REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ftz_1_A DATA FIRST_RESID 4 DATA SEQUENCE VDTCSLASPA SVCRTKHLHL RCSVDFTRRT LTGTAALTVQ SQEDNLRSLV DATA SEQUENCE LDTKDLTIEK VVINGQEVKY ALGERQSYKG SPMEISLPIA LSKNQEIVIE DATA SEQUENCE ISFETSPKSS ALQWLTPEQT SGKEHPYLFS QCQAIHCRAI LPCQDTPSVK DATA SEQUENCE LTYTAEVSVP KELVALMSAI RDGETPDPED PSRKIYKFIQ KVPIPCYLIA DATA SEQUENCE LVVGALESRQ IGPRTLVWSE KEQVEKSAYE FSETESMLKI AEDLGGPYVW DATA SEQUENCE GQYDLLVLPP SFPYGGMENP CLTFVTPTLL AGDKSLSNVI AHEISHSWTG DATA SEQUENCE NLVTNKTWDH FWLNEGHTVY LERHICGRLF GEKFRHFNAL GGWGELQNSV DATA SEQUENCE KTFGETHPFT KLVVDLTDID PDVAYSSVPY EKGFALLFYL EQLLGGPEIF DATA SEQUENCE LGFLKAYVEK FSYKSITTDD WKDFLYSYFK DKVDVLNQVD WNAWLYSPGL DATA SEQUENCE PPIKPNYDMT LTNACIALSQ RWITAKEDDL NSFNATDLKD LSSHQLNEFL DATA SEQUENCE AQTLQRAPLP LGHIKRMQEV YNFNAINNSE IRFRWLRLCI QSKWEDAIPL DATA SEQUENCE ALKMATEQGR MKFTRPLFKD LAAFDKSHDQ AVRTYQEHKA SMHPVTAMLV DATA SEQUENCE GKDLKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.128 176.094 0.057 0.000 1.182 4 V CA 0.000 62.328 62.300 0.046 0.000 1.235 4 V CB 0.000 31.849 31.823 0.043 0.000 1.184 5 D N 3.769 124.197 120.400 0.048 0.000 2.441 5 D HA 0.345 4.980 4.640 -0.008 0.000 0.221 5 D C 1.432 177.777 176.300 0.076 0.000 1.156 5 D CA 0.584 54.619 54.000 0.059 0.000 0.896 5 D CB 1.805 42.628 40.800 0.038 0.000 1.028 5 D HN 1.024 nan 8.370 nan 0.000 0.509 6 T N -0.308 114.300 114.554 0.090 0.000 3.215 6 T HA -0.027 4.319 4.350 -0.008 0.000 0.254 6 T C 1.581 176.350 174.700 0.115 0.000 1.149 6 T CA -0.009 62.145 62.100 0.089 0.000 1.042 6 T CB -0.440 68.480 68.868 0.087 0.000 0.966 6 T HN 0.379 nan 8.240 nan 0.000 0.534 7 C N 1.024 120.412 119.300 0.147 0.000 2.799 7 C HA 0.502 4.957 4.460 -0.008 0.000 0.267 7 C C 1.306 176.369 174.990 0.122 0.000 1.257 7 C CA -0.577 58.546 59.018 0.175 0.000 1.702 7 C CB -0.886 27.003 27.740 0.250 0.000 1.934 7 C HN 0.630 nan 8.230 nan 0.000 0.594 8 S N -0.292 115.463 115.700 0.092 0.000 2.532 8 S HA 0.657 5.122 4.470 -0.008 0.000 0.301 8 S C 0.161 174.778 174.600 0.028 0.000 1.083 8 S CA -0.517 57.718 58.200 0.060 0.000 1.025 8 S CB 0.782 64.022 63.200 0.066 0.000 1.056 8 S HN 0.389 nan 8.310 nan 0.000 0.494 9 L N 2.623 123.852 121.223 0.010 0.000 2.693 9 L HA 0.423 4.759 4.340 -0.008 0.000 0.235 9 L C 1.166 178.038 176.870 0.004 0.000 1.127 9 L CA -0.224 54.616 54.840 -0.001 0.000 0.914 9 L CB -0.299 41.750 42.059 -0.017 0.000 1.193 9 L HN 0.674 nan 8.230 nan 0.000 0.502 10 A N 0.095 122.920 122.820 0.008 0.000 2.313 10 A HA 0.398 4.714 4.320 -0.008 0.000 0.261 10 A C 0.611 178.201 177.584 0.010 0.000 1.090 10 A CA -0.190 51.851 52.037 0.007 0.000 0.807 10 A CB 0.265 19.268 19.000 0.005 0.000 1.055 10 A HN 0.185 nan 8.150 nan 0.000 0.492 11 S N 2.560 118.265 115.700 0.009 0.000 2.558 11 S HA 0.245 4.710 4.470 -0.008 0.000 0.293 11 S C -1.962 172.644 174.600 0.011 0.000 1.292 11 S CA -0.365 57.841 58.200 0.010 0.000 1.063 11 S CB -0.213 62.994 63.200 0.010 0.000 0.831 11 S HN 0.646 nan 8.310 nan 0.000 0.499 12 P HA 0.248 nan 4.420 nan 0.000 0.277 12 P C 0.427 177.732 177.300 0.009 0.000 1.271 12 P CA -0.492 62.615 63.100 0.011 0.000 0.795 12 P CB 0.583 32.290 31.700 0.013 0.000 1.101 13 A N 0.972 123.795 122.820 0.006 0.000 2.024 13 A HA -0.165 4.151 4.320 -0.008 0.000 0.220 13 A C 2.118 179.705 177.584 0.006 0.000 1.164 13 A CA 2.186 54.225 52.037 0.005 0.000 0.643 13 A CB -1.741 17.259 19.000 0.000 0.000 0.806 13 A HN 0.655 nan 8.150 nan 0.000 0.451 14 S N -1.100 114.604 115.700 0.007 0.000 2.481 14 S HA 0.007 4.472 4.470 -0.008 0.000 0.231 14 S C 1.489 176.094 174.600 0.008 0.000 0.996 14 S CA 1.145 59.350 58.200 0.008 0.000 0.942 14 S CB -0.215 62.990 63.200 0.009 0.000 0.768 14 S HN 0.230 nan 8.310 nan 0.000 0.520 15 V N 0.911 120.830 119.914 0.009 0.000 2.521 15 V HA 0.238 4.353 4.120 -0.008 0.000 0.239 15 V C 1.177 177.276 176.094 0.009 0.000 1.053 15 V CA 0.782 63.087 62.300 0.009 0.000 1.073 15 V CB 0.084 31.913 31.823 0.010 0.000 0.746 15 V HN 0.912 nan 8.190 nan 0.000 0.476 16 C N -0.308 118.998 119.300 0.009 0.000 3.170 16 C HA 0.789 5.244 4.460 -0.008 0.000 0.319 16 C C -0.890 174.106 174.990 0.010 0.000 1.260 16 C CA -1.286 57.738 59.018 0.010 0.000 1.374 16 C CB 1.556 29.303 27.740 0.011 0.000 1.739 16 C HN 0.428 nan 8.230 nan 0.000 0.479 17 R N 1.074 121.581 120.500 0.011 0.000 2.513 17 R HA 0.618 4.953 4.340 -0.008 0.000 0.301 17 R C -0.691 175.619 176.300 0.018 0.000 0.968 17 R CA -0.284 55.824 56.100 0.013 0.000 0.872 17 R CB 2.182 32.489 30.300 0.012 0.000 1.177 17 R HN 0.850 nan 8.270 nan 0.000 0.444 18 T N 3.877 118.441 114.554 0.018 0.000 2.817 18 T HA 0.061 4.406 4.350 -0.008 0.000 0.295 18 T C 1.016 175.739 174.700 0.039 0.000 0.958 18 T CA -0.185 61.930 62.100 0.026 0.000 1.157 18 T CB 0.659 69.535 68.868 0.013 0.000 0.898 18 T HN 0.273 nan 8.240 nan 0.000 0.536 19 K N 1.693 122.129 120.400 0.061 0.000 2.276 19 K HA 0.134 4.449 4.320 -0.008 0.000 0.198 19 K C 0.531 177.224 176.600 0.154 0.000 1.052 19 K CA 0.674 57.010 56.287 0.081 0.000 0.984 19 K CB 0.186 32.726 32.500 0.067 0.000 0.836 19 K HN 0.759 nan 8.250 nan 0.000 0.490 20 H N -1.127 117.968 119.070 0.042 0.000 3.079 20 H HA 0.449 5.001 4.556 -0.008 0.000 0.356 20 H C -2.011 173.370 175.328 0.088 0.000 1.221 20 H CA -0.987 55.104 56.048 0.071 0.000 1.185 20 H CB 1.317 31.116 29.762 0.062 0.000 1.882 20 H HN -0.085 nan 8.280 nan 0.000 0.543 21 L N 4.449 125.416 121.223 -0.426 0.000 2.333 21 L HA 0.379 4.714 4.340 -0.008 0.000 0.280 21 L C -1.406 175.335 176.870 -0.215 0.000 1.004 21 L CA -0.352 54.363 54.840 -0.209 0.000 0.820 21 L CB 1.194 43.161 42.059 -0.153 0.000 1.247 21 L HN 0.813 nan 8.230 nan 0.000 0.416 22 H N 5.843 124.909 119.070 -0.006 0.000 2.597 22 H HA 0.371 4.922 4.556 -0.008 0.000 0.303 22 H C -1.523 173.861 175.328 0.092 0.000 1.057 22 H CA -0.778 55.331 56.048 0.102 0.000 1.261 22 H CB 1.627 31.506 29.762 0.196 0.000 1.397 22 H HN 0.667 nan 8.280 nan 0.000 0.461 23 L N 6.387 127.406 121.223 -0.340 0.000 2.272 23 L HA 0.367 4.702 4.340 -0.008 0.000 0.289 23 L C -0.518 176.163 176.870 -0.316 0.000 1.032 23 L CA -0.378 54.331 54.840 -0.220 0.000 0.810 23 L CB 0.975 42.980 42.059 -0.091 0.000 1.205 23 L HN 0.624 nan 8.230 nan 0.000 0.422 24 R N 5.491 125.877 120.500 -0.190 0.000 2.388 24 R HA 0.703 5.038 4.340 -0.008 0.000 0.314 24 R C -1.375 174.891 176.300 -0.057 0.000 0.959 24 R CA -0.398 55.637 56.100 -0.108 0.000 0.851 24 R CB 0.741 31.009 30.300 -0.052 0.000 1.168 24 R HN 0.942 nan 8.270 nan 0.000 0.472 25 C N 0.346 119.628 119.300 -0.029 0.000 3.241 25 C HA 0.801 5.256 4.460 -0.008 0.000 0.312 25 C C -0.763 174.218 174.990 -0.014 0.000 1.350 25 C CA -0.933 58.052 59.018 -0.055 0.000 1.415 25 C CB 1.736 29.451 27.740 -0.041 0.000 1.770 25 C HN 0.708 nan 8.230 nan 0.000 0.466 26 S N 0.292 115.972 115.700 -0.033 0.000 2.521 26 S HA 0.729 5.195 4.470 -0.008 0.000 0.295 26 S C -1.052 173.552 174.600 0.007 0.000 1.098 26 S CA -0.343 57.861 58.200 0.006 0.000 0.999 26 S CB 1.367 64.567 63.200 0.001 0.000 1.034 26 S HN 1.064 nan 8.310 nan 0.000 0.483 27 V N 4.741 124.674 119.914 0.032 0.000 2.334 27 V HA 0.330 4.445 4.120 -0.008 0.000 0.267 27 V C -0.168 175.935 176.094 0.014 0.000 1.040 27 V CA -0.600 61.701 62.300 0.002 0.000 0.866 27 V CB 1.039 32.804 31.823 -0.097 0.000 1.019 27 V HN 0.841 nan 8.190 nan 0.000 0.468 28 D N 4.041 124.442 120.400 0.003 0.000 2.443 28 D HA 0.282 4.917 4.640 -0.008 0.000 0.221 28 D C 0.592 176.822 176.300 -0.117 0.000 1.097 28 D CA -0.374 53.616 54.000 -0.018 0.000 0.865 28 D CB 0.836 41.603 40.800 -0.056 0.000 1.034 28 D HN 0.353 nan 8.370 nan 0.000 0.511 29 F N 0.982 120.993 119.950 0.102 0.000 2.325 29 F HA -0.117 4.406 4.527 -0.008 0.000 0.299 29 F C 2.721 178.480 175.800 -0.068 0.000 1.090 29 F CA 1.276 59.328 58.000 0.088 0.000 1.392 29 F CB -0.216 38.902 39.000 0.197 0.000 1.053 29 F HN 0.404 nan 8.300 nan 0.000 0.521 30 T N -1.862 112.753 114.554 0.103 0.000 2.951 30 T HA -0.106 4.239 4.350 -0.008 0.000 0.268 30 T C 1.892 176.540 174.700 -0.085 0.000 1.073 30 T CA 0.982 63.094 62.100 0.020 0.000 1.134 30 T CB -0.190 68.694 68.868 0.026 0.000 0.884 30 T HN 0.256 nan 8.240 nan 0.000 0.479 31 R N 0.096 120.496 120.500 -0.166 0.000 2.365 31 R HA 0.385 4.721 4.340 -0.008 0.000 0.223 31 R C 0.322 176.345 176.300 -0.462 0.000 0.899 31 R CA -0.335 55.621 56.100 -0.240 0.000 1.059 31 R CB 0.270 30.465 30.300 -0.176 0.000 1.086 31 R HN 0.247 nan 8.270 nan 0.000 0.522 32 R N 1.281 121.300 120.500 -0.801 0.000 3.422 32 R HA -0.135 4.200 4.340 -0.008 0.000 0.267 32 R C -0.735 174.800 176.300 -1.275 0.000 1.074 32 R CA 1.184 56.200 56.100 -1.806 0.000 0.718 32 R CB -2.200 27.252 30.300 -1.412 0.000 1.157 32 R HN 0.365 nan 8.270 nan 0.000 0.440 33 T N -2.539 111.610 114.554 -0.674 0.000 2.893 33 T HA 0.661 5.006 4.350 -0.008 0.000 0.291 33 T C -0.166 174.579 174.700 0.074 0.000 1.028 33 T CA -1.086 60.918 62.100 -0.161 0.000 0.995 33 T CB 2.541 71.329 68.868 -0.133 0.000 1.051 33 T HN 0.219 nan 8.240 nan 0.000 0.470 34 L N 2.020 123.340 121.223 0.161 0.000 2.296 34 L HA 0.717 5.053 4.340 -0.008 0.000 0.286 34 L C -0.738 176.092 176.870 -0.066 0.000 1.023 34 L CA -0.152 54.741 54.840 0.089 0.000 0.812 34 L CB 1.528 43.672 42.059 0.141 0.000 1.223 34 L HN 0.927 nan 8.230 nan 0.000 0.421 35 T N 3.714 118.162 114.554 -0.175 0.000 2.861 35 T HA 0.878 5.223 4.350 -0.008 0.000 0.287 35 T C -0.068 174.375 174.700 -0.428 0.000 1.003 35 T CA -0.052 61.848 62.100 -0.333 0.000 0.977 35 T CB 1.794 70.549 68.868 -0.188 0.000 0.996 35 T HN 0.997 nan 8.240 nan 0.000 0.448 36 G N 1.562 109.958 108.800 -0.675 0.000 2.441 36 G HA2 0.461 4.416 3.960 -0.008 0.000 0.222 36 G HA3 0.461 4.416 3.960 -0.008 0.000 0.222 36 G C -1.064 173.556 174.900 -0.467 0.000 1.254 36 G CA -0.110 44.717 45.100 -0.456 0.000 0.959 36 G HN 1.009 nan 8.290 nan 0.000 0.474 37 T N -2.048 112.416 114.554 -0.150 0.000 2.861 37 T HA 0.809 5.154 4.350 -0.008 0.000 0.287 37 T C -0.368 174.471 174.700 0.231 0.000 1.003 37 T CA 0.300 62.445 62.100 0.076 0.000 0.977 37 T CB 1.894 70.793 68.868 0.051 0.000 0.996 37 T HN 2.039 nan 8.240 nan 0.000 0.448 38 A N 2.136 125.146 122.820 0.318 0.000 2.277 38 A HA 0.792 5.107 4.320 -0.008 0.000 0.318 38 A C 0.346 177.984 177.584 0.089 0.000 1.339 38 A CA -0.878 51.250 52.037 0.151 0.000 0.875 38 A CB -0.005 19.004 19.000 0.015 0.000 1.158 38 A HN 1.401 nan 8.150 nan 0.000 0.514 39 A N 3.856 126.736 122.820 0.100 0.000 2.294 39 A HA 0.606 4.921 4.320 -0.008 0.000 0.316 39 A C -0.292 177.355 177.584 0.106 0.000 1.359 39 A CA -0.265 51.843 52.037 0.118 0.000 0.956 39 A CB -0.261 18.849 19.000 0.184 0.000 1.155 39 A HN 0.799 nan 8.150 nan 0.000 0.544 40 L N 2.685 123.947 121.223 0.064 0.000 2.265 40 L HA 0.319 4.655 4.340 -0.008 0.000 0.288 40 L C 0.198 177.112 176.870 0.073 0.000 1.058 40 L CA -0.271 54.600 54.840 0.052 0.000 0.809 40 L CB 1.463 43.529 42.059 0.012 0.000 1.179 40 L HN 0.560 nan 8.230 nan 0.000 0.429 41 T N 3.278 117.896 114.554 0.105 0.000 2.723 41 T HA 0.382 4.727 4.350 -0.008 0.000 0.297 41 T C 0.004 174.743 174.700 0.065 0.000 0.925 41 T CA -0.284 61.872 62.100 0.094 0.000 1.030 41 T CB 0.945 69.889 68.868 0.127 0.000 0.905 41 T HN 0.194 nan 8.240 nan 0.000 0.502 42 V N 4.373 124.313 119.914 0.043 0.000 2.495 42 V HA 0.434 4.549 4.120 -0.008 0.000 0.298 42 V C -0.052 176.056 176.094 0.024 0.000 1.031 42 V CA -0.927 61.392 62.300 0.030 0.000 0.871 42 V CB 1.872 33.709 31.823 0.023 0.000 0.988 42 V HN 0.782 nan 8.190 nan 0.000 0.432 43 Q N 2.621 122.433 119.800 0.020 0.000 2.307 43 Q HA 0.447 4.783 4.340 -0.008 0.000 0.262 43 Q C -0.163 175.844 176.000 0.011 0.000 0.961 43 Q CA -0.232 55.580 55.803 0.014 0.000 0.882 43 Q CB 1.653 30.398 28.738 0.011 0.000 1.264 43 Q HN 0.781 nan 8.270 nan 0.000 0.446 44 S N 2.570 118.276 115.700 0.010 0.000 2.549 44 S HA 0.041 4.506 4.470 -0.008 0.000 0.283 44 S C 0.399 175.003 174.600 0.007 0.000 1.320 44 S CA -0.049 58.156 58.200 0.009 0.000 1.058 44 S CB 0.619 63.824 63.200 0.009 0.000 0.882 44 S HN 0.708 nan 8.310 nan 0.000 0.498 45 Q N 2.301 122.106 119.800 0.007 0.000 2.219 45 Q HA 0.348 4.683 4.340 -0.008 0.000 0.209 45 Q C -0.359 175.645 176.000 0.006 0.000 0.854 45 Q CA 0.331 56.137 55.803 0.006 0.000 0.960 45 Q CB 0.545 29.287 28.738 0.007 0.000 1.116 45 Q HN 0.709 nan 8.270 nan 0.000 0.500 46 E N 0.377 120.581 120.200 0.007 0.000 2.343 46 E HA 0.235 4.580 4.350 -0.008 0.000 0.270 46 E C -1.396 175.208 176.600 0.006 0.000 0.895 46 E CA -0.697 55.707 56.400 0.007 0.000 0.767 46 E CB 1.737 31.441 29.700 0.008 0.000 1.248 46 E HN -0.093 nan 8.360 nan 0.000 0.440 47 D N 0.773 121.176 120.400 0.006 0.000 2.399 47 D HA 0.020 4.655 4.640 -0.008 0.000 0.241 47 D C 0.073 176.377 176.300 0.006 0.000 1.133 47 D CA 0.590 54.594 54.000 0.005 0.000 0.890 47 D CB 0.387 41.190 40.800 0.005 0.000 1.201 47 D HN 0.484 nan 8.370 nan 0.000 0.432 48 N N 1.445 120.149 118.700 0.006 0.000 2.740 48 N HA -0.213 4.522 4.740 -0.008 0.000 0.248 48 N C -1.331 174.184 175.510 0.008 0.000 1.062 48 N CA 0.159 53.213 53.050 0.007 0.000 0.704 48 N CB -1.195 37.295 38.487 0.006 0.000 0.968 48 N HN 0.380 nan 8.380 nan 0.000 0.547 49 L N 0.579 121.807 121.223 0.009 0.000 2.360 49 L HA 0.344 4.679 4.340 -0.008 0.000 0.276 49 L C 1.246 178.123 176.870 0.012 0.000 1.121 49 L CA 0.522 55.368 54.840 0.011 0.000 0.845 49 L CB 0.655 42.720 42.059 0.011 0.000 1.143 49 L HN 0.268 nan 8.230 nan 0.000 0.452 50 R N 1.950 122.458 120.500 0.013 0.000 2.469 50 R HA 0.281 4.617 4.340 -0.008 0.000 0.250 50 R C -0.353 175.958 176.300 0.019 0.000 0.909 50 R CA 0.457 56.566 56.100 0.015 0.000 1.050 50 R CB 0.475 30.783 30.300 0.013 0.000 1.256 50 R HN 0.784 nan 8.270 nan 0.000 0.550 51 S N 0.607 116.318 115.700 0.019 0.000 2.596 51 S HA 0.711 5.176 4.470 -0.008 0.000 0.270 51 S C -1.263 173.349 174.600 0.021 0.000 1.155 51 S CA -0.973 57.240 58.200 0.023 0.000 0.827 51 S CB 2.229 65.442 63.200 0.023 0.000 1.130 51 S HN 0.054 nan 8.310 nan 0.000 0.467 52 L N -1.341 119.896 121.223 0.024 0.000 2.671 52 L HA 0.906 5.241 4.340 -0.008 0.000 0.259 52 L C -1.832 175.050 176.870 0.021 0.000 1.021 52 L CA -0.888 53.964 54.840 0.019 0.000 0.871 52 L CB 0.589 42.658 42.059 0.016 0.000 1.472 52 L HN 0.666 nan 8.230 nan 0.000 0.410 53 V N 1.950 121.874 119.914 0.015 0.000 2.604 53 V HA 0.629 4.744 4.120 -0.008 0.000 0.305 53 V C 0.094 176.191 176.094 0.004 0.000 1.043 53 V CA -0.461 61.847 62.300 0.014 0.000 0.888 53 V CB 1.965 33.796 31.823 0.013 0.000 0.995 53 V HN 0.681 nan 8.190 nan 0.000 0.429 54 L N 2.375 123.596 121.223 -0.003 0.000 2.333 54 L HA 0.624 4.959 4.340 -0.008 0.000 0.269 54 L C -0.364 176.493 176.870 -0.021 0.000 1.010 54 L CA -0.839 53.989 54.840 -0.019 0.000 0.818 54 L CB 1.927 43.963 42.059 -0.039 0.000 1.306 54 L HN 0.536 nan 8.230 nan 0.000 0.430 55 D N 1.149 121.532 120.400 -0.028 0.000 2.345 55 D HA 0.369 5.004 4.640 -0.008 0.000 0.247 55 D C -0.101 176.169 176.300 -0.050 0.000 1.108 55 D CA 0.339 54.321 54.000 -0.030 0.000 0.894 55 D CB 1.861 42.649 40.800 -0.020 0.000 1.203 55 D HN 0.634 nan 8.370 nan 0.000 0.430 56 T N -1.284 113.245 114.554 -0.042 0.000 2.843 56 T HA 0.580 4.926 4.350 -0.008 0.000 0.302 56 T C -0.813 173.870 174.700 -0.028 0.000 1.232 56 T CA -1.047 61.022 62.100 -0.051 0.000 1.009 56 T CB 2.631 71.474 68.868 -0.042 0.000 1.254 56 T HN 0.294 nan 8.240 nan 0.000 0.504 57 K N 1.020 121.409 120.400 -0.018 0.000 2.656 57 K HA 0.334 4.649 4.320 -0.008 0.000 0.253 57 K C -1.088 175.523 176.600 0.019 0.000 1.002 57 K CA -0.446 55.845 56.287 0.005 0.000 0.880 57 K CB 0.779 33.292 32.500 0.021 0.000 1.232 57 K HN 0.807 nan 8.250 nan 0.000 0.456 58 D N 2.297 122.710 120.400 0.021 0.000 2.870 58 D HA -0.200 4.436 4.640 -0.008 0.000 0.228 58 D C -0.436 175.888 176.300 0.040 0.000 1.147 58 D CA 1.044 55.061 54.000 0.029 0.000 0.757 58 D CB -0.767 40.052 40.800 0.031 0.000 1.091 58 D HN 0.441 nan 8.370 nan 0.000 0.429 59 L N 0.271 121.517 121.223 0.039 0.000 2.325 59 L HA 0.352 4.687 4.340 -0.008 0.000 0.279 59 L C 0.887 177.802 176.870 0.074 0.000 1.054 59 L CA -0.323 54.557 54.840 0.067 0.000 0.804 59 L CB 1.613 43.691 42.059 0.032 0.000 1.200 59 L HN -0.217 nan 8.230 nan 0.000 0.436 60 T N 3.838 118.450 114.554 0.097 0.000 2.743 60 T HA 0.462 4.807 4.350 -0.008 0.000 0.292 60 T C 0.022 174.784 174.700 0.103 0.000 0.972 60 T CA -0.388 61.762 62.100 0.083 0.000 0.967 60 T CB 0.811 69.713 68.868 0.056 0.000 0.926 60 T HN 0.168 nan 8.240 nan 0.000 0.459 61 I N 3.252 123.878 120.570 0.092 0.000 2.331 61 I HA 0.276 4.441 4.170 -0.008 0.000 0.292 61 I C 1.339 177.501 176.117 0.074 0.000 0.998 61 I CA -0.348 60.980 61.300 0.048 0.000 1.267 61 I CB 1.466 39.419 38.000 -0.078 0.000 1.386 61 I HN 0.811 nan 8.210 nan 0.000 0.476 62 E N 6.386 126.608 120.200 0.038 0.000 2.127 62 E HA 0.043 4.388 4.350 -0.008 0.000 0.191 62 E C -0.056 176.593 176.600 0.081 0.000 0.964 62 E CA 0.637 57.072 56.400 0.058 0.000 0.832 62 E CB 0.748 30.460 29.700 0.020 0.000 0.790 62 E HN 0.721 nan 8.360 nan 0.000 0.465 63 K N -1.413 118.984 120.400 -0.005 0.000 2.711 63 K HA 0.383 4.698 4.320 -0.008 0.000 0.294 63 K C -1.609 174.919 176.600 -0.120 0.000 1.037 63 K CA -0.877 55.416 56.287 0.010 0.000 0.858 63 K CB 1.649 34.189 32.500 0.067 0.000 1.521 63 K HN -0.113 nan 8.250 nan 0.000 0.386 64 V N 1.261 121.133 119.914 -0.069 0.000 2.525 64 V HA 0.438 4.553 4.120 -0.008 0.000 0.299 64 V C -0.995 175.113 176.094 0.023 0.000 1.034 64 V CA -0.800 61.460 62.300 -0.065 0.000 0.863 64 V CB 1.694 33.450 31.823 -0.111 0.000 0.999 64 V HN 0.567 nan 8.190 nan 0.000 0.423 65 V N 6.431 126.358 119.914 0.021 0.000 2.448 65 V HA 0.610 4.725 4.120 -0.008 0.000 0.295 65 V C -0.405 175.708 176.094 0.033 0.000 1.025 65 V CA -0.387 61.933 62.300 0.034 0.000 0.859 65 V CB 1.849 33.692 31.823 0.033 0.000 0.988 65 V HN 0.728 nan 8.190 nan 0.000 0.431 66 I N 4.124 124.714 120.570 0.035 0.000 2.569 66 I HA 0.482 4.647 4.170 -0.008 0.000 0.290 66 I C -0.083 176.051 176.117 0.028 0.000 1.088 66 I CA -0.724 60.595 61.300 0.031 0.000 1.047 66 I CB 2.185 40.204 38.000 0.032 0.000 1.237 66 I HN 0.628 nan 8.210 nan 0.000 0.421 67 N N 4.559 123.274 118.700 0.025 0.000 2.721 67 N HA -0.204 4.531 4.740 -0.008 0.000 0.249 67 N C 0.912 176.434 175.510 0.021 0.000 1.072 67 N CA 1.358 54.420 53.050 0.020 0.000 0.710 67 N CB -1.054 37.444 38.487 0.018 0.000 0.993 67 N HN 1.212 nan 8.380 nan 0.000 0.547 68 G N -1.776 107.037 108.800 0.023 0.000 2.184 68 G HA2 -0.334 3.622 3.960 -0.008 0.000 0.264 68 G HA3 -0.334 3.622 3.960 -0.008 0.000 0.264 68 G C -0.184 174.730 174.900 0.024 0.000 0.975 68 G CA 0.801 45.914 45.100 0.022 0.000 0.642 68 G HN 0.499 nan 8.290 nan 0.000 0.536 69 Q N 0.135 119.951 119.800 0.027 0.000 2.387 69 Q HA 0.465 4.800 4.340 -0.008 0.000 0.273 69 Q C -0.145 175.878 176.000 0.039 0.000 1.089 69 Q CA -0.695 55.126 55.803 0.030 0.000 0.824 69 Q CB 1.492 30.246 28.738 0.027 0.000 1.367 69 Q HN 0.602 nan 8.270 nan 0.000 0.443 70 E N 0.978 121.206 120.200 0.046 0.000 2.384 70 E HA 0.267 4.612 4.350 -0.008 0.000 0.266 70 E C 0.035 176.679 176.600 0.074 0.000 1.012 70 E CA -0.230 56.209 56.400 0.066 0.000 0.901 70 E CB 0.925 30.669 29.700 0.073 0.000 0.967 70 E HN 0.384 nan 8.360 nan 0.000 0.435 71 V N -0.162 119.812 119.914 0.101 0.000 3.019 71 V HA 0.498 4.614 4.120 -0.008 0.000 0.317 71 V C -0.432 175.757 176.094 0.159 0.000 1.094 71 V CA -1.322 61.039 62.300 0.102 0.000 1.000 71 V CB 1.680 33.554 31.823 0.085 0.000 1.060 71 V HN 0.418 nan 8.190 nan 0.000 0.443 72 K N 2.141 122.604 120.400 0.104 0.000 2.326 72 K HA 0.544 4.860 4.320 -0.008 0.000 0.275 72 K C -0.725 175.972 176.600 0.161 0.000 1.018 72 K CA 0.323 56.651 56.287 0.067 0.000 0.962 72 K CB 0.466 32.968 32.500 0.003 0.000 0.953 72 K HN 0.877 nan 8.250 nan 0.000 0.475 73 Y N -1.374 118.933 120.300 0.010 0.000 2.625 73 Y HA 0.787 5.332 4.550 -0.009 0.000 0.338 73 Y C -1.387 174.517 175.900 0.007 0.000 1.123 73 Y CA -1.617 56.488 58.100 0.009 0.000 1.046 73 Y CB 1.328 39.795 38.460 0.013 0.000 1.299 73 Y HN 0.490 nan 8.280 nan 0.000 0.464 74 A N 2.043 124.912 122.820 0.080 0.000 2.520 74 A HA 0.735 5.051 4.320 -0.008 0.000 0.298 74 A C -2.123 175.527 177.584 0.110 0.000 1.051 74 A CA -0.854 51.182 52.037 -0.001 0.000 0.690 74 A CB 1.482 20.462 19.000 -0.033 0.000 1.281 74 A HN 0.810 nan 8.150 nan 0.000 0.402 75 L N 2.290 123.565 121.223 0.087 0.000 2.282 75 L HA 0.574 4.910 4.340 -0.008 0.000 0.288 75 L C 1.145 178.036 176.870 0.034 0.000 1.033 75 L CA -0.416 54.472 54.840 0.079 0.000 0.807 75 L CB 1.719 43.834 42.059 0.094 0.000 1.209 75 L HN 0.934 nan 8.230 nan 0.000 0.423 76 G N 1.799 110.614 108.800 0.024 0.000 2.651 76 G HA2 0.123 4.079 3.960 -0.008 0.000 0.260 76 G HA3 0.123 4.079 3.960 -0.008 0.000 0.260 76 G C -0.342 174.559 174.900 0.002 0.000 1.216 76 G CA -0.438 44.666 45.100 0.007 0.000 0.913 76 G HN 0.654 nan 8.290 nan 0.000 0.535 77 E N -0.587 119.610 120.200 -0.005 0.000 2.415 77 E HA 0.060 4.405 4.350 -0.008 0.000 0.262 77 E C 0.693 177.282 176.600 -0.018 0.000 1.038 77 E CA -0.337 56.057 56.400 -0.009 0.000 0.921 77 E CB 0.516 30.210 29.700 -0.011 0.000 0.950 77 E