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 3cw2_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIYSRSKLPS EGEILIATVK QVFDYGSYVS LDEYGGLQAF LPWSEVSSKW DATA SEQUENCE VKNIRDVLKE NRKVIVKVIR VDRRKGTVDV SLKKVTDDER RKKNLQWKKI DATA SEQUENCE QRLDKILELV SQKLKLSEKD AWEQVAWKLE AKYGDPITAI EKAVKEGEKI DATA SEQUENCE LIDAGVPEIW VKPLLEEASK HAEERKVKMS GLITVRTNEP LGVEKIKEVI DATA SEQUENCE SKALENIEQD YESLLNIKIY TIGAPRYRVD VVGTNPKEAS EALNQIISNL DATA SEQUENCE IKIGKEENVD ISVVKK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.644 176.300 -1.093 0.000 1.140 1 M CA 0.000 54.981 55.300 -0.532 0.000 0.988 1 M CB 0.000 32.273 32.600 -0.545 0.000 1.302 2 I N 4.281 124.249 120.570 -1.003 0.000 2.363 2 I HA 0.169 4.339 4.170 0.000 0.000 0.292 2 I C -0.489 174.856 176.117 -1.286 0.000 1.075 2 I CA 0.141 60.582 61.300 -1.431 0.000 1.333 2 I CB -0.123 37.468 38.000 -0.681 0.000 1.415 2 I HN 0.297 nan 8.210 nan 0.000 0.502 3 Y N 5.177 124.750 120.300 -1.212 0.000 2.486 3 Y HA 0.237 4.787 4.550 0.000 0.000 0.348 3 Y C 1.532 177.034 175.900 -0.663 0.000 1.000 3 Y CA -0.385 57.261 58.100 -0.757 0.000 1.253 3 Y CB 0.497 38.519 38.460 -0.729 0.000 1.140 3 Y HN 0.699 nan 8.280 nan 0.000 0.526 4 S N 3.157 118.630 115.700 -0.378 0.000 2.326 4 S HA -0.069 4.401 4.470 0.000 0.000 0.211 4 S C 1.620 176.286 174.600 0.110 0.000 1.031 4 S CA 1.747 59.810 58.200 -0.229 0.000 0.985 4 S CB 0.135 63.048 63.200 -0.478 0.000 0.961 4 S HN 0.725 nan 8.310 nan 0.000 0.436 5 R N 0.927 121.623 120.500 0.327 0.000 5.526 5 R HA 0.333 4.673 4.340 0.000 0.000 0.096 5 R C 0.008 176.597 176.300 0.482 0.000 1.019 5 R CA 0.751 57.298 56.100 0.744 0.000 0.836 5 R CB -0.349 30.187 30.300 0.393 0.000 1.241 5 R HN 0.561 nan 8.270 nan 0.000 0.385 6 S N 1.336 117.218 115.700 0.304 0.000 2.600 6 S HA 0.152 4.622 4.470 0.000 0.000 0.265 6 S C 0.485 175.306 174.600 0.368 0.000 1.325 6 S CA 0.001 58.357 58.200 0.261 0.000 1.002 6 S CB 1.038 64.368 63.200 0.216 0.000 0.921 6 S HN 0.538 nan 8.310 nan 0.000 0.554 7 K N 0.268 120.849 120.400 0.302 0.000 2.458 7 K HA 0.311 4.631 4.320 0.000 0.000 0.194 7 K C -0.465 176.329 176.600 0.324 0.000 1.024 7 K CA 0.019 56.509 56.287 0.339 0.000 1.108 7 K CB -0.460 32.176 32.500 0.227 0.000 0.846 7 K HN 0.567 nan 8.250 nan 0.000 0.518 8 L N 1.706 123.088 121.223 0.266 0.000 2.438 8 L HA 0.457 4.797 4.340 0.000 0.000 0.270 8 L C -2.603 174.196 176.870 -0.118 0.000 0.972 8 L CA -2.569 52.281 54.840 0.016 0.000 0.831 8 L CB 2.167 44.241 42.059 0.026 0.000 1.273 8 L HN -0.065 nan 8.230 nan 0.000 0.405 9 P HA 0.216 nan 4.420 nan 0.000 0.274 9 P C -0.854 176.363 177.300 -0.139 0.000 1.264 9 P CA -0.334 62.464 63.100 -0.503 0.000 0.795 9 P CB 0.635 31.949 31.700 -0.643 0.000 1.064 10 S N -1.071 114.596 115.700 -0.055 0.000 2.568 10 S HA 0.239 4.709 4.470 0.000 0.000 0.302 10 S C -0.523 174.068 174.600 -0.015 0.000 1.082 10 S CA -0.779 57.416 58.200 -0.009 0.000 1.009 10 S CB 1.040 64.261 63.200 0.034 0.000 1.069 10 S HN 0.423 nan 8.310 nan 0.000 0.500 11 E N 0.686 120.882 120.200 -0.007 0.000 2.383 11 E HA 0.311 4.661 4.350 0.000 0.000 0.257 11 E C 0.879 177.479 176.600 0.000 0.000 1.079 11 E CA 0.624 57.021 56.400 -0.006 0.000 0.934 11 E CB -0.415 29.285 29.700 0.001 0.000 0.978 11 E HN 0.998 nan 8.360 nan 0.000 0.462 12 G N 4.171 112.968 108.800 -0.005 0.000 2.154 12 G HA2 -0.265 3.695 3.960 0.000 0.000 0.186 12 G HA3 -0.265 3.695 3.960 0.000 0.000 0.186 12 G C 0.030 174.934 174.900 0.007 0.000 1.000 12 G CA 0.036 45.136 45.100 0.000 0.000 0.664 12 G HN 0.597 nan 8.290 nan 0.000 0.513 13 E N 0.862 121.065 120.200 0.006 0.000 1.893 13 E HA 0.452 4.802 4.350 0.000 0.000 0.269 13 E C 0.385 176.999 176.600 0.023 0.000 1.129 13 E CA -0.850 55.566 56.400 0.028 0.000 0.904 13 E CB -0.026 29.700 29.700 0.043 0.000 1.077 13 E HN 0.289 nan 8.360 nan 0.000 0.407 14 I N 6.230 126.813 120.570 0.022 0.000 2.668 14 I HA 0.014 4.184 4.170 0.000 0.000 0.285 14 I C 0.276 176.413 176.117 0.034 0.000 1.168 14 I CA 0.776 62.083 61.300 0.011 0.000 1.424 14 I CB -0.042 37.961 38.000 0.005 0.000 1.377 14 I HN 0.470 nan 8.210 nan 0.000 0.560 15 L N 4.843 126.077 121.223 0.020 0.000 2.669 15 L HA 0.712 5.053 4.340 0.000 0.000 0.255 15 L C -1.370 175.490 176.870 -0.017 0.000 1.123 15 L CA -1.097 53.771 54.840 0.046 0.000 0.941 15 L CB 1.554 43.680 42.059 0.112 0.000 1.552 15 L HN 0.071 nan 8.230 nan 0.000 0.394 16 I N 1.482 122.040 120.570 -0.019 0.000 2.392 16 I HA 0.790 4.960 4.170 0.000 0.000 0.295 16 I C 0.025 176.076 176.117 -0.111 0.000 0.985 16 I CA -0.292 60.915 61.300 -0.155 0.000 1.221 16 I CB 1.389 39.162 38.000 -0.379 0.000 1.366 16 I HN 0.865 nan 8.210 nan 0.000 0.467 17 A N 3.872 126.603 122.820 -0.148 0.000 2.488 17 A HA 0.571 4.891 4.320 0.000 0.000 0.298 17 A C -0.460 177.048 177.584 -0.126 0.000 1.044 17 A CA -0.544 51.433 52.037 -0.101 0.000 0.693 17 A CB 1.657 20.618 19.000 -0.065 0.000 1.272 17 A HN 0.608 nan 8.150 nan 0.000 0.402 18 T N 1.833 116.329 114.554 -0.096 0.000 2.771 18 T HA 0.474 4.824 4.350 0.000 0.000 0.291 18 T C 0.070 174.726 174.700 -0.074 0.000 0.954 18 T CA -0.181 61.862 62.100 -0.093 0.000 1.045 18 T CB -0.057 68.771 68.868 -0.067 0.000 0.917 18 T HN 0.765 nan 8.240 nan 0.000 0.484 19 V N 7.440 127.301 119.914 -0.087 0.000 2.617 19 V HA 0.131 4.251 4.120 0.000 0.000 0.304 19 V C 1.102 177.155 176.094 -0.067 0.000 1.040 19 V CA 0.225 62.474 62.300 -0.085 0.000 1.149 19 V CB 0.611 32.375 31.823 -0.098 0.000 0.914 19 V HN 0.866 nan 8.190 nan 0.000 0.487 20 K N 2.804 123.166 120.400 -0.063 0.000 3.233 20 K HA 0.253 4.573 4.320 0.000 0.000 0.241 20 K C 0.377 176.913 176.600 -0.107 0.000 1.172 20 K CA 0.279 56.532 56.287 -0.056 0.000 1.272 20 K CB 0.017 32.506 32.500 -0.018 0.000 1.914 20 K HN 0.834 nan 8.250 nan 0.000 0.454 21 Q N 1.845 121.555 119.800 -0.150 0.000 2.314 21 Q HA 0.464 4.804 4.340 0.000 0.000 0.259 21 Q C -0.575 175.051 176.000 -0.623 0.000 0.951 21 Q CA -0.484 55.102 55.803 -0.363 0.000 0.909 21 Q CB 1.950 30.480 28.738 -0.346 0.000 1.236 21 Q HN -0.001 nan 8.270 nan 0.000 0.444 22 V N 5.277 124.825 119.914 -0.610 0.000 2.398 22 V HA 0.598 4.718 4.120 0.000 0.000 0.286 22 V C -1.412 174.326 176.094 -0.594 0.000 1.026 22 V CA -0.393 61.611 62.300 -0.492 0.000 0.868 22 V CB 0.348 32.062 31.823 -0.181 0.000 0.982 22 V HN 0.819 nan 8.190 nan 0.000 0.443 23 F N 3.254 123.075 119.950 -0.216 0.000 2.746 23 F HA 0.529 5.056 4.527 0.000 0.000 0.378 23 F C 1.078 176.518 175.800 -0.600 0.000 1.165 23 F CA -0.917 56.865 58.000 -0.363 0.000 1.089 23 F CB 1.091 39.790 39.000 -0.501 0.000 1.439 23 F HN 0.392 nan 8.300 nan 0.000 0.516 24 D N -0.711 119.510 120.400 -0.299 0.000 2.149 24 D HA -0.135 4.505 4.640 0.000 0.000 0.201 24 D C 1.285 177.281 176.300 -0.507 0.000 0.972 24 D CA 1.600 55.278 54.000 -0.536 0.000 0.835 24 D CB -0.245 40.455 40.800 -0.166 0.000 0.966 24 D HN 0.538 nan 8.370 nan 0.000 0.476 25 Y N -1.321 118.964 120.300 -0.024 0.000 2.466 25 Y HA 0.550 5.100 4.550 0.000 0.000 0.272 25 Y C 0.945 177.068 175.900 0.371 0.000 1.169 25 Y CA -0.080 58.145 58.100 0.207 0.000 1.285 25 Y CB 0.068 38.677 38.460 0.249 0.000 1.078 25 Y HN -0.064 nan 8.280 nan 0.000 0.523 26 G N -0.426 108.357 108.800 -0.028 0.000 2.368 26 G HA2 0.324 4.284 3.960 0.000 0.000 0.269 26 G HA3 0.324 4.284 3.960 0.000 0.000 0.269 26 G C -1.618 173.111 174.900 -0.284 0.000 1.291 26 G CA -0.413 44.590 45.100 -0.161 0.000 0.903 26 G HN 0.342 nan 8.290 nan 0.000 0.483 27 S N -0.899 114.441 115.700 -0.599 0.000 2.652 27 S HA 0.606 5.076 4.470 0.000 0.000 0.273 27 S C -1.421 172.979 174.600 -0.334 0.000 1.172 27 S CA -0.564 57.421 58.200 -0.357 0.000 1.009 27 S CB 0.321 63.380 63.200 -0.235 0.000 1.094 27 S HN 0.723 nan 8.310 nan 0.000 0.471 28 Y N 2.643 122.952 120.300 0.015 0.000 2.425 28 Y HA 0.528 5.078 4.550 0.000 0.000 0.331 28 Y C 0.666 176.559 175.900 -0.013 0.000 1.157 28 Y CA 0.050 58.218 58.100 0.113 0.000 1.372 28 Y CB 0.981 39.558 38.460 0.195 0.000 1.253 28 Y HN 0.454 nan 8.280 nan 0.000 0.536 29 V N 2.682 122.675 119.914 0.132 0.000 3.007 29 V HA 0.636 4.756 4.120 0.000 0.000 0.311 29 V C -1.102 175.022 176.094 0.050 0.000 1.120 29 V CA -0.757 61.564 62.300 0.035 0.000 0.980 29 V CB 2.529 34.326 31.823 -0.043 0.000 1.033 29 V HN 0.785 nan 8.190 nan 0.000 0.429 30 S N 5.704 121.416 115.700 0.020 0.000 2.438 30 S HA 0.613 5.084 4.470 0.000 0.000 0.316 30 S C -0.619 173.987 174.600 0.010 0.000 1.084 30 S CA -0.641 57.573 58.200 0.023 0.000 1.107 30 S CB 0.802 64.013 63.200 0.017 0.000 0.981 30 S HN 0.696 nan 8.310 nan 0.000 0.466 31 L N 3.638 124.876 121.223 0.026 0.000 2.600 31 L HA 0.151 4.491 4.340 0.000 0.000 0.278 31 L C 0.561 177.462 176.870 0.052 0.000 1.139 31 L CA -0.468 54.398 54.840 0.043 0.000 0.933 31 L CB -0.208 41.893 42.059 0.071 0.000 1.266 31 L HN 0.654 nan 8.230 nan 0.000 0.471 32 D N 1.431 121.849 120.400 0.029 0.000 2.263 32 D HA -0.147 4.493 4.640 0.000 0.000 0.208 32 D C 1.533 177.836 176.300 0.005 0.000 0.971 32 D CA 1.218 55.232 54.000 0.023 0.000 0.867 32 D CB 0.259 41.102 40.800 0.071 0.000 0.929 32 D HN 0.602 nan 8.370 nan 0.000 0.492 33 E N -1.039 119.200 120.200 0.064 0.000 2.481 33 E HA -0.052 4.299 4.350 0.000 0.000 0.195 33 E C 0.302 176.828 176.600 -0.123 0.000 1.047 33 E CA 0.225 56.625 56.400 -0.000 0.000 