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 1qy4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYKEPFGVKV DFETGIIEGA KKSVRRLSDM EGYFVDERAW KELVEKEDPV DATA SEQUENCE VYEVYAVEQE EKEGDLNFAT TVLYPGKVGK EFFFTKGHFH AKLDRAEVYV DATA SEQUENCE ALKGKGGMLL QTPEGDAKWI SMEPGTVVYV PPYWAHRTVN IGDEPFIFLA DATA SEQUENCE IYPADAGHDY GTIAEKGFSK IVIEENGEVK VVDNPRW 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 0.000 176.125 176.300 -0.291 0.000 1.140 1 M CA 0.000 55.151 55.300 -0.248 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.098 0.000 1.302 2 Y N 2.657 122.967 120.300 0.018 0.000 2.307 2 Y HA 0.399 4.937 4.550 -0.020 0.000 0.324 2 Y C 0.686 176.604 175.900 0.030 0.000 1.238 2 Y CA -0.170 57.942 58.100 0.020 0.000 1.280 2 Y CB 0.898 39.368 38.460 0.017 0.000 1.248 2 Y HN 0.417 nan 8.280 nan 0.000 0.508 3 K N 1.317 121.839 120.400 0.204 0.000 2.202 3 K HA 0.097 4.405 4.320 -0.020 0.000 0.264 3 K C -0.573 176.119 176.600 0.153 0.000 1.010 3 K CA -0.537 55.840 56.287 0.149 0.000 0.940 3 K CB 0.619 33.199 32.500 0.134 0.000 0.983 3 K HN 0.642 nan 8.250 nan 0.000 0.475 4 E N 2.787 123.081 120.200 0.156 0.000 2.257 4 E HA 0.087 4.425 4.350 -0.020 0.000 0.278 4 E C -2.180 174.536 176.600 0.194 0.000 1.049 4 E CA -1.781 54.714 56.400 0.158 0.000 0.876 4 E CB 0.574 30.371 29.700 0.161 0.000 1.035 4 E HN 0.220 nan 8.360 nan 0.000 0.419 5 P HA 0.096 nan 4.420 nan 0.000 0.269 5 P C -1.063 176.310 177.300 0.121 0.000 1.215 5 P CA 0.148 63.253 63.100 0.008 0.000 0.780 5 P CB 0.299 31.983 31.700 -0.027 0.000 0.898 6 F N -1.652 118.322 119.950 0.041 0.000 2.668 6 F HA 0.782 5.301 4.527 -0.014 0.000 0.309 6 F C -0.481 175.346 175.800 0.046 0.000 1.117 6 F CA -1.165 56.861 58.000 0.043 0.000 0.951 6 F CB 1.075 40.108 39.000 0.055 0.000 1.323 6 F HN 0.391 nan 8.300 nan 0.000 0.451 7 G N 0.635 109.606 108.800 0.284 0.000 2.448 7 G HA2 0.684 4.632 3.960 -0.020 0.000 0.324 7 G HA3 0.684 4.632 3.960 -0.020 0.000 0.324 7 G C -1.537 173.540 174.900 0.295 0.000 1.203 7 G CA -0.798 44.416 45.100 0.189 0.000 0.954 7 G HN 1.484 nan 8.290 nan 0.000 0.480 8 V N -0.932 119.139 119.914 0.262 0.000 2.962 8 V HA 0.789 4.897 4.120 -0.020 0.000 0.313 8 V C -0.538 175.631 176.094 0.125 0.000 1.099 8 V CA -1.544 60.889 62.300 0.221 0.000 0.971 8 V CB 1.936 33.949 31.823 0.317 0.000 1.028 8 V HN 0.761 nan 8.190 nan 0.000 0.430 9 K N 2.283 122.728 120.400 0.075 0.000 2.227 9 K HA 0.705 5.013 4.320 -0.020 0.000 0.280 9 K C -1.157 175.463 176.600 0.033 0.000 1.041 9 K CA -0.455 55.844 56.287 0.020 0.000 0.905 9 K CB 1.565 34.056 32.500 -0.014 0.000 1.068 9 K HN 0.739 nan 8.250 nan 0.000 0.470 10 V N 4.269 124.200 119.914 0.028 0.000 2.398 10 V HA 0.120 4.229 4.120 -0.020 0.000 0.286 10 V C -0.448 175.663 176.094 0.027 0.000 1.026 10 V CA -0.835 61.513 62.300 0.081 0.000 0.868 10 V CB 1.462 33.417 31.823 0.221 0.000 0.982 10 V HN 0.820 nan 8.190 nan 0.000 0.443 11 D N 4.035 124.451 120.400 0.026 0.000 2.339 11 D HA 0.183 4.811 4.640 -0.020 0.000 0.241 11 D C 0.605 177.021 176.300 0.193 0.000 1.183 11 D CA -0.279 53.735 54.000 0.023 0.000 0.859 11 D CB 0.940 41.725 40.800 -0.025 0.000 1.067 11 D HN 0.334 nan 8.370 nan 0.000 0.484 12 F N 1.956 121.885 119.950 -0.036 0.000 2.451 12 F HA -0.049 4.462 4.527 -0.026 0.000 0.299 12 F C 2.068 177.853 175.800 -0.026 0.000 1.101 12 F CA 0.546 58.529 58.000 -0.029 0.000 1.436 12 F CB -0.162 38.829 39.000 -0.015 0.000 1.074 12 F HN 0.466 nan 8.300 nan 0.000 0.553 13 E N -0.873 119.422 120.200 0.157 0.000 2.276 13 E HA -0.026 4.312 4.350 -0.020 0.000 0.193 13 E C 2.000 178.627 176.600 0.046 0.000 0.983 13 E CA 1.460 57.911 56.400 0.084 0.000 0.861 13 E CB -0.329 29.408 29.700 0.063 0.000 0.817 13 E HN 0.433 nan 8.360 nan 0.000 0.485 14 T N -3.859 110.712 114.554 0.029 0.000 2.975 14 T HA 0.333 4.671 4.350 -0.020 0.000 0.257 14 T C 1.574 176.249 174.700 -0.041 0.000 1.003 14 T CA 0.655 62.755 62.100 -0.000 0.000 0.932 14 T CB 0.742 69.603 68.868 -0.011 0.000 1.087 14 T HN 0.177 nan 8.240 nan 0.000 0.512 15 G N 1.998 110.773 108.800 -0.043 0.000 2.189 15 G HA2 -0.259 3.689 3.960 -0.020 0.000 0.267 15 G HA3 -0.259 3.689 3.960 -0.020 0.000 0.267 15 G C 0.119 174.873 174.900 -0.244 0.000 0.975 15 G CA 0.362 45.413 45.100 -0.082 0.000 0.644 15 G HN 0.702 nan 8.290 nan 0.000 0.537 16 I N 1.411 121.759 120.570 -0.371 0.000 2.556 16 I HA 0.270 4.428 4.170 -0.020 0.000 0.284 16 I C 0.880 176.722 176.117 -0.459 0.000 1.114 16 I CA -0.040 60.785 61.300 -0.791 0.000 1.418 16 I CB 0.649 38.349 38.000 -0.501 0.000 1.394 16 I HN 0.022 nan 8.210 nan 0.000 0.552 17 I N 6.179 126.458 120.570 -0.485 0.000 2.336 17 I HA 0.179 4.337 4.170 -0.020 0.000 0.292 17 I C 0.311 176.389 176.117 -0.064 0.000 0.991 17 I CA -0.710 60.529 61.300 -0.103 0.000 1.227 17 I CB 0.795 38.846 38.000 0.084 0.000 1.366 17 I HN 0.540 nan 8.210 nan 0.000 0.466 18 E N 5.438 125.624 120.200 -0.023 0.000 2.614 18 E HA 0.035 4.373 4.350 -0.020 0.000 0.245 18 E C 1.069 177.681 176.600 0.020 0.000 1.039 18 E CA 0.597 56.995 56.400 -0.003 0.000 0.948 18 E CB 0.226 29.929 29.700 0.005 0.000 0.937 18 E HN 1.024 nan 8.360 nan 0.000 0.498 19 G N 2.462 111.278 108.800 0.027 0.000 2.155 19 G HA2 -0.316 3.632 3.960 -0.020 0.000 0.257 19 G HA3 -0.316 3.632 3.960 -0.020 0.000 0.257 19 G C 0.403 175.319 174.900 0.026 0.000 0.983 19 G CA 0.115 45.227 45.100 0.019 0.000 0.676 19 G HN 0.772 nan 8.290 nan 0.000 0.528 20 A N -0.509 122.360 122.820 0.081 0.000 2.313 20 A HA 0.722 5.031 4.320 -0.020 0.000 0.261 20 A C 0.689 178.327 177.584 0.089 0.000 1.090 20 A CA 0.521 52.609 52.037 0.086 0.000 0.807 20 A CB 0.483 19.580 19.000 0.161 0.000 1.055 20 A HN 1.020 nan 8.150 nan 0.000 0.492 21 K N 1.029 121.448 120.400 0.032 0.000 2.383 21 K HA 0.166 4.474 4.320 -0.020 0.000 0.286 21 K C -0.246 176.336 176.600 -0.032 0.000 1.051 21 K CA 0.600 56.887 56.287 -0.000 0.000 0.974 21 K CB 0.186 32.676 32.500 -0.016 0.000 0.968 21 K HN 0.531 nan 8.250 nan 0.000 0.475 22 K N 2.908 123.256 120.400 -0.087 0.000 2.185 22 K HA 0.330 4.638 4.320 -0.020 0.000 0.269 22 K C -1.036 175.431 176.600 -0.222 0.000 0.987 22 K CA -0.472 55.648 56.287 -0.277 0.000 0.865 22 K CB 0.889 33.215 32.500 -0.290 0.000 1.090 22 K HN 0.682 nan 8.250 nan 0.000 0.450 23 S N 2.108 117.648 115.700 -0.267 0.000 2.500 23 S HA 0.468 4.927 4.470 -0.020 0.000 0.301 23 S C -1.202 173.265 174.600 -0.223 0.000 1.092 23 S CA -0.813 57.271 58.200 -0.194 0.000 1.030 23 S CB 1.836 64.949 63.200 -0.145 