HN 0.381 nan 8.360 nan 0.000 0.438 78 R N 2.855 123.344 120.500 -0.019 0.000 2.537 78 R HA -0.037 4.298 4.340 -0.008 0.000 0.280 78 R C -0.333 175.935 176.300 -0.053 0.000 1.058 78 R CA 0.436 56.517 56.100 -0.032 0.000 1.057 78 R CB 0.431 30.718 30.300 -0.021 0.000 0.973 78 R HN 0.579 nan 8.270 nan 0.000 0.438 79 Q N 3.167 122.914 119.800 -0.089 0.000 2.842 79 Q HA 0.102 4.438 4.340 -0.008 0.000 0.323 79 Q C 0.054 175.917 176.000 -0.228 0.000 1.111 79 Q CA -0.205 55.516 55.803 -0.137 0.000 1.047 79 Q CB 1.100 29.750 28.738 -0.147 0.000 1.280 79 Q HN 0.953 nan 8.270 nan 0.000 0.475 80 S N 0.587 116.201 115.700 -0.143 0.000 3.938 80 S HA -0.363 4.102 4.470 -0.008 0.000 0.624 80 S C 0.991 175.509 174.600 -0.138 0.000 2.186 80 S CA 1.919 60.049 58.200 -0.116 0.000 4.144 80 S CB -1.091 62.047 63.200 -0.103 0.000 0.230 80 S HN 0.819 nan 8.310 nan 0.000 0.755 81 Y N 0.840 121.142 120.300 0.005 0.000 2.483 81 Y HA 0.246 4.788 4.550 -0.012 0.000 0.291 81 Y C 2.056 177.940 175.900 -0.028 0.000 1.143 81 Y CA 1.342 59.439 58.100 -0.005 0.000 1.289 81 Y CB -0.559 37.894 38.460 -0.012 0.000 0.983 81 Y HN 0.410 nan 8.280 nan 0.000 0.556 82 K N 0.963 121.051 120.400 -0.521 0.000 2.365 82 K HA 0.208 4.523 4.320 -0.008 0.000 0.199 82 K C 1.303 177.832 176.600 -0.119 0.000 1.045 82 K CA 0.570 56.699 56.287 -0.263 0.000 0.962 82 K CB -0.277 32.023 32.500 -0.333 0.000 0.759 82 K HN 0.634 nan 8.250 nan 0.000 0.469 83 G N 0.417 109.156 108.800 -0.102 0.000 2.584 83 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.229 83 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.229 83 G C -0.763 174.105 174.900 -0.053 0.000 1.320 83 G CA -0.485 44.584 45.100 -0.050 0.000 0.891 83 G HN 0.151 nan 8.290 nan 0.000 0.573 84 S N 2.892 118.574 115.700 -0.029 0.000 2.478 84 S HA 0.714 5.179 4.470 -0.008 0.000 0.312 84 S C -2.429 172.164 174.600 -0.011 0.000 1.094 84 S CA -0.641 57.548 58.200 -0.018 0.000 1.081 84 S CB 2.561 65.761 63.200 -0.001 0.000 1.007 84 S HN 0.758 nan 8.310 nan 0.000 0.475 85 P HA 0.183 nan 4.420 nan 0.000 0.275 85 P C -1.023 176.289 177.300 0.020 0.000 1.227 85 P CA -0.399 62.701 63.100 -0.001 0.000 0.781 85 P CB 0.567 32.266 31.700 -0.003 0.000 0.906 86 M N 2.496 122.110 119.600 0.023 0.000 2.085 86 M HA 0.276 4.751 4.480 -0.008 0.000 0.309 86 M C -0.368 175.966 176.300 0.057 0.000 0.947 86 M CA -0.590 54.742 55.300 0.054 0.000 0.918 86 M CB 1.171 33.790 32.600 0.031 0.000 1.504 86 M HN 0.302 nan 8.290 nan 0.000 0.420 87 E N 5.322 125.570 120.200 0.079 0.000 2.200 87 E HA 0.471 4.816 4.350 -0.008 0.000 0.283 87 E C -1.512 175.151 176.600 0.105 0.000 1.015 87 E CA -0.447 55.994 56.400 0.068 0.000 0.819 87 E CB 1.099 30.828 29.700 0.048 0.000 1.081 87 E HN 0.738 nan 8.360 nan 0.000 0.397 88 I N 3.186 123.804 120.570 0.081 0.000 2.378 88 I HA 0.189 4.355 4.170 -0.008 0.000 0.291 88 I C -0.315 175.844 176.117 0.070 0.000 0.992 88 I CA -0.747 60.612 61.300 0.098 0.000 1.154 88 I CB 2.077 40.115 38.000 0.064 0.000 1.315 88 I HN 0.385 nan 8.210 nan 0.000 0.448 89 S N 6.973 122.719 115.700 0.078 0.000 2.416 89 S HA 0.433 4.898 4.470 -0.008 0.000 0.287 89 S C -0.001 174.627 174.600 0.047 0.000 1.139 89 S CA -0.609 57.622 58.200 0.051 0.000 1.058 89 S CB 0.154 63.380 63.200 0.043 0.000 0.967 89 S HN 0.326 nan 8.310 nan 0.000 0.495 90 L N 5.952 127.196 121.223 0.035 0.000 2.416 90 L HA 0.186 4.521 4.340 -0.008 0.000 0.272 90 L C -0.833 176.053 176.870 0.027 0.000 1.161 90 L CA -1.413 53.446 54.840 0.031 0.000 0.845 90 L CB 0.279 42.353 42.059 0.024 0.000 1.119 90 L HN 0.435 nan 8.230 nan 0.000 0.464 91 P HA -0.011 nan 4.420 nan 0.000 0.221 91 P C 0.173 177.484 177.300 0.018 0.000 1.150 91 P CA 1.245 64.359 63.100 0.024 0.000 0.800 91 P CB 0.514 32.229 31.700 0.025 0.000 0.787 92 I N -0.762 119.818 120.570 0.017 0.000 2.569 92 I HA 0.409 4.574 4.170 -0.008 0.000 0.290 92 I C -0.122 176.003 176.117 0.013 0.000 1.088 92 I CA -1.600 59.709 61.300 0.013 0.000 1.047 92 I CB 2.211 40.219 38.000 0.012 0.000 1.237 92 I HN -0.215 nan 8.210 nan 0.000 0.421 93 A N 7.289 130.116 122.820 0.011 0.000 2.546 93 A HA 0.416 4.732 4.320 -0.008 0.000 0.243 93 A C -0.277 177.313 177.584 0.009 0.000 1.063 93 A CA 0.288 52.332 52.037 0.010 0.000 0.757 93 A CB -0.017 18.989 19.000 0.009 0.000 0.991 93 A HN 0.659 nan 8.150 nan 0.000 0.503 94 L N 2.808 124.036 121.223 0.010 0.000 2.322 94 L HA 0.454 4.789 4.340 -0.008 0.000 0.279 94 L C 0.945 177.819 176.870 0.007 0.000 1.036 94 L CA -0.543 54.302 54.840 0.009 0.000 0.807 94 L CB 1.717 43.782 42.059 0.010 0.000 1.226 94 L HN 0.893 nan 8.230 nan 0.000 0.433 95 S N 1.427 117.130 115.700 0.005 0.000 2.669 95 S HA 0.289 4.754 4.470 -0.008 0.000 0.270 95 S C -0.246 174.356 174.600 0.004 0.000 1.225 95 S CA -0.870 57.333 58.200 0.004 0.000 0.991 95 S CB 1.307 64.508 63.200 0.003 0.000 0.987 95 S HN 0.599 nan 8.310 nan 0.000 0.552 96 K N 0.715 121.117 120.400 0.003 0.000 2.451 96 K HA 0.021 4.336 4.320 -0.008 0.000 0.280 96 K C -0.083 176.518 176.600 0.002 0.000 1.020 96 K CA 0.386 56.675 56.287 0.003 0.000 1.008 96 K CB -0.216 32.285 32.500 0.003 0.000 0.917 96 K HN 0.716 nan 8.250 nan 0.000 0.478 97 N N 1.161 119.862 118.700 0.002 0.000 2.984 97 N HA -0.226 4.509 4.740 -0.008 0.000 0.227 97 N C -0.540 174.971 175.510 0.001 0.000 0.903 97 N CA 0.944 53.994 53.050 0.000 0.000 0.995 97 N CB -0.868 37.617 38.487 -0.003 0.000 1.065 97 N HN 0.797 nan 8.380 nan 0.000 0.585 98 Q N 1.192 120.994 119.800 0.002 0.000 2.364 98 Q HA 0.183 4.518 4.340 -0.008 0.000 0.267 98 Q C -0.571 175.433 176.000 0.006 0.000 0.999 98 Q CA 0.506 56.311 55.803 0.003 0.000 0.886 98 Q CB 0.573 29.314 28.738 0.004 0.000 1.243 98 Q HN 0.157 nan 8.270 nan 0.000 0.415 99 E N 3.579 123.782 120.200 0.005 0.000 2.183 99 E HA 0.475 4.820 4.350 -0.008 0.000 0.271 99 E C -0.707 175.901 176.600 0.012 0.000 0.919 99 E CA -0.539 55.867 56.400 0.010 0.000 0.781 99 E CB 1.484 31.188 29.700 0.007 0.000 1.140 99 E HN 0.574 nan 8.360 nan 0.000 0.402 100 I N -1.915 118.666 120.570 0.018 0.000 3.145 100 I HA 0.638 4.803 4.170 -0.008 0.000 0.313 100 I C -0.976 175.159 176.117 0.030 0.000 1.122 100 I CA -1.280 60.033 61.300 0.021 0.000 0.987 100 I CB 1.834 39.846 38.000 0.020 0.000 1.236 100 I HN 0.129 nan 8.210 nan 0.000 0.453 101 V N 3.840 123.774 119.914 0.033 0.000 2.384 101 V HA 0.470 4.585 4.120 -0.008 0.000 0.287 101 V C -0.100 176.019 176.094 0.042 0.000 1.020 101 V CA -0.317 62.010 62.300 0.046 0.000 0.850 101 V CB 1.227 33.081 31.823 0.051 0.000 0.987 101 V HN 0.469 nan 8.190 nan 0.000 0.436 102 I N 4.080 124.675 120.570 0.042 0.000 2.354 102 I HA 0.419 4.584 4.170 -0.008 0.000 0.286 102 I C 0.103 176.242 176.117 0.036 0.000 1.007 102 I CA -0.277 61.041 61.300 0.031 0.000 1.167 102 I CB 1.542 39.553 38.000 0.018 0.000 1.320 102 I HN 0.644 nan 8.210 nan 0.000 0.458 103 E N 7.434 127.658 120.200 0.039 0.000 2.081 103 E HA 0.500 4.845 4.350 -0.008 0.000 0.276 103 E C -1.094 175.526 176.600 0.033 0.000 0.950 103 E CA -0.547 55.883 56.400 0.051 0.000 0.776 103 E CB 0.996 30.732 29.700 0.059 0.000 1.094 103 E HN 0.495 nan 8.360 nan 0.000 0.402 104 I N 3.313 123.912 120.570 0.048 0.000 2.362 104 I HA 0.198 4.363 4.170 -0.008 0.000 0.289 104 I C -0.245 175.958 176.117 0.144 0.000 0.994 104 I CA -0.557 60.766 61.300 0.038 0.000 1.158 104 I CB 2.002 39.996 38.000 -0.010 0.000 1.315 104 I HN 0.354 nan 8.210 nan 0.000 0.451 105 S N 6.908 122.648 115.700 0.066 0.000 2.465 105 S HA 0.623 5.088 4.470 -0.008 0.000 0.279 105 S C -0.538 174.115 174.600 0.088 0.000 1.201 105 S CA -0.436 57.787 58.200 0.038 0.000 1.053 105 S CB 0.145 63.338 63.200 -0.013 0.000 0.953 105 S HN 0.459 nan 8.310 nan 0.000 0.488 106 F N 0.587 120.506 119.950 -0.051 0.000 2.643 106 F HA 0.812 5.335 4.527 -0.007 0.000 0.314 106 F C -0.793 174.990 175.800 -0.028 0.000 1.096 106 F CA -1.193 56.779 58.000 -0.047 0.000 0.953 106 F CB 1.339 40.306 39.000 -0.055 0.000 1.345 106 F HN 0.451 nan 8.300 nan 0.000 0.468 107 E N 0.921 121.166 120.200 0.076 0.000 2.314 107 E HA 0.465 4.811 4.350 -0.008 0.000 0.272 107 E C -1.178 175.538 176.600 0.194 0.000 0.884 107 E CA -0.898 55.505 56.400 0.005 0.000 0.753 107 E CB 2.306 31.982 29.700 -0.040 0.000 1.213 107 E HN 0.946 nan 8.360 nan 0.000 0.432 108 T N 0.597 115.262 114.554 0.186 0.000 2.849 108 T HA 0.303 4.648 4.350 -0.008 0.000 0.284 108 T C 0.410 175.157 174.700 0.078 0.000 1.004 108 T CA -0.688 61.513 62.100 0.169 0.000 1.021 108 T CB 1.495 70.484 68.868 0.202 0.000 1.013 108 T HN 0.302 nan 8.240 nan 0.000 0.527 109 S N 1.053 116.790 115.700 0.062 0.000 2.585 109 S HA 0.393 4.858 4.470 -0.008 0.000 0.277 109 S C -1.709 172.889 174.600 -0.004 0.000 1.241 109 S CA -1.669 56.537 58.200 0.011 0.000 1.041 109 S CB 0.615 63.823 63.200 0.013 0.000 0.987 109 S HN 0.568 nan 8.310 nan 0.000 0.512 110 P HA -0.087 nan 4.420 nan 0.000 0.221 110 P C 0.616 177.890 177.300 -0.042 0.000 1.145 110 P CA 1.158 64.149 63.100 -0.182 0.000 0.795 110 P CB -0.036 31.524 31.700 -0.235 0.000 0.775 111 K N -1.144 119.245 120.400 -0.017 0.000 2.417 111 K HA 0.131 4.446 4.320 -0.008 0.000 0.196 111 K C 0.576 177.182 176.600 0.009 0.000 1.023 111 K CA -0.162 56.122 56.287 -0.005 0.000 1.122 111 K CB -0.249 32.242 32.500 -0.016 0.000 0.850 111 K HN -0.204 nan 8.250 nan 0.000 0.521 112 S N 1.909 117.636 115.700 0.046 0.000 3.074 112 S HA -0.094 4.371 4.470 -0.008 0.000 0.359 112 S C 1.129 175.708 174.600 -0.034 0.000 1.207 112 S CA 0.304 58.528 58.200 0.040 0.000 1.061 112 S CB 0.213 63.465 63.200 0.086 0.000 0.769 112 S HN 0.583 nan 8.310 nan 0.000 0.512 113 S N 4.314 119.994 115.700 -0.034 0.000 2.515 113 S HA 0.020 4.485 4.470 -0.008 0.000 0.231 113 S C 1.738 176.137 174.600 -0.335 0.000 0.987 113 S CA 0.462 58.568 58.200 -0.156 0.000 0.936 113 S CB -0.278 62.917 63.200 -0.007 0.000 0.766 113 S HN 0.932 nan 8.310 nan 0.000 0.528 114 A N 0.876 123.615 122.820 -0.135 0.000 2.123 114 A HA 0.475 4.790 4.320 -0.008 0.000 0.214 114 A C 0.821 178.340 177.584 -0.108 0.000 1.152 114 A CA 0.181 52.168 52.037 -0.082 0.000 0.728 114 A CB -0.203 18.819 19.000 0.036 0.000 0.814 114 A HN 0.550 nan 8.150 nan 0.000 0.464 115 L N -0.426 120.681 121.223 -0.193 0.000 2.346 115 L HA 0.463 4.798 4.340 -0.008 0.000 0.274 115 L C -0.237 176.354 176.870 -0.465 0.000 1.007 115 L CA -0.477 54.169 54.840 -0.323 0.000 0.818 115 L CB 1.880 43.760 42.059 -0.298 0.000 1.284 115 L HN 0.242 nan 8.230 nan 0.000 0.424 116 Q N 1.758 121.130 119.800 -0.713 0.000 2.333 116 Q HA 0.330 4.665 4.340 -0.008 0.000 0.268 116 Q C -1.876 173.828 176.000 -0.494 0.000 1.007 116 Q CA -0.656 54.785 55.803 -0.603 0.000 0.810 116 Q CB 1.521 29.852 28.738 -0.678 0.000 1.264 116 Q HN 0.476 nan 8.270 nan 0.000 0.452 117 W N 5.255 126.464 121.300 -0.153 0.000 2.335 117 W HA 0.441 5.096 4.660 -0.009 0.000 0.307 117 W C -0.758 175.804 176.519 0.072 0.000 1.117 117 W CA -0.390 56.957 57.345 0.003 0.000 1.228 117 W CB 0.731 30.187 29.460 -0.006 0.000 1.240 117 W HN 0.398 nan 8.180 nan 0.000 0.468 118 L N 3.927 125.367 121.223 0.362 0.000 2.329 118 L HA 0.531 4.866 4.340 -0.008 0.000 0.279 118 L C 0.888 177.924 176.870 0.277 0.000 1.014 118 L CA -1.042 53.964 54.840 0.277 0.000 0.814 118 L CB 1.321 43.529 42.059 0.249 0.000 1.257 118 L HN 0.418 nan 8.230 nan 0.000 0.424 119 T N -0.961 113.706 114.554 0.188 0.000 2.813 119 T HA 0.174 4.519 4.350 -0.008 0.000 0.297 119 T C -1.888 172.877 174.700 0.109 0.000 1.036 119 T CA -1.396 60.787 62.100 0.138 0.000 1.044 119 T CB 0.873 69.794 68.868 0.088 0.000 0.993 119 T HN 0.344 nan 8.240 nan 0.000 0.535 120 P HA -0.126 nan 4.420 nan 0.000 0.216 120 P C 1.528 178.852 177.300 0.041 0.000 1.154 120 P CA 0.997 64.124 63.100 0.044 0.000 0.865 120 P CB 0.029 31.727 31.700 -0.003 0.000 0.789 121 E N -0.504 119.717 120.200 0.035 0.000 2.265 121 E HA -0.167 4.178 4.350 -0.008 0.000 0.196 121 E C 1.807 178.431 176.600 0.040 0.000 0.996 121 E CA 1.012 57.430 56.400 0.030 0.000 0.832 121 E CB -0.575 29.138 29.700 0.022 0.000 0.756 121 E HN 0.503 nan 8.360 nan 0.000 0.491 122 Q N 0.332 120.166 119.800 0.057 0.000 2.451 122 Q HA 0.010 4.345 4.340 -0.008 0.000 0.206 122 Q C 0.780 176.801 176.000 0.036 0.000 0.947 122 Q CA 0.515 56.355 55.803 0.061 0.000 0.937 122 Q CB 0.280 29.071 28.738 0.089 0.000 1.025 122 Q HN 0.235 nan 8.270 nan 0.000 0.511 123 T N -4.032 110.542 114.554 0.035 0.000 2.897 123 T HA 0.284 4.629 4.350 -0.008 0.000 0.278 123 T C 1.118 175.826 174.700 0.013 0.000 0.981 123 T CA -0.608 61.497 62.100 0.008 0.000 0.973 123 T CB 1.648 70.555 68.868 0.065 0.000 1.092 123 T HN -0.176 nan 8.240 nan 0.000 0.543 124 S N 0.302 116.008 115.700 0.010 0.000 2.371 124 S HA 0.100 4.566 4.470 -0.008 0.000 0.224 124 S C 2.235 176.856 174.600 0.035 0.000 1.029 124 S CA 0.992 59.205 58.200 0.021 0.000 0.978 124 S CB -0.874 62.340 63.200 0.023 0.000 0.833 124 S HN 0.947 nan 8.310 nan 0.000 0.466 125 G N 0.817 109.650 108.800 0.056 0.000 2.511 125 G HA2 -0.031 3.925 3.960 -0.008 0.000 0.217 125 G HA3 -0.031 3.925 3.960 -0.008 0.000 0.217 125 G C 0.442 175.356 174.900 0.023 0.000 1.133 125 G CA 0.357 45.490 45.100 0.055 0.000 0.792 125 G HN 0.298 nan 8.290 nan 0.000 0.539 126 K N -0.708 119.704 120.400 0.020 0.000 3.426 126 K HA -0.241 4.074 4.320 -0.008 0.000 0.315 126 K C 0.932 177.502 176.600 -0.051 0.000 1.293 126 K CA 1.625 57.910 56.287 -0.004 0.000 0.955 126 K CB -1.527 30.970 32.500 -0.005 0.000 1.238 126 K HN 0.626 nan 8.250 nan 0.000 0.441 127 E N -0.218 119.921 120.200 -0.101 0.000 2.434 127 E HA 0.044 4.389 4.350 -0.008 0.000 0.207 127 E C -0.005 176.308 176.600 -0.479 0.000 0.929 127 E CA 0.029 56.250 56.400 -0.297 0.000 1.001 127 E CB 0.548 30.011 29.700 -0.396 0.000 1.016 127 E HN 0.355 nan 8.360 nan 0.000 0.502 128 H N -0.055 119.013 119.070 -0.003 0.000 2.821 128 H HA 0.329 4.880 4.556 -0.008 0.000 0.373 128 H C -2.460 172.840 175.328 -0.048 0.000 1.165 128 H CA -2.135 53.883 56.048 -0.050 0.000 1.154 128 H CB 1.685 31.418 29.762 -0.048 0.000 1.765 128 H HN 0.067 nan 8.280 nan 0.000 0.549 129 P HA 0.204 nan 4.420 nan 0.000 0.282 129 P C -1.135 176.177 177.300 0.020 0.000 1.287 129 P CA -0.247 62.828 63.100 -0.042 0.000 0.792 129 P CB 1.595 33.153 31.700 -0.236 0.000 1.163 130 Y N -0.794 119.589 120.300 0.138 0.000 2.519 130 Y HA 0.554 5.099 4.550 -0.008 0.000 0.336 130 Y C -1.788 174.316 175.900 0.340 0.000 1.089 130 Y CA -1.059 57.178 58.100 0.229 0.000 1.025 130 Y CB 1.564 40.127 38.460 0.171 0.000 1.318 130 Y HN 0.305 nan 8.280 nan 0.000 0.452 131 L N 7.210 128.579 121.223 0.243 0.000 2.408 131 L HA 0.810 5.146 4.340 -0.008 0.000 0.268 131 L C -1.984 174.874 176.870 -0.020 0.000 0.986 131 L CA -0.785 53.978 54.840 -0.129 0.000 0.820 131 L CB 1.487 43.169 42.059 -0.628 0.000 1.303 131 L HN 0.475 nan 8.230 nan 0.000 0.411 132 F N 1.732 121.659 119.950 -0.038 0.000 2.613 132 F HA 0.912 5.434 4.527 -0.008 0.000 0.310 132 F C -0.547 175.298 175.800 0.075 0.000 1.085 132 F CA -0.563 57.470 58.000 0.056 0.000 0.945 132 F CB 1.278 40.412 39.000 0.224 0.000 1.298 132 F HN 0.608 nan 8.300 nan 0.000 0.455 133 S N 1.821 117.756 115.700 0.392 0.000 2.681 133 S HA 0.699 5.165 4.470 -0.008 0.000 0.299 133 S C -1.058 173.824 174.600 0.469 0.000 1.113 133 S CA -0.563 57.788 58.200 0.253 0.000 1.013 133 S CB 1.897 65.150 63.200 0.087 0.000 1.076 133 S HN 0.908 nan 8.310 nan 0.000 0.534 134 Q N 0.727 120.706 119.800 0.299 0.000 2.526 134 Q HA 0.317 4.652 4.340 -0.008 0.000 0.238 134 Q C -0.668 175.428 176.000 0.160 0.000 0.866 134 Q CA -0.429 55.533 55.803 0.265 0.000 0.801 134 Q CB 1.088 30.023 28.738 0.329 0.000 1.380 134 Q HN 0.935 nan 8.270 nan 0.000 0.446 135 C N 1.333 120.702 119.300 0.116 0.000 2.533 135 C HA 0.133 4.588 4.460 -0.008 0.000 0.272 135 C C 1.282 176.350 174.990 0.130 0.000 1.371 135 C CA 0.149 59.249 59.018 0.138 0.000 1.758 135 C CB -0.035 27.756 27.740 0.084 0.000 1.972 135 C HN 0.630 nan 8.230 nan 0.000 0.522 136 Q N 0.362 120.202 119.800 0.067 0.000 2.313 136 Q HA 0.347 4.683 4.340 -0.008 0.000 0.266 136 Q C 0.814 176.642 176.000 -0.285 0.000 0.989 136 Q CA 0.136 55.846 55.803 -0.155 0.000 0.890 136 Q CB 0.971 29.599 28.738 -0.182 0.000 1.200 136 Q HN 0.512 nan 8.270 nan 0.000 0.396 137 A N 4.791 127.243 122.820 -0.613 0.000 1.901 137 A HA 0.059 4.374 4.320 -0.008 0.000 0.210 137 A C 1.159 178.418 177.584 -0.543 0.000 1.208 137 A CA 0.688 52.061 52.037 -1.107 0.000 0.644 137 A CB 0.073 17.843 19.000 -2.050 0.000 0.863 137 A HN 0.822 nan 8.150 nan 0.000 0.454 138 I N -4.959 115.291 120.570 -0.535 0.000 3.176 138 I HA 0.435 4.601 4.170 -0.008 0.000 0.339 138 I C 0.201 176.092 176.117 -0.377 0.000 1.505 138 I CA -0.325 60.792 61.300 -0.304 0.000 0.969 138 I CB 0.153 38.026 38.000 -0.212 0.000 1.636 138 I HN 0.089 nan 8.210 nan 0.000 0.523 139 H N -0.351 118.700 119.070 -0.032 0.000 2.705 139 H HA 0.176 4.727 4.556 -0.008 0.000 0.269 139 H C 1.879 177.198 175.328 -0.014 0.000 0.998 139 H CA 0.116 56.155 56.048 -0.016 0.000 1.193 139 H CB 0.605 30.360 29.762 -0.011 0.000 1.485 139 H HN 0.667 nan 8.280 nan 0.000 0.521 140 C N 2.243 121.583 119.300 0.067 0.000 2.413 140 C HA -0.152 4.303 4.460 -0.008 0.000 0.277 140 C C 3.013 177.982 174.990 -0.036 0.000 1.265 140 C CA 1.271 60.293 59.018 0.007 0.000 1.752 140 C CB -0.688 27.050 27.740 -0.004 0.000 1.998 140 C HN 0.646 nan 8.230 nan 0.000 0.489 141 R N 1.054 121.538 120.500 -0.027 0.000 2.249 141 R HA -0.042 4.293 4.340 -0.008 0.000 0.230 141 R C 1.761 178.032 176.300 -0.048 0.000 1.121 141 R CA 1.757 57.825 56.100 -0.054 0.000 0.997 141 R CB -0.627 29.652 30.300 -0.035 0.000 0.867 141 R HN 0.503 nan 8.270 nan 0.000 0.465 142 A N 0.740 123.561 122.820 0.003 0.000 2.251 142 A HA 0.226 4.542 4.320 -0.008 0.000 0.209 142 A C 1.769 179.359 177.584 0.010 0.000 1.187 142 A CA 0.155 52.208 52.037 0.026 0.000 0.823 142 A CB -0.052 19.000 19.000 0.086 0.000 0.846 142 A HN 0.338 nan 8.150 nan 0.000 0.486 143 I N -1.200 119.347 120.570 -0.039 0.000 3.300 143 I HA 0.208 4.373 4.170 -0.008 0.000 0.279 143 I C -0.050 175.938 176.117 -0.216 0.000 1.172 143 I CA 0.345 61.619 61.300 -0.042 0.000 1.431 143 I CB 0.412 38.382 38.000 -0.050 0.000 1.240 143 I HN 0.359 nan 8.210 nan 0.000 0.453 144 L N -2.895 118.101 121.223 -0.378 0.000 2.582 144 L HA 0.648 4.984 4.340 -0.008 0.000 0.257 144 L C -3.229 173.352 176.870 -0.481 0.000 0.974 144 L CA -1.928 52.445 54.840 -0.779 0.000 0.851 144 L CB 0.750 42.395 42.059 -0.691 0.000 1.424 144 L HN -0.285 nan 8.230 nan 0.000 0.412 145 P HA 0.409 nan 4.420 nan 0.000 0.271 145 P C -0.865 176.317 177.300 -0.197 0.000 1.220 145 P CA -0.200 62.741 63.100 -0.265 0.000 0.768 145 P CB 0.532 32.094 31.700 -0.230 0.000 0.848 146 C N 0.848 120.071 119.300 -0.127 0.000 3.306 146 C HA 0.374 4.829 4.460 -0.008 0.000 0.335 146 C C -0.832 174.130 174.990 -0.047 0.000 1.382 146 C CA -0.975 57.991 59.018 -0.087 0.000 1.254 146 C CB 0.910 28.593 27.740 -0.095 0.000 1.555 146 C HN 0.447 nan 8.230 nan 0.000 0.463 147 Q N 1.148 120.933 119.800 -0.026 0.000 2.452 147 Q HA 0.189 4.525 4.340 -0.008 0.000 0.230 147 Q C -0.598 175.411 176.000 0.015 0.000 1.180 147 Q CA 0.300 56.101 55.803 -0.003 0.000 0.914 147 Q CB 0.311 29.050 28.738 0.002 0.000 1.408 147 Q HN 0.613 nan 8.270 nan 0.000 0.520 148 D N 2.563 122.978 120.400 0.026 0.000 2.713 148 D HA 0.043 4.679 4.640 -0.008 0.000 0.229 148 D C -0.955 175.418 176.300 0.122 0.000 1.136 148 D CA 0.244 54.283 54.000 0.064 0.000 1.010 148 D CB 0.149 40.975 40.800 0.044 0.000 1.084 148 D HN 0.314 nan 8.370 nan 0.000 0.495 149 T N 0.857 115.474 114.554 0.106 0.000 2.993 149 T HA 0.373 4.719 4.350 -0.008 0.000 0.312 149 T C -2.444 172.277 174.700 0.036 0.000 1.115 149 T CA -1.546 60.600 62.100 0.076 0.000 1.027 149 T CB 2.038 70.924 68.868 0.028 0.000 1.116 149 T HN -0.085 nan 8.240 nan 0.000 0.464 150 P HA 0.081 nan 4.420 nan 0.000 0.245 150 P C 1.142 178.392 177.300 -0.084 0.000 1.212 150 P CA 0.219 63.283 63.100 -0.059 0.000 0.774 150 P CB -0.027 31.470 31.700 -0.337 0.000 0.999 151 S N -1.584 114.065 115.700 -0.085 0.000 2.561 151 S HA 0.064 4.530 4.470 -0.008 0.000 0.225 151 S C 0.783 175.367 174.600 -0.026 0.000 0.977 151 S CA -0.005 58.158 58.200 -0.060 0.000 0.926 151 S CB -0.678 62.491 63.200 -0.051 0.000 0.769 151 S HN -0.071 nan 8.310 nan 0.000 0.533 152 V N 1.651 121.559 119.914 -0.011 0.000 2.555 152 V HA 0.502 4.617 4.120 -0.008 0.000 0.302 152 V C -0.456 175.644 176.094 0.009 0.000 1.038 152 V CA -0.789 61.513 62.300 0.003 0.000 0.887 152 V CB 1.921 33.748 31.823 0.007 0.000 0.991 152 V HN 0.243 nan 8.190 nan 0.000 0.434 153 K N 5.255 125.666 120.400 0.018 0.000 2.378 153 K HA 0.848 5.163 4.320 -0.008 0.000 0.252 153 K C -1.344 175.279 176.600 0.039 0.000 0.931 153 K CA -0.684 55.620 56.287 0.029 0.000 0.794 153 K CB 2.574 35.102 32.500 0.046 0.000 1.181 153 K HN 0.643 nan 8.250 nan 0.000 0.425 154 L N -1.473 119.781 121.223 0.051 0.000 2.424 154 L HA 0.631 4.966 4.340 -0.008 0.000 0.258 154 L C -0.097 176.833 176.870 0.100 0.000 0.995 154 L CA -0.938 53.942 54.840 0.067 0.000 0.821 154 L CB 1.838 43.924 42.059 0.045 0.000 1.383 154 L HN 0.624 nan 8.230 nan 0.000 0.410 155 T N -1.323 113.312 114.554 0.135 0.000 2.881 155 T HA 