0.867 33 E CB 0.254 30.023 29.700 0.115 0.000 0.858 33 E HN 0.349 nan 8.360 nan 0.000 0.513 34 Y N -0.602 119.642 120.300 -0.093 0.000 2.698 34 Y HA 0.257 4.807 4.550 -0.000 0.000 0.261 34 Y C 1.181 177.016 175.900 -0.109 0.000 1.104 34 Y CA 0.141 58.194 58.100 -0.078 0.000 1.145 34 Y CB 1.260 39.714 38.460 -0.011 0.000 1.191 34 Y HN 0.100 nan 8.280 nan 0.000 0.564 35 G N 0.030 108.755 108.800 -0.125 0.000 2.812 35 G HA2 -0.150 3.810 3.960 0.000 0.000 0.219 35 G HA3 -0.150 3.810 3.960 0.000 0.000 0.219 35 G C 0.833 175.694 174.900 -0.065 0.000 1.275 35 G CA -0.161 44.844 45.100 -0.157 0.000 0.769 35 G HN 1.257 nan 8.290 nan 0.000 0.527 36 G N -0.414 108.391 108.800 0.008 0.000 2.414 36 G HA2 0.350 4.310 3.960 0.000 0.000 0.191 36 G HA3 0.350 4.310 3.960 0.000 0.000 0.191 36 G C 0.291 175.213 174.900 0.036 0.000 1.082 36 G CA 0.459 45.569 45.100 0.017 0.000 0.785 36 G HN 1.782 nan 8.290 nan 0.000 0.484 37 L N -2.174 119.082 121.223 0.055 0.000 2.777 37 L HA 0.926 5.266 4.340 0.000 0.000 0.195 37 L C 0.913 177.822 176.870 0.066 0.000 1.190 37 L CA -1.054 53.822 54.840 0.059 0.000 0.933 37 L CB 0.079 42.177 42.059 0.065 0.000 1.758 37 L HN 0.143 nan 8.230 nan 0.000 0.515 38 Q N 0.679 120.523 119.800 0.073 0.000 2.300 38 Q HA 0.519 4.859 4.340 0.000 0.000 0.280 38 Q C -0.953 175.119 176.000 0.120 0.000 1.033 38 Q CA 0.753 56.622 55.803 0.110 0.000 0.903 38 Q CB 0.675 29.473 28.738 0.100 0.000 1.195 38 Q HN 0.852 nan 8.270 nan 0.000 0.386 39 A N 4.362 127.295 122.820 0.188 0.000 2.555 39 A HA 0.640 4.960 4.320 0.000 0.000 0.297 39 A C -2.033 175.695 177.584 0.240 0.000 1.060 39 A CA -0.661 51.470 52.037 0.157 0.000 0.710 39 A CB 0.895 19.934 19.000 0.064 0.000 1.282 39 A HN 0.697 nan 8.150 nan 0.000 0.399 40 F N 1.966 121.902 119.950 -0.022 0.000 2.565 40 F HA 0.737 5.264 4.527 -0.000 0.000 0.313 40 F C -1.332 174.376 175.800 -0.153 0.000 1.091 40 F CA -1.221 56.670 58.000 -0.181 0.000 0.915 40 F CB 2.070 40.917 39.000 -0.256 0.000 1.208 40 F HN 0.507 nan 8.300 nan 0.000 0.453 41 L N 8.498 129.083 121.223 -1.062 0.000 2.337 41 L HA 0.631 4.971 4.340 0.000 0.000 0.269 41 L C -2.686 173.531 176.870 -1.087 0.000 1.018 41 L CA -2.362 51.998 54.840 -0.800 0.000 0.876 41 L CB 0.624 42.393 42.059 -0.483 0.000 1.236 41 L HN 0.326 nan 8.230 nan 0.000 0.436 42 P HA -0.084 nan 4.420 nan 0.000 0.268 42 P C 0.260 177.387 177.300 -0.288 0.000 1.208 42 P CA 0.138 63.030 63.100 -0.346 0.000 0.777 42 P CB 0.410 32.120 31.700 0.017 0.000 0.875 43 W N 1.762 122.784 121.300 -0.462 0.000 2.595 43 W HA -0.093 4.568 4.660 0.000 0.000 0.257 43 W C 1.022 176.954 176.519 -0.979 0.000 1.267 43 W CA 1.441 58.376 57.345 -0.685 0.000 1.300 43 W CB 0.039 29.050 29.460 -0.748 0.000 1.120 43 W HN 0.352 nan 8.180 nan 0.000 0.618 44 S N -0.670 114.532 115.700 -0.830 0.000 2.631 44 S HA 0.019 4.490 4.470 0.000 0.000 0.217 44 S C 0.542 174.919 174.600 -0.372 0.000 0.958 44 S CA 0.264 58.038 58.200 -0.710 0.000 0.920 44 S CB -0.051 62.909 63.200 -0.400 0.000 0.776 44 S HN 0.118 nan 8.310 nan 0.000 0.517 45 E N 0.981 120.951 120.200 -0.384 0.000 2.789 45 E HA 0.293 4.643 4.350 0.000 0.000 0.208 45 E C 0.554 176.946 176.600 -0.347 0.000 0.988 45 E CA -0.012 56.213 56.400 -0.291 0.000 1.092 45 E CB 0.857 30.418 29.700 -0.232 0.000 1.066 45 E HN 0.413 nan 8.360 nan 0.000 0.465 46 V N 0.071 119.711 119.914 -0.456 0.000 2.785 46 V HA 0.073 4.193 4.120 0.000 0.000 0.226 46 V C 1.681 177.562 176.094 -0.356 0.000 1.127 46 V CA 1.361 63.372 62.300 -0.481 0.000 1.193 46 V CB 0.011 31.368 31.823 -0.777 0.000 0.926 46 V HN 0.382 nan 8.190 nan 0.000 0.507 47 S N -2.799 112.685 115.700 -0.359 0.000 3.324 47 S HA 0.145 4.615 4.470 0.000 0.000 0.229 47 S C 1.120 175.607 174.600 -0.188 0.000 1.043 47 S CA 0.785 58.844 58.200 -0.235 0.000 1.107 47 S CB 0.598 63.674 63.200 -0.207 0.000 1.057 47 S HN 0.517 nan 8.310 nan 0.000 0.418 48 S N 0.557 116.127 115.700 -0.216 0.000 5.096 48 S HA 0.353 4.823 4.470 0.000 0.000 0.162 48 S C -1.092 173.461 174.600 -0.079 0.000 1.106 48 S CA -0.216 57.917 58.200 -0.111 0.000 1.330 48 S CB -0.262 62.898 63.200 -0.067 0.000 1.881 48 S HN 0.285 nan 8.310 nan 0.000 0.584 49 K N 1.261 121.605 120.400 -0.093 0.000 2.380 49 K HA 0.139 4.459 4.320 0.000 0.000 0.267 49 K C -0.855 175.837 176.600 0.152 0.000 0.990 49 K CA 0.118 56.439 56.287 0.057 0.000 0.946 49 K CB 0.108 32.655 32.500 0.077 0.000 0.937 49 K HN 0.525 nan 8.250 nan 0.000 0.491 50 W N 1.658 123.146 121.300 0.313 0.000 2.957 50 W HA 0.191 4.851 4.660 0.000 0.000 0.336 50 W C -0.647 176.151 176.519 0.464 0.000 1.087 50 W CA -1.042 56.690 57.345 0.644 0.000 1.235 50 W CB 0.639 30.320 29.460 0.369 0.000 1.399 50 W HN 0.268 nan 8.180 nan 0.000 0.480 51 V N 4.616 124.913 119.914 0.640 0.000 6.216 51 V HA -0.365 3.755 4.120 0.000 0.000 0.313 51 V C 1.072 177.258 176.094 0.154 0.000 0.538 51 V CA 1.502 63.889 62.300 0.146 0.000 0.645 51 V CB -1.603 30.330 31.823 0.182 0.000 0.287 51 V HN 0.669 nan 8.190 nan 0.000 0.833 52 K N 1.692 122.207 120.400 0.191 0.000 2.051 52 K HA 0.137 4.457 4.320 0.000 0.000 0.212 52 K C 1.234 177.875 176.600 0.067 0.000 1.032 52 K CA 2.316 58.730 56.287 0.213 0.000 0.982 52 K CB -0.057 32.678 32.500 0.391 0.000 1.002 52 K HN 0.669 nan 8.250 nan 0.000 0.452 53 N N -2.566 116.155 118.700 0.036 0.000 3.132 53 N HA 0.300 5.040 4.740 0.000 0.000 0.292 53 N C 0.655 176.147 175.510 -0.030 0.000 0.904 53 N CA 0.390 53.442 53.050 0.004 0.000 1.334 53 N CB 1.162 39.670 38.487 0.036 0.000 1.159 53 N HN 0.289 nan 8.380 nan 0.000 1.241 54 I N -1.245 119.330 120.570 0.009 0.000 4.342 54 I HA 0.147 4.317 4.170 0.000 0.000 0.284 54 I C -0.793 175.345 176.117 0.035 0.000 1.092 54 I CA -0.014 61.284 61.300 -0.002 0.000 1.372 54 I CB 0.544 38.550 38.000 0.010 0.000 1.929 54 I HN -0.105 nan 8.210 nan 0.000 0.448 55 R N 2.040 122.563 120.500 0.038 0.000 4.792 55 R HA 0.025 4.365 4.340 0.000 0.000 0.205 55 R C 0.645 176.981 176.300 0.060 0.000 1.875 55 R CA 0.146 56.267 56.100 0.034 0.000 1.588 55 R CB -0.355 29.957 30.300 0.019 0.000 1.401 55 R HN 0.410 nan 8.270 nan 0.000 0.834 56 D N 0.087 120.559 120.400 0.119 0.000 2.074 56 D HA -0.147 4.493 4.640 0.000 0.000 0.221 56 D C 1.432 177.753 176.300 0.035 0.000 0.972 56 D CA 1.952 56.035 54.000 0.138 0.000 0.901 56 D CB 0.370 41.365 40.800 0.327 0.000 1.047 56 D HN 0.188 nan 8.370 nan 0.000 0.453 57 V N -2.021 117.886 119.914 -0.013 0.000 3.398 57 V HA 0.364 4.484 4.120 0.000 0.000 0.298 57 V C -0.257 175.793 176.094 -0.073 0.000 1.496 57 V CA -0.538 61.723 62.300 -0.065 0.000 1.044 57 V CB 0.669 32.419 31.823 -0.122 0.000 0.880 57 V HN 0.009 nan 8.190 nan 0.000 0.443 58 L N 1.364 122.558 121.223 -0.048 0.000 2.334 58 L HA 0.833 5.173 4.340 0.000 0.000 0.276 58 L C -0.059 176.783 176.870 -0.048 0.000 1.014 58 L CA -0.074 54.728 54.840 -0.063 0.000 0.815 58 L CB 1.551 43.566 42.059 -0.073 0.000 1.268 58 L HN 0.129 nan 8.230 nan 0.000 0.428 59 K N 0.718 121.082 120.400 -0.059 0.000 2.466 59 K HA 0.284 4.604 4.320 0.000 0.000 0.260 59 K C -0.790 175.776 176.600 -0.057 0.000 1.011 59 K CA -0.793 55.465 56.287 -0.050 0.000 0.871 59 K CB 2.335 34.812 32.500 -0.038 0.000 1.404 59 K HN 0.624 nan 8.250 nan 0.000 0.450 60 E N 1.425 121.597 120.200 -0.048 0.000 2.406 60 E HA -0.063 4.287 4.350 0.000 0.000 0.258 60 E C -0.813 175.765 176.600 -0.037 0.000 1.043 60 E CA 0.604 56.978 56.400 -0.044 0.000 0.929 60 E CB -0.406 29.275 29.700 -0.032 0.000 0.969 60 E HN 0.557 nan 8.360 nan 0.000 0.462 61 N N 2.782 121.458 118.700 -0.040 0.000 2.756 61 N HA -0.183 4.557 4.740 0.000 0.000 0.248 61 N C -1.092 174.394 175.510 -0.041 0.000 1.062 61 N CA 0.051 53.081 53.050 -0.034 0.000 0.696 61 N CB -0.318 38.157 38.487 -0.019 0.000 0.946 61 N HN 0.357 nan 8.380 nan 0.000 0.548 62 R N 1.620 122.085 120.500 -0.059 0.000 2.476 62 R HA 0.340 4.680 4.340 0.000 0.000 0.305 62 R C -0.662 175.576 176.300 -0.104 0.000 0.965 62 R CA -0.597 55.460 56.100 -0.071 0.000 0.867 62 R CB 1.026 31.285 30.300 -0.068 0.000 1.176 62 R HN 0.157 nan 8.270 nan 0.000 0.447 63 K N 2.261 122.582 120.400 -0.131 0.000 2.270 63 K HA 0.391 4.712 4.320 0.000 0.000 0.276 63 K C 0.131 176.599 176.600 -0.219 0.000 1.023 63 K CA -0.477 55.688 56.287 -0.202 0.000 0.955 63 K CB 1.144 33.464 32.500 -0.300 0.000 0.975 63 K HN 0.427 nan 8.250 nan 0.000 0.471 64 V N -0.520 119.259 119.914 -0.225 0.000 3.159 64 V HA 0.512 4.632 4.120 0.000 0.000 0.308 64 V C -0.950 175.015 176.094 -0.214 0.000 1.190 64 V CA -1.293 60.883 62.300 -0.206 0.000 1.037 64 V CB 1.644 33.366 31.823 -0.168 0.000 1.060 64 V HN 0.651 nan 8.190 nan 0.000 0.437 65 I N 3.671 124.130 120.570 -0.185 0.000 2.291 65 I HA 0.625 4.795 4.170 0.000 0.000 0.290 65 I C 0.144 176.186 176.117 -0.125 0.000 1.050 65 I CA 0.044 61.251 61.300 -0.156 0.000 1.245 65 I CB 0.732 38.654 38.000 -0.131 0.000 1.405 65 I HN 0.859 nan 8.210 nan 0.000 0.478 66 V N 4.482 124.328 119.914 -0.113 0.000 3.345 66 V HA 0.707 4.827 4.120 0.000 0.000 0.308 66 V C -0.544 175.506 176.094 -0.074 0.000 1.168 66 V CA -0.850 61.388 62.300 -0.103 0.000 1.024 66 V CB 1.671 33.428 31.823 -0.110 0.000 1.211 66 V HN 0.785 nan 8.190 nan 0.000 0.461 67 K N 0.781 121.138 120.400 -0.072 0.000 2.619 67 K HA 0.478 4.798 4.320 0.000 0.000 0.251 67 K C -1.332 175.238 176.600 -0.050 0.000 