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 1y1v_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDcFCEDHc DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.597 176.600 -0.005 0.000 1.382 3 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 3 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 4 E N 0.046 120.242 120.200 -0.007 0.000 2.182 4 E HA 0.264 4.614 4.350 0.000 0.000 0.195 4 E C 0.958 177.555 176.600 -0.004 0.000 0.933 4 E CA 0.555 56.952 56.400 -0.005 0.000 0.940 4 E CB 1.017 30.713 29.700 -0.007 0.000 0.945 4 E HN 0.247 nan 8.360 nan 0.000 0.477 5 G N 1.169 109.965 108.800 -0.007 0.000 3.244 5 G HA2 0.148 4.108 3.960 0.000 0.000 0.197 5 G HA3 0.148 4.108 3.960 0.000 0.000 0.197 5 G C -2.318 172.578 174.900 -0.007 0.000 1.531 5 G CA -0.502 44.595 45.100 -0.005 0.000 0.747 5 G HN -0.021 nan 8.290 nan 0.000 0.763 6 P HA 0.008 nan 4.420 nan 0.000 0.237 6 P C -0.334 176.954 177.300 -0.020 0.000 1.149 6 P CA 0.723 63.813 63.100 -0.016 0.000 1.254 6 P CB -0.220 31.461 31.700 -0.032 0.000 1.382 7 Q N 0.823 120.617 119.800 -0.010 0.000 2.222 7 Q HA 0.581 4.921 4.340 0.000 0.000 0.211 7 Q C -0.018 175.973 176.000 -0.014 0.000 1.013 7 Q CA -0.909 54.886 55.803 -0.014 0.000 0.993 7 Q CB 1.022 29.758 28.738 -0.003 0.000 1.151 7 Q HN 0.175 nan 8.270 nan 0.000 0.544 8 V N 0.040 119.943 119.914 -0.019 0.000 3.049 8 V HA 0.289 4.410 4.120 0.000 0.000 0.309 8 V C -0.728 175.371 176.094 0.008 0.000 1.148 8 V CA -0.782 61.511 62.300 -0.012 0.000 0.990 8 V CB 2.225 33.997 31.823 -0.084 0.000 1.039 8 V HN 0.710 nan 8.190 nan 0.000 0.430 9 K N 2.173 122.598 120.400 0.041 0.000 2.826 9 K HA 0.477 4.797 4.320 0.000 0.000 0.206 9 K C -0.310 176.336 176.600 0.078 0.000 1.116 9 K CA -0.379 55.940 56.287 0.053 0.000 1.045 9 K CB 0.670 33.206 32.500 0.059 0.000 0.758 9 K HN 0.601 nan 8.250 nan 0.000 0.465 10 I N 2.260 122.888 120.570 0.097 0.000 2.907 10 I HA -0.405 3.765 4.170 0.000 0.000 0.201 10 I C 1.175 177.356 176.117 0.106 0.000 0.920 10 I CA 0.969 62.351 61.300 0.137 0.000 2.606 10 I CB -0.161 37.890 38.000 0.085 0.000 0.713 10 I HN 0.307 nan 8.210 nan 0.000 0.360 11 R N 5.124 125.686 120.500 0.102 0.000 1.222 11 R HA 0.275 4.615 4.340 0.000 0.000 0.089 11 R C 0.126 176.474 176.300 0.080 0.000 1.314 11 R CA -0.674 55.475 56.100 0.081 0.000 2.025 11 R CB 0.092 30.409 30.300 0.029 0.000 0.991 11 R HN 0.574 nan 8.270 nan 0.000 0.686 12 E N 0.040 120.280 120.200 0.068 0.000 2.422 12 E HA 0.293 4.643 4.350 0.000 0.000 0.260 12 E C -0.945 175.697 176.600 0.069 0.000 1.108 12 E CA 0.070 56.508 56.400 0.063 0.000 0.943 12 E CB 0.720 30.452 29.700 0.052 0.000 0.961 12 E HN 0.488 nan 8.360 nan 0.000 0.443 13 A N 1.301 124.159 122.820 0.063 0.000 2.560 13 A HA 0.465 4.786 4.320 0.000 0.000 0.300 13 A C -0.620 176.996 177.584 0.053 0.000 1.062 13 A CA -0.364 51.715 52.037 0.069 0.000 0.767 13 A CB 1.013 20.060 19.000 0.078 0.000 1.288 13 A HN 0.578 nan 8.150 nan 0.000 0.396 14 S N 1.492 117.224 115.700 0.052 0.000 3.331 14 S HA 0.543 5.013 4.470 0.000 0.000 0.316 14 S C 0.963 175.587 174.600 0.039 0.000 1.104 14 S CA 0.249 58.474 58.200 0.041 0.000 0.977 14 S CB 0.776 63.998 63.200 0.037 0.000 1.370 14 S HN 0.934 nan 8.310 nan 0.000 0.731 15 K N 0.211 120.631 120.400 0.034 0.000 2.296 15 K HA 0.067 4.387 4.320 0.000 0.000 0.200 15 K C 0.056 176.677 176.600 0.036 0.000 1.048 15 K CA 1.410 57.715 56.287 0.031 0.000 0.966 15 K CB -0.155 32.359 32.500 0.025 0.000 0.754 15 K HN 0.598 nan 8.250 nan 0.000 0.466 16 D N -0.478 119.945 120.400 0.040 0.000 2.514 16 D HA 0.088 4.728 4.640 0.000 0.000 0.225 16 D C -0.330 176.001 176.300 0.052 0.000 1.159 16 D CA -0.065 53.961 54.000 0.043 0.000 0.823 16 D CB 0.549 41.371 40.800 0.037 0.000 1.097 16 D HN 0.088 nan 8.370 nan 0.000 0.519 17 N N 0.454 119.187 118.700 0.056 0.000 2.262 17 N HA 0.379 5.119 4.740 0.000 0.000 0.295 17 N C -0.902 174.661 175.510 0.090 0.000 1.161 17 N CA -0.425 52.664 53.050 0.065 0.000 0.767 17 N CB 3.401 41.918 38.487 0.049 0.000 1.499 17 N HN -0.287 nan 8.380 nan 0.000 0.476 18 V N 0.884 120.872 119.914 0.122 0.000 2.564 18 V HA 0.082 4.202 4.120 0.000 0.000 0.259 18 V C -0.608 175.622 176.094 0.226 0.000 0.936 18 V CA -0.725 61.702 62.300 0.211 0.000 0.867 18 V CB 0.909 32.916 31.823 0.306 0.000 1.076 18 V HN 0.529 nan 8.190 nan 0.000 0.476 19 D N 4.435 124.897 120.400 0.104 0.000 2.349 19 D HA 0.292 4.932 4.640 0.000 0.000 0.266 19 D C -0.503 175.844 176.300 0.079 0.000 1.293 19 D CA 0.435 54.435 54.000 -0.000 0.000 0.926 19 D CB 0.236 41.040 40.800 0.006 0.000 1.090 19 D HN 0.421 nan 8.370 nan 0.000 0.502 20 F N 1.547 121.481 119.950 -0.025 0.000 2.601 20 F HA 0.526 5.053 4.527 0.000 0.000 0.309 20 F C -0.814 174.927 175.800 -0.099 0.000 1.089 20 F CA -1.389 56.582 58.000 -0.048 0.000 0.940 20 F CB 0.780 39.762 39.000 -0.030 0.000 1.273 20 F HN -0.002 nan 8.300 nan 0.000 0.450 21 I N 4.409 125.039 120.570 0.099 0.000 2.268 21 I HA 0.224 4.394 4.170 0.000 0.000 0.290 21 I C -0.539 175.604 176.117 0.042 0.000 1.125 21 I CA -0.397 60.841 61.300 -0.104 0.000 1.236 21 I CB 0.867 38.763 38.000 -0.174 0.000 1.469 21 I HN 0.600 nan 8.210 nan 0.000 0.512 22 L N 7.311 128.613 121.223 0.131 0.000 2.385 22 L HA 0.238 4.578 4.340 0.000 0.000 0.281 22 L C 0.522 177.442 176.870 0.084 0.000 1.106 22 L CA 0.203 55.133 54.840 0.152 0.000 0.856 22 L CB 0.291 42.494 42.059 0.240 0.000 1.186 22 L HN 0.591 nan 8.230 nan 0.000 0.453 23 S N 2.643 118.376 115.700 0.055 0.000 2.767 23 S HA 0.348 4.818 4.470 0.000 0.000 0.300 23 S C 0.144 174.786 174.600 0.069 0.000 1.123 23 S CA -0.813 57.429 58.200 0.070 0.000 0.992 23 S CB 1.004 64.222 63.200 0.031 0.000 1.138 23 S HN 0.759 nan 8.310 nan 0.000 0.550 24 N N -0.187 118.561 118.700 0.080 0.000 2.691 24 N HA -0.163 4.577 4.740 0.000 0.000 0.277 24 N C -0.346 175.192 175.510 0.047 0.000 1.029 24 N CA 0.777 53.865 53.050 0.063 0.000 0.798 24 N CB -1.529 36.979 38.487 0.034 0.000 0.922 24 N HN 0.980 nan 8.380 nan 0.000 0.562 25 V N -2.260 117.698 119.914 0.073 0.000 3.065 25 V HA 0.727 4.847 4.120 0.000 0.000 0.312 25 V C -0.483 175.630 176.094 0.031 0.000 1.412 25 V CA -0.888 61.409 62.300 -0.004 0.000 1.039 25 V CB 1.698 33.444 31.823 -0.129 0.000 1.077 25 V HN 0.148 nan 8.190 nan 0.000 0.473 26 D N -0.046 120.328 120.400 -0.043 0.000 2.248 26 D HA 0.607 5.247 4.640 0.000 0.000 0.246 26 D C 0.566 176.832 176.300 -0.057 0.000 1.027 26 D CA -0.417 53.591 54.000 0.014 0.000 0.853 26 D CB 2.168 42.971 40.800 0.005 0.000 1.243 26 D HN 0.712 nan 8.370 nan 0.000 0.462 27 L N 3.135 124.431 121.223 0.121 0.000 1.951 27 L HA -0.219 4.121 4.340 0.000 0.000 0.222 27 L C 2.030 178.897 176.870 -0.005 0.000 1.078 27 L CA 2.546 57.468 54.840 0.136 0.000 0.778 27 L CB -0.821 41.359 42.059 0.202 0.000 0.893 27 L HN 0.584 nan 8.230 nan 0.000 0.436 28 A N -0.367 122.465 122.820 0.020 0.000 1.883 28 A HA -0.477 3.843 4.320 0.000 0.000 0.232 28 A C 2.466 180.027 177.584 -0.038 0.000 1.671 28 A CA 3.666 55.700 52.037 -0.004 0.000 0.748 28 A CB -1.377 17.622 19.000 -0.001 0.000 0.850 28 A HN 0.748 nan 8.150 nan 0.000 0.488 29 M N -0.763 118.800 119.600 -0.062 0.000 2.073 29 M HA -0.187 4.293 4.480 0.000 0.000 0.258 29 M C 2.271 178.510 176.300 -0.102 0.000 1.070 29 M CA 2.562 57.815 55.300 -0.078 0.000 1.103 29 M CB -0.389 32.158 32.600 -0.089 0.000 1.321 29 M HN 0.537 nan 8.290 nan 0.000 0.405 30 A N 0.371 123.064 122.820 -0.212 0.000 1.903 30 A HA -0.293 4.027 4.320 0.000 0.000 0.219 30 A C 1.827 179.445 177.584 0.056 0.000 1.191 30 A CA 2.554 54.457 52.037 -0.223 0.000 0.638 30 A CB -1.359 17.181 19.000 -0.766 0.000 0.823 30 A HN 0.747 nan 8.150 nan 0.000 0.451 31 N N -0.542 118.169 118.700 0.019 0.000 2.092 31 N HA -0.101 4.639 4.740 0.000 0.000 0.189 31 N C 1.883 177.352 175.510 -0.068 0.000 1.040 31 N CA 1.760 54.747 53.050 -0.105 0.000 0.845 31 N CB -0.292 38.099 38.487 -0.160 0.000 1.017 31 N HN 0.354 nan 8.380 nan 0.000 0.426 32 S N 0.735 116.406 115.700 -0.048 0.000 2.412 32 S HA -0.265 4.205 4.470 0.000 0.000 0.246 32 S C 1.788 176.377 174.600 -0.018 0.000 1.073 32 S CA 1.736 59.916 58.200 -0.033 0.000 1.186 32 S CB -1.035 62.148 63.200 -0.028 0.000 1.084 32 S HN 0.471 nan 8.310 nan 0.000 0.434 33 L N 2.612 123.831 121.223 -0.006 0.000 1.978 33 L HA -0.210 4.131 4.340 0.000 0.000 0.218 33 L C 2.344 179.236 176.870 0.037 0.000 1.075 33 L CA 2.519 57.370 54.840 0.020 0.000 0.767 33 L CB -1.048 41.031 42.059 0.033 0.000 0.890 33 L HN 0.342 nan 8.230 nan 0.000 0.434 34 R N -0.287 120.240 120.500 0.045 0.000 2.136 34 R HA -0.261 4.079 4.340 0.000 0.000 0.242 34 R C 2.332 178.635 176.300 0.005 0.000 1.131 34 R CA 2.538 58.662 56.100 0.039 0.000 0.937 34 R CB -0.400 29.875 30.300 -0.042 0.000 0.863 34 R HN 0.515 nan 8.270 nan 0.000 0.435 35 R N 0.126 120.609 120.500 -0.028 0.000 2.083 35 R HA -0.115 4.225 4.340 0.000 0.000 0.237 35 R C 2.434 178.738 176.300 0.007 0.000 1.137 35 R CA 1.847 57.934 56.100 -0.021 0.000 0.951 35 R CB -0.719 29.561 30.300 -0.033 0.000 0.851 35 R HN 0.154 nan 8.270 nan 0.000 0.434 36 V N 1.936 121.857 119.914 0.011 0.000 2.233 36 V HA -0.289 3.831 4.120 0.000 0.000 0.247 36 V C 2.489 178.605 176.094 0.037 0.000 1.050 36 