0.000 1.031 23 S HN 0.372 nan 8.310 nan 0.000 0.483 24 V N 3.720 123.514 119.914 -0.200 0.000 2.487 24 V HA 0.554 4.662 4.120 -0.020 0.000 0.298 24 V C -0.433 175.495 176.094 -0.275 0.000 1.028 24 V CA -0.887 61.288 62.300 -0.208 0.000 0.860 24 V CB 1.537 33.275 31.823 -0.141 0.000 0.991 24 V HN 0.694 nan 8.190 nan 0.000 0.427 25 R N 4.369 124.618 120.500 -0.420 0.000 2.288 25 R HA 0.541 4.869 4.340 -0.020 0.000 0.326 25 R C -0.197 175.928 176.300 -0.292 0.000 0.959 25 R CA -0.456 55.367 56.100 -0.463 0.000 0.834 25 R CB 1.616 31.352 30.300 -0.941 0.000 1.157 25 R HN 0.665 nan 8.270 nan 0.000 0.470 26 R N 1.320 121.709 120.500 -0.185 0.000 2.553 26 R HA 0.197 4.526 4.340 -0.020 0.000 0.263 26 R C 1.398 177.631 176.300 -0.111 0.000 1.066 26 R CA -0.872 55.142 56.100 -0.143 0.000 1.135 26 R CB 0.726 30.956 30.300 -0.116 0.000 1.148 26 R HN 0.221 nan 8.270 nan 0.000 0.558 27 L N 1.546 122.685 121.223 -0.140 0.000 2.127 27 L HA -0.194 4.134 4.340 -0.020 0.000 0.211 27 L C 2.072 178.999 176.870 0.095 0.000 1.089 27 L CA 1.991 56.776 54.840 -0.091 0.000 0.757 27 L CB -0.581 41.309 42.059 -0.282 0.000 0.899 27 L HN 0.781 nan 8.230 nan 0.000 0.434 28 S N -1.904 113.783 115.700 -0.021 0.000 2.442 28 S HA -0.135 4.323 4.470 -0.020 0.000 0.236 28 S C 1.404 176.173 174.600 0.281 0.000 1.007 28 S CA 1.039 59.307 58.200 0.114 0.000 0.965 28 S CB -0.610 62.582 63.200 -0.014 0.000 0.773 28 S HN 0.511 nan 8.310 nan 0.000 0.504 29 D N 1.204 121.695 120.400 0.151 0.000 2.349 29 D HA 0.145 4.774 4.640 -0.020 0.000 0.224 29 D C 0.476 176.873 176.300 0.162 0.000 1.029 29 D CA 0.590 54.653 54.000 0.105 0.000 0.879 29 D CB -0.032 40.752 40.800 -0.026 0.000 0.906 29 D HN 0.522 nan 8.370 nan 0.000 0.528 30 M N 0.979 120.779 119.600 0.334 0.000 3.004 30 M HA 0.109 4.577 4.480 -0.020 0.000 0.365 30 M C 0.034 176.563 176.300 0.381 0.000 1.317 30 M CA -0.320 55.187 55.300 0.344 0.000 0.821 30 M CB 1.027 33.782 32.600 0.258 0.000 1.387 30 M HN -0.154 nan 8.290 nan 0.000 0.501 31 E N 0.590 120.860 120.200 0.117 0.000 2.384 31 E HA 0.315 4.654 4.350 -0.020 0.000 0.266 31 E C 1.075 177.485 176.600 -0.318 0.000 1.012 31 E CA 0.917 56.918 56.400 -0.664 0.000 0.901 31 E CB 0.574 29.980 29.700 -0.490 0.000 0.967 31 E HN 0.598 nan 8.360 nan 0.000 0.435 32 G N 3.087 111.611 108.800 -0.460 0.000 2.175 32 G HA2 -0.331 3.617 3.960 -0.020 0.000 0.244 32 G HA3 -0.331 3.617 3.960 -0.020 0.000 0.244 32 G C 0.350 175.094 174.900 -0.259 0.000 0.982 32 G CA 0.432 45.358 45.100 -0.291 0.000 0.641 32 G HN 0.648 nan 8.290 nan 0.000 0.527 33 Y N -0.653 119.595 120.300 -0.087 0.000 2.389 33 Y HA 0.506 5.045 4.550 -0.019 0.000 0.292 33 Y C 1.344 177.243 175.900 -0.002 0.000 1.117 33 Y CA 0.331 58.426 58.100 -0.008 0.000 1.195 33 Y CB 0.258 38.724 38.460 0.011 0.000 1.076 33 Y HN 0.210 nan 8.280 nan 0.000 0.548 34 F N -1.061 119.057 119.950 0.280 0.000 2.399 34 F HA 0.230 4.745 4.527 -0.020 0.000 0.334 34 F C 1.105 177.005 175.800 0.166 0.000 1.097 34 F CA -0.665 57.495 58.000 0.266 0.000 1.076 34 F CB 0.987 40.113 39.000 0.211 0.000 1.162 34 F HN -0.361 nan 8.300 nan 0.000 0.495 35 V N 0.135 120.250 119.914 0.334 0.000 2.332 35 V HA -0.256 3.853 4.120 -0.020 0.000 0.248 35 V C 0.907 177.114 176.094 0.188 0.000 1.055 35 V CA 1.791 64.219 62.300 0.212 0.000 1.038 35 V CB -0.411 31.524 31.823 0.186 0.000 0.651 35 V HN 0.695 nan 8.190 nan 0.000 0.450 36 D N 0.176 120.711 120.400 0.225 0.000 2.494 36 D HA 0.053 4.681 4.640 -0.020 0.000 0.217 36 D C 1.397 177.825 176.300 0.214 0.000 1.153 36 D CA -0.050 54.056 54.000 0.176 0.000 0.954 36 D CB 0.623 41.508 40.800 0.142 0.000 1.034 36 D HN 0.307 nan 8.370 nan 0.000 0.518 37 E N 3.033 123.341 120.200 0.182 0.000 2.209 37 E HA -0.186 4.152 4.350 -0.020 0.000 0.196 37 E C 1.245 178.008 176.600 0.273 0.000 0.993 37 E CA 0.795 57.319 56.400 0.206 0.000 0.819 37 E CB 0.389 30.155 29.700 0.111 0.000 0.745 37 E HN 0.493 nan 8.360 nan 0.000 0.477 38 R N -0.400 120.210 120.500 0.184 0.000 2.075 38 R HA 0.030 4.358 4.340 -0.020 0.000 0.226 38 R C 2.450 178.827 176.300 0.129 0.000 1.114 38 R CA 0.906 57.093 56.100 0.146 0.000 0.972 38 R CB -0.236 30.119 30.300 0.092 0.000 0.869 38 R HN 0.068 nan 8.270 nan 0.000 0.437 39 A N 0.615 123.506 122.820 0.119 0.000 1.933 39 A HA -0.207 4.101 4.320 -0.020 0.000 0.218 39 A C 1.859 179.493 177.584 0.082 0.000 1.175 39 A CA 1.173 53.253 52.037 0.071 0.000 0.628 39 A CB -0.784 18.245 19.000 0.048 0.000 0.814 39 A HN 0.597 nan 8.150 nan 0.000 0.444 40 W N 0.900 122.188 121.300 -0.019 0.000 2.333 40 W HA -0.214 4.433 4.660 -0.021 0.000 0.316 40 W C 2.223 178.732 176.519 -0.016 0.000 1.215 40 W CA 2.318 59.641 57.345 -0.036 0.000 1.278 40 W CB -0.151 29.345 29.460 0.060 0.000 1.154 40 W HN 0.251 nan 8.180 nan 0.000 0.486 41 K N 0.394 120.920 120.400 0.211 0.000 2.074 41 K HA -0.299 4.010 4.320 -0.020 0.000 0.209 41 K C 2.136 178.631 176.600 -0.175 0.000 1.048 41 K CA 2.048 58.317 56.287 -0.030 0.000 0.926 41 K CB -0.639 31.971 32.500 0.183 0.000 0.713 41 K HN 0.304 nan 8.250 nan 0.000 0.444 42 E N 0.453 120.601 120.200 -0.086 0.000 2.107 42 E HA -0.162 4.177 4.350 -0.020 0.000 0.191 42 E C 2.039 178.557 176.600 -0.137 0.000 0.982 42 E CA 0.546 56.892 56.400 -0.090 0.000 0.809 42 E CB 0.046 29.721 29.700 -0.041 0.000 0.756 42 E HN 0.212 nan 8.360 nan 0.000 0.459 43 L N 0.707 121.827 121.223 -0.172 0.000 2.156 43 L HA -0.085 4.244 4.340 -0.020 0.000 0.208 43 L C 2.188 178.911 176.870 -0.245 0.000 1.095 43 L CA 1.051 55.788 54.840 -0.173 0.000 0.770 43 L CB -0.446 41.524 42.059 -0.147 0.000 0.914 43 L HN -0.041 nan 8.230 nan 0.000 0.439 44 V N -0.327 119.345 119.914 -0.404 0.000 2.358 44 V HA -0.198 3.910 4.120 -0.020 0.000 0.246 44 V C 2.610 178.545 176.094 -0.265 0.000 1.047 44 V CA 1.591 63.631 62.300 -0.434 0.000 1.035 44 V CB -0.519 30.861 31.823 -0.739 0.000 0.658 44 V HN 0.418 nan 8.190 nan 0.000 0.452 45 E N 0.104 120.173 120.200 -0.219 0.000 2.072 45 E HA -0.203 4.135 4.350 -0.020 0.000 0.191 45 E C 2.209 178.745 176.600 -0.106 0.000 0.985 45 E CA 1.011 57.328 56.400 -0.138 0.000 0.801 45 E CB -0.317 29.320 29.700 -0.104 0.000 0.750 45 E HN 0.468 nan 8.360 nan 0.000 0.452 46 K N 0.399 120.736 120.400 -0.104 0.000 2.211 46 K HA -0.145 4.164 4.320 -0.020 0.000 0.203 46 K C 1.572 178.126 176.600 -0.076 0.000 1.050 46 K CA 1.428 57.668 56.287 -0.079 0.000 0.945 46 K CB 0.352 32.808 32.500 -0.073 0.000 0.732 46 K HN 0.142 nan 8.250 nan 0.000 0.451 47 E N -0.968 119.175 