0.987 67 K CA -0.590 55.667 56.287 -0.050 0.000 0.844 67 K CB 2.164 34.637 32.500 -0.045 0.000 1.237 67 K HN 1.038 nan 8.250 nan 0.000 0.447 68 V N 7.417 127.305 119.914 -0.043 0.000 2.557 68 V HA 0.065 4.185 4.120 0.000 0.000 0.301 68 V C 0.819 176.897 176.094 -0.027 0.000 1.026 68 V CA 0.595 62.871 62.300 -0.040 0.000 1.137 68 V CB 0.034 31.825 31.823 -0.052 0.000 0.917 68 V HN 0.785 nan 8.190 nan 0.000 0.484 69 I N 3.127 123.685 120.570 -0.020 0.000 4.181 69 I HA 0.524 4.695 4.170 0.000 0.000 0.331 69 I C 0.795 176.914 176.117 0.003 0.000 1.312 69 I CA -0.070 61.224 61.300 -0.010 0.000 1.146 69 I CB 0.110 38.104 38.000 -0.011 0.000 1.074 69 I HN 0.632 nan 8.210 nan 0.000 0.402 70 R N 1.854 122.358 120.500 0.006 0.000 2.563 70 R HA 0.503 4.843 4.340 0.000 0.000 0.262 70 R C -1.828 174.478 176.300 0.011 0.000 1.128 70 R CA -0.474 55.635 56.100 0.015 0.000 0.969 70 R CB 2.461 32.779 30.300 0.030 0.000 1.251 70 R HN 0.055 nan 8.270 nan 0.000 0.442 71 V N 0.699 120.616 119.914 0.005 0.000 2.327 71 V HA 0.409 4.529 4.120 0.000 0.000 0.272 71 V C -0.827 175.271 176.094 0.008 0.000 1.019 71 V CA -0.993 61.306 62.300 -0.001 0.000 0.814 71 V CB 1.339 33.149 31.823 -0.021 0.000 1.040 71 V HN 0.618 nan 8.190 nan 0.000 0.440 72 D N 3.614 124.024 120.400 0.017 0.000 2.498 72 D HA 0.122 4.762 4.640 0.000 0.000 0.229 72 D C 1.278 177.588 176.300 0.016 0.000 1.188 72 D CA 0.251 54.262 54.000 0.018 0.000 1.028 72 D CB 0.755 41.569 40.800 0.024 0.000 1.087 72 D HN 0.568 nan 8.370 nan 0.000 0.510 73 R N 1.940 122.448 120.500 0.013 0.000 2.285 73 R HA -0.075 4.265 4.340 0.000 0.000 0.213 73 R C 1.525 177.835 176.300 0.017 0.000 1.068 73 R CA 0.527 56.636 56.100 0.015 0.000 1.004 73 R CB 0.200 30.509 30.300 0.014 0.000 0.873 73 R HN 0.269 nan 8.270 nan 0.000 0.467 74 R N 0.254 120.764 120.500 0.016 0.000 2.094 74 R HA -0.178 4.162 4.340 0.000 0.000 0.239 74 R C 1.824 178.134 176.300 0.017 0.000 1.137 74 R CA 2.289 58.398 56.100 0.015 0.000 0.943 74 R CB 0.010 30.318 30.300 0.013 0.000 0.850 74 R HN 0.163 nan 8.270 nan 0.000 0.433 75 K N -3.197 117.214 120.400 0.019 0.000 2.367 75 K HA 0.196 4.516 4.320 0.000 0.000 0.198 75 K C 0.842 177.457 176.600 0.026 0.000 1.132 75 K CA 0.654 56.953 56.287 0.021 0.000 0.941 75 K CB 1.463 33.974 32.500 0.019 0.000 1.052 75 K HN 0.362 nan 8.250 nan 0.000 0.507 76 G N 1.303 110.120 108.800 0.027 0.000 2.321 76 G HA2 -0.142 3.818 3.960 0.000 0.000 0.174 76 G HA3 -0.142 3.818 3.960 0.000 0.000 0.174 76 G C -0.092 174.829 174.900 0.035 0.000 1.008 76 G CA -0.538 44.581 45.100 0.030 0.000 0.739 76 G HN 0.121 nan 8.290 nan 0.000 0.502 77 T N 1.042 115.620 114.554 0.040 0.000 2.930 77 T HA 0.486 4.836 4.350 0.000 0.000 0.306 77 T C 0.074 174.802 174.700 0.047 0.000 1.045 77 T CA 0.307 62.442 62.100 0.058 0.000 1.134 77 T CB 2.340 71.243 68.868 0.058 0.000 0.961 77 T HN 0.561 nan 8.240 nan 0.000 0.545 78 V N 3.600 123.554 119.914 0.066 0.000 2.623 78 V HA 0.355 4.475 4.120 0.000 0.000 0.304 78 V C -0.950 175.188 176.094 0.073 0.000 1.054 78 V CA -1.062 61.261 62.300 0.038 0.000 0.882 78 V CB 2.273 34.091 31.823 -0.008 0.000 1.002 78 V HN 0.844 nan 8.190 nan 0.000 0.424 79 D N 2.973 123.407 120.400 0.057 0.000 2.198 79 D HA 0.752 5.392 4.640 0.000 0.000 0.247 79 D C -0.012 176.289 176.300 0.003 0.000 1.010 79 D CA -0.160 53.884 54.000 0.072 0.000 0.880 79 D CB 2.561 43.418 40.800 0.095 0.000 1.209 79 D HN 0.516 nan 8.370 nan 0.000 0.451 80 V N -1.920 117.969 119.914 -0.042 0.000 3.084 80 V HA 0.963 5.083 4.120 0.000 0.000 0.311 80 V C -0.605 175.416 176.094 -0.120 0.000 1.311 80 V CA -0.841 61.410 62.300 -0.081 0.000 1.062 80 V CB 1.625 33.389 31.823 -0.098 0.000 1.113 80 V HN 0.785 nan 8.190 nan 0.000 0.468 81 S N -0.923 114.699 115.700 -0.130 0.000 2.578 81 S HA 0.572 5.042 4.470 0.000 0.000 0.272 81 S C -0.557 173.953 174.600 -0.150 0.000 1.145 81 S CA -0.520 57.587 58.200 -0.155 0.000 0.835 81 S CB 1.292 64.418 63.200 -0.125 0.000 1.104 81 S HN 0.959 nan 8.310 nan 0.000 0.458 82 L N 0.828 121.946 121.223 -0.175 0.000 2.766 82 L HA 0.348 4.688 4.340 0.000 0.000 0.242 82 L C 2.016 178.803 176.870 -0.139 0.000 1.136 82 L CA -0.142 54.603 54.840 -0.158 0.000 0.933 82 L CB -0.201 41.747 42.059 -0.185 0.000 1.241 82 L HN 0.699 nan 8.230 nan 0.000 0.522 83 K N 0.823 121.139 120.400 -0.139 0.000 2.005 83 K HA -0.085 4.235 4.320 0.000 0.000 0.206 83 K C 1.799 178.350 176.600 -0.082 0.000 1.044 83 K CA 1.068 57.286 56.287 -0.114 0.000 0.942 83 K CB 0.139 32.569 32.500 -0.117 0.000 0.727 83 K HN -0.040 nan 8.250 nan 0.000 0.439 84 K N 0.909 121.265 120.400 -0.074 0.000 2.360 84 K HA -0.015 4.305 4.320 0.000 0.000 0.201 84 K C 0.167 176.737 176.600 -0.050 0.000 1.046 84 K CA 0.287 56.542 56.287 -0.053 0.000 0.945 84 K CB -0.052 32.421 32.500 -0.045 0.000 0.750 84 K HN -0.101 nan 8.250 nan 0.000 0.464 85 V N 3.096 122.973 119.914 -0.062 0.000 2.434 85 V HA -0.066 4.054 4.120 0.000 0.000 0.281 85 V C 0.253 176.319 176.094 -0.048 0.000 1.005 85 V CA 0.322 62.588 62.300 -0.057 0.000 1.089 85 V CB -0.168 31.611 31.823 -0.072 0.000 0.978 85 V HN 0.261 nan 8.190 nan 0.000 0.474 86 T N 4.370 118.903 114.554 -0.035 0.000 2.898 86 T HA 0.062 4.412 4.350 0.000 0.000 0.301 86 T C 0.917 175.600 174.700 -0.028 0.000 1.049 86 T CA -0.394 61.689 62.100 -0.028 0.000 1.095 86 T CB 0.602 69.458 68.868 -0.019 0.000 0.976 86 T HN 0.686 nan 8.240 nan 0.000 0.539 87 D N 0.901 121.286 120.400 -0.026 0.000 2.371 87 D HA -0.024 4.616 4.640 0.000 0.000 0.221 87 D C 1.462 177.752 176.300 -0.017 0.000 0.986 87 D CA 0.670 54.656 54.000 -0.024 0.000 0.899 87 D CB -0.039 40.747 40.800 -0.023 0.000 0.902 87 D HN 0.723 nan 8.370 nan 0.000 0.530 88 D N -0.825 119.567 120.400 -0.012 0.000 2.423 88 D HA -0.015 4.625 4.640 0.000 0.000 0.212 88 D C 1.355 177.653 176.300 -0.003 0.000 1.060 88 D CA 0.212 54.209 54.000 -0.006 0.000 0.872 88 D CB -0.373 40.425 40.800 -0.003 0.000 1.012 88 D HN 0.059 nan 8.370 nan 0.000 0.503 89 E N 0.088 120.283 120.200 -0.008 0.000 2.371 89 E HA 0.018 4.368 4.350 0.000 0.000 0.194 89 E C 1.923 178.518 176.600 -0.007 0.000 1.012 89 E CA 0.071 56.469 56.400 -0.004 0.000 0.860 89 E CB 0.157 29.852 29.700 -0.008 0.000 0.811 89 E HN 0.233 nan 8.360 nan 0.000 0.502 90 R N 1.433 121.923 120.500 -0.016 0.000 2.093 90 R HA -0.024 4.316 4.340 0.000 0.000 0.224 90 R C 1.993 178.289 176.300 -0.007 0.000 1.101 90 R CA 0.899 56.985 56.100 -0.022 0.000 0.979 90 R CB 0.152 30.430 30.300 -0.037 0.000 0.877 90 R HN 0.009 nan 8.270 nan 0.000 0.441 91 R N 0.391 120.890 120.500 -0.001 0.000 2.090 91 R HA -0.069 4.271 4.340 0.000 0.000 0.228 91 R C 2.290 178.603 176.300 0.021 0.000 1.110 91 R CA 1.380 57.486 56.100 0.010 0.000 0.973 91 R CB -0.225 30.079 30.300 0.007 0.000 0.869 91 R HN 0.185 nan 8.270 nan 0.000 0.440 92 K N 1.456 121.867 120.400 0.017 0.000 2.097 92 K HA -0.145 4.175 4.320 0.000 0.000 0.205 92 K C 1.790 178.412 176.600 0.037 0.000 1.050 92 K CA 1.337 57.638 56.287 0.023 0.000 0.938 92 K CB 0.166 32.676 32.500 0.016 0.000 0.718 92 K HN -0.173 nan 8.250 nan 0.000 0.442 93 K N 0.362 120.785 120.400 0.038 0.000 2.404 93 K HA 0.066 4.386 4.320 0.000 0.000 0.194 93 K C 1.112 177.766 176.600 0.091 0.000 1.023 93 K CA 0.325 56.648 56.287 0.061 0.000 1.094 93 K CB 0.043 32.567 32.500 0.040 0.000 0.841 93 K HN 0.218 nan 8.250 nan 0.000 0.523 94 N N -0.489 118.254 118.700 0.072 0.000 2.132 94 N HA -0.004 4.736 4.740 0.000 0.000 0.187 94 N C 1.203 176.806 175.510 0.156 0.000 1.038 94 N CA 1.040 54.146 53.050 0.093 0.000 0.846 94 N CB 0.086 38.603 38.487 0.050 0.000 1.012 94 N HN 0.095 nan 8.380 nan 0.000 0.429 95 L N 0.266 121.553 121.223 0.106 0.000 2.291 95 L HA -0.032 4.308 4.340 0.000 0.000 0.214 95 L C 2.268 179.193 176.870 0.092 0.000 1.120 95 L CA 0.622 55.517 54.840 0.093 0.000 0.799 95 L CB -0.301 41.792 42.059 0.055 0.000 0.925 95 L HN 0.403 nan 8.230 nan 0.000 0.446 96 Q N -0.233 119.630 119.800 0.105 0.000 2.436 96 Q HA -0.212 4.128 4.340 0.000 0.000 0.209 96 Q C 2.028 178.116 176.000 0.146 0.000 0.965 96 Q CA 0.929 56.789 55.803 0.094 0.000 0.910 96 Q CB -0.013 28.776 28.738 0.084 0.000 0.980 96 Q HN 0.665 nan 8.270 nan 0.000 0.491 97 W N 0.875 122.178 121.300 0.005 0.000 2.523 97 W HA -0.056 4.604 4.660 -0.000 0.000 0.278 97 W C 0.760 177.285 176.519 0.011 0.000 1.236 97 W CA 0.718 58.067 57.345 0.007 0.000 1.306 97 W CB 0.235 29.696 29.460 0.001 0.000 1.101 97 W HN 0.013 nan 8.180 nan 0.000 0.577 98 K N 0.746 121.077 120.400 -0.114 0.000 2.228 98 K HA -0.085 4.235 4.320 0.000 0.000 0.202 98 K C 1.954 178.444 176.600 -0.183 0.000 1.051 98 K CA 1.213 57.371 56.287 -0.214 0.000 0.960 98 K CB -0.014 32.468 32.500 -0.031 0.000 0.743 98 K HN 0.072 nan 8.250 nan 0.000 0.458 99 K N 0.851 121.187 120.400 -0.106 0.000 2.007 99 K HA -0.094 4.226 4.320 0.000 0.000 0.206 99 K C 2.063 178.591 176.600 -0.120 0.000 1.047 99 K CA 1.031 57.270 56.287 -0.080 0.000 0.937 99 K CB -0.228 32.251 32.500 -0.036 0.000 0.718 99 K HN -0.009 nan 8.250 nan 0.000 0.438 100 I N 1.845 122.336 120.570 -0.132 0.000 2.454 100 I HA -0.234 3.936 4.170 0.000 0.000 0.254 100 I C 2.114 178.099 176.117 -0.220 0.000 1.156 100 I CA 1.428 62.658 61.300 -0.117 0.000 1.433 100 I CB -0.173 37.802 38.000 -0.041 0.000 1.082 100 I HN 0.173 nan 8.210 nan 0.000 0.432 101 