0.723 5.068 4.350 -0.008 0.000 0.278 155 T C -0.671 174.076 174.700 0.078 0.000 0.982 155 T CA -0.325 61.871 62.100 0.160 0.000 0.989 155 T CB 1.286 70.293 68.868 0.232 0.000 1.058 155 T HN 0.954 nan 8.240 nan 0.000 0.529 156 Y N -1.522 118.734 120.300 -0.073 0.000 2.581 156 Y HA 0.686 5.232 4.550 -0.008 0.000 0.337 156 Y C -0.878 175.038 175.900 0.025 0.000 1.108 156 Y CA -1.133 56.806 58.100 -0.269 0.000 1.033 156 Y CB 1.102 39.452 38.460 -0.183 0.000 1.318 156 Y HN 1.041 nan 8.280 nan 0.000 0.459 157 T N 0.448 115.175 114.554 0.289 0.000 2.907 157 T HA 0.987 5.333 4.350 -0.008 0.000 0.292 157 T C -0.816 174.144 174.700 0.433 0.000 1.043 157 T CA -0.353 61.988 62.100 0.402 0.000 1.003 157 T CB 1.718 70.893 68.868 0.512 0.000 1.084 157 T HN 1.673 nan 8.240 nan 0.000 0.483 158 A N 1.371 124.426 122.820 0.391 0.000 2.574 158 A HA 0.753 5.068 4.320 -0.008 0.000 0.297 158 A C -1.329 176.430 177.584 0.292 0.000 1.062 158 A CA -0.981 51.216 52.037 0.266 0.000 0.686 158 A CB 1.487 20.691 19.000 0.340 0.000 1.285 158 A HN 0.856 nan 8.150 nan 0.000 0.403 159 E N 0.670 120.971 120.200 0.167 0.000 2.241 159 E HA 0.535 4.880 4.350 -0.008 0.000 0.263 159 E C -1.515 175.180 176.600 0.159 0.000 0.882 159 E CA -0.703 55.795 56.400 0.164 0.000 0.769 159 E CB 2.463 32.236 29.700 0.123 0.000 1.185 159 E HN 0.340 nan 8.360 nan 0.000 0.415 160 V N 2.238 122.291 119.914 0.231 0.000 2.443 160 V HA 0.260 4.376 4.120 -0.008 0.000 0.293 160 V C -0.226 175.993 176.094 0.209 0.000 1.021 160 V CA -0.722 61.709 62.300 0.218 0.000 0.848 160 V CB 1.670 33.667 31.823 0.289 0.000 0.998 160 V HN 0.611 nan 8.190 nan 0.000 0.424 161 S N 4.799 120.579 115.700 0.134 0.000 2.475 161 S HA 0.756 5.221 4.470 -0.008 0.000 0.281 161 S C -0.443 174.246 174.600 0.148 0.000 1.198 161 S CA -0.362 57.911 58.200 0.122 0.000 1.063 161 S CB 0.912 64.154 63.200 0.070 0.000 0.972 161 S HN 1.102 nan 8.310 nan 0.000 0.486 162 V N 2.458 122.487 119.914 0.193 0.000 3.130 162 V HA 0.765 4.880 4.120 -0.008 0.000 0.310 162 V C -3.046 173.171 176.094 0.205 0.000 1.158 162 V CA -2.934 59.504 62.300 0.230 0.000 1.029 162 V CB 1.137 33.121 31.823 0.269 0.000 1.057 162 V HN 0.605 nan 8.190 nan 0.000 0.436 163 P HA 0.091 nan 4.420 nan 0.000 0.263 163 P C 0.566 177.935 177.300 0.115 0.000 1.175 163 P CA 0.214 63.400 63.100 0.145 0.000 0.761 163 P CB 0.334 32.109 31.700 0.124 0.000 0.794 164 K N 4.098 124.548 120.400 0.083 0.000 2.209 164 K HA -0.170 4.145 4.320 -0.008 0.000 0.204 164 K C 1.070 177.707 176.600 0.061 0.000 1.048 164 K CA 1.283 57.612 56.287 0.070 0.000 0.940 164 K CB -0.258 32.265 32.500 0.039 0.000 0.729 164 K HN 0.389 nan 8.250 nan 0.000 0.451 165 E N 1.560 121.770 120.200 0.016 0.000 2.482 165 E HA -0.012 4.333 4.350 -0.008 0.000 0.196 165 E C 0.686 177.199 176.600 -0.145 0.000 1.047 165 E CA 0.244 56.609 56.400 -0.058 0.000 0.869 165 E CB -0.211 29.441 29.700 -0.080 0.000 0.836 165 E HN 0.388 nan 8.360 nan 0.000 0.520 166 L N 0.728 121.909 121.223 -0.071 0.000 2.358 166 L HA 0.463 4.799 4.340 -0.008 0.000 0.268 166 L C -0.158 176.727 176.870 0.024 0.000 1.032 166 L CA -1.235 53.556 54.840 -0.081 0.000 0.805 166 L CB 1.842 43.851 42.059 -0.084 0.000 1.253 166 L HN -0.226 nan 8.230 nan 0.000 0.452 167 V N 0.713 120.552 119.914 -0.124 0.000 2.495 167 V HA 0.605 4.721 4.120 -0.008 0.000 0.298 167 V C 0.076 175.828 176.094 -0.571 0.000 1.031 167 V CA -0.619 61.451 62.300 -0.383 0.000 0.871 167 V CB 1.615 33.303 31.823 -0.224 0.000 0.988 167 V HN 0.854 nan 8.190 nan 0.000 0.432 168 A N 6.046 128.261 122.820 -1.009 0.000 2.306 168 A HA 0.919 5.234 4.320 -0.008 0.000 0.314 168 A C -0.805 176.556 177.584 -0.372 0.000 1.164 168 A CA -0.417 51.318 52.037 -0.503 0.000 0.822 168 A CB 0.620 19.539 19.000 -0.135 0.000 1.130 168 A HN 0.795 nan 8.150 nan 0.000 0.496 169 L N 1.978 122.967 121.223 -0.389 0.000 2.388 169 L HA 0.642 4.977 4.340 -0.008 0.000 0.264 169 L C -0.275 176.220 176.870 -0.625 0.000 0.998 169 L CA -0.313 54.260 54.840 -0.444 0.000 0.817 169 L CB 2.204 43.911 42.059 -0.587 0.000 1.338 169 L HN 0.752 nan 8.230 nan 0.000 0.414 170 M N 0.222 119.333 119.600 -0.816 0.000 2.745 170 M HA 0.319 4.794 4.480 -0.008 0.000 0.290 170 M C -0.018 176.156 176.300 -0.211 0.000 1.262 170 M CA -0.728 54.225 55.300 -0.578 0.000 0.795 170 M CB 2.419 34.487 32.600 -0.885 0.000 1.758 170 M HN 0.555 nan 8.290 nan 0.000 0.461 171 S N 0.347 116.007 115.700 -0.066 0.000 4.069 171 S HA 0.648 5.113 4.470 -0.008 0.000 0.192 171 S C -0.372 174.239 174.600 0.018 0.000 1.441 171 S CA -0.391 57.794 58.200 -0.025 0.000 0.994 171 S CB -0.959 62.200 63.200 -0.068 0.000 1.456 171 S HN 0.708 nan 8.310 nan 0.000 0.458 172 A N 2.008 124.825 122.820 -0.005 0.000 2.586 172 A HA 0.624 4.940 4.320 -0.008 0.000 0.290 172 A C -0.898 176.751 177.584 0.109 0.000 1.086 172 A CA -0.955 51.068 52.037 -0.024 0.000 0.665 172 A CB 0.535 19.456 19.000 -0.132 0.000 1.279 172 A HN 0.385 nan 8.150 nan 0.000 0.423 173 I N 1.358 121.992 120.570 0.107 0.000 2.496 173 I HA 0.204 4.370 4.170 -0.008 0.000 0.285 173 I C 0.844 177.077 176.117 0.194 0.000 1.080 173 I CA 0.100 61.484 61.300 0.141 0.000 1.404 173 I CB 0.440 38.495 38.000 0.093 0.000 1.403 173 I HN 0.636 nan 8.210 nan 0.000 0.539 174 R N 3.865 124.479 120.500 0.190 0.000 2.489 174 R HA 0.032 4.367 4.340 -0.008 0.000 0.287 174 R C -0.122 176.174 176.300 -0.007 0.000 1.053 174 R CA 0.042 56.199 56.100 0.095 0.000 1.036 174 R CB 0.452 30.828 30.300 0.127 0.000 0.966 174 R HN 0.468 nan 8.270 nan 0.000 0.432 175 D N 1.410 121.727 120.400 -0.137 0.000 2.623 175 D HA 0.216 4.851 4.640 -0.008 0.000 0.252 175 D C -0.043 176.193 176.300 -0.106 0.000 1.294 175 D CA 0.455 54.404 54.000 -0.084 0.000 0.824 175 D CB 0.515 41.283 40.800 -0.053 0.000 1.070 175 D HN 0.779 nan 8.370 nan 0.000 0.487 176 G N 0.780 109.509 108.800 -0.117 0.000 2.541 176 G HA2 0.082 4.037 3.960 -0.008 0.000 0.686 176 G HA3 0.082 4.037 3.960 -0.008 0.000 0.686 176 G C -1.021 173.781 174.900 -0.164 0.000 1.286 176 G CA -0.446 44.595 45.100 -0.099 0.000 0.894 176 G HN 0.304 nan 8.290 nan 0.000 0.575 177 E N -1.725 118.368 120.200 -0.178 0.000 2.383 177 E HA 0.818 5.163 4.350 -0.008 0.000 0.275 177 E C -0.405 176.058 176.600 -0.228 0.000 0.918 177 E CA -0.467 55.737 56.400 -0.326 0.000 0.764 177 E CB 2.451 31.815 29.700 -0.560 0.000 1.252 177 E HN 1.430 nan 8.360 nan 0.000 0.449 178 T N -1.299 113.114 114.554 -0.234 0.000 2.868 178 T HA 0.534 4.879 4.350 -0.008 0.000 0.306 178 T C -2.942 171.675 174.700 -0.139 0.000 1.224 178 T CA -2.151 59.862 62.100 -0.145 0.000 1.012 178 T CB 1.303 70.116 68.868 -0.092 0.000 1.221 178 T HN 0.243 nan 8.240 nan 0.000 0.499 179 P HA 0.234 nan 4.420 nan 0.000 0.269 179 P C -0.724 176.549 177.300 -0.046 0.000 1.215 179 P CA -0.117 62.946 63.100 -0.062 0.000 0.780 179 P CB 0.295 31.973 31.700 -0.038 0.000 0.898 180 D N 2.783 123.167 120.400 -0.027 0.000 2.325 180 D HA 0.105 4.740 4.640 -0.008 0.000 0.251 180 D C -1.622 174.675 176.300 -0.004 0.000 1.196 180 D CA -2.093 51.901 54.000 -0.010 0.000 0.866 180 D CB 0.555 41.359 40.800 0.007 0.000 1.101 180 D HN 0.105 nan 8.370 nan 0.000 0.476 181 P HA -0.058 nan 4.420 nan 0.000 0.222 181 P C 0.496 177.797 177.300 0.003 0.000 1.147 181 P CA 0.890 63.989 63.100 -0.002 0.000 0.790 181 P CB 0.328 32.027 31.700 -0.001 0.000 0.780 182 E N -1.230 118.973 120.200 0.005 0.000 2.435 182 E HA -0.007 4.338 4.350 -0.008 0.000 0.195 182 E C 0.108 176.714 176.600 0.009 0.000 1.029 182 E CA 0.375 56.779 56.400 0.007 0.000 0.865 182 E CB 0.040 29.744 29.700 0.007 0.000 0.833 182 E HN 0.117 nan 8.360 nan 0.000 0.510 183 D N -0.832 119.574 120.400 0.011 0.000 2.266 183 D HA 0.067 4.702 4.640 -0.008 0.000 0.218 183 D C -2.481 173.829 176.300 0.016 0.000 1.311 183 D CA -1.510 52.500 54.000 0.016 0.000 0.918 183 D CB 1.052 41.865 40.800 0.023 0.000 1.530 183 D HN -0.257 nan 8.370 nan 0.000 0.514 184 P HA -0.061 nan 4.420 nan 0.000 0.231 184 P C 1.069 178.379 177.300 0.017 0.000 1.158 184 P CA 0.754 63.861 63.100 0.011 0.000 0.763 184 P CB 0.157 31.862 31.700 0.009 0.000 0.805 185 S N -2.236 113.480 115.700 0.026 0.000 2.593 185 S HA 0.144 4.609 4.470 -0.008 0.000 0.217 185 S C 0.801 175.429 174.600 0.046 0.000 0.966 185 S CA -0.252 57.970 58.200 0.036 0.000 0.914 185 S CB -0.266 62.958 63.200 0.041 0.000 0.776 185 S HN 0.055 nan 8.310 nan 0.000 0.523 186 R N 0.388 120.912 120.500 0.040 0.000 2.854 186 R HA 0.621 4.956 4.340 -0.008 0.000 0.271 186 R C -0.909 175.404 176.300 0.022 0.000 0.996 186 R CA -0.791 55.340 56.100 0.051 0.000 0.961 186 R CB 1.469 31.805 30.300 0.060 0.000 1.182 186 R HN 0.115 nan 8.270 nan 0.000 0.479 187 K N 1.314 121.729 120.400 0.026 0.000 2.267 187 K HA 0.495 4.810 4.320 -0.008 0.000 0.246 187 K C -0.654 175.914 176.600 -0.054 0.000 0.954 187 K CA -0.687 55.556 56.287 -0.074 0.000 0.824 187 K CB 1.957 34.343 32.500 -0.191 0.000 1.167 187 K HN 0.354 nan 8.250 nan 0.000 0.431 188 I N 2.791 123.282 120.570 -0.131 0.000 2.339 188 I HA 0.238 4.403 4.170 -0.008 0.000 0.290 188 I C -0.898 175.100 176.117 -0.198 0.000 0.994 188 I CA -0.685 60.578 61.300 -0.061 0.000 1.191 188 I CB 0.604 38.589 38.000 -0.026 0.000 1.343 188 I HN 0.412 nan 8.210 nan 0.000 0.458 189 Y N 5.646 125.933 120.300 -0.022 0.000 2.334 189 Y HA 0.469 5.014 4.550 -0.008 0.000 0.328 189 Y C 0.139 175.833 175.900 -0.344 0.000 1.130 189 Y CA -0.409 57.581 58.100 -0.183 0.000 1.163 189 Y CB 1.307 39.723 38.460 -0.073 0.000 1.207 189 Y HN 0.393 nan 8.280 nan 0.000 0.471 190 K N 2.908 123.021 120.400 -0.480 0.000 2.267 190 K HA 0.703 5.018 4.320 -0.008 0.000 0.246 190 K C -1.752 174.363 176.600 -0.810 0.000 0.954 190 K CA -0.752 55.292 56.287 -0.404 0.000 0.824 190 K CB 1.749 34.163 32.500 -0.144 0.000 1.167 190 K HN 0.400 nan 8.250 nan 0.000 0.431 191 F N 1.341 121.355 119.950 0.107 0.000 2.608 191 F HA 0.515 5.038 4.527 -0.007 0.000 0.309 191 F C -0.747 175.065 175.800 0.021 0.000 1.103 191 F CA -0.871 57.169 58.000 0.067 0.000 0.954 191 F CB 1.474 40.532 39.000 0.097 0.000 1.267 191 F HN 0.309 nan 8.300 nan 0.000 0.444 192 I N 2.359 123.001 120.570 0.119 0.000 2.569 192 I HA 0.535 4.700 4.170 -0.008 0.000 0.290 192 I C -1.600 174.429 176.117 -0.146 0.000 1.088 192 I CA -0.515 60.779 61.300 -0.009 0.000 1.047 192 I CB 1.740 39.758 38.000 0.029 0.000 1.237 192 I HN 0.623 nan 8.210 nan 0.000 0.421 193 Q N 6.283 125.889 119.800 -0.324 0.000 2.401 193 Q HA 0.389 4.725 4.340 -0.008 0.000 0.260 193 Q C -0.687 175.238 176.000 -0.125 0.000 1.034 193 Q CA -0.266 55.353 55.803 -0.306 0.000 0.737 193 Q CB 1.627 29.948 28.738 -0.695 0.000 1.227 193 Q HN 0.656 nan 8.270 nan 0.000 0.488 194 K N 1.702 122.063 120.400 -0.066 0.000 2.426 194 K HA 0.196 4.512 4.320 -0.008 0.000 0.193 194 K C -0.218 176.327 176.600 -0.091 0.000 1.028 194 K CA 0.209 56.460 56.287 -0.059 0.000 1.047 194 K CB 0.750 33.208 32.500 -0.070 0.000 0.821 194 K HN 0.321 nan 8.250 nan 0.000 0.513 195 V N 3.404 123.266 119.914 -0.087 0.000 2.407 195 V HA 0.189 4.304 4.120 -0.008 0.000 0.278 195 V C -2.422 173.681 176.094 0.016 0.000 1.037 195 V CA -2.480 59.735 62.300 -0.142 0.000 0.900 195 V CB 1.089 32.653 31.823 -0.431 0.000 0.983 195 V HN -0.019 nan 8.190 nan 0.000 0.459 196 P HA 0.270 nan 4.420 nan 0.000 0.267 196 P C -0.577 176.812 177.300 0.147 0.000 1.209 196 P CA 0.297 63.441 63.100 0.073 0.000 0.763 196 P CB 0.266 31.989 31.700 0.038 0.000 0.816 197 I N 0.937 121.583 120.570 0.127 0.000 2.934 197 I HA 0.722 4.887 4.170 -0.008 0.000 0.306 197 I C -2.788 173.326 176.117 -0.006 0.000 1.110 197 I CA -3.507 57.846 61.300 0.090 0.000 1.019 197 I CB 2.661 40.716 38.000 0.091 0.000 1.227 197 I HN 0.057 nan 8.210 nan 0.000 0.434 198 P HA 0.078 nan 4.420 nan 0.000 0.275 198 P C 0.828 178.019 177.300 -0.181 0.000 1.228 198 P CA -0.367 62.658 63.100 -0.125 0.000 0.786 198 P CB 1.170 32.786 31.700 -0.140 0.000 0.927 199 C N 1.077 120.346 119.300 -0.051 0.000 2.422 199 C HA -0.114 4.341 4.460 -0.008 0.000 0.286 199 C C 2.511 177.478 174.990 -0.038 0.000 1.412 199 C CA 0.324 59.306 59.018 -0.060 0.000 1.786 199 C CB -2.628 25.094 27.740 -0.030 0.000 1.835 199 C HN 0.637 nan 8.230 nan 0.000 0.533 200 Y N 0.663 120.997 120.300 0.056 0.000 2.574 200 Y HA 0.257 4.803 4.550 -0.007 0.000 0.294 200 Y C 1.790 177.687 175.900 -0.005 0.000 1.142 200 Y CA 0.545 58.686 58.100 0.069 0.000 1.314 200 Y CB -0.850 37.749 38.460 0.232 0.000 0.991 200 Y HN 0.275 nan 8.280 nan 0.000 0.555 201 L N 0.863 121.835 121.223 -0.418 0.000 2.592 201 L HA 0.226 4.562 4.340 -0.008 0.000 0.227 201 L C 0.358 177.104 176.870 -0.206 0.000 1.127 201 L CA -0.160 54.470 54.840 -0.350 0.000 0.884 201 L CB -0.031 41.750 42.059 -0.464 0.000 1.065 201 L HN 0.163 nan 8.230 nan 0.000 0.457 202 I N 1.055 121.511 120.570 -0.190 0.000 2.618 202 I HA 0.165 4.330 4.170 -0.008 0.000 0.284 202 I C 0.443 176.431 176.117 -0.214 0.000 1.146 202 I CA 0.175 61.324 61.300 -0.252 0.000 1.425 202 I CB 0.729 38.501 38.000 -0.380 0.000 1.383 202 I HN 0.039 nan 8.210 nan 0.000 0.562 203 A N 7.098 129.793 122.820 -0.207 0.000 2.515 203 A HA 0.869 5.185 4.320 -0.008 0.000 0.298 203 A C -1.560 175.958 177.584 -0.110 0.000 1.059 203 A CA -0.490 51.433 52.037 -0.189 0.000 0.698 203 A CB 1.889 20.628 19.000 -0.435 0.000 1.289 203 A HN 0.568 nan 8.150 nan 0.000 0.404 204 L N 1.637 122.859 121.223 -0.001 0.000 2.455 204 L HA 0.817 5.153 4.340 -0.008 0.000 0.264 204 L C -1.632 175.255 176.870 0.029 0.000 0.968 204 L CA -0.343 54.457 54.840 -0.067 0.000 0.827 204 L CB 2.241 44.213 42.059 -0.144 0.000 1.317 204 L HN 0.582 nan 8.230 nan 0.000 0.407 205 V N 4.661 124.507 119.914 -0.113 0.000 2.789 205 V HA 0.753 4.868 4.120 -0.008 0.000 0.311 205 V C -0.987 174.917 176.094 -0.318 0.000 1.073 205 V CA -0.671 61.497 62.300 -0.220 0.000 0.921 205 V CB 2.263 33.866 31.823 -0.366 0.000 1.009 205 V HN 0.537 nan 8.190 nan 0.000 0.426 206 V N 2.765 122.471 119.914 -0.348 0.000 2.569 206 V HA 0.997 5.112 4.120 -0.008 0.000 0.301 206 V C 0.300 176.170 176.094 -0.374 0.000 1.044 206 V CA 0.222 62.372 62.300 -0.249 0.000 0.874 206 V CB 1.352 33.179 31.823 0.006 0.000 1.002 206 V HN 1.186 nan 8.190 nan 0.000 0.424 207 G N 2.774 111.339 108.800 -0.391 0.000 2.488 207 G HA2 0.612 4.567 3.960 -0.008 0.000 0.301 207 G HA3 0.612 4.567 3.960 -0.008 0.000 0.301 207 G C -0.941 173.859 174.900 -0.166 0.000 1.339 207 G CA -0.085 44.795 45.100 -0.365 0.000 0.803 207 G HN 1.039 nan 8.290 nan 0.000 0.482 208 A N 0.506 123.311 122.820 -0.025 0.000 2.990 208 A HA 0.622 4.937 4.320 -0.008 0.000 0.282 208 A C 0.149 177.788 177.584 0.090 0.000 1.688 208 A CA -0.023 52.013 52.037 -0.002 0.000 1.391 208 A CB -0.975 18.064 19.000 0.066 0.000 1.112 208 A HN 0.499 nan 8.150 nan 0.000 0.588 209 L N 1.300 122.572 121.223 0.081 0.000 2.322 209 L HA 0.494 4.829 4.340 -0.008 0.000 0.279 209 L C 0.344 177.374 176.870 0.266 0.000 1.036 209 L CA -0.302 54.653 54.840 0.192 0.000 0.807 209 L CB 1.581 43.742 42.059 0.170 0.000 1.226 209 L HN 0.606 nan 8.230 nan 0.000 0.433 210 E N 0.899 121.241 120.200 0.238 0.000 2.320 210 E HA 0.604 4.949 4.350 -0.008 0.000 0.264 210 E C -1.165 175.379 176.600 -0.094 0.000 0.923 210 E CA -0.687 55.775 56.400 0.103 0.000 0.796 210 E CB 2.512 32.239 29.700 0.045 0.000 1.262 210 E HN 0.609 nan 8.360 nan 0.000 0.428 211 S N 0.954 116.418 115.700 -0.394 0.000 2.549 211 S HA 0.691 5.156 4.470 -0.008 0.000 0.280 211 S C -0.852 173.495 174.600 -0.422 0.000 1.109 211 S CA -0.986 56.754 58.200 -0.766 0.000 0.905 211 S CB 2.219 64.317 63.200 -1.837 0.000 1.081 211 S HN 0.561 nan 8.310 nan 0.000 0.477 212 R N 1.246 121.539 120.500 -0.345 0.000 2.621 212 R HA 0.401 4.736 4.340 -0.008 0.000 0.284 212 R C -1.129 175.080 176.300 -0.151 0.000 0.998 212 R CA -0.468 55.520 56.100 -0.186 0.000 0.895 212 R CB 1.814 32.058 30.300 -0.094 0.000 1.195 212 R HN 0.881 nan 8.270 nan 0.000 0.450 213 Q N 4.248 123.989 119.800 -0.099 0.000 2.314 213 Q HA 0.219 4.554 4.340 -0.008 0.000 0.258 213 Q C 0.428 176.424 176.000 -0.006 0.000 0.954 213 Q CA 0.017 55.791 55.803 -0.048 0.000 0.890 213 Q CB 0.855 29.578 28.738 -0.025 0.000 1.210 213 Q HN 0.784 nan 8.270 nan 0.000 0.410 214 I N -0.095 120.488 120.570 0.023 0.000 4.338 214 I HA 0.595 4.760 4.170 -0.008 0.000 0.329 214 I C 0.301 176.451 176.117 0.056 0.000 1.378 214 I CA -0.305 61.023 61.300 0.047 0.000 1.170 214 I CB 1.053 39.098 38.000 0.075 0.000 1.206 214 I HN 0.533 nan 8.210 nan 0.000 0.432 215 G N 1.441 110.275 108.800 0.056 0.000 2.550 215 G HA2 0.403 4.358 3.960 -0.008 0.000 0.293 215 G HA3 0.403 4.358 3.960 -0.008 0.000 0.293 215 G C -2.730 172.204 174.900 0.057 0.000 1.402 215 G CA -0.429 44.705 45.100 0.057 0.000 0.784 215 G HN -0.237 nan 8.290 nan 0.000 0.482 216 P HA -0.033 nan 4.420 nan 0.000 0.222 216 P C 0.806 178.151 177.300 0.075 0.000 1.147 216 P CA 0.874 64.008 63.100 0.057 0.000 0.790 216 P CB 0.192 31.923 31.700 0.051 0.000 0.780 217 R N -1.992 118.562 120.500 0.088 0.000 2.642 217 R HA 0.379 4.714 4.340 -0.008 0.000 0.435 217 R C -0.736 175.653 176.300 0.148 0.000 1.046 217 R CA -0.329 55.844 56.100 0.121 0.000 1.103 217 R CB -0.219 30.160 30.300 0.131 0.000 1.425 217 R HN -0.196 nan 8.270 nan 0.000 0.586 218 T N 2.012 116.640 114.554 0.124 0.000 3.011 218 T HA 0.423 4.769 4.350 -0.008 0.000 0.303 218 T C -0.648 174.099 174.700 0.078 0.000 0.997 218 T CA -0.540 61.640 62.100 0.133 0.000 1.007 218 T CB 1.871 70.842 68.868 0.172 0.000 1.017 218 T HN 0.105 nan 8.240 nan 0.000 0.443 219 L N 2.515 123.777 121.223 0.065 0.000 2.325 219 L HA 0.734 5.069 4.340 -0.008 0.000 0.278 219 L C -0.069 176.774 176.870 -0.046 0.000 1.023 219 L CA -1.298 53.500 54.840 -0.071 0.000 0.811 219 L CB 1.768 43.693 42.059 -0.224 0.000 1.249 219 L HN 0.320 nan 8.230 nan 0.000 0.431 220 V N 2.106 121.961 119.914 -0.100 0.000 2.439 220 V HA 0.379 4.494 4.120 -0.008 0.000 0.282 220 V C -1.226 174.787 176.094 -0.135 0.000 1.039 220 V CA -0.242 62.061 62.300 0.005 0.000 0.913 220 V CB 1.413 33.304 31.823 0.113 0.000 0.983 220 V HN 0.596 nan 8.190 nan 0.000 0.460 221 W N 4.978 126.283 121.300 0.008 0.000 2.632 221 W HA 0.755 5.410 4.660 -0.008 0.000 0.328 221 W C 0.139 176.652 176.519 -0.011 0.000 1.044 221 W CA -0.051 57.288 57.345 -0.011 0.000 1.225 221 W CB 2.083 31.511 29.460 -0.055 0.000 1.396 221 W HN 0.761 nan 8.180 nan 0.000 0.499 222 S N 0.035 115.877 115.700 0.237 0.000 2.683 222 S HA 0.380 4.845 4.470 -0.008 0.000 0.269 222 S C -0.976 173.726 174.600 0.169 0.000 1.165 222 S CA -1.293 57.009 58.200 0.170 0.000 0.840 222 S CB 1.238 64.508 63.200 0.116 0.000 1.169 222 S HN 0.473 nan 8.310 nan 0.000 0.490 223 E N 1.160 121.450 120.200 0.151 0.000 2.404 223 E HA 0.137 4.483 4.350 -0.008 0.000 0.261 223 E C 1.061 177.718 176.600 0.095 0.000 1.074 223 E CA -0.105 56.378 56.400 0.138 0.000 0.917 223 E CB 0.636 30.410 29.700 0.123 0.000 0.965 223 E HN 0.698 nan 8.360 nan 0.000 0.433 224 K N 1.684 122.136 120.400 0.086 0.000 2.152 224 K HA -0.244 4.071 4.320 -0.008 0.000 0.206 224 K C 1.127 177.754 176.600 0.044 0.000 1.048 224 K CA 1.651 57.973 56.287 0.059 0.000 0.933 224 K CB -0.013 32.521 32.500 0.056 0.000 0.721 224 K HN 0.297 nan 8.250 nan 0.000 0.447 225 E N 0.777 121.004 120.200 0.045 0.000 2.267 225 E HA -0.158 4.187 4.350 -0.008 0.000 0.197 225 E C 1.503 178.119 176.600 0.027 0.000 0.998 225 E CA 1.278 57.697 56.400 0.032 0.000 0.830 225 E CB 0.042 29.760 29.700 0.031 0.000 0.751 225 E HN 0.427 nan 8.360 nan 0.000 0.491 226 Q N -1.219 118.603 119.800 0.036 0.000 2.281 226 Q HA 0.143 4.478 4.340 -0.008 0.000 0.215 226 Q C 1.661 177.684 176.000 0.039 0.000 0.867 226 Q CA -0.023 55.801 55.803 0.036 0.000 0.940 226 Q CB 0.716 29.481 28.738 0.046 0.000 1.111 226 Q HN 0.086 nan 8.270 nan 0.000 0.513 227 V N 0.837 120.773 119.914 0.036 0.000 2.255 227 V HA -0.308 3.807 4.120 -0.008 0.000 0.247 227 V C 2.173 178.279 176.094 0.019 0.000 1.051 227 V CA 2.362 64.679 62.300 0.028 0.000 1.018 227 V CB -0.380 31.448 31.823 0.008 0.000 0.641 227 V HN 0.484 nan 8.190 nan 0.000 0.445 228 E N 0.268 120.475 120.200 0.011 0.000 2.051 228 E HA -0.282 4.063 4.350 -0.008 0.000 0.192 228 E C 2.353 178.961 176.600 0.013 0.000 0.991 228 E CA 1.611 58.017 56.400 0.009 0.000 0.799 228 E CB -0.122 29.576 29.700 -0.004 0.000 0.748 228 E HN 0.552 nan 8.360 nan 0.000 0.449 229 K N 0.069 120.466 120.400 -0.004 0.000 2.063 229 K HA -0.123 4.192 4.320 -0.008 0.000 0.208 229 K C 2.271 178.833 176.600 -0.064 0.000 1.048 229 K CA 1.634 57.910 56.287 -0.019 0.000 0.928 229 K CB -0.027 32.456 32.500 -0.028 0.000 0.713 229 K HN 0.009 nan 8.250 nan 0.000 0.442 230 S N 0.528 116.190 115.700 -0.063 0.000 2.368 230 S HA -0.153 4.312 4.470 -0.008 0.000 0.225 230 S C 2.018 176.557 174.600 -0.102 0.000 1.030 230 S CA 1.176 59.297 58.200 -0.133 0.000 0.999 230 S CB -0.291 62.990 63.200 0.135 0.000 0.844 230 S HN 0.519 nan 8.310 nan 0.000 0.459 231 A N 0.530 123.363 122.820 0.021 0.000 1.908 231 A HA -0.158 4.157 4.320 -0.008 0.000 0.218 231 A C 1.980 179.589 177.584 0.041 0.000 1.181 231 A CA 1.742 53.813 52.037 0.056 0.000 0.627 231 A CB -0.953 18.078 19.000 0.051 0.000 0.818 231 A HN 0.592 nan 8.150 nan 0.000 0.445 232 Y N 0.256 120.504 120.300 -0.086 