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 2zkb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAVKAARYGK DNVRVYKVHK DEKTGVQTVY EMTVCVLLEG EIETSYTKAD DATA SEQUENCE NSVIVATDSI KNTIYITAKQ NPVTPPELFG SILGTHFIEK YNHIHAAHVN DATA SEQUENCE IVCHRWTRMD IDGKPHPHSF IRDSEEKRNV QVDVVEGKGI DIKSSLSGLT DATA SEQUENCE VLKSTNSQFW GFLRDEYTTL KETWDRILST DVDATWQWKN FSGLQEVRSH DATA SEQUENCE VPKFDATWAT AREVTLKTFA EDNSASVQAT MYKMAEQILA RQQLIETVEY DATA SEQUENCE SLPNKHYFEI DLSWHKGLQN TGKNAEVFAP QSDPNGLIKC TVGRS 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 A N 0.797 123.607 122.820 -0.018 0.000 2.539 2 A HA 0.807 5.127 4.320 -0.000 0.000 0.296 2 A C -0.822 176.737 177.584 -0.042 0.000 1.073 2 A CA -0.843 51.181 52.037 -0.022 0.000 0.700 2 A CB 1.656 20.646 19.000 -0.017 0.000 1.296 2 A HN 1.444 nan 8.150 nan 0.000 0.405 3 V N 3.035 122.915 119.914 -0.056 0.000 2.439 3 V HA 0.088 4.208 4.120 -0.000 0.000 0.271 3 V C 1.053 177.098 176.094 -0.082 0.000 1.040 3 V CA 0.413 62.649 62.300 -0.106 0.000 1.002 3 V CB 0.553 32.282 31.823 -0.156 0.000 1.000 3 V HN 0.994 nan 8.190 nan 0.000 0.477 4 K N 3.373 123.722 120.400 -0.084 0.000 2.242 4 K HA 0.432 4.752 4.320 -0.000 0.000 0.200 4 K C 0.522 177.085 176.600 -0.062 0.000 1.050 4 K CA 0.908 57.159 56.287 -0.059 0.000 0.981 4 K CB 0.625 33.095 32.500 -0.050 0.000 0.795 4 K HN 0.746 nan 8.250 nan 0.000 0.477 5 A N 0.536 123.299 122.820 -0.095 0.000 2.589 5 A HA 0.739 5.059 4.320 -0.000 0.000 0.296 5 A C -1.829 175.668 177.584 -0.145 0.000 1.062 5 A CA -0.563 51.424 52.037 -0.084 0.000 0.686 5 A CB 1.853 20.816 19.000 -0.061 0.000 1.282 5 A HN 0.071 nan 8.150 nan 0.000 0.404 6 A N 1.363 124.121 122.820 -0.103 0.000 2.540 6 A HA 0.901 5.221 4.320 -0.000 0.000 0.297 6 A C -0.672 176.946 177.584 0.057 0.000 1.056 6 A CA -0.324 51.639 52.037 -0.123 0.000 0.700 6 A CB 1.279 20.096 19.000 -0.305 0.000 1.280 6 A HN 1.869 nan 8.150 nan 0.000 0.398 7 R N 0.452 121.029 120.500 0.128 0.000 2.643 7 R HA 0.824 5.164 4.340 -0.000 0.000 0.269 7 R C -1.518 174.941 176.300 0.265 0.000 1.037 7 R CA -0.769 55.439 56.100 0.179 0.000 0.894 7 R CB 1.368 31.713 30.300 0.075 0.000 1.238 7 R HN 1.503 nan 8.270 nan 0.000 0.459 8 Y N -1.026 119.290 120.300 0.027 0.000 2.609 8 Y HA 0.857 5.407 4.550 -0.000 0.000 0.336 8 Y C -0.605 175.254 175.900 -0.068 0.000 1.129 8 Y CA -0.243 57.857 58.100 -0.000 0.000 1.040 8 Y CB 1.432 39.902 38.460 0.016 0.000 1.310 8 Y HN 1.102 nan 8.280 nan 0.000 0.460 9 G N 1.658 110.239 108.800 -0.366 0.000 2.441 9 G HA2 0.407 4.367 3.960 -0.000 0.000 0.225 9 G HA3 0.407 4.367 3.960 -0.000 0.000 0.225 9 G C -2.139 172.644 174.900 -0.195 0.000 1.200 9 G CA -1.069 43.751 45.100 -0.467 0.000 0.947 9 G HN 0.609 nan 8.290 nan 0.000 0.484 10 K N 0.463 120.751 120.400 -0.187 0.000 2.345 10 K HA 0.653 4.973 4.320 -0.000 0.000 0.255 10 K C -1.606 174.945 176.600 -0.083 0.000 0.934 10 K CA -0.656 55.569 56.287 -0.104 0.000 0.801 10 K CB 1.895 34.335 32.500 -0.101 0.000 1.137 10 K HN 0.506 nan 8.250 nan 0.000 0.424 11 D N 1.628 122.001 120.400 -0.045 0.000 2.299 11 D HA 0.410 5.050 4.640 -0.000 0.000 0.243 11 D C -0.599 175.698 176.300 -0.006 0.000 0.982 11 D CA 0.125 54.109 54.000 -0.028 0.000 0.924 11 D CB 0.804 41.592 40.800 -0.020 0.000 1.238 11 D HN 0.626 nan 8.370 nan 0.000 0.484 12 N N 0.699 119.405 118.700 0.009 0.000 2.758 12 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 12 N C -0.903 174.634 175.510 0.046 0.000 1.076 12 N CA 0.351 53.421 53.050 0.033 0.000 0.696 12 N CB -1.298 37.206 38.487 0.029 0.000 0.979 12 N HN 0.143 nan 8.380 nan 0.000 0.550 13 V N 1.487 121.425 119.914 0.040 0.000 2.372 13 V HA 0.148 4.268 4.120 -0.000 0.000 0.261 13 V C 1.159 177.324 176.094 0.119 0.000 1.055 13 V CA -0.248 62.084 62.300 0.054 0.000 0.930 13 V CB 0.631 32.438 31.823 -0.026 0.000 1.031 13 V HN 0.075 nan 8.190 nan 0.000 0.479 14 R N 3.635 124.229 120.500 0.158 0.000 2.340 14 R HA 0.641 4.981 4.340 -0.000 0.000 0.300 14 R C -0.980 175.470 176.300 0.251 0.000 1.069 14 R CA -0.387 55.824 56.100 0.184 0.000 0.984 14 R CB 1.438 31.823 30.300 0.141 0.000 1.003 14 R HN 0.502 nan 8.270 nan 0.000 0.459 15 V N 3.764 123.826 119.914 0.247 0.000 2.686 15 V HA 0.280 4.400 4.120 -0.000 0.000 0.306 15 V C -1.275 174.976 176.094 0.261 0.000 1.065 15 V CA -1.000 61.459 62.300 0.264 0.000 0.894 15 V CB 1.606 33.563 31.823 0.223 0.000 1.004 15 V HN 0.671 nan 8.190 nan 0.000 0.424 16 Y N 3.996 124.349 120.300 0.087 0.000 2.446 16 Y HA 0.771 5.321 4.550 -0.000 0.000 0.345 16 Y C -0.501 175.418 175.900 0.032 0.000 0.984 16 Y CA -0.880 57.261 58.100 0.067 0.000 1.058 16 Y CB 1.827 40.307 38.460 0.033 0.000 1.220 16 Y HN 0.651 nan 8.280 nan 0.000 0.455 17 K N 5.283 125.456 120.400 -0.378 0.000 2.468 17 K HA 0.670 4.990 4.320 -0.000 0.000 0.252 17 K C -2.313 173.996 176.600 -0.486 0.000 0.932 17 K CA -0.927 55.202 56.287 -0.265 0.000 0.794 17 K CB 2.266 34.695 32.500 -0.118 0.000 1.241 17 K HN 0.623 nan 8.250 nan 0.000 0.428 18 V N 4.208 123.962 119.914 -0.266 0.000 2.513 18 V HA 0.401 4.521 4.120 -0.000 0.000 0.299 18 V C -1.121 174.991 176.094 0.030 0.000 1.035 18 V CA -0.429 61.766 62.300 -0.174 0.000 0.889 18 V CB 1.507 33.307 31.823 -0.038 0.000 0.988 18 V HN 0.895 nan 8.190 nan 0.000 0.440 19 H N 6.160 125.226 119.070 -0.006 0.000 2.466 19 H HA 0.522 5.078 4.556 -0.000 0.000 0.338 19 H C -1.070 174.279 175.328 0.035 0.000 1.091 19 H CA -0.761 55.311 56.048 0.041 0.000 1.207 19 H CB 1.556 31.383 29.762 0.108 0.000 1.466 19 H HN 0.655 nan 8.280 nan 0.000 0.493 20 K N 4.277 124.354 120.400 -0.538 0.000 2.394 20 K HA 0.103 4.423 4.320 -0.000 0.000 0.260 20 K C -0.725 175.603 176.600 -0.453 0.000 0.967 20 K CA -0.839 55.247 56.287 -0.336 0.000 0.855 20 K CB 1.761 34.166 32.500 -0.158 0.000 1.101 20 K HN 0.532 nan 8.250 nan 0.000 0.433 21 D N 3.198 123.454 120.400 -0.240 0.000 2.339 21 D HA 0.003 4.643 4.640 -0.000 0.000 0.256 21 D C 0.280 176.550 176.300 -0.051 0.000 1.214 21 D CA 0.345 54.295 54.000 -0.084 0.000 0.877 21 D CB 0.953 41.791 40.800 0.064 0.000 1.111 21 D HN 0.513 nan 8.370 nan 0.000 0.478 22 E N 2.486 122.657 120.200 -0.048 0.000 2.107 22 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 22 E C 1.510 178.104 176.600 -0.011 0.000 0.982 22 E CA 1.123 57.506 56.400 -0.030 0.000 0.809 22 E CB 0.365 30.049 29.700 -0.028 0.000 0.756 22 E HN 0.422 nan 8.360 nan 0.000 0.459 23 K N 0.008 120.408 120.400 0.000 0.000 2.025 23 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 23 K C 2.287 178.890 176.600 0.005 0.000 1.049 23 K CA 1.858 58.148 56.287 0.005 0.000 0.933 23 K CB -0.398 32.110 32.500 0.013 0.000 0.714 23 K HN 0.174 nan 8.250 nan 0.000 0.438 24 T N -3.614 110.947 114.554 0.011 0.000 3.037 24 T HA 0.246 4.596 4.350 -0.000 0.000 0.251 24 T C 1.586 176.288 174.700 0.003 0.000 1.079 24 T CA 0.309 62.414 62.100 0.009 0.000 1.067 24 T CB 0.350 69.230 68.868 0.019 0.000 0.948 24 T HN 0.352 nan 8.240 nan 0.000 0.496 25 G N 1.006 109.810 108.800 0.006 0.000 2.184 25 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 25 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 25 G C 0.104 175.024 174.900 0.033 0.000 0.975 25 G CA 0.112 45.219 45.100 0.013 0.000 0.642 25 G HN 0.727 nan 8.290 nan 0.000 0.536 26 V N 1.371 121.306 119.914 0.035 0.000 2.583 26 V HA 0.434 4.554 4.120 -0.000 0.000 0.287 26 V C 0.592 176.749 176.094 0.105 0.000 1.051 26 V CA 0.119 62.455 62.300 0.060 0.000 1.010 26 V CB 1.501 33.359 31.823 0.057 0.000 0.988 26 V HN 0.466 nan 8.190 nan 0.000 0.478 27 Q N 2.360 122.258 119.800 0.163 0.000 2.345 27 Q HA 0.628 4.967 4.340 -0.000 0.000 0.268 27 Q C -0.910 175.274 176.000 0.306 0.000 1.054 27 Q CA -0.630 55.294 55.803 0.202 0.000 0.835 27 Q CB 2.460 31.327 28.738 0.214 0.000 1.339 27 Q HN 0.737 nan 8.270 nan 0.000 0.447 28 T N 1.049 115.708 114.554 0.175 0.000 2.881 28 T HA 0.485 4.835 4.350 -0.000 0.000 0.290 28 T C -0.565 173.873 174.700 -0.436 0.000 1.000 28 T CA -0.675 61.406 62.100 -0.032 0.000 0.978 28 T CB 1.364 70.212 68.868 -0.033 0.000 0.997 28 T HN 0.459 nan 8.240 nan 0.000 0.443 29 V N 1.001 120.376 119.914 -0.898 0.000 2.769 29 V HA 0.847 4.967 4.120 -0.000 0.000 0.312 29 V C -1.714 173.745 176.094 -1.060 0.000 1.058 29 V CA -0.999 60.710 62.300 -0.985 0.000 0.952 29 V CB 1.248 32.417 31.823 -1.090 0.000 1.019 29 V HN 0.821 nan 8.190 nan 0.000 0.445 30 Y N 0.855 120.903 120.300 -0.420 0.000 2.442 30 Y HA 0.748 5.298 4.550 -0.000 0.000 0.344 30 Y C -0.043 175.791 175.900 -0.110 0.000 0.976 30 Y CA -0.556 57.423 58.100 -0.201 0.000 1.040 30 Y CB 2.136 40.458 38.460 -0.229 0.000 1.228 30 Y HN 0.878 nan 8.280 nan 0.000 0.451 31 E N 5.024 125.370 120.200 0.244 0.000 2.272 31 E HA 0.713 5.063 4.350 -0.000 0.000 0.269 31 E C -1.322 175.449 176.600 0.284 0.000 0.877 31 E CA -0.876 55.717 56.400 0.322 0.000 0.755 31 E CB 1.540 31.567 29.700 0.546 0.000 1.192 31 E HN 0.739 nan 8.360 nan 0.000 0.422 32 M N 0.653 120.413 119.600 0.267 0.000 2.618 32 M HA 0.603 5.083 4.480 -0.000 0.000 0.281 32 M C -1.303 175.138 176.300 0.235 0.000 1.267 32 M CA -0.823 54.578 55.300 0.167 0.000 0.845 32 M CB 2.296 34.930 32.600 0.057 0.000 1.732 32 M HN 0.222 nan 8.290 nan 0.000 0.461 33 T N 1.527 116.175 114.554 0.156 0.000 2.812 33 T HA 0.676 5.026 4.350 -0.000 0.000 0.282 33 T C -0.806 173.941 174.700 0.079 0.000 0.990 33 T CA -0.526 61.671 62.100 0.161 0.000 0.960 33 T CB 1.907 70.905 68.868 0.217 0.000 0.948 33 T HN 0.509 nan 8.240 nan 0.000 0.438 34 V N 2.132 122.092 119.914 0.077 0.000 2.680 34 V HA 0.642 4.762 4.120 -0.000 0.000 0.309 34 V C -0.270 175.830 176.094 0.010 0.000 1.052 34 V CA -0.868 61.463 62.300 0.051 0.000 0.908 34 V CB 1.864 33.740 31.823 0.089 0.000 1.001 34 V HN 1.082 nan 8.190 nan 0.000 0.431 35 C N 5.091 124.381 119.300 -0.016 0.000 2.441 35 C HA 0.870 5.330 4.460 -0.000 0.000 0.318 35 C C -0.729 174.216 174.990 -0.075 0.000 1.222 35 C CA -0.147 58.844 59.018 -0.046 0.000 1.474 35 C CB 0.786 28.502 27.740 -0.039 0.000 2.125 35 C HN 0.729 nan 8.230 nan 0.000 0.479 36 V N 7.276 127.114 119.914 -0.128 0.000 2.483 36 V HA 0.521 4.641 4.120 -0.000 0.000 0.297 36 V C -0.513 175.417 176.094 -0.273 0.000 1.027 36 V CA -0.313 61.865 62.300 -0.203 0.000 0.855 36 V CB 1.569 33.223 31.823 -0.281 0.000 0.995 36 V HN 0.804 nan 8.190 nan 0.000 0.424 37 L N 5.821 126.915 121.223 -0.215 0.000 2.362 37 L HA 0.652 4.992 4.340 -0.000 0.000 0.275 37 L C -0.769 175.970 176.870 -0.218 0.000 0.998 37 L CA -0.523 54.184 54.840 -0.221 0.000 0.820 37 L CB 2.019 44.035 42.059 -0.072 0.000 1.270 37 L HN 0.402 nan 8.230 nan 0.000 0.415 38 L N 2.390 123.391 121.223 -0.371 0.000 2.331 38 L HA 0.602 4.942 4.340 -0.000 0.000 0.275 38 L C -0.340 176.498 176.870 -0.054 0.000 1.022 38 L CA -0.666 53.997 54.840 -0.294 0.000 0.812 38 L CB 1.928 43.709 42.059 -0.463 0.000 1.257 38 L HN 0.601 nan 8.230 nan 0.000 0.435 39 E N 0.318 120.510 120.200 -0.013 0.000 2.312 39 E HA 0.797 5.147 4.350 -0.000 0.000 0.267 39 E C -0.356 176.256 176.600 0.019 0.000 0.894 39 E CA -0.689 55.755 56.400 0.073 0.000 0.773 39 E CB 2.828 32.603 29.700 0.125 0.000 1.241 39 E HN 0.781 nan 8.360 nan 0.000 0.432 40 G N 0.855 109.689 108.800 0.057 0.000 2.452 40 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.224 40 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.224 40 G C -1.294 173.667 174.900 0.102 0.000 1.208 40 G CA -0.861 44.250 45.100 0.019 0.000 0.946 40 G HN 0.420 nan 8.290 nan 0.000 0.481 41 E N 1.209 121.465 120.200 0.093 0.000 1.979 41 E HA 0.313 4.663 4.350 -0.000 0.000 0.285 41 E C 0.810 177.520 176.600 0.183 0.000 1.188 41 E CA 0.011 56.511 56.400 0.168 0.000 1.214 41 E CB -0.214 29.609 29.700 0.205 0.000 1.210 41 E HN 0.481 nan 8.360 nan 0.000 0.477 42 I N -2.341 118.325 120.570 0.159 0.000 4.147 42 I HA 0.200 4.370 4.170 -0.000 0.000 0.329 42 I C 0.805 177.037 176.117 0.193 0.000 1.424 42 I CA -0.310 61.085 61.300 0.158 0.000 1.127 42 I CB 0.481 38.572 38.000 0.150 0.000 1.128 42 I HN -0.061 nan 8.210 nan 0.000 0.417 43 E N 2.108 122.409 120.200 0.168 0.000 2.130 43 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 43 E C 2.216 178.927 176.600 0.185 0.000 0.998 43 E CA 2.466 58.971 56.400 0.175 0.000 0.806 43 E CB -0.591 29.154 29.700 0.076 0.000 0.738 43 E HN 0.717 nan 8.360 nan 0.000 0.459 44 T N -1.570 113.044 114.554 0.101 0.000 3.007 44 T HA -0.130 4.220 4.350 -0.000 0.000 0.270 44 T C 1.931 176.639 174.700 0.013 0.000 1.107 44 T CA 1.070 63.201 62.100 0.052 0.000 1.118 44 T CB -0.425 68.455 68.868 0.021 0.000 0.889 44 T HN 0.227 nan 8.240 nan 0.000 0.506 45 S N 0.540 116.223 115.700 -0.028 0.000 2.402 45 S HA -0.099 4.371 4.470 -0.000 0.000 0.229 45 S C 1.734 176.202 174.600 -0.220 0.000 1.021 45 S CA 0.502 58.593 58.200 -0.181 0.000 0.974 45 S CB -0.904 62.085 63.200 -0.352 0.000 0.800 45 S HN 0.644 nan 8.310 nan 0.000 0.484 46 Y N 2.631 122.891 120.300 -0.067 0.000 2.269 46 Y HA 0.039 4.588 4.550 -0.000 0.000 0.294 46 Y C 3.307 179.185 175.900 -0.036 0.000 1.120 46 Y CA 1.313 59.382 58.100 -0.052 0.000 1.159 46 Y CB -0.793 37.642 38.460 -0.042 0.000 1.024 46 Y HN 0.527 nan 8.280 nan 0.000 0.532 47 T N -3.163 111.473 114.554 0.137 0.000 3.044 47 T HA 0.068 4.418 4.350 -0.000 0.000 0.255 47 T C 1.245 175.964 174.700 0.032 0.000 1.073 47 T CA 0.579 62.722 62.100 0.072 0.000 1.125 47 T CB 0.115 69.018 68.868 0.058 0.000 0.908 47 T HN -0.014 nan 8.240 nan 0.000 0.480 48 K N 0.793 121.203 120.400 0.017 0.000 2.447 48 K HA 0.620 4.940 4.320 -0.000 0.000 0.205 48 K C 0.874 177.463 176.600 -0.020 0.000 1.059 48 K CA 0.365 56.651 56.287 -0.001 0.000 1.065 48 K CB 0.754 33.254 32.500 -0.001 0.000 0.885 48 K HN 0.415 nan 8.250 nan 0.000 0.545 49 A N 2.300 125.099 122.820 -0.034 0.000 2.783 49 A HA -0.213 4.107 4.320 -0.000 0.000 0.292 49 A C -0.098 177.448 177.584 -0.063 0.000 1.495 49 A CA 1.221 53.223 52.037 -0.058 0.000 0.787 49 A CB -2.056 16.917 19.000 -0.045 0.000 1.017 49 A HN 0.375 nan 8.150 nan 0.000 0.516 50 D N -0.067 120.295 120.400 -0.064 0.000 2.468 50 D HA 0.390 5.030 4.640 -0.000 0.000 0.218 50 D C 0.947 177.193 176.300 -0.090 0.000 1.155 50 D CA -0.401 53.562 54.000 -0.062 0.000 0.924 50 D CB 0.030 40.804 40.800 -0.044 0.000 1.029 50 D HN 0.256 nan 8.370 nan 0.000 0.515 51 N N 1.287 119.932 118.700 -0.091 0.000 2.550 51 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 51 N C 1.661 177.118 175.510 -0.089 0.000 1.110 51 N CA 0.407 53.392 53.050 -0.108 0.000 0.912 51 N CB 0.064 38.493 38.487 -0.097 0.000 0.968 51 N HN 0.492 nan 8.380 nan 0.000 0.448 52 S N -0.065 115.590 115.700 -0.075 0.000 2.442 52 S HA -0.103 4.367 4.470 -0.000 0.000 0.236 52 S C 1.820 176.361 174.600 -0.099 0.000 1.007 52 S CA 1.085 59.242 58.200 -0.073 0.000 0.965 52 S CB -0.545 62.614 63.200 -0.069 0.000 0.773 52 S HN 0.172 nan 8.310 nan 0.000 0.504 53 V N -1.377 118.477 119.914 -0.099 0.000 3.649 53 V HA 0.468 4.588 4.120 -0.000 0.000 0.275 53 V C 0.657 176.793 176.094 0.069 0.000 1.281 53 V CA -0.232 62.018 62.300 -0.083 0.000 1.143 53 V CB -0.984 30.825 31.823 -0.023 0.000 0.892 53 V HN 0.464 nan 8.190 nan 0.000 0.441 54 I N 1.604 122.148 120.570 -0.042 0.000 2.312 54 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 54 I C -0.188 175.931 176.117 0.003 0.000 1.031 54 I CA -0.543 60.710 61.300 -0.078 0.000 1.293 54 I CB 1.623 39.494 38.000 -0.215 0.000 1.403 54 I HN -0.066 nan 8.210 nan 0.000 0.484 55 V N 7.176 127.121 119.914 0.051 0.000 2.415 55 V HA 0.173 4.293 4.120 -0.000 0.000 0.267 55 V C 0.977 177.128 176.094 0.095 0.000 1.042 55 V CA -0.476 61.802 62.300 -0.037 0.000 1.000 55 V CB 0.621 32.271 31.823 -0.289 0.000 1.015 55 V HN 0.856 nan 8.190 nan 0.000 0.478 56 A N 4.404 127.260 122.820 0.061 0.000 2.531 56 A HA 0.268 4.588 4.320 -0.000 0.000 0.236 56 A C 1.702 179.336 177.584 0.083 0.000 1.062 56 A CA 0.477 52.560 52.037 0.078 0.000 0.760 56 A CB 0.159 19.185 19.000 0.043 0.000 0.995 56 A HN 1.101 nan 8.150 nan 0.000 0.501 57 T N -0.569 114.043 114.554 0.097 0.000 2.833 57 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 57 T C 1.246 175.949 174.700 0.005 0.000 1.054 57 T CA 1.960 64.074 62.100 0.024 0.000 1.135 57 T CB -0.470 68.418 68.868 0.034 0.000 0.869 57 T HN 0.723 nan 8.240 nan 0.000 0.466 58 D N 1.261 121.677 120.400 0.027 0.000 2.149 58 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 58 D C 2.223 178.547 176.300 0.040 0.000 0.990 58 D CA 1.403 55.421 54.000 0.030 0.000 0.839 58 D CB -0.314 40.510 40.800 0.040 0.000 0.948 58 D HN 0.448 nan 8.370 nan 0.000 0.460 59 S N -0.585 115.149 115.700 0.058 0.000 2.402 59 S HA -0.086 4.383 4.470 -0.000 0.000 0.229 59 S C 2.060 176.731 174.600 0.120 0.000 1.021 59 S CA 0.522 58.778 58.200 0.092 0.000 0.974 59 S CB -0.211 63.057 63.200 0.113 0.000 0.800 59 S HN 0.348 nan 8.310 nan 0.000 0.484 60 I N 1.653 122.275 120.570 0.088 0.000 2.179 60 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 60 I C 2.561 178.697 176.117 0.032 0.000 1.088 60 I CA 1.242 62.608 61.300 0.110 0.000 1.357 60 I CB -0.303 37.617 38.000 -0.134 0.000 1.051 60 I HN 0.261 nan 8.210 nan 0.000 0.409 61 K N 1.152 121.514 120.400 -0.062 0.000 2.044 61 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 61 K C 1.957 178.370 176.600 -0.312 0.000 1.049 61 K CA 1.967 58.127 56.287 -0.212 0.000 0.927 61 K CB -0.100 32.313 32.500 -0.146 0.000 0.713 61 K HN 0.260 nan 8.250 nan 0.000 0.443 62 N N 0.252 118.909 118.700 -0.071 0.000 2.104 62 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 62 N C 1.721 177.242 175.510 0.019 0.000 1.024 62 N CA 1.921 55.000 53.050 0.048 0.000 0.853 62 N CB -0.804 37.743 38.487 0.100 0.000 1.008 62 N HN 0.282 nan 8.380 nan 0.000 0.424 63 T N 1.695 116.255 114.554 0.009 0.000 2.788 63 T HA -0.001 4.349 4.350 -0.000 0.000 0.268 63 T C 2.104 176.760 174.700 -0.074 0.000 1.044 63 T CA 0.637 62.702 62.100 -0.058 0.000 1.139 63 T CB -0.154 68.690 68.868 -0.039 0.000 0.867 63 T HN 0.201 nan 8.240 nan 0.000 0.454 64 I N -0.089 120.446 120.570 -0.058 0.000 2.179 64 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 64 I C 2.166 178.337 176.117 0.091 0.000 1.088 64 I CA 1.412 62.702 61.300 -0.017 0.000 1.357 64 I CB -0.395 37.544 38.000 -0.102 0.000 1.051 64 I HN 0.210 nan 8.210 nan 0.000 0.409 65 Y N 0.614 120.967 120.300 0.088 0.000 2.200 65 Y HA -0.169 4.381 4.550 -0.000 0.000 0.290 65 Y C 2.407 178.333 175.900 0.044 0.000 1.137 65 Y CA 0.979 59.120 58.100 0.068 0.000 1.163 65 Y CB -0.919 37.572 38.460 0.052 0.000 0.988 65 Y HN 0.079 nan 8.280 nan 0.000 0.518 66 I N -0.629 120.047 120.570 0.177 0.000 2.179 66 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 66 I C 2.177 178.317 176.117 0.039 0.000 1.088 66 I CA 1.863 63.206 61.300 0.071 0.000 1.357 66 I CB -0.655 37.350 38.000 0.008 0.000 1.051 66 I HN 0.186 nan 8.210 nan 0.000 0.409 67 T N 0.692 115.257 114.554 0.018 0.000 2.746 67 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 67 T C 2.028 176.865 174.700 0.229 0.000 1.039 67 T CA 1.417 63.546 62.100 0.048 0.000 1.142 67 T CB -0.350 68.482 68.868 -0.060 0.000 0.866 67 T HN 0.483 nan 8.240 nan 0.000 0.444 68 A N 1.443 124.426 122.820 0.271 0.000 1.972 68 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 68 A C 2.185 179.776 177.584 0.012 0.000 1.169 68 A CA 1.829 53.908 52.037 0.070 0.000 0.635 68 A CB -0.443 18.555 19.000 -0.004 0.000 0.810 68 A HN 0.355 nan 8.150 nan 0.000 0.446 69 K N 0.156 120.588 120.400 0.053 0.000 2.097 69 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 69 K C 1.818 178.427 176.600 0.014 0.000 1.050 69 K CA 1.800 58.102 56.287 0.026 0.000 0.938 69 K CB -0.246 32.276 32.500 0.036 0.000 0.718 69 K HN 0.592 nan 8.250 nan 0.000 0.442 70 Q N -0.205 119.608 119.800 0.021 0.000 2.319 70 Q HA 0.162 4.502 4.340 -0.000 0.000 0.202 70 Q C -0.418 175.588 176.000 0.011 0.000 0.896 70 Q CA 0.011 55.820 55.803 0.010 0.000 0.942 70 Q CB 0.524 29.262 28.738 -0.001 0.000 1.083 70 Q HN 0.233 nan 8.270 nan 0.000 0.510 71 N N 0.587 119.301 118.700 0.024 0.000 2.525 71 N HA 0.372 5.112 4.740 -0.000 0.000 0.270 71 N C -2.932 172.562 175.510 -0.028 0.000 1.321 71 N CA -1.526 51.541 53.050 0.028 0.000 0.797 71 N CB 1.937 40.487 38.487 0.106 0.000 1.529 71 N HN -0.219 nan 8.380 nan 0.000 0.491 72 P HA 0.049 nan 4.420 nan 0.000 0.271 72 P C 0.953 178.114 177.300 -0.232 0.000 1.216 72 P CA -0.300 62.708 63.100 -0.154 0.000 0.776 72 P CB 0.670 32.296 31.700 -0.123 0.000 0.881 73 V N -0.652 118.969 119.914 -0.488 0.000 3.647 73 V HA 0.206 4.326 4.120 -0.000 0.000 0.279 73 V C 0.525 176.311 176.094 -0.515 0.000 1.314 73 V CA 0.517 62.381 62.300 -0.726 0.000 1.125 73 V CB -0.380 30.897 31.823 -0.911 0.000 0.907 73 V HN 0.545 nan 8.190 nan 0.000 0.434 74 T N 2.131 116.418 114.554 -0.445 0.000 2.900 74 T HA 0.602 4.952 4.350 -0.000 0.000 0.295 74 T C -2.956 171.648 174.700 -0.159 0.000 1.044 74 T CA -1.515 60.397 62.100 -0.315 0.000 0.995 74 T CB 2.101 70.720 68.868 -0.415 