V CA 2.107 64.420 62.300 0.022 0.000 1.010 36 V CB -0.605 31.229 31.823 0.018 0.000 0.637 36 V HN 0.302 nan 8.190 nan 0.000 0.444 37 M N -0.875 118.752 119.600 0.045 0.000 2.255 37 M HA -0.205 4.275 4.480 0.000 0.000 0.259 37 M C 2.074 178.410 176.300 0.060 0.000 1.071 37 M CA 1.931 57.266 55.300 0.059 0.000 1.074 37 M CB -0.577 32.071 32.600 0.081 0.000 1.384 37 M HN 0.337 nan 8.290 nan 0.000 0.415 38 I N -0.628 119.971 120.570 0.050 0.000 2.260 38 I HA -0.110 4.060 4.170 0.000 0.000 0.237 38 I C 1.952 178.106 176.117 0.062 0.000 1.075 38 I CA 1.153 62.483 61.300 0.050 0.000 1.376 38 I CB -0.213 37.806 38.000 0.032 0.000 1.107 38 I HN 0.191 nan 8.210 nan 0.000 0.420 39 A N -0.589 122.265 122.820 0.056 0.000 2.538 39 A HA 0.252 4.572 4.320 0.000 0.000 0.269 39 A C 1.079 178.708 177.584 0.076 0.000 1.231 39 A CA -0.164 51.917 52.037 0.074 0.000 0.948 39 A CB -0.017 19.020 19.000 0.063 0.000 1.110 39 A HN 0.333 nan 8.150 nan 0.000 0.529 40 E N -0.537 119.700 120.200 0.061 0.000 2.676 40 E HA 0.275 4.625 4.350 0.000 0.000 0.222 40 E C -0.652 175.979 176.600 0.052 0.000 0.968 40 E CA -0.079 56.353 56.400 0.054 0.000 1.090 40 E CB 0.786 30.507 29.700 0.035 0.000 1.066 40 E HN 0.513 nan 8.360 nan 0.000 0.496 41 I N 3.835 124.438 120.570 0.056 0.000 2.312 41 I HA 0.167 4.337 4.170 0.000 0.000 0.291 41 I C -2.339 173.798 176.117 0.035 0.000 1.031 41 I CA -2.269 59.057 61.300 0.044 0.000 1.293 41 I CB 0.904 38.932 38.000 0.046 0.000 1.403 41 I HN -0.238 nan 8.210 nan 0.000 0.484 42 P HA 0.197 nan 4.420 nan 0.000 0.268 42 P C -0.798 176.453 177.300 -0.081 0.000 1.205 42 P CA 0.020 63.070 63.100 -0.083 0.000 0.771 42 P CB 0.772 32.398 31.700 -0.123 0.000 0.858 43 T N 1.421 115.900 114.554 -0.125 0.000 2.792 43 T HA 0.504 4.854 4.350 0.000 0.000 0.303 43 T C -1.071 173.604 174.700 -0.042 0.000 1.310 43 T CA -0.577 61.511 62.100 -0.021 0.000 1.007 43 T CB 0.924 69.864 68.868 0.121 0.000 1.335 43 T HN 0.322 nan 8.240 nan 0.000 0.504 44 L N 1.194 122.462 121.223 0.075 0.000 2.334 44 L HA 0.951 5.291 4.340 0.000 0.000 0.272 44 L C -0.909 176.139 176.870 0.297 0.000 1.020 44 L CA -0.356 54.565 54.840 0.135 0.000 0.812 44 L CB 1.169 43.249 42.059 0.035 0.000 1.264 44 L HN 0.947 nan 8.230 nan 0.000 0.439 45 A N 4.035 127.090 122.820 0.390 0.000 2.597 45 A HA 0.461 4.781 4.320 0.000 0.000 0.292 45 A C -1.028 176.643 177.584 0.145 0.000 1.057 45 A CA -0.717 51.437 52.037 0.194 0.000 0.674 45 A CB 0.626 19.626 19.000 0.001 0.000 1.278 45 A HN 0.683 nan 8.150 nan 0.000 0.416 46 I N 1.232 121.813 120.570 0.017 0.000 2.742 46 I HA 0.005 4.175 4.170 0.000 0.000 0.287 46 I C 0.269 176.374 176.117 -0.020 0.000 1.186 46 I CA 1.018 62.323 61.300 0.008 0.000 1.417 46 I CB 0.387 38.371 38.000 -0.026 0.000 1.377 46 I HN 0.776 nan 8.210 nan 0.000 0.556 47 D N 4.305 124.739 120.400 0.056 0.000 2.696 47 D HA 0.246 4.886 4.640 0.000 0.000 0.269 47 D C -0.478 175.848 176.300 0.042 0.000 1.319 47 D CA 0.006 54.038 54.000 0.053 0.000 0.826 47 D CB 0.519 41.462 40.800 0.238 0.000 1.086 47 D HN 0.430 nan 8.370 nan 0.000 0.481 48 S N -0.630 115.083 115.700 0.022 0.000 2.675 48 S HA 0.391 4.861 4.470 0.000 0.000 0.297 48 S C -2.162 172.449 174.600 0.018 0.000 1.035 48 S CA -0.678 57.535 58.200 0.020 0.000 0.852 48 S CB 0.998 64.214 63.200 0.027 0.000 1.051 48 S HN -0.099 nan 8.310 nan 0.000 0.451 49 V N 3.644 123.567 119.914 0.014 0.000 2.567 49 V HA 0.465 4.585 4.120 0.000 0.000 0.298 49 V C -0.414 175.688 176.094 0.014 0.000 1.047 49 V CA -0.578 61.730 62.300 0.015 0.000 0.880 49 V CB 1.684 33.513 31.823 0.011 0.000 1.009 49 V HN 0.870 nan 8.190 nan 0.000 0.429 50 E N 3.413 123.623 120.200 0.017 0.000 2.089 50 E HA 0.474 4.824 4.350 0.000 0.000 0.284 50 E C -0.931 175.675 176.600 0.010 0.000 1.023 50 E CA -0.318 56.090 56.400 0.014 0.000 0.819 50 E CB 1.455 31.168 29.700 0.021 0.000 1.076 50 E HN 0.515 nan 8.360 nan 0.000 0.396 51 V N 5.315 125.233 119.914 0.006 0.000 2.348 51 V HA 0.054 4.174 4.120 0.000 0.000 0.270 51 V C 1.080 177.173 176.094 -0.003 0.000 1.037 51 V CA -0.049 62.252 62.300 0.000 0.000 0.872 51 V CB 1.153 32.976 31.823 -0.000 0.000 1.002 51 V HN 0.829 nan 8.190 nan 0.000 0.464 52 E N 3.477 123.674 120.200 -0.005 0.000 2.030 52 E HA 0.026 4.376 4.350 0.000 0.000 0.189 52 E C 0.017 176.607 176.600 -0.017 0.000 0.974 52 E CA 0.920 57.315 56.400 -0.007 0.000 0.807 52 E CB 0.492 30.190 29.700 -0.004 0.000 0.771 52 E HN 0.689 nan 8.360 nan 0.000 0.451 53 T N 0.389 114.927 114.554 -0.027 0.000 3.172 53 T HA 0.280 4.630 4.350 0.000 0.000 0.320 53 T C -1.524 173.141 174.700 -0.058 0.000 1.085 53 T CA -0.802 61.272 62.100 -0.043 0.000 1.052 53 T CB 1.353 70.188 68.868 -0.054 0.000 1.107 53 T HN 0.181 nan 8.240 nan 0.000 0.458 54 N N 0.871 119.536 118.700 -0.058 0.000 2.480 54 N HA 0.439 5.180 4.740 0.000 0.000 0.289 54 N C -0.093 175.376 175.510 -0.068 0.000 1.073 54 N CA -0.681 52.331 53.050 -0.064 0.000 0.885 54 N CB 1.467 39.927 38.487 -0.046 0.000 1.421 54 N HN 0.420 nan 8.380 nan 0.000 0.503 55 T N 0.085 114.586 114.554 -0.088 0.000 3.200 55 T HA 0.189 4.539 4.350 0.000 0.000 0.284 55 T C 0.290 174.944 174.700 -0.076 0.000 1.009 55 T CA -0.271 61.779 62.100 -0.082 0.000 0.907 55 T CB -0.409 68.395 68.868 -0.108 0.000 1.120 55 T HN 0.574 nan 8.240 nan 0.000 0.534 56 T N 0.991 115.498 114.554 -0.078 0.000 2.770 56 T HA 0.334 4.684 4.350 0.000 0.000 0.281 56 T C 1.933 176.593 174.700 -0.067 0.000 0.981 56 T CA -0.533 61.518 62.100 -0.081 0.000 0.955 56 T CB 0.869 69.674 68.868 -0.104 0.000 1.060 56 T HN 0.005 nan 8.240 nan 0.000 0.531 57 V N -1.114 118.755 119.914 -0.074 0.000 2.407 57 V HA 0.091 4.211 4.120 0.000 0.000 0.245 57 V C 1.269 177.330 176.094 -0.055 0.000 1.041 57 V CA 0.516 62.785 62.300 -0.053 0.000 1.040 57 V CB -1.144 30.648 31.823 -0.051 0.000 0.671 57 V HN 0.574 nan 8.190 nan 0.000 0.455 58 L N 1.528 122.669 121.223 -0.136 0.000 2.485 58 L HA 0.401 4.741 4.340 0.000 0.000 0.275 58 L C 0.521 177.359 176.870 -0.052 0.000 1.207 58 L CA 0.801 55.517 54.840 -0.207 0.000 0.855 58 L CB -0.045 41.690 42.059 -0.539 0.000 1.114 58 L HN 0.380 nan 8.230 nan 0.000 0.485 59 A N 2.366 125.248 122.820 0.103 0.000 2.304 59 A HA 0.375 4.695 4.320 0.000 0.000 0.301 59 A C 0.820 178.473 177.584 0.115 0.000 1.132 59 A CA -0.531 51.565 52.037 0.098 0.000 0.819 59 A CB 0.472 19.541 19.000 0.115 0.000 1.094 59 A HN 0.850 nan 8.150 nan 0.000 0.492 60 D N 1.139 121.575 120.400 0.061 0.000 2.866 60 D HA -0.344 4.296 4.640 0.000 0.000 0.362 60 D C 1.873 178.230 176.300 0.094 0.000 1.109 60 D CA 2.486 56.518 54.000 0.053 0.000 1.179 60 D CB -0.216 40.605 40.800 0.035 0.000 1.317 60 D HN 0.815 nan 8.370 nan 0.000 0.500 61 E N 0.837 121.094 120.200 0.096 0.000 2.187 61 E HA -0.277 4.073 4.350 0.000 0.000 0.199 61 E C 2.289 179.013 176.600 0.207 0.000 1.004 61 E CA 1.122 57.587 56.400 0.109 0.000 0.813 61 E CB -1.028 28.708 29.700 0.060 0.000 0.736 61 E HN 0.639 nan 8.360 nan 0.000 0.468 62 F N 1.445 121.414 119.950 0.032 0.000 2.025 62 F HA -0.246 4.281 4.527 0.000 0.000 0.297 62 F C 2.490 178.334 175.800 0.074 0.000 1.132 62 F CA 1.525 59.558 58.000 0.056 0.000 1.191 62 F CB -0.076 38.939 39.000 0.025 0.000 0.963 62 F HN -0.102 nan 8.300 nan 0.000 0.481 63 I N 0.659 121.375 120.570 0.243 0.000 2.127 63 I HA -0.352 3.818 4.170 0.000 0.000 0.241 63 I C 2.791 178.962 176.117 0.089 0.000 1.075 63 I CA 1.205 62.538 61.300 0.054 0.000 1.334 63 I CB -1.098 36.882 38.000 -0.035 0.000 1.040 63 I HN 0.293 nan 8.210 nan 0.000 0.405 64 A N 0.677 123.556 122.820 0.097 0.000 1.882 64 A HA -0.418 3.902 4.320 0.000 0.000 0.220 64 A C 2.226 179.855 177.584 0.076 0.000 1.253 64 A CA 2.851 54.929 52.037 0.069 0.000 0.664 64 A CB -1.421 17.624 19.000 0.075 0.000 0.838 64 A HN 0.636 nan 8.150 nan 0.000 0.460 65 H N 0.297 119.396 119.070 0.049 0.000 2.265 65 H HA -0.194 4.362 4.556 0.000 0.000 0.293 65 H C 2.214 177.562 175.328 0.032 0.000 1.089 65 H CA 2.538 58.606 56.048 0.033 0.000 1.244 65 H CB -0.263 29.535 29.762 0.060 0.000 1.355 65 H HN 0.533 nan 8.280 nan 0.000 0.485 66 R N 0.141 120.567 120.500 -0.123 0.000 2.112 66 R HA -0.188 4.152 4.340 0.000 0.000 0.242 66 R C 2.708 178.903 176.300 -0.175 0.000 1.137 66 R CA 1.954 57.947 56.100 -0.179 0.000 0.944 66 R CB -1.057 29.228 30.300 -0.026 0.000 0.857 66 R HN 0.381 nan 8.270 nan 0.000 0.435 67 L N 0.418 121.579 121.223 -0.102 0.000 2.021 67 L HA -0.187 4.153 4.340 0.000 0.000 0.215 67 L C 2.759 179.556 176.870 -0.122 0.000 1.074 67 L CA 1.731 56.520 54.840 -0.084 0.000 0.760 67 L CB -1.458 40.571 42.059 -0.049 0.000 0.889 67 L HN 0.415 nan 8.230 nan 0.000 0.433 68 G N 0.734 109.432 108.800 -0.169 0.000 2.599 68 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 68 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 68 G C 1.472 176.222 174.900 -0.250 0.000 1.193 68 G CA 1.271 46.221 45.100 -0.250 0.000 0.778 68 G HN 0.202 nan 8.290 nan 0.000 0.589 69 L N 1.181 122.258 121.223 -0.244 0.000 2.081 69 L HA 0.027 4.367 4.340 0.000 0.000 0.212 69 L C 1.530 178.338 176.870 -0.102 0.000 1.080 69 L CA 0.490 55.227 54.840 -0.172 0.000 0.754 69 L CB -0.726 41.228 42.059 -0.175 0.000 0.893 69 L HN 0.212 nan 8.230 nan 0.000 0.433 70 I