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 2vhs_1_B DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGASYAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDV GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFSSDcSSSS LNHAMLVVGY GFISXXXXXQ KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.608 177.584 0.039 0.000 1.274 1 A CA 0.000 52.059 52.037 0.036 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 P HA 0.399 nan 4.420 nan 0.000 0.271 2 P C 0.567 177.925 177.300 0.096 0.000 1.218 2 P CA -0.356 62.755 63.100 0.019 0.000 0.780 2 P CB 1.074 32.733 31.700 -0.067 0.000 0.901 3 R N 0.339 120.875 120.500 0.061 0.000 2.153 3 R HA 0.088 4.787 4.340 0.598 0.000 0.218 3 R C 0.061 176.484 176.300 0.205 0.000 1.072 3 R CA 0.701 56.862 56.100 0.101 0.000 0.990 3 R CB 0.262 30.560 30.300 -0.003 0.000 0.889 3 R HN 0.496 nan 8.270 nan 0.000 0.452 4 S N -0.431 115.274 115.700 0.009 0.000 2.538 4 S HA 0.490 5.319 4.470 0.598 0.000 0.288 4 S C -1.275 173.039 174.600 -0.477 0.000 1.108 4 S CA -0.759 57.317 58.200 -0.206 0.000 0.971 4 S CB 2.851 65.994 63.200 -0.095 0.000 1.041 4 S HN -0.128 nan 8.310 nan 0.000 0.483 5 V N 2.418 121.863 119.914 -0.783 0.000 2.686 5 V HA 0.613 5.091 4.120 0.598 0.000 0.306 5 V C -1.314 174.438 176.094 -0.571 0.000 1.065 5 V CA -0.614 61.214 62.300 -0.788 0.000 0.894 5 V CB 2.147 33.355 31.823 -1.024 0.000 1.004 5 V HN 0.901 nan 8.190 nan 0.000 0.424 6 D N 2.585 122.669 120.400 -0.527 0.000 2.323 6 D HA 0.257 5.256 4.640 0.598 0.000 0.242 6 D C 0.134 176.250 176.300 -0.308 0.000 1.347 6 D CA -0.446 53.368 54.000 -0.311 0.000 0.988 6 D CB 0.927 41.611 40.800 -0.192 0.000 1.314 6 D HN 0.486 nan 8.370 nan 0.000 0.564 7 W N 2.423 123.642 121.300 -0.135 0.000 2.468 7 W HA -0.014 4.998 4.660 0.587 0.000 0.262 7 W C 2.139 178.609 176.519 -0.081 0.000 1.241 7 W CA 0.027 57.261 57.345 -0.185 0.000 1.232 7 W CB 0.161 29.484 29.460 -0.229 0.000 1.124 7 W HN 0.280 nan 8.180 nan 0.000 0.597 8 R N 0.514 121.087 120.500 0.122 0.000 2.105 8 R HA -0.167 4.532 4.340 0.598 0.000 0.239 8 R C 1.632 177.949 176.300 0.029 0.000 1.135 8 R CA 1.576 57.714 56.100 0.065 0.000 0.967 8 R CB -0.499 29.789 30.300 -0.020 0.000 0.861 8 R HN 0.360 nan 8.270 nan 0.000 0.442 9 E N 0.318 120.511 120.200 -0.012 0.000 2.338 9 E HA -0.103 4.606 4.350 0.598 0.000 0.197 9 E C 1.206 177.827 176.600 0.034 0.000 1.007 9 E CA 0.645 57.034 56.400 -0.018 0.000 0.849 9 E CB 0.223 29.881 29.700 -0.071 0.000 0.774 9 E HN 0.167 nan 8.360 nan 0.000 0.506 10 K N -0.673 119.788 120.400 0.101 0.000 2.358 10 K HA 0.116 4.795 4.320 0.598 0.000 0.200 10 K C 0.901 177.631 176.600 0.217 0.000 1.030 10 K CA 0.572 57.001 56.287 0.237 0.000 1.097 10 K CB 1.563 34.280 32.500 0.363 0.000 0.862 10 K HN 0.216 nan 8.250 nan 0.000 0.534 11 G N 1.212 110.012 108.800 0.000 0.000 2.141 11 G HA2 -0.280 4.038 3.960 0.598 0.000 0.231 11 G HA3 -0.280 4.038 3.960 0.598 0.000 0.231 11 G C 0.388 174.776 174.900 -0.854 0.000 0.984 11 G CA -0.103 44.758 45.100 -0.398 0.000 0.660 11 G HN 0.263 nan 8.290 nan 0.000 0.525 12 Y N -0.194 119.781 120.300 -0.542 0.000 2.511 12 Y HA 0.421 5.332 4.550 0.602 0.000 0.279 12 Y C 