0.000 2.133 232 Y HA -0.148 4.397 4.550 -0.008 0.000 0.287 232 Y C 2.376 178.188 175.900 -0.147 0.000 1.134 232 Y CA 2.251 60.299 58.100 -0.086 0.000 1.133 232 Y CB -0.343 38.069 38.460 -0.079 0.000 0.987 232 Y HN 0.390 nan 8.280 nan 0.000 0.502 233 E N -0.148 119.894 120.200 -0.263 0.000 2.130 233 E HA -0.196 4.149 4.350 -0.008 0.000 0.196 233 E C 0.786 177.099 176.600 -0.478 0.000 0.998 233 E CA 1.685 57.768 56.400 -0.529 0.000 0.806 233 E CB -0.373 28.749 29.700 -0.963 0.000 0.738 233 E HN 0.465 nan 8.360 nan 0.000 0.459 234 F N -0.393 119.559 119.950 0.005 0.000 2.750 234 F HA 0.257 4.780 4.527 -0.008 0.000 0.297 234 F C 1.624 177.431 175.800 0.012 0.000 1.138 234 F CA 0.093 58.113 58.000 0.034 0.000 1.346 234 F CB -0.274 38.773 39.000 0.078 0.000 0.965 234 F HN -0.029 nan 8.300 nan 0.000 0.514 235 S N -1.021 114.700 115.700 0.036 0.000 2.481 235 S HA -0.134 4.332 4.470 -0.008 0.000 0.231 235 S C 1.358 175.979 174.600 0.035 0.000 0.996 235 S CA 0.753 58.959 58.200 0.009 0.000 0.942 235 S CB -0.419 62.720 63.200 -0.103 0.000 0.768 235 S HN 0.507 nan 8.310 nan 0.000 0.520 236 E N 1.044 121.280 120.200 0.061 0.000 2.511 236 E HA 0.019 4.364 4.350 -0.008 0.000 0.196 236 E C 1.444 178.093 176.600 0.082 0.000 1.066 236 E CA 0.651 57.092 56.400 0.068 0.000 0.871 236 E CB -0.304 29.457 29.700 0.102 0.000 0.863 236 E HN 0.527 nan 8.360 nan 0.000 0.520 237 T N 1.150 115.776 114.554 0.120 0.000 2.652 237 T HA -0.241 4.104 4.350 -0.008 0.000 0.267 237 T C 1.799 176.528 174.700 0.048 0.000 1.039 237 T CA 1.742 63.915 62.100 0.121 0.000 1.153 237 T CB -0.168 68.824 68.868 0.207 0.000 0.863 237 T HN 0.176 nan 8.240 nan 0.000 0.428 238 E N 1.186 121.416 120.200 0.051 0.000 2.085 238 E HA -0.106 4.239 4.350 -0.008 0.000 0.194 238 E C 2.384 178.982 176.600 -0.003 0.000 0.994 238 E CA 1.573 57.983 56.400 0.017 0.000 0.801 238 E CB -0.577 29.142 29.700 0.031 0.000 0.743 238 E HN 0.335 nan 8.360 nan 0.000 0.453 239 S N -0.199 115.501 115.700 0.001 0.000 2.359 239 S HA -0.196 4.269 4.470 -0.008 0.000 0.224 239 S C 1.949 176.534 174.600 -0.025 0.000 1.035 239 S CA 1.703 59.893 58.200 -0.017 0.000 1.018 239 S CB -0.317 62.865 63.200 -0.030 0.000 0.876 239 S HN 0.343 nan 8.310 nan 0.000 0.448 240 M N 0.590 120.181 119.600 -0.015 0.000 2.159 240 M HA -0.070 4.406 4.480 -0.008 0.000 0.263 240 M C 2.024 178.300 176.300 -0.040 0.000 1.063 240 M CA 1.280 56.571 55.300 -0.016 0.000 1.110 240 M CB -0.607 32.001 32.600 0.014 0.000 1.374 240 M HN 0.246 nan 8.290 nan 0.000 0.411 241 L N 0.049 121.229 121.223 -0.070 0.000 2.046 241 L HA -0.238 4.097 4.340 -0.008 0.000 0.208 241 L C 2.456 179.323 176.870 -0.004 0.000 1.077 241 L CA 1.471 56.264 54.840 -0.079 0.000 0.747 241 L CB -0.521 41.428 42.059 -0.184 0.000 0.896 241 L HN 0.276 nan 8.230 nan 0.000 0.432 242 K N -0.026 120.366 120.400 -0.013 0.000 2.097 242 K HA -0.117 4.198 4.320 -0.008 0.000 0.205 242 K C 2.036 178.623 176.600 -0.021 0.000 1.050 242 K CA 1.202 57.490 56.287 0.002 0.000 0.938 242 K CB -0.128 32.372 32.500 -0.001 0.000 0.718 242 K HN 0.249 nan 8.250 nan 0.000 0.442 243 I N 0.974 121.520 120.570 -0.041 0.000 2.202 243 I HA -0.265 3.900 4.170 -0.008 0.000 0.242 243 I C 2.516 178.560 176.117 -0.122 0.000 1.091 243 I CA 1.111 62.373 61.300 -0.063 0.000 1.368 243 I CB -0.407 37.563 38.000 -0.049 0.000 1.058 243 I HN 0.129 nan 8.210 nan 0.000 0.410 244 A N 0.380 123.110 122.820 -0.151 0.000 1.908 244 A HA -0.242 4.073 4.320 -0.008 0.000 0.218 244 A C 2.227 179.429 177.584 -0.637 0.000 1.181 244 A CA 1.785 53.588 52.037 -0.390 0.000 0.627 244 A CB -0.611 18.220 19.000 -0.282 0.000 0.818 244 A HN 0.452 nan 8.150 nan 0.000 0.445 245 E N -0.779 119.295 120.200 -0.209 0.000 2.110 245 E HA -0.218 4.127 4.350 -0.008 0.000 0.193 245 E C 1.733 178.278 176.600 -0.091 0.000 0.988 245 E CA 1.159 57.560 56.400 0.002 0.000 0.804 245 E CB -0.166 29.652 29.700 0.198 0.000 0.745 245 E HN 0.698 nan 8.360 nan 0.000 0.458 246 D N 0.468 120.810 120.400 -0.097 0.000 2.117 246 D HA -0.140 4.495 4.640 -0.008 0.000 0.197 246 D C 1.870 178.089 176.300 -0.136 0.000 0.987 246 D CA 1.000 54.949 54.000 -0.085 0.000 0.829 246 D CB 0.043 40.806 40.800 -0.061 0.000 0.961 246 D HN 0.086 nan 8.370 nan 0.000 0.460 247 L N -1.095 119.999 121.223 -0.215 0.000 2.179 247 L HA 0.192 4.527 4.340 -0.008 0.000 0.208 247 L C 2.386 179.078 176.870 -0.296 0.000 1.096 247 L CA 1.138 55.846 54.840 -0.221 0.000 0.779 247 L CB -0.234 41.702 42.059 -0.205 0.000 0.922 247 L HN 0.139 nan 8.230 nan 0.000 0.443 248 G N -1.118 107.353 108.800 -0.549 0.000 2.850 248 G HA2 0.457 4.413 3.960 -0.008 0.000 0.211 248 G HA3 0.457 4.413 3.960 -0.008 0.000 0.211 248 G C 0.699 175.411 174.900 -0.313 0.000 1.124 248 G CA 0.506 45.173 45.100 -0.720 0.000 0.769 248 G HN 0.509 nan 8.290 nan 0.000 0.535 249 G N -0.387 108.341 108.800 -0.120 0.000 2.566 249 G HA2 0.006 3.961 3.960 -0.008 0.000 0.599 249 G HA3 0.006 3.961 3.960 -0.008 0.000 0.599 249 G C -3.096 172.040 174.900 0.395 0.000 1.292 249 G CA -0.765 44.411 45.100 0.126 0.000 0.922 249 G HN 0.168 nan 8.290 nan 0.000 0.514 250 P HA 0.251 nan 4.420 nan 0.000 0.265 250 P C -0.467 177.093 177.300 0.433 0.000 1.193 250 P CA 0.111 63.404 63.100 0.322 0.000 0.765 250 P CB 0.227 32.019 31.700 0.155 0.000 0.823 251 Y N 4.123 124.604 120.300 0.301 0.000 2.537 251 Y HA 0.170 4.715 4.550 -0.008 0.000 0.339 251 Y C 1.191 177.066 175.900 -0.042 0.000 1.066 251 Y CA 0.016 58.152 58.100 0.059 0.000 1.357 251 Y CB 0.354 38.905 38.460 0.151 0.000 1.175 251 Y HN 0.192 nan 8.280 nan 0.000 0.525 252 V N 2.945 122.462 119.914 -0.661 0.000 3.621 252 V HA 0.076 4.191 4.120 -0.008 0.000 0.285 252 V C 0.488 176.122 176.094 -0.766 0.000 1.346 252 V CA 0.062 61.976 62.300 -0.644 0.000 1.104 252 V CB -0.775 30.645 31.823 -0.672 0.000 0.913 252 V HN 0.840 nan 8.190 nan 0.000 0.432 253 W N 1.187 122.006 121.300 -0.802 0.000 3.278 253 W HA 0.660 5.315 4.660 -0.008 0.000 0.308 253 W C 1.852 178.286 176.519 -0.141 0.000 1.253 253 W CA 0.674 57.715 57.345 -0.507 0.000 1.759 253 W CB 0.251 29.331 29.460 -0.634 0.000 1.093 253 W HN 0.504 nan 8.180 nan 0.000 0.648 254 G N 1.215 110.099 108.800 0.138 0.000 4.163 254 G HA2 -0.346 3.609 3.960 -0.008 0.000 0.300 254 G HA3 -0.346 3.609 3.960 -0.008 0.000 0.300 254 G C 0.434 175.584 174.900 0.417 0.000 1.488 254 G CA 0.399 45.643 45.100 0.240 0.000 1.052 254 G HN 0.364 nan 8.290 nan 0.000 0.687 255 Q N -0.306 119.721 119.800 0.378 0.000 2.221 255 Q HA 0.685 5.021 4.340 -0.008 0.000 0.242 255 Q C -0.941 175.352 176.000 0.488 0.000 0.940 255 Q CA -0.885 55.136 55.803 0.363 0.000 0.896 255 Q CB 1.777 30.666 28.738 0.251 0.000 1.226 255 Q HN 0.848 nan 8.270 nan 0.000 0.463 256 Y N 1.714 122.137 120.300 0.205 0.000 2.646 256 Y HA 0.333 4.878 4.550 -0.008 0.000 0.334 256 Y C -1.570 174.405 175.900 0.126 0.000 1.004 256 Y CA -0.857 57.326 58.100 0.138 0.000 1.301 256 Y CB 0.858 39.264 38.460 -0.090 0.000 1.093 256 Y HN 0.737 nan 8.280 nan 0.000 0.530 257 D N 4.142 124.445 120.400 -0.162 0.000 2.277 257 D HA 0.489 5.124 4.640 -0.008 0.000 0.250 257 D C -0.801 175.367 176.300 -0.220 0.000 1.032 257 D CA -0.121 53.855 54.000 -0.039 0.000 0.947 257 D CB 1.962 42.894 40.800 0.221 0.000 1.159 257 D HN 0.521 nan 8.370 nan 0.000 0.460 258 L N 1.223 122.431 121.223 -0.025 0.000 2.346 258 L HA 0.481 4.817 4.340 -0.008 0.000 0.276 258 L C -0.908 176.005 176.870 0.072 0.000 1.006 258 L CA -1.047 53.754 54.840 -0.064 0.000 0.817 258 L CB 1.747 43.751 42.059 -0.091 0.000 1.272 258 L HN 0.099 nan 8.230 nan 0.000 0.421 259 L N 3.929 125.122 121.223 -0.049 0.000 2.349 259 L HA 0.566 4.902 4.340 -0.008 0.000 0.278 259 L C -0.899 175.848 176.870 -0.205 0.000 0.996 259 L CA -0.318 54.449 54.840 -0.121 0.000 0.825 259 L CB 1.870 43.681 42.059 -0.413 0.000 1.243 259 L HN 0.253 nan 8.230 nan 0.000 0.412 260 V N 6.317 126.181 119.914 -0.084 0.000 2.333 260 V HA 0.337 4.452 4.120 -0.008 0.000 0.274 260 V C 0.453 176.453 176.094 -0.156 0.000 1.028 260 V CA -0.677 61.583 62.300 -0.068 0.000 0.851 260 V CB 0.883 32.777 31.823 0.119 0.000 1.000 260 V HN 0.577 nan 8.190 nan 0.000 0.456 261 L N 6.489 127.521 121.223 -0.317 0.000 2.479 261 L HA 0.462 4.797 4.340 -0.008 0.000 0.248 261 L C -1.898 174.798 176.870 -0.291 0.000 1.205 261 L CA -1.560 53.028 54.840 -0.420 0.000 0.817 261 L CB 0.428 42.027 42.059 -0.767 0.000 1.162 261 L HN 0.374 nan 8.230 nan 0.000 0.486 262 P HA 0.142 nan 4.420 nan 0.000 0.273 262 P C -2.065 175.173 177.300 -0.104 0.000 1.250 262 P CA -0.964 61.984 63.100 -0.253 0.000 0.793 262 P CB -0.164 31.335 31.700 -0.335 0.000 1.011 263 P HA -0.114 nan 4.420 nan 0.000 0.225 263 P C 1.011 178.351 177.300 0.067 0.000 1.148 263 P CA 1.330 64.450 63.100 0.033 0.000 0.779 263 P CB -0.337 31.389 31.700 0.044 0.000 0.780 264 S N -2.042 113.723 115.700 0.110 0.000 2.603 264 S HA -0.000 4.465 4.470 -0.008 0.000 0.220 264 S C 0.493 175.193 174.600 0.167 0.000 0.967 264 S CA -0.490 57.812 58.200 0.170 0.000 0.920 264 S CB -1.307 62.056 63.200 0.272 0.000 0.773 264 S HN -0.040 nan 8.310 nan 0.000 0.529 265 F N 4.769 124.647 119.950 -0.119 0.000 2.602 265 F HA 0.255 4.778 4.527 -0.007 0.000 0.385 265 F C -1.566 174.097 175.800 -0.228 0.000 1.063 265 F CA -2.250 55.593 58.000 -0.261 0.000 1.233 265 F CB 0.834 39.596 39.000 -0.397 0.000 1.067 265 F HN 0.026 nan 8.300 nan 0.000 0.564 266 P HA -0.057 nan 4.420 nan 0.000 0.236 266 P C -0.961 175.646 177.300 -1.155 0.000 1.177 266 P CA 1.225 63.709 63.100 -1.026 0.000 0.773 266 P CB 0.101 31.037 31.700 -1.274 0.000 0.878 267 Y N -1.830 118.002 120.300 -0.779 0.000 2.633 267 Y HA 0.568 5.112 4.550 -0.009 0.000 0.339 267 Y C 2.114 177.960 175.900 -0.089 0.000 1.045 267 Y CA -0.655 57.212 58.100 -0.388 0.000 1.098 267 Y CB 0.177 38.450 38.460 -0.312 0.000 1.296 267 Y HN -0.327 nan 8.280 nan 0.000 0.494 268 G N -0.133 108.733 108.800 0.110 0.000 2.418 268 G HA2 0.290 4.245 3.960 -0.008 0.000 0.217 268 G HA3 0.290 4.245 3.960 -0.008 0.000 0.217 268 G C 0.408 175.457 174.900 0.247 0.000 1.158 268 G CA 0.982 46.145 45.100 0.105 0.000 0.771 268 G HN 0.967 nan 8.290 nan 0.000 0.545 269 G N -1.921 107.079 108.800 0.333 0.000 2.608 269 G HA2 0.528 4.483 3.960 -0.008 0.000 0.291 269 G HA3 0.528 4.483 3.960 -0.008 0.000 0.291 269 G C -1.806 173.344 174.900 0.418 0.000 1.425 269 G CA -0.636 44.691 45.100 0.377 0.000 0.787 269 G HN 0.339 nan 8.290 nan 0.000 0.484 270 M N 1.309 121.115 119.600 0.342 0.000 2.224 270 M HA 0.361 4.836 4.480 -0.008 0.000 0.281 270 M C 0.095 176.431 176.300 0.060 0.000 1.025 270 M CA -0.911 54.510 55.300 0.201 0.000 0.954 270 M CB 1.928 34.682 32.600 0.257 0.000 1.639 270 M HN 0.560 nan 8.290 nan 0.000 0.461 271 E N 2.355 122.576 120.200 0.034 0.000 2.528 271 E HA 0.028 4.373 4.350 -0.008 0.000 0.237 271 E C -1.079 175.434 176.600 -0.145 0.000 1.408 271 E CA 0.053 56.460 56.400 0.011 0.000 1.571 271 E CB -1.144 28.562 29.700 0.010 0.000 1.395 271 E HN 0.810 nan 8.360 nan 0.000 0.438 272 N N 3.697 122.263 118.700 -0.223 0.000 2.447 272 N HA 0.043 4.778 4.740 -0.008 0.000 0.263 272 N C -2.360 172.983 175.510 -0.278 0.000 1.226 272 N CA -0.919 51.940 53.050 -0.317 0.000 0.906 272 N CB 0.436 38.607 38.487 -0.526 0.000 1.060 272 N HN 0.221 nan 8.380 nan 0.000 0.468 273 P HA -0.076 nan 4.420 nan 0.000 0.264 273 P C 0.106 177.298 177.300 -0.180 0.000 1.193 273 P CA 0.024 62.846 63.100 -0.463 0.000 0.763 273 P CB 0.534 31.854 31.700 -0.633 0.000 0.810 274 C N 1.017 120.271 119.300 -0.077 0.000 5.716 274 C HA -0.202 4.253 4.460 -0.008 0.000 0.276 274 C C 0.451 175.427 174.990 -0.024 0.000 1.974 274 C CA 0.651 59.706 59.018 0.062 0.000 1.737 274 C CB -2.350 25.448 27.740 0.098 0.000 2.710 274 C HN 0.653 nan 8.230 nan 0.000 0.494 275 L N 1.280 122.444 121.223 -0.098 0.000 2.490 275 L HA 0.470 4.806 4.340 -0.008 0.000 0.261 275 L C 0.032 176.878 176.870 -0.041 0.000 1.232 275 L CA 0.417 55.215 54.840 -0.071 0.000 0.892 275 L CB 0.729 42.797 42.059 0.016 0.000 1.085 275 L HN 0.185 nan 8.230 nan 0.000 0.491 276 T N 3.658 118.098 114.554 -0.190 0.000 2.888 276 T HA 0.299 4.644 4.350 -0.008 0.000 0.301 276 T C -0.229 174.550 174.700 0.132 0.000 1.001 276 T CA 0.653 62.718 62.100 -0.058 0.000 1.147 276 T CB -0.061 68.749 68.868 -0.097 0.000 0.931 276 T HN 0.146 nan 8.240 nan 0.000 0.541 277 F N 3.450 123.276 119.950 -0.208 0.000 2.404 277 F HA 0.542 5.064 4.527 -0.008 0.000 0.339 277 F C 0.507 176.094 175.800 -0.355 0.000 1.105 277 F CA -1.525 56.239 58.000 -0.393 0.000 1.087 277 F CB 0.933 39.566 39.000 -0.611 0.000 1.143 277 F HN 0.276 nan 8.300 nan 0.000 0.491 278 V N -0.414 119.349 119.914 -0.252 0.000 2.962 278 V HA 0.637 4.752 4.120 -0.008 0.000 0.313 278 V C -0.205 175.817 176.094 -0.119 0.000 1.099 278 V CA -0.873 61.353 62.300 -0.123 0.000 0.971 278 V CB 1.385 33.110 31.823 -0.162 0.000 1.028 278 V HN 0.725 nan 8.190 nan 0.000 0.430 279 T N 3.480 118.097 114.554 0.105 0.000 2.930 279 T HA 0.352 4.697 4.350 -0.008 0.000 0.306 279 T C -1.134 173.639 174.700 0.122 0.000 1.045 279 T CA -0.605 61.579 62.100 0.140 0.000 1.134 279 T CB 1.111 70.079 68.868 0.168 0.000 0.961 279 T HN 0.859 nan 8.240 nan 0.000 0.545 280 P HA 0.005 nan 4.420 nan 0.000 0.237 280 P C 1.231 178.615 177.300 0.140 0.000 1.178 280 P CA 0.665 63.836 63.100 0.117 0.000 0.766 280 P CB -0.363 31.372 31.700 0.058 0.000 0.876 281 T N -3.106 111.542 114.554 0.157 0.000 3.163 281 T HA 0.012 4.358 4.350 -0.008 0.000 0.260 281 T C 1.655 176.480 174.700 0.209 0.000 1.156 281 T CA 0.394 62.609 62.100 0.192 0.000 1.072 281 T CB -1.092 67.951 68.868 0.293 0.000 0.937 281 T HN 0.083 nan 8.240 nan 0.000 0.528 282 L N -0.057 121.306 121.223 0.233 0.000 2.478 282 L HA 0.288 4.623 4.340 -0.008 0.000 0.223 282 L C 1.023 178.015 176.870 0.203 0.000 1.140 282 L CA 0.305 55.310 54.840 0.275 0.000 0.842 282 L CB -0.416 41.898 42.059 0.425 0.000 0.953 282 L HN 0.294 nan 8.230 nan 0.000 0.452 283 L N 0.867 122.172 121.223 0.137 0.000 2.437 283 L HA 0.134 4.469 4.340 -0.008 0.000 0.243 283 L C 1.619 178.507 176.870 0.030 0.000 1.346 283 L CA -0.400 54.458 54.840 0.028 0.000 1.233 283 L CB 0.105 42.174 42.059 0.018 0.000 1.436 283 L HN 0.095 nan 8.230 nan 0.000 0.416 284 A N 0.863 123.706 122.820 0.040 0.000 2.119 284 A HA 0.255 4.571 4.320 -0.008 0.000 0.216 284 A C 1.902 179.501 177.584 0.025 0.000 1.152 284 A CA 0.921 52.978 52.037 0.033 0.000 0.708 284 A CB -0.105 18.917 19.000 0.036 0.000 0.805 284 A HN 0.775 nan 8.150 nan 0.000 0.460 285 G N -0.186 108.636 108.800 0.037 0.000 2.194 285 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.236 285 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.236 285 G C 0.259 175.247 174.900 0.147 0.000 0.987 285 G CA 0.942 46.077 45.100 0.058 0.000 0.635 285 G HN 0.949 nan 8.290 nan 0.000 0.520 286 D N -0.498 119.977 120.400 0.126 0.000 2.562 286 D HA 0.203 4.838 4.640 -0.008 0.000 0.246 286 D C 0.993 177.340 176.300 0.077 0.000 1.347 286 D CA 0.441 54.523 54.000 0.137 0.000 0.800 286 D CB -0.476 40.356 40.800 0.052 0.000 1.111 286 D HN 0.487 nan 8.370 nan 0.000 0.508 287 K N -0.098 120.332 120.400 0.049 0.000 3.407 287 K HA -0.220 4.095 4.320 -0.008 0.000 0.312 287 K C 1.138 177.793 176.600 0.092 0.000 1.302 287 K CA 1.081 57.390 56.287 0.036 0.000 0.931 287 K CB -2.358 30.133 32.500 -0.016 0.000 1.257 287 K HN 0.335 nan 8.250 nan 0.000 0.454 288 S N 0.328 116.064 115.700 0.060 0.000 2.481 288 S HA -0.010 4.455 4.470 -0.008 0.000 0.231 288 S C 1.341 176.039 174.600 0.163 0.000 0.996 288 S CA 0.511 58.739 58.200 0.047 0.000 0.942 288 S CB -0.048 63.058 63.200 -0.157 0.000 0.768 288 S HN 0.407 nan 8.310 nan 0.000 0.520 289 L N 2.498 123.823 121.223 0.171 0.000 2.791 289 L HA 0.272 4.608 4.340 -0.008 0.000 0.239 289 L C 1.992 179.020 176.870 0.262 0.000 1.203 289 L CA 0.260 55.230 54.840 0.217 0.000 1.002 289 L CB -0.292 41.886 42.059 0.197 0.000 1.295 289 L HN 0.425 nan 8.230 nan 0.000 0.504 290 S N -0.414 115.455 115.700 0.282 0.000 2.507 290 S HA -0.159 4.306 4.470 -0.008 0.000 0.235 290 S C 1.750 176.515 174.600 0.275 0.000 0.988 290 S CA 0.854 59.236 58.200 0.303 0.000 0.944 290 S CB -0.514 62.866 63.200 0.301 0.000 0.762 290 S HN 0.671 nan 8.310 nan 0.000 0.526 291 N N 2.172 121.032 118.700 0.268 0.000 2.272 291 N HA -0.119 4.616 4.740 -0.008 0.000 0.185 291 N C 1.509 177.145 175.510 0.210 0.000 1.014 291 N CA 1.460 54.647 53.050 0.229 0.000 0.870 291 N CB -0.833 37.765 38.487 0.186 0.000 0.975 291 N HN 0.437 nan 8.380 nan 0.000 0.433 292 V N 1.626 121.657 119.914 0.194 0.000 2.427 292 V HA -0.165 3.951 4.120 -0.008 0.000 0.248 292 V C 2.579 178.805 176.094 0.221 0.000 1.051 292 V CA 0.971 63.381 62.300 0.183 0.000 1.048 292 V CB -0.407 31.501 31.823 0.141 0.000 0.666 292 V HN 0.209 nan 8.190 nan 0.000 0.456 293 I N 0.914 121.598 120.570 0.189 0.000 2.252 293 I HA -0.184 3.981 4.170 -0.008 0.000 0.245 293 I C 2.761 178.995 176.117 0.196 0.000 1.102 293 I CA 1.866 63.271 61.300 0.174 0.000 1.385 293 I CB -1.809 36.282 38.000 0.153 0.000 1.064 293 I HN 0.303 nan 8.210 nan 0.000 0.414 294 A N 0.238 123.174 122.820 0.193 0.000 1.940 294 A HA -0.298 4.017 4.320 -0.008 0.000 0.219 294 A C 2.323 180.010 177.584 0.173 0.000 1.176 294 A CA 2.245 54.379 52.037 0.161 0.000 0.631 294 A CB -1.149 17.953 19.000 0.170 0.000 0.814 294 A HN 0.571 nan 8.150 nan 0.000 0.446 295 H N -0.397 118.745 119.070 0.120 0.000 2.299 295 H HA -0.080 4.471 4.556 -0.008 0.000 0.302 295 H C 2.027 177.433 175.328 0.131 0.000 1.078 295 H CA 1.854 57.962 56.048 0.100 0.000 1.323 295 H CB 0.076 29.915 29.762 0.128 0.000 1.381 295 H HN 0.381 nan 8.280 nan 0.000 0.498 296 E N 0.525 120.930 120.200 0.341 0.000 2.077 296 E HA -0.141 4.204 4.350 -0.008 0.000 0.193 296 E C 2.574 179.358 176.600 0.306 0.000 0.989 296 E CA 1.031 57.652 56.400 0.369 0.000 0.800 296 E CB -0.286 29.636 29.700 0.370 0.000 0.746 296 E HN 0.601 nan 8.360 nan 0.000 0.452 297 I N 1.227 121.923 120.570 0.210 0.000 2.151 297 I HA -0.310 3.855 4.170 -0.008 0.000 0.243 297 I C 2.344 178.628 176.117 0.279 0.000 1.080 297 I CA 1.205 62.533 61.300 0.046 0.000 1.339 297 I CB -0.279 37.651 38.000 -0.116 0.000 1.039 297 I HN -0.018 nan 8.210 nan 0.000 0.409 298 S N -0.624 115.201 115.700 0.209 0.000 2.383 298 S HA -0.220 4.245 4.470 -0.008 0.000 0.229 298 S C 1.897 176.668 174.600 0.285 0.000 1.030 298 S CA 1.042 59.387 58.200 0.243 0.000 1.002 298 S CB -0.520 62.685 63.200 0.009 0.000 0.829 298 S HN 0.435 nan 8.310 nan 0.000 0.467 299 H N 1.528 120.681 119.070 0.139 0.000 2.518 299 H HA 0.017 4.568 4.556 -0.008 0.000 0.294 299 H C 2.130 177.500 175.328 0.070 0.000 1.083 299 H CA 1.064 57.166 56.048 0.091 0.000 1.264 299 H CB -0.416 29.369 29.762 0.039 0.000 1.370 299 H HN 0.320 nan 8.280 nan 0.000 0.560 300 S N -0.576 115.235 115.700 0.185 0.000 2.469 300 S HA -0.126 4.339 4.470 -0.008 0.000 0.238 300 S C 1.576 176.066 174.600 -0.184 0.000 0.998 300 S CA 0.612 58.702 58.200 -0.183 0.000 0.957 300 S CB 0.041 63.055 63.200 -0.310 0.000 0.764 300 S HN 0.550 nan 8.310 nan 0.000 0.514 301 W N 1.046 122.457 121.300 0.186 0.000 3.330 301 W HA 0.145 4.800 4.660 -0.009 0.000 0.243 301 W C 0.619 177.180 176.519 0.071 0.000 0.954 301 W CA 0.205 57.622 57.345 0.120 0.000 2.074 301 W CB -1.050 28.464 29.460 0.089 0.000 1.096 301 W HN 0.142 nan 8.180 nan 0.000 0.643 302 T N -0.263 114.512 114.554 0.369 0.000 2.782 302 T HA 0.557 4.902 4.350 -0.008 0.000 0.298 302 T C 0.670 175.537 174.700 0.278 0.000 0.944 302 T CA 0.699 62.943 62.100 0.240 0.000 1.001 302 T CB 0.859 69.876 68.868 0.247 0.000 0.932 302 T HN 0.430 nan 8.240 nan 0.000 0.524 303 G N 4.485 113.403 108.800 0.196 0.000 3.151 303 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.197 303 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.197 303 G C 0.972 175.950 174.900 0.130 0.000 1.682 303 G CA -0.045 45.183 45.100 0.214 0.000 1.205 303 G HN 0.546 nan 8.290 nan 0.000 0.510 304 N N 0.641 119.395 118.700 0.090 0.000 2.368 304 N HA 0.283 5.019 4.740 -0.008 0.000 0.176 304 N C 2.200 177.827 175.510 0.195 0.000 1.021 304 N CA 1.059 54.121 53.050 0.020 0.000 0.888 304 N CB -0.014 38.300 38.487 -0.288 0.000 0.995 304 N HN 0.488 nan 8.380 nan 0.000 0.437 305 L N -0.097 121.204 121.223 0.130 0.000 2.185 305 L HA 0.186 4.521 4.340 -0.008 0.000 0.198 305 L C 0.080 176.868 176.870 -0.137 0.000 1.079 305 L CA 0.419 55.218 54.840 -0.068 0.000 0.780 305 L CB 0.169 42.109 42.059 -0.198 0.000 0.955 305 L HN -0.149 nan 8.230 nan 0.000 0.462 306 V N 0.530 120.378 119.914 -0.111 0.000 2.383 306 V HA 0.270 4.385 4.120 -0.008 0.000 0.275 306 V C -0.267 175.778 176.094 -0.082 0.000 1.036 306 V CA -0.232 61.971 62.300 -0.161 0.000 0.889 306 V CB 1.149 32.773 31.823 -0.332 0.000 0.985 306 V HN 0.199 nan 8.190 nan 0.000 0.459 307 T N 4.629 119.132 114.554 -0.086 0.000 2.863 307 T HA 0.330 4.675 4.350 -0.008 0.000 0.285 307 T C 0.005 174.640 174.700 -0.108 0.000 1.009 307 T CA -0.727 61.349 62.100 -0.039 0.000 0.989 307 T CB 0.985 69.855 68.868 0.004 0.000 1.004 307 T HN 0.870 nan 8.240 nan 0.000 0.455 308 N N 2.428 121.059 118.700 -0.116 0.000 2.411 308 N HA 0.015 4.750 4.740 -0.008 0.000 0.261 308 N C 0.890 176.261 175.510 -0.231 0.000 1.248 308 N CA -0.359 52.591 53.050 -0.167 0.000 0.885 308 N CB 1.299 39.717 38.487 -0.115 0.000 1.062 308 N HN 0.577 nan 8.380 nan 0.000 0.471 309 K N 1.189 121.481 120.400 -0.181 0.000 2.097 309 K HA -0.103 4.212 4.320 -0.008 0.000 0.205 309 K C 0.681 177.172 176.600 -0.182 0.000 1.050 309 K CA 1.376 57.565 56.287 -0.163 0.000 0.938 309 K CB 0.084 32.501 32.500 -0.139 0.000 0.718 309 K HN 0.862 nan 8.250 nan 0.000 0.442 310 T N -5.019 109.466 114.554 -0.114 0.000 2.865 310 T HA 0.211 4.556 4.350 -0.008 0.000 0.294 310 T C 0.038 174.616 174.700 -0.204 0.000 1.119 310 T CA -0.927 61.066 62.100 -0.179 0.000 1.007 310 T CB 0.375 69.272 68.868 0.047 0.000 1.225 310 T HN 0.291 nan 8.240 nan 0.000 0.515 311 W N 0.127 121.449 121.300 0.036 0.000 2.699 311 W HA 0.127 4.781 4.660 -0.010 0.000 0.249 311 W C 1.325 177.850 176.519 0.010 0.000 1.280 311 W CA -0.092 57.242 57.345 -0.018 0.000 1.345 311 W CB -0.113 29.262 29.460 -0.142 0.000 1.128 311 W HN 0.705 nan 8.180 nan 0.000 0.642 312 D N -1.168 119.310 120.400 0.129 0.000 2.263 312 D HA -0.143 4.492 4.640 -0.008 0.000 0.208 312 D C 1.325 177.530 176.300 -0.159 0.000 0.971 312 D CA 1.285 55.252 54.000 -0.054 0.000 0.867 312 D CB -0.297 40.375 40.800 -0.213 0.000 0.929 312 D HN 0.333 nan 8.370 nan 0.000 0.492 313 H N -1.068 118.130 119.070 0.214 0.000 2.487 313 H HA 0.067 4.619 4.556 -0.007 0.000 0.290 313 H C 1.067 176.458 175.328 0.105 0.000 1.081 313 H CA -0.385 55.767 56.048 0.173 0.000 1.116 313 H CB -0.188 29.597 29.762 0.038 0.000 1.560 313 H HN 0.071 nan 8.280 nan 0.000 0.548 314 F N 2.355 122.391 119.950 0.143 0.000 2.192 314 F HA -0.252 4.271 4.527 -0.008 0.000 0.301 314 F C 2.377 178.224 175.800 0.079 0.000 1.079 314 F CA 1.156 59.241 58.000 0.142 0.000 1.303 314 F CB -0.249 38.889 39.000 0.231 0.000 1.024 314 F HN 0.379 nan 8.300 nan 0.000 0.494 315 W N 0.917 122.204 121.300 -0.021 0.000 2.331 315 W HA -0.246 4.409 4.660 -0.008 0.000 0.291 315 W C 1.570 178.015 176.519 -0.124 0.000 1.214 315 W CA 1.274 58.529 57.345 -0.151 0.000 1.228 315 W CB -1.508 27.907 29.460 -0.075 0.000 1.135 315 W HN 0.138 nan 8.180 nan 0.000 0.537 316 L N 1.497 122.112 121.223 -1.014 0.000 1.989 316 L HA -0.307 4.028 4.340 -0.008 0.000 0.211 316 L C 2.605 179.318 176.870 -0.261 0.000 1.071 316 L CA 2.201 56.512 54.840 -0.881 0.000 0.749 316 L CB -1.350 40.311 42.059 -0.664 0.000 0.890 316 L HN -0.008 nan 8.230 nan 0.000 0.431 317 N N -0.427 118.146 118.700 -0.210 0.000 2.036 317 N HA -0.194 4.541 4.740 -0.008 0.000 0.195 317 N C 1.838 177.306 175.510 -0.071 0.000 1.037 317 N CA 1.408 54.419 53.050 -0.066 0.000 0.855 317 N CB -0.098 38.358 38.487 -0.051 0.000 1.033 317 N HN 0.302 nan 8.380 nan 0.000 0.423 318 E N -0.622 119.361 120.200 -0.362 0.000 2.075 318 E HA 0.103 4.448 4.350 -0.008 0.000 0.190 318 E C 2.129 178.671 176.600 -0.097 0.000 0.969 318 E CA 0.739 56.896 56.400 -0.405 0.000 0.815 318 E CB -0.839 28.150 29.700 -1.186 0.000 0.776 318 E HN 0.370 nan 8.360 nan 0.000 0.457 319 G N 1.239 110.038 108.800 -0.001 0.000 2.491 319 G HA2 -0.302 3.653 3.960 -0.008 0.000 0.218 319 G HA3 -0.302 3.653 3.960 -0.008 0.000 0.218 319 G C 1.274 176.280 174.900 0.176 0.000 1.180 319 G CA 1.429 46.636 45.100 0.178 0.000 0.774 319 G HN 0.329 nan 8.290 nan 0.000 0.562 320 H N -0.304 118.839 119.070 0.122 0.000 2.423 320 H HA 0.042 4.593 4.556 -0.008 0.000 0.297 320 H C 2.895 178.359 175.328 0.226 0.000 1.075 320 H CA 1.614 57.788 56.048 0.211 0.000 1.342 320 H CB -0.090 29.760 29.762 0.147 0.000 1.395 320 H HN 0.307 nan 8.280 nan 0.000 0.530 321 T N -0.311 114.336 114.554 0.156 0.000 2.770 321 T HA -0.110 4.236 4.350 -0.008 0.000 0.263 321 T C 2.301 177.020 174.700 0.031 0.000 1.039 321 T CA 1.211 63.247 62.100 -0.107 0.000 1.142 321 T CB -0.362 68.073 68.868 -0.721 0.000 0.868 321 T HN 0.093 nan 8.240 nan 0.000 0.435 322 V N 0.653 120.700 119.914 0.221 0.000 2.332 322 V HA -0.199 3.917 4.120 -0.008 0.000 0.248 322 V C 2.016 178.294 176.094 0.307 0.000 1.055 322 V CA 1.652 64.130 62.300 0.297 0.000 1.038 322 V CB -0.759 31.238 31.823 0.290 0.000 0.651 322 V HN 0.485 nan 8.190 nan 0.000 0.450 323 Y N 0.329 120.879 120.300 0.416 0.000 2.097 323 Y HA -0.246 4.299 4.550 -0.008 0.000 0.282 323 Y C 2.280 178.388 175.900 0.347 0.000 1.152 323 Y CA 1.829 60.221 58.100 0.487 0.000 1.136 323 Y CB -0.251 38.447 38.460 0.395 0.000 0.975 323 Y HN 0.116 nan 8.280 nan 0.000 0.498 324 L N 0.076 121.518 121.223 0.365 0.000 2.046 324 L HA -0.218 4.117 4.340 -0.008 0.000 0.208 324 L C 2.596 179.538 176.870 0.120 0.000 1.077 324 L CA 1.810 56.786 54.840 0.227 0.000 0.747 324 L CB -0.676 41.491 42.059 0.180 0.000 0.896 324 L HN 0.356 nan 8.230 nan 0.000 0.432 325 E N 0.672 120.934 120.200 0.104 0.000 2.065 325 E HA -0.298 4.047 4.350 -0.008 0.000 0.201 325 E C 2.294 178.926 176.600 0.055 0.000 1.016 325 E CA 1.681 58.140 56.400 0.098 0.000 0.818 325 E CB -0.003 29.795 29.700 0.163 0.000 0.749 325 E HN 0.414 nan 8.360 nan 0.000 0.453 326 R N -0.813 119.665 120.500 -0.037 0.000 2.115 326 R HA -0.094 4.242 4.340 -0.008 0.000 0.230 326 R C 2.563 178.799 176.300 -0.107 0.000 1.111 326 R CA 1.161 57.181 56.100 -0.133 0.000 0.976 326 R CB -0.344 29.773 30.300 -0.305 0.000 0.870 326 R HN 0.373 nan 8.270 nan 0.000 0.445 327 H N 0.771 119.799 119.070 -0.070 0.000 2.353 327 H HA -0.080 4.471 4.556 -0.008 0.000 0.300 327 H C 2.187 177.520 175.328 0.008 0.000 1.090 327 H CA 1.439 57.462 56.048 -0.043 0.000 1.327 327 H CB -0.138 29.572 29.762 -0.088 0.000 1.383 327 H HN 0.161 nan 8.280 nan 0.000 0.508 328 I N -0.157 120.495 120.570 0.136 0.000 2.127 328 I HA -0.324 3.841 4.170 -0.008 0.000 0.241 328 I C 2.675 178.855 176.117 0.105 0.000 1.075 328 I CA 1.193 62.544 61.300 0.086 0.000 1.334 328 I CB -0.274 37.768 38.000 0.070 0.000 1.040 328 I HN 0.222 nan 8.210 nan 0.000 0.405 329 C N 0.728 120.132 119.300 0.173 0.000 2.435 329 C HA -0.055 4.400 4.460 -0.008 0.000 0.279 329 C C 2.929 178.132 174.990 0.355 0.000 1.321 329 C CA 0.838 60.053 59.018 0.328 0.000 1.752 329 C CB -1.743 26.253 27.740 0.427 0.000 1.959 329 C HN 0.688 nan 8.230 nan 0.000 0.500 330 G N 0.376 109.325 108.800 0.248 0.000 2.422 330 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.218 330 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.218 330 G C 1.678 176.674 174.900 0.160 0.000 1.146 330 G CA 0.973 46.217 45.100 0.240 0.000 0.769 330 G HN 0.495 nan 8.290 nan 0.000 0.547 331 R N 0.209 120.770 120.500 0.103 0.000 2.081 331 R HA 0.124 4.459 4.340 -0.008 0.000 0.235 331 R C 2.522 178.771 176.300 -0.085 0.000 1.131 331 R CA 1.082 57.196 56.100 0.024 0.000 0.960 331 R CB -0.656 29.651 30.300 0.011 0.000 0.856 331 R HN 0.391 nan 8.270 nan 0.000 0.436 332 L N -1.163 119.938 121.223 -0.202 0.000 2.056 332 L HA -0.044 4.291 4.340 -0.008 0.000 0.207 332 L C 1.157 177.564 176.870 -0.772 0.000 1.078 332 L CA 1.118 55.591 54.840 -0.613 0.000 0.749 332 L CB -0.105 41.357 42.059 -0.995 0.000 0.901 332 L HN 0.189 nan 8.230 nan 0.000 0.433 333 F N -1.097 118.860 119.950 0.012 0.000 2.746 333 F HA 0.467 4.989 4.527 -0.008 0.000 0.320 333 F C 0.915 176.712 175.800 -0.005 0.000 1.097 333 F CA 0.006 57.949 58.000 -0.095 0.000 1.195 333 F CB 0.524 39.284 39.000 -0.400 0.000 1.056 333 F HN -0.005 nan 8.300 nan 0.000 0.562 334 G N 0.827 109.747 108.800 0.200 0.000 2.576 334 G HA2 -0.114 3.841 3.960 -0.008 0.000 0.686 334 G HA3 -0.114 3.841 3.960 -0.008 0.000 0.686 334 G C 0.080 175.123 174.900 0.238 0.000 1.242 334 G CA -0.337 44.870 45.100 0.177 0.000 0.819 334 G HN 0.041 nan 8.290 nan 0.000 0.655 335 E N 0.357 120.669 120.200 0.187 0.000 2.110 335 E HA -0.067 4.278 4.350 -0.008 0.000 0.193 335 E C 2.292 179.034 176.600 0.236 0.000 0.988 335 E CA 2.209 58.737 56.400 0.214 0.000 0.804 335 E CB -0.106 29.688 29.700 0.157 0.000 0.745 335 E HN 0.600 nan 8.360 nan 0.000 0.458 336 K N -0.749 119.760 120.400 0.181 0.000 2.103 336 K HA -0.153 4.162 4.320 -0.008 0.000 0.207 336 K C 2.005 178.794 176.600 0.316 0.000 1.048 336 K CA 1.357 57.758 56.287 0.191 0.000 0.930 336 K CB -0.354 32.226 32.500 0.134 0.000 0.716 336 K HN 0.178 nan 8.250 nan 0.000 0.444 337 F N 2.022 122.058 119.950 0.143 0.000 2.186 337 F HA -0.102 4.420 4.527 -0.007 0.000 0.299 337 F C 2.426 178.355 175.800 0.214 0.000 1.090 337 F CA 1.178 59.263 58.000 0.141 0.000 1.307 337 F CB -0.091 38.951 39.000 0.071 0.000 1.019 337 F HN -0.138 nan 8.300 nan 0.000 0.489 338 R N -0.685 119.947 120.500 0.220 0.000 2.083 338 R HA -0.196 4.139 4.340 -0.008 0.000 0.237 338 R C 2.428 178.750 176.300 0.036 0.000 1.137 338 R CA 1.997 58.134 56.100 0.061 0.000 0.951 338 R CB -0.688 29.681 30.300 0.116 0.000 0.851 338 R HN 0.422 nan 8.270 nan 0.000 0.434 339 H N -1.078 118.050 119.070 0.096 0.000 2.353 339 H HA -0.180 4.371 4.556 -0.008 0.000 0.300 339 H C 1.994 177.417 175.328 0.159 0.000 1.090 339 H CA 1.756 57.913 56.048 0.182 0.000 1.327 339 H CB -0.238 29.684 29.762 0.266 0.000 1.383 339 H HN 0.247 nan 8.280 nan 0.000 0.508 340 F N 2.197 122.201 119.950 0.089 0.000 2.091 340 F HA -0.247 4.276 4.527 -0.007 0.000 0.299 340 F C 1.901 177.599 175.800 -0.171 0.000 1.103 340 F CA 1.921 59.903 58.000 -0.031 0.000 1.228 340 F CB -0.386 38.589 39.000 -0.042 0.000 0.984 340 F HN 0.069 nan 8.300 nan 0.000 0.477 341 N N -0.002 118.522 118.700 -0.293 0.000 2.216 341 N HA -0.073 4.662 4.740 -0.008 0.000 0.183 341 N C 2.009 177.270 175.510 -0.415 0.000 1.017 341 N CA 0.909 53.693 53.050 -0.443 0.000 0.861 341 N CB -0.379 37.826 38.487 -0.471 0.000 0.986 341 N HN 0.379 nan 8.380 nan 0.000 0.428 342 A N 1.009 123.624 122.820 -0.343 0.000 1.908 342 A HA -0.129 4.186 4.320 -0.008 0.000 0.218 342 A C 2.107 179.637 177.584 -0.091 0.000 1.181 342 A CA 1.139 53.030 52.037 -0.243 0.000 0.627 342 A CB -0.650 18.216 19.000 -0.223 0.000 0.818 342 A HN 0.270 nan 8.150 nan 0.000 0.445 343 L N -0.117 120.960 121.223 -0.244 0.000 2.109 343 L HA 0.102 4.437 4.340 -0.008 0.000 0.207 343 L C 2.380 179.038 176.870 -0.353 0.000 1.086 343 L CA 2.055 56.555 54.840 -0.567 0.000 0.760 343 L CB -1.052 40.710 42.059 -0.494 0.000 0.910 343 L HN 0.290 nan 8.230 nan 0.000 0.437 344 G N -0.672 107.886 108.800 -0.404 0.000 2.476 344 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.218 344 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.218 344 G C 1.535 176.314 174.900 -0.202 0.000 1.164 344 G CA 0.686 45.578 45.100 -0.347 0.000 0.768 344 G HN 0.585 nan 8.290 nan 0.000 0.560 345 G N -0.044 108.638 108.800 -0.197 0.000 2.446 345 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.217 345 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.217 345 G C 1.614 176.522 174.900 0.013 0.000 1.168 345 G CA 0.979 46.011 45.100 -0.114 0.000 0.771 345 G HN 0.439 nan 8.290 nan 0.000 0.551 346 W N 2.012 123.247 121.300 -0.108 0.000 2.338 346 W HA -0.132 4.524 4.660 -0.006 0.000 0.304 346 W C 2.342 178.806 176.519 -0.092 0.000 1.212 346 W CA 1.863 59.169 57.345 -0.065 0.000 1.264 346 W CB -0.638 28.725 29.460 -0.161 0.000 1.142 346 W HN 0.233 nan 8.180 nan 0.000 0.512 347 G N 0.544 109.366 108.800 0.037 0.000 2.440 347 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.218 347 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.218 347 G C 1.371 176.208 174.900 -0.105 0.000 1.154 347 G CA 1.114 46.191 45.100 -0.039 0.000 0.767 347 G HN 0.227 nan 8.290 nan 0.000 0.552 348 E N -0.022 120.115 120.200 -0.105 0.000 2.106 348 E HA -0.067 4.278 4.350 -0.008 0.000 0.192 348 E C 2.487 179.011 176.600 -0.127 0.000 0.984 348 E CA 0.490 56.830 56.400 -0.100 0.000 0.806 348 E CB -0.396 29.250 29.700 -0.089 0.000 0.750 348 E HN 0.403 nan 8.360 nan 0.000 0.458 349 L N 1.508 122.624 121.223 -0.178 0.000 2.046 349 L HA -0.185 4.150 4.340 -0.008 0.000 0.208 349 L C 2.161 178.859 176.870 -0.287 0.000 1.077 349 L CA 1.725 56.421 54.840 -0.239 0.000 0.747 349 L CB -0.446 41.397 42.059 -0.359 0.000 0.896 349 L HN 0.046 nan 8.230 nan 0.000 0.432 350 Q N -0.654 118.938 119.800 -0.346 0.000 2.096 350 Q HA -0.216 4.119 4.340 -0.008 0.000 0.204 350 Q C 1.967 177.878 176.000 -0.148 0.000 0.982 350 Q CA 1.749 57.402 55.803 -0.251 0.000 0.850 350 Q CB -0.245 28.389 28.738 -0.173 0.000 0.901 350 Q HN 0.571 nan 8.270 nan 0.000 0.422 351 N N 0.084 118.707 118.700 -0.128 0.000 2.043 351 N HA -0.115 4.620 4.740 -0.008 0.000 0.193 351 N C 1.865 177.308 175.510 -0.112 0.000 1.037 351 N CA 1.476 54.463 53.050 -0.105 0.000 0.851 351 N CB -0.494 37.939 38.487 -0.090 0.000 1.027 351 N HN 0.049 nan 8.380 nan 0.000 0.422 352 S N 0.240 115.878 115.700 -0.104 0.000 2.370 352 S HA -0.055 4.410 4.470 -0.008 0.000 0.226 352 S C 2.206 176.805 174.600 -0.002 0.000 1.033 352 S CA 0.764 58.914 58.200 -0.083 0.000 1.011 352 S CB -0.278 62.925 63.200 0.005 0.000 0.852 352 S HN 0.093 nan 8.310 nan 0.000 0.457 353 V N 1.623 121.533 119.914 -0.007 0.000 2.358 353 V HA -0.139 3.977 4.120 -0.008 0.000 0.246 353 V C 2.358 178.458 176.094 0.011 0.000 1.047 353 V CA 1.693 64.009 62.300 0.026 0.000 1.035 353 V CB -0.470 31.316 31.823 -0.062 0.000 0.658 353 V HN 0.406 nan 8.190 nan 0.000 0.452 354 K N -0.225 120.150 120.400 -0.042 0.000 2.057 354 K HA -0.183 4.133 4.320 -0.008 0.000 0.207 354 K C 2.192 178.759 176.600 -0.056 0.000 1.049 354 K CA 2.004 58.264 56.287 -0.045 0.000 0.931 354 K CB -0.310 32.154 32.500 -0.060 0.000 0.714 354 K HN 0.472 nan 8.250 nan 0.000 0.440 355 T N 0.400 114.887 114.554 -0.112 0.000 2.708 355 T HA -0.113 4.233 4.350 -0.008 0.000 0.266 355 T C 1.470 176.058 174.700 -0.186 0.000 1.037 355 T CA 1.457 63.441 62.100 -0.194 0.000 1.146 355 T CB -0.288 68.379 68.868 -0.335 0.000 0.865 355 T HN 0.118 nan 8.240 nan 0.000 0.435 356 F N 1.258 121.140 119.950 -0.114 0.000 2.206 356 F HA 0.322 4.845 4.527 -0.007 0.000 0.298 356 F C 1.769 177.519 175.800 -0.083 0.000 1.090 356 F CA 0.701 58.579 58.000 -0.203 0.000 1.323 356 F CB -0.584 38.245 39.000 -0.284 0.000 1.028 356 F HN 0.375 nan 8.300 nan 0.000 0.492 357 G N 0.255 109.148 108.800 0.155 0.000 2.906 357 G HA2 -0.120 3.835 3.960 -0.008 0.000 0.686 357 G HA3 -0.120 3.835 3.960 -0.008 0.000 0.686 357 G C 0.523 175.484 174.900 0.103 0.000 1.170 357 G CA -0.172 44.993 45.100 0.109 0.000 0.775 357 G HN 0.377 nan 8.290 nan 0.000 0.630 358 E N -0.045 120.181 120.200 0.044 0.000 2.333 358 E HA -0.141 4.204 4.350 -0.008 0.000 0.198 358 E C 1.711 178.317 176.600 0.010 0.000 1.007 358 E CA 1.720 58.129 56.400 0.015 0.000 0.845 358 E CB -0.112 29.582 29.700 -0.010 0.000 0.766 358 E HN 0.956 nan 8.360 nan 0.000 0.507 359 T N -2.633 111.932 114.554 0.019 0.000 3.054 359 T HA 0.047 4.393 4.350 -0.008 0.000 0.255 359 T C 0.227 174.914 174.700 -0.022 0.000 1.035 359 T CA -0.424 61.671 62.100 -0.009 0.000 0.941 359 T CB -0.428 68.425 68.868 -0.026 0.000 1.026 359 T HN 0.268 nan 8.240 nan 0.000 0.533 360 H N 2.577 121.598 119.070 -0.082 0.000 2.886 360 H HA 0.218 4.774 4.556 -0.000 0.000 0.329 360 H C -1.618 173.586 175.328 -0.208 0.000 1.044 360 H CA -1.353 54.593 56.048 -0.170 0.000 1.456 360 H CB 1.170 30.829 29.762 -0.172 0.000 1.464 360 H HN -0.075 nan 8.280 nan 0.000 0.573 361 P HA -0.202 nan 4.420 nan 0.000 0.218 361 P C 0.523 177.896 177.300 0.122 0.000 1.146 361 P CA 1.135 64.143 63.100 -0.154 0.000 0.813 361 P CB 0.117 31.654 31.700 -0.272 0.000 0.778 362 F N -0.708 119.267 119.950 0.042 0.000 2.802 362 F HA 0.038 4.563 4.527 -0.003 0.000 0.300 362 F C 1.804 177.428 175.800 -0.293 0.000 1.168 362 F CA 0.784 58.629 58.000 -0.258 0.000 1.433 362 F CB -1.936 36.601 39.000 -0.772 0.000 1.115 362 F HN 0.057 nan 8.300 nan 0.000 0.582 363 T N -3.480 111.078 114.554 0.006 0.000 3.069 363 T HA 0.139 4.484 4.350 -0.008 0.000 0.252 363 T C 0.681 175.382 174.700 0.001 0.000 1.053 363 T CA -0.302 61.802 62.100 0.007 0.000 0.964 363 T CB -0.062 68.819 68.868 0.022 0.000 1.005 363 T HN -0.023 nan 8.240 nan 0.000 0.532 364 K N 0.675 121.089 120.400 0.024 0.000 2.295 364 K HA 0.317 4.632 4.320 -0.008 0.000 0.270 364 K C 0.808 177.406 176.600 -0.005 0.000 1.011 364 K CA -0.549 55.746 56.287 0.014 0.000 0.953 364 K CB 1.043 33.583 32.500 0.065 0.000 0.956 364 K HN -0.055 nan 8.250 nan 0.000 0.477 365 L N 2.725 123.896 121.223 -0.085 0.000 2.005 365 L HA -0.051 4.284 4.340 -0.008 0.000 0.207 365 L C 0.258 177.076 176.870 -0.087 0.000 1.072 365 L CA 1.564 56.294 54.840 -0.183 0.000 0.744 365 L CB 0.347 42.128 42.059 -0.464 0.000 0.895 365 L HN 0.324 nan 8.230 nan 0.000 0.433 366 V N 1.422 121.304 119.914 -0.054 0.000 2.407 366 V HA 0.388 4.503 4.120 -0.008 0.000 0.278 366 V C -0.024 176.150 176.094 0.133 0.000 1.037 366 V CA -0.435 61.932 62.300 0.112 0.000 0.900 366 V CB 1.077 33.025 31.823 0.209 0.000 0.983 366 V HN 0.122 nan 8.190 nan 0.000 0.459 367 V N 1.157 121.134 119.914 0.105 0.000 2.994 367 V HA 0.749 4.864 4.120 -0.008 0.000 0.318 367 V C -0.717 175.425 176.094 0.080 0.000 1.085 367 V CA -0.805 61.560 62.300 0.107 0.000 0.998 367 V CB 2.199 34.080 31.823 0.097 0.000 1.063 367 V HN 0.743 nan 8.190 nan 0.000 0.447 368 D N 1.497 121.956 120.400 0.097 0.000 2.441 368 D HA 0.397 5.032 4.640 -0.008 0.000 0.231 368 D C 0.331 176.688 176.300 0.095 0.000 1.073 368 D CA -0.268 53.781 54.000 0.081 0.000 0.850 368 D CB 1.211 42.054 40.800 0.073 0.000 1.062 368 D HN 0.618 nan 8.370 nan 0.000 0.524 369 L N 2.555 123.826 121.223 0.080 0.000 2.612 369 L HA 0.116 4.451 4.340 -0.008 0.000 0.230 369 L C 0.632 177.564 176.870 0.103 0.000 1.140 369 L CA 0.084 54.968 54.840 0.074 0.000 0.896 369 L CB -0.184 41.906 42.059 0.051 0.000 1.065 369 L HN 0.302 nan 8.230 nan 0.000 0.447 370 T N 1.136 115.751 114.554 0.102 0.000 2.822 370 T HA -0.075 4.271 4.350 -0.008 0.000 0.288 370 T C 0.511 175.288 174.700 0.128 0.000 0.991 370 T CA 0.200 62.363 62.100 0.105 0.000 1.176 370 T CB 0.088 69.002 68.868 0.078 0.000 0.951 370 T HN 0.325 nan 8.240 nan 0.000 0.526 371 D N 0.459 120.960 120.400 0.169 0.000 2.983 371 D HA -0.151 4.484 4.640 -0.008 0.000 0.225 371 D C -0.178 176.271 176.300 0.248 0.000 1.174 371 D CA 0.767 54.900 54.000 0.222 0.000 0.831 371 D CB -0.715 40.167 40.800 0.137 0.000 1.104 371 D HN 0.405 nan 8.370 nan 0.000 0.421 372 I N 1.003 121.681 120.570 0.180 0.000 2.378 372 I HA 0.163 4.328 4.170 -0.008 0.000 0.291 372 I C 0.608 176.534 176.117 -0.319 0.000 0.992 372 I CA -0.796 60.515 61.300 0.018 0.000 1.154 372 I CB 1.710 39.755 38.000 0.076 0.000 1.315 372 I HN -0.216 nan 8.210 nan 0.000 0.448 373 D N 8.873 128.819 120.400 -0.756 0.000 2.401 373 D HA 0.124 4.759 4.640 -0.008 0.000 0.254 373 D C -1.724 174.261 176.300 -0.525 0.000 1.192 373 D CA -1.665 51.668 54.000 -1.111 0.000 0.885 373 D CB 1.735 41.948 40.800 -0.979 0.000 1.147 373 D HN 0.194 nan 8.370 nan 0.000 0.478 374 P HA -0.110 nan 4.420 nan 0.000 0.218 374 P C 0.608 177.708 177.300 -0.334 0.000 1.148 374 P CA 0.822 63.671 63.100 -0.418 0.000 0.822 374 P CB 0.334 31.702 31.700 -0.554 0.000 0.784 375 D N -1.274 118.964 120.400 -0.270 0.000 2.219 375 D HA -0.075 4.561 4.640 -0.008 0.000 0.205 375 D C 1.904 178.167 176.300 -0.061 0.000 0.970 375 D CA 0.865 54.787 54.000 -0.131 0.000 0.851 375 D CB -0.437 40.330 40.800 -0.055 0.000 0.943 375 D HN 0.039 nan 8.370 nan 0.000 0.488 376 V N 0.953 120.798 119.914 -0.114 0.000 2.488 376 V HA -0.071 4.045 4.120 -0.008 0.000 0.246 376 V C 2.382 178.452 176.094 -0.040 0.000 1.046 376 V CA 1.476 63.762 62.300 -0.023 0.000 1.053 376 V CB -0.372 31.446 31.823 -0.008 0.000 0.679 376 V HN 0.154 nan 8.190 nan 0.000 0.458 377 A N -1.225 121.387 122.820 -0.347 0.000 2.016 377 A HA -0.062 4.253 4.320 -0.008 0.000 0.217 377 A C 1.192 178.565 177.584 -0.353 0.000 1.162 377 A CA 0.151 51.657 52.037 -0.886 0.000 0.662 377 A CB -0.520 17.774 19.000 -1.176 0.000 0.812 377 A HN 0.538 nan 8.150 nan 0.000 0.450 378 Y N 2.187 122.351 120.300 -0.227 0.000 2.895 378 Y HA 0.198 4.743 4.550 -0.009 0.000 0.334 378 Y C 0.736 176.712 175.900 0.126 0.000 1.261 378 Y CA 0.641 58.715 58.100 -0.045 0.000 1.560 378 Y CB 0.259 38.697 38.460 -0.037 0.000 1.253 378 Y HN 0.435 nan 8.280 nan 0.000 0.582 379 S N 1.397 116.815 115.700 -0.469 0.000 2.724 379 S HA 0.283 4.748 4.470 -0.008 0.000 0.278 379 S C 0.151 174.609 174.600 -0.236 0.000 1.190 379 S CA -0.349 57.717 58.200 -0.223 0.000 0.860 379 S CB 0.943 64.288 63.200 0.242 0.000 1.206 379 S HN 0.447 nan 8.310 nan 0.000 0.507 380 S N 0.205 115.852 115.700 -0.088 0.000 2.515 380 S HA 0.021 4.486 4.470 -0.008 0.000 0.231 380 S C 1.763 176.457 174.600 0.156 0.000 0.987 380 S CA 0.819 59.008 58.200 -0.019 0.000 0.936 380 S CB -0.564 62.590 63.200 -0.075 0.000 0.766 380 S HN 0.528 nan 8.310 nan 0.000 0.528 381 V N 3.270 123.272 119.914 0.146 0.000 2.233 381 V HA -0.141 3.974 4.120 -0.008 0.000 0.247 381 V C -0.434 175.757 176.094 0.161 0.000 1.050 381 V CA 1.813 64.191 62.300 0.131 0.000 1.010 381 V CB -1.664 30.228 31.823 0.114 0.000 0.637 381 V HN 0.357 nan 8.190 nan 0.000 0.444 382 P HA -0.170 nan 4.420 nan 0.000 0.218 382 P C 1.274 178.636 177.300 0.103 0.000 1.148 382 P CA 1.716 64.907 63.100 0.151 0.000 0.822 382 P CB -0.128 31.646 31.700 0.123 0.000 0.784 383 Y N 0.877 121.221 120.300 0.074 0.000 2.089 383 Y HA -0.141 4.403 4.550 -0.009 0.000 0.282 383 Y C 2.697 178.694 175.900 0.163 0.000 1.139 383 Y CA 1.483 