N 2.926 123.444 120.570 -0.088 0.000 3.136 70 I HA -0.096 4.074 4.170 0.000 0.000 0.298 70 I C -1.682 174.424 176.117 -0.018 0.000 1.232 70 I CA -0.927 60.349 61.300 -0.039 0.000 1.379 70 I CB -0.609 37.374 38.000 -0.028 0.000 1.411 70 I HN 0.062 nan 8.210 nan 0.000 0.532 71 P HA 0.119 nan 4.420 nan 0.000 0.265 71 P C -0.701 176.621 177.300 0.037 0.000 1.193 71 P CA 0.274 63.389 63.100 0.025 0.000 0.765 71 P CB 0.923 32.643 31.700 0.033 0.000 0.823 72 L N 1.433 122.686 121.223 0.050 0.000 2.323 72 L HA 0.408 4.748 4.340 0.000 0.000 0.265 72 L C 0.664 177.573 176.870 0.064 0.000 1.012 72 L CA -1.278 53.594 54.840 0.055 0.000 0.820 72 L CB 1.696 43.785 42.059 0.049 0.000 1.334 72 L HN 0.292 nan 8.230 nan 0.000 0.427 73 Q N 0.858 120.703 119.800 0.074 0.000 2.454 73 Q HA 0.254 4.594 4.340 0.000 0.000 0.247 73 Q C -0.375 175.657 176.000 0.053 0.000 1.028 73 Q CA 0.391 56.241 55.803 0.078 0.000 0.910 73 Q CB 0.985 29.800 28.738 0.129 0.000 1.276 73 Q HN 0.616 nan 8.270 nan 0.000 0.489 74 S N 1.984 117.710 115.700 0.044 0.000 2.762 74 S HA 0.035 4.505 4.470 0.000 0.000 0.217 74 S C 0.518 175.126 174.600 0.013 0.000 0.752 74 S CA -0.047 58.166 58.200 0.021 0.000 1.029 74 S CB -1.002 62.209 63.200 0.019 0.000 1.502 74 S HN 0.746 nan 8.310 nan 0.000 0.510 75 M N 1.827 121.440 119.600 0.021 0.000 2.229 75 M HA 0.014 4.494 4.480 0.000 0.000 0.264 75 M C -0.087 176.216 176.300 0.004 0.000 1.063 75 M CA 1.688 56.997 55.300 0.014 0.000 1.114 75 M CB 0.043 32.653 32.600 0.018 0.000 1.387 75 M HN 0.099 nan 8.290 nan 0.000 0.420 76 D N 0.852 121.254 120.400 0.004 0.000 3.072 76 D HA 0.093 4.734 4.640 0.000 0.000 0.250 76 D C 1.092 177.380 176.300 -0.021 0.000 1.304 76 D CA 0.057 54.054 54.000 -0.004 0.000 0.861 76 D CB 0.303 41.105 40.800 0.003 0.000 1.062 76 D HN 0.352 nan 8.370 nan 0.000 0.481 77 I N 0.480 121.031 120.570 -0.033 0.000 2.716 77 I HA -0.102 4.068 4.170 0.000 0.000 0.259 77 I C 1.778 177.847 176.117 -0.080 0.000 1.172 77 I CA 0.781 62.040 61.300 -0.069 0.000 1.478 77 I CB -0.040 37.908 38.000 -0.087 0.000 1.104 77 I HN 0.077 nan 8.210 nan 0.000 0.439 78 E N 0.684 120.856 120.200 -0.048 0.000 2.396 78 E HA -0.221 4.130 4.350 0.000 0.000 0.200 78 E C 0.902 177.489 176.600 -0.021 0.000 1.023 78 E CA 0.521 56.902 56.400 -0.031 0.000 0.857 78 E CB -0.063 29.630 29.700 -0.012 0.000 0.775 78 E HN 0.647 nan 8.360 nan 0.000 0.525 79 Q N 0.586 120.371 119.800 -0.026 0.000 2.263 79 Q HA 0.294 4.634 4.340 0.000 0.000 0.337 79 Q C -0.417 175.570 176.000 -0.022 0.000 0.906 79 Q CA -0.248 55.546 55.803 -0.014 0.000 1.124 79 Q CB 0.374 29.108 28.738 -0.006 0.000 1.255 79 Q HN 0.012 nan 8.270 nan 0.000 0.435 80 L N 0.463 121.660 121.223 -0.043 0.000 2.457 80 L HA 0.370 4.710 4.340 0.000 0.000 0.259 80 L C -0.776 176.052 176.870 -0.071 0.000 1.377 80 L CA -0.166 54.643 54.840 -0.052 0.000 0.887 80 L CB 1.153 43.169 42.059 -0.073 0.000 1.085 80 L HN 0.217 nan 8.230 nan 0.000 0.509 81 E N 1.700 121.894 120.200 -0.010 0.000 2.864 81 E HA -0.190 4.161 4.350 0.000 0.000 0.285 81 E C -0.912 175.698 176.600 0.017 0.000 0.965 81 E CA 1.053 57.476 56.400 0.039 0.000 0.985 81 E CB 0.264 30.009 29.700 0.075 0.000 1.000 81 E HN 0.398 nan 8.360 nan 0.000 0.475 82 Y N 1.696 121.960 120.300 -0.060 0.000 2.537 82 Y HA -0.068 4.483 4.550 0.000 0.000 0.339 82 Y C 1.610 177.471 175.900 -0.065 0.000 1.066 82 Y CA 0.308 58.357 58.100 -0.085 0.000 1.357 82 Y CB 0.645 39.042 38.460 -0.106 0.000 1.175 82 Y HN 0.496 nan 8.280 nan 0.000 0.525 83 S N 2.348 118.093 115.700 0.076 0.000 2.443 83 S HA -0.313 4.158 4.470 0.000 0.000 0.246 83 S C 1.647 176.268 174.600 0.036 0.000 1.058 83 S CA 1.922 60.158 58.200 0.060 0.000 1.028 83 S CB -0.345 62.891 63.200 0.060 0.000 0.821 83 S HN 0.716 nan 8.310 nan 0.000 0.484 84 R N 0.395 120.915 120.500 0.033 0.000 2.346 84 R HA 0.220 4.560 4.340 0.000 0.000 0.225 84 R C -0.129 176.113 176.300 -0.097 0.000 0.987 84 R CA 0.479 56.560 56.100 -0.031 0.000 1.106 84 R CB -0.017 30.258 30.300 -0.042 0.000 1.090 84 R HN 0.224 nan 8.270 nan 0.000 0.502 85 D N -0.618 119.730 120.400 -0.087 0.000 2.335 85 D HA 0.016 4.656 4.640 0.000 0.000 0.284 85 D C -0.401 175.771 176.300 -0.214 0.000 1.096 85 D CA -0.199 53.682 54.000 -0.199 0.000 0.844 85 D CB 0.098 40.840 40.800 -0.097 0.000 1.454 85 D HN 0.123 nan 8.370 nan 0.000 0.526 86 c N 3.087 121.669 118.600 -0.030 0.000 2.612 86 c HA 0.085 4.655 4.570 0.000 0.000 0.403 86 c C 1.728 175.890 174.090 0.120 0.000 1.056 86 c CA -0.363 56.023 56.329 0.096 0.000 1.256 86 c CB -2.723 39.841 42.510 0.090 0.000 1.741 86 c HN 0.140 nan 8.230 nan 0.000 0.542 87 F N 2.582 122.547 119.950 0.025 0.000 2.213 87 F HA -0.235 4.292 4.527 0.000 0.000 0.299 87 F C 2.291 178.106 175.800 0.026 0.000 1.036 87 F CA 1.333 59.345 58.000 0.021 0.000 1.335 87 F CB -1.620 37.390 39.000 0.015 0.000 1.082 87 F HN 0.716 nan 8.300 nan 0.000 0.518 88 C N 2.048 121.479 119.300 0.218 0.000 2.597 88 C HA 0.021 4.481 4.460 0.000 0.000 0.412 88 C C 0.913 175.970 174.990 0.113 0.000 1.348 88 C CA -1.278 57.826 59.018 0.144 0.000 1.769 88 C CB -0.206 27.610 27.740 0.126 0.000 2.641 88 C HN 0.548 nan 8.230 nan 0.000 0.612 89 E N 3.520 123.776 120.200 0.093 0.000 2.029 89 E HA 0.101 4.451 4.350 0.000 0.000 0.276 89 E C 0.069 176.703 176.600 0.057 0.000 1.163 89 E CA 0.693 57.130 56.400 0.063 0.000 0.909 89 E CB -0.191 29.540 29.700 0.052 0.000 1.046 89 E HN 0.986 nan 8.360 nan 0.000 0.406 90 D N 4.474 124.894 120.400 0.033 0.000 2.885 90 D HA -0.226 4.414 4.640 0.000 0.000 0.228 90 D C -0.944 175.353 176.300 -0.004 0.000 1.091 90 D CA 1.710 55.691 54.000 -0.032 0.000 0.763 90 D CB -2.205 38.537 40.800 -0.096 0.000 1.092 90 D HN 1.072 nan 8.370 nan 0.000 0.439 91 H N -2.579 116.506 119.070 0.026 0.000 4.621 91 H HA -0.036 4.520 4.556 0.000 0.000 0.348 91 H C -0.604 174.739 175.328 0.025 0.000 0.780 91 H CA -0.791 55.271 56.048 0.024 0.000 0.925 91 H CB -1.735 28.040 29.762 0.020 0.000 1.278 91 H HN 0.614 nan 8.280 nan 0.000 0.344 92 c N 2.402 121.061 118.600 0.097 0.000 2.630 92 c HA 0.445 5.016 4.570 0.000 0.000 0.346 92 c C 1.538 175.602 174.090 -0.044 0.000 1.245 92 c CA -0.255 56.083 56.329 0.015 0.000 1.804 92 c CB 1.769 44.311 42.510 0.053 0.000 2.279 92 c HN 0.935 nan 8.230 nan 0.000 0.498 93 D N -0.303 120.063 120.400 -0.055 0.000 2.310 93 D HA -0.101 4.540 4.640 0.000 0.000 0.212 93 D C 1.468 177.751 176.300 -0.029 0.000 0.965 93 D CA 1.149 55.113 54.000 -0.059 0.000 0.879 93 D CB -0.028 40.743 40.800 -0.048 0.000 0.921 93 D HN 0.641 nan 8.370 nan 0.000 0.510 94 K N 0.461 120.857 120.400 -0.007 0.000 2.444 94 K HA -0.014 4.307 4.320 0.000 0.000 0.193 94 K C 0.818 177.426 176.600 0.013 0.000 1.024 94 K CA 0.263 56.556 56.287 0.010 0.000 1.077 94 K CB 0.117 32.635 32.500 0.030 0.000 0.833 94 K HN 0.237 nan 8.250 nan 0.000 0.517 95 C N -2.169 117.135 119.300 0.006 0.000 3.903 95 C HA 0.357 4.817 4.460 0.000 0.000 0.320 95 C C -0.691 174.300 174.990 0.001 0.000 2.651 95 C CA -0.344 58.676 59.018 0.004 0.000 1.535 95 C CB -0.815 26.948 27.740 0.038 0.000 3.119 95 C HN 0.138 nan 8.230 nan 0.000 0.398 96 S N -0.366 115.328 115.700 -0.011 0.000 2.658 96 S HA 0.570 5.040 4.470 0.000 0.000 0.312 96 S C -1.066 173.513 174.600 -0.034 0.000 1.006 96 S CA -0.254 57.945 58.200 -0.001 0.000 0.855 96 S CB 0.333 63.574 63.200 0.067 0.000 1.053 96 S HN 0.888 nan 8.310 nan 0.000 0.455 97 V N 1.913 121.811 119.914 -0.026 0.000 3.170 97 V HA 0.803 4.923 4.120 0.000 0.000 0.309 97 V C -0.074 176.001 176.094 -0.033 0.000 1.071 97 V CA -0.631 61.641 62.300 -0.046 0.000 1.063 97 V CB 1.632 33.423 31.823 -0.053 0.000 1.123 97 V HN 0.893 nan 8.190 nan 0.000 0.464 98 V N 2.622 122.510 119.914 -0.044 0.000 2.686 98 V HA 0.501 4.621 4.120 0.000 0.000 0.306 98 V C -0.515 175.565 176.094 -0.022 0.000 1.065 98 V CA -0.363 61.924 62.300 -0.022 0.000 0.894 98 V CB 1.789 33.589 31.823 -0.039 0.000 1.004 98 V HN 0.600 nan 8.190 nan 0.000 0.424 99 L N 2.975 124.195 121.223 -0.006 0.000 2.271 99 L HA 0.890 5.230 4.340 0.000 0.000 0.265 99 L C -0.155 176.716 176.870 0.003 0.000 1.013 99 L CA -0.639 54.196 54.840 -0.009 0.000 0.820 99 L CB 2.598 44.651 42.059 -0.009 0.000 1.352 99 L HN 0.647 nan 8.230 nan 0.000 0.443 100 T N 0.592 115.148 114.554 0.004 0.000 2.883 100 T HA 0.712 5.063 4.350 0.000 0.000 0.301 100 T C -1.285 173.423 174.700 0.013 0.000 1.158 100 T CA -0.587 61.519 62.100 0.010 0.000 1.007 100 T CB 2.615 71.490 68.868 0.011 0.000 1.186 100 T HN 0.283 nan 8.240 nan 0.000 0.499 101 L N 1.610 122.840 121.223 0.013 0.000 2.505 101 L HA 0.517 4.857 4.340 0.000 0.000 0.266 101 L C -1.552 175.327 176.870 0.014 0.000 0.954 101 L CA -0.188 54.661 54.840 0.015 0.000 0.852 101 L CB 2.072 44.136 42.059 0.008 0.000 1.282 101 L HN 0.761 nan 8.230 nan 0.000 0.403 102 Q N 3.507 123.322 119.800 0.025 0.000 2.305 102 Q HA 0.920 5.261 4.340 0.000 0.000 0.271 102 Q C -1.394 174.634 176.000 0.048 0.000 1.046 102 Q CA -0.857 54.965 55.803 0.031 0.000 0.798 102 Q CB 2.698 31.462 28.738 0.042 0.000 1.286 102 Q HN 0.765 nan 8.270 nan 0.000 0.435 103 A N 2.349 125.195 122.820 0.044 0.000 2.572 103 A HA 0.895 5.215 4.320 0.000 0.000 0.295 103 A C -2.023 175.626 177.584 0.108 0.000 