120.200 -0.094 0.000 2.410 47 E HA -0.090 4.248 4.350 -0.020 0.000 0.188 47 E C -0.816 175.726 176.600 -0.096 0.000 0.980 47 E CA 0.205 56.557 56.400 -0.081 0.000 1.513 47 E CB 0.235 29.898 29.700 -0.062 0.000 2.654 47 E HN 0.066 nan 8.360 nan 0.000 1.016 48 D N 2.809 123.127 120.400 -0.136 0.000 2.779 48 D HA -0.128 4.500 4.640 -0.020 0.000 0.223 48 D C -2.319 173.909 176.300 -0.120 0.000 1.227 48 D CA 0.837 54.742 54.000 -0.157 0.000 0.653 48 D CB -0.037 40.674 40.800 -0.149 0.000 0.973 48 D HN 0.254 nan 8.370 nan 0.000 0.402 49 P HA -0.004 nan 4.420 nan 0.000 0.269 49 P C 0.076 177.321 177.300 -0.093 0.000 1.215 49 P CA -0.476 62.595 63.100 -0.048 0.000 0.780 49 P CB 0.720 32.482 31.700 0.103 0.000 0.898 50 V N 3.164 123.005 119.914 -0.121 0.000 2.521 50 V HA -0.058 4.051 4.120 -0.020 0.000 0.286 50 V C 1.855 177.942 176.094 -0.011 0.000 1.034 50 V CA 0.319 62.540 62.300 -0.132 0.000 1.045 50 V CB 0.835 32.524 31.823 -0.223 0.000 0.974 50 V HN 0.362 nan 8.190 nan 0.000 0.480 51 V N 5.229 125.130 119.914 -0.022 0.000 2.426 51 V HA 0.100 4.208 4.120 -0.020 0.000 0.242 51 V C 0.278 176.683 176.094 0.517 0.000 1.036 51 V CA 1.200 63.542 62.300 0.072 0.000 1.044 51 V CB -0.384 31.346 31.823 -0.155 0.000 0.688 51 V HN 0.942 nan 8.190 nan 0.000 0.462 52 Y N -1.700 118.735 120.300 0.225 0.000 2.624 52 Y HA 0.787 5.326 4.550 -0.019 0.000 0.334 52 Y C -1.013 174.979 175.900 0.152 0.000 1.155 52 Y CA -1.513 56.733 58.100 0.243 0.000 1.046 52 Y CB 1.146 39.695 38.460 0.149 0.000 1.316 52 Y HN 0.030 nan 8.280 nan 0.000 0.457 53 E N 1.387 121.725 120.200 0.230 0.000 2.266 53 E HA 0.677 5.016 4.350 -0.020 0.000 0.268 53 E C -1.638 174.952 176.600 -0.017 0.000 0.879 53 E CA -1.312 55.095 56.400 0.011 0.000 0.762 53 E CB 3.324 33.042 29.700 0.030 0.000 1.199 53 E HN 0.486 nan 8.360 nan 0.000 0.422 54 V N 2.640 122.459 119.914 -0.158 0.000 2.540 54 V HA 0.318 4.427 4.120 -0.020 0.000 0.302 54 V C -1.342 174.569 176.094 -0.304 0.000 1.035 54 V CA -0.852 61.388 62.300 -0.101 0.000 0.873 54 V CB 0.877 32.718 31.823 0.029 0.000 0.992 54 V HN 0.611 nan 8.190 nan 0.000 0.428 55 Y N 2.918 123.228 120.300 0.016 0.000 2.402 55 Y HA 0.727 5.262 4.550 -0.025 0.000 0.332 55 Y C 0.465 176.371 175.900 0.011 0.000 0.960 55 Y CA -0.399 57.710 58.100 0.015 0.000 1.228 55 Y CB 1.667 40.140 38.460 0.022 0.000 1.120 55 Y HN 0.729 nan 8.280 nan 0.000 0.491 56 A N 2.712 125.586 122.820 0.090 0.000 2.337 56 A HA 0.822 5.130 4.320 -0.020 0.000 0.329 56 A C -1.173 176.347 177.584 -0.106 0.000 1.146 56 A CA -0.722 51.329 52.037 0.023 0.000 0.800 56 A CB 1.024 20.066 19.000 0.069 0.000 1.220 56 A HN 0.473 nan 8.150 nan 0.000 0.472 57 V N 3.424 123.133 119.914 -0.341 0.000 2.325 57 V HA 0.315 4.423 4.120 -0.020 0.000 0.280 57 V C -0.298 175.570 176.094 -0.377 0.000 1.016 57 V CA -0.271 61.747 62.300 -0.469 0.000 0.818 57 V CB 0.661 31.900 31.823 -0.973 0.000 1.019 57 V HN 0.980 nan 8.190 nan 0.000 0.434 58 E N 3.392 123.497 120.200 -0.159 0.000 2.244 58 E HA 0.615 4.954 4.350 -0.020 0.000 0.266 58 E C -0.987 175.593 176.600 -0.034 0.000 0.914 58 E CA -0.918 55.427 56.400 -0.091 0.000 0.794 58 E CB 2.286 31.982 29.700 -0.007 0.000 1.210 58 E HN 0.468 nan 8.360 nan 0.000 0.414 59 Q N 0.897 120.683 119.800 -0.023 0.000 2.333 59 Q HA 0.306 4.634 4.340 -0.020 0.000 0.266 59 Q C -0.359 175.647 176.000 0.012 0.000 1.053 59 Q CA -0.619 55.192 55.803 0.013 0.000 0.890 59 Q CB 0.979 29.730 28.738 0.022 0.000 1.337 59 Q HN 0.475 nan 8.270 nan 0.000 0.474 60 E N 0.972 121.184 120.200 0.020 0.000 2.408 60 E HA -0.003 4.336 4.350 -0.020 0.000 0.259 60 E C -0.519 176.089 176.600 0.014 0.000 1.110 60 E CA 0.064 56.476 56.400 0.019 0.000 0.929 60 E CB 0.443 30.155 29.700 0.020 0.000 0.971 60 E HN 0.299 nan 8.360 nan 0.000 0.438 61 E N 2.403 122.613 120.200 0.017 0.000 1.842 61 E HA 0.045 4.383 4.350 -0.020 0.000 0.278 61 E C -0.662 175.943 176.600 0.008 0.000 1.171 61 E CA 0.299 56.707 56.400 0.012 0.000 1.127 61 E CB 0.066 29.777 29.700 0.019 0.000 1.100 61 E HN 0.103 nan 8.360 nan 0.000 0.456 62 K N 1.378 121.781 120.400 0.005 0.000 2.208 62 K HA 0.228 4.536 4.320 -0.020 0.000 0.247 62 K C -0.220 176.381 176.600 0.002 0.000 0.953 62 K CA -0.734 55.557 56.287 0.006 0.000 0.837 62 K CB 1.719 34.226 32.500 0.011 0.000 1.131 62 K HN 0.199 nan 8.250 nan 0.000 0.431 63 E N 0.159 120.362 120.200 0.004 0.000 2.414 63 E HA 0.038 4.376 4.350 -0.020 0.000 0.263 63 E C 0.712 177.315 176.600 0.005 0.000 1.000 63 E CA 0.931 57.333 56.400 0.004 0.000 0.914 63 E CB 0.454 30.158 29.700 0.008 0.000 0.948 63 E HN 0.842 nan 8.360 nan 0.000 0.444 64 G N 2.859 111.661 108.800 0.003 0.000 2.205 64 G HA2 -0.261 3.687 3.960 -0.020 0.000 0.261 64 G HA3 -0.261 3.687 3.960 -0.020 0.000 0.261 64 G C 0.235 175.135 174.900 0.000 0.000 0.980 64 G CA 0.396 45.498 45.100 0.005 0.000 0.632 64 G HN 0.599 nan 8.290 nan 0.000 0.533 65 D N -0.234 120.163 120.400 -0.005 0.000 2.432 65 D HA 0.756 5.384 4.640 -0.020 0.000 0.258 65 D C 0.453 176.735 176.300 -0.029 0.000 1.146 65 D CA -0.186 53.810 54.000 -0.007 0.000 1.015 65 D CB 0.916 41.716 40.800 0.000 0.000 1.107 65 D HN 0.233 nan 8.370 nan 0.000 0.529 66 L N 1.656 122.859 121.223 -0.033 0.000 2.445 66 L HA 0.389 4.717 4.340 -0.020 0.000 0.262 66 L C -0.524 176.288 176.870 -0.097 0.000 0.974 66 L CA -0.961 53.837 54.840 -0.071 0.000 0.822 66 L CB 2.145 44.190 42.059 -0.023 0.000 1.339 66 L HN 0.239 nan 8.230 nan 0.000 0.409 67 N N 1.525 120.039 118.700 -0.310 0.000 2.432 67 N HA 0.762 5.490 4.740 -0.020 0.000 0.292 67 N C -1.218 174.083 175.510 -0.348 0.000 1.193 67 N CA -0.281 52.494 53.050 -0.458 0.000 0.878 67 N CB 2.044 39.992 38.487 -0.899 0.000 1.252 67 N HN 0.415 nan 8.380 nan 0.000 0.520 68 F N -1.938 117.875 119.950 -0.228 0.000 2.641 68 F HA 0.879 5.424 4.527 0.030 0.000 0.308 68 F C -1.376 174.522 175.800 0.163 0.000 1.105 68 F CA -1.258 56.742 58.000 -0.001 0.000 0.964 68 F CB 1.151 40.158 39.000 0.012 0.000 1.294 68 F HN 0.493 nan 8.300 nan 0.000 0.442 69 A N 1.464 124.525 122.820 0.402 0.000 2.517 69 A HA 0.731 5.039 4.320 -0.020 0.000 0.297 69 A C -0.638 177.075 177.584 0.216 0.000 1.050 69 A CA -0.353 51.849 52.037 0.275 0.000 0.694 69 A CB 1.189 20.365 19.000 0.293 0.000 1.277 69 A HN 1.260 nan 8.150 nan 0.000 0.400 70 T N -0.427 114.231 114.554 0.173 0.000 2.922 70 T HA 0.756 5.095 4.350 -0.020 0.000 0.285 70 T C -0.007 174.644 174.700 -0.081 0.000 1.005 70 T CA -0.375 61.737 62.100 0.019 0.000 1.061 70 T