Q N 0.641 120.188 119.800 -0.422 0.000 2.045 101 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 101 Q C 2.427 178.277 176.000 -0.250 0.000 0.991 101 Q CA 2.024 57.552 55.803 -0.458 0.000 0.851 101 Q CB -0.380 28.019 28.738 -0.566 0.000 0.911 101 Q HN 0.577 nan 8.270 nan 0.000 0.418 102 R N 0.237 120.618 120.500 -0.198 0.000 2.081 102 R HA -0.091 4.249 4.340 0.000 0.000 0.235 102 R C 2.467 178.646 176.300 -0.201 0.000 1.131 102 R CA 0.899 56.893 56.100 -0.176 0.000 0.960 102 R CB -0.533 29.730 30.300 -0.062 0.000 0.856 102 R HN 0.231 nan 8.270 nan 0.000 0.436 103 L N 1.090 122.209 121.223 -0.173 0.000 2.083 103 L HA -0.174 4.166 4.340 0.000 0.000 0.209 103 L C 1.616 178.345 176.870 -0.235 0.000 1.083 103 L CA 1.501 56.203 54.840 -0.231 0.000 0.752 103 L CB -0.170 41.744 42.059 -0.241 0.000 0.899 103 L HN 0.090 nan 8.230 nan 0.000 0.433 104 D N -0.691 119.678 120.400 -0.051 0.000 2.363 104 D HA -0.104 4.536 4.640 0.000 0.000 0.226 104 D C 1.739 178.048 176.300 0.015 0.000 1.020 104 D CA 0.750 54.848 54.000 0.162 0.000 0.892 104 D CB 0.285 41.213 40.800 0.213 0.000 0.900 104 D HN 0.290 nan 8.370 nan 0.000 0.531 105 K N -1.008 119.327 120.400 -0.108 0.000 2.350 105 K HA 0.219 4.539 4.320 0.000 0.000 0.196 105 K C 1.905 178.403 176.600 -0.171 0.000 1.084 105 K CA -0.023 56.181 56.287 -0.139 0.000 0.967 105 K CB 0.706 33.086 32.500 -0.200 0.000 0.950 105 K HN 0.091 nan 8.250 nan 0.000 0.512 106 I N 1.591 122.030 120.570 -0.220 0.000 2.113 106 I HA -0.286 3.884 4.170 0.000 0.000 0.238 106 I C 2.105 178.130 176.117 -0.153 0.000 1.070 106 I CA 1.464 62.643 61.300 -0.202 0.000 1.332 106 I CB -0.288 37.587 38.000 -0.209 0.000 1.044 106 I HN 0.072 nan 8.210 nan 0.000 0.402 107 L N 0.187 121.294 121.223 -0.193 0.000 2.131 107 L HA -0.201 4.139 4.340 0.000 0.000 0.210 107 L C 2.459 179.305 176.870 -0.040 0.000 1.092 107 L CA 1.349 56.089 54.840 -0.168 0.000 0.759 107 L CB -0.601 41.234 42.059 -0.373 0.000 0.903 107 L HN 0.334 nan 8.230 nan 0.000 0.435 108 E N 0.198 120.398 120.200 -0.000 0.000 2.285 108 E HA -0.196 4.154 4.350 0.000 0.000 0.194 108 E C 2.005 178.608 176.600 0.005 0.000 0.997 108 E CA 0.482 56.909 56.400 0.044 0.000 0.845 108 E CB 0.260 29.996 29.700 0.059 0.000 0.782 108 E HN 0.303 nan 8.360 nan 0.000 0.491 109 L N -0.579 120.626 121.223 -0.031 0.000 2.286 109 L HA 0.089 4.429 4.340 0.000 0.000 0.203 109 L C 2.014 178.865 176.870 -0.031 0.000 1.068 109 L CA 0.829 55.649 54.840 -0.033 0.000 0.811 109 L CB -0.220 41.807 42.059 -0.054 0.000 0.989 109 L HN 0.016 nan 8.230 nan 0.000 0.467 110 V N -0.016 119.871 119.914 -0.044 0.000 2.913 110 V HA -0.145 3.975 4.120 0.000 0.000 0.260 110 V C 2.478 178.557 176.094 -0.025 0.000 1.098 110 V CA 1.606 63.883 62.300 -0.038 0.000 1.121 110 V CB -0.434 31.358 31.823 -0.050 0.000 0.714 110 V HN 0.801 nan 8.190 nan 0.000 0.487 111 S N -0.832 114.860 115.700 -0.013 0.000 2.481 111 S HA -0.143 4.327 4.470 0.000 0.000 0.231 111 S C 1.546 176.147 174.600 0.003 0.000 0.996 111 S CA 0.824 59.028 58.200 0.007 0.000 0.942 111 S CB -0.325 62.897 63.200 0.036 0.000 0.768 111 S HN 0.761 nan 8.310 nan 0.000 0.520 112 Q N -0.037 119.761 119.800 -0.004 0.000 2.282 112 Q HA 0.271 4.611 4.340 0.000 0.000 0.205 112 Q C 0.990 176.980 176.000 -0.016 0.000 0.915 112 Q CA 0.098 55.897 55.803 -0.006 0.000 0.949 112 Q CB 0.158 28.893 28.738 -0.005 0.000 1.035 112 Q HN 0.313 nan 8.270 nan 0.000 0.484 113 K N -0.779 119.607 120.400 -0.023 0.000 2.335 113 K HA 0.149 4.469 4.320 0.000 0.000 0.195 113 K C 0.131 176.704 176.600 -0.045 0.000 1.058 113 K CA 0.557 56.824 56.287 -0.033 0.000 0.988 113 K CB 0.793 33.270 32.500 -0.038 0.000 0.880 113 K HN -0.018 nan 8.250 nan 0.000 0.513 114 L N -0.268 120.928 121.223 -0.046 0.000 2.230 114 L HA 0.418 4.758 4.340 0.000 0.000 0.255 114 L C -0.328 176.521 176.870 -0.036 0.000 1.039 114 L CA -0.682 54.121 54.840 -0.062 0.000 0.846 114 L CB 1.188 43.186 42.059 -0.101 0.000 1.419 114 L HN -0.177 nan 8.230 nan 0.000 0.435 115 K N 1.597 121.974 120.400 -0.038 0.000 2.518 115 K HA 0.523 4.843 4.320 0.000 0.000 0.244 115 K C -1.160 175.445 176.600 0.008 0.000 1.232 115 K CA 0.014 56.293 56.287 -0.012 0.000 1.189 115 K CB -0.110 32.382 32.500 -0.014 0.000 1.737 115 K HN 0.303 nan 8.250 nan 0.000 0.333 116 L N 0.734 121.969 121.223 0.021 0.000 2.408 116 L HA 0.303 4.643 4.340 0.000 0.000 0.268 116 L C 0.431 177.337 176.870 0.059 0.000 0.986 116 L CA -0.957 53.913 54.840 0.050 0.000 0.820 116 L CB 2.012 44.112 42.059 0.068 0.000 1.303 116 L HN 0.275 nan 8.230 nan 0.000 0.411 117 S N -0.190 115.552 115.700 0.070 0.000 2.596 117 S HA 0.059 4.529 4.470 0.000 0.000 0.260 117 S C 0.802 175.472 174.600 0.116 0.000 1.336 117 S CA -0.280 57.969 58.200 0.082 0.000 0.993 117 S CB 1.294 64.539 63.200 0.074 0.000 0.923 117 S HN 0.832 nan 8.310 nan 0.000 0.567 118 E N 0.301 120.597 120.200 0.160 0.000 2.158 118 E HA -0.128 4.222 4.350 0.000 0.000 0.191 118 E C 1.820 178.628 176.600 0.345 0.000 0.982 118 E CA 0.496 57.064 56.400 0.280 0.000 0.823 118 E CB -0.066 29.818 29.700 0.307 0.000 0.766 118 E HN 0.588 nan 8.360 nan 0.000 0.468 119 K N 1.207 121.686 120.400 0.131 0.000 2.097 119 K HA -0.194 4.126 4.320 0.000 0.000 0.206 119 K C 1.567 178.132 176.600 -0.057 0.000 1.049 119 K CA 1.639 57.757 56.287 -0.281 0.000 0.933 119 K CB -0.233 32.102 32.500 -0.276 0.000 0.717 119 K HN 0.129 nan 8.250 nan 0.000 0.442 120 D N -0.226 120.212 120.400 0.063 0.000 2.234 120 D HA 0.013 4.653 4.640 0.000 0.000 0.205 120 D C 1.472 177.847 176.300 0.124 0.000 0.962 120 D CA 0.967 55.029 54.000 0.103 0.000 0.855 120 D CB 0.213 41.074 40.800 0.100 0.000 0.951 120 D HN 0.248 nan 8.370 nan 0.000 0.500 121 A N -0.732 122.168 122.820 0.134 0.000 1.970 121 A HA -0.033 4.287 4.320 0.000 0.000 0.216 121 A C 1.800 179.380 177.584 -0.007 0.000 1.170 121 A CA 0.504 52.582 52.037 0.069 0.000 0.645 121 A CB -0.961 18.069 19.000 0.050 0.000 0.816 121 A HN 0.295 nan 8.150 nan 0.000 0.447 122 W N -0.014 121.227 121.300 -0.098 0.000 2.678 122 W HA 0.148 4.808 4.660 -0.000 0.000 0.256 122 W C 2.055 178.457 176.519 -0.196 0.000 1.280 122 W CA 0.818 58.019 57.345 -0.240 0.000 1.345 122 W CB 0.058 29.312 29.460 -0.343 0.000 1.118 122 W HN 0.472 nan 8.180 nan 0.000 0.629 123 E N -0.331 120.007 120.200 0.230 0.000 2.216 123 E HA -0.153 4.197 4.350 0.000 0.000 0.192 123 E C 1.981 178.750 176.600 0.282 0.000 0.988 123 E CA 0.787 57.478 56.400 0.486 0.000 0.834 123 E CB 0.226 30.130 29.700 0.339 0.000 0.772 123 E HN 0.235 nan 8.360 nan 0.000 0.479 124 Q N -0.073 119.820 119.800 0.154 0.000 1.808 124 Q HA -0.039 4.301 4.340 0.000 0.000 0.286 124 Q C 2.307 178.338 176.000 0.051 0.000 0.955 124 Q CA 0.948 56.807 55.803 0.092 0.000 0.877 124 Q CB -0.450 28.337 28.738 0.081 0.000 0.917 124 Q HN 0.164 nan 8.270 nan 0.000 0.436 125 V N 1.653 121.551 119.914 -0.028 0.000 2.255 125 V HA -0.294 3.826 4.120 0.000 0.000 0.247 125 V C 2.379 178.408 176.094 -0.107 0.000 1.051 125 V CA 2.173 64.421 62.300 -0.086 0.000 1.018 125 V CB -1.381 30.339 31.823 -0.171 0.000 0.641 125 V HN 0.502 nan 8.190 nan 0.000 0.445 126 A N -0.322 122.373 122.820 -0.207 0.000 1.829 126 A HA -0.246 4.074 4.320 0.000 0.000 0.216 126 A C 2.034 179.628 177.584 0.017 0.000 1.207 126 A CA 2.088 53.995 52.037 -0.218 0.000 0.622 126 A CB -1.066 17.744 19.000 -0.316 0.000 0.846 126 A HN 0.606 nan 8.150 nan 0.000 0.447 127 W N -0.026 121.324 121.300 0.083 0.000 2.342 127 W HA -0.129 4.531 4.660 0.000 0.000 0.297 127 W C 2.161 178.698 176.519 0.030 0.000 1.213 127 W CA 1.967 59.354 57.345 0.071 0.000 1.251 127 W CB -0.594 28.907 29.460 0.069 0.000 1.136 127 W HN 0.298 nan 8.180 nan 0.000 0.526 128 K N -0.165 120.373 120.400 0.230 0.000 2.007 128 K HA -0.120 4.200 4.320 0.000 0.000 0.206 128 K C 1.833 178.482 176.600 0.081 0.000 1.047 128 K CA 0.788 57.148 56.287 0.122 0.000 0.937 128 K CB -1.331 31.213 32.500 0.075 0.000 0.718 128 K HN -0.057 nan 8.250 nan 0.000 0.438 129 L N 1.294 122.547 121.223 0.050 0.000 2.551 129 L HA -0.019 4.321 4.340 0.000 0.000 0.228 129 L C 1.604 178.498 176.870 0.040 0.000 1.153 129 L CA 1.347 56.203 54.840 0.026 0.000 0.851 129 L CB -0.372 41.678 42.059 -0.015 0.000 0.959 129 L HN 0.149 nan 8.230 nan 0.000 0.451 130 E N 0.468 120.714 120.200 0.077 0.000 2.150 130 E HA -0.027 4.323 4.350 0.000 0.000 0.193 130 E C 1.155 177.811 176.600 0.094 0.000 0.985 130 E CA 0.920 57.377 56.400 0.096 0.000 0.814 130 E CB -0.102 29.707 29.700 0.180 0.000 0.752 130 E HN 0.459 nan 8.360 nan 0.000 0.466 131 A N 0.488 123.364 122.820 0.093 0.000 3.056 131 A HA 0.275 4.595 4.320 0.000 0.000 0.274 131 A C 0.588 178.217 177.584 0.074 0.000 1.661 131 A CA -0.087 51.999 52.037 0.081 0.000 1.363 131 A CB -0.249 18.793 19.000 0.070 0.000 1.139 131 A HN 0.163 nan 8.150 nan 0.000 0.598 132 K N -0.209 120.244 120.400 0.088 0.000 2.850 132 K HA 0.437 4.757 4.320 0.000 0.000 0.262 132 K C -1.240 175.477 176.600 0.195 0.000 2.026 132 K CA -0.241 56.110 56.287 0.108 0.000 1.108 132 K CB 0.845 33.396 32.500 0.086 0.000 2.419 132 K HN 0.432 nan 8.250 nan 0.000 0.398 133 Y N -0.334 119.977 120.300 0.019 0.000 2.522 133 Y HA 0.345 4.895 4.550 0.000 0.000 0.326 133 Y C -0.439 175.470 175.900 0.016 0.000 1.198 133 Y CA 0.094 58.205 58.100 0.018 0.000 1.112 133 Y CB 1.472 39.940 