1.072 103 A CA -0.500 51.582 52.037 0.075 0.000 0.691 103 A CB 1.518 20.540 19.000 0.038 0.000 1.291 103 A HN 0.692 nan 8.150 nan 0.000 0.404 104 F N 0.293 120.245 119.950 0.004 0.000 2.619 104 F HA 0.579 5.106 4.527 0.000 0.000 0.308 104 F C 0.696 176.497 175.800 0.002 0.000 1.097 104 F CA -0.609 57.392 58.000 0.001 0.000 0.953 104 F CB 2.037 41.038 39.000 0.003 0.000 1.287 104 F HN 0.811 nan 8.300 nan 0.000 0.446 105 G N 3.182 112.373 108.800 0.651 0.000 2.865 105 G HA2 0.204 4.165 3.960 0.000 0.000 0.292 105 G HA3 0.204 4.165 3.960 0.000 0.000 0.292 105 G C 0.016 175.091 174.900 0.291 0.000 0.800 105 G CA -0.033 45.279 45.100 0.353 0.000 1.838 105 G HN 0.810 nan 8.290 nan 0.000 0.535 106 E N 1.672 121.948 120.200 0.127 0.000 2.052 106 E HA 0.004 4.354 4.350 0.000 0.000 0.192 106 E C 1.980 178.586 176.600 0.010 0.000 0.958 106 E CA 0.498 56.886 56.400 -0.020 0.000 0.835 106 E CB 0.096 29.762 29.700 -0.057 0.000 0.811 106 E HN 0.474 nan 8.360 nan 0.000 0.462 107 S N 1.185 116.900 115.700 0.026 0.000 2.575 107 S HA -0.077 4.394 4.470 0.000 0.000 0.295 107 S C 0.578 175.195 174.600 0.029 0.000 1.267 107 S CA -0.010 58.203 58.200 0.023 0.000 1.074 107 S CB 0.824 64.041 63.200 0.030 0.000 0.829 107 S HN 0.267 nan 8.310 nan 0.000 0.497 108 E N 1.979 122.190 120.200 0.019 0.000 2.357 108 E HA 0.007 4.357 4.350 0.000 0.000 0.194 108 E C -0.266 176.346 176.600 0.020 0.000 1.177 108 E CA 0.072 56.485 56.400 0.020 0.000 0.998 108 E CB -0.351 29.356 29.700 0.013 0.000 1.106 108 E HN 0.813 nan 8.360 nan 0.000 0.470 109 S N -0.723 114.991 115.700 0.024 0.000 2.479 109 S HA 0.108 4.578 4.470 0.000 0.000 0.169 109 S C -0.468 174.147 174.600 0.024 0.000 1.181 109 S CA -0.840 57.373 58.200 0.021 0.000 1.169 109 S CB 0.771 63.982 63.200 0.018 0.000 1.384 109 S HN 0.021 nan 8.310 nan 0.000 0.412 110 T N 2.277 116.843 114.554 0.021 0.000 0.574 110 T HA -0.150 4.200 4.350 0.000 0.000 0.770 110 T C -0.071 174.645 174.700 0.027 0.000 0.992 110 T CA 1.191 63.300 62.100 0.016 0.000 4.057 110 T CB -0.743 68.130 68.868 0.008 0.000 2.291 110 T HN 0.842 nan 8.240 nan 0.000 0.395 111 T N 5.874 120.444 114.554 0.026 0.000 2.821 111 T HA 0.303 4.653 4.350 0.000 0.000 0.307 111 T C 0.543 175.255 174.700 0.020 0.000 1.034 111 T CA -0.723 61.404 62.100 0.044 0.000 0.953 111 T CB 0.394 69.299 68.868 0.063 0.000 0.968 111 T HN 0.561 nan 8.240 nan 0.000 0.462 112 N N 2.001 120.725 118.700 0.040 0.000 2.442 112 N HA 0.258 4.999 4.740 0.000 0.000 0.265 112 N C -0.529 174.948 175.510 -0.054 0.000 1.138 112 N CA -0.378 52.618 53.050 -0.090 0.000 0.956 112 N CB 0.973 39.379 38.487 -0.135 0.000 1.067 112 N HN 0.270 nan 8.380 nan 0.000 0.474 113 V N 4.584 124.390 119.914 -0.179 0.000 2.288 113 V HA 0.189 4.309 4.120 0.000 0.000 0.266 113 V C -0.494 175.530 176.094 -0.117 0.000 1.048 113 V CA -0.494 61.776 62.300 -0.051 0.000 0.842 113 V CB -0.970 30.820 31.823 -0.054 0.000 1.064 113 V HN 0.511 nan 8.190 nan 0.000 0.472 114 Y N 1.913 122.208 120.300 -0.008 0.000 2.418 114 Y HA 0.258 4.808 4.550 0.000 0.000 0.327 114 Y C 1.920 177.816 175.900 -0.006 0.000 1.309 114 Y CA -0.451 57.644 58.100 -0.008 0.000 1.423 114 Y CB 0.539 38.998 38.460 -0.002 0.000 1.423 114 Y HN 0.546 nan 8.280 nan 0.000 0.532 115 S N -0.621 115.186 115.700 0.179 0.000 2.522 115 S HA -0.115 4.355 4.470 0.000 0.000 0.227 115 S C 1.486 176.141 174.600 0.091 0.000 0.986 115 S CA 0.734 58.991 58.200 0.095 0.000 0.929 115 S CB -0.527 62.713 63.200 0.067 0.000 0.769 115 S HN 0.759 nan 8.310 nan 0.000 0.529 116 K N 1.383 121.848 120.400 0.108 0.000 2.211 116 K HA -0.062 4.258 4.320 0.000 0.000 0.203 116 K C 0.582 177.219 176.600 0.061 0.000 1.050 116 K CA 1.468 57.791 56.287 0.060 0.000 0.945 116 K CB -0.402 32.102 32.500 0.006 0.000 0.732 116 K HN 0.126 nan 8.250 nan 0.000 0.451 117 D N 1.299 121.749 120.400 0.084 0.000 2.390 117 D HA 0.020 4.660 4.640 0.000 0.000 0.235 117 D C 0.160 176.491 176.300 0.051 0.000 1.040 117 D CA 0.476 54.517 54.000 0.069 0.000 0.923 117 D CB -0.053 40.799 40.800 0.086 0.000 0.886 117 D HN 0.267 nan 8.370 nan 0.000 0.532 118 L N 0.948 122.201 121.223 0.049 0.000 2.331 118 L HA 0.171 4.511 4.340 0.000 0.000 0.278 118 L C -0.078 176.810 176.870 0.030 0.000 1.106 118 L CA -0.354 54.506 54.840 0.034 0.000 0.824 118 L CB 1.443 43.519 42.059 0.029 0.000 1.142 118 L HN -0.293 nan 8.230 nan 0.000 0.443 119 V N 5.268 125.193 119.914 0.018 0.000 2.378 119 V HA 0.354 4.474 4.120 0.000 0.000 0.288 119 V C 0.334 176.423 176.094 -0.009 0.000 1.016 119 V CA -0.579 61.728 62.300 0.012 0.000 0.840 119 V CB 1.609 33.442 31.823 0.016 0.000 0.994 119 V HN 0.496 nan 8.190 nan 0.000 0.431 120 I N 4.430 124.982 120.570 -0.030 0.000 2.556 120 I HA 0.140 4.310 4.170 0.000 0.000 0.284 120 I C 0.887 176.982 176.117 -0.037 0.000 1.114 120 I CA 0.184 61.448 61.300 -0.060 0.000 1.418 120 I CB 1.121 39.045 38.000 -0.127 0.000 1.394 120 I HN 0.382 nan 8.210 nan 0.000 0.552 121 V N 3.474 123.366 119.914 -0.036 0.000 3.572 121 V HA -0.006 4.114 4.120 0.000 0.000 0.260 121 V C 0.957 177.030 176.094 -0.035 0.000 1.324 121 V CA 0.413 62.697 62.300 -0.027 0.000 1.068 121 V CB 0.473 32.285 31.823 -0.018 0.000 0.837 121 V HN 0.885 nan 8.190 nan 0.000 0.450 122 S N 0.401 116.070 115.700 -0.050 0.000 2.681 122 S HA 0.318 4.788 4.470 0.000 0.000 0.270 122 S C -0.137 174.434 174.600 -0.048 0.000 1.209 122 S CA -0.403 57.762 58.200 -0.057 0.000 0.988 122 S CB 0.869 64.020 63.200 -0.082 0.000 1.006 122 S HN 0.333 nan 8.310 nan 0.000 0.558 123 N N 0.013 118.687 118.700 -0.043 0.000 2.420 123 N HA 0.209 4.949 4.740 0.000 0.000 0.262 123 N C 0.657 176.147 175.510 -0.033 0.000 1.144 123 N CA -0.228 52.803 53.050 -0.031 0.000 0.952 123 N CB -0.070 38.402 38.487 -0.024 0.000 1.081 123 N HN 0.638 nan 8.380 nan 0.000 0.480 124 L N 3.107 124.313 121.223 -0.029 0.000 2.362 124 L HA -0.044 4.296 4.340 0.000 0.000 0.219 124 L C 0.706 177.569 176.870 -0.013 0.000 1.134 124 L CA 0.276 55.100 54.840 -0.027 0.000 0.807 124 L CB -0.299 41.750 42.059 -0.016 0.000 0.927 124 L HN 0.729 nan 8.230 nan 0.000 0.447 125 M N -0.490 119.105 119.600 -0.009 0.000 2.682 125 M HA -0.170 4.310 4.480 0.000 0.000 0.196 125 M C 0.859 177.160 176.300 0.003 0.000 0.542 125 M CA 1.001 56.298 55.300 -0.004 0.000 0.593 125 M CB -2.960 29.636 32.600 -0.007 0.000 2.183 125 M HN 0.472 nan 8.290 nan 0.000 0.663 126 G N 2.226 111.032 108.800 0.009 0.000 2.331 126 G HA2 -0.160 3.800 3.960 0.000 0.000 0.254 126 G HA3 -0.160 3.800 3.960 0.000 0.000 0.254 126 G C 0.045 174.955 174.900 0.017 0.000 0.879 126 G CA 0.634 45.744 45.100 0.017 0.000 1.287 126 G HN 1.059 nan 8.290 nan 0.000 0.383 127 R N 0.291 120.806 120.500 0.026 0.000 2.937 127 R HA 0.234 4.574 4.340 0.000 0.000 0.273 127 R C -0.599 175.725 176.300 0.041 0.000 1.176 127 R CA -1.247 54.867 56.100 0.024 0.000 1.132 127 R CB 0.302 30.607 30.300 0.009 0.000 1.270 127 R HN 0.088 nan 8.270 nan 0.000 0.425 128 N N 3.205 121.937 118.700 0.054 0.000 2.256 128 N HA 0.051 4.791 4.740 0.000 0.000 0.277 128 N C -0.541 175.010 175.510 0.067 0.000 1.362 128 N CA 1.031 54.132 53.050 0.086 0.000 0.861 128 N CB 0.157 38.678 38.487 0.058 0.000 1.136 128 N HN 0.586 nan 8.380 nan 0.000 0.492 129 I N -0.314 120.305 120.570 0.082 0.000 2.763 129 I HA 0.132 4.302 4.170 0.000 0.000 0.292 129 I C 0.655 176.742 176.117 -0.051 0.000 1.610 129 I CA -0.514 60.796 61.300 0.017 0.000 1.002 129 I CB 1.563 39.555 38.000 -0.013 0.000 1.416 129 I HN 0.541 nan 8.210 nan 0.000 0.479 130 G N 3.354 112.129 108.800 -0.042 0.000 2.187 130 G HA2 -0.237 3.723 3.960 0.000 0.000 0.261 130 G HA3 -0.237 3.723 3.960 0.000 0.000 0.261 130 G C 0.064 174.874 174.900 -0.149 0.000 1.000 130 G CA 0.222 45.268 45.100 -0.090 0.000 0.718 130 G HN 0.666 nan 8.290 nan 0.000 0.519 131 H N 0.563 119.641 119.070 0.012 0.000 2.594 131 H HA 0.304 4.860 4.556 0.000 0.000 0.304 131 H C -2.272 173.065 175.328 0.015 0.000 1.068 131 H CA -1.944 54.110 56.048 0.011 0.000 1.308 131 H CB 1.352 31.119 29.762 0.008 0.000 1.409 131 H HN 0.056 nan 8.280 nan 0.000 0.460 132 P HA -0.056 nan 4.420 nan 0.000 0.256 132 P C 0.394 177.744 177.300 0.084 0.000 1.189 132 P CA 0.371 63.520 63.100 0.082 0.000 0.808 132 P CB -0.074 31.668 31.700 0.070 0.000 0.793 133 I N 4.462 125.073 120.570 0.069 0.000 2.752 133 I HA 0.046 4.216 4.170 0.000 0.000 0.287 133 I C 0.880 177.023 176.117 0.043 0.000 1.188 133 I CA 0.668 62.001 61.300 0.055 0.000 1.427 133 I CB 0.083 38.112 38.000 0.049 0.000 1.365 133 I HN 0.218 nan 8.210 nan 0.000 0.585 134 I N 5.507 126.095 120.570 0.031 0.000 2.569 134 I HA 0.212 4.382 4.170 0.000 0.000 0.290 134 I C -0.124 176.002 176.117 0.015 0.000 1.088 134 I CA -0.348 60.966 61.300 0.023 0.000 1.047 134 I CB 2.107 40.114 38.000 0.013 0.000 1.237 134 I HN 0.671 nan 8.210 nan 0.000 0.421 135 Q N 1.956 121.767 119.800 0.018 0.000 2.081 135 Q HA 0.111 4.451 4.340 0.000 0.000 0.220 135 Q C -0.099 175.909 176.000 0.014 0.000 0.775 135 Q CA -0.348 55.465 55.803 0.015 0.000 0.983 135 Q CB 1.302 30.053 28.738 0.021 0.000 1.188 135 Q HN 0.603 nan 8.270 nan 0.000 0.458 136 D N 1.758 122.166 120.400 0.014 0.000 2.419 136 D HA -0.088 4.552 4.640 0.000 0.000 0.236 136 D C 0.715 