CB 1.374 70.267 68.868 0.042 0.000 1.007 70 T HN 0.604 nan 8.240 nan 0.000 0.502 71 T N 1.534 115.806 114.554 -0.471 0.000 2.861 71 T HA 0.528 4.866 4.350 -0.020 0.000 0.287 71 T C -0.699 173.664 174.700 -0.562 0.000 1.003 71 T CA -0.645 61.141 62.100 -0.523 0.000 0.977 71 T CB 1.508 69.832 68.868 -0.907 0.000 0.996 71 T HN 0.602 nan 8.240 nan 0.000 0.448 72 V N 4.480 124.251 119.914 -0.238 0.000 2.293 72 V HA 0.394 4.502 4.120 -0.020 0.000 0.275 72 V C -0.165 175.792 176.094 -0.229 0.000 1.021 72 V CA -0.725 61.405 62.300 -0.283 0.000 0.815 72 V CB 1.080 32.766 31.823 -0.227 0.000 1.025 72 V HN 0.713 nan 8.190 nan 0.000 0.448 73 L N 5.994 127.138 121.223 -0.133 0.000 2.255 73 L HA 0.527 4.855 4.340 -0.020 0.000 0.289 73 L C -0.590 176.374 176.870 0.157 0.000 1.046 73 L CA -0.455 54.481 54.840 0.161 0.000 0.816 73 L CB 0.701 42.961 42.059 0.334 0.000 1.197 73 L HN 0.525 nan 8.230 nan 0.000 0.427 74 Y N 5.985 126.505 120.300 0.367 0.000 2.379 74 Y HA 0.187 4.728 4.550 -0.014 0.000 0.337 74 Y C -1.693 174.417 175.900 0.351 0.000 1.238 74 Y CA -1.636 56.666 58.100 0.338 0.000 1.405 74 Y CB 0.030 38.682 38.460 0.319 0.000 1.310 74 Y HN 0.485 nan 8.280 nan 0.000 0.569 75 P HA 0.374 nan 4.420 nan 0.000 0.275 75 P C -0.181 176.954 177.300 -0.275 0.000 1.227 75 P CA 0.039 63.200 63.100 0.102 0.000 0.781 75 P CB 1.494 33.246 31.700 0.087 0.000 0.906 76 G N 1.302 109.760 108.800 -0.571 0.000 2.321 76 G HA2 0.378 4.326 3.960 -0.020 0.000 0.298 76 G HA3 0.378 4.326 3.960 -0.020 0.000 0.298 76 G C -2.023 172.375 174.900 -0.836 0.000 1.385 76 G CA -0.756 43.584 45.100 -1.266 0.000 0.856 76 G HN 0.431 nan 8.290 nan 0.000 0.584 77 K N -0.844 119.186 120.400 -0.618 0.000 2.469 77 K HA 0.674 4.982 4.320 -0.020 0.000 0.254 77 K C -1.276 175.279 176.600 -0.076 0.000 0.939 77 K CA -0.888 55.269 56.287 -0.216 0.000 0.812 77 K CB 3.185 35.529 32.500 -0.260 0.000 1.301 77 K HN 0.325 nan 8.250 nan 0.000 0.433 78 V N 2.698 122.562 119.914 -0.083 0.000 2.326 78 V HA 0.414 4.523 4.120 -0.020 0.000 0.281 78 V C 0.746 176.819 176.094 -0.035 0.000 1.015 78 V CA 0.209 62.406 62.300 -0.171 0.000 0.823 78 V CB 0.282 31.691 31.823 -0.690 0.000 1.009 78 V HN 1.124 nan 8.190 nan 0.000 0.436 79 G N 5.806 114.589 108.800 -0.030 0.000 2.596 79 G HA2 -0.326 3.622 3.960 -0.020 0.000 0.304 79 G HA3 -0.326 3.622 3.960 -0.020 0.000 0.304 79 G C 0.773 175.638 174.900 -0.058 0.000 1.189 79 G CA 0.826 45.919 45.100 -0.011 0.000 0.986 79 G HN 0.623 nan 8.290 nan 0.000 0.548 80 K N 1.251 121.622 120.400 -0.048 0.000 2.379 80 K HA 0.227 4.535 4.320 -0.020 0.000 0.194 80 K C 0.949 177.436 176.600 -0.188 0.000 1.031 80 K CA 0.267 56.478 56.287 -0.127 0.000 1.037 80 K CB 0.362 32.811 32.500 -0.084 0.000 0.824 80 K HN 0.501 nan 8.250 nan 0.000 0.516 81 E N 0.932 121.119 120.200 -0.021 0.000 2.290 81 E HA 0.086 4.425 4.350 -0.020 0.000 0.277 81 E C -0.825 175.839 176.600 0.106 0.000 1.035 81 E CA -0.396 56.070 56.400 0.110 0.000 0.873 81 E CB 0.445 30.400 29.700 0.426 0.000 1.029 81 E HN -0.037 nan 8.360 nan 0.000 0.419 82 F N 3.104 123.199 119.950 0.242 0.000 2.563 82 F HA 0.013 4.530 4.527 -0.017 0.000 0.363 82 F C 0.822 176.877 175.800 0.426 0.000 1.123 82 F CA -0.379 57.766 58.000 0.241 0.000 1.307 82 F CB 0.314 39.427 39.000 0.188 0.000 1.115 82 F HN 0.403 nan 8.300 nan 0.000 0.592 83 F N 3.467 123.630 119.950 0.356 0.000 2.629 83 F HA 0.082 4.596 4.527 -0.022 0.000 0.369 83 F C 0.186 176.185 175.800 0.332 0.000 1.125 83 F CA -0.472 57.685 58.000 0.261 0.000 1.330 83 F CB -0.613 38.539 39.000 0.253 0.000 1.071 83 F HN 0.275 nan 8.300 nan 0.000 0.595 84 F N -1.265 118.986 119.950 0.502 0.000 2.745 84 F HA 0.622 5.136 4.527 -0.021 0.000 0.316 84 F C -0.618 175.203 175.800 0.035 0.000 1.155 84 F CA -1.916 56.216 58.000 0.220 0.000 0.937 84 F CB 0.195 39.261 39.000 0.109 0.000 1.361 84 F HN 0.331 nan 8.300 nan 0.000 0.472 85 T N -1.666 113.021 114.554 0.221 0.000 2.899 85 T HA 0.339 4.677 4.350 -0.020 0.000 0.284 85 T C 0.704 175.495 174.700 0.152 0.000 1.004 85 T CA -0.566 61.420 62.100 -0.190 0.000 1.043 85 T CB 1.520 70.169 68.868 -0.365 0.000 1.013 85 T HN 0.784 nan 8.240 nan 0.000 0.518 86 K N 1.233 121.735 120.400 0.170 0.000 2.059 86 K HA 0.115 4.423 4.320 -0.020 0.000 0.212 86 K C 1.202 177.959 176.600 0.262 0.000 1.050 86 K CA 1.428 57.748 56.287 0.054 0.000 0.927 86 K CB -0.866 31.653 32.500 0.030 0.000 0.714 86 K HN 1.147 nan 8.250 nan 0.000 0.447 87 G N 1.347 110.308 108.800 0.268 0.000 2.692 87 G HA2 -0.143 3.805 3.960 -0.020 0.000 0.686 87 G HA3 -0.143 3.805 3.960 -0.020 0.000 0.686 87 G C -1.025 173.980 174.900 0.175 0.000 1.243 87 G CA -0.292 44.893 45.100 0.142 0.000 0.782 87 G HN 0.518 nan 8.290 nan 0.000 0.625 88 H N -0.792 118.160 119.070 -0.197 0.000 3.037 88 H HA 0.666 5.207 4.556 -0.025 0.000 0.336 88 H C -1.271 173.732 175.328 -0.542 0.000 1.323 88 H CA -1.103 54.740 56.048 -0.341 0.000 1.159 88 H CB 0.834 30.272 29.762 -0.540 0.000 1.882 88 H HN 0.486 nan 8.280 nan 0.000 0.535 89 F N 0.359 120.227 119.950 -0.137 0.000 2.375 89 F HA 0.339 4.856 4.527 -0.018 0.000 0.317 89 F C 1.020 176.814 175.800 -0.011 0.000 1.124 89 F CA -0.337 57.577 58.000 -0.144 0.000 1.050 89 F CB 0.848 39.798 39.000 -0.082 0.000 1.314 89 F HN 0.475 nan 8.300 nan 0.000 0.511 90 H N -0.427 118.811 119.070 0.280 0.000 2.481 90 H HA 0.388 4.929 4.556 -0.024 0.000 0.339 90 H C 0.613 175.979 175.328 0.063 0.000 1.131 90 H CA -0.235 55.884 56.048 0.117 0.000 1.301 90 H CB 1.552 31.368 29.762 0.091 0.000 1.476 90 H HN 0.753 nan 8.280 nan 0.000 0.529 91 A N 3.209 126.112 122.820 0.138 0.000 1.883 91 A HA -0.142 4.167 4.320 -0.020 0.000 0.217 91 A C 0.812 178.431 177.584 0.057 0.000 1.186 91 A CA 1.225 53.304 52.037 0.071 0.000 0.624 91 A CB -0.211 18.812 19.000 0.039 0.000 0.822 91 A HN 0.637 nan 8.150 nan 0.000 0.444 92 K N 0.792 121.221 120.400 0.048 0.000 2.219 92 K HA 0.390 4.698 4.320 -0.020 0.000 0.280 92 K C 0.405 177.028 176.600 0.039 0.000 1.104 92 K CA -0.291 56.010 56.287 0.023 0.000 0.925 92 K CB 0.664 33.161 32.500 -0.005 0.000 1.261 92 K HN 0.366 nan 8.250 nan 0.000 0.445 93 L N 1.759 122.987 121.223 0.009 0.000 2.051 93 L HA -0.281 4.047 4.340 -0.020 0.000 0.214 93 L C 1.513 178.207 176.870 -0.293 0.000 1.076 93 L CA 1.619 56.427 54.840 -0.054 0.000 0.758 93 L CB -0.218 41.822 42.059 -0.032 0.000 0.890 93 L HN 0.683 nan 8.230 nan 0.000 0.433 94 D N -1.626 118.542 120.400 -0.387 0.000 2.319 94 D HA -0.036 4.592 4.640 -0.020 0.000 