59.644 58.100 0.100 0.000 1.123 383 Y CB -0.970 37.517 38.460 0.046 0.000 0.980 383 Y HN -0.051 nan 8.280 nan 0.000 0.493 384 E N -0.205 120.174 120.200 0.299 0.000 2.166 384 E HA -0.067 4.278 4.350 -0.008 0.000 0.192 384 E C 1.994 178.757 176.600 0.272 0.000 0.967 384 E CA 0.400 56.955 56.400 0.258 0.000 0.840 384 E CB -0.159 29.610 29.700 0.115 0.000 0.795 384 E HN 0.383 nan 8.360 nan 0.000 0.470 385 K N 0.744 121.246 120.400 0.170 0.000 2.097 385 K HA -0.073 4.242 4.320 -0.008 0.000 0.205 385 K C 2.087 178.807 176.600 0.200 0.000 1.050 385 K CA 1.248 57.628 56.287 0.154 0.000 0.938 385 K CB -0.206 32.316 32.500 0.037 0.000 0.718 385 K HN 0.116 nan 8.250 nan 0.000 0.442 386 G N 0.622 109.536 108.800 0.191 0.000 2.421 386 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.216 386 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.216 386 G C 1.315 176.365 174.900 0.250 0.000 1.171 386 G CA 0.638 45.881 45.100 0.238 0.000 0.775 386 G HN 0.390 nan 8.290 nan 0.000 0.543 387 F N 2.485 122.555 119.950 0.199 0.000 2.134 387 F HA 0.060 4.582 4.527 -0.009 0.000 0.299 387 F C 2.771 178.731 175.800 0.267 0.000 1.097 387 F CA 1.404 59.538 58.000 0.223 0.000 1.264 387 F CB -0.292 38.832 39.000 0.206 0.000 1.001 387 F HN 0.227 nan 8.300 nan 0.000 0.479 388 A N 0.554 123.585 122.820 0.351 0.000 1.908 388 A HA -0.191 4.124 4.320 -0.008 0.000 0.218 388 A C 2.126 179.815 177.584 0.175 0.000 1.181 388 A CA 1.782 54.080 52.037 0.435 0.000 0.627 388 A CB -1.337 18.116 19.000 0.756 0.000 0.818 388 A HN 0.521 nan 8.150 nan 0.000 0.445 389 L N -0.067 121.135 121.223 -0.035 0.000 2.012 389 L HA -0.154 4.181 4.340 -0.008 0.000 0.210 389 L C 2.310 178.911 176.870 -0.449 0.000 1.073 389 L CA 1.873 56.312 54.840 -0.669 0.000 0.748 389 L CB -0.587 41.136 42.059 -0.560 0.000 0.891 389 L HN 0.425 nan 8.230 nan 0.000 0.431 390 L N -1.970 119.064 121.223 -0.315 0.000 2.083 390 L HA -0.214 4.121 4.340 -0.008 0.000 0.209 390 L C 2.464 178.953 176.870 -0.637 0.000 1.083 390 L CA 1.176 55.731 54.840 -0.474 0.000 0.752 390 L CB -0.722 41.070 42.059 -0.445 0.000 0.899 390 L HN 0.275 nan 8.230 nan 0.000 0.433 391 F N -0.006 119.545 119.950 -0.664 0.000 2.146 391 F HA -0.258 4.264 4.527 -0.009 0.000 0.298 391 F C 2.589 178.132 175.800 -0.427 0.000 1.096 391 F CA 1.148 58.820 58.000 -0.547 0.000 1.275 391 F CB -0.618 37.977 39.000 -0.676 0.000 1.008 391 F HN 0.039 nan 8.300 nan 0.000 0.480 392 Y N 0.607 120.614 120.300 -0.488 0.000 2.128 392 Y HA -0.231 4.314 4.550 -0.008 0.000 0.284 392 Y C 2.088 177.629 175.900 -0.598 0.000 1.154 392 Y CA 1.937 59.725 58.100 -0.520 0.000 1.149 392 Y CB -0.862 37.348 38.460 -0.416 0.000 0.976 392 Y HN 0.099 nan 8.280 nan 0.000 0.505 393 L N 0.400 121.086 121.223 -0.896 0.000 2.012 393 L HA -0.248 4.087 4.340 -0.008 0.000 0.210 393 L C 2.652 178.940 176.870 -0.969 0.000 1.073 393 L CA 2.039 56.291 54.840 -0.980 0.000 0.748 393 L CB -0.844 40.755 42.059 -0.766 0.000 0.891 393 L HN 0.340 nan 8.230 nan 0.000 0.431 394 E N 0.261 119.768 120.200 -1.154 0.000 2.086 394 E HA -0.322 4.023 4.350 -0.008 0.000 0.200 394 E C 2.122 178.456 176.600 -0.444 0.000 1.012 394 E CA 1.907 57.885 56.400 -0.703 0.000 0.812 394 E CB -0.053 29.430 29.700 -0.361 0.000 0.743 394 E HN 0.576 nan 8.360 nan 0.000 0.453 395 Q N -0.224 119.241 119.800 -0.557 0.000 2.172 395 Q HA -0.110 4.225 4.340 -0.008 0.000 0.200 395 Q C 2.300 178.058 176.000 -0.404 0.000 0.964 395 Q CA 0.796 56.329 55.803 -0.450 0.000 0.855 395 Q CB -0.006 28.420 28.738 -0.520 0.000 0.918 395 Q HN 0.268 nan 8.270 nan 0.000 0.444 396 L N 0.184 121.075 121.223 -0.554 0.000 2.093 396 L HA -0.100 4.235 4.340 -0.008 0.000 0.208 396 L C 1.612 178.244 176.870 -0.397 0.000 1.085 396 L CA 1.592 56.124 54.840 -0.514 0.000 0.755 396 L CB 0.039 41.646 42.059 -0.753 0.000 0.904 396 L HN 0.163 nan 8.230 nan 0.000 0.435 397 L N -1.419 119.550 121.223 -0.424 0.000 2.607 397 L HA 0.335 4.671 4.340 -0.008 0.000 0.228 397 L C 1.193 177.957 176.870 -0.176 0.000 1.123 397 L CA 0.560 55.165 54.840 -0.391 0.000 0.890 397 L CB -0.010 41.637 42.059 -0.688 0.000 1.103 397 L HN 0.453 nan 8.230 nan 0.000 0.468 398 G N -1.101 107.623 108.800 -0.126 0.000 2.205 398 G HA2 0.081 4.036 3.960 -0.008 0.000 0.180 398 G HA3 0.081 4.036 3.960 -0.008 0.000 0.180 398 G C 0.467 175.379 174.900 0.019 0.000 1.004 398 G CA -0.350 44.730 45.100 -0.032 0.000 0.670 398 G HN 0.726 nan 8.290 nan 0.000 0.496 399 G N -0.646 108.164 108.800 0.016 0.000 2.498 399 G HA2 0.352 4.307 3.960 -0.008 0.000 0.651 399 G HA3 0.352 4.307 3.960 -0.008 0.000 0.651 399 G C -1.148 173.872 174.900 0.200 0.000 1.284 399 G CA 0.287 45.430 45.100 0.072 0.000 0.950 399 G HN 0.568 nan 8.290 nan 0.000 0.511 400 P HA -0.027 nan 4.420 nan 0.000 0.216 400 P C 1.358 178.828 177.300 0.284 0.000 1.153 400 P CA 1.772 65.097 63.100 0.375 0.000 0.848 400 P CB 0.071 32.028 31.700 0.428 0.000 0.787 401 E N -0.207 120.111 120.200 0.196 0.000 2.058 401 E HA -0.154 4.191 4.350 -0.008 0.000 0.194 401 E C 2.231 178.947 176.600 0.193 0.000 0.997 401 E CA 1.028 57.516 56.400 0.147 0.000 0.801 401 E CB -0.510 29.257 29.700 0.112 0.000 0.746 401 E HN 0.242 nan 8.360 nan 0.000 0.450 402 I N 0.065 120.780 120.570 0.241 0.000 2.179 402 I HA -0.255 3.911 4.170 -0.008 0.000 0.242 402 I C 2.226 178.610 176.117 0.446 0.000 1.088 402 I CA 0.916 62.407 61.300 0.318 0.000 1.357 402 I CB -0.151 38.035 38.000 0.310 0.000 1.051 402 I HN 0.063 nan 8.210 nan 0.000 0.409 403 F N 0.985 121.127 119.950 0.321 0.000 2.234 403 F HA -0.138 4.384 4.527 -0.008 0.000 0.299 403 F C 2.185 178.208 175.800 0.371 0.000 1.087 403 F CA 1.362 59.598 58.000 0.394 0.000 1.340 403 F CB -0.145 39.026 39.000 0.286 0.000 1.031 403 F HN -0.092 nan 8.300 nan 0.000 0.500 404 L N -0.720 120.719 121.223 0.359 0.000 2.131 404 L HA -0.168 4.167 4.340 -0.008 0.000 0.210 404 L C 2.711 179.605 176.870 0.041 0.000 1.092 404 L CA 1.215 56.156 54.840 0.168 0.000 0.759 404 L CB -1.389 40.689 42.059 0.032 0.000 0.903 404 L HN 0.276 nan 8.230 nan 0.000 0.435 405 G N -0.207 108.636 108.800 0.072 0.000 2.422 405 G HA2 -0.339 3.616 3.960 -0.008 0.000 0.218 405 G HA3 -0.339 3.616 3.960 -0.008 0.000 0.218 405 G C 1.447 176.204 174.900 -0.238 0.000 1.146 405 G CA 0.667 45.787 45.100 0.032 0.000 0.769 405 G HN 0.346 nan 8.290 nan 0.000 0.547 406 F N 1.013 120.586 119.950 -0.628 0.000 2.075 406 F HA 0.023 4.545 4.527 -0.008 0.000 0.297 406 F C 2.271 177.738 175.800 -0.555 0.000 1.113 406 F CA 1.229 58.495 58.000 -1.224 0.000 1.218 406 F CB -0.519 37.797 39.000 -1.141 0.000 0.984 406 F HN 0.094 nan 8.300 nan 0.000 0.472 407 L N 1.261 122.147 121.223 -0.562 0.000 2.013 407 L HA -0.249 4.086 4.340 -0.008 0.000 0.212 407 L C 2.568 179.311 176.870 -0.211 0.000 1.073 407 L CA 2.270 56.913 54.840 -0.328 0.000 0.753 407 L CB -1.012 41.080 42.059 0.055 0.000 0.890 407 L HN 0.278 nan 8.230 nan 0.000 0.432 408 K N -1.095 119.195 120.400 -0.183 0.000 2.057 408 K HA -0.159 4.156 4.320 -0.008 0.000 0.207 408 K C 1.959 178.464 176.600 -0.160 0.000 1.049 408 K CA 1.251 57.454 56.287 -0.139 0.000 0.931 408 K CB -0.194 32.246 32.500 -0.100 0.000 0.714 408 K HN 0.441 nan 8.250 nan 0.000 0.440 409 A N 0.402 123.100 122.820 -0.203 0.000 1.930 409 A HA -0.190 4.125 4.320 -0.008 0.000 0.217 409 A C 2.025 179.473 177.584 -0.227 0.000 1.175 409 A CA 1.353 53.328 52.037 -0.104 0.000 0.627 409 A CB -0.818 18.211 19.000 0.049 0.000 0.815 409 A HN 0.600 nan 8.150 nan 0.000 0.443 410 Y N 0.726 120.744 120.300 -0.469 0.000 2.145 410 Y HA -0.178 4.367 4.550 -0.008 0.000 0.286 410 Y C 2.219 177.888 175.900 -0.386 0.000 1.145 410 Y CA 1.954 59.710 58.100 -0.574 0.000 1.148 410 Y CB -0.491 37.554 38.460 -0.692 0.000 0.981 410 Y HN 0.050 nan 8.280 nan 0.000 0.507 411 V N 1.048 120.734 119.914 -0.380 0.000 2.295 411 V HA -0.277 3.839 4.120 -0.008 0.000 0.246 411 V C 2.537 178.442 176.094 -0.315 0.000 1.049 411 V CA 2.281 64.383 62.300 -0.329 0.000 1.024 411 V CB -0.757 31.029 31.823 -0.061 0.000 0.648 411 V HN 0.442 nan 8.190 nan 0.000 0.447 412 E N 0.806 120.849 120.200 -0.262 0.000 2.049 412 E HA -0.308 4.038 4.350 -0.008 0.000 0.198 412 E C 2.254 178.633 176.600 -0.367 0.000 1.007 412 E CA 2.155 58.411 56.400 -0.239 0.000 0.809 412 E CB -0.159 29.442 29.700 -0.166 0.000 0.749 412 E HN 0.536 nan 8.360 nan 0.000 0.450 413 K N -0.275 119.769 120.400 -0.594 0.000 2.063 413 K HA -0.132 4.183 4.320 -0.008 0.000 0.208 413 K C 1.520 177.591 176.600 -0.881 0.000 1.048 413 K CA 1.496 57.244 56.287 -0.899 0.000 0.928 413 K CB -0.440 31.067 32.500 -1.656 0.000 0.713 413 K HN 0.088 nan 8.250 nan 0.000 0.442 414 F N 0.793 120.434 119.950 -0.515 0.000 2.647 414 F HA 0.383 4.906 4.527 -0.007 0.000 0.300 414 F C 0.181 175.758 175.800 -0.371 0.000 1.106 414 F CA -0.508 57.234 58.000 -0.429 0.000 1.313 414 F CB -0.009 38.675 39.000 -0.527 0.000 1.007 414 F HN -0.241 nan 8.300 nan 0.000 0.536 415 S N -0.009 115.530 115.700 -0.267 0.000 2.552 415 S HA 0.018 4.483 4.470 -0.008 0.000 0.289 415 S C 0.082 174.462 174.600 -0.367 0.000 1.304 415 S CA 0.230 58.154 58.200 -0.459 0.000 1.063 415 S CB -0.270 62.544 63.200 -0.643 0.000 0.848 415 S HN 0.530 nan 8.310 nan 0.000 0.499 416 Y N -0.776 119.480 120.300 -0.074 0.000 4.798 416 Y HA -0.269 4.276 4.550 -0.008 0.000 0.237 416 Y C 0.425 176.300 175.900 -0.041 0.000 1.017 416 Y CA 0.650 58.710 58.100 -0.066 0.000 2.010 416 Y CB -1.914 36.489 38.460 -0.095 0.000 1.582 416 Y HN 0.468 nan 8.280 nan 0.000 0.621 417 K N 0.121 120.537 120.400 0.025 0.000 2.350 417 K HA 0.782 5.097 4.320 -0.008 0.000 0.241 417 K C -0.326 176.252 176.600 -0.036 0.000 0.994 417 K CA -0.901 55.400 56.287 0.024 0.000 0.839 417 K CB 2.061 34.604 32.500 0.072 0.000 1.244 417 K HN -0.099 nan 8.250 nan 0.000 0.443 418 S N 1.590 117.258 115.700 -0.054 0.000 2.473 418 S HA 0.571 5.036 4.470 -0.008 0.000 0.307 418 S C -0.384 174.120 174.600 -0.160 0.000 1.094 418 S CA -0.861 57.277 58.200 -0.103 0.000 1.070 418 S CB 0.488 63.639 63.200 -0.082 0.000 1.019 418 S HN 0.571 nan 8.310 nan 0.000 0.480 419 I N -0.135 120.294 120.570 -0.233 0.000 3.042 419 I HA 0.811 4.977 4.170 -0.008 0.000 0.310 419 I C -0.130 175.795 176.117 -0.321 0.000 1.117 419 I CA -0.910 60.196 61.300 -0.323 0.000 1.003 419 I CB 2.231 39.883 38.000 -0.581 0.000 1.228 419 I HN 0.578 nan 8.210 nan 0.000 0.443 420 T N -1.067 113.274 114.554 -0.356 0.000 2.937 420 T HA 0.340 4.686 4.350 -0.008 0.000 0.283 420 T C 0.877 175.424 174.700 -0.255 0.000 1.012 420 T CA -0.122 61.633 62.100 -0.576 0.000 0.997 420 T CB 1.438 69.986 68.868 -0.533 0.000 1.136 420 T HN 0.696 nan 8.240 nan 0.000 0.551 421 T N 0.948 115.428 114.554 -0.122 0.000 2.720 421 T HA -0.121 4.224 4.350 -0.008 0.000 0.268 421 T C 1.450 176.388 174.700 0.397 0.000 1.037 421 T CA 1.653 63.976 62.100 0.372 0.000 1.144 421 T CB -0.570 68.718 68.868 0.700 0.000 0.864 421 T HN 0.650 nan 8.240 nan 0.000 0.444 422 D N 1.112 121.649 120.400 0.229 0.000 2.144 422 D HA -0.093 4.542 4.640 -0.008 0.000 0.199 422 D C 1.932 178.323 176.300 0.152 0.000 0.984 422 D CA 0.906 55.014 54.000 0.180 0.000 0.834 422 D CB -0.314 40.556 40.800 0.117 0.000 0.955 422 D HN 0.348 nan 8.370 nan 0.000 0.465 423 D N -0.035 120.414 120.400 0.081 0.000 2.104 423 D HA -0.163 4.473 4.640 -0.008 0.000 0.194 423 D C 1.866 178.286 176.300 0.198 0.000 0.994 423 D CA 0.645 54.669 54.000 0.040 0.000 0.830 423 D CB -0.523 40.117 40.800 -0.268 0.000 0.959 423 D HN 0.355 nan 8.370 nan 0.000 0.452 424 W N 2.305 123.630 121.300 0.042 0.000 2.335 424 W HA -0.188 4.468 4.660 -0.008 0.000 0.311 424 W C 2.365 179.100 176.519 0.360 0.000 1.213 424 W CA 1.855 59.354 57.345 0.257 0.000 1.274 424 W CB -0.139 29.420 29.460 0.165 0.000 1.148 424 W HN -0.145 nan 8.180 nan 0.000 0.498 425 K N 0.078 120.641 120.400 0.272 0.000 2.057 425 K HA -0.200 4.115 4.320 -0.008 0.000 0.206 425 K C 1.674 178.257 176.600 -0.029 0.000 1.050 425 K CA 1.948 58.170 56.287 -0.108 0.000 0.935 425 K CB -0.481 32.000 32.500 -0.032 0.000 0.715 425 K HN 0.010 nan 8.250 nan 0.000 0.439 426 D N 0.284 120.734 120.400 0.084 0.000 2.116 426 D HA -0.196 4.439 4.640 -0.008 0.000 0.193 426 D C 1.601 178.038 176.300 0.228 0.000 0.998 426 D CA 1.074 55.149 54.000 0.125 0.000 0.836 426 D CB -0.297 40.600 40.800 0.162 0.000 0.951 426 D HN 0.207 nan 8.370 nan 0.000 0.449 427 F N 0.824 120.893 119.950 0.199 0.000 2.186 427 F HA -0.068 4.454 4.527 -0.009 0.000 0.299 427 F C 2.074 178.009 175.800 0.224 0.000 1.090 427 F CA 0.452 58.606 58.000 0.257 0.000 1.307 427 F CB -0.285 38.990 39.000 0.457 0.000 1.019 427 F HN -0.109 nan 8.300 nan 0.000 0.489 428 L N -0.401 120.805 121.223 -0.027 0.000 2.012 428 L HA -0.265 4.070 4.340 -0.008 0.000 0.210 428 L C 2.081 178.863 176.870 -0.148 0.000 1.073 428 L CA 2.008 56.662 54.840 -0.311 0.000 0.748 428 L CB -1.220 40.426 42.059 -0.687 0.000 0.891 428 L HN 0.176 nan 8.230 nan 0.000 0.431 429 Y N -0.966 119.235 120.300 -0.164 0.000 2.224 429 Y HA -0.235 4.310 4.550 -0.008 0.000 0.289 429 Y C 3.043 178.890 175.900 -0.089 0.000 1.146 429 Y CA 1.813 59.862 58.100 -0.085 0.000 1.182 429 Y CB -0.774 37.633 38.460 -0.088 0.000 0.983 429 Y HN 0.360 nan 8.280 nan 0.000 0.524 430 S N -0.903 114.799 115.700 0.002 0.000 2.348 430 S HA -0.288 4.177 4.470 -0.008 0.000 0.221 430 S C 2.045 176.498 174.600 -0.245 0.000 1.033 430 S CA 1.421 59.563 58.200 -0.096 0.000 1.010 430 S CB -0.815 62.345 63.200 -0.066 0.000 0.891 430 S HN 0.537 nan 8.310 nan 0.000 0.442 431 Y N 0.672 120.603 120.300 -0.615 0.000 2.128 431 Y HA 0.008 4.553 4.550 -0.008 0.000 0.284 431 Y C 0.809 176.363 175.900 -0.577 0.000 1.154 431 Y CA 1.651 59.334 58.100 -0.695 0.000 1.149 431 Y CB -0.231 37.688 38.460 -0.901 0.000 0.976 431 Y HN 0.332 nan 8.280 nan 0.000 0.505 432 F N 2.092 121.933 119.950 -0.181 0.000 2.974 432 F HA 0.200 4.722 4.527 -0.008 0.000 0.292 432 F C 1.681 177.352 175.800 -0.214 0.000 1.209 432 F CA -0.644 57.230 58.000 -0.210 0.000 1.366 432 F CB -0.271 38.603 39.000 -0.208 0.000 1.033 432 F HN 0.030 nan 8.300 nan 0.000 0.516 433 K N -0.370 119.980 120.400 -0.084 0.000 2.152 433 K HA -0.189 4.126 4.320 -0.008 0.000 0.206 433 K C 0.331 176.913 176.600 -0.030 0.000 1.048 433 K CA 1.828 58.086 56.287 -0.047 0.000 0.933 433 K CB -0.199 32.263 32.500 -0.063 0.000 0.721 433 K HN 0.182 nan 8.250 nan 0.000 0.447 434 D N 1.086 121.462 120.400 -0.040 0.000 2.336 434 D HA 0.048 4.683 4.640 -0.008 0.000 0.229 434 D C 0.326 176.616 176.300 -0.018 0.000 1.061 434 D CA 0.499 54.483 54.000 -0.027 0.000 0.875 434 D CB 0.314 41.092 40.800 -0.038 0.000 0.904 434 D HN 0.352 nan 8.370 nan 0.000 0.525 435 K N -0.129 120.261 120.400 -0.018 0.000 2.706 435 K HA 0.161 4.476 4.320 -0.008 0.000 0.203 435 K C 1.125 177.657 176.600 -0.114 0.000 1.102 435 K CA -0.040 56.210 56.287 -0.062 0.000 1.058 435 K CB 1.552 34.005 32.500 -0.079 0.000 0.779 435 K HN -0.150 nan 8.250 nan 0.000 0.483 436 V N 2.366 122.236 119.914 -0.073 0.000 2.407 436 V HA -0.295 3.821 4.120 -0.008 0.000 0.248 436 V C 2.106 178.201 176.094 0.001 0.000 1.055 436 V CA 2.362 64.627 62.300 -0.058 0.000 1.049 436 V CB -0.370 31.498 31.823 0.076 0.000 0.662 436 V HN 0.518 nan 8.190 nan 0.000 0.455 437 D N 0.139 120.538 120.400 -0.001 0.000 2.123 437 D HA -0.170 4.465 4.640 -0.008 0.000 0.196 437 D C 2.034 178.326 176.300 -0.013 0.000 0.992 437 D CA 1.563 55.570 54.000 0.011 0.000 0.833 437 D CB -0.605 40.194 40.800 -0.002 0.000 0.954 437 D HN 0.396 nan 8.370 nan 0.000 0.455 438 V N 1.061 120.933 119.914 -0.070 0.000 2.407 438 V HA -0.148 3.968 4.120 -0.008 0.000 0.245 438 V C 2.849 178.859 176.094 -0.141 0.000 1.041 438 V CA 0.801 63.029 62.300 -0.120 0.000 1.040 438 V CB -0.510 31.207 31.823 -0.177 0.000 0.671 438 V HN 0.152 nan 8.190 nan 0.000 0.455 439 L N 0.267 121.390 121.223 -0.168 0.000 2.079 439 L HA -0.229 4.106 4.340 -0.008 0.000 0.210 439 L C 2.141 179.137 176.870 0.210 0.000 1.081 439 L CA 2.006 56.779 54.840 -0.112 0.000 0.752 439 L CB -0.795 40.954 42.059 -0.517 0.000 0.896 439 L HN 0.459 nan 8.230 nan 0.000 0.433 440 N N -0.692 118.139 118.700 0.219 0.000 2.453 440 N HA -0.175 4.561 4.740 -0.008 0.000 0.183 440 N C 1.638 177.249 175.510 0.169 0.000 1.041 440 N CA 0.392 53.624 53.050 0.303 0.000 0.900 440 N CB 0.024 38.654 38.487 0.238 0.000 0.961 440 N HN 0.447 nan 8.380 nan 0.000 0.443 441 Q N 0.295 120.133 119.800 0.062 0.000 2.369 441 Q HA 0.027 4.363 4.340 -0.008 0.000 0.206 441 Q C 0.033 176.029 176.000 -0.008 0.000 0.963 441 Q CA 0.317 56.133 55.803 0.022 0.000 0.894 441 Q CB 0.381 29.112 28.738 -0.012 0.000 0.965 441 Q HN 0.145 nan 8.270 nan 0.000 0.475 442 V N 2.280 122.123 119.914 -0.119 0.000 2.637 442 V HA -0.047 4.068 4.120 -0.008 0.000 0.296 442 V C 0.236 176.147 176.094 -0.305 0.000 1.046 442 V CA -0.096 62.003 62.300 -0.335 0.000 1.066 442 V CB 0.976 32.163 31.823 -1.061 0.000 0.968 442 V HN 0.123 nan 8.190 nan 0.000 0.483 443 D N 3.856 124.216 120.400 -0.067 0.000 2.508 443 D HA 0.082 4.718 4.640 -0.008 0.000 0.224 443 D C 0.702 177.087 176.300 0.142 0.000 1.171 443 D CA -0.124 53.910 54.000 0.057 0.000 1.006 443 D CB 0.072 40.907 40.800 0.057 0.000 1.073 443 D HN 0.575 nan 8.370 nan 0.000 0.513 444 W N 2.136 123.598 121.300 0.271 0.000 2.338 444 W HA -0.187 4.468 4.660 -0.010 0.000 0.304 444 W C 2.268 178.918 176.519 0.218 0.000 1.212 444 W CA 0.725 58.223 57.345 0.255 0.000 1.264 444 W CB -0.320 29.282 29.460 0.237 0.000 1.142 444 W HN 0.358 nan 8.180 nan 0.000 0.512 445 N N 0.392 119.361 118.700 0.448 0.000 2.120 445 N HA -0.183 4.552 4.740 -0.008 0.000 0.188 445 N C 1.706 177.371 175.510 0.259 0.000 1.024 445 N CA 2.260 55.550 53.050 0.399 0.000 0.852 445 N CB -0.526 38.141 38.487 0.299 0.000 1.003 445 N HN 0.048 nan 8.380 nan 0.000 0.424 446 A N -0.384 122.525 122.820 0.148 0.000 1.855 446 A HA -0.086 4.229 4.320 -0.008 0.000 0.215 446 A C 2.073 179.627 177.584 -0.050 0.000 1.191 446 A CA 1.297 53.336 52.037 0.003 0.000 0.613 446 A CB -1.411 17.523 19.000 -0.110 0.000 0.829 446 A HN 0.571 nan 8.150 nan 0.000 0.442 447 W N 0.127 121.376 121.300 -0.085 0.000 2.318 447 W HA -0.163 4.492 4.660 -0.007 0.000 0.313 447 W C 2.153 178.526 176.519 -0.244 0.000 1.221 447 W CA 1.644 58.894 57.345 -0.159 0.000 1.266 447 W CB -0.299 29.061 29.460 -0.167 0.000 1.150 447 W HN 0.239 nan 8.180 nan 0.000 0.496 448 L N -2.488 118.707 121.223 -0.048 0.000 2.209 448 L HA -0.082 4.254 4.340 -0.008 0.000 0.207 448 L C 1.237 177.757 176.870 -0.582 0.000 1.094 448 L CA 0.916 55.449 54.840 -0.512 0.000 0.790 448 L CB -0.521 41.011 42.059 -0.878 0.000 0.932 448 L HN 0.042 nan 8.230 nan 0.000 0.447 449 Y N -1.612 118.738 120.300 0.084 0.000 2.471 449 Y HA 0.267 4.813 4.550 -0.008 0.000 0.249 449 Y C 1.012 176.924 175.900 0.021 0.000 1.116 449 Y CA -0.721 57.414 58.100 0.058 0.000 1.240 449 Y CB 0.278 38.789 38.460 0.085 0.000 1.251 449 Y HN -0.136 nan 8.280 nan 0.000 0.527 450 S N 3.678 119.434 115.700 0.094 0.000 2.554 450 S HA 0.369 4.834 4.470 -0.008 0.000 0.278 450 S C -2.451 172.136 174.600 -0.021 0.000 1.242 450 S CA -1.274 56.943 58.200 0.028 0.000 1.051 450 S CB 1.154 64.347 63.200 -0.011 0.000 0.986 450 S HN -0.045 nan 8.310 nan 0.000 0.502 451 P HA 0.458 nan 4.420 nan 0.000 0.274 451 P C 0.470 177.732 177.300 -0.064 0.000 1.256 451 P CA 0.205 63.286 63.100 -0.031 0.000 0.795 451 P CB 0.173 31.861 31.700 -0.020 0.000 1.038 452 G N -0.684 108.079 108.800 -0.062 0.000 2.660 452 G HA2 -0.147 3.808 3.960 -0.008 0.000 0.247 452 G HA3 -0.147 3.808 3.960 -0.008 0.000 0.247 452 G C -0.833 173.973 174.900 -0.156 0.000 1.328 452 G CA -0.712 44.336 45.100 -0.087 0.000 0.884 452 G HN 0.557 nan 8.290 nan 0.000 0.531 453 L N 1.574 122.690 121.223 -0.180 0.000 2.483 453 L HA 0.273 4.608 4.340 -0.008 0.000 0.276 453 L C -1.301 175.390 176.870 -0.299 0.000 1.213 453 L CA -1.240 53.438 54.840 -0.269 0.000 0.843 453 L CB 0.173 42.111 42.059 -0.202 0.000 1.107 453 L HN 0.410 nan 8.230 nan 0.000 0.487 454 P HA 0.004 nan 4.420 nan 0.000 0.269 454 P C -1.974 174.971 177.300 -0.591 0.000 1.211 454 P CA -0.827 61.813 63.100 -0.766 0.000 0.781 454 P CB -0.096 31.005 31.700 -0.999 0.000 0.877 455 P HA 0.110 nan 4.420 nan 0.000 0.237 455 P C 0.101 177.212 177.300 -0.314 0.000 1.178 455 P CA 1.045 63.878 63.100 -0.446 0.000 0.766 455 P CB 0.411 31.853 31.700 -0.431 0.000 0.876 456 I N -1.204 119.149 120.570 -0.361 0.000 2.680 456 I HA 0.306 4.471 4.170 -0.008 0.000 0.291 456 I C -0.921 175.119 176.117 -0.128 0.000 1.244 456 I CA -0.957 60.208 61.300 -0.225 0.000 1.042 456 I CB 2.663 40.468 38.000 -0.326 0.000 1.277 456 I HN -0.394 nan 8.210 nan 0.000 0.423 457 K N 8.083 128.380 120.400 -0.171 0.000 2.211 457 K HA 0.613 4.928 4.320 -0.008 0.000 0.275 457 K C -2.468 173.980 176.600 -0.254 0.000 1.024 457 K CA -1.527 54.521 56.287 -0.399 0.000 0.887 457 K CB 1.149 33.281 32.500 -0.614 0.000 1.084 457 K HN 0.266 nan 8.250 nan 0.000 0.463 458 P HA 0.039 nan 4.420 nan 0.000 0.272 458 P C -1.135 175.883 177.300 -0.470 0.000 1.254 458 P CA -0.380 62.514 63.100 -0.342 0.000 0.795 458 P CB 0.449 31.890 31.700 -0.433 0.000 1.022 459 N N 0.578 118.990 118.700 -0.481 0.000 2.455 459 N HA 0.225 4.961 4.740 -0.008 0.000 0.280 459 N C -0.944 174.394 175.510 -0.287 0.000 1.055 459 N CA 0.030 52.918 53.050 -0.269 0.000 0.961 459 N CB 0.166 38.562 38.487 -0.151 0.000 1.121 459 N HN 0.351 nan 8.380 nan 0.000 0.476 460 Y N -0.419 119.972 120.300 0.152 0.000 2.350 460 Y HA 0.170 4.715 4.550 -0.008 0.000 0.338 460 Y C 0.363 176.451 175.900 0.313 0.000 0.961 460 Y CA -1.174 57.116 58.100 0.316 0.000 1.100 460 Y CB 1.258 39.827 38.460 0.182 0.000 1.179 460 Y HN 0.442 nan 8.280 nan 0.000 0.454 461 D N 2.605 123.365 120.400 0.600 0.000 2.488 461 D HA 0.015 4.650 4.640 -0.008 0.000 0.238 461 D C 0.576 177.045 176.300 0.282 0.000 1.138 461 D CA 0.449 54.605 54.000 0.260 0.000 0.873 461 D CB 0.781 41.585 40.800 0.008 0.000 1.183 461 D HN 0.435 nan 8.370 nan 0.000 0.458 462 M N 2.324 122.039 119.600 0.193 0.000 2.371 462 M HA 0.010 4.485 4.480 -0.008 0.000 0.246 462 M C 1.685 178.088 176.300 0.172 0.000 1.103 462 M CA 0.234 55.643 55.300 0.181 0.000 1.010 462 M CB -0.497 32.185 32.600 0.137 0.000 1.457 462 M HN 0.432 nan 8.290 nan 0.000 0.486 463 T N 1.818 116.461 114.554 0.148 0.000 2.624 463 T HA -0.160 4.185 4.350 -0.008 0.000 0.268 463 T C 1.909 176.684 174.700 0.124 0.000 1.041 463 T CA 1.487 63.656 62.100 0.114 0.000 1.159 463 T CB -0.336 68.583 68.868 0.086 0.000 0.863 463 T HN 0.354 nan 8.240 nan 0.000 0.434 464 L N 0.480 121.800 121.223 0.161 0.000 2.313 464 L HA 0.011 4.346 4.340 -0.008 0.000 0.214 464 L C 2.722 179.745 176.870 0.257 0.000 1.119 464 L CA 0.827 55.729 54.840 0.103 0.000 0.809 464 L CB -0.639 41.357 42.059 -0.105 0.000 0.933 464 L HN 0.283 nan 8.230 nan 0.000 0.449 465 T N -1.045 113.735 114.554 0.376 0.000 2.978 465 T HA -0.065 4.280 4.350 -0.008 0.000 0.262 465 T C 1.566 176.403 174.700 0.228 0.000 1.063 465 T CA 0.974 63.292 62.100 0.364 0.000 1.140 465 T CB -0.251 68.769 68.868 0.252 0.000 0.886 465 T HN 0.382 nan 8.240 nan 0.000 0.470 466 N N 1.622 120.426 118.700 0.173 0.000 2.061 466 N HA -0.132 4.603 4.740 -0.008 0.000 0.193 466 N C 2.158 177.748 175.510 0.133 0.000 1.030 466 N CA 1.190 54.320 53.050 0.134 0.000 0.856 466 N CB -0.212 38.337 38.487 0.104 0.000 1.023 466 N HN 0.357 nan 8.380 nan 0.000 0.424 467 A N 0.419 123.314 122.820 0.124 0.000 1.972 467 A HA -0.136 4.179 4.320 -0.008 0.000 0.219 467 A C 2.375 180.048 177.584 0.148 0.000 1.169 467 A CA 1.014 53.116 52.037 0.109 0.000 0.635 467 A CB -0.815 18.227 19.000 0.070 0.000 0.810 467 A HN 0.492 nan 8.150 nan 0.000 0.446 468 C N -0.670 118.751 119.300 0.201 0.000 2.453 468 C HA -0.036 4.419 4.460 -0.008 0.000 0.277 468 C C 2.510 177.683 174.990 0.305 0.000 1.262 468 C CA 0.826 60.013 59.018 0.282 0.000 1.718 468 C CB -1.318 26.611 27.740 0.314 0.000 2.031 468 C HN 0.629 nan 8.230 nan 0.000 0.480 469 I N 1.606 122.310 120.570 0.224 0.000 2.226 469 I HA -0.204 3.961 4.170 -0.008 0.000 0.245 469 I C 2.801 179.043 176.117 0.208 0.000 1.100 469 I CA 1.568 62.983 61.300 0.192 0.000 1.374 469 I CB -0.621 37.463 38.000 0.139 0.000 1.057 469 I HN 0.296 nan 8.210 nan 0.000 0.413 470 A N 0.785 123.717 122.820 0.187 0.000 1.858 470 A HA -0.223 4.092 4.320 -0.008 0.000 0.216 470 A C 2.247 179.968 177.584 0.228 0.000 1.190 470 A CA 1.542 53.681 52.037 0.170 0.000 0.617 470 A CB -0.859 18.215 19.000 0.124 0.000 0.827 470 A HN 0.354 nan 8.150 nan 0.000 0.443 471 L N -0.214 121.165 121.223 0.260 0.000 2.046 471 L HA -0.094 4.241 4.340 -0.008 0.000 0.208 471 L C 2.659 179.919 176.870 0.649 0.000 1.077 471 L CA 2.460 57.505 54.840 0.343 0.000 0.747 471 L CB -0.732 41.378 42.059 0.085 0.000 0.896 471 L HN 0.375 nan 8.230 nan 0.000 0.432 472 S N -1.418 114.697 115.700 0.691 0.000 2.356 472 S HA -0.214 4.252 4.470 -0.008 0.000 0.223 472 S C 1.969 176.824 174.600 0.424 0.000 1.032 472 S CA 1.223 59.778 58.200 0.591 0.000 1.005 472 S CB -0.213 63.161 63.200 0.291 0.000 0.867 472 S HN 0.559 nan 8.310 nan 0.000 0.449 473 Q N 0.777 120.767 119.800 0.316 0.000 2.124 473 Q HA -0.008 4.328 4.340 -0.008 0.000 0.202 473 Q C 2.374 178.527 176.000 0.256 0.000 0.977 473 Q CA 1.079 57.024 55.803 0.236 0.000 0.850 473 Q CB -0.409 28.432 28.738 0.171 0.000 0.901 473 Q HN 0.577 nan 8.270 nan 0.000 0.429 474 R N -0.825 119.851 120.500 0.294 0.000 2.083 474 R HA -0.178 4.157 4.340 -0.008 0.000 0.237 474 R C 2.106 178.622 176.300 0.361 0.000 1.137 474 R CA 1.633 57.899 56.100 0.277 0.000 0.951 474 R CB -0.297 30.178 30.300 0.292 0.000 0.851 474 R HN 0.312 nan 8.270 nan 0.000 0.434 475 W N 0.624 122.142 121.300 0.363 0.000 2.381 475 W HA -0.040 4.616 4.660 -0.008 0.000 0.301 475 W C 2.015 178.700 176.519 0.277 0.000 1.205 475 W CA 0.640 58.124 57.345 0.232 0.000 1.285 475 W CB -0.265 29.265 29.460 0.116 0.000 1.133 475 W HN 0.002 nan 8.180 nan 0.000 0.521 476 I N -0.038 120.785 120.570 0.423 0.000 2.226 476 I HA -0.287 3.878 4.170 -0.008 0.000 0.245 476 I C 2.427 178.680 176.117 0.226 0.000 1.100 476 I CA 1.926 63.387 61.300 0.268 0.000 1.374 476 I CB -0.829 37.275 38.000 0.174 0.000 1.057 476 I HN 0.005 nan 8.210 nan 0.000 0.413 477 T N -1.469 113.214 114.554 0.215 0.000 3.129 477 T HA 0.371 4.716 4.350 -0.008 0.000 0.251 477 T C 0.807 175.606 174.700 0.165 0.000 1.117 477 T CA -0.003 62.190 62.100 0.155 0.000 1.034 477 T CB -0.256 68.679 68.868 0.112 0.000 0.968 477 T HN 0.197 nan 8.240 nan 0.000 0.526 478 A N 1.392 124.355 122.820 0.238 0.000 2.425 478 A HA 0.595 4.910 4.320 -0.008 0.000 0.249 478 A C 0.182 177.921 177.584 0.257 0.000 1.084 478 A CA -0.430 51.716 52.037 0.183 0.000 0.781 478 A CB 0.300 19.398 19.000 0.163 0.000 1.019 478 A HN 0.393 nan 8.150 nan 0.000 0.490 479 K N 0.036 120.509 120.400 0.120 0.000 2.288 479 K HA 0.325 4.640 4.320 -0.008 0.000 0.234 479 K C 1.204 177.844 176.600 0.066 0.000 1.037 479 K CA -0.311 56.058 56.287 0.136 0.000 0.914 479 K CB 0.629 33.172 32.500 0.070 0.000 1.197 479 K HN 0.784 nan 8.250 nan 0.000 0.471 480 E N 0.876 121.129 120.200 0.088 0.000 2.130 480 E HA -0.263 4.083 4.350 -0.008 0.000 0.196 480 E C 0.560 177.145 176.600 -0.024 0.000 0.998 480 E CA 1.973 58.396 56.400 0.039 0.000 0.806 480 E CB 0.067 29.798 29.700 0.051 0.000 0.738 480 E HN 0.641 nan 8.360 nan 0.000 0.459 481 D N -0.100 120.284 120.400 -0.028 0.000 2.371 481 D HA -0.142 4.494 4.640 -0.008 0.000 0.221 481 D C 0.806 177.045 176.300 -0.102 0.000 0.986 481 D CA 0.577 54.544 54.000 -0.055 0.000 0.899 481 D CB -0.148 40.627 40.800 -0.042 0.000 0.902 481 D HN 0.201 nan 8.370 nan 0.000 0.530 482 D N 0.087 120.410 120.400 -0.128 0.000 2.346 482 D HA 0.072 4.707 4.640 -0.008 0.000 0.206 482 D C 2.215 178.315 176.300 -0.333 0.000 1.001 482 D CA -0.039 53.820 54.000 -0.236 0.000 0.871 482 D CB 0.415 41.085 40.800 -0.217 0.000 0.943 482 D HN 0.276 nan 8.370 nan 0.000 0.518 483 L N 0.949 122.059 121.223 -0.188 0.000 2.046 483 L HA -0.191 4.144 4.340 -0.008 0.000 0.208 483 L C 2.229 179.048 176.870 -0.086 0.000 1.077 483 L CA 0.949 55.738 54.840 -0.086 0.000 0.747 483 L CB -0.488 41.526 42.059 -0.075 0.000 0.896 483 L HN 0.005 nan 8.230 nan 0.000 0.432 484 N N 0.127 118.752 118.700 -0.125 0.000 2.258 484 N HA -0.215 4.520 4.740 -0.008 0.000 0.187 484 N C 1.876 177.278 175.510 -0.179 0.000 1.012 484 N CA 1.493 54.474 53.050 -0.115 0.000 0.870 484 N CB -0.010 38.417 38.487 -0.100 0.000 0.977 484 N HN 0.352 nan 8.380 nan 0.000 0.434 485 S N -1.497 114.000 115.700 -0.339 0.000 2.515 485 S HA 0.026 4.491 4.470 -0.008 0.000 0.231 485 S C 0.330 174.654 174.600 -0.460 0.000 0.987 485 S CA -0.117 57.837 58.200 -0.409 0.000 0.936 485 S CB -0.551 62.342 63.200 -0.511 0.000 0.766 485 S HN 0.135 nan 8.310 nan 0.000 0.528 486 F N 2.920 122.717 119.950 -0.254 0.000 2.429 486 F HA 0.560 5.083 4.527 -0.008 0.000 0.348 486 F C 0.890 176.626 175.800 -0.106 0.000 1.109 486 F CA -0.720 57.147 58.000 -0.222 0.000 1.232 486 F CB 0.407 39.161 39.000 -0.411 0.000 1.157 486 F HN 0.192 nan 8.300 nan 0.000 0.564 487 N N 0.433 119.260 118.700 0.212 0.000 2.710 487 N HA 0.309 5.044 4.740 -0.008 0.000 0.257 487 N C 0.239 175.902 175.510 0.254 0.000 1.327 487 N CA 0.003 53.137 53.050 0.139 0.000 0.861 487 N CB 1.945 40.469 38.487 0.062 0.000 1.532 487 N HN 0.553 nan 8.380 nan 0.000 0.499 488 A N 0.865 123.789 122.820 0.174 0.000 1.997 488 A HA -0.201 4.114 4.320 -0.008 0.000 0.221 488 A C 1.903 179.548 177.584 0.101 0.000 1.172 488 A CA 2.877 55.018 52.037 0.173 0.000 0.645 488 A CB -1.231 17.815 19.000 0.076 0.000 0.813 488 A HN 0.866 nan 8.150 nan 0.000 0.454 489 T N -2.211 112.390 114.554 0.078 0.000 2.929 489 T HA -0.166 4.179 4.350 -0.008 0.000 0.271 489 T C 1.190 175.909 174.700 0.031 0.000 1.085 489 T CA 1.448 63.570 62.100 0.037 0.000 1.125 489 T CB -0.564 68.318 68.868 0.024 0.000 0.874 489 T HN 0.447 nan 8.240 nan 0.000 0.494 490 D N 1.830 122.282 120.400 0.086 0.000 2.190 490 D HA -0.054 4.581 4.640 -0.008 0.000 0.200 490 D C 1.805 178.051 176.300 -0.090 0.000 0.992 490 D CA 0.955 54.986 54.000 0.052 0.000 0.854 490 D CB -0.263 40.664 40.800 0.212 0.000 0.936 490 D HN 0.464 nan 8.370 nan 0.000 0.462 491 L N 0.159 121.288 121.223 -0.156 0.000 2.567 491 L HA 0.091 4.426 4.340 -0.008 0.000 0.225 491 L C 2.234 179.042 176.870 -0.104 0.000 1.119 491 L CA 0.001 54.716 54.840 -0.208 0.000 0.871 491 L CB -0.121 41.769 42.059 -0.283 0.000 1.036 491 L HN -0.084 nan 8.230 nan 0.000 0.459 492 K N 0.946 121.309 120.400 -0.062 0.000 2.074 492 K HA -0.209 4.106 4.320 -0.008 0.000 0.209 492 K C 0.648 177.226 176.600 -0.037 0.000 1.048 492 K CA 1.694 57.958 56.287 -0.038 0.000 0.926 492 K CB 0.112 32.599 32.500 -0.022 0.000 0.713 492 K HN 0.348 nan 8.250 nan 0.000 0.444 493 D N 0.436 120.814 120.400 -0.037 0.000 2.388 493 D HA 0.097 4.732 4.640 -0.008 0.000 0.221 493 D C -0.155 176.123 176.300 -0.036 0.000 1.133 493 D CA 0.117 54.098 54.000 -0.031 0.000 0.831 493 D CB 0.342 41.130 40.800 -0.021 0.000 0.962 493 D HN 0.174 nan 8.370 nan 0.000 0.502 494 L N 1.368 122.563 121.223 -0.047 0.000 2.295 494 L HA 0.218 4.554 4.340 -0.008 0.000 0.285 494 L C 1.042 177.890 176.870 -0.037 0.000 1.035 494 L CA -0.620 54.195 54.840 -0.042 0.000 0.806 494 L CB 1.676 43.702 42.059 -0.055 0.000 1.214 494 L HN -0.103 nan 8.230 nan 0.000 0.426 495 S N 0.431 116.113 115.700 -0.029 0.000 2.608 495 S HA 0.075 4.541 4.470 -0.008 0.000 0.261 495 S C 1.299 175.886 174.600 -0.022 0.000 1.314 495 S CA -0.142 58.045 58.200 -0.021 0.000 0.992 495 S CB 1.361 64.571 63.200 0.016 0.000 0.935 495 S HN 0.751 nan 8.310 nan 0.000 0.564 496 S N 0.450 116.098 115.700 -0.087 0.000 2.383 496 S HA -0.259 4.206 4.470 -0.008 0.000 0.229 496 S C 1.476 176.008 174.600 -0.113 0.000 1.030 496 S CA 1.697 59.814 58.200 -0.138 0.000 1.002 496 S CB -1.302 61.764 63.200 -0.224 0.000 0.829 496 S HN 0.881 nan 8.310 nan 0.000 0.467 497 H N 1.439 120.557 119.070 0.081 0.000 2.353 497 H HA 0.033 4.585 4.556 -0.008 0.000 0.300 497 H C 2.548 178.046 175.328 0.284 0.000 1.090 497 H CA 1.897 58.072 56.048 0.213 0.000 1.327 497 H CB -0.276 29.667 29.762 0.302 0.000 1.383 497 H HN 0.507 nan 8.280 nan 0.000 0.508 498 Q N 0.001 119.950 119.800 0.248 0.000 2.172 498 Q HA -0.040 4.296 4.340 -0.008 0.000 0.200 498 Q C 2.198 178.333 176.000 0.226 0.000 0.964 498 Q CA 0.599 56.553 55.803 0.252 0.000 0.855 498 Q CB 0.153 28.939 28.738 0.079 0.000 0.918 498 Q HN 0.455 nan 8.270 nan 0.000 0.444 499 L N 0.693 121.991 121.223 0.125 0.000 2.017 499 L HA -0.227 4.108 4.340 -0.008 0.000 0.208 499 L C 2.207 179.140 176.870 0.104 0.000 1.073 499 L CA 1.344 56.246 54.840 0.104 0.000 0.745 499 L CB -0.585 41.475 42.059 0.003 0.000 0.894 499 L HN 0.337 nan 8.230 nan 0.000 0.432 500 N N 0.279 119.022 118.700 0.072 0.000 2.104 500 N HA -0.266 4.469 4.740 -0.008 0.000 0.190 500 N C 1.766 177.320 175.510 0.075 0.000 1.024 500 N CA 1.644 54.721 53.050 0.046 0.000 0.853 500 N CB 0.027 38.560 38.487 0.077 0.000 1.008 500 N HN 0.192 nan 8.380 nan 0.000 0.424 501 E N -0.487 119.821 120.200 0.180 0.000 2.106 501 E HA -0.128 4.217 4.350 -0.008 0.000 0.192 501 E C 1.726 178.408 176.600 0.136 0.000 0.984 501 E CA 0.775 57.258 56.400 0.138 0.000 0.806 501 E CB -0.671 29.164 29.700 0.225 0.000 0.750 501 E HN 0.463 nan 8.360 nan 0.000 0.458 502 F N 0.798 120.789 119.950 0.068 0.000 2.091 502 F HA -0.186 4.337 4.527 -0.007 0.000 0.299 502 F C 1.732 177.533 175.800 0.000 0.000 1.103 502 F CA 1.693 59.721 58.000 0.048 0.000 1.228 502 F CB -0.442 38.585 39.000 0.045 0.000 0.984 502 F HN 0.084 nan 8.300 nan 0.000 0.477 503 L N -0.085 120.936 121.223 -0.336 0.000 2.093 503 L HA -0.117 4.218 4.340 -0.008 0.000 0.208 503 L C 2.843 179.532 176.870 -0.302 0.000 1.085 503 L CA 1.023 55.583 54.840 -0.467 0.000 0.755 503 L CB -1.141 40.728 42.059 -0.317 0.000 0.904 503 L HN 0.282 nan 8.230 nan 0.000 0.435 504 A N -0.665 122.053 122.820 -0.170 0.000 1.908 504 A HA -0.235 4.080 4.320 -0.008 0.000 0.218 504 A C 2.269 179.775 177.584 -0.129 0.000 1.181 504 A CA 1.406 53.368 52.037 -0.124 0.000 0.627 504 A CB -0.390 18.567 19.000 -0.072 0.000 0.818 504 A HN 0.389 nan 8.150 nan 0.000 0.445 505 Q N -0.619 119.109 119.800 -0.120 0.000 2.050 505 Q HA -0.130 4.205 4.340 -0.008 0.000 0.202 505 Q C 2.243 178.170 176.000 -0.121 0.000 0.980 505 Q CA 2.134 57.889 55.803 -0.080 0.000 0.840 505 Q CB -0.921 27.812 28.738 -0.007 0.000 0.898 505 Q HN 0.695 nan 8.270 nan 0.000 0.424 506 T N 1.914 116.322 114.554 -0.243 0.000 2.821 506 T HA -0.110 4.235 4.350 -0.008 0.000 0.267 506 T C 1.873 176.466 174.700 -0.178 0.000 1.046 506 T CA 0.761 62.720 62.100 -0.235 0.000 1.139 506 T CB -0.253 68.344 68.868 -0.452 0.000 0.871 506 T HN 0.084 nan 8.240 nan 0.000 0.454 507 L N 1.402 122.505 121.223 -0.200 0.000 2.131 507 L HA -0.038 4.298 4.340 -0.008 0.000 0.210 507 L C 2.339 179.128 176.870 -0.134 0.000 1.092 507 L CA 1.642 56.376 54.840 -0.176 0.000 0.759 507 L CB -0.733 41.205 42.059 -0.202 0.000 0.903 507 L HN 0.235 nan 8.230 nan 0.000 0.435 508 Q N -0.804 118.930 119.800 -0.110 0.000 2.297 508 Q HA -0.180 4.155 4.340 -0.008 0.000 0.208 508 Q C 1.353 177.313 176.000 -0.066 0.000 0.981 508 Q CA 1.240 56.995 55.803 -0.080 0.000 0.876 508 Q CB 0.032 28.735 28.738 -0.058 0.000 0.921 508 Q HN 0.395 nan 8.270 nan 0.000 0.446 509 R N -0.618 119.841 120.500 -0.068 0.000 2.468 509 R HA 0.268 4.604 4.340 -0.008 0.000 0.280 509 R C -0.293 175.966 176.300 -0.068 0.000 0.963 509 R CA -0.004 56.065 56.100 -0.051 0.000 1.083 509 R CB 0.724 31.010 30.300 -0.023 0.000 1.200 509 R HN 0.046 nan 8.270 nan 0.000 0.541 510 A N 2.294 125.057 122.820 -0.095 0.000 2.445 510 A HA 0.362 4.678 4.320 -0.008 0.000 0.242 510 A C -1.867 175.654 177.584 -0.104 0.000 1.075 510 A CA -0.941 51.028 52.037 -0.113 0.000 0.777 510 A CB -0.219 18.693 19.000 -0.146 0.000 1.013 510 A HN 0.033 nan 8.150 nan 0.000 0.493 511 P HA 0.476 nan 4.420 nan 0.000 0.276 511 P C -0.927 176.301 177.300 -0.119 0.000 1.244 511 P CA -0.336 62.684 63.100 -0.133 0.000 0.801 511 P CB 0.739 32.354 31.700 -0.142 0.000 1.006 512 L N 2.679 123.825 121.223 -0.128 0.000 2.365 512 L HA 0.536 4.871 4.340 -0.008 0.000 0.267 512 L C -2.149 174.611 176.870 -0.183 0.000 1.033 512 L CA -2.186 52.571 54.840 -0.138 0.000 0.802 512 L CB 0.340 42.354 42.059 -0.076 0.000 1.267 512 L HN 0.281 nan 8.230 nan 0.000 0.457 513 P HA 0.012 nan 4.420 nan 0.000 0.268 513 P C 0.490 177.705 177.300 -0.141 0.000 1.205 513 P CA -0.299 62.659 63.100 -0.236 0.000 0.771 513 P CB 0.487 31.970 31.700 -0.361 0.000 0.858 514 L N 4.029 125.175 121.223 -0.129 0.000 2.043 514 L HA -0.123 4.212 4.340 -0.008 0.000 0.212 514 L C 2.172 178.926 176.870 -0.193 0.000 1.075 514 L CA 2.622 57.354 54.840 -0.181 0.000 0.752 514 L CB -1.663 40.301 42.059 -0.159 0.000 0.891 514 L HN 0.541 nan 8.230 nan 0.000 0.432 515 G N -2.183 106.580 108.800 -0.062 0.000 2.450 515 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.220 515 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.220 515 G C 1.308 176.274 174.900 0.111 0.000 1.130 515 G CA 1.044 46.146 45.100 0.003 0.000 0.760 515 G HN 0.553 nan 8.290 nan 0.000 0.557 516 H N 0.342 119.413 119.070 0.000 0.000 2.357 516 H HA 0.021 4.572 4.556 -0.008 0.000 0.301 516 H C 2.620 177.940 175.328 -0.013 0.000 1.082 516 H CA 0.795 56.930 56.048 0.144 0.000 1.342 516 H CB -0.127 29.763 29.762 0.213 0.000 1.389 516 H HN 0.226 nan 8.280 nan 0.000 0.511 517 I N 0.830 121.392 120.570 -0.013 0.000 2.315 517 I HA -0.175 3.990 4.170 -0.008 0.000 0.248 517 I C 2.006 177.979 176.117 -0.239 0.000 1.117 517 I CA 1.101 62.336 61.300 -0.109 0.000 1.404 517 I CB -0.826 37.068 38.000 -0.177 0.000 1.071 517 I HN 0.209 nan 8.210 nan 0.000 0.419 518 K N 0.351 120.437 120.400 -0.524 0.000 2.026 518 K HA -0.220 4.095 4.320 -0.008 0.000 0.208 518 K C 2.248 178.730 176.600 -0.197 0.000 1.048 518 K CA 1.334 57.238 56.287 -0.638 0.000 0.929 518 K CB -0.169 31.978 32.500 -0.588 0.000 0.713 518 K HN 0.005 nan 8.250 nan 0.000 0.439 519 R N 1.315 121.761 120.500 -0.089 0.000 2.083 519 R HA -0.061 4.274 4.340 -0.008 0.000 0.237 519 R C 2.069 178.325 176.300 -0.072 0.000 1.137 519 R CA 1.672 57.780 56.100 0.012 0.000 0.951 519 R CB -0.397 30.004 30.300 0.169 0.000 0.851 519 R HN 0.174 nan 8.270 nan 0.000 0.434 520 M N -0.182 119.275 119.600 -0.238 0.000 2.080 520 M HA -0.242 4.233 4.480 -0.008 0.000 0.260 520 M C 2.252 178.298 176.300 -0.424 0.000 1.068 520 M CA 2.199 57.147 55.300 -0.588 0.000 1.109 520 M CB -0.336 31.959 32.600 -0.509 0.000 1.342 520 M HN 0.210 nan 8.290 nan 0.000 0.405 521 Q N 0.801 120.580 119.800 -0.036 0.000 2.084 521 Q HA -0.209 4.127 4.340 -0.008 0.000 0.202 521 Q C 1.634 177.621 176.000 -0.023 0.000 0.978 521 Q CA 2.090 57.945 55.803 0.087 0.000 0.844 521 Q CB -0.335 28.771 28.738 0.614 0.000 0.898 521 Q HN 0.568 nan 8.270 nan 0.000 0.426 522 E N -0.770 119.417 120.200 -0.022 0.000 2.058 522 E HA -0.173 4.172 4.350 -0.008 0.000 0.194 522 E C 1.702 178.249 176.600 -0.087 0.000 0.997 522 E CA 2.092 58.477 56.400 -0.025 0.000 0.801 522 E CB 0.015 29.709 29.700 -0.011 0.000 0.746 522 E HN 0.385 nan 8.360 nan 0.000 0.450 523 V N -1.996 117.800 119.914 -0.196 0.000 2.992 523 V HA 0.007 4.122 4.120 -0.008 0.000 0.250 523 V C 1.502 177.492 176.094 -0.174 0.000 1.090 523 V CA 0.647 62.821 62.300 -0.210 0.000 1.101 523 V CB -0.474 31.201 31.823 -0.246 0.000 0.743 523 V HN 0.194 nan 8.190 nan 0.000 0.468 524 Y N 0.572 120.645 120.300 -0.379 0.000 2.462 524 Y HA 0.383 4.928 4.550 -0.008 0.000 0.253 524 Y C 1.407 176.926 175.900 -0.635 0.000 1.095 524 Y CA -0.693 57.010 58.100 -0.661 0.000 1.283 524 Y CB -0.979 36.656 38.460 -1.374 0.000 1.138 524 Y HN 0.483 nan 8.280 nan 0.000 0.522 525 N N 0.158 118.667 118.700 -0.318 0.000 2.727 525 N HA -0.256 4.479 4.740 -0.008 0.000 0.249 525 N C 0.031 175.444 175.510 -0.161 0.000 1.048 525 N CA -0.068 52.884 53.050 -0.163 0.000 0.714 525 N CB -0.948 37.500 38.487 -0.065 0.000 0.959 525 N HN 0.081 nan 8.380 nan 0.000 0.544 526 F N 0.579 120.290 119.950 -0.398 0.000 2.250 526 F HA -0.099 4.423 4.527 -0.008 0.000 0.301 526 F C 2.236 177.835 175.800 -0.335 0.000 1.077 526 F CA 0.846 58.444 58.000 -0.670 0.000 1.348 526 F CB -0.499 37.450 39.000 -1.751 0.000 1.040 526 F HN 0.279 nan 8.300 nan 0.000 0.509 527 N N 0.208 118.997 118.700 0.147 0.000 2.348 527 N HA -0.142 4.594 4.740 -0.008 0.000 0.185 527 N C 1.921 177.511 175.510 0.134 0.000 1.019 527 N CA 1.169 54.383 53.050 0.274 0.000 0.880 527 N CB -0.438 38.199 38.487 0.249 0.000 0.965 527 N HN 0.276 nan 8.380 nan 0.000 0.437 528 A N 0.107 122.973 122.820 0.077 0.000 2.169 528 A HA 0.150 4.465 4.320 -0.008 0.000 0.212 528 A C 0.913 178.521 177.584 0.041 0.000 1.153 528 A CA -0.075 51.991 52.037 0.047 0.000 0.756 528 A CB -0.050 18.966 19.000 0.027 0.000 0.813 528 A HN 0.142 nan 8.150 nan 0.000 0.471 529 I N 1.444 122.044 120.570 0.049 0.000 2.396 529 I HA 0.052 4.217 4.170 -0.008 0.000 0.289 529 I C 0.184 176.314 176.117 0.021 0.000 1.056 529 I CA -0.397 60.920 61.300 0.029 0.000 1.365 529 I CB 0.774 38.785 38.000 0.019 0.000 1.407 529 I HN 0.223 nan 8.210 nan 0.000 0.509 530 N N 4.039 122.744 118.700 0.009 0.000 2.299 530 N HA -0.047 4.688 4.740 -0.008 0.000 0.187 530 N C 0.608 176.113 175.510 -0.007 0.000 1.099 530 N CA 0.118 53.170 53.050 0.003 0.000 0.867 530 N CB -0.049 38.441 38.487 0.006 0.000 0.974 530 N HN 0.566 nan 8.380 nan 0.000 0.477 531 N N 2.387 121.079 118.700 -0.013 0.000 2.332 531 N HA -0.086 4.649 4.740 -0.008 0.000 0.274 531 N C 1.224 176.709 175.510 -0.042 0.000 1.351 531 N CA 0.187 53.226 53.050 -0.018 0.000 0.875 531 N CB 0.701 39.169 38.487 -0.033 0.000 1.140 531 N HN 0.186 nan 8.380 nan 0.000 0.489 532 S N 3.701 119.377 115.700 -0.040 0.000 2.370 532 S HA -0.150 4.315 4.470 -0.008 0.000 0.226 532 S C 1.299 175.691 174.600 -0.347 0.000 1.033 532 S CA 0.777 58.867 58.200 -0.184 0.000 1.011 532 S CB -0.076 63.092 63.200 -0.053 0.000 0.852 532 S HN 0.618 nan 8.310 nan 0.000 0.457 533 E N 1.453 121.606 120.200 -0.078 0.000 2.051 533 E HA -0.042 4.303 4.350 -0.008 0.000 0.192 533 E C 2.198 178.808 176.600 0.016 0.000 0.991 533 E CA 1.293 57.716 56.400 0.040 0.000 0.799 533 E CB -0.442 29.348 29.700 0.151 0.000 0.748 533 E HN 0.624 nan 8.360 nan 0.000 0.449 534 I N 0.598 121.145 120.570 -0.038 0.000 2.202 534 I HA -0.248 3.917 4.170 -0.008 0.000 0.242 534 I C 2.862 178.937 176.117 -0.070 0.000 1.091 534 I CA 1.005 