177.016 176.300 0.001 0.000 1.165 136 D CA 0.687 54.694 54.000 0.013 0.000 0.882 136 D CB 1.152 41.959 40.800 0.010 0.000 1.201 136 D HN 0.028 nan 8.370 nan 0.000 0.443 137 K N 2.159 122.560 120.400 0.002 0.000 2.007 137 K HA -0.159 4.161 4.320 0.000 0.000 0.206 137 K C 1.696 178.287 176.600 -0.016 0.000 1.047 137 K CA 1.031 57.316 56.287 -0.003 0.000 0.937 137 K CB -0.000 32.501 32.500 0.003 0.000 0.718 137 K HN 0.348 nan 8.250 nan 0.000 0.438 138 E N -0.701 119.485 120.200 -0.024 0.000 2.150 138 E HA -0.038 4.312 4.350 0.000 0.000 0.193 138 E C 0.419 176.979 176.600 -0.066 0.000 0.985 138 E CA 1.210 57.583 56.400 -0.046 0.000 0.814 138 E CB 0.144 29.809 29.700 -0.059 0.000 0.752 138 E HN 0.641 nan 8.360 nan 0.000 0.466 139 G N 0.941 109.701 108.800 -0.067 0.000 2.392 139 G HA2 -0.170 3.790 3.960 0.000 0.000 0.215 139 G HA3 -0.170 3.790 3.960 0.000 0.000 0.215 139 G C -0.208 174.620 174.900 -0.120 0.000 1.097 139 G CA 0.103 45.160 45.100 -0.072 0.000 0.840 139 G HN 0.316 nan 8.290 nan 0.000 0.492 140 N N -0.274 118.339 118.700 -0.145 0.000 2.286 140 N HA 0.239 4.979 4.740 0.000 0.000 0.245 140 N C 0.976 176.483 175.510 -0.005 0.000 1.363 140 N CA 0.113 53.018 53.050 -0.241 0.000 0.822 140 N CB 0.401 38.406 38.487 -0.803 0.000 1.345 140 N HN 1.098 nan 8.380 nan 0.000 0.494 141 G N 1.191 110.020 108.800 0.049 0.000 2.601 141 G HA2 0.077 4.037 3.960 0.000 0.000 0.234 141 G HA3 0.077 4.037 3.960 0.000 0.000 0.234 141 G C 0.581 175.581 174.900 0.166 0.000 0.913 141 G CA 0.687 45.852 45.100 0.109 0.000 0.933 141 G HN 0.573 nan 8.290 nan 0.000 0.414 142 V N 2.007 122.001 119.914 0.133 0.000 5.406 142 V HA -0.193 3.927 4.120 0.000 0.000 0.323 142 V C 0.472 176.591 176.094 0.042 0.000 0.668 142 V CA 0.430 62.776 62.300 0.077 0.000 1.227 142 V CB -1.414 30.435 31.823 0.045 0.000 1.455 142 V HN 1.391 nan 8.190 nan 0.000 0.456 143 L N 5.498 126.690 121.223 -0.052 0.000 2.623 143 L HA 0.272 4.612 4.340 0.000 0.000 0.281 143 L C 1.154 177.903 176.870 -0.202 0.000 1.150 143 L CA 0.354 55.013 54.840 -0.301 0.000 0.965 143 L CB -0.117 41.716 42.059 -0.376 0.000 1.303 143 L HN 0.523 nan 8.230 nan 0.000 0.467 144 I N 3.624 124.092 120.570 -0.171 0.000 2.676 144 I HA -0.067 4.103 4.170 0.000 0.000 0.259 144 I C 0.944 176.959 176.117 -0.169 0.000 1.194 144 I CA 0.887 62.109 61.300 -0.129 0.000 1.473 144 I CB -0.093 37.859 38.000 -0.079 0.000 1.096 144 I HN 0.789 nan 8.210 nan 0.000 0.443 145 C N -0.339 118.840 119.300 -0.203 0.000 2.969 145 C HA 0.244 4.704 4.460 0.000 0.000 0.338 145 C C -1.477 173.404 174.990 -0.182 0.000 1.217 145 C CA -1.114 57.785 59.018 -0.198 0.000 1.146 145 C CB 0.561 28.192 27.740 -0.181 0.000 1.366 145 C HN 0.203 nan 8.230 nan 0.000 0.488 146 K N 2.552 122.858 120.400 -0.155 0.000 2.313 146 K HA 0.980 5.300 4.320 0.000 0.000 0.235 146 K C -0.996 175.553 176.600 -0.084 0.000 1.035 146 K CA -0.668 55.549 56.287 -0.116 0.000 0.868 146 K CB 1.807 34.245 32.500 -0.103 0.000 1.232 146 K HN 0.884 nan 8.250 nan 0.000 0.459 147 L N -2.610 118.582 121.223 -0.052 0.000 2.724 147 L HA 0.523 4.863 4.340 0.000 0.000 0.258 147 L C -0.486 176.380 176.870 -0.007 0.000 0.967 147 L CA -1.221 53.597 54.840 -0.036 0.000 0.891 147 L CB 1.767 43.799 42.059 -0.044 0.000 1.456 147 L HN 0.538 nan 8.230 nan 0.000 0.416 148 R N 0.885 121.383 120.500 -0.004 0.000 1.006 148 R HA 0.329 4.669 4.340 0.000 0.000 0.064 148 R C 1.098 177.425 176.300 0.044 0.000 0.561 148 R CA -0.043 56.066 56.100 0.014 0.000 2.109 148 R CB 0.195 30.499 30.300 0.006 0.000 0.629 148 R HN 0.771 nan 8.270 nan 0.000 0.779 149 K N -0.514 119.913 120.400 0.046 0.000 2.101 149 K HA -0.121 4.199 4.320 0.000 0.000 0.226 149 K C 1.206 177.891 176.600 0.142 0.000 0.919 149 K CA 1.575 57.909 56.287 0.079 0.000 1.062 149 K CB -0.810 31.725 32.500 0.059 0.000 0.698 149 K HN 0.594 nan 8.250 nan 0.000 0.597 150 G N 1.833 110.704 108.800 0.117 0.000 3.943 150 G HA2 0.050 4.010 3.960 0.000 0.000 0.275 150 G HA3 0.050 4.010 3.960 0.000 0.000 0.275 150 G C -0.546 174.277 174.900 -0.128 0.000 1.234 150 G CA -0.160 45.009 45.100 0.115 0.000 1.522 150 G HN 0.249 nan 8.290 nan 0.000 0.636 151 Q N 0.803 120.535 119.800 -0.114 0.000 2.322 151 Q HA 0.228 4.568 4.340 0.000 0.000 0.256 151 Q C -0.436 175.396 176.000 -0.280 0.000 0.960 151 Q CA -0.018 55.693 55.803 -0.154 0.000 0.934 151 Q CB 2.018 30.710 28.738 -0.077 0.000 1.200 151 Q HN 0.586 nan 8.270 nan 0.000 0.435 152 E N 2.600 122.600 120.200 -0.334 0.000 2.222 152 E HA 0.559 4.909 4.350 0.000 0.000 0.267 152 E C -1.617 174.867 176.600 -0.193 0.000 0.963 152 E CA -0.874 55.300 56.400 -0.377 0.000 0.837 152 E CB 1.126 30.537 29.700 -0.482 0.000 1.183 152 E HN 0.304 nan 8.360 nan 0.000 0.403 153 L N 2.910 124.047 121.223 -0.143 0.000 2.596 153 L HA 0.423 4.763 4.340 0.000 0.000 0.265 153 L C -1.860 174.979 176.870 -0.051 0.000 0.962 153 L CA -0.172 54.618 54.840 -0.084 0.000 0.891 153 L CB 1.404 43.422 42.059 -0.069 0.000 1.248 153 L HN 0.435 nan 8.230 nan 0.000 0.410 154 K N 6.147 126.523 120.400 -0.041 0.000 2.535 154 K HA 0.667 4.987 4.320 0.000 0.000 0.253 154 K C -1.391 175.202 176.600 -0.012 0.000 0.953 154 K CA -0.497 55.778 56.287 -0.019 0.000 0.863 154 K CB 1.616 34.106 32.500 -0.017 0.000 1.111 154 K HN 0.545 nan 8.250 nan 0.000 0.431 155 L N 1.248 122.468 121.223 -0.005 0.000 2.279 155 L HA 0.608 4.948 4.340 0.000 0.000 0.262 155 L C -0.312 176.562 176.870 0.008 0.000 1.019 155 L CA -0.884 53.956 54.840 -0.000 0.000 0.823 155 L CB 2.541 44.597 42.059 -0.004 0.000 1.358 155 L HN 0.538 nan 8.230 nan 0.000 0.432 156 T N -0.282 114.280 114.554 0.012 0.000 3.077 156 T HA 0.270 4.620 4.350 0.000 0.000 0.359 156 T C -0.639 174.077 174.700 0.026 0.000 1.108 156 T CA -0.375 61.737 62.100 0.021 0.000 1.170 156 T CB 0.426 69.310 68.868 0.028 0.000 1.045 156 T HN 0.389 nan 8.240 nan 0.000 0.505 157 C N 2.589 121.902 119.300 0.022 0.000 2.388 157 C HA 0.569 5.029 4.460 0.000 0.000 0.362 157 C C 0.977 175.992 174.990 0.041 0.000 1.266 157 C CA -0.639 58.394 59.018 0.025 0.000 2.028 157 C CB 0.134 27.881 27.740 0.011 0.000 2.440 157 C HN 0.711 nan 8.230 nan 0.000 0.547 158 V N 3.782 123.732 119.914 0.061 0.000 2.233 158 V HA 0.342 4.462 4.120 0.000 0.000 0.261 158 V C 0.926 177.079 176.094 0.099 0.000 1.076 158 V CA -0.266 62.093 62.300 0.100 0.000 1.001 158 V CB -0.415 31.500 31.823 0.152 0.000 1.206 158 V HN 1.082 nan 8.190 nan 0.000 0.468 159 A N 3.398 126.262 122.820 0.073 0.000 2.614 159 A HA 0.387 4.707 4.320 0.000 0.000 0.231 159 A C 0.454 178.102 177.584 0.107 0.000 1.076 159 A CA 0.878 52.971 52.037 0.092 0.000 0.767 159 A CB 0.336 19.371 19.000 0.058 0.000 1.012 159 A HN 0.740 nan 8.150 nan 0.000 0.512 160 K N 0.043 120.530 120.400 0.146 0.000 2.499 160 K HA 0.318 4.638 4.320 0.000 0.000 0.284 160 K C 0.287 176.842 176.600 -0.075 0.000 1.039 160 K CA -0.943 55.380 56.287 0.062 0.000 0.873 160 K CB 1.588 34.151 32.500 0.106 0.000 1.545 160 K HN 0.641 nan 8.250 nan 0.000 0.402 161 K N 0.299 120.513 120.400 -0.310 0.000 2.401 161 K HA 0.241 4.561 4.320 0.000 0.000 0.176 161 K C -0.005 175.884 176.600 -1.185 0.000 1.109 161 K CA 1.321 57.220 56.287 -0.647 0.000 1.146 161 K CB -0.417 31.496 32.500 -0.978 0.000 1.600 161 K HN 0.814 nan 8.250 nan 0.000 0.474 162 G N 0.571 108.684 108.800 -1.145 0.000 2.722 162 G HA2 -0.137 3.824 3.960 0.000 0.000 0.686 162 G HA3 -0.137 3.824 3.960 0.000 0.000 0.686 162 G C -0.570 173.652 174.900 -1.131 0.000 1.282 162 G CA -0.144 43.971 45.100 -1.643 0.000 0.817 162 G HN 0.612 nan 8.290 nan 0.000 0.605 163 I N -1.036 119.380 120.570 -0.257 0.000 2.828 163 I HA 0.781 4.951 4.170 0.000 0.000 0.302 163 I C 1.344 177.694 176.117 0.389 0.000 1.101 163 I CA -0.800 60.585 61.300 0.142 0.000 1.031 163 I CB 1.375 39.425 38.000 0.084 0.000 1.231 163 I HN 1.438 nan 8.210 nan 0.000 0.427 164 A N 3.646 126.674 122.820 0.347 0.000 1.923 164 A HA -0.283 4.037 4.320 0.000 0.000 0.222 164 A C 2.149 179.868 177.584 0.225 0.000 1.258 164 A CA 2.601 54.805 52.037 0.278 0.000 0.670 164 A CB -0.957 18.145 19.000 0.171 0.000 0.834 164 A HN 0.902 nan 8.150 nan 0.000 0.470 165 K N -1.227 119.272 120.400 0.164 0.000 2.107 165 K HA -0.239 4.081 4.320 0.000 0.000 0.211 165 K C 1.978 178.672 176.600 0.156 0.000 1.049 165 K CA 1.912 58.271 56.287 0.119 0.000 0.927 165 K CB -0.164 32.387 32.500 0.085 0.000 0.714 165 K HN 0.722 nan 8.250 nan 0.000 0.452 166 E N -0.709 119.644 120.200 0.254 0.000 2.442 166 E HA -0.044 4.306 4.350 0.000 0.000 0.195 166 E C -0.631 176.244 176.600 0.460 0.000 1.030 166 E CA 0.174 56.772 56.400 0.329 0.000 0.869 166 E CB 0.347 30.257 29.700 0.351 0.000 0.857 166 E HN 0.283 nan 8.360 nan 0.000 0.505 167 H N -2.996 116.253 119.070 0.299 0.000 3.005 167 H HA 0.101 4.657 4.556 0.000 0.000 0.306 167 H C 0.146 175.517 175.328 0.072 0.000 1.320 167 H CA 0.198 56.308 56.048 0.103 0.000 1.737 167 H CB -0.009 29.692 29.762 -0.102 0.000 2.346 167 H HN -0.038 nan 8.280 nan 0.000 0.448 168 A N 4.671 127.577 122.820 0.143 0.000 1.958 168 A HA -0.270 4.050 4.320 0.000 0.000 0.221 168 A C 2.118 179.814 177.584 0.186 0.000 1.178 168 A CA 1.939 54.070 52.037 0.157 0.000 0.642 168 A CB -0.671 18.345 19.000 0.026 0.000 0.816 168 A