0.230 94 D C 0.597 176.805 176.300 -0.153 0.000 1.094 94 D CA -0.076 53.608 54.000 -0.527 0.000 0.856 94 D CB -0.165 40.417 40.800 -0.363 0.000 0.915 94 D HN -0.020 nan 8.370 nan 0.000 0.517 95 R N 0.823 121.316 120.500 -0.011 0.000 2.389 95 R HA 0.637 4.965 4.340 -0.020 0.000 0.295 95 R C 0.191 176.592 176.300 0.169 0.000 1.075 95 R CA -0.312 55.822 56.100 0.056 0.000 1.005 95 R CB 0.746 31.022 30.300 -0.041 0.000 0.987 95 R HN 0.198 nan 8.270 nan 0.000 0.452 96 A N 2.499 125.372 122.820 0.089 0.000 2.240 96 A HA 0.604 4.912 4.320 -0.020 0.000 0.292 96 A C -0.546 177.094 177.584 0.094 0.000 1.121 96 A CA -0.291 51.761 52.037 0.024 0.000 0.851 96 A CB 0.671 19.655 19.000 -0.025 0.000 1.167 96 A HN 0.690 nan 8.150 nan 0.000 0.503 97 E N -1.402 118.796 120.200 -0.003 0.000 2.413 97 E HA 0.532 4.870 4.350 -0.020 0.000 0.277 97 E C -1.919 174.731 176.600 0.084 0.000 0.958 97 E CA -0.703 55.767 56.400 0.116 0.000 0.779 97 E CB 2.429 32.240 29.700 0.186 0.000 1.278 97 E HN 0.339 nan 8.360 nan 0.000 0.456 98 V N 2.118 122.134 119.914 0.171 0.000 2.588 98 V HA 0.425 4.534 4.120 -0.020 0.000 0.304 98 V C -1.453 174.766 176.094 0.208 0.000 1.042 98 V CA -0.710 61.694 62.300 0.175 0.000 0.877 98 V CB 1.135 33.041 31.823 0.138 0.000 0.996 98 V HN 0.548 nan 8.190 nan 0.000 0.425 99 Y N 2.625 122.903 120.300 -0.036 0.000 2.485 99 Y HA 0.743 5.288 4.550 -0.008 0.000 0.345 99 Y C -0.131 175.745 175.900 -0.040 0.000 0.998 99 Y CA -1.022 57.051 58.100 -0.044 0.000 1.059 99 Y CB 2.411 40.746 38.460 -0.208 0.000 1.234 99 Y HN 0.338 nan 8.280 nan 0.000 0.461 100 V N 2.782 122.759 119.914 0.104 0.000 2.482 100 V HA 0.644 4.752 4.120 -0.020 0.000 0.295 100 V C -0.261 175.842 176.094 0.015 0.000 1.026 100 V CA -1.284 61.033 62.300 0.028 0.000 0.856 100 V CB 1.237 33.041 31.823 -0.030 0.000 1.001 100 V HN 0.903 nan 8.190 nan 0.000 0.424 101 A N 4.839 127.669 122.820 0.017 0.000 2.450 101 A HA 0.666 4.974 4.320 -0.020 0.000 0.255 101 A C 0.690 178.231 177.584 -0.071 0.000 1.096 101 A CA -0.019 52.035 52.037 0.029 0.000 0.778 101 A CB 0.380 19.471 19.000 0.152 0.000 1.031 101 A HN 0.909 nan 8.150 nan 0.000 0.494 102 L N 0.696 121.843 121.223 -0.125 0.000 2.547 102 L HA 0.341 4.670 4.340 -0.020 0.000 0.218 102 L C 0.872 177.683 176.870 -0.097 0.000 1.048 102 L CA 0.632 55.324 54.840 -0.246 0.000 0.859 102 L CB 0.147 41.980 42.059 -0.376 0.000 1.128 102 L HN 0.776 nan 8.230 nan 0.000 0.483 103 K N -0.741 119.648 120.400 -0.020 0.000 2.568 103 K HA 0.512 4.820 4.320 -0.020 0.000 0.273 103 K C -0.561 176.152 176.600 0.188 0.000 0.951 103 K CA 0.110 56.432 56.287 0.059 0.000 0.854 103 K CB 2.102 34.618 32.500 0.027 0.000 1.424 103 K HN 0.066 nan 8.250 nan 0.000 0.427 104 G N 2.086 110.994 108.800 0.179 0.000 2.725 104 G HA2 -0.156 3.792 3.960 -0.020 0.000 0.220 104 G HA3 -0.156 3.792 3.960 -0.020 0.000 0.220 104 G C -1.522 173.502 174.900 0.207 0.000 1.357 104 G CA -0.586 44.648 45.100 0.223 0.000 0.866 104 G HN 0.489 nan 8.290 nan 0.000 0.548 105 K N 0.305 120.730 120.400 0.042 0.000 2.463 105 K HA 0.685 4.993 4.320 -0.020 0.000 0.255 105 K C 0.345 176.582 176.600 -0.605 0.000 0.942 105 K CA -0.203 55.965 56.287 -0.200 0.000 0.814 105 K CB 1.946 34.369 32.500 -0.129 0.000 1.122 105 K HN 1.341 nan 8.250 nan 0.000 0.425 106 G N 0.683 108.867 108.800 -1.027 0.000 2.731 106 G HA2 0.788 4.736 3.960 -0.020 0.000 0.309 106 G HA3 0.788 4.736 3.960 -0.020 0.000 0.309 106 G C -1.110 173.303 174.900 -0.813 0.000 1.273 106 G CA -0.389 43.883 45.100 -1.380 0.000 0.798 106 G HN 0.719 nan 8.290 nan 0.000 0.509 107 G N -1.399 106.992 108.800 -0.683 0.000 2.441 107 G HA2 0.577 4.526 3.960 -0.020 0.000 0.294 107 G HA3 0.577 4.526 3.960 -0.020 0.000 0.294 107 G C -1.534 172.915 174.900 -0.752 0.000 1.393 107 G CA -0.336 44.227 45.100 -0.895 0.000 0.796 107 G HN 0.849 nan 8.290 nan 0.000 0.494 108 M N 0.760 119.805 119.600 -0.924 0.000 2.311 108 M HA 0.726 5.195 4.480 -0.020 0.000 0.325 108 M C -1.585 174.451 176.300 -0.439 0.000 1.061 108 M CA -1.015 53.933 55.300 -0.586 0.000 0.957 108 M CB 1.871 34.099 32.600 -0.620 0.000 1.646 108 M HN 0.507 nan 8.290 nan 0.000 0.434 109 L N 5.815 126.914 121.223 -0.207 0.000 2.275 109 L HA 0.647 4.975 4.340 -0.020 0.000 0.288 109 L C -1.824 174.958 176.870 -0.146 0.000 1.046 109 L CA -0.133 54.651 54.840 -0.092 0.000 0.805 109 L CB 1.256 43.168 42.059 -0.245 0.000 1.193 109 L HN 0.737 nan 8.230 nan 0.000 0.426 110 L N 4.876 126.120 121.223 0.035 0.000 2.370 110 L HA 0.736 5.065 4.340 -0.020 0.000 0.266 110 L C -0.711 176.419 176.870 0.432 0.000 1.002 110 L CA -0.357 54.608 54.840 0.209 0.000 0.818 110 L CB 2.046 44.120 42.059 0.025 0.000 1.325 110 L HN 0.741 nan 8.230 nan 0.000 0.418 111 Q N -0.316 119.737 119.800 0.421 0.000 2.391 111 Q HA 0.641 4.970 4.340 -0.020 0.000 0.279 111 Q C -1.023 174.932 176.000 -0.075 0.000 1.028 111 Q CA -0.932 54.989 55.803 0.197 0.000 0.836 111 Q CB 2.067 30.793 28.738 -0.020 0.000 1.414 111 Q HN 0.636 nan 8.270 nan 0.000 0.397 112 T N -1.721 112.609 114.554 -0.373 0.000 2.788 112 T HA 0.347 4.685 4.350 -0.020 0.000 0.280 112 T C -1.831 172.884 174.700 0.025 0.000 0.984 112 T CA -1.238 60.592 62.100 -0.451 0.000 0.972 112 T CB 0.479 68.947 68.868 -0.666 0.000 1.039 112 T HN 0.478 nan 8.240 nan 0.000 0.530 113 P HA -0.033 nan 4.420 nan 0.000 0.218 113 P C 0.943 178.215 177.300 -0.047 0.000 1.148 113 P CA 0.957 63.982 63.100 -0.124 0.000 0.822 113 P CB -0.028 31.524 31.700 -0.247 0.000 0.784 114 E N -1.666 118.498 120.200 -0.059 0.000 2.511 114 E HA 0.177 4.515 4.350 -0.020 0.000 0.196 114 E C 1.450 178.111 176.600 0.102 0.000 1.066 114 E CA 0.781 57.184 56.400 0.006 0.000 0.871 114 E CB -0.856 28.824 29.700 -0.034 0.000 0.863 114 E HN 0.190 nan 8.360 nan 0.000 0.520 115 G N 1.138 109.972 108.800 0.058 0.000 2.157 115 G HA2 -0.293 3.655 3.960 -0.020 0.000 0.239 115 G HA3 -0.293 3.655 3.960 -0.020 0.000 0.239 115 G C -0.096 174.700 174.900 -0.173 0.000 0.982 115 G CA 0.019 45.114 45.100 -0.009 0.000 0.650 115 G HN 0.366 nan 8.290 nan 0.000 0.527 116 D N 1.147 121.494 120.400 -0.088 0.000 2.425 116 D HA 0.597 5.225 4.640 -0.020 0.000 0.247 116 D C 0.564 176.880 176.300 0.027 0.000 1.147 116 D CA 1.083 55.054 54.000 -0.048 0.000 0.879 116 D CB 0.835 41.617 40.800 -0.029 0.000 1.179 116 D HN 0.852 nan 8.370 nan 0.000 0.456 117 A N 3.315 126.176 122.820 0.067 0.000 2.354 117 A HA 0.741 5.049 4.320 -0.020 0.000 0.321 117 A C -0.618 177.087 177.584 0.203 0.000 1.125 117 