0.000 1.072 74 T HN 0.316 nan 8.240 nan 0.000 0.473 75 P HA 0.274 nan 4.420 nan 0.000 0.272 75 P C -2.178 175.050 177.300 -0.119 0.000 1.230 75 P CA -1.335 61.721 63.100 -0.073 0.000 0.788 75 P CB 0.405 32.129 31.700 0.041 0.000 0.949 76 P HA -0.138 nan 4.420 nan 0.000 0.220 76 P C 1.069 178.280 177.300 -0.148 0.000 1.148 76 P CA 1.330 64.380 63.100 -0.084 0.000 0.803 76 P CB 0.202 31.846 31.700 -0.093 0.000 0.782 77 E N -0.109 119.889 120.200 -0.337 0.000 2.118 77 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 77 E C 1.981 178.285 176.600 -0.493 0.000 0.992 77 E CA 0.861 56.897 56.400 -0.606 0.000 0.804 77 E CB -1.057 27.763 29.700 -1.467 0.000 0.741 77 E HN 0.171 nan 8.360 nan 0.000 0.458 78 L N -0.422 120.587 121.223 -0.356 0.000 2.044 78 L HA -0.023 4.317 4.340 -0.000 0.000 0.205 78 L C 2.005 178.824 176.870 -0.085 0.000 1.075 78 L CA 1.480 56.212 54.840 -0.180 0.000 0.747 78 L CB -0.590 41.425 42.059 -0.073 0.000 0.903 78 L HN 0.128 nan 8.230 nan 0.000 0.435 79 F N 0.715 120.556 119.950 -0.181 0.000 2.126 79 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 79 F C 2.161 177.892 175.800 -0.116 0.000 1.096 79 F CA 1.688 59.603 58.000 -0.142 0.000 1.255 79 F CB -1.007 37.906 39.000 -0.146 0.000 0.997 79 F HN 0.146 nan 8.300 nan 0.000 0.479 80 G N -1.067 107.600 108.800 -0.221 0.000 2.422 80 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 80 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 80 G C 1.811 176.565 174.900 -0.243 0.000 1.146 80 G CA 0.940 45.874 45.100 -0.277 0.000 0.769 80 G HN 0.435 nan 8.290 nan 0.000 0.547 81 S N 0.441 116.019 115.700 -0.202 0.000 2.368 81 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 81 S C 2.269 176.783 174.600 -0.144 0.000 1.029 81 S CA 0.743 58.853 58.200 -0.149 0.000 0.988 81 S CB -0.184 62.929 63.200 -0.145 0.000 0.838 81 S HN 0.388 nan 8.310 nan 0.000 0.462 82 I N 1.028 121.490 120.570 -0.180 0.000 2.179 82 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 82 I C 2.310 178.309 176.117 -0.196 0.000 1.088 82 I CA 0.862 62.064 61.300 -0.163 0.000 1.357 82 I CB -0.318 37.598 38.000 -0.140 0.000 1.051 82 I HN 0.235 nan 8.210 nan 0.000 0.409 83 L N 1.112 122.126 121.223 -0.348 0.000 2.046 83 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 83 L C 2.324 179.186 176.870 -0.014 0.000 1.077 83 L CA 2.224 56.889 54.840 -0.292 0.000 0.747 83 L CB -1.240 40.507 42.059 -0.519 0.000 0.896 83 L HN 0.192 nan 8.230 nan 0.000 0.432 84 G N -2.205 106.580 108.800 -0.025 0.000 2.402 84 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 84 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 84 G C 1.442 176.386 174.900 0.073 0.000 1.162 84 G CA 1.048 46.190 45.100 0.070 0.000 0.777 84 G HN 0.415 nan 8.290 nan 0.000 0.539 85 T N 0.068 114.621 114.554 -0.002 0.000 2.788 85 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 85 T C 2.005 176.683 174.700 -0.037 0.000 1.044 85 T CA 1.634 63.724 62.100 -0.017 0.000 1.139 85 T CB -0.353 68.492 68.868 -0.037 0.000 0.867 85 T HN 0.600 nan 8.240 nan 0.000 0.454 86 H N 0.535 119.511 119.070 -0.157 0.000 2.319 86 H HA -0.126 4.430 4.556 -0.000 0.000 0.297 86 H C 1.767 176.939 175.328 -0.259 0.000 1.097 86 H CA 1.854 57.737 56.048 -0.275 0.000 1.285 86 H CB -0.560 28.927 29.762 -0.457 0.000 1.368 86 H HN 0.380 nan 8.280 nan 0.000 0.495 87 F N 0.318 120.227 119.950 -0.069 0.000 2.186 87 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 87 F C 2.540 178.303 175.800 -0.061 0.000 1.090 87 F CA 1.349 59.334 58.000 -0.025 0.000 1.307 87 F CB -0.413 38.615 39.000 0.047 0.000 1.019 87 F HN 0.358 nan 8.300 nan 0.000 0.489 88 I N -2.216 118.401 120.570 0.078 0.000 2.617 88 I HA -0.078 4.092 4.170 -0.000 0.000 0.256 88 I C 1.782 177.879 176.117 -0.034 0.000 1.167 88 I CA 1.414 62.730 61.300 0.026 0.000 1.469 88 I CB -0.586 37.430 38.000 0.027 0.000 1.098 88 I HN 0.089 nan 8.210 nan 0.000 0.436 89 E N 1.464 121.596 120.200 -0.113 0.000 2.122 89 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 89 E C 1.917 178.371 176.600 -0.244 0.000 0.977 89 E CA 0.717 57.029 56.400 -0.147 0.000 0.820 89 E CB 0.060 29.673 29.700 -0.145 0.000 0.770 89 E HN 0.343 nan 8.360 nan 0.000 0.462 90 K N 0.316 120.445 120.400 -0.451 0.000 2.103 90 K HA -0.058 4.261 4.320 -0.000 0.000 0.204 90 K C -0.265 175.923 176.600 -0.687 0.000 1.052 90 K CA 0.950 56.816 56.287 -0.700 0.000 0.945 90 K CB 0.070 31.851 32.500 -1.199 0.000 0.722 90 K HN -0.025 nan 8.250 nan 0.000 0.443 91 Y N 1.091 121.335 120.300 -0.093 0.000 2.334 91 Y HA 0.334 4.884 4.550 -0.000 0.000 0.336 91 Y C 0.699 176.593 175.900 -0.011 0.000 0.960 91 Y CA -1.043 57.053 58.100 -0.005 0.000 1.164 91 Y CB 1.373 39.819 38.460 -0.024 0.000 1.155 91 Y HN -0.011 nan 8.280 nan 0.000 0.478 92 N N 1.307 120.128 118.700 0.202 0.000 2.149 92 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 92 N C 1.499 177.072 175.510 0.105 0.000 1.019 92 N CA 1.605 54.744 53.050 0.148 0.000 0.857 92 N CB -0.077 38.492 38.487 0.137 0.000 0.997 92 N HN 0.783 nan 8.380 nan 0.000 0.426 93 H N -0.680 118.349 119.070 -0.069 0.000 2.539 93 H HA 0.188 4.744 4.556 -0.000 0.000 0.269 93 H C 0.232 175.253 175.328 -0.512 0.000 0.980 93 H CA -0.228 55.680 56.048 -0.234 0.000 1.152 93 H CB 0.151 29.877 29.762 -0.061 0.000 1.407 93 H HN -0.023 nan 8.280 nan 0.000 0.564 94 I N 3.079 123.209 120.570 -0.734 0.000 2.325 94 I HA 0.078 4.248 4.170 -0.000 0.000 0.291 94 I C 0.510 176.374 176.117 -0.422 0.000 1.019 94 I CA -0.387 60.586 61.300 -0.546 0.000 1.302 94 I CB 1.024 38.844 38.000 -0.300 0.000 1.401 94 I HN 0.304 nan 8.210 nan 0.000 0.485 95 H N 4.436 123.481 119.070 -0.042 0.000 2.986 95 H HA 0.526 5.081 4.556 -0.000 0.000 0.267 95 H C 0.236 175.534 175.328 -0.050 0.000 1.072 95 H CA 0.015 56.050 56.048 -0.023 0.000 1.202 95 H CB 1.350 31.112 29.762 -0.001 0.000 1.535 95 H HN 0.619 nan 8.280 nan 0.000 0.522 96 A N 0.762 123.574 122.820 -0.012 0.000 2.520 96 A HA 0.759 5.079 4.320 -0.000 0.000 0.298 96 A C -1.161 176.246 177.584 -0.295 0.000 1.051 96 A CA -0.159 51.785 52.037 -0.155 0.000 0.690 96 A CB 1.570 20.479 19.000 -0.152 0.000 1.281 96 A HN 0.201 nan 8.150 nan 0.000 0.402 97 A N 1.820 124.401 122.820 -0.399 0.000 2.393 97 A HA 0.777 5.097 4.320 -0.000 0.000 0.306 97 A C -1.196 176.083 177.584 -0.509 0.000 1.050 97 A CA -0.538 51.273 52.037 -0.377 0.000 0.724 97 A CB 0.940 19.861 19.000 -0.132 0.000 1.248 97 A HN 0.836 nan 8.150 nan 0.000 0.424 98 H N 1.740 120.744 119.070 -0.111 0.000 2.587 98 H HA 0.473 5.029 4.556 -0.000 0.000 0.325 98 H C -1.192 174.072 175.328 -0.107 0.000 1.012 98 H CA -0.391 55.603 56.048 -0.090 0.000 1.213 98 H CB 1.572 31.283 29.762 -0.085 0.000 1.431 98 H HN 0.336 nan 8.280 nan 0.000 0.492 99 V N 4.301 124.215 119.914 -0.000 0.000 2.409 99 V HA 0.188 4.308 4.120 -0.000 0.000 0.291 99 V C 0.338 176.411 176.094 -0.034 0.000 1.020 99 V CA -0.849 61.425 62.300 -0.044 0.000 0.848 99 V CB 1.875 33.651 31.823 -0.079 0.000 0.990 99 V HN 0.703 nan 8.190 nan 0.000 0.430 100 N N 5.074 123.752 118.700 -0.035 0.000 2.342 100 N HA 0.620 5.359 4.740 -0.000 0.000 0.293 100 N C -1.501 173.991 175.510 -0.030 0.000 1.026 100 N CA -0.399 52.629 53.050 -0.038 0.000 0.857 100 N CB 1.868 40.331 38.487 -0.038 0.000 1.256 100 N HN 0.604 nan 8.380 nan 0.000 0.484 101 I N 2.566 123.113 120.570 -0.037 0.000 2.498 101 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 101 I C -0.515 175.557 176.117 -0.075 0.000 1.032 101 I CA -0.974 60.311 61.300 -0.025 0.000 1.073 101 I CB 2.292 40.297 38.000 0.010 0.000 1.251 101 I HN 0.110 nan 8.210 nan 0.000 0.426 102 V N 5.025 124.876 119.914 -0.106 0.000 2.384 102 V HA 0.311 4.431 4.120 -0.000 0.000 0.287 102 V C -0.348 175.533 176.094 -0.355 0.000 1.020 102 V CA -0.513 61.658 62.300 -0.215 0.000 0.850 102 V CB 1.497 33.187 31.823 -0.221 0.000 0.987 102 V HN 0.800 nan 8.190 nan 0.000 0.436 103 C N 5.316 124.420 119.300 -0.326 0.000 2.295 103 C HA 0.526 4.986 4.460 -0.000 0.000 0.331 103 C C 0.249 175.004 174.990 -0.392 0.000 1.280 103 C CA -0.804 58.033 59.018 -0.301 0.000 1.746 103 C CB -0.428 27.204 27.740 -0.181 0.000 2.328 103 C HN 0.784 nan 8.230 nan 0.000 0.521 104 H N 1.724 120.742 119.070 -0.086 0.000 2.467 104 H HA 0.341 4.897 4.556 -0.000 0.000 0.331 104 H C 0.068 175.246 175.328 -0.249 0.000 1.120 104 H CA -0.170 55.769 56.048 -0.182 0.000 1.270 104 H CB 0.941 30.562 29.762 -0.235 0.000 1.466 104 H HN 0.530 nan 8.280 nan 0.000 0.504 105 R N 1.938 122.337 120.500 -0.168 0.000 2.316 105 R HA 0.077 4.417 4.340 -0.000 0.000 0.314 105 R C -0.673 175.444 176.300 -0.305 0.000 1.069 105 R CA 0.152 56.160 56.100 -0.154 0.000 0.959 105 R CB 0.555 30.819 30.300 -0.061 0.000 0.987 105 R HN 0.532 nan 8.270 nan 0.000 0.446 106 W N 2.206 123.514 121.300 0.013 0.000 2.466 106 W HA 0.216 4.876 4.660 -0.000 0.000 0.303 106 W C -0.457 176.130 176.519 0.114 0.000 0.999 106 W CA -0.677 56.680 57.345 0.020 0.000 1.437 106 W CB 2.044 31.397 29.460 -0.177 0.000 1.274 106 W HN 0.363 nan 8.180 nan 0.000 0.417 107 T N 3.343 118.157 114.554 0.433 0.000 2.799 107 T HA 0.280 4.630 4.350 -0.000 0.000 0.286 107 T C 0.192 175.121 174.700 0.382 0.000 0.973 107 T CA -0.694 61.605 62.100 0.331 0.000 1.035 107 T CB 0.952 69.943 68.868 0.206 0.000 0.932 107 T HN 0.258 nan 8.240 nan 0.000 0.469 108 R N 3.411 124.097 120.500 0.309 0.000 2.522 108 R HA 0.151 4.491 4.340 -0.000 0.000 0.284 108 R C 0.213 176.516 176.300 0.005 0.000 1.032 108 R CA 0.002 56.144 56.100 0.069 0.000 1.049 108 R CB 0.237 30.558 30.300 0.034 0.000 0.956 108 R HN 0.616 nan 8.270 nan 0.000 0.422 109 M N 3.198 122.739 119.600 -0.098 0.000 2.238 109 M HA 0.023 4.502 4.480 -0.000 0.000 0.347 109 M C -0.405 175.878 176.300 -0.029 0.000 1.173 109 M CA 0.458 55.727 55.300 -0.051 0.000 1.147 109 M CB 0.752 33.285 32.600 -0.112 0.000 1.547 109 M HN 0.457 nan 8.290 nan 0.000 0.455 110 D N 4.061 124.459 120.400 -0.004 0.000 2.317 110 D HA 0.368 5.008 4.640 -0.000 0.000 0.234 110 D C -0.602 175.698 176.300 -0.000 0.000 1.112 110 D CA -0.062 53.940 54.000 0.003 0.000 0.840 110 D CB 1.245 42.052 40.800 0.011 0.000 1.078 110 D HN 0.272 nan 8.370 nan 0.000 0.486 111 I N 2.115 122.690 120.570 0.009 0.000 2.389 111 I HA 0.108 4.278 4.170 -0.000 0.000 0.288 111 I C 0.279 176.402 176.117 0.010 0.000 0.999 111 I CA -0.461 60.843 61.300 0.008 0.000 1.129 111 I CB 1.357 39.371 38.000 0.024 0.000 1.288 111 I HN 0.309 nan 8.210 nan 0.000 0.444 112 D N 5.435 125.838 120.400 