38.460 0.013 0.000 1.342 133 Y HN 0.746 nan 8.280 nan 0.000 0.460 134 G N 3.609 111.916 108.800 -0.820 0.000 2.697 134 G HA2 -0.262 3.698 3.960 0.000 0.000 0.240 134 G HA3 -0.262 3.698 3.960 0.000 0.000 0.240 134 G C -1.196 173.561 174.900 -0.239 0.000 1.346 134 G CA -0.016 44.715 45.100 -0.614 0.000 0.887 134 G HN 0.796 nan 8.290 nan 0.000 0.569 135 D N 1.884 122.189 120.400 -0.159 0.000 2.417 135 D HA 0.403 5.044 4.640 0.000 0.000 0.250 135 D C -0.906 175.356 176.300 -0.063 0.000 1.166 135 D CA -0.762 53.188 54.000 -0.083 0.000 0.881 135 D CB 1.042 41.807 40.800 -0.059 0.000 1.164 135 D HN 0.116 nan 8.370 nan 0.000 0.467 136 P HA -0.152 nan 4.420 nan 0.000 0.218 136 P C 1.410 178.672 177.300 -0.063 0.000 1.148 136 P CA 0.440 63.508 63.100 -0.053 0.000 0.822 136 P CB 0.196 31.854 31.700 -0.069 0.000 0.784 137 I N -0.793 119.737 120.570 -0.068 0.000 2.315 137 I HA -0.166 4.004 4.170 0.000 0.000 0.248 137 I C 1.498 177.594 176.117 -0.034 0.000 1.117 137 I CA 1.933 63.196 61.300 -0.061 0.000 1.404 137 I CB -1.154 36.810 38.000 -0.061 0.000 1.071 137 I HN -0.136 nan 8.210 nan 0.000 0.419 138 T N 0.748 115.284 114.554 -0.030 0.000 3.007 138 T HA 0.022 4.372 4.350 0.000 0.000 0.270 138 T C 1.763 176.462 174.700 -0.003 0.000 1.107 138 T CA 1.088 63.179 62.100 -0.014 0.000 1.118 138 T CB -0.397 68.460 68.868 -0.019 0.000 0.889 138 T HN 0.497 nan 8.240 nan 0.000 0.506 139 A N 0.559 123.373 122.820 -0.009 0.000 2.095 139 A HA 0.314 4.634 4.320 0.000 0.000 0.212 139 A C 2.091 179.671 177.584 -0.005 0.000 1.162 139 A CA 0.171 52.210 52.037 0.004 0.000 0.753 139 A CB -0.329 18.676 19.000 0.008 0.000 0.840 139 A HN 0.497 nan 8.150 nan 0.000 0.468 140 I N -0.328 120.230 120.570 -0.021 0.000 2.406 140 I HA -0.163 4.007 4.170 0.000 0.000 0.249 140 I C 2.124 178.236 176.117 -0.009 0.000 1.122 140 I CA 1.033 62.319 61.300 -0.023 0.000 1.431 140 I CB -0.325 37.648 38.000 -0.045 0.000 1.087 140 I HN 0.369 nan 8.210 nan 0.000 0.424 141 E N 1.013 121.211 120.200 -0.004 0.000 2.204 141 E HA -0.232 4.118 4.350 0.000 0.000 0.194 141 E C 1.963 178.567 176.600 0.007 0.000 0.989 141 E CA 0.769 57.170 56.400 0.003 0.000 0.824 141 E CB -0.014 29.689 29.700 0.004 0.000 0.756 141 E HN 0.363 nan 8.360 nan 0.000 0.477 142 K N 0.530 120.936 120.400 0.009 0.000 2.418 142 K HA 0.071 4.391 4.320 0.000 0.000 0.195 142 K C 1.409 178.015 176.600 0.011 0.000 1.035 142 K CA 0.611 56.907 56.287 0.015 0.000 1.003 142 K CB 0.272 32.786 32.500 0.023 0.000 0.793 142 K HN 0.025 nan 8.250 nan 0.000 0.494 143 A N 0.522 123.345 122.820 0.006 0.000 2.387 143 A HA 0.121 4.441 4.320 0.000 0.000 0.234 143 A C 1.385 178.971 177.584 0.003 0.000 1.253 143 A CA 0.196 52.236 52.037 0.004 0.000 0.894 143 A CB 0.142 19.142 19.000 0.000 0.000 0.963 143 A HN 0.202 nan 8.150 nan 0.000 0.508 144 V N -3.652 116.264 119.914 0.004 0.000 3.307 144 V HA 0.238 4.358 4.120 0.000 0.000 0.244 144 V C 1.799 177.896 176.094 0.004 0.000 1.196 144 V CA 1.399 63.701 62.300 0.003 0.000 1.132 144 V CB -0.213 31.612 31.823 0.003 0.000 0.875 144 V HN 0.191 nan 8.190 nan 0.000 0.468 145 K N 1.329 121.732 120.400 0.006 0.000 2.262 145 K HA 0.161 4.481 4.320 0.000 0.000 0.200 145 K C 1.636 178.240 176.600 0.008 0.000 1.049 145 K CA 1.363 57.654 56.287 0.007 0.000 0.979 145 K CB -0.038 32.468 32.500 0.010 0.000 0.773 145 K HN 0.652 nan 8.250 nan 0.000 0.474 146 E N -0.189 120.016 120.200 0.008 0.000 2.624 146 E HA 0.242 4.593 4.350 0.000 0.000 0.210 146 E C -0.085 176.520 176.600 0.008 0.000 0.997 146 E CA 0.024 56.429 56.400 0.008 0.000 0.999 146 E CB 0.690 30.396 29.700 0.010 0.000 1.040 146 E HN 0.379 nan 8.360 nan 0.000 0.469 147 G N 2.748 111.552 108.800 0.007 0.000 2.760 147 G HA2 -0.324 3.636 3.960 0.000 0.000 0.246 147 G HA3 -0.324 3.636 3.960 0.000 0.000 0.246 147 G C 0.280 175.184 174.900 0.008 0.000 1.359 147 G CA -0.111 44.993 45.100 0.007 0.000 0.861 147 G HN 0.391 nan 8.290 nan 0.000 0.541 148 E N 0.102 120.307 120.200 0.009 0.000 2.485 148 E HA 0.093 4.443 4.350 0.000 0.000 0.194 148 E C 1.580 178.186 176.600 0.010 0.000 1.098 148 E CA 0.552 56.959 56.400 0.011 0.000 0.878 148 E CB 0.055 29.764 29.700 0.015 0.000 0.939 148 E HN 0.420 nan 8.360 nan 0.000 0.503 149 K N 0.638 121.043 120.400 0.009 0.000 2.097 149 K HA -0.074 4.246 4.320 0.000 0.000 0.205 149 K C 1.768 178.373 176.600 0.008 0.000 1.050 149 K CA 0.754 57.046 56.287 0.008 0.000 0.938 149 K CB -0.089 32.415 32.500 0.007 0.000 0.718 149 K HN 0.242 nan 8.250 nan 0.000 0.442 150 I N 1.152 121.728 120.570 0.009 0.000 2.353 150 I HA -0.152 4.018 4.170 0.000 0.000 0.248 150 I C 2.184 178.307 176.117 0.009 0.000 1.119 150 I CA 0.921 62.228 61.300 0.011 0.000 1.417 150 I CB -0.289 37.718 38.000 0.013 0.000 1.078 150 I HN -0.025 nan 8.210 nan 0.000 0.421 151 L N -0.678 120.550 121.223 0.007 0.000 2.291 151 L HA -0.096 4.244 4.340 0.000 0.000 0.214 151 L C 2.222 179.096 176.870 0.007 0.000 1.120 151 L CA 0.603 55.447 54.840 0.006 0.000 0.799 151 L CB -0.240 41.823 42.059 0.007 0.000 0.925 151 L HN 0.217 nan 8.230 nan 0.000 0.446 152 I N -0.182 120.392 120.570 0.007 0.000 3.059 152 I HA -0.107 4.063 4.170 0.000 0.000 0.270 152 I C 0.918 177.035 176.117 0.000 0.000 1.238 152 I CA 1.131 62.432 61.300 0.003 0.000 1.478 152 I CB -0.151 37.852 38.000 0.005 0.000 1.097 152 I HN 0.056 nan 8.210 nan 0.000 0.455 153 D N 0.560 120.962 120.400 0.004 0.000 2.352 153 D HA 0.272 4.912 4.640 0.000 0.000 0.236 153 D C 1.136 177.442 176.300 0.009 0.000 1.148 153 D CA 0.535 54.539 54.000 0.006 0.000 0.844 153 D CB 0.241 41.047 40.800 0.009 0.000 0.933 153 D HN 0.388 nan 8.370 nan 0.000 0.507 154 A N -0.532 122.292 122.820 0.006 0.000 2.899 154 A HA 0.698 5.018 4.320 0.000 0.000 0.209 154 A C 1.482 179.068 177.584 0.003 0.000 2.128 154 A CA 0.420 52.464 52.037 0.011 0.000 1.768 154 A CB 0.041 19.048 19.000 0.011 0.000 1.238 154 A HN 0.158 nan 8.150 nan 0.000 0.375 155 G N -1.328 107.470 108.800 -0.003 0.000 4.247 155 G HA2 0.408 4.368 3.960 0.000 0.000 0.231 155 G HA3 0.408 4.368 3.960 0.000 0.000 0.231 155 G C -0.429 174.442 174.900 -0.048 0.000 1.079 155 G CA 0.314 45.401 45.100 -0.022 0.000 0.850 155 G HN 0.457 nan 8.290 nan 0.000 0.435 156 V N 3.077 122.973 119.914 -0.030 0.000 2.425 156 V HA 0.187 4.307 4.120 0.000 0.000 0.276 156 V C -1.762 174.271 176.094 -0.102 0.000 1.017 156 V CA -0.903 61.378 62.300 -0.032 0.000 1.062 156 V CB 0.817 32.658 31.823 0.030 0.000 0.997 156 V HN 0.086 nan 8.190 nan 0.000 0.476 157 P HA 0.124 nan 4.420 nan 0.000 0.268 157 P C 0.583 177.698 177.300 -0.309 0.000 1.204 157 P CA 0.093 62.914 63.100 -0.465 0.000 0.768 157 P CB 0.444 31.510 31.700 -1.057 0.000 0.842 158 E N 1.355 121.470 120.200 -0.141 0.000 3.374 158 E HA -0.272 4.078 4.350 0.000 0.000 0.375 158 E C 0.243 176.904 176.600 0.102 0.000 1.535 158 E CA 1.348 57.768 56.400 0.034 0.000 1.664 158 E CB -1.231 28.573 29.700 0.173 0.000 1.707 158 E HN 0.428 nan 8.360 nan 0.000 0.469 159 I N -0.090 120.603 120.570 0.206 0.000 3.399 159 I HA 0.126 4.296 4.170 0.000 0.000 0.345 159 I C 0.626 176.894 176.117 0.252 0.000 1.512 159 I CA -0.475 60.927 61.300 0.169 0.000 1.047 159 I CB -0.260 37.802 38.000 0.103 0.000 1.552 159 I HN 0.331 nan 8.210 nan 0.000 0.494 160 W N 1.546 122.843 121.300 -0.005 0.000 2.084 160 W HA -0.095 4.566 4.660 0.001 0.000 0.305 160 W C 1.573 178.086 176.519 -0.011 0.000 1.071 160 W CA 1.027 58.369 57.345 -0.006 0.000 1.106 160 W CB -0.833 28.626 29.460 -0.003 0.000 1.179 160 W HN -0.146 nan 8.180 nan 0.000 0.468 161 V N 2.012 122.096 119.914 0.283 0.000 2.443 161 V HA 0.088 4.208 4.120 0.000 0.000 0.326 161 V C 0.728 176.868 176.094 0.076 0.000 1.580 161 V CA 0.416 62.793 62.300 0.129 0.000 1.629 161 V CB -0.980 30.909 31.823 0.111 0.000 1.471 161 V HN 0.235 nan 8.190 nan 0.000 0.532 162 K N 1.526 121.969 120.400 0.071 0.000 2.354 162 K HA 0.203 4.523 4.320 0.000 0.000 0.210 162 K C -0.936 175.679 176.600 0.024 0.000 1.184 162 K CA 0.186 56.498 56.287 0.041 0.000 0.880 162 K CB -0.295 32.233 32.500 0.048 0.000 1.328 162 K HN 0.340 nan 8.250 nan 0.000 0.466 163 P HA -0.065 nan 4.420 nan 0.000 0.223 163 P C 1.103 178.404 177.300 0.002 0.000 1.151 163 P CA 1.034 64.141 63.100 0.011 0.000 0.787 163 P CB 0.054 31.759 31.700 0.009 0.000 0.788 164 L N -1.584 119.640 121.223 0.002 0.000 2.109 164 L HA -0.054 4.286 4.340 0.000 0.000 0.207 164 L C 2.233 179.094 176.870 -0.015 0.000 1.086 164 L CA 1.025 55.859 54.840 -0.010 0.000 0.760 164 L CB -0.996 41.057 42.059 -0.010 0.000 0.910 164 L HN -0.066 nan 8.230 nan 0.000 0.437 165 L N -0.122 121.094 121.223 -0.011 0.000 2.551 165 L HA -0.097 4.243 4.340 0.000 0.000 0.228 165 L C 1.358 178.220 176.870 -0.013 0.000 1.153 165 L CA 0.381 55.207 54.840 -0.024 0.000 0.851 165 L CB -0.192 41.851 42.059 -0.025 0.000 0.959 165 L HN 0.212 nan 8.230 nan 0.000 0.451 166 E N -0.506 119.691 120.200 -0.005 0.000 2.403 166 E HA -0.069 4.281 4.350 0.000 0.000 0.188 166 E C 1.080 177.681 176.600 0.002 0.000 1.056 166 E CA 0.099 56.499 56.400 0.000 0.000 0.892 166 E CB 0.264 29.965 29.700 0.002 0.000 1.049 166 E HN 0.140 nan 8.360 nan 0.000 0.465 167 E N -0.834 119.364 120.200 -0.002 0.000 2.481 167 E HA 0.229 4.579 4.350 0.000 0.000 0.198 167 E C 1.195 177.805 176.600 0.016 0.000 1.027 167 E CA 0.386 56.787 56.400 0.002 