A CA -0.736 51.393 52.037 0.153 0.000 0.799 117 A CB 1.370 20.392 19.000 0.038 0.000 1.293 117 A HN 0.525 nan 8.150 nan 0.000 0.452 118 K N 0.557 121.077 120.400 0.199 0.000 2.523 118 K HA 0.414 4.722 4.320 -0.020 0.000 0.257 118 K C -1.885 174.780 176.600 0.108 0.000 0.932 118 K CA -0.400 55.947 56.287 0.100 0.000 0.812 118 K CB 1.384 33.853 32.500 -0.052 0.000 1.326 118 K HN 0.826 nan 8.250 nan 0.000 0.433 119 W N 7.474 128.712 121.300 -0.102 0.000 2.475 119 W HA 0.580 5.234 4.660 -0.008 0.000 0.317 119 W C -1.518 174.915 176.519 -0.144 0.000 1.046 119 W CA -0.877 56.391 57.345 -0.129 0.000 1.215 119 W CB 0.753 30.152 29.460 -0.101 0.000 1.335 119 W HN 0.435 nan 8.180 nan 0.000 0.471 120 I N 5.568 125.591 120.570 -0.911 0.000 2.439 120 I HA 0.078 4.236 4.170 -0.020 0.000 0.285 120 I C 0.400 175.866 176.117 -1.086 0.000 1.021 120 I CA -0.549 60.272 61.300 -0.799 0.000 1.091 120 I CB 1.964 39.641 38.000 -0.538 0.000 1.242 120 I HN 0.195 nan 8.210 nan 0.000 0.439 121 S N 6.910 122.132 115.700 -0.795 0.000 2.572 121 S HA 0.448 4.907 4.470 -0.020 0.000 0.279 121 S C -0.146 174.212 174.600 -0.403 0.000 1.341 121 S CA 0.001 57.857 58.200 -0.573 0.000 1.043 121 S CB 0.543 63.607 63.200 -0.227 0.000 0.887 121 S HN 0.454 nan 8.310 nan 0.000 0.516 122 M N 2.839 122.237 119.600 -0.336 0.000 2.204 122 M HA 0.314 4.783 4.480 -0.020 0.000 0.293 122 M C -0.541 175.723 176.300 -0.059 0.000 0.994 122 M CA -0.324 54.885 55.300 -0.152 0.000 0.925 122 M CB 1.908 34.499 32.600 -0.016 0.000 1.577 122 M HN 0.700 nan 8.290 nan 0.000 0.439 123 E N 2.417 122.613 120.200 -0.007 0.000 2.339 123 E HA 0.702 5.040 4.350 -0.020 0.000 0.262 123 E C -2.844 173.796 176.600 0.066 0.000 0.934 123 E CA -2.543 53.879 56.400 0.036 0.000 0.802 123 E CB 0.757 30.456 29.700 -0.003 0.000 1.275 123 E HN 0.191 nan 8.360 nan 0.000 0.427 124 P HA 0.013 nan 4.420 nan 0.000 0.260 124 P C 0.515 177.818 177.300 0.004 0.000 1.185 124 P CA 1.637 64.756 63.100 0.033 0.000 0.763 124 P CB 0.357 32.075 31.700 0.030 0.000 0.776 125 G N 1.839 110.627 108.800 -0.019 0.000 2.213 125 G HA2 -0.208 3.741 3.960 -0.020 0.000 0.226 125 G HA3 -0.208 3.741 3.960 -0.020 0.000 0.226 125 G C 0.325 175.213 174.900 -0.020 0.000 0.992 125 G CA -0.177 44.909 45.100 -0.023 0.000 0.632 125 G HN 0.562 nan 8.290 nan 0.000 0.511 126 T N 1.563 116.109 114.554 -0.014 0.000 2.853 126 T HA 0.454 4.792 4.350 -0.020 0.000 0.298 126 T C 0.348 175.033 174.700 -0.025 0.000 0.978 126 T CA 0.243 62.326 62.100 -0.029 0.000 1.152 126 T CB 1.909 70.752 68.868 -0.041 0.000 0.914 126 T HN 0.438 nan 8.240 nan 0.000 0.539 127 V N 5.304 125.200 119.914 -0.029 0.000 2.398 127 V HA 0.373 4.482 4.120 -0.020 0.000 0.286 127 V C 0.083 176.160 176.094 -0.028 0.000 1.026 127 V CA -0.696 61.598 62.300 -0.011 0.000 0.868 127 V CB 1.717 33.540 31.823 0.001 0.000 0.982 127 V HN 0.643 nan 8.190 nan 0.000 0.443 128 V N 5.275 125.170 119.914 -0.033 0.000 2.435 128 V HA 0.333 4.441 4.120 -0.020 0.000 0.290 128 V C -0.693 175.386 176.094 -0.026 0.000 1.030 128 V CA -0.804 61.436 62.300 -0.100 0.000 0.881 128 V CB 1.602 33.265 31.823 -0.268 0.000 0.983 128 V HN 0.794 nan 8.190 nan 0.000 0.445 129 Y N 4.939 125.148 120.300 -0.152 0.000 2.425 129 Y HA 0.518 5.045 4.550 -0.038 0.000 0.347 129 Y C -0.118 175.660 175.900 -0.203 0.000 0.976 129 Y CA -0.415 57.609 58.100 -0.126 0.000 1.190 129 Y CB 1.212 39.611 38.460 -0.102 0.000 1.136 129 Y HN 0.414 nan 8.280 nan 0.000 0.517 130 V N 10.082 129.622 119.914 -0.623 0.000 2.334 130 V HA 0.266 4.375 4.120 -0.020 0.000 0.267 130 V C -2.091 173.528 176.094 -0.790 0.000 1.040 130 V CA -1.851 60.067 62.300 -0.638 0.000 0.866 130 V CB 0.333 31.815 31.823 -0.569 0.000 1.019 130 V HN 0.719 nan 8.190 nan 0.000 0.468 131 P HA 0.309 nan 4.420 nan 0.000 0.274 131 P C -2.666 174.665 177.300 0.053 0.000 1.256 131 P CA -1.879 60.959 63.100 -0.437 0.000 0.795 131 P CB -0.125 31.575 31.700 -0.001 0.000 1.038 132 P HA -0.068 nan 4.420 nan 0.000 0.266 132 P C -0.480 176.962 177.300 0.237 0.000 1.193 132 P CA 0.846 63.977 63.100 0.053 0.000 0.770 132 P CB -0.251 31.445 31.700 -0.007 0.000 0.836 133 Y N -2.657 117.761 120.300 0.196 0.000 4.894 133 Y HA -0.205 4.335 4.550 -0.016 0.000 0.270 133 Y C -0.024 175.941 175.900 0.109 0.000 0.930 133 Y CA 0.710 58.873 58.100 0.104 0.000 1.814 133 Y CB -2.699 35.726 38.460 -0.059 0.000 1.235 133 Y HN 0.384 nan 8.280 nan 0.000 0.480 134 W N 1.652 123.054 121.300 0.170 0.000 2.316 134 W HA 0.730 5.381 4.660 -0.016 0.000 0.308 134 W C 0.437 176.884 176.519 -0.120 0.000 1.106 134 W CA -0.331 57.044 57.345 0.049 0.000 1.262 134 W CB 0.800 30.248 29.460 -0.020 0.000 1.233 134 W HN 0.203 nan 8.180 nan 0.000 0.447 135 A N 4.590 127.182 122.820 -0.380 0.000 2.425 135 A HA 0.475 4.783 4.320 -0.020 0.000 0.242 135 A C -0.242 177.201 177.584 -0.234 0.000 1.077 135 A CA 0.035 51.527 52.037 -0.909 0.000 0.781 135 A CB 0.120 17.863 19.000 -2.095 0.000 1.020 135 A HN 0.704 nan 8.150 nan 0.000 0.494 136 H N 0.033 118.942 119.070 -0.268 0.000 3.029 136 H HA 0.691 5.241 4.556 -0.010 0.000 0.358 136 H C -1.008 174.162 175.328 -0.263 0.000 1.129 136 H CA -0.823 55.084 56.048 -0.235 0.000 1.230 136 H CB 1.002 30.532 29.762 -0.385 0.000 1.827 136 H HN 0.845 nan 8.280 nan 0.000 0.530 137 R N 1.858 122.156 120.500 -0.337 0.000 2.621 137 R HA 0.438 4.767 4.340 -0.020 0.000 0.284 137 R C -1.153 174.975 176.300 -0.287 0.000 0.998 137 R CA -0.434 55.427 56.100 -0.400 0.000 0.895 137 R CB 2.048 31.813 30.300 -0.892 0.000 1.195 137 R HN 0.858 nan 8.270 nan 0.000 0.450 138 T N 0.017 114.504 114.554 -0.113 0.000 2.929 138 T HA 0.620 4.958 4.350 -0.020 0.000 0.284 138 T C -0.334 174.476 174.700 0.184 0.000 1.014 138 T CA -0.695 61.405 62.100 -0.000 0.000 1.051 138 T CB 1.827 70.737 68.868 0.069 0.000 1.028 138 T HN 0.237 nan 8.240 nan 0.000 0.485 139 V N 2.262 122.308 119.914 0.220 0.000 2.709 139 V HA 0.488 4.596 4.120 -0.020 0.000 0.308 139 V C -0.589 175.589 176.094 0.140 0.000 1.062 139 V CA -1.065 61.415 62.300 0.300 0.000 0.901 139 V CB 1.997 34.038 31.823 0.364 0.000 1.003 139 V HN 0.992 nan 8.190 nan 0.000 0.425 140 N N 4.132 122.958 118.700 0.210 0.000 2.462 140 N HA 0.341 5.069 4.740 -0.020 0.000 0.242 140 N C 0.222 175.588 175.510 -0.240 0.000 1.010 140 N CA -0.479 52.590 53.050 0.032 0.000 0.939 140 N CB 1.125 39.771 38.487 0.265 0.000 1.127 140 N HN 0.778 nan 8.380 nan 0.000 0.509 141 I N 0.543 120.801 120.570 -0.521 0.000 3.914 141 I HA 0.537 4.696 4.170 -0.020 0.000 0.333 141 I C 0.682 176.485 176.117 -0.523 0.000 1.449 141 I CA -0.614 60.033 61.300 -1.089 0.000 1.135 141 I CB 0.399 37.867 38.000 -0.886 0.000 1.073 141 I HN 0.260 nan 8.210 nan 0.000 0.401 142 G N 1.349 110.013 108.800 -0.227 0.000 3.075 142 G HA2 0.353 4.301 3.960 -0.020 0.000 0.253 142 G HA3 0.353 4.301 3.960 -0.020 0.000 0.253 142 G C -0.418 174.492 174.900 0.016 0.000 1.353 142 G CA 0.130 45.187 45.100 -0.072 0.000 1.051 142 G HN 0.328 nan 8.290 nan 0.000 0.553 143 D N -1.291 119.128 120.400 0.033 0.000 2.440 143 D HA 0.165 4.793 4.640 -0.020 0.000 0.216 143 D C 0.254 176.591 176.300 0.062 0.000 1.150 143 D CA 0.028 54.056 54.000 0.047 0.000 0.832 143 D CB 0.590 41.413 40.800 0.038 0.000 0.992 143 D HN 0.426 nan 8.370 nan 0.000 0.502 144 E N 0.229 120.473 120.200 0.073 0.000 2.359 144 E HA 0.464 4.803 4.350 -0.020 0.000 0.266 144 E C -2.745 173.925 176.600 0.116 0.000 0.920 144 E CA -2.528 53.928 56.400 0.093 0.000 0.788 144 E CB 1.908 31.654 29.700 0.078 0.000 1.279 144 E HN -0.127 nan 8.360 nan 0.000 0.438 145 P HA -0.061 nan 4.420 nan 0.000 0.265 145 P C -1.158 176.216 177.300 0.124 0.000 1.193 145 P CA 0.304 63.423 63.100 0.031 0.000 0.765 145 P CB 0.201 31.838 31.700 -0.105 0.000 0.823 146 F N 5.268 125.208 119.950 -0.017 0.000 2.411 146 F HA 0.537 5.058 4.527 -0.010 0.000 0.352 146 F C -0.792 175.019 175.800 0.020 0.000 1.123 146 F CA -1.172 56.858 58.000 0.050 0.000 1.044 146 F CB 0.246 39.318 39.000 0.120 0.000 1.135 146 F HN 0.129 nan 8.300 nan 0.000 0.461 147 I N 8.378 128.751 120.570 -0.329 0.000 2.436 147 I HA 0.465 4.623 4.170 -0.020 0.000 0.289 147 I C -1.013 174.855 176.117 -0.415 0.000 1.010 147 I CA -0.772 60.282 61.300 -0.411 0.000 1.098 147 I CB 1.591 39.464 38.000 -0.212 0.000 1.266 147 I HN 0.588 nan 8.210 nan 0.000 0.434 148 F N 5.196 124.904 119.950 -0.403 0.000 2.685 148 F HA 0.795 5.295 4.527 -0.045 0.000 0.315 148 F C -1.822 173.862 175.800 -0.193 0.000 1.126 148 F CA -1.340 56.460 58.000 -0.333 0.000 0.950 148 F CB 1.458 40.212 39.000 -0.409 0.000 1.360 148 F HN 0.231 nan 8.300 nan 0.000 0.469 149 L N 2.313 123.608 121.223 0.120 0.000 2.356 149 L HA 0.928 5.256 4.340 -0.020 0.000 0.277 149 L C -1.024 175.889 176.870 0.071 0.000 0.996 149 L CA -0.710 54.174 54.840 0.074 0.000 0.822 149 L CB 1.217 43.287 42.059 0.019 0.000 1.256 149 L HN 1.035 nan 8.230 nan 0.000 0.413 150 A N 5.273 128.125 122.820 0.053 0.000 2.355 150 A HA 0.896 5.204 4.320 -0.020 0.000 0.324 150 A C -1.173 176.545 177.584 0.224 0.000 1.117 150 A CA -0.470 51.506 52.037 -0.101 0.000 0.785 150 A CB 1.040 19.703 19.000 -0.561 0.000 1.254 150 A HN 0.614 nan 8.150 nan 0.000 0.453 151 I N 1.914 122.615 120.570 0.218 0.000 2.466 151 I HA 0.550 4.708 4.170 -0.020 0.000 0.289 151 I C -1.028 175.250 176.117 0.269 0.000 1.026 151 I CA -0.255 61.177 61.300 0.219 0.000 1.078 151 I CB 1.689 39.751 38.000 0.103 0.000 1.249 151 I HN 0.633 nan 8.210 nan 0.000 0.429 152 Y N 3.768 124.116 120.300 0.080 0.000 2.562 152 Y HA 0.801 5.328 4.550 -0.038 0.000 0.345 152 Y C -3.155 172.740 175.900 -0.008 0.000 1.045 152 Y CA -3.766 54.354 58.100 0.033 0.000 1.028 152 Y CB 0.675 39.166 38.460 0.052 0.000 1.297 152 Y HN 0.288 nan 8.280 nan 0.000 0.463 153 P HA 0.110 nan 4.420 nan 0.000 0.264 153 P C 0.337 177.585 177.300 -0.087 0.000 1.193 153 P CA 0.885 63.953 63.100 -0.054 0.000 0.763 153 P CB 1.124 32.795 31.700 -0.048 0.000 0.810 154 A N 4.005 126.764 122.820 -0.102 0.000 2.024 154 A HA -0.198 4.111 4.320 -0.020 0.000 0.220 154 A C 1.531 179.095 177.584 -0.033 0.000 1.164 154 A CA 2.012 54.000 52.037 -0.081 0.000 0.643 154 A CB -0.925 18.040 19.000 -0.058 0.000 0.806 154 A HN 0.630 nan 8.150 nan 0.000 0.451 155 D N -0.825 119.552 120.400 -0.038 0.000 2.339 155 D HA 0.322 4.950 4.640 -0.020 0.000 0.217 155 D C 1.447 177.710 176.300 -0.061 0.000 1.050 155 D CA 0.737 54.719 54.000 -0.031 0.000 0.856 155 D CB -0.353 40.436 40.800 -0.018 0.000 0.922 155 D HN 0.289 nan 8.370 nan 0.000 0.518 156 A N 0.980 123.726 122.820 -0.123 0.000 1.908 156 A HA 0.299 4.607 4.320 -0.020 0.000 0.218 156 A C 1.688 179.149 177.584 -0.206 0.000 1.181 156 A CA 1.489 53.376 52.037 -0.250 0.000 0.627 156 A CB -1.255 17.355 19.000 -0.650 0.000 0.818 156 A HN 0.718 nan 8.150 nan 0.000 0.445 157 G N -2.024 106.652 108.800 -0.207 0.000 2.806 157 G HA2 -0.129 3.820 3.960 -0.020 0.000 0.236 157 G HA3 -0.129 3.820 3.960 -0.020 0.000 0.236 157 G C -0.511 174.136 174.900 -0.421 0.000 1.387 157 G CA 0.190 45.181 45.100 -0.183 0.000 0.884 157 G HN 1.092 nan 8.290 nan 0.000 0.560 158 H N -0.214 118.804 119.070 -0.087 0.000 2.823 158 H HA 0.502 5.044 4.556 -0.024 0.000 0.332 158 H C -0.916 174.256 175.328 -0.258 0.000 0.980 158 H CA -0.336 55.498 56.048 -0.357 0.000 1.286 158 H CB 1.885 31.277 29.762 -0.615 0.000 1.541 158 H HN 0.537 nan 8.280 nan 0.000 0.521 159 D N 2.977 123.327 120.400 -0.084 0.000 2.467 159 D HA 0.064 4.692 4.640 -0.020 0.000 0.220 159 D C -0.104 176.203 176.300 0.011 0.000 1.103 159 D CA -0.205 53.812 54.000 0.029 0.000 0.886 159 D CB 0.307 41.173 40.800 0.111 0.000 1.025 159 D HN 0.534 nan 8.370 nan 0.000 0.514 160 Y N 1.906 122.336 120.300 0.216 0.000 2.347 160 Y HA 0.133 4.671 4.550 -0.020 0.000 0.294 160 Y C 2.484 178.497 175.900 0.188 0.000 1.117 160 Y CA 0.574 58.813 58.100 0.232 0.000 1.184 160 Y CB 0.007 38.600 38.460 0.222 0.000 1.047 160 Y HN 0.515 nan 8.280 nan 0.000 0.546 161 G N 0.020 108.991 108.800 0.285 0.000 2.574 161 G HA2 -0.343 3.606 3.960 -0.020 0.000 0.220 161 G HA3 -0.343 3.606 3.960 -0.020 0.000 0.220 161 G C 1.711 176.680 174.900 0.115 0.000 1.173 161 G CA 2.037 47.238 45.100 0.168 0.000 0.772 161 G HN 0.315 nan 8.290 nan 0.000 0.585 162 T N 1.533 116.159 114.554 0.119 0.000 2.635 162 T HA -0.153 4.185 4.350 -0.020 0.000 0.267 162 T C 2.331 177.086 174.700 0.092 0.000 1.040 162 T CA 1.376 63.531 62.100 0.092 0.000 1.156 162 T CB -0.151 68.786 68.868 0.116 0.000 0.863 162 T HN 0.129 nan 8.240 nan 0.000 0.430 163 I N 1.647 122.288 120.570 0.119 0.000 2.252 163 I HA -0.055 4.103 4.170 -0.020 0.000 0.245 163 I C 2.938 179.067 176.117 0.019 0.000 1.102 163 I CA 0.885 62.215 61.300 0.049 0.000 1.385 163 I CB -1.806 36.249 38.000 0.092 0.000 1.064 163 I HN 0.187 nan 8.210 nan 0.000 0.414 164 A N 0.296 123.136 122.820 0.034 0.000 1.940 164 A HA -0.213 4.096 4.320 -0.020 0.000 0.219 164 A C 2.325 179.763 177.584 -0.243 0.000 1.176 164 A CA 1.614 53.522 52.037 -0.216 0.000 0.631 164 A CB -0.502 