0.005 0.000 2.751 112 D HA -0.194 4.446 4.640 -0.000 0.000 0.233 112 D C 1.288 177.589 176.300 0.002 0.000 1.149 112 D CA 1.496 55.498 54.000 0.003 0.000 0.682 112 D CB -0.827 39.975 40.800 0.003 0.000 1.068 112 D HN 1.149 nan 8.370 nan 0.000 0.429 113 G N -0.472 108.330 108.800 0.003 0.000 2.253 113 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.251 113 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.251 113 G C 0.246 175.146 174.900 0.000 0.000 0.998 113 G CA 0.845 45.947 45.100 0.003 0.000 0.621 113 G HN 0.683 nan 8.290 nan 0.000 0.524 114 K N 0.598 120.996 120.400 -0.004 0.000 2.156 114 K HA 0.653 4.973 4.320 -0.000 0.000 0.254 114 K C -3.257 173.333 176.600 -0.017 0.000 0.950 114 K CA -2.297 53.981 56.287 -0.014 0.000 0.849 114 K CB 2.709 35.193 32.500 -0.027 0.000 1.100 114 K HN 0.001 nan 8.250 nan 0.000 0.434 115 P HA -0.014 nan 4.420 nan 0.000 0.267 115 P C -0.682 176.573 177.300 -0.075 0.000 1.209 115 P CA 0.173 63.253 63.100 -0.033 0.000 0.763 115 P CB 0.185 31.869 31.700 -0.026 0.000 0.816 116 H N 6.574 125.537 119.070 -0.178 0.000 2.610 116 H HA 0.102 4.658 4.556 -0.000 0.000 0.336 116 H C -1.310 173.830 175.328 -0.312 0.000 1.087 116 H CA -1.698 54.196 56.048 -0.257 0.000 1.405 116 H CB 1.156 30.734 29.762 -0.307 0.000 1.460 116 H HN 0.291 nan 8.280 nan 0.000 0.538 117 P HA -0.101 nan 4.420 nan 0.000 0.222 117 P C 0.355 177.584 177.300 -0.118 0.000 1.147 117 P CA 1.489 64.401 63.100 -0.312 0.000 0.790 117 P CB 0.258 31.779 31.700 -0.298 0.000 0.780 118 H N -4.131 114.943 119.070 0.007 0.000 3.192 118 H HA 0.472 5.028 4.556 -0.000 0.000 0.247 118 H C -0.810 174.418 175.328 -0.166 0.000 1.203 118 H CA -0.349 55.700 56.048 0.002 0.000 0.973 118 H CB -0.077 29.750 29.762 0.109 0.000 2.500 118 H HN -0.155 nan 8.280 nan 0.000 0.678 119 S N 0.773 116.161 115.700 -0.520 0.000 2.521 119 S HA 0.683 5.152 4.470 -0.000 0.000 0.295 119 S C -1.508 172.610 174.600 -0.803 0.000 1.098 119 S CA -0.409 57.490 58.200 -0.502 0.000 0.999 119 S CB 1.098 63.975 63.200 -0.539 0.000 1.034 119 S HN 0.284 nan 8.310 nan 0.000 0.483 120 F N 2.595 122.536 119.950 -0.016 0.000 2.599 120 F HA 0.649 5.176 4.527 -0.000 0.000 0.311 120 F C -0.221 175.707 175.800 0.212 0.000 1.076 120 F CA -0.843 57.211 58.000 0.090 0.000 0.937 120 F CB 1.590 40.630 39.000 0.066 0.000 1.282 120 F HN 0.461 nan 8.300 nan 0.000 0.460 121 I N 1.501 122.365 120.570 0.489 0.000 2.608 121 I HA 0.549 4.719 4.170 -0.000 0.000 0.295 121 I C -0.836 175.512 176.117 0.385 0.000 1.049 121 I CA -1.082 60.458 61.300 0.400 0.000 1.063 121 I CB 1.760 39.881 38.000 0.202 0.000 1.248 121 I HN 0.653 nan 8.210 nan 0.000 0.424 122 R N 5.518 126.146 120.500 0.214 0.000 2.308 122 R HA 0.182 4.522 4.340 -0.000 0.000 0.325 122 R C -0.939 175.357 176.300 -0.006 0.000 1.161 122 R CA -0.417 55.630 56.100 -0.088 0.000 1.022 122 R CB -0.074 30.026 30.300 -0.333 0.000 1.091 122 R HN 0.512 nan 8.270 nan 0.000 0.497 123 D N 3.769 124.186 120.400 0.029 0.000 2.517 123 D HA 0.171 4.810 4.640 -0.000 0.000 0.220 123 D C -0.924 175.386 176.300 0.016 0.000 1.158 123 D CA 0.159 54.181 54.000 0.038 0.000 0.992 123 D CB -0.027 40.813 40.800 0.067 0.000 1.058 123 D HN 0.657 nan 8.370 nan 0.000 0.516 124 S N 1.712 117.409 115.700 -0.003 0.000 3.162 124 S HA -0.150 4.320 4.470 -0.000 0.000 0.837 124 S C 0.108 174.696 174.600 -0.020 0.000 1.008 124 S CA -0.496 57.702 58.200 -0.004 0.000 1.262 124 S CB -0.516 62.693 63.200 0.014 0.000 0.884 124 S HN 0.327 nan 8.310 nan 0.000 0.257 125 E N 0.911 121.103 120.200 -0.012 0.000 2.445 125 E HA 0.152 4.502 4.350 -0.000 0.000 0.189 125 E C 0.848 177.454 176.600 0.009 0.000 1.069 125 E CA 0.354 56.749 56.400 -0.009 0.000 0.871 125 E CB -0.008 29.688 29.700 -0.006 0.000 0.991 125 E HN 0.697 nan 8.360 nan 0.000 0.481 126 E N 1.776 121.988 120.200 0.020 0.000 2.452 126 E HA -0.060 4.290 4.350 -0.000 0.000 0.261 126 E C -0.297 176.329 176.600 0.044 0.000 0.987 126 E CA 0.401 56.828 56.400 0.045 0.000 0.926 126 E CB 0.493 30.240 29.700 0.078 0.000 0.934 126 E HN -0.257 nan 8.360 nan 0.000 0.452 127 K N 3.371 123.796 120.400 0.042 0.000 2.340 127 K HA 0.407 4.727 4.320 -0.000 0.000 0.244 127 K C -0.566 176.069 176.600 0.059 0.000 0.973 127 K CA -0.848 55.437 56.287 -0.005 0.000 0.828 127 K CB 1.768 34.228 32.500 -0.066 0.000 1.226 127 K HN 0.509 nan 8.250 nan 0.000 0.437 128 R N 1.885 122.376 120.500 -0.015 0.000 2.437 128 R HA 0.347 4.687 4.340 -0.000 0.000 0.310 128 R C -0.896 175.348 176.300 -0.093 0.000 0.955 128 R CA -0.361 55.735 56.100 -0.007 0.000 0.851 128 R CB 0.709 30.880 30.300 -0.214 0.000 1.161 128 R HN 0.611 nan 8.270 nan 0.000 0.446 129 N N 2.626 121.276 118.700 -0.083 0.000 2.328 129 N HA 0.488 5.228 4.740 -0.000 0.000 0.299 129 N C -1.299 174.131 175.510 -0.133 0.000 1.179 129 N CA -0.626 52.354 53.050 -0.116 0.000 0.793 129 N CB 2.460 40.880 38.487 -0.113 0.000 1.366 129 N HN 0.212 nan 8.380 nan 0.000 0.493 130 V N 0.408 120.252 119.914 -0.117 0.000 2.925 130 V HA 0.401 4.521 4.120 -0.000 0.000 0.311 130 V C -0.723 175.316 176.094 -0.091 0.000 1.104 130 V CA -0.775 61.455 62.300 -0.116 0.000 0.954 130 V CB 2.035 33.786 31.823 -0.119 0.000 1.022 130 V HN 0.606 nan 8.190 nan 0.000 0.427 131 Q N 2.057 121.810 119.800 -0.078 0.000 2.325 131 Q HA 0.695 5.035 4.340 -0.000 0.000 0.270 131 Q C -1.666 174.321 176.000 -0.022 0.000 1.020 131 Q CA -0.324 55.451 55.803 -0.046 0.000 0.785 131 Q CB 1.971 30.682 28.738 -0.044 0.000 1.259 131 Q HN 0.620 nan 8.270 nan 0.000 0.452 132 V N 4.502 124.405 119.914 -0.018 0.000 2.409 132 V HA 0.467 4.587 4.120 -0.000 0.000 0.291 132 V C -0.919 175.184 176.094 0.016 0.000 1.020 132 V CA -0.771 61.523 62.300 -0.011 0.000 0.848 132 V CB 1.872 33.659 31.823 -0.060 0.000 0.990 132 V HN 0.790 nan 8.190 nan 0.000 0.430 133 D N 4.019 124.445 120.400 0.045 0.000 2.414 133 D HA 0.394 5.034 4.640 -0.000 0.000 0.232 133 D C -0.654 175.637 176.300 -0.015 0.000 1.070 133 D CA -0.144 53.884 54.000 0.047 0.000 0.839 133 D CB 2.528 43.422 40.800 0.158 0.000 1.079 133 D HN 0.247 nan 8.370 nan 0.000 0.521 134 V N 2.900 122.758 119.914 -0.094 0.000 2.328 134 V HA 0.284 4.404 4.120 -0.000 0.000 0.278 134 V C 0.176 176.220 176.094 -0.083 0.000 1.021 134 V CA -0.635 61.630 62.300 -0.059 0.000 0.838 134 V CB 1.688 33.481 31.823 -0.049 0.000 0.999 134 V HN 0.249 nan 8.190 nan 0.000 0.447 135 V N 4.147 124.044 119.914 -0.028 0.000 2.444 135 V HA 0.339 4.459 4.120 -0.000 0.000 0.294 135 V C 0.197 176.299 176.094 0.013 0.000 1.022 135 V CA -0.819 61.473 62.300 -0.013 0.000 0.850 135 V CB 1.821 33.650 31.823 0.009 0.000 0.992 135 V HN 0.931 nan 8.190 nan 0.000 0.426 136 E N 3.081 123.300 120.200 0.031 0.000 2.493 136 E HA 0.302 4.652 4.350 -0.000 0.000 0.255 136 E C 1.301 177.908 176.600 0.012 0.000 0.999 136 E CA 1.192 57.615 56.400 0.038 0.000 0.934 136 E CB 0.336 30.090 29.700 0.090 0.000 0.940 136 E HN 1.098 nan 8.360 nan 0.000 0.473 137 G N 4.487 113.295 108.800 0.013 0.000 2.179 137 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 137 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 137 G C 0.634 175.541 174.900 0.012 0.000 0.977 137 G CA 0.460 45.563 45.100 0.006 0.000 0.641 137 G HN 0.541 nan 8.290 nan 0.000 0.533 138 K N 0.124 120.534 120.400 0.018 0.000 2.483 138 K HA 0.475 4.795 4.320 -0.000 0.000 0.206 138 K C 1.399 178.020 176.600 0.036 0.000 1.086 138 K CA 0.786 57.087 56.287 0.023 0.000 1.052 138 K CB 0.815 33.327 32.500 0.020 0.000 0.904 138 K HN 1.601 nan 8.250 nan 0.000 0.557 139 G N 1.946 110.772 108.800 0.043 0.000 2.512 139 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.240 139 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.240 139 G C -0.638 174.306 174.900 0.073 0.000 1.246 139 G CA -0.491 44.650 45.100 0.068 0.000 0.919 139 G HN 0.126 nan 8.290 nan 0.000 0.577 140 I N 1.164 121.805 120.570 0.120 0.000 2.478 140 I HA 0.345 4.515 4.170 -0.000 0.000 0.287 140 I C -1.387 174.829 176.117 0.164 0.000 1.042 140 I CA -0.687 60.695 61.300 0.136 0.000 1.067 140 I CB 2.112 40.212 38.000 0.166 0.000 1.233 140 I HN 0.322 nan 8.210 nan 0.000 0.431 141 D N 7.829 128.295 120.400 0.111 0.000 2.303 141 D HA 0.560 5.200 4.640 -0.000 0.000 0.236 141 D C -0.434 175.940 176.300 0.124 0.000 1.068 141 D CA -0.065 53.995 54.000 0.100 0.000 0.830 141 D CB 2.558 43.397 40.800 0.065 0.000 1.109 141 D HN 0.303 nan 8.370 nan 0.000 0.496 142 I N 1.903 122.588 120.570 0.192 0.000 2.436 142 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 142 I C 0.077 176.354 176.117 0.266 0.000 1.010 142 I CA -0.721 60.700 61.300 0.202 0.000 1.098 142 I CB 1.722 39.845 38.000 0.206 0.000 1.266 142 I HN -0.112 nan 8.210 nan 0.000 0.434 143 K N 4.615 125.076 120.400 0.101 0.000 2.339 143 K HA 0.537 4.857 4.320 -0.000 0.000 0.264 143 K C -0.865 175.654 176.600 -0.136 0.000 0.986 143 K CA -0.457 55.822 56.287 -0.014 0.000 0.866 143 K CB 2.044 34.502 32.500 -0.069 0.000 1.103 143 K HN 0.490 nan 8.250 nan 0.000 0.441 144 S N 1.135 116.626 115.700 -0.348 0.000 2.565 144 S HA 0.542 5.012 4.470 -0.000 0.000 0.290 144 S C -0.532 173.376 174.600 -1.154 0.000 1.150 144 S CA -0.768 57.068 58.200 -0.606 0.000 1.058 144 S CB 1.427 64.316 63.200 -0.518 0.000 1.032 144 S HN 0.699 nan 8.310 nan 0.000 0.510 145 S N 1.053 116.283 115.700 -0.782 0.000 2.607 145 S HA 0.781 5.251 4.470 -0.000 0.000 0.273 145 S C -1.303 173.201 174.600 -0.160 0.000 1.148 145 S CA -1.074 56.737 58.200 -0.647 0.000 0.833 145 S CB 0.668 63.663 63.200 -0.342 0.000 1.130 145 S HN 0.591 nan 8.310 nan 0.000 0.470 146 L N -0.452 120.810 121.223 0.066 0.000 2.333 146 L HA 1.030 5.370 4.340 -0.000 0.000 0.269 146 L C -0.302 176.612 176.870 0.073 0.000 1.010 146 L CA -0.602 54.361 54.840 0.206 0.000 0.818 146 L CB 1.745 44.016 42.059 0.354 0.000 1.306 146 L HN 1.040 nan 8.230 nan 0.000 0.430 147 S N -0.912 114.826 115.700 0.064 0.000 2.596 147 S HA 0.777 5.247 4.470 -0.000 0.000 0.270 147 S C 0.361 174.975 174.600 0.024 0.000 1.155 147 S CA -0.270 57.942 58.200 0.020 0.000 0.827 147 S CB 1.135 64.328 63.200 -0.011 0.000 1.130 147 S HN 2.234 nan 8.310 nan 0.000 0.467 148 G N -0.145 108.659 108.800 0.007 0.000 2.176 148 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.252 148 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.252 148 G C -0.327 174.574 174.900 0.002 0.000 1.024 148 G CA 0.306 45.407 45.100 0.002 0.000 0.755 148 G HN 1.416 nan 8.290 nan 0.000 0.507 149 L N 1.960 123.181 121.223 -0.003 0.000 2.282 149 L HA 0.696 5.035 4.340 -0.000 0.000 0.287 149 L C 0.272 177.100 176.870 -0.071 0.000 1.075 149 L CA -0.288 54.538 54.840 -0.024 0.000 0.839 149 L CB 0.836 42.885 42.059 -0.017 0.000 1.219 149 L HN 0.067 nan 8.230 nan 0.000 0.434 150 T N 5.599 120.111 114.554 -0.069 0.000 2.749 150 T HA 0.651 5.001 4.350 -0.000 0.000 0.287 150 T C -0.333 174.290 174.700 -0.129 0.000 0.970 150 T CA -0.297 61.750 62.100 -0.087 0.000 0.980 150 T CB 1.016 69.859 68.868 -0.042 0.000 0.924 150 T HN 0.539 nan 8.240 nan 0.000 0.456 151 V N 2.234 122.017 119.914 -0.219 0.000 3.102 151 V HA 0.913 5.032 4.120 -0.000 0.000 0.312 151 V C -1.112 174.873 176.094 -0.182 0.000 1.135 151 V CA -1.211 60.913 62.300 -0.294 0.000 1.022 151 V CB 2.152 33.553 31.823 -0.704 0.000 1.056 151 V HN 0.815 nan 8.190 nan 0.000 0.436 152 L N 2.013 123.232 121.223 -0.007 0.000 2.513 152 L HA 0.739 5.079 4.340 -0.000 0.000 0.261 152 L C -0.987 176.017 176.870 0.223 0.000 0.945 152 L CA -0.520 54.378 54.840 0.097 0.000 0.848 152 L CB 2.083 44.099 42.059 -0.072 0.000 1.334 152 L HN 1.065 nan 8.230 nan 0.000 0.407 153 K N 1.300 121.812 120.400 0.186 0.000 2.316 153 K HA 0.503 4.823 4.320 -0.000 0.000 0.251 153 K C -0.143 176.395 176.600 -0.103 0.000 0.934 153 K CA -0.249 56.040 56.287 0.003 0.000 0.802 153 K CB 1.969 34.364 32.500 -0.175 0.000 1.171 153 K HN 0.538 nan 8.250 nan 0.000 0.426 154 S N 0.758 116.395 115.700 -0.106 0.000 2.548 154 S HA 0.029 4.499 4.470 -0.000 0.000 0.215 154 S C 0.594 175.133 174.600 -0.102 0.000 0.976 154 S CA 0.268 58.381 58.200 -0.144 0.000 0.908 154 S CB 0.038 63.170 63.200 -0.113 0.000 0.781 154 S HN 0.786 nan 8.310 nan 0.000 0.519 155 T N 0.439 114.949 114.554 -0.073 0.000 2.661 155 T HA 0.433 4.783 4.350 -0.000 0.000 0.305 155 T C -1.492 173.180 174.700 -0.046 0.000 1.441 155 T CA -0.387 61.695 62.100 -0.030 0.000 0.999 155 T CB 0.417 69.286 68.868 0.002 0.000 1.650 155 T HN 0.024 nan 8.240 nan 0.000 0.489 156 N N 0.278 118.973 118.700 -0.007 0.000 2.754 156 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 156 N C -1.043 174.436 175.510 -0.051 0.000 1.093 156 N CA 1.420 54.458 53.050 -0.019 0.000 0.699 156 N CB -1.259 37.198 38.487 -0.050 0.000 1.016 156 N HN 0.662 nan 8.380 nan 0.000 0.552 157 S N -0.562 115.130 115.700 -0.013 0.000 2.547 157 S HA 0.673 5.143 4.470 -0.000 0.000 0.281 157 S C -0.937 173.708 174.600 0.074 0.000 1.118 157 S CA -0.598 57.597 58.200 -0.007 0.000 0.947 157 S CB 1.420 64.594 63.200 -0.044 0.000 1.053 157 S HN 0.196 nan 8.310 nan 0.000 0.482 158 Q N 1.922 121.776 119.800 0.090 0.000 2.484 158 Q HA 0.644 4.984 4.340 -0.000 0.000 0.285 158 Q C -1.881 174.208 176.000 0.149 0.000 1.097 158 Q CA -0.851 55.031 55.803 0.133 0.000 0.802 158 Q CB 2.450 31.297 28.738 0.182 0.000 1.444 158 Q HN 0.632 nan 8.270 nan 0.000 0.429 159 F N 2.868 122.770 119.950 -0.079 0.000 3.287 159 F HA 0.406 4.933 4.527 0.000 0.000 0.379 159 F C -1.975 173.833 175.800 0.014 0.000 1.268 159 F CA -0.421 57.516 58.000 -0.105 0.000 1.220 159 F CB 0.859 39.828 39.000 -0.050 0.000 1.687 159 F HN 0.619 nan 8.300 nan 0.000 0.648 160 W N 2.909 123.869 121.300 -0.567 0.000 3.038 160 W HA 0.647 5.306 4.660 -0.001 0.000 0.347 160 W C 0.389 176.572 176.519 -0.560 0.000 1.219 160 W CA -1.366 55.587 57.345 -0.654 0.000 1.142 160 W CB 1.063 29.915 29.460 -1.014 0.000 1.484 160 W HN 1.123 nan 8.180 nan 0.000 0.586 161 G N 0.689 109.361 108.800 -0.214 0.000 2.148 161 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 161 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 161 G C -0.327 174.379 174.900 -0.324 0.000 0.981 161 G CA 0.382 45.368 45.100 -0.191 0.000 0.670 161 G HN 0.871 nan 8.290 nan 0.000 0.528 162 F N -0.841 118.908 119.950 -0.336 0.000 2.375 162 F HA 0.747 5.274 4.527 0.000 0.000 0.313 162 F C 0.851 176.599 175.800 -0.088 0.000 1.176 162 F CA -1.939 55.917 58.000 -0.240 0.000 1.142 162 F CB 0.526 39.352 39.000 -0.290 0.000 1.275 162 F HN 0.107 nan 8.300 nan 0.000 0.544 163 L N 2.489 123.819 121.223 0.177 0.000 2.540 163 L HA 0.223 4.563 4.340 -0.000 0.000 0.276 163 L C -0.338 176.632 176.870 0.166 0.000 1.212 163 L CA 0.236 55.146 54.840 0.117 0.000 0.893 163 L CB 0.129 42.262 42.059 0.124 0.000 1.138 163 L HN 0.691 nan 8.230 nan 0.000 0.491 164 R N 4.278 124.817 120.500 0.065 0.000 2.437 164 R HA 0.437 4.776 4.340 -0.000 0.000 0.310 164 R C -1.271 175.077 176.300 0.080 0.000 0.955 164 R CA -0.767 55.380 56.100 0.079 0.000 0.851 164 R CB 1.559 31.853 30.300 -0.010 0.000 1.161 164 R HN 0.748 nan 8.270 nan 0.000 0.446 165 D N 0.423 120.892 120.400 0.115 0.000 3.009 165 D HA -0.039 4.601 4.640 -0.000 0.000 0.318 165 D C 0.570 176.913 176.300 0.072 0.000 1.273 165 D CA -0.658 53.403 54.000 0.102 0.000 1.001 165 D CB 0.119 41.008 40.800 0.149 0.000 1.411 165 D HN 0.375 nan 8.370 nan 0.000 0.577 166 E N -0.478 119.726 120.200 0.007 0.000 2.478 166 E HA -0.138 4.211 4.350 -0.000 0.000 0.198 166 E C 0.536 176.965 176.600 -0.284 0.000 1.046 166 E CA 0.808 57.114 56.400 -0.156 0.000 0.870 166 E CB -0.494 29.056 29.700 -0.250 0.000 0.818 166 E HN 0.568 nan 8.360 nan 0.000 0.527 167 Y N 1.353 121.677 120.300 0.040 0.000 2.457 167 Y HA 0.188 4.738 4.550 -0.000 0.000 0.263 167 Y C 0.566 176.497 175.900 0.052 0.000 1.164 167 Y CA 0.223 58.347 58.100 0.040 0.000 1.274 167 Y CB 0.693 39.176 38.460 0.038 0.000 1.097 167 Y HN -0.151 nan 8.280 nan 0.000 0.523 168 T N 0.028 114.683 114.554 0.167 0.000 2.749 168 T HA 0.212 4.562 4.350 -0.000 0.000 0.287 168 T C 1.090 175.863 174.700 0.121 0.000 0.970 168 T CA -0.084 62.116 62.100 0.168 0.000 0.980 168 T CB 1.276 70.269 68.868 0.208 0.000 0.924 168 T HN 0.344 nan 8.240 nan 0.000 0.456 169 T N 0.419 115.039 114.554 0.110 0.000 2.959 169 T HA 0.220 4.570 4.350 -0.000 0.000 0.254 169 T C 0.600 175.357 174.700 0.096 0.000 1.003 169 T CA -0.450 61.698 62.100 0.079 0.000 0.950 169 T CB -0.094 68.798 68.868 0.040 0.000 1.090 169 T HN 0.313 nan 8.240 nan 0.000 0.503 170 L N 3.094 124.396 121.223 0.133 0.000 2.513 170 L HA 0.299 4.639 4.340 -0.000 0.000 0.272 170 L C -0.013 177.026 176.870 0.282 0.000 1.187 170 L CA 0.071 54.997 54.840 0.144 0.000 0.895 170 L CB 0.148 42.243 42.059 0.061 0.000 1.147 170 L HN 0.088 nan 8.230 nan 0.000 0.483 171 K N 4.879 125.400 120.400 0.201 0.000 2.218 171 K HA 0.201 4.521 4.320 -0.000 0.000 0.276 171 K C -0.197 176.579 176.600 0.294 0.000 1.022 171 K CA -0.492 55.922 56.287 0.212 0.000 0.946 171 K CB 0.632 33.218 32.500 0.143 0.000 1.000 171 K HN 0.623 nan 8.250 nan 0.000 0.468 172 E N 1.039 121.364 120.200 0.208 0.000 2.415 172 E HA -0.020 4.330 4.350 -0.000 0.000 0.262 172 E C -0.172 176.448 176.600 0.033 0.000 1.038 172 E CA 0.523 56.963 56.400 0.066 0.000 0.921 172 E CB 0.881 30.471 29.700 -0.183 0.000 0.950 172 E HN 0.348 nan 8.360 nan 0.000 0.438 173 T N 1.676 116.159 114.554 -0.119 0.000 2.916 173 T HA 0.271 4.621 4.350 -0.000 0.000 0.305 173 T C -0.787 173.853 174.700 -0.099 0.000 1.119 173 T CA -0.652 61.483 62.100 0.059 0.000 1.008 173 T CB 0.643 69.633 68.868 0.203 0.000 1.129 173 T HN 0.561 nan 8.240 nan 0.000 0.480 174 W N 1.922 123.345 121.300 0.204 0.000 3.005 174 W HA 0.302 4.961 4.660 -0.000 0.000 0.374 174 W C 0.014 176.630 176.519 0.161 0.000 1.076 174 W CA -0.315 57.149 57.345 0.198 0.000 1.794 174 W CB 0.653 30.144 29.460 0.052 0.000 1.113 174 W HN 0.586 nan 8.180 nan 0.000 0.584 175 D N 0.900 121.485 120.400 0.309 0.000 2.419 175 D HA 0.164 4.804 4.640 -0.000 0.000 0.219 175 D C -0.542 175.874 176.300 0.192 0.000 1.349 175 D CA -0.030 54.100 54.000 0.218 0.000 0.964 175 D CB 1.005 41.928 40.800 0.204 0.000 1.463 175 D HN 0.035 nan 8.370 nan 0.000 0.573 176 R N 2.123 122.706 120.500 0.138 0.000 2.817 176 R HA 0.686 5.026 4.340 -0.000 0.000 0.268 176 R C -0.655 175.654 176.300 0.015 0.000 1.027 176 R CA -0.960 55.212 56.100 0.120 0.000 0.928 176 R CB 0.887 31.279 30.300 0.155 0.000 1.228 176 R HN 0.165 nan 8.270 nan 0.000 0.469 177 I N 1.308 121.845 120.570 -0.055 0.000 2.519 177 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 177 I C -0.564 175.513 176.117 -0.068 0.000 1.047 177 I CA -0.773 60.425 61.300 -0.170 0.000 1.381 177 I CB 1.300 39.058 38.000 -0.403 0.000 1.417 177 I HN 0.391 nan 8.210 nan 0.000 0.540 178 L N 6.252 127.433 121.223 -0.069 0.000 2.376 178 L HA 0.597 4.937 4.340 -0.000 0.000 0.275 178 L C -0.672 176.269 176.870 0.118 0.000 0.987 178 L CA 0.250 55.105 54.840 0.026 0.000 0.828 178 L CB 1.676 43.733 42.059 -0.003 0.000 1.249 178 L HN 0.566 nan 8.230 nan 0.000 0.409 179 S N 3.067 118.827 115.700 0.100 0.000 2.540 179 S HA 0.889 5.359 4.470 -0.000 0.000 0.275 179 S C -0.960 173.669 174.600 0.048 0.000 1.123 179 S CA -0.143 58.107 58.200 0.084 0.000 0.907 179 S CB 1.599 64.832 63.200 0.055 0.000 1.081 179 S HN 0.919 nan 8.310 nan 0.000 0.476 180 T N 1.752 116.288 114.554 -0.029 0.000 2.769 180 T HA 0.483 4.833 4.350 -0.000 0.000 0.306 180 T C -2.428 172.220 174.700 -0.088 0.000 1.400 180 T CA -0.604 61.464 62.100 -0.053 0.000 1.007 180 T CB 1.452 70.299 68.868 -0.034 0.000 1.392 180 T HN 0.585 nan 8.240 nan 0.000 0.500 181 D N 2.138 122.503 120.400 -0.058 0.000 2.381 181 D HA 0.442 5.082 4.640 -0.000 0.000 0.235 181 D C -0.247 176.036 176.300 -0.029 0.000 1.068 181 D CA -0.137 53.833 54.000 -0.050 0.000 0.832 181 D CB 1.788 42.568 40.800 -0.032 0.000 1.101 181 D HN 0.300 nan 8.370 nan 0.000 0.515 182 V N 2.588 122.484 119.914 -0.030 0.000 2.488 182 V HA 0.126 4.246 4.120 -0.000 0.000 0.277 182 V C 0.304 176.415 176.094 0.028 0.000 1.046 182 V CA -0.108 62.209 62.300 0.028 0.000 0.986 182 V CB 1.400 33.247 31.823 0.040 0.000 0.989 182 V HN 0.433 nan 8.190 nan 0.000 0.475 183 D N 4.022 124.443 120.400 0.035 0.000 2.471 183 D HA 0.640 5.280 4.640 -0.000 0.000 0.245 183 D C -0.579 175.660 176.300 -0.101 0.000 1.116 183 D CA -0.177 53.812 54.000 -0.018 0.000 0.853 183 D CB 1.814 42.603 40.800 -0.017 0.000 1.123 183 D HN 0.689 nan 8.370 nan 0.000 0.540 184 A N 2.898 125.616 122.820 -0.171 0.000 2.356 184 A HA 0.712 5.032 4.320 -0.000 0.000 0.310 184 A C -0.571 176.895 177.584 -0.197 0.000 1.075 184 A CA -0.578 51.211 52.037 -0.414 0.000 0.746 184 A CB 1.597 20.291 19.000 -0.510 0.000 1.221 184 A HN 0.382 nan 8.150 nan 0.000 0.443 185 T N 2.366 116.795 114.554 -0.208 0.000 2.841 185 T HA 0.579 4.929 4.350 -0.000 0.000 0.285 185 T C -1.022 173.630 174.700 -0.079 0.000 0.991 185 T CA -0.072 61.873 62.100 -0.259 0.000 0.966 185 T CB 0.540 