HN 0.783 nan 8.150 nan 0.000 0.453 169 K N -1.888 118.660 120.400 0.246 0.000 2.444 169 K HA -0.218 4.102 4.320 0.000 0.000 0.200 169 K C 1.505 177.990 176.600 -0.192 0.000 1.045 169 K CA 1.510 57.718 56.287 -0.132 0.000 0.934 169 K CB -0.247 31.942 32.500 -0.518 0.000 0.756 169 K HN 0.683 nan 8.250 nan 0.000 0.477 170 W N 1.816 123.171 121.300 0.093 0.000 2.674 170 W HA 0.245 4.905 4.660 0.000 0.000 0.298 170 W C 1.039 177.587 176.519 0.048 0.000 1.115 170 W CA 0.713 58.088 57.345 0.050 0.000 1.532 170 W CB -1.252 28.239 29.460 0.052 0.000 1.142 170 W HN 0.184 nan 8.180 nan 0.000 0.528 171 G N 3.133 112.107 108.800 0.290 0.000 2.228 171 G HA2 -0.086 3.874 3.960 0.000 0.000 0.242 171 G HA3 -0.086 3.874 3.960 0.000 0.000 0.242 171 G C -1.607 173.372 174.900 0.132 0.000 0.987 171 G CA -0.314 44.892 45.100 0.177 0.000 0.893 171 G HN 0.084 nan 8.290 nan 0.000 0.418 172 P HA 0.226 nan 4.420 nan 0.000 0.272 172 P C 1.245 178.590 177.300 0.074 0.000 1.408 172 P CA 0.520 63.672 63.100 0.086 0.000 0.996 172 P CB 0.797 32.544 31.700 0.078 0.000 1.481 173 A N 2.001 124.866 122.820 0.075 0.000 1.819 173 A HA 0.295 4.615 4.320 0.000 0.000 0.215 173 A C 1.903 179.524 177.584 0.060 0.000 1.226 173 A CA 2.501 54.579 52.037 0.068 0.000 0.608 173 A CB -1.407 17.632 19.000 0.066 0.000 0.877 173 A HN 0.242 nan 8.150 nan 0.000 0.452 174 A N -3.316 119.537 122.820 0.055 0.000 3.553 174 A HA 0.370 4.690 4.320 0.000 0.000 0.261 174 A C 0.939 178.548 177.584 0.042 0.000 1.096 174 A CA 1.528 53.593 52.037 0.046 0.000 1.308 174 A CB -1.927 17.100 19.000 0.045 0.000 1.084 174 A HN 2.709 nan 8.150 nan 0.000 0.914 175 A N -1.880 120.967 122.820 0.045 0.000 1.466 175 A HA 0.505 4.825 4.320 0.000 0.000 0.232 175 A C -0.886 176.728 177.584 0.050 0.000 0.829 175 A CA 0.224 52.287 52.037 0.042 0.000 0.563 175 A CB -0.422 18.601 19.000 0.037 0.000 0.755 175 A HN 1.529 nan 8.150 nan 0.000 0.326 176 I N 2.477 123.080 120.570 0.056 0.000 2.447 176 I HA 0.305 4.475 4.170 0.000 0.000 0.287 176 I C 0.291 176.463 176.117 0.091 0.000 1.023 176 I CA -0.385 60.957 61.300 0.071 0.000 1.083 176 I CB 1.954 40.007 38.000 0.088 0.000 1.245 176 I HN 0.797 nan 8.210 nan 0.000 0.434 177 E N 5.315 125.558 120.200 0.071 0.000 2.373 177 E HA 0.382 4.732 4.350 0.000 0.000 0.263 177 E C -1.358 175.352 176.600 0.183 0.000 1.073 177 E CA -0.002 56.450 56.400 0.087 0.000 0.894 177 E CB 1.745 31.456 29.700 0.018 0.000 1.008 177 E HN 0.301 nan 8.360 nan 0.000 0.420 178 F N 0.974 120.937 119.950 0.023 0.000 2.650 178 F HA 0.326 4.853 4.527 0.000 0.000 0.310 178 F C -1.051 174.825 175.800 0.127 0.000 1.112 178 F CA -0.328 57.721 58.000 0.081 0.000 0.986 178 F CB 1.818 40.878 39.000 0.101 0.000 1.285 178 F HN 0.509 nan 8.300 nan 0.000 0.440 179 E N 3.901 123.991 120.200 -0.183 0.000 2.381 179 E HA 0.372 4.722 4.350 0.000 0.000 0.281 179 E C -2.138 174.530 176.600 0.114 0.000 1.151 179 E CA -0.585 55.839 56.400 0.041 0.000 0.904 179 E CB 2.160 31.860 29.700 -0.000 0.000 1.234 179 E HN 0.669 nan 8.360 nan 0.000 0.427 180 Y N -0.168 120.083 120.300 -0.083 0.000 2.750 180 Y HA 0.444 4.994 4.550 0.000 0.000 0.335 180 Y C -0.351 175.496 175.900 -0.090 0.000 1.252 180 Y CA -0.461 57.568 58.100 -0.119 0.000 1.064 180 Y CB 0.552 38.752 38.460 -0.435 0.000 1.321 180 Y HN 0.578 nan 8.280 nan 0.000 0.451 181 D N 1.356 121.781 120.400 0.042 0.000 2.702 181 D HA -0.152 4.488 4.640 0.000 0.000 0.233 181 D C -1.300 174.933 176.300 -0.112 0.000 1.164 181 D CA 1.126 55.111 54.000 -0.024 0.000 0.638 181 D CB -0.099 40.663 40.800 -0.062 0.000 1.041 181 D HN 0.576 nan 8.370 nan 0.000 0.422 182 P HA -0.200 nan 4.420 nan 0.000 0.218 182 P C 0.386 177.490 177.300 -0.328 0.000 1.150 182 P CA 1.445 64.345 63.100 -0.333 0.000 0.841 182 P CB -0.162 31.236 31.700 -0.502 0.000 0.784 183 W N 1.073 122.322 121.300 -0.085 0.000 2.060 183 W HA 0.300 4.960 4.660 0.000 0.000 0.347 183 W C 0.457 176.952 176.519 -0.041 0.000 0.831 183 W CA -1.045 56.259 57.345 -0.069 0.000 1.590 183 W CB -0.832 28.595 29.460 -0.056 0.000 1.737 183 W HN -0.165 nan 8.180 nan 0.000 0.329 184 N N 2.663 121.450 118.700 0.144 0.000 2.000 184 N HA -0.204 4.536 4.740 0.000 0.000 0.272 184 N C 0.902 176.508 175.510 0.161 0.000 1.342 184 N CA 0.850 53.989 53.050 0.148 0.000 1.082 184 N CB 0.307 38.978 38.487 0.307 0.000 1.491 184 N HN 0.417 nan 8.380 nan 0.000 0.473 185 K N 1.322 121.786 120.400 0.107 0.000 2.323 185 K HA 0.041 4.361 4.320 0.000 0.000 0.197 185 K C 0.756 177.397 176.600 0.069 0.000 1.043 185 K CA 0.438 56.774 56.287 0.082 0.000 0.997 185 K CB 0.416 32.923 32.500 0.011 0.000 0.807 185 K HN 0.245 nan 8.250 nan 0.000 0.497 186 L N 1.003 122.237 121.223 0.018 0.000 2.592 186 L HA 0.126 4.466 4.340 0.000 0.000 0.227 186 L C 0.208 177.225 176.870 0.246 0.000 1.127 186 L CA 0.664 55.507 54.840 0.005 0.000 0.884 186 L CB -0.467 41.351 42.059 -0.401 0.000 1.065 186 L HN 0.055 nan 8.230 nan 0.000 0.457 187 K N -0.059 120.493 120.400 0.254 0.000 3.071 187 K HA -0.271 4.049 4.320 0.000 0.000 0.265 187 K C 0.512 177.273 176.600 0.269 0.000 1.060 187 K CA 0.546 56.990 56.287 0.261 0.000 0.767 187 K CB -1.973 30.674 32.500 0.246 0.000 1.241 187 K HN 0.559 nan 8.250 nan 0.000 0.486 188 H N -0.502 118.637 119.070 0.115 0.000 2.553 188 H HA 0.016 4.572 4.556 0.000 0.000 0.269 188 H C 0.152 175.471 175.328 -0.015 0.000 1.011 188 H CA 0.356 56.449 56.048 0.075 0.000 1.150 188 H CB 0.502 30.329 29.762 0.108 0.000 1.339 188 H HN 0.153 nan 8.280 nan 0.000 0.604 189 T N -0.159 114.434 114.554 0.066 0.000 3.012 189 T HA 0.031 4.381 4.350 0.000 0.000 0.330 189 T C -1.282 173.359 174.700 -0.099 0.000 1.321 189 T CA -0.901 61.129 62.100 -0.118 0.000 1.067 189 T CB 2.707 71.346 68.868 -0.381 0.000 1.235 189 T HN 0.052 nan 8.240 nan 0.000 0.479 190 D N 1.735 122.071 120.400 -0.106 0.000 2.441 190 D HA 0.294 4.934 4.640 0.000 0.000 0.231 190 D C -0.727 175.569 176.300 -0.006 0.000 1.073 190 D CA -0.374 53.629 54.000 0.004 0.000 0.850 190 D CB 0.474 41.285 40.800 0.018 0.000 1.062 190 D HN 0.384 nan 8.370 nan 0.000 0.524 191 Y N 1.721 122.069 120.300 0.080 0.000 2.632 191 Y HA 0.007 4.557 4.550 0.000 0.000 0.329 191 Y C 0.575 176.661 175.900 0.309 0.000 1.174 191 Y CA -0.242 57.998 58.100 0.233 0.000 1.469 191 Y CB 0.365 38.974 38.460 0.248 0.000 1.242 191 Y HN 0.375 nan 8.280 nan 0.000 0.540 192 W N 7.670 129.240 121.300 0.449 0.000 2.311 192 W HA 0.361 5.021 4.660 0.000 0.000 0.310 192 W C -1.077 175.541 176.519 0.166 0.000 1.274 192 W CA -0.572 56.863 57.345 0.150 0.000 1.215 192 W CB 0.140 29.700 29.460 0.166 0.000 1.227 192 W HN 0.506 nan 8.180 nan 0.000 0.523 193 Y N 2.113 122.131 120.300 -0.471 0.000 3.068 193 Y HA 0.613 5.163 4.550 0.000 0.000 0.302 193 Y C 0.199 175.642 175.900 -0.761 0.000 1.610 193 Y CA -1.540 56.270 58.100 -0.484 0.000 1.078 193 Y CB 0.738 39.118 38.460 -0.134 0.000 1.418 193 Y HN 0.452 nan 8.280 nan 0.000 0.525 194 E N -1.668 118.515 120.200 -0.029 0.000 2.608 194 E HA 0.153 4.503 4.350 0.000 0.000 0.204 194 E C 0.311 176.845 176.600 -0.109 0.000 0.884 194 E CA 0.500 56.826 56.400 -0.123 0.000 1.533 194 E CB 0.976 30.588 29.700 -0.146 0.000 1.559 194 E HN 0.710 nan 8.360 nan 0.000 0.864 195 Q N -0.567 119.106 119.800 -0.211 0.000 2.399 195 Q HA 0.169 4.509 4.340 0.000 0.000 0.205 195 Q C -0.872 174.871 176.000 -0.429 0.000 0.733 195 Q CA 0.147 55.789 55.803 -0.268 0.000 0.916 195 Q CB 1.712 30.360 28.738 -0.150 0.000 1.299 195 Q HN -0.104 nan 8.270 nan 0.000 0.455 196 D N -0.145 120.030 120.400 -0.375 0.000 2.452 196 D HA 0.095 4.736 4.640 0.000 0.000 0.226 196 D C 0.364 176.594 176.300 -0.117 0.000 1.366 196 D CA 0.491 54.298 54.000 -0.321 0.000 0.986 196 D CB 1.359 42.058 40.800 -0.168 0.000 1.420 196 D HN 0.143 nan 8.370 nan 0.000 0.583 197 S N 3.021 118.725 115.700 0.007 0.000 2.392 197 S HA -0.280 4.190 4.470 0.000 0.000 0.225 197 S C 2.223 176.932 174.600 0.183 0.000 1.041 197 S CA 1.630 60.021 58.200 0.318 0.000 1.100 197 S CB -0.710 62.772 63.200 0.470 0.000 1.029 197 S HN 0.613 nan 8.310 nan 0.000 0.424 198 A N 2.883 125.753 122.820 0.083 0.000 1.899 198 A HA -0.377 3.943 4.320 0.000 0.000 0.230 198 A C 2.219 179.848 177.584 0.075 0.000 1.593 198 A CA 2.833 54.904 52.037 0.057 0.000 0.728 198 A CB -1.237 17.784 19.000 0.036 0.000 0.848 198 A HN 0.767 nan 8.150 nan 0.000 0.490 199 K N -1.170 119.259 120.400 0.048 0.000 2.007 199 K HA -0.098 4.222 4.320 0.000 0.000 0.206 199 K C 2.083 178.715 176.600 0.053 0.000 1.047 199 K CA 1.453 57.764 56.287 0.039 0.000 0.937 199 K CB -0.262 32.242 32.500 0.006 0.000 0.718 199 K HN 0.670 nan 8.250 nan 0.000 0.438 200 E N 0.073 120.298 120.200 0.041 0.000 2.118 200 E HA -0.161 4.189 4.350 0.000 0.000 0.195 200 E C -0.022 176.585 176.600 0.011 0.000 0.992 200 E CA 0.898 57.295 56.400 -0.006 0.000 0.804 200 E CB -0.019 29.651 29.700 -0.050 0.000 0.741 200 E HN 0.282 nan 8.360 nan 0.000 0.458 201 W N 1.895 123.251 121.300 0.094 0.000 2.367 201 W HA 0.213 4.874 4.660 0.000 0.000 0.329 201 W C -1.945 174.590 176.519 0.026 0.000 1.066 201 W CA -2.606 54.802 57.345 0.105 0.000 1.435 201 W CB 0.632 30.182 29.460 0.150 0.000 1.296 201 W HN -0.058 nan 8.180 nan 0.000 0.401 202 P HA -0.193 nan 4.420 