18.501 19.000 0.004 0.000 0.814 164 A HN 0.463 nan 8.150 nan 0.000 0.446 165 E N -0.503 119.640 120.200 -0.095 0.000 2.033 165 E HA -0.107 4.232 4.350 -0.020 0.000 0.189 165 E C 1.407 177.967 176.600 -0.066 0.000 0.979 165 E CA 1.345 57.697 56.400 -0.079 0.000 0.802 165 E CB -0.034 29.642 29.700 -0.040 0.000 0.763 165 E HN 0.740 nan 8.360 nan 0.000 0.449 166 K N -0.382 120.010 120.400 -0.013 0.000 2.402 166 K HA 0.283 4.591 4.320 -0.020 0.000 0.204 166 K C 0.883 177.594 176.600 0.185 0.000 1.056 166 K CA 0.427 56.748 56.287 0.056 0.000 1.069 166 K CB 1.632 34.154 32.500 0.037 0.000 0.888 166 K HN 0.151 nan 8.250 nan 0.000 0.546 167 G N 2.076 110.928 108.800 0.087 0.000 2.645 167 G HA2 -0.300 3.649 3.960 -0.020 0.000 0.246 167 G HA3 -0.300 3.649 3.960 -0.020 0.000 0.246 167 G C -0.714 174.239 174.900 0.087 0.000 1.322 167 G CA -0.465 44.706 45.100 0.118 0.000 0.898 167 G HN 0.137 nan 8.290 nan 0.000 0.573 168 F N 0.676 120.567 119.950 -0.099 0.000 2.399 168 F HA 0.522 5.036 4.527 -0.022 0.000 0.328 168 F C 1.938 177.483 175.800 -0.424 0.000 1.084 168 F CA 0.307 58.166 58.000 -0.236 0.000 1.053 168 F CB 1.887 40.739 39.000 -0.248 0.000 1.209 168 F HN 0.641 nan 8.300 nan 0.000 0.502 169 S N -0.102 115.189 115.700 -0.681 0.000 2.507 169 S HA 0.043 4.502 4.470 -0.020 0.000 0.235 169 S C 0.380 174.746 174.600 -0.390 0.000 0.988 169 S CA 0.543 58.071 58.200 -1.120 0.000 0.944 169 S CB -0.345 61.870 63.200 -1.642 0.000 0.762 169 S HN 0.364 nan 8.310 nan 0.000 0.526 170 K N 1.145 121.442 120.400 -0.171 0.000 2.385 170 K HA 0.654 4.962 4.320 -0.020 0.000 0.248 170 K C -0.360 176.211 176.600 -0.049 0.000 0.955 170 K CA -0.813 55.423 56.287 -0.085 0.000 0.816 170 K CB 2.117 34.571 32.500 -0.075 0.000 1.250 170 K HN 0.391 nan 8.250 nan 0.000 0.434 171 I N -2.491 118.058 120.570 -0.034 0.000 3.002 171 I HA 0.642 4.801 4.170 -0.020 0.000 0.310 171 I C -0.644 175.451 176.117 -0.037 0.000 1.087 171 I CA -1.298 60.002 61.300 -0.000 0.000 1.017 171 I CB 2.149 40.196 38.000 0.078 0.000 1.226 171 I HN 0.047 nan 8.210 nan 0.000 0.443 172 V N 4.709 124.640 119.914 0.028 0.000 2.407 172 V HA 0.560 4.669 4.120 -0.020 0.000 0.291 172 V C -0.046 176.143 176.094 0.159 0.000 1.018 172 V CA -0.367 61.925 62.300 -0.014 0.000 0.842 172 V CB 1.050 32.808 31.823 -0.110 0.000 0.996 172 V HN 0.735 nan 8.190 nan 0.000 0.426 173 I N 0.753 121.362 120.570 0.064 0.000 3.108 173 I HA 0.792 4.950 4.170 -0.020 0.000 0.312 173 I C -0.521 175.547 176.117 -0.081 0.000 1.095 173 I CA -0.981 60.279 61.300 -0.065 0.000 1.000 173 I CB 2.478 40.448 38.000 -0.049 0.000 1.229 173 I HN 0.586 nan 8.210 nan 0.000 0.454 174 E N 1.962 121.977 120.200 -0.309 0.000 2.133 174 E HA 0.373 4.711 4.350 -0.020 0.000 0.274 174 E C -1.269 175.277 176.600 -0.091 0.000 0.930 174 E CA -0.410 55.894 56.400 -0.160 0.000 0.770 174 E CB 1.281 30.802 29.700 -0.298 0.000 1.104 174 E HN 0.659 nan 8.360 nan 0.000 0.403 175 E N 3.968 124.150 120.200 -0.030 0.000 2.265 175 E HA 0.210 4.548 4.350 -0.020 0.000 0.262 175 E C -1.158 175.435 176.600 -0.010 0.000 0.889 175 E CA -0.483 55.902 56.400 -0.026 0.000 0.789 175 E CB 0.710 30.398 29.700 -0.021 0.000 1.221 175 E HN 0.773 nan 8.360 nan 0.000 0.414 176 N N 2.702 121.394 118.700 -0.012 0.000 2.738 176 N HA -0.258 4.470 4.740 -0.020 0.000 0.249 176 N C 0.567 176.080 175.510 0.004 0.000 1.047 176 N CA 0.318 53.365 53.050 -0.004 0.000 0.707 176 N CB -0.880 37.606 38.487 -0.003 0.000 0.937 176 N HN 0.916 nan 8.380 nan 0.000 0.545 177 G N -0.943 107.862 108.800 0.008 0.000 2.168 177 G HA2 -0.352 3.596 3.960 -0.020 0.000 0.263 177 G HA3 -0.352 3.596 3.960 -0.020 0.000 0.263 177 G C -0.270 174.656 174.900 0.043 0.000 0.977 177 G CA 0.980 46.094 45.100 0.025 0.000 0.659 177 G HN 0.628 nan 8.290 nan 0.000 0.533 178 E N -0.354 119.870 120.200 0.040 0.000 2.238 178 E HA 0.536 4.875 4.350 -0.020 0.000 0.267 178 E C -0.368 176.277 176.600 0.074 0.000 0.887 178 E CA -1.065 55.363 56.400 0.047 0.000 0.769 178 E CB 2.744 32.456 29.700 0.020 0.000 1.187 178 E HN 0.059 nan 8.360 nan 0.000 0.416 179 V N 3.058 123.025 119.914 0.088 0.000 2.488 179 V HA 0.149 4.257 4.120 -0.020 0.000 0.277 179 V C 0.083 176.169 176.094 -0.013 0.000 1.046 179 V CA 0.052 62.423 62.300 0.119 0.000 0.986 179 V CB 0.196 32.039 31.823 0.033 0.000 0.989 179 V HN 0.530 nan 8.190 nan 0.000 0.475 180 K N 3.814 124.193 120.400 -0.034 0.000 2.422 180 K HA 0.693 5.001 4.320 -0.020 0.000 0.251 180 K C -1.573 174.910 176.600 -0.196 0.000 0.933 180 K CA -0.867 55.352 56.287 -0.112 0.000 0.798 180 K CB 2.756 35.221 32.500 -0.059 0.000 1.238 180 K HN 0.341 nan 8.250 nan 0.000 0.428 181 V N 2.992 122.747 119.914 -0.265 0.000 2.347 181 V HA 0.371 4.479 4.120 -0.020 0.000 0.280 181 V C -0.104 175.902 176.094 -0.148 0.000 1.021 181 V CA -0.669 61.453 62.300 -0.296 0.000 0.847 181 V CB 1.096 32.652 31.823 -0.445 0.000 0.990 181 V HN 0.643 nan 8.190 nan 0.000 0.444 182 V N 1.046 120.901 119.914 -0.098 0.000 3.160 182 V HA 0.702 4.810 4.120 -0.020 0.000 0.310 182 V C -0.661 175.415 176.094 -0.030 0.000 1.181 182 V CA -1.152 61.118 62.300 -0.049 0.000 1.047 182 V CB 2.170 33.976 31.823 -0.028 0.000 1.068 182 V HN 0.568 nan 8.190 nan 0.000 0.441 183 D N 2.557 122.953 120.400 -0.007 0.000 2.472 183 D HA 0.141 4.769 4.640 -0.020 0.000 0.237 183 D C -0.047 176.279 176.300 0.042 0.000 1.141 183 D CA 0.728 54.736 54.000 0.014 0.000 0.875 183 D CB 0.210 41.039 40.800 0.048 0.000 1.192 183 D HN 0.728 nan 8.370 nan 0.000 0.450 184 N N 2.520 121.256 118.700 0.060 0.000 2.411 184 N HA 0.118 4.847 4.740 -0.020 0.000 0.259 184 N C -1.921 173.690 175.510 0.169 0.000 1.103 184 N CA -1.733 51.386 53.050 0.114 0.000 0.954 184 N CB 1.243 39.812 38.487 0.136 0.000 1.085 184 N HN 0.037 nan 8.380 nan 0.000 0.485 185 P HA -0.082 nan 4.420 nan 0.000 0.218 185 P C 0.493 177.867 177.300 0.123 0.000 1.149 185 P CA 1.131 64.300 63.100 0.116 0.000 0.817 185 P CB 0.160 31.910 31.700 0.083 0.000 0.785 186 R N -2.306 118.272 120.500 0.131 0.000 2.363 186 R HA 0.107 4.435 4.340 -0.020 0.000 0.236 186 R C 0.321 176.707 176.300 0.142 0.000 0.966 186 R CA -0.394 55.769 56.100 0.105 0.000 1.100 186 R CB -0.816 29.530 30.300 0.077 0.000 1.125 186 R HN 0.192 nan 8.270 nan 0.000 0.514 187 W N 0.000 121.305 121.300 0.008 0.000 2.388 187 W HA 0.000 4.649 4.660 -0.018 0.000 0.303 187 W CA 0.000 57.345 57.345 0.000 0.000 1.226 187 W CB 0.000 29.467 29.460 0.012 0.000 1.126 187 W HN 0.000 nan 8.180 nan 0.000 0.535