69.281 68.868 -0.212 0.000 0.962 185 T HN 0.735 nan 8.240 nan 0.000 0.438 186 W N 2.385 123.593 121.300 -0.154 0.000 2.529 186 W HA 0.699 5.359 4.660 -0.000 0.000 0.321 186 W C -0.340 176.028 176.519 -0.252 0.000 1.047 186 W CA -1.081 56.120 57.345 -0.240 0.000 1.216 186 W CB 0.836 30.097 29.460 -0.332 0.000 1.357 186 W HN 0.489 nan 8.180 nan 0.000 0.489 187 Q N 3.330 123.059 119.800 -0.119 0.000 2.314 187 Q HA 0.271 4.611 4.340 -0.000 0.000 0.259 187 Q C -1.176 174.750 176.000 -0.123 0.000 0.951 187 Q CA -0.652 55.097 55.803 -0.090 0.000 0.909 187 Q CB 0.978 29.692 28.738 -0.039 0.000 1.236 187 Q HN 0.734 nan 8.270 nan 0.000 0.444 188 W N 3.445 124.776 121.300 0.052 0.000 2.237 188 W HA 0.192 4.852 4.660 0.000 0.000 0.335 188 W C 0.424 176.829 176.519 -0.190 0.000 1.230 188 W CA -0.370 56.971 57.345 -0.006 0.000 1.253 188 W CB 0.598 30.116 29.460 0.097 0.000 1.129 188 W HN 0.519 nan 8.180 nan 0.000 0.590 189 K N 2.345 122.725 120.400 -0.033 0.000 2.440 189 K HA -0.075 4.244 4.320 -0.000 0.000 0.270 189 K C 0.430 176.777 176.600 -0.422 0.000 0.980 189 K CA -0.433 55.746 56.287 -0.180 0.000 0.953 189 K CB 0.400 32.812 32.500 -0.146 0.000 0.925 189 K HN 0.487 nan 8.250 nan 0.000 0.497 190 N N 1.774 120.326 118.700 -0.245 0.000 2.356 190 N HA -0.057 4.683 4.740 -0.000 0.000 0.252 190 N C -1.212 174.127 175.510 -0.284 0.000 1.241 190 N CA 0.153 53.080 53.050 -0.205 0.000 0.861 190 N CB 0.169 38.621 38.487 -0.059 0.000 1.075 190 N HN 0.354 nan 8.380 nan 0.000 0.461 191 F N 0.684 120.691 119.950 0.096 0.000 2.422 191 F HA 0.183 4.710 4.527 -0.000 0.000 0.333 191 F C 1.807 177.645 175.800 0.064 0.000 1.095 191 F CA -0.806 57.249 58.000 0.092 0.000 1.038 191 F CB 1.626 40.685 39.000 0.099 0.000 1.156 191 F HN 0.523 nan 8.300 nan 0.000 0.483 192 S N 0.224 116.081 115.700 0.263 0.000 2.453 192 S HA 0.429 4.899 4.470 -0.000 0.000 0.231 192 S C 0.789 175.458 174.600 0.115 0.000 1.005 192 S CA 0.557 58.844 58.200 0.145 0.000 0.949 192 S CB -0.379 62.889 63.200 0.113 0.000 0.774 192 S HN 1.089 nan 8.310 nan 0.000 0.510 193 G N 0.101 108.978 108.800 0.129 0.000 2.323 193 G HA2 0.351 4.311 3.960 -0.000 0.000 0.291 193 G HA3 0.351 4.311 3.960 -0.000 0.000 0.291 193 G C -0.276 174.643 174.900 0.032 0.000 1.278 193 G CA -0.269 44.871 45.100 0.067 0.000 0.860 193 G HN 0.206 nan 8.290 nan 0.000 0.504 194 L N 0.423 121.642 121.223 -0.006 0.000 2.093 194 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 194 L C 2.813 179.649 176.870 -0.057 0.000 1.085 194 L CA 2.944 57.759 54.840 -0.043 0.000 0.755 194 L CB -0.536 41.496 42.059 -0.044 0.000 0.904 194 L HN 0.768 nan 8.230 nan 0.000 0.435 195 Q N -0.642 119.136 119.800 -0.037 0.000 2.096 195 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 195 Q C 2.188 178.145 176.000 -0.071 0.000 0.982 195 Q CA 2.128 57.902 55.803 -0.048 0.000 0.850 195 Q CB -0.145 28.575 28.738 -0.030 0.000 0.901 195 Q HN 0.685 nan 8.270 nan 0.000 0.422 196 E N -0.737 119.442 120.200 -0.036 0.000 2.072 196 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 196 E C 1.994 178.486 176.600 -0.181 0.000 0.985 196 E CA 1.216 57.601 56.400 -0.026 0.000 0.801 196 E CB 0.164 29.960 29.700 0.160 0.000 0.750 196 E HN 0.259 nan 8.360 nan 0.000 0.452 197 V N 1.271 121.012 119.914 -0.288 0.000 2.287 197 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 197 V C 2.411 178.384 176.094 -0.202 0.000 1.053 197 V CA 2.073 64.109 62.300 -0.439 0.000 1.027 197 V CB -0.567 31.062 31.823 -0.322 0.000 0.646 197 V HN 0.272 nan 8.190 nan 0.000 0.447 198 R N 0.779 121.193 120.500 -0.145 0.000 2.117 198 R HA -0.174 4.166 4.340 -0.000 0.000 0.243 198 R C 2.553 178.758 176.300 -0.158 0.000 1.143 198 R CA 1.784 57.818 56.100 -0.109 0.000 0.968 198 R CB -0.603 29.644 30.300 -0.088 0.000 0.863 198 R HN 0.724 nan 8.270 nan 0.000 0.444 199 S N -0.090 115.464 115.700 -0.243 0.000 2.447 199 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 199 S C 1.299 175.608 174.600 -0.485 0.000 1.006 199 S CA 0.831 58.818 58.200 -0.355 0.000 0.957 199 S CB -0.126 62.821 63.200 -0.422 0.000 0.773 199 S HN 0.395 nan 8.310 nan 0.000 0.507 200 H N 0.075 118.986 119.070 -0.264 0.000 2.594 200 H HA 0.404 4.960 4.556 -0.000 0.000 0.279 200 H C 1.780 176.750 175.328 -0.596 0.000 1.042 200 H CA 0.047 55.846 56.048 -0.415 0.000 1.177 200 H CB 0.174 29.614 29.762 -0.535 0.000 1.524 200 H HN 0.248 nan 8.280 nan 0.000 0.537 201 V N 2.066 121.839 119.914 -0.235 0.000 2.317 201 V HA -0.224 3.895 4.120 -0.000 0.000 0.251 201 V C -0.447 175.594 176.094 -0.090 0.000 1.065 201 V CA 2.141 64.402 62.300 -0.066 0.000 1.049 201 V CB -1.069 30.771 31.823 0.029 0.000 0.651 201 V HN 0.355 nan 8.190 nan 0.000 0.450 202 P HA -0.114 nan 4.420 nan 0.000 0.222 202 P C 1.420 178.702 177.300 -0.029 0.000 1.147 202 P CA 1.163 64.246 63.100 -0.028 0.000 0.790 202 P CB -0.079 31.610 31.700 -0.019 0.000 0.780 203 K N -1.765 118.535 120.400 -0.167 0.000 2.288 203 K HA -0.040 4.280 4.320 -0.000 0.000 0.201 203 K C 1.595 178.234 176.600 0.066 0.000 1.048 203 K CA 0.962 57.200 56.287 -0.081 0.000 0.956 203 K CB -0.412 32.008 32.500 -0.133 0.000 0.746 203 K HN 0.145 nan 8.250 nan 0.000 0.461 204 F N 2.028 122.062 119.950 0.141 0.000 2.060 204 F HA -0.153 4.374 4.527 -0.000 0.000 0.295 204 F C 2.022 178.033 175.800 0.352 0.000 1.120 204 F CA 1.176 59.318 58.000 0.237 0.000 1.205 204 F CB -0.702 38.321 39.000 0.039 0.000 0.986 204 F HN -0.026 nan 8.300 nan 0.000 0.470 205 D N 0.095 120.743 120.400 0.413 0.000 2.144 205 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 205 D C 2.316 178.860 176.300 0.408 0.000 0.984 205 D CA 1.430 55.654 54.000 0.373 0.000 0.834 205 D CB -0.635 40.306 40.800 0.233 0.000 0.955 205 D HN 0.216 nan 8.370 nan 0.000 0.465 206 A N 0.079 123.068 122.820 0.283 0.000 1.930 206 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 206 A C 2.324 180.006 177.584 0.164 0.000 1.175 206 A CA 1.856 54.011 52.037 0.197 0.000 0.627 206 A CB -0.678 18.398 19.000 0.127 0.000 0.815 206 A HN 0.210 nan 8.150 nan 0.000 0.443 207 T N -1.873 112.824 114.554 0.238 0.000 2.896 207 T HA -0.130 4.220 4.350 -0.000 0.000 0.263 207 T C 1.460 176.100 174.700 -0.100 0.000 1.050 207 T CA 1.178 63.315 62.100 0.062 0.000 1.140 207 T CB -0.305 68.695 68.868 0.222 0.000 0.877 207 T HN 0.760 nan 8.240 nan 0.000 0.457 208 W N 2.418 123.783 121.300 0.108 0.000 2.335 208 W HA -0.105 4.555 4.660 0.000 0.000 0.311 208 W C 2.487 179.002 176.519 -0.006 0.000 1.213 208 W CA 1.320 58.756 57.345 0.152 0.000 1.274 208 W CB -0.541 29.164 29.460 0.408 0.000 1.148 208 W HN 0.214 nan 8.180 nan 0.000 0.498 209 A N -0.142 122.693 122.820 0.026 0.000 1.902 209 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 209 A C 1.914 179.299 177.584 -0.332 0.000 1.181 209 A CA 2.459 54.324 52.037 -0.286 0.000 0.623 209 A CB -1.402 17.639 19.000 0.069 0.000 0.818 209 A HN 0.345 nan 8.150 nan 0.000 0.443 210 T N 0.176 114.586 114.554 -0.240 0.000 2.708 210 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 210 T C 2.257 176.754 174.700 -0.339 0.000 1.037 210 T CA 1.607 63.560 62.100 -0.247 0.000 1.146 210 T CB -0.477 68.267 68.868 -0.207 0.000 0.865 210 T HN 0.607 nan 8.240 nan 0.000 0.435 211 A N 1.576 124.082 122.820 -0.523 0.000 1.883 211 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 211 A C 2.297 179.657 177.584 -0.373 0.000 1.186 211 A CA 1.950 53.648 52.037 -0.566 0.000 0.624 211 A CB -0.609 17.726 19.000 -1.109 0.000 0.822 211 A HN 0.410 nan 8.150 nan 0.000 0.444 212 R N -0.462 119.743 120.500 -0.490 0.000 2.073 212 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 212 R C 2.323 178.471 176.300 -0.255 0.000 1.134 212 R CA 1.744 57.600 56.100 -0.406 0.000 0.952 212 R CB -0.280 29.604 30.300 -0.694 0.000 0.850 212 R HN 0.763 nan 8.270 nan 0.000 0.433 213 E N -0.190 119.858 120.200 -0.254 0.000 2.077 213 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 213 E C 1.815 178.353 176.600 -0.103 0.000 0.989 213 E CA 1.422 57.731 56.400 -0.152 0.000 0.800 213 E CB 0.106 29.724 29.700 -0.136 0.000 0.746 213 E HN 0.202 nan 8.360 nan 0.000 0.452 214 V N 0.995 120.839 119.914 -0.117 0.000 2.407 214 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 214 V C 2.376 178.450 176.094 -0.034 0.000 1.055 214 V CA 2.125 64.379 62.300 -0.076 0.000 1.049 214 V CB -0.664 31.102 31.823 -0.094 0.000 0.662 214 V HN 0.393 nan 8.190 nan 0.000 0.455 215 T N 0.409 114.949 114.554 -0.023 0.000 2.708 215 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 215 T C 1.867 176.590 174.700 0.039 0.000 1.037 215 T CA 1.607 63.729 62.100 0.037 0.000 1.146 215 T CB -0.264 68.646 68.868 0.070 0.000 0.865 215 T HN 0.299 nan 8.240 nan 0.000 0.435 216 L N 0.538 121.761 121.223 0.001 0.000 2.027 216 L HA -0.036 4.304 4.340 -0.000 0.000 0.206 216 L C 2.719 179.636 176.870 0.079 0.000 1.074 216 L CA 1.319 56.177 54.840 0.030 0.000 0.745 216 L CB -0.457 41.593 42.059 -0.015 0.000 0.898 216 L HN 0.194 nan 8.230 nan 0.000 0.433 217 K N -0.234 120.184 120.400 0.029 0.000 2.057 217 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 217 K C 2.004 178.622 176.600 0.030 0.000 1.050 217 K CA 1.810 58.111 56.287 0.023 0.000 0.935 217 K CB -0.004 32.492 32.500 -0.007 0.000 0.715 217 K HN 0.205 nan 8.250 nan 0.000 0.439 218 T N 0.769 115.340 114.554 0.029 0.000 2.777 218 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 218 T C 1.387 176.108 174.700 0.035 0.000 1.040 218 T CA 1.300 63.408 62.100 0.013 0.000 1.141 218 T CB -0.372 68.488 68.868 -0.013 0.000 0.868 218 T HN 0.274 nan 8.240 nan 0.000 0.444 219 F N 2.251 122.168 119.950 -0.055 0.000 2.095 219 F HA -0.047 4.480 4.527 0.000 0.000 0.298 219 F C 2.451 178.228 175.800 -0.038 0.000 1.104 219 F CA 1.177 59.147 58.000 -0.050 0.000 1.232 219 F CB -0.571 38.402 39.000 -0.044 0.000 0.987 219 F HN 0.141 nan 8.300 nan 0.000 0.475 220 A N -0.400 122.468 122.820 0.080 0.000 1.930 220 A HA -0.130 4.189 4.320 -0.000 0.000 0.217 220 A C 2.066 179.600 177.584 -0.083 0.000 1.175 220 A CA 1.780 53.813 52.037 -0.006 0.000 0.627 220 A CB -0.630 18.415 19.000 0.075 0.000 0.815 220 A HN 0.567 nan 8.150 nan 0.000 0.443 221 E N -0.634 119.532 120.200 -0.057 0.000 2.364 221 E HA 0.002 4.352 4.350 -0.000 0.000 0.196 221 E C -0.324 176.237 176.600 -0.064 0.000 0.990 221 E CA -0.130 56.240 56.400 -0.050 0.000 0.886 221 E CB 0.125 29.811 29.700 -0.024 0.000 0.866 221 E HN 0.502 nan 8.360 nan 0.000 0.493 222 D N 1.301 121.647 120.400 -0.090 0.000 2.390 222 D HA -0.010 4.630 4.640 -0.000 0.000 0.249 222 D C -0.532 175.713 176.300 -0.092 0.000 1.144 222 D CA 0.108 54.060 54.000 -0.080 0.000 0.880 222 D CB 0.425 41.174 40.800 -0.084 0.000 1.182 222 D HN -0.135 nan 8.370 nan 0.000 0.451 223 N N 2.358 121.031 118.700 -0.045 0.000 2.555 223 N HA 0.067 4.807 4.740 -0.000 0.000 0.244 223 N C -0.804 174.695 175.510 -0.019 0.000 1.114 223 N CA -0.277 52.758 53.050 -0.024 0.000 0.963 223 N CB 0.260 38.759 38.487 0.021 0.000 1.276 223 N HN 0.172 nan 8.380 nan 0.000 0.510 224 S N 2.611 118.278 115.700 -0.055 0.000 2.510 224 S HA 0.237 4.707 4.470 -0.000 0.000 0.279 224 S C 1.219 175.804 174.600 -0.024 0.000 1.284 224 S CA -0.443 57.724 58.200 -0.056 0.000 1.059 224 S CB 0.761 63.899 63.200 -0.102 0.000 0.901 224 S HN 0.645 nan 8.310 nan 0.000 0.491 225 A N 4.075 126.871 122.820 -0.040 0.000 2.123 225 A HA 0.403 4.722 4.320 -0.000 0.000 0.214 225 A C 0.798 178.371 177.584 -0.017 0.000 1.152 225 A CA 0.686 52.668 52.037 -0.091 0.000 0.728 225 A CB -0.372 18.541 19.000 -0.145 0.000 0.814 225 A HN 1.539 nan 8.150 nan 0.000 0.464 226 S N -3.982 111.730 115.700 0.019 0.000 2.688 226 S HA 0.239 4.709 4.470 -0.000 0.000 0.269 226 S C 0.340 174.923 174.600 -0.028 0.000 1.060 226 S CA -0.029 58.202 58.200 0.052 0.000 0.844 226 S CB 0.391 63.672 63.200 0.135 0.000 1.095 226 S HN 0.299 nan 8.310 nan 0.000 0.466 227 V N 1.635 121.503 119.914 -0.076 0.000 2.343 227 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 227 V C 2.756 178.830 176.094 -0.035 0.000 1.051 227 V CA 2.560 64.829 62.300 -0.053 0.000 1.036 227 V CB -1.288 30.493 31.823 -0.070 0.000 0.654 227 V HN 0.880 nan 8.190 nan 0.000 0.451 228 Q N 0.404 120.188 119.800 -0.028 0.000 2.045 228 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 228 Q C 2.334 178.340 176.000 0.010 0.000 0.991 228 Q CA 2.444 58.245 55.803 -0.004 0.000 0.851 228 Q CB -0.727 28.011 28.738 -0.000 0.000 0.911 228 Q HN 0.667 nan 8.270 nan 0.000 0.418 229 A N -0.516 122.302 122.820 -0.004 0.000 1.929 229 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 229 A C 2.231 179.828 177.584 0.022 0.000 1.176 229 A CA 1.744 53.783 52.037 0.003 0.000 0.628 229 A CB -0.749 18.234 19.000 -0.027 0.000 0.816 229 A HN 0.387 nan 8.150 nan 0.000 0.444 230 T N 0.084 114.629 114.554 -0.016 0.000 2.777 230 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 230 T C 1.959 176.607 174.700 -0.086 0.000 1.040 230 T CA 1.581 63.657 62.100 -0.040 0.000 1.141 230 T CB -0.299 68.540 68.868 -0.049 0.000 0.868 230 T HN 0.607 nan 8.240 nan 0.000 0.444 231 M N 0.125 119.656 119.600 -0.116 0.000 2.229 231 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 231 M C 2.174 178.331 176.300 -0.239 0.000 1.063 231 M CA 1.576 56.694 55.300 -0.303 0.000 1.114 231 M CB -0.392 32.056 32.600 -0.253 0.000 1.387 231 M HN 0.291 nan 8.290 nan 0.000 0.420 232 Y N 1.576 121.785 120.300 -0.152 0.000 2.200 232 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 232 Y C 2.024 177.874 175.900 -0.085 0.000 1.137 232 Y CA 2.008 60.055 58.100 -0.088 0.000 1.163 232 Y CB -0.190 38.239 38.460 -0.052 0.000 0.988 232 Y HN 0.248 nan 8.280 nan 0.000 0.518 233 K N -0.359 120.032 120.400 -0.014 0.000 2.103 233 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 233 K C 2.062 178.571 176.600 -0.152 0.000 1.048 233 K CA 1.997 58.242 56.287 -0.070 0.000 0.930 233 K CB -0.249 32.243 32.500 -0.014 0.000 0.716 233 K HN 0.414 nan 8.250 nan 0.000 0.444 234 M N 0.340 119.824 119.600 -0.194 0.000 2.067 234 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 234 M C 2.502 178.738 176.300 -0.106 0.000 1.069 234 M CA 1.780 56.975 55.300 -0.174 0.000 1.117 234 M CB -0.428 31.963 32.600 -0.349 0.000 1.334 234 M HN 0.212 nan 8.290 nan 0.000 0.407 235 A N -0.084 122.658 122.820 -0.131 0.000 1.908 235 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 235 A C 1.978 179.451 177.584 -0.185 0.000 1.181 235 A CA 2.077 54.091 52.037 -0.039 0.000 0.627 235 A CB -0.879 18.090 19.000 -0.052 0.000 0.818 235 A HN 0.574 nan 8.150 nan 0.000 0.445 236 E N -0.418 119.571 120.200 -0.351 0.000 2.085 236 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 236 E C 2.212 178.711 176.600 -0.168 0.000 0.994 236 E CA 1.612 57.826 56.400 -0.310 0.000 0.801 236 E CB -0.150 29.332 29.700 -0.363 0.000 0.743 236 E HN 0.778 nan 8.360 nan 0.000 0.453 237 Q N -0.027 119.689 119.800 -0.141 0.000 2.079 237 Q HA -0.140 4.199 4.340 -0.000 0.000 0.200 237 Q C 2.333 178.265 176.000 -0.113 0.000 0.974 237 Q CA 1.405 57.145 55.803 -0.105 0.000 0.840 237 Q CB -0.063 28.621 28.738 -0.089 0.000 0.898 237 Q HN 0.400 nan 8.270 nan 0.000 0.430 238 I N 0.595 121.091 120.570 -0.123 0.000 2.226 238 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 238 I C 2.120 178.140 176.117 -0.163 0.000 1.100 238 I CA 1.104 62.304 61.300 -0.166 0.000 1.374 238 I CB -0.236 37.654 38.000 -0.184 0.000 1.057 238 I HN 0.204 nan 8.210 nan 0.000 0.413 239 L N 0.444 121.587 121.223 -0.133 0.000 2.131 239 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 239 L C 2.729 179.541 176.870 -0.097 0.000 1.092 239 L CA 1.192 55.962 54.840 -0.117 0.000 0.759 239 L CB -0.607 41.392 42.059 -0.100 0.000 0.903 239 L HN 0.263 nan 8.230 nan 0.000 0.435 240 A N -0.309 122.456 122.820 -0.091 0.000 2.014 240 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 240 A C 2.284 179.829 177.584 -0.065 0.000 1.163 240 A CA 0.953 52.949 52.037 -0.067 0.000 0.652 240 A CB -0.240 18.724 19.000 -0.061 0.000 0.808 240 A HN 0.329 nan 8.150 nan 0.000 0.449 241 R N -1.689 118.759 120.500 -0.085 0.000 2.280 241 R HA 0.100 4.440 4.340 -0.000 0.000 0.195 241 R C 0.048 176.303 176.300 -0.074 0.000 0.935 241 R CA 0.385 56.439 56.100 -0.078 0.000 1.033 241 R CB 0.290 30.533 30.300 -0.095 0.000 0.964 241 R HN 0.445 nan 8.270 nan 0.000 0.489 242 Q N 0.313 120.057 119.800 -0.093 0.000 2.350 242 Q HA 0.111 4.451 4.340 -0.000 0.000 0.255 242 Q C -0.460 175.497 176.000 -0.070 0.000 0.951 242 Q CA -0.198 55.559 55.803 -0.077 0.000 0.751 242 Q CB 1.660 30.317 28.738 -0.136 0.000 1.296 242 Q HN -0.160 nan 8.270 nan 0.000 0.453 243 Q N 2.551 122.337 119.800 -0.022 0.000 2.291 243 Q HA 0.007 4.347 4.340 -0.000 0.000 0.205 243 Q C 0.630 176.626 176.000 -0.008 0.000 0.970 243 Q CA 0.886 56.681 55.803 -0.015 0.000 0.876 243 Q CB 0.110 28.853 28.738 0.008 0.000 0.935 243 Q HN 0.605 nan 8.270 nan 0.000 0.455 244 L N -0.240 121.001 121.223 0.029 0.000 2.554 244 L HA 0.062 4.402 4.340 -0.000 0.000 0.226 244 L C 0.024 176.910 176.870 0.028 0.000 1.137 244 L CA 0.369 55.264 54.840 0.091 0.000 0.863 244 L CB -0.055 42.160 42.059 0.260 0.000 0.985 244 L HN 0.157 nan 8.230 nan 0.000 0.451 245 I N -0.218 120.256 120.570 -0.161 0.000 2.441 245 I HA 0.038 4.208 4.170 -0.000 0.000 0.287 245 I C 1.463 177.501 176.117 -0.132 0.000 1.049 245 I CA 0.337 61.477 61.300 -0.268 0.000 1.381 245 I CB 0.901 38.692 38.000 -0.347 0.000 1.409 245 I HN 0.278 nan 8.210 nan 0.000 0.523 246 E N 3.017 123.156 120.200 -0.103 0.000 2.127 246 E HA 0.014 4.363 4.350 -0.000 0.000 0.191 246 E C 0.129 176.699 176.600 -0.050 0.000 0.964 246 E CA 0.738 57.102 56.400 -0.061 0.000 0.832 246 E CB 0.471 30.146 29.700 -0.043 0.000 0.790 246 E HN 0.790 nan 8.360 nan 0.000 0.465 247 T N -1.738 112.785 114.554 -0.052 0.000 2.883 247 T HA 0.575 4.925 4.350 -0.000 0.000 0.301 247 T C -0.670 174.018 174.700 -0.019 0.000 1.158 247 T CA -0.897 61.186 62.100 -0.029 0.000 1.007 247 T CB 2.251 71.110 68.868 -0.014 0.000 1.186 247 T HN -0.170 nan 8.240 nan 0.000 0.499 248 V N 1.487 121.403 119.914 0.004 0.000 2.588 248 V HA 0.578 4.698 4.120 -0.000 0.000 0.304 248 V C -0.565 175.556 176.094 0.045 0.000 1.042 248 V CA -0.772 61.547 62.300 0.032 0.000 0.877 248 V CB 1.728 33.580 31.823 0.049 0.000 0.996 248 V HN 1.008 nan 8.190 nan 0.000 0.425 249 E N 3.213 123.410 120.200 -0.004 0.000 2.210 249 E HA 0.573 4.923 4.350 -0.000 0.000 0.266 249 E C -1.844 174.729 176.600 -0.045 0.000 0.883 249 E CA -0.609 55.802 56.400 0.018 0.000 0.761 249 E CB 2.592 32.283 29.700 -0.016 0.000 1.156 249 E HN 0.619 nan 8.360 nan 0.000 0.412 250 Y N 0.664 120.979 120.300 0.026 0.000 2.429 250 Y HA 0.372 4.922 4.550 0.000 0.000 0.342 250 Y C 0.015 175.923 175.900 0.013 0.000 1.004 250 Y CA -0.566 57.549 58.100 0.025 0.000 1.075 250 Y CB 2.407 40.883 38.460 0.026 0.000 1.214 250 Y HN 0.359 nan 8.280 nan 0.000 0.455 251 S N 4.693 120.487 115.700 0.155 0.000 2.756 251 S HA 0.661 5.131 4.470 -0.000 0.000 0.303 251 S C -1.710 172.942 174.600 0.086 0.000 1.135 251 S CA -0.554 57.698 58.200 0.088 0.000 1.066 251 S CB 0.037 63.256 63.200 0.031 0.000 1.008 251 S HN 0.612 nan 8.310 nan 0.000 0.482 252 L N 6.729 127.994 121.223 0.069 0.000 2.372 252 L HA 0.543 4.883 4.340 -0.000 0.000 0.274 252 L C -2.324 174.544 176.870 -0.004 0.000 0.988 252 L CA -2.157 52.708 54.840 0.042 0.000 0.833 252 L CB 2.418 44.508 42.059 0.052 0.000 1.236 252 L HN 0.472 nan 8.230 nan 0.000 0.410 253 P HA 0.059 nan 4.420 nan 0.000 0.275 253 P C -1.015 176.229 177.300 -0.094 0.000 1.228 253 P CA -0.414 62.649 63.100 -0.063 0.000 0.786 253 P CB 1.007 32.667 31.700 -0.066 0.000 0.927 254 N N 2.321 120.921 118.700 -0.166 0.000 2.527 254 N HA 0.111 4.851 4.740 -0.000 0.000 0.236 254 N C -0.724 174.485 175.510 -0.501 0.000 0.999 254 N CA -0.268 52.635 53.050 -0.246 0.000 0.935 254 N CB 0.044 38.411 38.487 -0.201 0.000 1.132 254 N HN 0.153 nan 8.380 nan 0.000 0.511 255 K N 3.472 123.712 120.400 -0.266 0.000 2.250 255 K HA 0.171 4.491 4.320 -0.000 0.000 0.285 255 K C -0.375 176.168 176.600 -0.095 0.000 1.097 255 K CA -0.552 55.608 56.287 -0.211 0.000 0.913 255 K CB 0.422 32.907 32.500 -0.026 0.000 1.179 255 K HN 0.481 nan 8.250 nan 0.000 0.462 256 H N 2.202 121.277 119.070 0.009 0.000 2.683 256 H HA 0.067 4.623 4.556 -0.000 0.000 0.339 256 H C -0.580 174.731 175.328 -0.027 0.000 1.081 256 H CA 0.197 56.284 56.048 0.066 0.000 1.432 256 H CB 0.363 30.136 29.762 0.019 0.000 1.462 256 H HN 0.379 nan 8.280 nan 0.000 0.557 257 Y N 2.383 122.795 120.300 0.186 0.000 2.328 257 Y HA 0.181 4.731 4.550 -0.000 0.000 0.333 257 Y C -0.333 175.875 175.900 0.513 0.000 0.958 257 Y CA -0.699 57.515 58.100 0.189 0.000 1.167 257 Y CB 0.698 39.190 38.460 0.053 0.000 1.151 257 Y HN 0.391 nan 8.280 nan 0.000 0.470 258 F N 2.016 122.187 119.950 0.368 0.000 2.399 258 F HA 0.313 4.840 4.527 -0.000 0.000 0.334 258 F C 0.818 176.812 175.800 0.323 0.000 1.097 258 F CA -1.791 56.391 