0.000 0.900 167 E CB 0.271 29.965 29.700 -0.010 0.000 0.993 167 E HN 0.173 nan 8.360 nan 0.000 0.482 168 A N -0.328 122.504 122.820 0.020 0.000 2.115 168 A HA 0.040 4.360 4.320 0.000 0.000 0.211 168 A C 2.026 179.680 177.584 0.117 0.000 1.169 168 A CA 0.725 52.799 52.037 0.061 0.000 0.787 168 A CB -0.142 18.863 19.000 0.008 0.000 0.858 168 A HN 0.272 nan 8.150 nan 0.000 0.474 169 S N -0.044 115.686 115.700 0.051 0.000 2.489 169 S HA -0.046 4.425 4.470 0.000 0.000 0.228 169 S C 1.708 176.317 174.600 0.015 0.000 0.995 169 S CA 1.203 59.418 58.200 0.025 0.000 0.934 169 S CB -0.173 63.033 63.200 0.009 0.000 0.771 169 S HN 0.535 nan 8.310 nan 0.000 0.522 170 K N 1.026 121.445 120.400 0.033 0.000 2.217 170 K HA -0.121 4.199 4.320 0.000 0.000 0.202 170 K C 2.240 178.866 176.600 0.044 0.000 1.051 170 K CA 1.188 57.492 56.287 0.027 0.000 0.952 170 K CB -0.215 32.302 32.500 0.027 0.000 0.736 170 K HN 0.688 nan 8.250 nan 0.000 0.453 171 H N -0.905 118.150 119.070 -0.025 0.000 2.551 171 H HA 0.156 4.712 4.556 0.000 0.000 0.266 171 H C 1.270 176.583 175.328 -0.025 0.000 0.964 171 H CA 0.866 56.898 56.048 -0.026 0.000 1.180 171 H CB 0.442 30.184 29.762 -0.033 0.000 1.408 171 H HN 0.209 nan 8.280 nan 0.000 0.563 172 A N 0.938 123.623 122.820 -0.225 0.000 2.016 172 A HA -0.069 4.251 4.320 0.000 0.000 0.217 172 A C 2.143 179.613 177.584 -0.190 0.000 1.162 172 A CA 0.992 52.876 52.037 -0.255 0.000 0.662 172 A CB -0.275 18.673 19.000 -0.087 0.000 0.812 172 A HN 0.531 nan 8.150 nan 0.000 0.450 173 E N -0.264 119.861 120.200 -0.126 0.000 2.489 173 E HA -0.032 4.318 4.350 0.000 0.000 0.193 173 E C 1.342 177.889 176.600 -0.090 0.000 1.057 173 E CA 0.068 56.416 56.400 -0.086 0.000 0.866 173 E CB 0.046 29.717 29.700 -0.049 0.000 0.916 173 E HN 0.719 nan 8.360 nan 0.000 0.500 174 E N 0.310 120.432 120.200 -0.130 0.000 2.051 174 E HA -0.132 4.219 4.350 0.000 0.000 0.192 174 E C 0.208 176.749 176.600 -0.098 0.000 0.991 174 E CA 0.781 57.121 56.400 -0.100 0.000 0.799 174 E CB 0.112 29.750 29.700 -0.103 0.000 0.748 174 E HN -0.009 nan 8.360 nan 0.000 0.449 175 R N 1.918 122.330 120.500 -0.146 0.000 2.296 175 R HA 0.186 4.526 4.340 0.000 0.000 0.327 175 R C -0.503 175.750 176.300 -0.078 0.000 1.137 175 R CA -0.000 56.038 56.100 -0.102 0.000 1.020 175 R CB 0.282 30.509 30.300 -0.121 0.000 1.110 175 R HN 0.067 nan 8.270 nan 0.000 0.499 176 K N -0.024 120.345 120.400 -0.052 0.000 2.502 176 K HA 0.739 5.059 4.320 0.000 0.000 0.257 176 K C -0.994 175.591 176.600 -0.024 0.000 0.938 176 K CA -1.102 55.163 56.287 -0.038 0.000 0.819 176 K CB 2.005 34.483 32.500 -0.036 0.000 1.333 176 K HN 0.167 nan 8.250 nan 0.000 0.434 177 V N -1.940 117.962 119.914 -0.019 0.000 3.087 177 V HA 0.594 4.714 4.120 0.000 0.000 0.306 177 V C -1.341 174.748 176.094 -0.008 0.000 1.187 177 V CA -0.986 61.307 62.300 -0.012 0.000 0.999 177 V CB 1.914 33.730 31.823 -0.012 0.000 1.049 177 V HN 0.941 nan 8.190 nan 0.000 0.431 178 K N 3.309 123.707 120.400 -0.003 0.000 2.507 178 K HA 0.563 4.883 4.320 0.000 0.000 0.253 178 K C -0.875 175.725 176.600 0.000 0.000 0.969 178 K CA -0.701 55.588 56.287 0.004 0.000 0.908 178 K CB 1.338 33.847 32.500 0.015 0.000 1.127 178 K HN 0.789 nan 8.250 nan 0.000 0.437 179 M N 4.167 123.762 119.600 -0.008 0.000 2.435 179 M HA 0.075 4.555 4.480 0.000 0.000 0.344 179 M C 0.493 176.784 176.300 -0.014 0.000 1.329 179 M CA -0.048 55.243 55.300 -0.015 0.000 1.320 179 M CB 0.098 32.681 32.600 -0.029 0.000 1.309 179 M HN 0.660 nan 8.290 nan 0.000 0.451 180 S N 2.161 117.857 115.700 -0.007 0.000 2.401 180 S HA 0.872 5.342 4.470 0.000 0.000 0.249 180 S C 0.588 175.172 174.600 -0.026 0.000 1.237 180 S CA 0.070 58.264 58.200 -0.009 0.000 1.000 180 S CB 0.735 63.938 63.200 0.004 0.000 1.013 180 S HN 0.902 nan 8.310 nan 0.000 0.494 181 G N -1.150 107.630 108.800 -0.033 0.000 2.312 181 G HA2 0.378 4.339 3.960 0.000 0.000 0.347 181 G HA3 0.378 4.339 3.960 0.000 0.000 0.347 181 G C -1.908 172.961 174.900 -0.052 0.000 1.564 181 G CA -0.881 44.197 45.100 -0.037 0.000 0.981 181 G HN 0.588 nan 8.290 nan 0.000 0.678 182 L N 1.534 122.732 121.223 -0.041 0.000 2.370 182 L HA 0.847 5.187 4.340 0.000 0.000 0.266 182 L C 0.630 177.486 176.870 -0.023 0.000 1.002 182 L CA -0.922 53.892 54.840 -0.044 0.000 0.818 182 L CB 1.520 43.551 42.059 -0.047 0.000 1.325 182 L HN 0.914 nan 8.230 nan 0.000 0.418 183 I N -1.078 119.489 120.570 -0.005 0.000 3.264 183 I HA 0.723 4.893 4.170 0.000 0.000 0.315 183 I C -0.481 175.650 176.117 0.023 0.000 1.154 183 I CA -0.721 60.590 61.300 0.019 0.000 0.962 183 I CB 2.558 40.584 38.000 0.043 0.000 1.265 183 I HN 0.569 nan 8.210 nan 0.000 0.463 184 T N 0.286 114.860 114.554 0.033 0.000 2.991 184 T HA 0.598 4.948 4.350 0.000 0.000 0.347 184 T C -0.541 174.207 174.700 0.081 0.000 1.122 184 T CA -0.553 61.560 62.100 0.021 0.000 1.062 184 T CB 0.586 69.448 68.868 -0.011 0.000 1.043 184 T HN 0.420 nan 8.240 nan 0.000 0.491 185 V N 4.714 124.749 119.914 0.202 0.000 2.385 185 V HA 0.542 4.662 4.120 0.000 0.000 0.269 185 V C 0.448 176.650 176.094 0.179 0.000 1.043 185 V CA -0.542 61.888 62.300 0.216 0.000 0.906 185 V CB 0.546 32.534 31.823 0.276 0.000 0.995 185 V HN 0.752 nan 8.190 nan 0.000 0.467 186 R N 2.315 122.870 120.500 0.093 0.000 2.867 186 R HA 0.835 5.175 4.340 0.000 0.000 0.268 186 R C -0.841 175.487 176.300 0.046 0.000 1.014 186 R CA -0.637 55.502 56.100 0.065 0.000 0.946 186 R CB 2.484 32.805 30.300 0.035 0.000 1.208 186 R HN 0.682 nan 8.270 nan 0.000 0.477 187 T N -0.320 114.256 114.554 0.037 0.000 2.893 187 T HA 0.258 4.608 4.350 0.000 0.000 0.337 187 T C -1.077 173.634 174.700 0.019 0.000 1.587 187 T CA -0.566 61.548 62.100 0.024 0.000 1.066 187 T CB 1.102 69.983 68.868 0.022 0.000 1.414 187 T HN 0.559 nan 8.240 nan 0.000 0.488 188 N N 1.470 120.178 118.700 0.014 0.000 2.170 188 N HA 0.143 4.883 4.740 0.000 0.000 0.222 188 N C -0.395 175.121 175.510 0.009 0.000 1.218 188 N CA -0.184 52.872 53.050 0.011 0.000 0.889 188 N CB 0.752 39.244 38.487 0.009 0.000 1.083 188 N HN 0.608 nan 8.380 nan 0.000 0.520 189 E N 1.546 121.751 120.200 0.009 0.000 2.465 189 E HA -0.007 4.343 4.350 0.000 0.000 0.260 189 E C -1.353 175.251 176.600 0.007 0.000 0.980 189 E CA -1.080 55.324 56.400 0.006 0.000 0.927 189 E CB 0.917 30.621 29.700 0.005 0.000 0.934 189 E HN 0.060 nan 8.360 nan 0.000 0.459 190 P HA -0.190 nan 4.420 nan 0.000 0.217 190 P C 0.247 177.550 177.300 0.006 0.000 1.158 190 P CA 1.320 64.423 63.100 0.005 0.000 0.887 190 P CB 0.145 31.848 31.700 0.004 0.000 0.792 191 L N -0.719 120.507 121.223 0.005 0.000 2.312 191 L HA 0.242 4.583 4.340 0.000 0.000 0.287 191 L C 1.760 178.634 176.870 0.006 0.000 1.091 191 L CA -0.557 54.285 54.840 0.005 0.000 0.846 191 L CB 0.402 42.462 42.059 0.002 0.000 1.219 191 L HN 0.013 nan 8.230 nan 0.000 0.439 192 G N 2.282 111.088 108.800 0.010 0.000 2.688 192 G HA2 -0.121 3.839 3.960 0.000 0.000 0.211 192 G HA3 -0.121 3.839 3.960 0.000 0.000 0.211 192 G C 1.400 176.308 174.900 0.013 0.000 1.399 192 G CA 0.763 45.872 45.100 0.014 0.000 0.901 192 G HN 0.485 nan 8.290 nan 0.000 0.555 193 V N -0.643 119.280 119.914 0.016 0.000 2.720 193 V HA -0.066 4.054 4.120 0.000 0.000 0.256 193 V C 2.294 178.384 176.094 -0.005 0.000 1.082 193 V CA 2.498 64.803 62.300 0.009 0.000 1.101 193 V CB -0.757 31.077 31.823 0.018 0.000 0.693 193 V HN 0.351 nan 8.190 nan 0.000 0.479 194 E N 0.816 121.015 120.200 -0.002 0.000 2.208 194 E HA -0.064 4.286 4.350 0.000 0.000 0.193 194 E C 2.049 178.643 176.600 -0.009 0.000 0.988 194 E CA 1.054 57.451 56.400 -0.006 0.000 0.828 194 E CB -0.306 29.393 29.700 -0.002 0.000 0.763 194 E HN 0.575 nan 8.360 nan 0.000 0.478 195 K N 0.252 120.647 120.400 -0.007 0.000 2.243 195 K HA 0.163 4.483 4.320 0.000 0.000 0.201 195 K C 1.637 178.227 176.600 -0.017 0.000 1.051 195 K CA 0.389 56.670 56.287 -0.009 0.000 0.970 195 K CB 0.050 32.548 32.500 -0.003 0.000 0.755 195 K HN 0.072 nan 8.250 nan 0.000 0.465 196 I N 0.555 121.112 120.570 -0.022 0.000 2.133 196 I HA -0.306 3.864 4.170 0.000 0.000 0.238 196 I C 1.786 177.865 176.117 -0.064 0.000 1.074 196 I CA 1.351 62.624 61.300 -0.045 0.000 1.342 196 I CB -0.140 37.829 38.000 -0.053 0.000 1.053 196 I HN 0.134 nan 8.210 nan 0.000 0.404 197 K N 0.522 120.888 120.400 -0.057 0.000 2.074 197 K HA -0.280 4.040 4.320 0.000 0.000 0.209 197 K C 1.983 178.559 176.600 -0.040 0.000 1.048 197 K CA 1.800 58.054 56.287 -0.054 0.000 0.926 197 K CB -0.286 32.191 32.500 -0.038 0.000 0.713 197 K HN 0.317 nan 8.250 nan 0.000 0.444 198 E N 0.839 121.021 120.200 -0.029 0.000 2.130 198 E HA -0.215 4.135 4.350 0.000 0.000 0.196 198 E C 1.786 178.372 176.600 -0.023 0.000 0.998 198 E CA 1.329 57.717 56.400 -0.021 0.000 0.806 198 E CB 0.152 29.843 29.700 -0.015 0.000 0.738 198 E HN 0.086 nan 8.360 nan 0.000 0.459 199 V N 0.433 120.329 119.914 -0.030 0.000 2.273 199 V HA -0.222 3.898 4.120 0.000 0.000 0.242 199 V C 2.280 178.352 176.094 -0.036 0.000 1.035 199 V CA 1.483 63.766 62.300 -0.029 0.000 1.013 199 V CB -0.391 31.413 31.823 -0.031 0.000 0.652 199 V HN 0.243 nan 8.190 nan 0.000 0.452 200 I N 1.421 121.958 120.570 -0.055 0.000 2.194 200 I HA -0.270 3.901 4.170 0.000 0.000 0.246 200 I C 2.739 178.832 176.117 -0.041 0.000 1.093 200 I CA 2.176 63.439 61.300 -0.062 0.000 1.355 200 I CB -0.702 37.239 