nan 0.000 0.271 202 P C -0.764 176.581 177.300 0.076 0.000 1.197 202 P CA 0.457 63.665 63.100 0.180 0.000 0.777 202 P CB 0.565 32.372 31.700 0.179 0.000 0.827 203 Q N 1.146 120.932 119.800 -0.024 0.000 2.325 203 Q HA 0.375 4.715 4.340 0.000 0.000 0.262 203 Q C -0.431 175.462 176.000 -0.177 0.000 0.968 203 Q CA -0.639 55.062 55.803 -0.170 0.000 0.877 203 Q CB 0.696 29.330 28.738 -0.174 0.000 1.253 203 Q HN 0.564 nan 8.270 nan 0.000 0.448 204 S N 2.764 118.312 115.700 -0.254 0.000 2.576 204 S HA 0.095 4.565 4.470 0.000 0.000 0.276 204 S C 0.884 175.356 174.600 -0.214 0.000 1.339 204 S CA -0.542 57.532 58.200 -0.211 0.000 1.039 204 S CB 1.495 64.549 63.200 -0.243 0.000 0.902 204 S HN 0.873 nan 8.310 nan 0.000 0.516 205 K N 1.919 122.244 120.400 -0.123 0.000 2.152 205 K HA -0.192 4.128 4.320 0.000 0.000 0.206 205 K C 1.327 177.909 176.600 -0.030 0.000 1.048 205 K CA 1.471 57.728 56.287 -0.051 0.000 0.933 205 K CB -0.354 32.146 32.500 0.001 0.000 0.721 205 K HN 0.687 nan 8.250 nan 0.000 0.447 206 N N 0.676 119.267 118.700 -0.182 0.000 2.519 206 N HA -0.142 4.598 4.740 0.000 0.000 0.186 206 N C 1.612 176.976 175.510 -0.242 0.000 1.062 206 N CA 0.866 53.717 53.050 -0.331 0.000 0.910 206 N CB -0.311 37.688 38.487 -0.813 0.000 0.958 206 N HN 0.316 nan 8.380 nan 0.000 0.445 207 C N 1.323 120.459 119.300 -0.275 0.000 2.413 207 C HA -0.104 4.356 4.460 0.000 0.000 0.277 207 C C 2.403 177.522 174.990 0.215 0.000 1.265 207 C CA 0.549 59.412 59.018 -0.258 0.000 1.752 207 C CB -0.852 26.471 27.740 -0.696 0.000 1.998 207 C HN 0.528 nan 8.230 nan 0.000 0.489 208 E N -0.339 119.942 120.200 0.135 0.000 2.097 208 E HA -0.235 4.115 4.350 0.000 0.000 0.196 208 E C 1.197 177.787 176.600 -0.017 0.000 1.000 208 E CA 1.469 57.889 56.400 0.033 0.000 0.804 208 E CB -0.333 29.262 29.700 -0.175 0.000 0.740 208 E HN 0.795 nan 8.360 nan 0.000 0.454 209 Y N 0.731 121.084 120.300 0.088 0.000 2.584 209 Y HA 0.170 4.720 4.550 0.000 0.000 0.317 209 Y C 0.269 176.284 175.900 0.192 0.000 1.208 209 Y CA 0.428 58.621 58.100 0.155 0.000 1.299 209 Y CB -0.077 38.544 38.460 0.268 0.000 1.047 209 Y HN -0.052 nan 8.280 nan 0.000 0.506 210 E N -0.247 120.126 120.200 0.287 0.000 2.354 210 E HA 0.132 4.482 4.350 0.000 0.000 0.283 210 E C -1.504 175.213 176.600 0.194 0.000 0.938 210 E CA -0.755 55.796 56.400 0.253 0.000 0.777 210 E CB 1.297 31.182 29.700 0.308 0.000 1.222 210 E HN -0.001 nan 8.360 nan 0.000 0.423 211 D N 3.962 124.394 120.400 0.054 0.000 2.424 211 D HA 0.112 4.753 4.640 0.000 0.000 0.244 211 D C -2.033 174.081 176.300 -0.310 0.000 1.134 211 D CA -0.885 53.062 54.000 -0.088 0.000 0.881 211 D CB 0.756 41.505 40.800 -0.085 0.000 1.191 211 D HN 0.180 nan 8.370 nan 0.000 0.445 212 P HA -0.025 nan 4.420 nan 0.000 0.278 212 P C -1.553 175.354 177.300 -0.654 0.000 1.268 212 P CA -0.515 61.874 63.100 -1.184 0.000 0.813 212 P CB -0.141 30.945 31.700 -1.024 0.000 1.180 213 P HA -0.153 nan 4.420 nan 0.000 0.196 213 P C -0.470 176.716 177.300 -0.191 0.000 1.105 213 P CA 1.241 64.180 63.100 -0.267 0.000 0.866 213 P CB -0.035 31.555 31.700 -0.184 0.000 0.706 214 N N -0.672 117.933 118.700 -0.159 0.000 3.848 214 N HA -0.070 4.670 4.740 0.000 0.000 0.271 214 N C 0.525 175.995 175.510 -0.065 0.000 0.986 214 N CA 0.296 53.280 53.050 -0.110 0.000 0.684 214 N CB -1.023 37.401 38.487 -0.104 0.000 1.328 214 N HN 0.246 nan 8.380 nan 0.000 0.605 215 E N 0.761 120.930 120.200 -0.052 0.000 2.235 215 E HA -0.332 4.018 4.350 0.000 0.000 0.232 215 E C 1.830 178.427 176.600 -0.006 0.000 0.881 215 E CA 2.194 58.581 56.400 -0.021 0.000 0.915 215 E CB -0.702 28.986 29.700 -0.019 0.000 0.933 215 E HN 0.655 nan 8.360 nan 0.000 0.555 216 G N 2.189 110.986 108.800 -0.005 0.000 3.010 216 G HA2 -0.372 3.588 3.960 0.000 0.000 0.260 216 G HA3 -0.372 3.588 3.960 0.000 0.000 0.260 216 G C 0.260 175.167 174.900 0.012 0.000 1.068 216 G CA 1.524 46.626 45.100 0.003 0.000 0.731 216 G HN 0.396 nan 8.290 nan 0.000 0.663 217 D N 2.343 122.743 120.400 0.001 0.000 2.648 217 D HA 0.136 4.776 4.640 0.000 0.000 0.229 217 D C -1.185 175.137 176.300 0.037 0.000 1.119 217 D CA -0.157 53.844 54.000 0.003 0.000 0.850 217 D CB 0.512 41.298 40.800 -0.023 0.000 1.169 217 D HN 0.166 nan 8.370 nan 0.000 0.489 218 P HA 0.023 nan 4.420 nan 0.000 0.293 218 P C -0.230 177.168 177.300 0.163 0.000 1.285 218 P CA -0.324 62.844 63.100 0.114 0.000 0.775 218 P CB 0.346 32.114 31.700 0.114 0.000 1.351 219 F N 0.387 120.381 119.950 0.074 0.000 2.415 219 F HA 0.231 4.759 4.527 0.000 0.000 0.348 219 F C 0.123 175.962 175.800 0.064 0.000 1.119 219 F CA -0.837 57.213 58.000 0.083 0.000 1.069 219 F CB 0.407 39.482 39.000 0.125 0.000 1.124 219 F HN 0.054 nan 8.300 nan 0.000 0.472 220 D N 5.870 125.844 120.400 -0.709 0.000 2.352 220 D HA 0.004 4.644 4.640 0.000 0.000 0.245 220 D C 0.348 176.163 176.300 -0.809 0.000 1.224 220 D CA 0.021 53.624 54.000 -0.662 0.000 0.879 220 D CB 0.371 40.887 40.800 -0.474 0.000 1.057 220 D HN 0.637 nan 8.370 nan 0.000 0.491 221 Y N 2.373 122.493 120.300 -0.301 0.000 2.490 221 Y HA 0.263 4.813 4.550 0.000 0.000 0.285 221 Y C 1.835 177.718 175.900 -0.029 0.000 1.117 221 Y CA 0.094 58.148 58.100 -0.077 0.000 1.262 221 Y CB -0.072 38.480 38.460 0.155 0.000 1.043 221 Y HN 0.110 nan 8.280 nan 0.000 0.553 222 K N 1.257 121.571 120.400 -0.144 0.000 2.366 222 K HA 0.255 4.576 4.320 0.000 0.000 0.198 222 K C 0.904 177.477 176.600 -0.044 0.000 1.044 222 K CA 0.379 56.653 56.287 -0.021 0.000 0.973 222 K CB -0.066 32.386 32.500 -0.079 0.000 0.767 222 K HN 0.324 nan 8.250 nan 0.000 0.475 223 A N 1.965 124.714 122.820 -0.120 0.000 2.565 223 A HA -0.043 4.277 4.320 0.000 0.000 0.237 223 A C 0.180 177.748 177.584 -0.026 0.000 1.053 223 A CA 0.535 52.514 52.037 -0.097 0.000 0.755 223 A CB 0.242 19.143 19.000 -0.165 0.000 0.980 223 A HN 0.215 nan 8.150 nan 0.000 0.506 224 Q N -0.017 119.779 119.800 -0.007 0.000 3.353 224 Q HA 0.705 5.045 4.340 0.000 0.000 0.302 224 Q C -0.624 175.382 176.000 0.012 0.000 0.991 224 Q CA -0.660 55.165 55.803 0.035 0.000 0.827 224 Q CB 1.724 30.495 28.738 0.056 0.000 1.694 224 Q HN 0.929 nan 8.270 nan 0.000 0.458 225 A N 1.583 124.422 122.820 0.032 0.000 2.360 225 A HA 0.448 4.768 4.320 0.000 0.000 0.309 225 A C -1.224 176.364 177.584 0.007 0.000 1.311 225 A CA -0.576 51.425 52.037 -0.059 0.000 0.805 225 A CB 0.310 19.200 19.000 -0.184 0.000 1.144 225 A HN 0.462 nan 8.150 nan 0.000 0.486 226 D N 0.888 121.273 120.400 -0.025 0.000 2.442 226 D HA 0.653 5.293 4.640 0.000 0.000 0.254 226 D C -0.419 175.838 176.300 -0.071 0.000 1.069 226 D CA 0.321 54.392 54.000 0.119 0.000 1.017 226 D CB 1.289 42.132 40.800 0.073 0.000 1.172 226 D HN 0.531 nan 8.370 nan 0.000 0.561 227 T N 0.280 114.893 114.554 0.097 0.000 0.709 227 T HA -0.161 4.189 4.350 0.000 0.000 0.756 227 T C -1.075 173.404 174.700 -0.369 0.000 0.989 227 T CA 0.148 62.192 62.100 -0.094 0.000 3.990 227 T CB -1.199 67.585 68.868 -0.140 0.000 2.255 227 T HN 0.264 nan 8.240 nan 0.000 0.391 228 F N 2.827 122.539 119.950 -0.398 0.000 2.612 228 F HA 0.438 4.966 4.527 0.000 0.000 0.332 228 F C -0.121 175.350 175.800 -0.548 0.000 1.167 228 F CA -1.514 56.237 58.000 -0.415 0.000 0.970 228 F CB 1.070 39.801 39.000 -0.448 0.000 1.234 228 F HN 0.495 nan 8.300 nan 0.000 0.453 229 Y N 3.938 124.129 120.300 -0.180 0.000 2.640 229 Y HA 0.376 4.926 4.550 0.000 0.000 0.355 229 Y C 0.432 176.146 175.900 -0.311 0.000 1.088 229 Y CA -0.116 57.842 58.100 -0.236 0.000 1.443 229 Y CB -0.055 38.272 38.460 -0.222 0.000 1.224 229 Y HN 0.450 nan 8.280 nan 0.000 0.516 230 M N 2.396 121.760 119.600 -0.395 0.000 2.598 230 M HA 0.352 4.832 4.480 0.000 0.000 0.317 230 M C -0.537 175.402 176.300 -0.601 0.000 1.201 230 M CA -0.683 54.326 55.300 -0.485 0.000 0.971 230 M CB 1.902 34.120 32.600 -0.637 0.000 1.657 230 M HN 0.545 nan 8.290 nan 0.000 0.470 231 N N 0.881 119.375 118.700 -0.344 0.000 2.571 231 N HA 0.407 5.147 4.740 0.000 0.000 0.286 231 N C -2.107 173.362 175.510 -0.069 0.000 1.138 231 N CA -0.431 52.493 53.050 -0.209 0.000 0.859 231 N CB 1.390 39.821 38.487 -0.093 0.000 1.414 231 N HN 0.372 nan 8.380 nan 0.000 0.529 232 V N 2.403 122.325 119.914 0.014 0.000 2.406 232 V HA 0.359 4.480 4.120 0.000 0.000 0.272 232 V C 0.630 176.779 176.094 0.092 0.000 1.043 232 V CA -0.488 61.874 62.300 0.102 0.000 0.915 232 V CB 1.004 32.954 31.823 0.212 0.000 0.988 232 V HN 0.660 nan 8.190 nan 0.000 0.466 233 E N 2.106 122.348 120.200 0.071 0.000 2.267 233 E HA 0.667 5.017 4.350 0.000 0.000 0.258 233 E C -0.542 176.097 176.600 0.065 0.000 1.074 233 E CA -0.288 56.149 56.400 0.061 0.000 0.915 233 E CB 1.810 31.539 29.700 0.048 0.000 1.186 233 E HN 0.692 nan 8.360 nan 0.000 0.439 234 S N -0.038 115.697 115.700 0.057 0.000 2.556 234 S HA 0.249 4.719 4.470 0.000 0.000 0.271 234 S C 0.221 174.850 174.600 0.050 0.000 1.135 234 S CA -0.734 57.499 58.200 0.057 0.000 0.858 234 S CB 1.599 64.832 63.200 0.056 0.000 1.114 234 S HN 0.250 nan 8.310 nan 0.000 0.468 235 V N 2.634 122.578 119.914 0.051 0.000 2.788 235 V HA 0.321 4.441 4.120 0.000 0.000 0.251 235 V C 2.013 178.134 176.094 0.043 0.000 1.068 235 V CA 1.321 63.648 62.300 0.046 0.000 1.090 235 V CB -0.516 31.337 31.823 0.049 0.000 0.710 