58.000 0.303 0.000 1.076 258 F CB 0.891 39.982 39.000 0.152 0.000 1.162 258 F HN 0.472 nan 8.300 nan 0.000 0.495 259 E N 2.684 123.087 120.200 0.337 0.000 2.418 259 E HA 0.160 4.510 4.350 -0.000 0.000 0.261 259 E C -0.643 175.955 176.600 -0.004 0.000 1.070 259 E CA 0.196 56.547 56.400 -0.083 0.000 0.931 259 E CB 0.886 30.533 29.700 -0.090 0.000 0.954 259 E HN 0.367 nan 8.360 nan 0.000 0.439 260 I N 2.297 122.809 120.570 -0.096 0.000 2.382 260 I HA 0.079 4.249 4.170 -0.000 0.000 0.285 260 I C -0.219 175.905 176.117 0.012 0.000 1.007 260 I CA -0.739 60.572 61.300 0.018 0.000 1.142 260 I CB 1.287 39.310 38.000 0.039 0.000 1.289 260 I HN 0.352 nan 8.210 nan 0.000 0.453 261 D N 7.258 127.704 120.400 0.076 0.000 2.339 261 D HA 0.177 4.817 4.640 -0.000 0.000 0.256 261 D C 0.301 176.690 176.300 0.148 0.000 1.214 261 D CA 0.271 54.326 54.000 0.091 0.000 0.877 261 D CB 1.158 42.034 40.800 0.126 0.000 1.111 261 D HN 0.475 nan 8.370 nan 0.000 0.478 262 L N 2.973 124.177 121.223 -0.031 0.000 2.857 262 L HA 0.027 4.367 4.340 -0.000 0.000 0.249 262 L C 2.123 178.715 176.870 -0.462 0.000 1.172 262 L CA -0.099 54.558 54.840 -0.305 0.000 0.980 262 L CB 0.108 42.010 42.059 -0.262 0.000 1.299 262 L HN 0.348 nan 8.230 nan 0.000 0.535 263 S N 0.279 115.877 115.700 -0.169 0.000 2.419 263 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 263 S C 1.762 176.315 174.600 -0.077 0.000 1.016 263 S CA 0.557 58.698 58.200 -0.099 0.000 0.974 263 S CB -0.522 62.680 63.200 0.003 0.000 0.786 263 S HN 0.702 nan 8.310 nan 0.000 0.492 264 W N 1.712 123.040 121.300 0.047 0.000 2.468 264 W HA 0.087 4.747 4.660 -0.000 0.000 0.262 264 W C 0.679 177.243 176.519 0.075 0.000 1.241 264 W CA 0.556 57.930 57.345 0.049 0.000 1.232 264 W CB -1.085 28.404 29.460 0.048 0.000 1.124 264 W HN 0.503 nan 8.180 nan 0.000 0.597 265 H N 1.859 120.484 119.070 -0.740 0.000 2.690 265 H HA 0.248 4.804 4.556 -0.000 0.000 0.280 265 H C 0.555 175.686 175.328 -0.329 0.000 1.138 265 H CA -0.507 55.164 56.048 -0.629 0.000 1.241 265 H CB -0.076 28.993 29.762 -1.154 0.000 1.394 265 H HN -0.007 nan 8.280 nan 0.000 0.489 266 K N 3.583 123.730 120.400 -0.422 0.000 3.088 266 K HA -0.213 4.107 4.320 -0.000 0.000 0.273 266 K C 0.858 177.356 176.600 -0.169 0.000 1.111 266 K CA 0.710 56.814 56.287 -0.305 0.000 0.803 266 K CB -1.553 30.711 32.500 -0.393 0.000 1.226 266 K HN 1.095 nan 8.250 nan 0.000 0.485 267 G N 0.260 108.979 108.800 -0.134 0.000 2.225 267 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.267 267 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.267 267 G C 0.045 174.892 174.900 -0.088 0.000 1.024 267 G CA 0.255 45.303 45.100 -0.086 0.000 0.784 267 G HN 0.234 nan 8.290 nan 0.000 0.507 268 L N 0.394 121.545 121.223 -0.120 0.000 2.499 268 L HA 0.320 4.660 4.340 -0.000 0.000 0.273 268 L C 0.486 177.305 176.870 -0.085 0.000 1.195 268 L CA 0.285 55.068 54.840 -0.095 0.000 0.882 268 L CB 0.747 42.743 42.059 -0.105 0.000 1.133 268 L HN 0.271 nan 8.230 nan 0.000 0.483 269 Q N 4.132 123.897 119.800 -0.057 0.000 2.368 269 Q HA 0.242 4.582 4.340 -0.000 0.000 0.256 269 Q C -0.248 175.725 176.000 -0.046 0.000 0.980 269 Q CA 0.066 55.843 55.803 -0.044 0.000 0.887 269 Q CB 0.979 29.701 28.738 -0.027 0.000 1.221 269 Q HN 0.581 nan 8.270 nan 0.000 0.458 270 N N 0.886 119.552 118.700 -0.057 0.000 2.301 270 N HA 0.015 4.755 4.740 -0.000 0.000 0.247 270 N C -1.118 174.326 175.510 -0.110 0.000 1.347 270 N CA 0.102 53.102 53.050 -0.082 0.000 0.844 270 N CB 0.880 39.308 38.487 -0.098 0.000 1.332 270 N HN 0.500 nan 8.380 nan 0.000 0.494 271 T N -4.219 110.299 114.554 -0.061 0.000 2.926 271 T HA 0.757 5.107 4.350 -0.000 0.000 0.289 271 T C 1.096 175.797 174.700 0.002 0.000 1.054 271 T CA -0.108 61.965 62.100 -0.045 0.000 1.015 271 T CB 1.528 70.386 68.868 -0.016 0.000 1.167 271 T HN 0.189 nan 8.240 nan 0.000 0.526 272 G N 2.113 110.938 108.800 0.041 0.000 2.685 272 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.329 272 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.329 272 G C 0.757 175.708 174.900 0.085 0.000 1.271 272 G CA 0.867 46.015 45.100 0.080 0.000 1.003 272 G HN 0.896 nan 8.290 nan 0.000 0.549 273 K N 1.197 121.636 120.400 0.065 0.000 2.280 273 K HA 0.044 4.364 4.320 -0.000 0.000 0.202 273 K C 2.013 178.646 176.600 0.054 0.000 1.047 273 K CA 1.593 57.917 56.287 0.062 0.000 0.942 273 K CB -0.419 32.104 32.500 0.039 0.000 0.739 273 K HN 0.534 nan 8.250 nan 0.000 0.457 274 N N 0.027 118.748 118.700 0.035 0.000 2.336 274 N HA 0.124 4.864 4.740 -0.000 0.000 0.189 274 N C -0.587 174.929 175.510 0.011 0.000 1.113 274 N CA -0.069 52.993 53.050 0.020 0.000 0.858 274 N CB 0.489 38.976 38.487 0.001 0.000 0.970 274 N HN 0.070 nan 8.380 nan 0.000 0.471 275 A N 0.765 123.596 122.820 0.020 0.000 2.451 275 A HA 0.135 4.455 4.320 -0.000 0.000 0.266 275 A C 0.648 178.278 177.584 0.078 0.000 1.119 275 A CA 0.184 52.181 52.037 -0.066 0.000 0.786 275 A CB 0.316 19.235 19.000 -0.136 0.000 1.061 275 A HN 0.318 nan 8.150 nan 0.000 0.503 276 E N 1.483 121.698 120.200 0.024 0.000 2.441 276 E HA 0.144 4.494 4.350 -0.000 0.000 0.207 276 E C -0.627 176.109 176.600 0.227 0.000 0.803 276 E CA 0.166 56.663 56.400 0.162 0.000 1.240 276 E CB 0.863 30.616 29.700 0.087 0.000 1.233 276 E HN 0.483 nan 8.360 nan 0.000 0.590 277 V N 2.243 122.191 119.914 0.057 0.000 2.398 277 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 277 V C -0.887 175.233 176.094 0.043 0.000 1.026 277 V CA -0.381 61.997 62.300 0.129 0.000 0.868 277 V CB 0.787 32.645 31.823 0.058 0.000 0.982 277 V HN 0.036 nan 8.190 nan 0.000 0.443 278 F N 1.895 121.929 119.950 0.140 0.000 2.611 278 F HA 0.801 5.328 4.527 -0.000 0.000 0.324 278 F C 0.352 176.247 175.800 0.159 0.000 1.061 278 F CA -0.901 57.210 58.000 0.186 0.000 0.954 278 F CB 1.953 41.114 39.000 0.268 0.000 1.301 278 F HN 0.468 nan 8.300 nan 0.000 0.482 279 A N 2.761 125.784 122.820 0.338 0.000 2.273 279 A HA 0.692 5.012 4.320 -0.000 0.000 0.320 279 A C -2.773 174.796 177.584 -0.026 0.000 1.358 279 A CA -1.750 50.373 52.037 0.144 0.000 0.910 279 A CB -0.118 18.953 19.000 0.119 0.000 1.159 279 A HN 0.337 nan 8.150 nan 0.000 0.526 280 P HA 0.135 nan 4.420 nan 0.000 0.268 280 P C -0.690 176.331 177.300 -0.466 0.000 1.204 280 P CA 0.188 62.870 63.100 -0.696 0.000 0.768 280 P CB 0.577 31.868 31.700 -0.681 0.000 0.842 281 Q N 1.734 121.213 119.800 -0.534 0.000 2.314 281 Q HA 0.230 4.570 4.340 -0.000 0.000 0.259 281 Q C 0.849 176.675 176.000 -0.290 0.000 0.951 281 Q CA -0.151 55.399 55.803 -0.422 0.000 0.909 281 Q CB 1.447 29.816 28.738 -0.615 0.000 1.236 281 Q HN 0.371 nan 8.270 nan 0.000 0.444 282 S N 1.925 117.506 115.700 -0.199 0.000 2.406 282 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 282 S C 0.238 174.774 174.600 -0.106 0.000 1.020 282 S CA 1.369 59.486 58.200 -0.138 0.000 0.965 282 S CB 0.100 63.242 63.200 -0.096 0.000 0.798 282 S HN 0.795 nan 8.310 nan 0.000 0.488 283 D N -0.775 119.569 120.400 -0.093 0.000 2.648 283 D HA 0.463 5.103 4.640 -0.000 0.000 0.244 283 D C -3.085 173.199 176.300 -0.027 0.000 1.244 283 D CA -1.520 52.451 54.000 -0.048 0.000 0.772 283 D CB 0.343 41.123 40.800 -0.032 0.000 1.379 283 D HN -0.107 nan 8.370 nan 0.000 0.428 284 P HA 0.300 nan 4.420 nan 0.000 0.277 284 P C -0.984 176.366 177.300 0.082 0.000 1.276 284 P CA -0.607 62.520 63.100 0.045 0.000 0.788 284 P CB 0.361 32.101 31.700 0.066 0.000 1.114 285 N N -2.042 116.688 118.700 0.051 0.000 2.277 285 N HA 0.314 5.054 4.740 -0.000 0.000 0.286 285 N C -0.193 175.333 175.510 0.027 0.000 1.140 285 N CA -0.720 52.317 53.050 -0.021 0.000 0.799 285 N CB 1.627 40.036 38.487 -0.129 0.000 1.596 285 N HN 0.475 nan 8.380 nan 0.000 0.473 286 G N 0.153 108.970 108.800 0.028 0.000 2.554 286 G HA2 0.370 4.330 3.960 -0.000 0.000 0.238 286 G HA3 0.370 4.330 3.960 -0.000 0.000 0.238 286 G C -0.743 174.131 174.900 -0.044 0.000 1.259 286 G CA -0.173 44.936 45.100 0.015 0.000 0.843 286 G HN 0.517 nan 8.290 nan 0.000 0.582 287 L N 2.514 123.721 121.223 -0.027 0.000 2.439 287 L HA 0.574 4.914 4.340 -0.000 0.000 0.270 287 L C -1.182 175.677 176.870 -0.018 0.000 0.972 287 L CA -0.876 53.950 54.840 -0.025 0.000 0.836 287 L CB 1.762 43.812 42.059 -0.016 0.000 1.255 287 L HN 0.329 nan 8.230 nan 0.000 0.404 288 I N 4.390 124.953 120.570 -0.012 0.000 2.466 288 I HA 0.513 4.683 4.170 -0.000 0.000 0.289 288 I C -0.367 175.765 176.117 0.026 0.000 1.026 288 I CA -0.636 60.662 61.300 -0.003 0.000 1.078 288 I CB 1.693 39.682 38.000 -0.019 0.000 1.249 288 I HN 0.610 nan 8.210 nan 0.000 0.429 289 K N 4.877 125.297 120.400 0.033 0.000 2.375 289 K HA 0.834 5.154 4.320 -0.000 0.000 0.249 289 K C -1.024 175.617 176.600 0.069 0.000 0.942 289 K CA -0.589 55.731 56.287 0.056 0.000 0.806 289 K CB 2.941 35.464 32.500 0.038 0.000 1.227 289 K HN 0.855 nan 8.250 nan 0.000 0.430 290 C N -0.979 118.382 119.300 0.102 0.000 3.171 290 C HA 0.614 5.074 4.460 -0.000 0.000 0.336 290 C C -0.875 174.184 174.990 0.116 0.000 1.198 290 C CA -0.593 58.489 59.018 0.106 0.000 1.319 290 C CB 1.216 29.033 27.740 0.128 0.000 1.682 290 C HN 0.742 nan 8.230 nan 0.000 0.497 291 T N 2.863 117.472 114.554 0.091 0.000 2.786 291 T HA 0.635 4.985 4.350 -0.000 0.000 0.283 291 T C -0.374 174.377 174.700 0.084 0.000 0.992 291 T CA -0.311 61.834 62.100 0.075 0.000 0.954 291 T CB 1.399 70.293 68.868 0.043 0.000 0.934 291 T HN 0.802 nan 8.240 nan 0.000 0.440 292 V N 2.859 122.817 119.914 0.073 0.000 2.459 292 V HA 0.867 4.987 4.120 -0.000 0.000 0.295 292 V C 0.648 176.755 176.094 0.022 0.000 1.029 292 V CA -0.408 61.927 62.300 0.058 0.000 0.874 292 V CB 1.696 33.511 31.823 -0.015 0.000 0.985 292 V HN 1.038 nan 8.190 nan 0.000 0.438 293 G N 3.968 112.784 108.800 0.028 0.000 3.176 293 G HA2 0.618 4.578 3.960 -0.000 0.000 0.272 293 G HA3 0.618 4.578 3.960 -0.000 0.000 0.272 293 G C -0.957 173.946 174.900 0.006 0.000 1.349 293 G CA -1.044 44.060 45.100 0.007 0.000 0.953 293 G HN 0.548 nan 8.290 nan 0.000 0.559 294 R N 0.311 120.811 120.500 -0.000 0.000 2.404 294 R HA 0.492 4.832 4.340 -0.000 0.000 0.291 294 R C 0.353 176.660 176.300 0.013 0.000 1.025 294 R CA -0.350 55.751 56.100 0.001 0.000 0.991 294 R CB 1.435 31.730 30.300 -0.009 0.000 1.053 294 R HN 0.521 nan 8.270 nan 0.000 0.479 295 S N 0.000 115.711 115.700 0.018 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.212 58.200 0.021 0.000 1.107 295 S CB 0.000 63.213 63.200 0.021 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517