38.000 -0.098 0.000 1.046 200 I HN 0.466 nan 8.210 nan 0.000 0.413 201 S N 0.177 115.856 115.700 -0.035 0.000 2.382 201 S HA -0.185 4.285 4.470 0.000 0.000 0.228 201 S C 1.893 176.485 174.600 -0.013 0.000 1.027 201 S CA 0.984 59.171 58.200 -0.022 0.000 0.991 201 S CB -0.497 62.691 63.200 -0.019 0.000 0.823 201 S HN 0.459 nan 8.310 nan 0.000 0.469 202 K N 0.863 121.254 120.400 -0.014 0.000 2.444 202 K HA 0.366 4.686 4.320 0.000 0.000 0.193 202 K C 1.724 178.322 176.600 -0.004 0.000 1.024 202 K CA 0.529 56.812 56.287 -0.007 0.000 1.077 202 K CB 0.016 32.512 32.500 -0.007 0.000 0.833 202 K HN 0.515 nan 8.250 nan 0.000 0.517 203 A N 0.303 123.118 122.820 -0.009 0.000 2.197 203 A HA 0.171 4.491 4.320 0.000 0.000 0.210 203 A C 1.533 179.116 177.584 -0.001 0.000 1.180 203 A CA 0.079 52.113 52.037 -0.006 0.000 0.846 203 A CB 0.129 19.121 19.000 -0.015 0.000 0.884 203 A HN 0.131 nan 8.150 nan 0.000 0.487 204 L N 0.206 121.427 121.223 -0.003 0.000 2.592 204 L HA 0.144 4.484 4.340 0.000 0.000 0.227 204 L C 0.896 177.776 176.870 0.017 0.000 1.127 204 L CA -0.034 54.807 54.840 0.003 0.000 0.884 204 L CB 0.021 42.076 42.059 -0.006 0.000 1.065 204 L HN 0.454 nan 8.230 nan 0.000 0.457 205 E N 1.133 121.343 120.200 0.017 0.000 2.392 205 E HA -0.067 4.283 4.350 0.000 0.000 0.264 205 E C -0.025 176.596 176.600 0.035 0.000 1.024 205 E CA -0.201 56.211 56.400 0.021 0.000 0.903 205 E CB 0.395 30.103 29.700 0.013 0.000 0.963 205 E HN 0.168 nan 8.360 nan 0.000 0.432 206 N N 3.177 121.898 118.700 0.035 0.000 2.735 206 N HA -0.196 4.544 4.740 0.000 0.000 0.248 206 N C 0.016 175.573 175.510 0.078 0.000 1.083 206 N CA 0.713 53.788 53.050 0.041 0.000 0.703 206 N CB -0.775 37.729 38.487 0.027 0.000 1.005 206 N HN 0.501 nan 8.380 nan 0.000 0.550 207 I N -0.144 120.485 120.570 0.099 0.000 3.172 207 I HA 0.017 4.187 4.170 0.000 0.000 0.278 207 I C 1.872 178.104 176.117 0.192 0.000 1.174 207 I CA 0.507 61.918 61.300 0.185 0.000 1.445 207 I CB -0.304 37.766 38.000 0.117 0.000 1.175 207 I HN 0.166 nan 8.210 nan 0.000 0.447 208 E N 0.676 120.939 120.200 0.105 0.000 2.347 208 E HA -0.196 4.154 4.350 0.000 0.000 0.196 208 E C 1.895 178.538 176.600 0.071 0.000 1.008 208 E CA 0.471 56.923 56.400 0.086 0.000 0.852 208 E CB 0.214 29.945 29.700 0.051 0.000 0.783 208 E HN 0.500 nan 8.360 nan 0.000 0.505 209 Q N 1.065 120.899 119.800 0.056 0.000 2.008 209 Q HA -0.154 4.186 4.340 0.000 0.000 0.196 209 Q C 1.218 177.216 176.000 -0.003 0.000 0.973 209 Q CA 1.341 57.159 55.803 0.025 0.000 0.826 209 Q CB 0.175 28.921 28.738 0.014 0.000 0.894 209 Q HN 0.086 nan 8.270 nan 0.000 0.439 210 D N -0.227 120.157 120.400 -0.027 0.000 2.097 210 D HA -0.108 4.532 4.640 0.000 0.000 0.195 210 D C -0.101 176.016 176.300 -0.305 0.000 0.989 210 D CA 1.235 55.120 54.000 -0.193 0.000 0.827 210 D CB -0.119 40.519 40.800 -0.270 0.000 0.966 210 D HN 0.259 nan 8.370 nan 0.000 0.456 211 Y N 0.939 121.245 120.300 0.010 0.000 2.342 211 Y HA 0.354 4.904 4.550 0.000 0.000 0.338 211 Y C 0.859 176.764 175.900 0.008 0.000 0.965 211 Y CA -0.649 57.456 58.100 0.008 0.000 1.159 211 Y CB 1.075 39.538 38.460 0.006 0.000 1.157 211 Y HN -0.220 nan 8.280 nan 0.000 0.486 212 E N 0.394 120.667 120.200 0.121 0.000 2.803 212 E HA 0.383 4.733 4.350 0.000 0.000 0.250 212 E C -0.107 176.538 176.600 0.075 0.000 1.102 212 E CA -0.825 55.622 56.400 0.078 0.000 1.017 212 E CB 1.011 30.738 29.700 0.045 0.000 1.346 212 E HN 0.425 nan 8.360 nan 0.000 0.532 213 S N -0.194 115.531 115.700 0.043 0.000 3.797 213 S HA -0.150 4.320 4.470 0.000 0.000 0.374 213 S C -0.687 173.928 174.600 0.025 0.000 0.970 213 S CA 0.621 58.837 58.200 0.028 0.000 1.177 213 S CB -1.712 61.506 63.200 0.031 0.000 0.891 213 S HN 0.426 nan 8.310 nan 0.000 0.491 214 L N -1.743 119.493 121.223 0.021 0.000 2.582 214 L HA 0.685 5.025 4.340 0.000 0.000 0.257 214 L C 0.141 177.015 176.870 0.007 0.000 0.974 214 L CA -1.402 53.445 54.840 0.013 0.000 0.851 214 L CB 0.580 42.652 42.059 0.022 0.000 1.424 214 L HN 0.075 nan 8.230 nan 0.000 0.412 215 L N 1.424 122.647 121.223 -0.000 0.000 2.286 215 L HA 0.373 4.713 4.340 0.000 0.000 0.203 215 L C 0.691 177.563 176.870 0.003 0.000 1.068 215 L CA 0.961 55.799 54.840 -0.002 0.000 0.811 215 L CB -0.304 41.749 42.059 -0.009 0.000 0.989 215 L HN 0.967 nan 8.230 nan 0.000 0.467 216 N N -1.466 117.237 118.700 0.005 0.000 3.356 216 N HA 0.297 5.037 4.740 0.000 0.000 0.246 216 N C -1.407 174.109 175.510 0.010 0.000 1.480 216 N CA -0.601 52.454 53.050 0.009 0.000 0.877 216 N CB 1.546 40.038 38.487 0.008 0.000 1.431 216 N HN -0.122 nan 8.380 nan 0.000 0.500 217 I N -0.024 120.554 120.570 0.014 0.000 2.499 217 I HA 0.390 4.560 4.170 0.000 0.000 0.288 217 I C -0.962 175.177 176.117 0.036 0.000 1.048 217 I CA -0.562 60.748 61.300 0.017 0.000 1.062 217 I CB 2.131 40.133 38.000 0.003 0.000 1.238 217 I HN 0.332 nan 8.210 nan 0.000 0.426 218 K N 7.228 127.670 120.400 0.070 0.000 2.545 218 K HA 0.635 4.955 4.320 0.000 0.000 0.252 218 K C -1.199 175.510 176.600 0.183 0.000 0.948 218 K CA -0.475 55.889 56.287 0.129 0.000 0.827 218 K CB 2.508 35.099 32.500 0.150 0.000 1.128 218 K HN 0.507 nan 8.250 nan 0.000 0.429 219 I N 4.682 125.324 120.570 0.119 0.000 2.339 219 I HA 0.379 4.549 4.170 0.000 0.000 0.290 219 I C -0.481 175.707 176.117 0.118 0.000 0.994 219 I CA -0.949 60.367 61.300 0.028 0.000 1.191 219 I CB 0.402 38.363 38.000 -0.066 0.000 1.343 219 I HN 0.586 nan 8.210 nan 0.000 0.458 220 Y N 2.590 122.923 120.300 0.055 0.000 2.790 220 Y HA 0.758 5.308 4.550 0.000 0.000 0.323 220 Y C -0.203 175.865 175.900 0.279 0.000 1.230 220 Y CA -1.191 56.972 58.100 0.104 0.000 1.121 220 Y CB 1.181 39.681 38.460 0.067 0.000 1.328 220 Y HN 0.322 nan 8.280 nan 0.000 0.514 221 T N 1.462 116.279 114.554 0.438 0.000 2.950 221 T HA 0.586 4.936 4.350 0.000 0.000 0.288 221 T C -0.563 174.231 174.700 0.156 0.000 1.035 221 T CA -0.869 61.424 62.100 0.323 0.000 1.028 221 T CB 0.768 69.833 68.868 0.329 0.000 1.109 221 T HN 0.734 nan 8.240 nan 0.000 0.514 222 I N 1.323 121.875 120.570 -0.030 0.000 2.900 222 I HA 0.467 4.637 4.170 0.000 0.000 0.331 222 I C 0.969 177.044 176.117 -0.069 0.000 1.427 222 I CA -0.339 60.952 61.300 -0.014 0.000 0.836 222 I CB -0.492 37.496 38.000 -0.020 0.000 2.115 222 I HN 0.941 nan 8.210 nan 0.000 0.578 223 G N 2.481 111.246 108.800 -0.058 0.000 5.426 223 G HA2 -0.321 3.639 3.960 0.000 0.000 0.297 223 G HA3 -0.321 3.639 3.960 0.000 0.000 0.297 223 G C 0.616 175.445 174.900 -0.117 0.000 1.422 223 G CA 0.572 45.635 45.100 -0.061 0.000 0.938 223 G HN 1.026 nan 8.290 nan 0.000 0.754 224 A N 1.611 124.343 122.820 -0.147 0.000 2.281 224 A HA 0.605 4.926 4.320 0.000 0.000 0.271 224 A C -0.546 176.851 177.584 -0.313 0.000 1.196 224 A CA 0.689 52.626 52.037 -0.167 0.000 0.807 224 A CB -0.205 18.717 19.000 -0.130 0.000 1.138 224 A HN 0.372 nan 8.150 nan 0.000 0.506 225 P HA -0.035 nan 4.420 nan 0.000 0.236 225 P C -0.337 176.668 177.300 -0.493 0.000 1.172 225 P CA 0.626 63.536 63.100 -0.317 0.000 0.759 225 P CB -0.088 31.554 31.700 -0.097 0.000 0.843 226 R N 0.133 120.363 120.500 -0.449 0.000 2.401 226 R HA 0.243 4.583 4.340 0.000 0.000 0.299 226 R C -0.420 175.544 176.300 -0.559 0.000 1.064 226 R CA 0.275 56.163 56.100 -0.353 0.000 1.000 226 R CB -0.107 30.067 30.300 -0.209 0.000 0.973 226 R HN 0.203 nan 8.270 nan 0.000 0.438 227 Y N 0.980 121.225 120.300 -0.093 0.000 2.442 227 Y HA 0.336 4.887 4.550 0.000 0.000 0.344 227 Y C 0.103 175.869 175.900 -0.224 0.000 0.976 227 Y CA -1.083 56.925 58.100 -0.152 0.000 1.040 227 Y CB 2.171 40.561 38.460 -0.116 0.000 1.228 227 Y HN 0.395 nan 8.280 nan 0.000 0.451 228 R N 2.371 122.719 120.500 -0.254 0.000 2.255 228 R HA 0.581 4.921 4.340 0.000 0.000 0.326 228 R C -1.629 174.427 176.300 -0.406 0.000 0.986 228 R CA -0.640 55.238 56.100 -0.370 0.000 0.847 228 R CB 1.313 31.309 30.300 -0.507 0.000 1.111 228 R HN 0.560 nan 8.270 nan 0.000 0.452 229 V N 5.414 125.217 119.914 -0.185 0.000 2.333 229 V HA 0.282 4.403 4.120 0.000 0.000 0.274 229 V C -1.197 174.863 176.094 -0.057 0.000 1.028 229 V CA -0.490 61.742 62.300 -0.112 0.000 0.851 229 V CB 1.272 33.052 31.823 -0.072 0.000 1.000 229 V HN 0.759 nan 8.190 nan 0.000 0.456 230 D N 5.243 125.646 120.400 0.004 0.000 2.233 230 D HA 0.478 5.118 4.640 0.000 0.000 0.240 230 D C -0.522 175.793 176.300 0.026 0.000 1.074 230 D CA 0.095 54.123 54.000 0.047 0.000 0.838 230 D CB 2.044 42.931 40.800 0.145 0.000 1.124 230 D HN 0.390 nan 8.370 nan 0.000 0.475 231 V N 2.934 122.848 119.914 0.001 0.000 2.376 231 V HA 0.258 4.378 4.120 0.000 0.000 0.287 231 V C -0.135 175.952 176.094 -0.011 0.000 1.015 231 V CA -0.838 61.453 62.300 -0.016 0.000 0.834 231 V CB 1.921 33.714 31.823 -0.050 0.000 1.001 231 V HN 0.296 nan 8.190 nan 0.000 0.428 232 V N 5.351 125.262 119.914 -0.004 0.000 2.472 232 V HA 0.996 5.116 4.120 0.000 0.000 0.290 232 V C 0.412 176.500 176.094 -0.010 0.000 1.037 232 V CA 0.564 62.861 62.300 -0.006 0.000 0.908 232 V CB 1.377 33.199 31.823 -0.001 0.000 0.985 232 V HN 0.973 nan 8.190 nan 0.000 0.454 233 G N 3.154 111.946 108.800 -0.013 0.000 2.684 233 G HA2 0.427 4.387 3.960 0.000 0.000 0.290 233 G HA3 0.427 4.387 3.960 0.000 0.000 0.290 233 G C 0.150 175.039 174.900 -0.018 0.000 1.425 233 G CA 0.371 45.465 45.100 -0.011 0.000 0.822 233 G HN 0.594 nan 8.290 