62.252 61.300 -0.089 0.000 1.368 534 I CB -0.265 37.656 38.000 -0.133 0.000 1.058 534 I HN 0.015 nan 8.210 nan 0.000 0.410 535 R N 0.674 121.144 120.500 -0.051 0.000 2.081 535 R HA -0.238 4.097 4.340 -0.008 0.000 0.235 535 R C 2.441 178.732 176.300 -0.014 0.000 1.131 535 R CA 1.716 57.827 56.100 0.018 0.000 0.960 535 R CB -0.434 29.858 30.300 -0.013 0.000 0.856 535 R HN 0.225 nan 8.270 nan 0.000 0.436 536 F N 1.550 121.313 119.950 -0.313 0.000 2.027 536 F HA -0.262 4.260 4.527 -0.009 0.000 0.297 536 F C 2.142 177.842 175.800 -0.166 0.000 1.129 536 F CA 2.008 59.803 58.000 -0.340 0.000 1.195 536 F CB -0.361 38.260 39.000 -0.632 0.000 0.960 536 F HN -0.067 nan 8.300 nan 0.000 0.485 537 R N -0.398 119.899 120.500 -0.338 0.000 2.096 537 R HA -0.233 4.102 4.340 -0.008 0.000 0.235 537 R C 2.402 178.550 176.300 -0.254 0.000 1.127 537 R CA 1.672 57.521 56.100 -0.417 0.000 0.968 537 R CB -1.142 29.031 30.300 -0.213 0.000 0.861 537 R HN 0.692 nan 8.270 nan 0.000 0.440 538 W N 1.664 122.768 121.300 -0.327 0.000 2.355 538 W HA -0.170 4.485 4.660 -0.008 0.000 0.309 538 W C 1.322 177.734 176.519 -0.179 0.000 1.206 538 W CA 1.115 58.310 57.345 -0.249 0.000 1.284 538 W CB -0.158 29.169 29.460 -0.223 0.000 1.145 538 W HN 0.055 nan 8.180 nan 0.000 0.502 539 L N 0.728 121.726 121.223 -0.374 0.000 2.093 539 L HA -0.190 4.145 4.340 -0.008 0.000 0.208 539 L C 2.872 179.489 176.870 -0.421 0.000 1.085 539 L CA 1.278 55.836 54.840 -0.470 0.000 0.755 539 L CB -0.916 40.975 42.059 -0.280 0.000 0.904 539 L HN -0.060 nan 8.230 nan 0.000 0.435 540 R N -0.129 120.113 120.500 -0.429 0.000 2.091 540 R HA -0.195 4.140 4.340 -0.008 0.000 0.238 540 R C 2.242 178.333 176.300 -0.348 0.000 1.136 540 R CA 1.356 57.214 56.100 -0.403 0.000 0.959 540 R CB -0.569 29.404 30.300 -0.545 0.000 0.856 540 R HN 0.200 nan 8.270 nan 0.000 0.437 541 L N 0.614 121.625 121.223 -0.352 0.000 2.083 541 L HA -0.168 4.167 4.340 -0.008 0.000 0.209 541 L C 2.098 178.765 176.870 -0.339 0.000 1.083 541 L CA 1.637 56.299 54.840 -0.297 0.000 0.752 541 L CB -0.486 41.447 42.059 -0.211 0.000 0.899 541 L HN 0.167 nan 8.230 nan 0.000 0.433 542 C N -0.548 118.463 119.300 -0.481 0.000 2.453 542 C HA -0.089 4.367 4.460 -0.008 0.000 0.277 542 C C 2.699 177.525 174.990 -0.273 0.000 1.262 542 C CA 0.413 59.196 59.018 -0.392 0.000 1.718 542 C CB -0.801 26.609 27.740 -0.549 0.000 2.031 542 C HN 0.547 nan 8.230 nan 0.000 0.480 543 I N 0.830 121.218 120.570 -0.303 0.000 2.202 543 I HA -0.184 3.982 4.170 -0.008 0.000 0.242 543 I C 2.535 178.393 176.117 -0.432 0.000 1.091 543 I CA 1.653 62.774 61.300 -0.298 0.000 1.368 543 I CB -1.616 36.283 38.000 -0.168 0.000 1.058 543 I HN 0.506 nan 8.210 nan 0.000 0.410 544 Q N 0.177 119.785 119.800 -0.319 0.000 2.226 544 Q HA -0.109 4.227 4.340 -0.008 0.000 0.204 544 Q C 1.923 177.738 176.000 -0.307 0.000 0.975 544 Q CA 1.346 56.977 55.803 -0.287 0.000 0.866 544 Q CB -0.062 28.547 28.738 -0.215 0.000 0.915 544 Q HN 0.373 nan 8.270 nan 0.000 0.440 545 S N 0.170 115.688 115.700 -0.304 0.000 2.605 545 S HA 0.047 4.512 4.470 -0.008 0.000 0.217 545 S C -0.150 174.270 174.600 -0.300 0.000 0.958 545 S CA -0.042 58.003 58.200 -0.258 0.000 0.919 545 S CB 0.376 63.455 63.200 -0.202 0.000 0.780 545 S HN 0.210 nan 8.310 nan 0.000 0.507 546 K N -0.261 119.810 120.400 -0.549 0.000 3.251 546 K HA -0.143 4.173 4.320 -0.008 0.000 0.282 546 K C -0.907 175.600 176.600 -0.155 0.000 1.201 546 K CA 0.470 56.270 56.287 -0.813 0.000 0.827 546 K CB -2.082 30.174 32.500 -0.406 0.000 1.286 546 K HN 0.531 nan 8.250 nan 0.000 0.503 547 W N 2.872 124.009 121.300 -0.271 0.000 2.387 547 W HA 0.234 4.889 4.660 -0.009 0.000 0.310 547 W C 1.115 177.681 176.519 0.080 0.000 1.181 547 W CA -0.918 56.384 57.345 -0.072 0.000 1.333 547 W CB 0.120 29.497 29.460 -0.138 0.000 1.286 547 W HN 0.165 nan 8.180 nan 0.000 0.455 548 E N 2.047 122.479 120.200 0.387 0.000 2.150 548 E HA -0.223 4.122 4.350 -0.008 0.000 0.193 548 E C 1.145 177.691 176.600 -0.090 0.000 0.985 548 E CA 1.463 57.985 56.400 0.204 0.000 0.814 548 E CB 0.273 30.071 29.700 0.162 0.000 0.752 548 E HN 0.386 nan 8.360 nan 0.000 0.466 549 D N 0.667 120.842 120.400 -0.374 0.000 2.221 549 D HA -0.151 4.484 4.640 -0.008 0.000 0.204 549 D C 1.666 177.609 176.300 -0.594 0.000 0.982 549 D CA 1.225 54.870 54.000 -0.590 0.000 0.857 549 D CB -0.150 40.039 40.800 -1.017 0.000 0.934 549 D HN 0.201 nan 8.370 nan 0.000 0.475 550 A N -0.080 122.367 122.820 -0.622 0.000 2.167 550 A HA 0.024 4.340 4.320 -0.008 0.000 0.214 550 A C 2.152 179.595 177.584 -0.235 0.000 1.151 550 A CA 0.110 51.883 52.037 -0.441 0.000 0.735 550 A CB -0.434 18.317 19.000 -0.416 0.000 0.802 550 A HN 0.170 nan 8.150 nan 0.000 0.467 551 I N 0.879 121.363 120.570 -0.143 0.000 2.127 551 I HA -0.189 3.976 4.170 -0.008 0.000 0.241 551 I C -0.296 175.753 176.117 -0.114 0.000 1.075 551 I CA 1.689 62.940 61.300 -0.081 0.000 1.334 551 I CB -1.171 36.802 38.000 -0.046 0.000 1.040 551 I HN 0.242 nan 8.210 nan 0.000 0.405 552 P HA -0.130 nan 4.420 nan 0.000 0.220 552 P C 1.926 179.158 177.300 -0.113 0.000 1.148 552 P CA 1.483 64.521 63.100 -0.103 0.000 0.803 552 P CB -0.025 31.621 31.700 -0.090 0.000 0.782 553 L N -0.435 120.706 121.223 -0.136 0.000 2.027 553 L HA -0.084 4.251 4.340 -0.008 0.000 0.206 553 L C 2.778 179.570 176.870 -0.131 0.000 1.074 553 L CA 1.610 56.376 54.840 -0.124 0.000 0.745 553 L CB -1.314 40.660 42.059 -0.142 0.000 0.898 553 L HN -0.059 nan 8.230 nan 0.000 0.433 554 A N 0.135 122.861 122.820 -0.157 0.000 1.930 554 A HA -0.137 4.178 4.320 -0.008 0.000 0.217 554 A C 2.270 179.730 177.584 -0.206 0.000 1.175 554 A CA 1.272 53.208 52.037 -0.168 0.000 0.627 554 A CB -0.612 18.288 19.000 -0.167 0.000 0.815 554 A HN 0.329 nan 8.150 nan 0.000 0.443 555 L N -0.637 120.465 121.223 -0.200 0.000 2.046 555 L HA -0.199 4.136 4.340 -0.008 0.000 0.208 555 L C 2.626 179.366 176.870 -0.216 0.000 1.077 555 L CA 1.964 56.655 54.840 -0.248 0.000 0.747 555 L CB -0.365 41.597 42.059 -0.163 0.000 0.896 555 L HN 0.473 nan 8.230 nan 0.000 0.432 556 K N 0.265 120.582 120.400 -0.139 0.000 2.009 556 K HA -0.262 4.053 4.320 -0.008 0.000 0.210 556 K C 2.258 178.803 176.600 -0.092 0.000 1.049 556 K CA 1.895 58.125 56.287 -0.094 0.000 0.929 556 K CB -0.153 32.309 32.500 -0.064 0.000 0.714 556 K HN 0.135 nan 8.250 nan 0.000 0.440 557 M N 0.205 119.748 119.600 -0.095 0.000 2.159 557 M HA -0.136 4.339 4.480 -0.008 0.000 0.263 557 M C 1.966 178.225 176.300 -0.068 0.000 1.063 557 M CA 1.809 57.070 55.300 -0.066 0.000 1.110 557 M CB -0.098 32.464 32.600 -0.063 0.000 1.374 557 M HN 0.287 nan 8.290 nan 0.000 0.411 558 A N -0.404 122.317 122.820 -0.164 0.000 1.972 558 A HA -0.154 4.161 4.320 -0.008 0.000 0.219 558 A C 2.093 179.614 177.584 -0.105 0.000 1.169 558 A CA 2.150 54.052 52.037 -0.226 0.000 0.635 558 A CB -1.025 17.550 19.000 -0.707 0.000 0.810 558 A HN 0.709 nan 8.150 nan 0.000 0.446 559 T N -4.162 110.308 114.554 -0.140 0.000 3.000 559 T HA 0.179 4.525 4.350 -0.008 0.000 0.248 559 T C 1.437 176.123 174.700 -0.023 0.000 1.034 559 T CA 0.769 62.803 62.100 -0.110 0.000 1.060 559 T CB 0.014 68.665 68.868 -0.363 0.000 0.983 559 T HN 0.465 nan 8.240 nan 0.000 0.482 560 E N 1.088 121.281 120.200 -0.012 0.000 2.371 560 E HA 0.061 4.406 4.350 -0.008 0.000 0.194 560 E C 0.510 177.138 176.600 0.047 0.000 1.012 560 E CA 0.357 56.773 56.400 0.026 0.000 0.860 560 E CB 0.221 29.930 29.700 0.015 0.000 0.811 560 E HN 0.745 nan 8.360 nan 0.000 0.502 561 Q N -2.319 117.514 119.800 0.055 0.000 2.544 561 Q HA 0.547 4.882 4.340 -0.008 0.000 0.291 561 Q C 0.203 176.251 176.000 0.081 0.000 1.068 561 Q CA -0.823 55.026 55.803 0.076 0.000 0.785 561 Q CB 1.159 29.957 28.738 0.099 0.000 1.481 561 Q HN -0.061 nan 8.270 nan 0.000 0.430 562 G N -0.292 108.546 108.800 0.063 0.000 3.979 562 G HA2 0.114 4.069 3.960 -0.008 0.000 0.287 562 G HA3 0.114 4.069 3.960 -0.008 0.000 0.287 562 G C -0.507 174.347 174.900 -0.076 0.000 1.011 562 G CA -0.546 44.574 45.100 0.034 0.000 0.818 562 G HN 0.435 nan 8.290 nan 0.000 0.470 563 R N 0.976 121.418 120.500 -0.096 0.000 2.446 563 R HA 0.190 4.525 4.340 -0.008 0.000 0.314 563 R C 1.562 177.666 176.300 -0.327 0.000 1.003 563 R CA -0.224 55.708 56.100 -0.280 0.000 1.018 563 R CB 0.225 30.309 30.300 -0.361 0.000 0.945 563 R HN 0.169 nan 8.270 nan 0.000 0.419 564 M N 3.580 122.939 119.600 -0.402 0.000 2.149 564 M HA -0.245 4.230 4.480 -0.008 0.000 0.261 564 M C 2.037 178.178 176.300 -0.265 0.000 1.064 564 M CA 1.778 56.896 55.300 -0.302 0.000 1.102 564 M CB -0.290 32.081 32.600 -0.381 0.000 1.369 564 M HN 0.629 nan 8.290 nan 0.000 0.408 565 K N 0.330 120.480 120.400 -0.417 0.000 2.173 565 K HA -0.202 4.113 4.320 -0.008 0.000 0.207 565 K C 1.325 177.568 176.600 -0.595 0.000 1.046 565 K CA 1.686 57.662 56.287 -0.518 0.000 0.929 565 K CB 0.065 32.090 32.500 -0.791 0.000 0.720 565 K HN 0.186 nan 8.250 nan 0.000 0.453 566 F N -0.467 119.186 119.950 -0.494 0.000 2.419 566 F HA 0.113 4.635 4.527 -0.008 0.000 0.283 566 F C 2.475 178.224 175.800 -0.085 0.000 1.044 566 F CA 0.505 58.170 58.000 -0.558 0.000 1.376 566 F CB -0.986 37.766 39.000 -0.413 0.000 1.131 566 F HN -0.115 nan 8.300 nan 0.000 0.585 567 T N 0.867 115.502 114.554 0.134 0.000 2.720 567 T HA -0.173 4.172 4.350 -0.008 0.000 0.268 567 T C 2.154 177.003 174.700 0.248 0.000 1.037 567 T CA 1.584 63.794 62.100 0.182 0.000 1.144 567 T CB -0.218 68.751 68.868 0.169 0.000 0.864 567 T HN 0.122 nan 8.240 nan 0.000 0.444 568 R N 0.623 121.206 120.500 0.139 0.000 2.062 568 R HA -0.050 4.285 4.340 -0.008 0.000 0.231 568 R C -0.497 175.901 176.300 0.164 0.000 1.136 568 R CA 1.476 57.652 56.100 0.127 0.000 0.948 568 R CB -1.236 29.083 30.300 0.032 0.000 0.845 568 R HN 0.358 nan 8.270 nan 0.000 0.430 569 P HA -0.061 nan 4.420 nan 0.000 0.222 569 P C 1.078 178.480 177.300 0.170 0.000 1.153 569 P CA 0.995 64.215 63.100 0.201 0.000 0.798 569 P CB 0.053 31.955 31.700 0.336 0.000 0.796 570 L N -2.339 119.013 121.223 0.215 0.000 2.017 570 L HA -0.160 4.175 4.340 -0.008 0.000 0.208 570 L C 2.308 179.174 176.870 -0.006 0.000 1.073 570 L CA 1.494 56.367 54.840 0.054 0.000 0.745 570 L CB -0.988 41.078 42.059 0.011 0.000 0.894 570 L HN -0.100 nan 8.230 nan 0.000 0.432 571 F N 0.564 120.530 119.950 0.027 0.000 2.126 571 F HA -0.248 4.275 4.527 -0.007 0.000 0.299 571 F C 2.598 178.387 175.800 -0.018 0.000 1.096 571 F CA 1.533 59.527 58.000 -0.011 0.000 1.255 571 F CB -0.389 38.587 39.000 -0.039 0.000 0.997 571 F HN -0.067 nan 8.300 nan 0.000 0.479 572 K N -0.145 120.360 120.400 0.175 0.000 2.057 572 K HA -0.184 4.132 4.320 -0.008 0.000 0.207 572 K C 1.705 178.349 176.600 0.073 0.000 1.049 572 K CA 1.709 58.051 56.287 0.092 0.000 0.931 572 K CB -0.347 32.182 32.500 0.050 0.000 0.714 572 K HN 0.185 nan 8.250 nan 0.000 0.440 573 D N 1.003 121.432 120.400 0.048 0.000 2.097 573 D HA -0.121 4.515 4.640 -0.008 0.000 0.197 573 D C 1.958 178.304 176.300 0.077 0.000 0.984 573 D CA 0.906 54.917 54.000 0.019 0.000 0.826 573 D CB -0.269 40.502 40.800 -0.049 0.000 0.973 573 D HN 0.079 nan 8.370 nan 0.000 0.460 574 L N 0.578 121.842 121.223 0.070 0.000 2.079 574 L HA -0.188 4.147 4.340 -0.008 0.000 0.210 574 L C 2.431 179.384 176.870 0.137 0.000 1.081 574 L CA 1.268 56.167 54.840 0.098 0.000 0.752 574 L CB -0.411 41.651 42.059 0.005 0.000 0.896 574 L HN -0.001 nan 8.230 nan 0.000 0.433 575 A N -0.303 122.600 122.820 0.138 0.000 1.969 575 A HA -0.052 4.263 4.320 -0.008 0.000 0.218 575 A C 2.424 180.181 177.584 0.289 0.000 1.169 575 A CA 1.465 53.615 52.037 0.188 0.000 0.635 575 A CB -0.526 18.560 19.000 0.142 0.000 0.810 575 A HN 0.391 nan 8.150 nan 0.000 0.445 576 A N -1.656 121.278 122.820 0.189 0.000 2.119 576 A HA 0.272 4.587 4.320 -0.008 0.000 0.216 576 A C 0.643 178.352 177.584 0.209 0.000 1.152 576 A CA 0.115 52.242 52.037 0.151 0.000 0.708 576 A CB -0.294 18.753 19.000 0.079 0.000 0.805 576 A HN 0.439 nan 8.150 nan 0.000 0.460 577 F N 2.452 122.426 119.950 0.040 0.000 2.421 577 F HA 0.302 4.824 4.527 -0.009 0.000 0.358 577 F C 0.925 176.758 175.800 0.055 0.000 1.115 577 F CA -1.889 56.126 58.000 0.024 0.000 1.160 577 F CB 0.645 39.646 39.000 0.001 0.000 1.123 577 F HN 0.329 nan 8.300 nan 0.000 0.508 578 D N 3.966 124.467 120.400 0.167 0.000 2.158 578 D HA -0.238 4.397 4.640 -0.008 0.000 0.197 578 D C 1.292 177.453 176.300 -0.231 0.000 0.995 578 D CA 1.458 55.441 54.000 -0.029 0.000 0.846 578 D CB -0.162 40.639 40.800 0.002 0.000 0.941 578 D HN 0.368 nan 8.370 nan 0.000 0.456 579 K N 0.199 120.197 120.400 -0.671 0.000 2.211 579 K HA 0.014 4.329 4.320 -0.008 0.000 0.203 579 K C 2.089 178.390 176.600 -0.499 0.000 1.050 579 K CA 1.241 57.130 56.287 -0.663 0.000 0.945 579 K CB -0.233 31.714 32.500 -0.921 0.000 0.732 579 K HN 0.461 nan 8.250 nan 0.000 0.451 580 S N -0.622 114.770 115.700 -0.513 0.000 2.523 580 S HA 0.012 4.478 4.470 -0.008 0.000 0.217 580 S C 1.696 176.259 174.600 -0.061 0.000 0.996 580 S CA -0.322 57.753 58.200 -0.209 0.000 0.921 580 S CB -0.252 62.879 63.200 -0.114 0.000 0.829 580 S HN 0.287 nan 8.310 nan 0.000 0.495 581 H N 2.445 121.461 119.070 -0.091 0.000 2.319 581 H HA -0.145 4.405 4.556 -0.008 0.000 0.297 581 H C 0.950 176.284 175.328 0.009 0.000 1.097 581 H CA 2.344 58.385 56.048 -0.012 0.000 1.285 581 H CB -0.304 29.453 29.762 -0.010 0.000 1.368 581 H HN 0.338 nan 8.280 nan 0.000 0.495 582 D N 0.278 120.681 120.400 0.005 0.000 2.097 582 D HA -0.133 4.503 4.640 -0.008 0.000 0.197 582 D C 2.377 178.650 176.300 -0.045 0.000 0.984 582 D CA 0.797 54.789 54.000 -0.012 0.000 0.826 582 D CB -0.434 40.399 40.800 0.054 0.000 0.973 582 D HN 0.496 nan 8.370 nan 0.000 0.460 583 Q N 0.162 119.943 119.800 -0.031 0.000 2.124 583 Q HA -0.127 4.208 4.340 -0.008 0.000 0.202 583 Q C 2.010 178.026 176.000 0.026 0.000 0.977 583 Q CA 1.395 57.194 55.803 -0.007 0.000 0.850 583 Q CB -0.015 28.710 28.738 -0.021 0.000 0.901 583 Q HN 0.205 nan 8.270 nan 0.000 0.429 584 A N -0.197 122.627 122.820 0.006 0.000 1.883 584 A HA -0.172 4.143 4.320 -0.008 0.000 0.217 584 A C 2.191 179.877 177.584 0.170 0.000 1.186 584 A CA 1.703 53.810 52.037 0.117 0.000 0.624 584 A CB -0.849 18.198 19.000 0.077 0.000 0.822 584 A HN 0.301 nan 8.150 nan 0.000 0.444 585 V N 0.001 119.897 119.914 -0.030 0.000 2.295 585 V HA -0.266 3.849 4.120 -0.008 0.000 0.246 585 V C 2.657 178.805 176.094 0.090 0.000 1.049 585 V CA 2.218 64.513 62.300 -0.007 0.000 1.024 585 V CB -0.840 30.904 31.823 -0.132 0.000 0.648 585 V HN 0.510 nan 8.190 nan 0.000 0.447 586 R N -0.205 120.332 120.500 0.060 0.000 2.091 586 R HA -0.152 4.183 4.340 -0.008 0.000 0.238 586 R C 2.397 178.770 176.300 0.121 0.000 1.136 586 R CA 2.007 58.149 56.100 0.070 0.000 0.959 586 R CB -0.798 29.530 30.300 0.046 0.000 0.856 586 R HN 0.537 nan 8.270 nan 0.000 0.437 587 T N 0.511 115.178 114.554 0.187 0.000 2.708 587 T HA -0.214 4.131 4.350 -0.008 0.000 0.266 587 T C 1.506 176.411 174.700 0.342 0.000 1.037 587 T CA 1.526 63.799 62.100 0.288 0.000 1.146 587 T CB -0.513 68.519 68.868 0.274 0.000 0.865 587 T HN 0.324 nan 8.240 nan 0.000 0.435 588 Y N 2.139 122.533 120.300 0.157 0.000 2.097 588 Y HA -0.245 4.300 4.550 -0.007 0.000 0.282 588 Y C 2.538 178.432 175.900 -0.010 0.000 1.152 588 Y CA 1.544 59.584 58.100 -0.100 0.000 1.136 588 Y CB -0.617 37.589 38.460 -0.424 0.000 0.975 588 Y HN 0.250 nan 8.280 nan 0.000 0.498 589 Q N 0.003 119.710 119.800 -0.155 0.000 2.061 589 Q HA -0.244 4.091 4.340 -0.008 0.000 0.204 589 Q C 2.141 178.035 176.000 -0.176 0.000 0.984 589 Q CA 2.181 57.854 55.803 -0.217 0.000 0.846 589 Q CB -0.256 28.451 28.738 -0.051 0.000 0.902 589 Q HN 0.648 nan 8.270 nan 0.000 0.421 590 E N -0.546 119.619 120.200 -0.057 0.000 2.150 590 E HA -0.169 4.176 4.350 -0.008 0.000 0.193 590 E C 1.498 178.007 176.600 -0.151 0.000 0.985 590 E CA 0.933 57.288 56.400 -0.075 0.000 0.814 590 E CB 0.044 29.728 29.700 -0.027 0.000 0.752 590 E HN 0.466 nan 8.360 nan 0.000 0.466 591 H N -0.196 118.811 119.070 -0.104 0.000 2.562 591 H HA 0.088 4.640 4.556 -0.008 0.000 0.267 591 H C 1.747 176.990 175.328 -0.143 0.000 0.959 591 H CA 0.632 56.638 56.048 -0.070 0.000 1.204 591 H CB 0.314 30.093 29.762 0.028 0.000 1.430 591 H HN -0.031 nan 8.280 nan 0.000 0.545 592 K N 1.097 121.364 120.400 -0.222 0.000 2.074 592 K HA -0.178 4.137 4.320 -0.008 0.000 0.209 592 K C 2.114 178.625 176.600 -0.149 0.000 1.048 592 K CA 1.451 57.532 56.287 -0.343 0.000 0.926 592 K CB -0.162 31.939 32.500 -0.665 0.000 0.713 592 K HN 0.260 nan 8.250 nan 0.000 0.444 593 A N 0.473 123.221 122.820 -0.120 0.000 2.067 593 A HA -0.079 4.236 4.320 -0.008 0.000 0.219 593 A C 1.832 179.396 177.584 -0.033 0.000 1.158 593 A CA 1.644 53.638 52.037 -0.072 0.000 0.661 593 A CB -0.307 18.650 19.000 -0.071 0.000 0.801 593 A HN 0.539 nan 8.150 nan 0.000 0.452 594 S N -1.862 113.830 115.700 -0.013 0.000 2.593 594 S HA 0.482 4.948 4.470 -0.008 0.000 0.236 594 S C 0.464 175.108 174.600 0.074 0.000 0.991 594 S CA -0.462 57.756 58.200 0.030 0.000 0.963 594 S CB -0.289 62.926 63.200 0.025 0.000 0.865 594 S HN 0.399 nan 8.310 nan 0.000 0.488 595 M N 1.940 121.578 119.600 0.063 0.000 2.267 595 M HA 0.291 4.766 4.480 -0.008 0.000 0.303 595 M C 0.635 176.985 176.300 0.083 0.000 1.164 595 M CA -0.583 54.778 55.300 0.102 0.000 1.060 595 M CB 0.394 33.052 32.600 0.097 0.000 1.455 595 M HN 0.280 nan 8.290 nan 0.000 0.483 596 H N 3.472 122.563 119.070 0.035 0.000 2.964 596 H HA 0.027 4.578 4.556 -0.009 0.000 0.328 596 H C -1.798 173.508 175.328 -0.038 0.000 1.030 596 H CA -0.649 55.394 56.048 -0.009 0.000 1.445 596 H CB 0.859 30.622 29.762 0.002 0.000 1.449 596 H HN 0.352 nan 8.280 nan 0.000 0.581 597 P HA -0.175 nan 4.420 nan 0.000 0.216 597 P C 1.630 178.887 177.300 -0.071 0.000 1.150 597 P CA 0.831 63.807 63.100 -0.206 0.000 0.837 597 P CB 0.357 31.893 31.700 -0.274 0.000 0.786 598 V N 0.502 120.424 119.914 0.013 0.000 2.270 598 V HA -0.193 3.922 4.120 -0.008 0.000 0.245 598 V C 2.674 178.797 176.094 0.049 0.000 1.043 598 V CA 2.678 65.012 62.300 0.057 0.000 1.014 598 V CB -2.014 29.832 31.823 0.039 0.000 0.645 598 V HN 0.166 nan 8.190 nan 0.000 0.447 599 T N 0.802 115.411 114.554 0.092 0.000 2.684 599 T HA -0.225 4.120 4.350 -0.008 0.000 0.267 599 T C 2.063 176.793 174.700 0.050 0.000 1.036 599 T CA 1.781 63.887 62.100 0.010 0.000 1.148 599 T CB -0.533 68.339 68.868 0.007 0.000 0.863 599 T HN 0.566 nan 8.240 nan 0.000 0.436 600 A N 1.859 124.735 122.820 0.093 0.000 1.933 600 A HA -0.046 4.270 4.320 -0.008 0.000 0.218 600 A C 2.303 179.977 177.584 0.150 0.000 1.175 600 A CA 1.622 53.756 52.037 0.162 0.000 0.628 600 A CB -0.678 18.371 19.000 0.082 0.000 0.814 600 A HN 0.401 nan 8.150 nan 0.000 0.444 601 M N -0.261 119.381 119.600 0.069 0.000 2.086 601 M HA -0.077 4.398 4.480 -0.008 0.000 0.261 601 M C 1.957 178.258 176.300 0.002 0.000 1.067 601 M CA 1.758 57.086 55.300 0.046 0.000 1.116 601 M CB -0.749 31.872 32.600 0.035 0.000 1.348 601 M HN 0.426 nan 8.290 nan 0.000 0.407 602 L N -0.645 120.566 121.223 -0.019 0.000 2.072 602 L HA -0.154 4.181 4.340 -0.008 0.000 0.205 602 L C 2.421 179.220 176.870 -0.118 0.000 1.079 602 L CA 0.571 55.382 54.840 -0.049 0.000 0.752 602 L CB -0.702 41.333 42.059 -0.040 0.000 0.906 602 L HN 0.083 nan 8.230 nan 0.000 0.436 603 V N 0.283 120.087 119.914 -0.183 0.000 2.343 603 V HA -0.215 3.901 4.120 -0.008 0.000 0.247 603 V C 2.662 178.346 176.094 -0.682 0.000 1.051 603 V CA 1.961 64.014 62.300 -0.412 0.000 1.036 603 V CB -1.379 30.131 31.823 -0.521 0.000 0.654 603 V HN 0.570 nan 8.190 nan 0.000 0.451 604 G N -0.145 108.270 108.800 -0.642 0.000 2.529 604 G HA2 -0.334 3.621 3.960 -0.008 0.000 0.219 604 G HA3 -0.334 3.621 3.960 -0.008 0.000 0.219 604 G C 1.665 176.429 174.900 -0.227 0.000 1.177 604 G CA 1.297 46.137 45.100 -0.432 0.000 0.773 604 G HN 0.465 nan 8.290 nan 0.000 0.573 605 K N 0.086 120.410 120.400 -0.128 0.000 2.063 605 K HA -0.100 4.216 4.320 -0.008 0.000 0.208 605 K C 2.254 178.807 176.600 -0.080 0.000 1.048 605 K CA 1.470 57.718 56.287 -0.066 0.000 0.928 605 K CB -0.122 32.365 32.500 -0.022 0.000 0.713 605 K HN 0.183 nan 8.250 nan 0.000 0.442 606 D N 0.431 120.760 120.400 -0.119 0.000 2.117 606 D HA -0.128 4.507 4.640 -0.008 0.000 0.197 606 D C 1.480 177.723 176.300 -0.096 0.000 0.987 606 D CA 1.005 54.950 54.000 -0.092 0.000 0.829 606 D CB 0.008 40.750 40.800 -0.097 0.000 0.961 606 D HN 0.029 nan 8.370 nan 0.000 0.460 607 L N 0.242 121.355 121.223 -0.183 0.000 2.558 607 L HA 0.098 4.434 4.340 -0.008 0.000 0.225 607 L C 0.444 177.274 176.870 -0.067 0.000 1.128 607 L CA 0.388 55.140 54.840 -0.147 0.000 0.868 607 L CB -0.566 41.312 42.059 -0.301 0.000 1.006 607 L HN -0.015 nan 8.230 nan 0.000 0.454 608 K N -0.667 119.695 120.400 -0.063 0.000 3.148 608 K HA -0.155 4.160 4.320 -0.008 0.000 0.267 608 K C -0.124 176.474 176.600 -0.003 0.000 0.996 608 K CA 0.687 56.965 56.287 -0.016 0.000 0.737 608 K CB -2.003 30.506 32.500 0.015 0.000 1.308 608 K HN 0.298 nan 8.250 nan 0.000 0.470 609 V N 0.000 119.898 119.914 -0.027 0.000 2.409 609 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 609 V CA 0.000 62.319 62.300 0.031 0.000 1.235 609 V CB 0.000 31.859 31.823 0.060 0.000 1.184 609 V HN 0.000 nan 8.190 nan 0.000 0.556