235 V HN 1.347 nan 8.190 nan 0.000 0.467 236 G N 0.090 108.917 108.800 0.045 0.000 2.480 236 G HA2 -0.250 3.710 3.960 0.000 0.000 0.193 236 G HA3 -0.250 3.710 3.960 0.000 0.000 0.193 236 G C 1.060 175.986 174.900 0.043 0.000 1.004 236 G CA 0.547 45.672 45.100 0.041 0.000 0.696 236 G HN 0.644 nan 8.290 nan 0.000 0.478 237 S N 0.082 115.812 115.700 0.050 0.000 2.571 237 S HA 0.412 4.883 4.470 0.000 0.000 0.245 237 S C 0.735 175.362 174.600 0.046 0.000 0.976 237 S CA 1.120 59.351 58.200 0.053 0.000 0.954 237 S CB -0.096 63.143 63.200 0.065 0.000 0.756 237 S HN 0.856 nan 8.310 nan 0.000 0.535 238 I N 0.029 120.624 120.570 0.042 0.000 2.771 238 I HA 0.310 4.480 4.170 0.000 0.000 0.291 238 I C -3.098 173.040 176.117 0.034 0.000 1.527 238 I CA -2.318 59.003 61.300 0.035 0.000 1.024 238 I CB 2.504 40.525 38.000 0.035 0.000 1.388 238 I HN -0.178 nan 8.210 nan 0.000 0.447 239 P HA 0.074 nan 4.420 nan 0.000 0.271 239 P C 1.052 178.373 177.300 0.034 0.000 1.216 239 P CA -0.282 62.834 63.100 0.028 0.000 0.771 239 P CB 0.696 32.408 31.700 0.020 0.000 0.864 240 V N 3.224 123.163 119.914 0.042 0.000 2.243 240 V HA -0.416 3.704 4.120 0.000 0.000 0.258 240 V C 2.116 178.241 176.094 0.052 0.000 1.073 240 V CA 2.543 64.877 62.300 0.056 0.000 1.069 240 V CB -1.758 30.105 31.823 0.066 0.000 0.681 240 V HN 0.667 nan 8.190 nan 0.000 0.457 241 D N 0.005 120.426 120.400 0.035 0.000 2.154 241 D HA -0.334 4.307 4.640 0.000 0.000 0.190 241 D C 1.977 178.279 176.300 0.002 0.000 1.003 241 D CA 2.400 56.406 54.000 0.010 0.000 0.849 241 D CB -0.594 40.203 40.800 -0.004 0.000 0.942 241 D HN 0.566 nan 8.370 nan 0.000 0.446 242 Q N 0.427 120.233 119.800 0.009 0.000 2.096 242 Q HA -0.083 4.258 4.340 0.000 0.000 0.204 242 Q C 2.829 178.838 176.000 0.016 0.000 0.982 242 Q CA 0.947 56.754 55.803 0.007 0.000 0.850 242 Q CB -0.730 28.014 28.738 0.010 0.000 0.901 242 Q HN 0.396 nan 8.270 nan 0.000 0.422 243 V N 0.509 120.443 119.914 0.033 0.000 2.527 243 V HA -0.226 3.894 4.120 0.000 0.000 0.255 243 V C 2.392 178.518 176.094 0.054 0.000 1.081 243 V CA 1.466 63.795 62.300 0.049 0.000 1.092 243 V CB -0.721 31.141 31.823 0.065 0.000 0.673 243 V HN 0.093 nan 8.190 nan 0.000 0.470 244 V N -0.460 119.479 119.914 0.042 0.000 2.379 244 V HA -0.113 4.007 4.120 0.000 0.000 0.243 244 V C 2.297 178.381 176.094 -0.017 0.000 1.035 244 V CA 1.621 63.937 62.300 0.026 0.000 1.035 244 V CB 0.133 31.930 31.823 -0.044 0.000 0.673 244 V HN 0.436 nan 8.190 nan 0.000 0.457 245 V N 0.246 120.143 119.914 -0.029 0.000 2.239 245 V HA -0.196 3.924 4.120 0.000 0.000 0.242 245 V C 2.427 178.513 176.094 -0.013 0.000 1.038 245 V CA 1.787 64.067 62.300 -0.033 0.000 1.002 245 V CB -1.085 30.718 31.823 -0.033 0.000 0.641 245 V HN 0.376 nan 8.190 nan 0.000 0.449 246 R N 0.922 121.420 120.500 -0.002 0.000 2.226 246 R HA -0.141 4.199 4.340 0.000 0.000 0.246 246 R C 2.329 178.635 176.300 0.011 0.000 1.161 246 R CA 1.415 57.518 56.100 0.005 0.000 0.997 246 R CB -0.835 29.472 30.300 0.011 0.000 0.870 246 R HN 0.662 nan 8.270 nan 0.000 0.465 247 G N 1.610 110.420 108.800 0.015 0.000 2.454 247 G HA2 -0.191 3.769 3.960 0.000 0.000 0.214 247 G HA3 -0.191 3.769 3.960 0.000 0.000 0.214 247 G C 1.397 176.302 174.900 0.009 0.000 1.217 247 G CA 0.385 45.498 45.100 0.022 0.000 0.799 247 G HN 0.172 nan 8.290 nan 0.000 0.538 248 I N 1.119 121.688 120.570 -0.001 0.000 2.479 248 I HA -0.189 3.981 4.170 0.000 0.000 0.258 248 I C 2.150 178.259 176.117 -0.012 0.000 1.165 248 I CA 1.362 62.654 61.300 -0.014 0.000 1.422 248 I CB -0.208 37.772 38.000 -0.033 0.000 1.087 248 I HN 0.162 nan 8.210 nan 0.000 0.441 249 D N 0.524 120.919 120.400 -0.007 0.000 2.255 249 D HA -0.099 4.541 4.640 0.000 0.000 0.224 249 D C 2.128 178.428 176.300 0.000 0.000 0.997 249 D CA 1.744 55.741 54.000 -0.005 0.000 0.906 249 D CB -0.135 40.663 40.800 -0.003 0.000 1.047 249 D HN 0.108 nan 8.370 nan 0.000 0.458 250 T N 1.361 115.918 114.554 0.006 0.000 2.653 250 T HA -0.272 4.078 4.350 0.000 0.000 0.267 250 T C 1.857 176.560 174.700 0.004 0.000 1.037 250 T CA 1.636 63.742 62.100 0.010 0.000 1.159 250 T CB -0.609 68.270 68.868 0.018 0.000 0.859 250 T HN 0.124 nan 8.240 nan 0.000 0.449 251 L N 1.129 122.354 121.223 0.002 0.000 1.943 251 L HA -0.118 4.222 4.340 0.000 0.000 0.215 251 L C 2.679 179.545 176.870 -0.006 0.000 1.074 251 L CA 2.236 57.074 54.840 -0.003 0.000 0.759 251 L CB -1.227 40.829 42.059 -0.004 0.000 0.888 251 L HN 0.295 nan 8.230 nan 0.000 0.433 252 Q N -0.516 119.279 119.800 -0.008 0.000 2.142 252 Q HA -0.333 4.007 4.340 0.000 0.000 0.213 252 Q C 2.229 178.225 176.000 -0.008 0.000 1.004 252 Q CA 2.726 58.523 55.803 -0.010 0.000 0.883 252 Q CB -0.151 28.580 28.738 -0.011 0.000 0.939 252 Q HN 0.571 nan 8.270 nan 0.000 0.413 253 K N -0.151 120.246 120.400 -0.005 0.000 2.097 253 K HA -0.140 4.180 4.320 0.000 0.000 0.206 253 K C 2.159 178.754 176.600 -0.008 0.000 1.049 253 K CA 1.471 57.755 56.287 -0.005 0.000 0.933 253 K CB 0.002 32.502 32.500 -0.001 0.000 0.717 253 K HN 0.215 nan 8.250 nan 0.000 0.442 254 K N 0.588 120.983 120.400 -0.009 0.000 2.001 254 K HA -0.095 4.225 4.320 0.000 0.000 0.208 254 K C 2.059 178.651 176.600 -0.012 0.000 1.048 254 K CA 1.390 57.670 56.287 -0.012 0.000 0.932 254 K CB -0.347 32.147 32.500 -0.011 0.000 0.715 254 K HN -0.066 nan 8.250 nan 0.000 0.437 255 V N 1.794 121.701 119.914 -0.011 0.000 2.546 255 V HA -0.291 3.829 4.120 0.000 0.000 0.254 255 V C 2.380 178.468 176.094 -0.010 0.000 1.076 255 V CA 2.011 64.305 62.300 -0.011 0.000 1.087 255 V CB -0.984 30.833 31.823 -0.011 0.000 0.674 255 V HN 0.364 nan 8.190 nan 0.000 0.470 256 A N 1.035 123.849 122.820 -0.010 0.000 1.872 256 A HA -0.150 4.170 4.320 0.000 0.000 0.214 256 A C 2.516 180.094 177.584 -0.011 0.000 1.187 256 A CA 1.772 53.804 52.037 -0.009 0.000 0.614 256 A CB -0.859 18.136 19.000 -0.008 0.000 0.826 256 A HN 0.689 nan 8.150 nan 0.000 0.442 257 S N -0.250 115.442 115.700 -0.013 0.000 2.462 257 S HA -0.166 4.304 4.470 0.000 0.000 0.243 257 S C 1.531 176.122 174.600 -0.015 0.000 1.003 257 S CA 1.678 59.869 58.200 -0.016 0.000 0.970 257 S CB -0.575 62.612 63.200 -0.021 0.000 0.762 257 S HN 0.299 nan 8.310 nan 0.000 0.510 258 I N 0.471 121.033 120.570 -0.013 0.000 2.339 258 I HA 0.151 4.321 4.170 0.000 0.000 0.245 258 I C 2.203 178.314 176.117 -0.010 0.000 1.096 258 I CA 0.446 61.739 61.300 -0.012 0.000 1.408 258 I CB -0.650 37.344 38.000 -0.011 0.000 1.092 258 I HN 0.240 nan 8.210 nan 0.000 0.423 259 L N -0.084 121.133 121.223 -0.009 0.000 2.046 259 L HA -0.170 4.170 4.340 0.000 0.000 0.208 259 L C 2.284 179.150 176.870 -0.007 0.000 1.077 259 L CA 1.620 56.455 54.840 -0.007 0.000 0.747 259 L CB -0.723 41.332 42.059 -0.007 0.000 0.896 259 L HN 0.213 nan 8.230 nan 0.000 0.432 260 L N -0.280 120.938 121.223 -0.008 0.000 2.012 260 L HA -0.142 4.198 4.340 0.000 0.000 0.210 260 L C 2.484 179.349 176.870 -0.009 0.000 1.073 260 L CA 2.231 57.066 54.840 -0.008 0.000 0.748 260 L CB -1.179 40.875 42.059 -0.009 0.000 0.891 260 L HN 0.249 nan 8.230 nan 0.000 0.431 261 A N -0.786 122.027 122.820 -0.011 0.000 1.972 261 A HA -0.153 4.167 4.320 0.000 0.000 0.219 261 A C 2.324 179.903 177.584 -0.009 0.000 1.169 261 A CA 1.776 53.807 52.037 -0.011 0.000 0.635 261 A CB -0.869 18.123 19.000 -0.013 0.000 0.810 261 A HN 0.521 nan 8.150 nan 0.000 0.446 262 L N -0.716 120.503 121.223 -0.008 0.000 2.131 262 L HA -0.154 4.186 4.340 0.000 0.000 0.210 262 L C 2.694 179.561 176.870 -0.006 0.000 1.092 262 L CA 1.749 56.585 54.840 -0.007 0.000 0.759 262 L CB -0.563 41.493 42.059 -0.006 0.000 0.903 262 L HN 0.399 nan 8.230 nan 0.000 0.435 263 T N -1.146 113.404 114.554 -0.006 0.000 2.732 263 T HA -0.196 4.154 4.350 0.000 0.000 0.261 263 T C 1.575 176.272 174.700 -0.005 0.000 1.040 263 T CA 0.938 63.035 62.100 -0.005 0.000 1.145 263 T CB -0.171 68.695 68.868 -0.004 0.000 0.866 263 T HN 0.376 nan 8.240 nan 0.000 0.427 264 Q N 0.196 119.993 119.800 -0.005 0.000 2.615 264 Q HA 0.117 4.458 4.340 0.000 0.000 0.220 264 Q C 1.659 177.656 176.000 -0.005 0.000 0.981 264 Q CA 0.606 56.405 55.803 -0.005 0.000 0.939 264 Q CB -0.244 28.490 28.738 -0.007 0.000 0.982 264 Q HN 0.473 nan 8.270 nan 0.000 0.550 265 M N -1.178 118.419 119.600 -0.005 0.000 2.260 265 M HA 0.051 4.532 4.480 0.000 0.000 0.326 265 M C 0.319 176.617 176.300 -0.004 0.000 0.930 265 M CA 0.156 55.453 55.300 -0.005 0.000 1.051 265 M CB 0.899 33.496 32.600 -0.006 0.000 1.748 265 M HN -0.050 nan 8.290 nan 0.000 0.606 266 D N 0.545 120.943 120.400 -0.004 0.000 2.323 266 D HA -0.059 4.581 4.640 0.000 0.000 0.209 266 D C 1.537 177.836 176.300 -0.002 0.000 0.973 266 D CA 0.802 54.800 54.000 -0.003 0.000 0.874 266 D CB 0.353 41.151 40.800 -0.003 0.000 0.930 266 D HN 0.399 nan 8.370 nan 0.000 0.521 267 Q N 0.528 120.327 119.800 -0.003 0.000 2.230 267 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 267 Q C 0.303 176.302 176.000 -0.002 0.000 0.963 267 Q CA 0.888 56.690 55.803 -0.002 0.000 0.866 267 Q CB 0.355 29.092 28.738 -0.002 0.000 0.931 267 Q HN 0.457 nan 8.270 nan 0.000 0.452 268 D N 0.000 120.399 120.400 -0.002 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 268 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683