nan 0.000 0.482 234 T N -0.058 114.486 114.554 -0.017 0.000 2.937 234 T HA 0.062 4.412 4.350 0.000 0.000 0.260 234 T C 0.751 175.437 174.700 -0.023 0.000 1.051 234 T CA 0.864 62.945 62.100 -0.032 0.000 1.141 234 T CB -0.083 68.763 68.868 -0.037 0.000 0.879 234 T HN 0.302 nan 8.240 nan 0.000 0.459 235 N N 0.890 119.587 118.700 -0.005 0.000 2.407 235 N HA 0.330 5.070 4.740 0.000 0.000 0.277 235 N C -2.361 173.152 175.510 0.005 0.000 0.995 235 N CA -2.332 50.719 53.050 0.002 0.000 0.903 235 N CB 2.117 40.612 38.487 0.014 0.000 1.218 235 N HN -0.187 nan 8.380 nan 0.000 0.487 236 P HA -0.176 nan 4.420 nan 0.000 0.222 236 P C 0.766 178.069 177.300 0.004 0.000 1.142 236 P CA 1.183 64.282 63.100 -0.001 0.000 0.788 236 P CB 0.404 32.104 31.700 -0.000 0.000 0.767 237 K N -0.008 120.402 120.400 0.016 0.000 1.973 237 K HA -0.131 4.189 4.320 0.000 0.000 0.212 237 K C 1.841 178.461 176.600 0.035 0.000 1.047 237 K CA 1.329 57.633 56.287 0.027 0.000 0.937 237 K CB -1.031 31.492 32.500 0.038 0.000 0.721 237 K HN 0.218 nan 8.250 nan 0.000 0.440 238 E N 1.058 121.288 120.200 0.050 0.000 2.051 238 E HA -0.130 4.220 4.350 0.000 0.000 0.192 238 E C 2.135 178.717 176.600 -0.031 0.000 0.991 238 E CA 1.243 57.687 56.400 0.074 0.000 0.799 238 E CB -0.457 29.310 29.700 0.111 0.000 0.748 238 E HN 0.310 nan 8.360 nan 0.000 0.449 239 A N 1.126 123.927 122.820 -0.031 0.000 1.892 239 A HA -0.244 4.076 4.320 0.000 0.000 0.218 239 A C 2.472 180.005 177.584 -0.085 0.000 1.188 239 A CA 2.415 54.416 52.037 -0.060 0.000 0.631 239 A CB -0.796 18.184 19.000 -0.033 0.000 0.822 239 A HN 0.277 nan 8.150 nan 0.000 0.447 240 S N -0.904 114.761 115.700 -0.058 0.000 2.371 240 S HA -0.147 4.323 4.470 0.000 0.000 0.224 240 S C 1.909 176.458 174.600 -0.084 0.000 1.029 240 S CA 1.459 59.625 58.200 -0.056 0.000 0.978 240 S CB -0.352 62.832 63.200 -0.028 0.000 0.833 240 S HN 0.657 nan 8.310 nan 0.000 0.466 241 E N 0.908 121.056 120.200 -0.086 0.000 2.031 241 E HA -0.103 4.247 4.350 0.000 0.000 0.193 241 E C 2.425 178.845 176.600 -0.300 0.000 0.994 241 E CA 1.141 57.484 56.400 -0.094 0.000 0.800 241 E CB -0.337 29.391 29.700 0.047 0.000 0.752 241 E HN 0.598 nan 8.360 nan 0.000 0.447 242 A N 1.470 123.933 122.820 -0.596 0.000 1.877 242 A HA -0.184 4.136 4.320 0.000 0.000 0.216 242 A C 2.237 179.607 177.584 -0.356 0.000 1.186 242 A CA 1.345 52.883 52.037 -0.831 0.000 0.620 242 A CB -0.710 17.805 19.000 -0.809 0.000 0.822 242 A HN 0.263 nan 8.150 nan 0.000 0.443 243 L N 0.821 121.908 121.223 -0.226 0.000 2.013 243 L HA -0.255 4.085 4.340 0.000 0.000 0.212 243 L C 1.755 178.566 176.870 -0.100 0.000 1.073 243 L CA 2.757 57.520 54.840 -0.129 0.000 0.753 243 L CB -1.080 40.925 42.059 -0.091 0.000 0.890 243 L HN 0.522 nan 8.230 nan 0.000 0.432 244 N N -1.271 117.373 118.700 -0.093 0.000 2.188 244 N HA -0.238 4.502 4.740 0.000 0.000 0.184 244 N C 1.816 177.298 175.510 -0.047 0.000 1.018 244 N CA 1.060 54.076 53.050 -0.056 0.000 0.858 244 N CB -0.179 38.284 38.487 -0.039 0.000 0.989 244 N HN 0.480 nan 8.380 nan 0.000 0.426 245 Q N 1.427 121.187 119.800 -0.066 0.000 2.050 245 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 245 Q C 1.829 177.814 176.000 -0.026 0.000 0.980 245 Q CA 1.320 57.107 55.803 -0.026 0.000 0.840 245 Q CB -0.162 28.574 28.738 -0.004 0.000 0.898 245 Q HN 0.376 nan 8.270 nan 0.000 0.424 246 I N 0.064 120.600 120.570 -0.057 0.000 2.118 246 I HA -0.316 3.854 4.170 0.000 0.000 0.241 246 I C 2.175 178.274 176.117 -0.031 0.000 1.070 246 I CA 1.369 62.644 61.300 -0.042 0.000 1.327 246 I CB -0.401 37.563 38.000 -0.060 0.000 1.034 246 I HN 0.288 nan 8.210 nan 0.000 0.405 247 I N 0.619 121.168 120.570 -0.035 0.000 2.226 247 I HA -0.281 3.889 4.170 0.000 0.000 0.245 247 I C 2.752 178.859 176.117 -0.016 0.000 1.100 247 I CA 1.799 63.083 61.300 -0.026 0.000 1.374 247 I CB -0.492 37.492 38.000 -0.026 0.000 1.057 247 I HN 0.349 nan 8.210 nan 0.000 0.413 248 S N 0.756 116.449 115.700 -0.012 0.000 2.423 248 S HA -0.103 4.367 4.470 0.000 0.000 0.231 248 S C 1.695 176.294 174.600 -0.001 0.000 1.014 248 S CA 0.993 59.190 58.200 -0.004 0.000 0.965 248 S CB -0.398 62.803 63.200 0.001 0.000 0.785 248 S HN 0.395 nan 8.310 nan 0.000 0.495 249 N N 1.889 120.588 118.700 -0.001 0.000 2.250 249 N HA 0.212 4.952 4.740 0.000 0.000 0.181 249 N C 1.641 177.148 175.510 -0.005 0.000 1.017 249 N CA 0.910 53.961 53.050 0.001 0.000 0.866 249 N CB -0.632 37.858 38.487 0.006 0.000 0.985 249 N HN 0.389 nan 8.380 nan 0.000 0.429 250 L N 0.492 121.708 121.223 -0.012 0.000 2.127 250 L HA -0.084 4.256 4.340 0.000 0.000 0.211 250 L C 1.848 178.712 176.870 -0.010 0.000 1.089 250 L CA 0.958 55.788 54.840 -0.017 0.000 0.757 250 L CB -0.306 41.738 42.059 -0.025 0.000 0.899 250 L HN 0.129 nan 8.230 nan 0.000 0.434 251 I N -0.616 119.951 120.570 -0.006 0.000 2.584 251 I HA -0.179 3.991 4.170 0.000 0.000 0.255 251 I C 2.528 178.644 176.117 -0.001 0.000 1.145 251 I CA 0.570 61.869 61.300 -0.002 0.000 1.462 251 I CB -0.148 37.851 38.000 -0.001 0.000 1.102 251 I HN 0.126 nan 8.210 nan 0.000 0.433 252 K N 2.013 122.412 120.400 -0.000 0.000 2.148 252 K HA -0.063 4.257 4.320 0.000 0.000 0.204 252 K C 1.718 178.318 176.600 0.000 0.000 1.050 252 K CA 1.750 58.037 56.287 0.001 0.000 0.942 252 K CB -0.176 32.326 32.500 0.004 0.000 0.724 252 K HN 0.319 nan 8.250 nan 0.000 0.446 253 I N -0.629 119.940 120.570 -0.002 0.000 3.081 253 I HA 0.095 4.265 4.170 0.000 0.000 0.274 253 I C 2.203 178.317 176.117 -0.005 0.000 1.178 253 I CA 0.542 61.840 61.300 -0.003 0.000 1.460 253 I CB -0.346 37.651 38.000 -0.006 0.000 1.137 253 I HN 0.326 nan 8.210 nan 0.000 0.443 254 G N 1.630 110.426 108.800 -0.005 0.000 2.480 254 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 254 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 254 G C 1.564 176.464 174.900 -0.001 0.000 1.200 254 G CA 0.803 45.901 45.100 -0.004 0.000 0.782 254 G HN 0.178 nan 8.290 nan 0.000 0.554 255 K N 0.818 121.219 120.400 0.001 0.000 2.360 255 K HA 0.019 4.339 4.320 0.000 0.000 0.201 255 K C 2.332 178.933 176.600 0.001 0.000 1.046 255 K CA 0.880 57.168 56.287 0.002 0.000 0.940 255 K CB -0.076 32.426 32.500 0.002 0.000 0.748 255 K HN 0.549 nan 8.250 nan 0.000 0.465 256 E N 0.258 120.458 120.200 0.000 0.000 2.016 256 E HA -0.099 4.252 4.350 0.000 0.000 0.190 256 E C 0.738 177.338 176.600 -0.000 0.000 0.985 256 E CA 0.790 57.190 56.400 0.000 0.000 0.802 256 E CB 0.091 29.790 29.700 -0.000 0.000 0.762 256 E HN 0.163 nan 8.360 nan 0.000 0.448 257 E N 0.939 121.139 120.200 -0.001 0.000 2.349 257 E HA 0.044 4.394 4.350 0.000 0.000 0.201 257 E C -0.714 175.886 176.600 0.000 0.000 1.087 257 E CA -0.228 56.172 56.400 -0.001 0.000 1.128 257 E CB -0.545 29.153 29.700 -0.003 0.000 1.188 257 E HN 0.282 nan 8.360 nan 0.000 0.445 258 N N 0.241 118.942 118.700 0.002 0.000 2.699 258 N HA -0.165 4.575 4.740 0.000 0.000 0.257 258 N C -1.373 174.140 175.510 0.005 0.000 1.077 258 N CA -0.001 53.051 53.050 0.003 0.000 0.702 258 N CB -0.475 38.015 38.487 0.004 0.000 0.886 258 N HN -0.115 nan 8.380 nan 0.000 0.549 259 V N 1.557 121.474 119.914 0.005 0.000 2.488 259 V HA 0.156 4.276 4.120 0.000 0.000 0.293 259 V C -0.178 175.923 176.094 0.012 0.000 1.027 259 V CA -0.760 61.546 62.300 0.009 0.000 0.862 259 V CB 1.579 33.404 31.823 0.003 0.000 1.008 259 V HN 0.345 nan 8.190 nan 0.000 0.428 260 D N 5.228 125.639 120.400 0.017 0.000 2.363 260 D HA 0.356 4.996 4.640 0.000 0.000 0.263 260 D C -0.471 175.844 176.300 0.026 0.000 1.258 260 D CA 0.568 54.579 54.000 0.018 0.000 0.907 260 D CB 0.347 41.157 40.800 0.017 0.000 1.107 260 D HN 0.484 nan 8.370 nan 0.000 0.495 261 I N 2.871 123.452 120.570 0.019 0.000 2.533 261 I HA 0.358 4.528 4.170 0.000 0.000 0.290 261 I C -0.770 175.355 176.117 0.014 0.000 1.056 261 I CA -0.751 60.562 61.300 0.022 0.000 1.057 261 I CB 1.974 39.982 38.000 0.014 0.000 1.240 261 I HN 0.437 nan 8.210 nan 0.000 0.423 262 S N 4.192 119.901 115.700 0.015 0.000 2.563 262 S HA 0.338 4.808 4.470 0.000 0.000 0.279 262 S C -0.867 173.735 174.600 0.003 0.000 1.155 262 S CA -0.781 57.423 58.200 0.006 0.000 0.928 262 S CB 1.574 64.776 63.200 0.004 0.000 1.107 262 S HN 0.447 nan 8.310 nan 0.000 0.462 263 V N 3.440 123.353 119.914 -0.002 0.000 2.694 263 V HA 0.478 4.598 4.120 0.000 0.000 0.306 263 V C -0.072 176.016 176.094 -0.009 0.000 1.054 263 V CA 0.750 63.046 62.300 -0.007 0.000 1.161 263 V CB 0.360 32.177 31.823 -0.010 0.000 0.916 263 V HN 0.898 nan 8.190 nan 0.000 0.490 264 V N 5.221 125.127 119.914 -0.013 0.000 3.165 264 V HA 0.930 5.050 4.120 0.000 0.000 0.307 264 V C 0.685 176.768 176.094 -0.017 0.000 1.281 264 V CA -0.294 61.997 62.300 -0.016 0.000 1.056 264 V CB 0.448 32.259 31.823 -0.020 0.000 1.178 264 V HN 1.490 nan 8.190 nan 0.000 0.475 265 K N -0.835 119.554 120.400 -0.018 0.000 1.888 265 K HA 0.130 4.450 4.320 0.000 0.000 0.330 265 K C 0.099 176.691 176.600 -0.014 0.000 1.719 265 K CA 2.749 59.025 56.287 -0.017 0.000 0.669 265 K CB -2.075 30.413 32.500 -0.020 0.000 0.941 265 K HN 2.368 nan 8.250 nan 0.000 0.795 266 K N 0.000 120.392 120.400 -0.013 0.000 2.780 266 K HA 0.000 4.320 4.320 0.000 0.000 0.191 266 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 266 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 266 K HN 0.000 nan 8.250 nan 0.000 0.543