1.331 177.128 175.900 -0.171 0.000 1.157 12 Y CA 0.481 58.343 58.100 -0.396 0.000 1.300 12 Y CB 0.748 39.144 38.460 -0.106 0.000 1.052 12 Y HN 0.198 nan 8.280 nan 0.000 0.529 13 V N 0.656 120.591 119.914 0.036 0.000 2.483 13 V HA 0.268 4.747 4.120 0.598 0.000 0.297 13 V C 0.111 176.249 176.094 0.073 0.000 1.027 13 V CA -1.228 61.133 62.300 0.101 0.000 0.855 13 V CB 1.435 33.371 31.823 0.188 0.000 0.995 13 V HN 0.179 nan 8.190 nan 0.000 0.424 14 T N 3.642 118.240 114.554 0.074 0.000 2.828 14 T HA 0.470 5.178 4.350 0.598 0.000 0.290 14 T C -2.364 172.398 174.700 0.103 0.000 1.019 14 T CA -1.452 60.689 62.100 0.070 0.000 1.031 14 T CB 0.803 69.706 68.868 0.058 0.000 1.001 14 T HN 0.441 nan 8.240 nan 0.000 0.531 15 P HA 0.148 nan 4.420 nan 0.000 0.269 15 P C -0.354 177.001 177.300 0.092 0.000 1.211 15 P CA -0.532 62.635 63.100 0.111 0.000 0.781 15 P CB 0.188 31.942 31.700 0.089 0.000 0.877 16 V N 2.543 122.508 119.914 0.085 0.000 2.599 16 V HA -0.020 4.458 4.120 0.598 0.000 0.300 16 V C 0.908 177.014 176.094 0.020 0.000 1.034 16 V CA 0.725 63.028 62.300 0.006 0.000 1.115 16 V CB -0.352 31.457 31.823 -0.023 0.000 0.934 16 V HN 0.483 nan 8.190 nan 0.000 0.485 17 K N 3.406 123.803 120.400 -0.006 0.000 2.288 17 K HA 0.486 5.164 4.320 0.598 0.000 0.234 17 K C -0.340 176.186 176.600 -0.123 0.000 1.037 17 K CA -0.984 55.311 56.287 0.013 0.000 0.914 17 K CB 0.819 33.425 32.500 0.176 0.000 1.197 17 K HN 0.544 nan 8.250 nan 0.000 0.471 18 N N 1.572 120.192 118.700 -0.134 0.000 2.519 18 N HA 0.010 5.108 4.740 0.598 0.000 0.286 18 N C -0.013 175.352 175.510 -0.243 0.000 1.079 18 N CA -0.221 52.729 53.050 -0.167 0.000 0.878 18 N CB 1.505 39.990 38.487 -0.004 0.000 1.375 18 N HN 0.663 nan 8.380 nan 0.000 0.514 19 Q N 2.464 121.943 119.800 -0.535 0.000 2.436 19 Q HA 0.153 4.851 4.340 0.598 0.000 0.209 19 Q C 0.984 177.099 176.000 0.192 0.000 0.965 19 Q CA 0.704 56.294 55.803 -0.355 0.000 0.910 19 Q CB -0.021 28.418 28.738 -0.499 0.000 0.980 19 Q HN 0.685 nan 8.270 nan 0.000 0.491 20 G N 1.857 110.701 108.800 0.073 0.000 2.566 20 G HA2 -0.381 3.938 3.960 0.598 0.000 0.280 20 G HA3 -0.381 3.938 3.960 0.598 0.000 0.280 20 G C 0.107 175.010 174.900 0.005 0.000 1.225 20 G CA 0.367 45.497 45.100 0.049 0.000 0.966 20 G HN 0.494 nan 8.290 nan 0.000 0.560 21 Q N -0.703 119.098 119.800 0.002 0.000 2.247 21 Q HA 0.278 4.976 4.340 0.598 0.000 0.205 21 Q C 0.866 176.879 176.000 0.021 0.000 0.896 21 Q CA 0.323 56.114 55.803 -0.021 0.000 0.950 21 Q CB 0.511 29.225 28.738 -0.039 0.000 1.054 21 Q HN 0.608 nan 8.270 nan 0.000 0.482 22 c N 0.561 119.209 118.600 0.080 0.000 2.307 22 c HA 0.590 5.519 4.570 0.598 0.000 0.340 22 c C 1.359 175.543 174.090 0.157 0.000 1.275 22 c CA -0.505 55.895 56.329 0.118 0.000 1.811 22 c CB 0.085 42.688 42.510 0.155 0.000 2.372 22 c HN 0.583 nan 8.230 nan 0.000 0.531 23 G N 4.718 113.600 108.800 0.137 0.000 3.316 23 G HA2 0.451 4.770 3.960 0.598 0.000 0.255 23 G HA3 0.451 4.770 3.960 0.598 0.000 0.255 23 G C 0.579 175.614 174.900 0.226 0.000 0.880 23 G CA 0.405 45.601 45.100 0.159 0.000 1.956 23 G HN 1.382 nan 8.290 nan 0.000 0.634 24 A N 0.902 123.847 122.820 0.207 0.000 2.749 24 A HA 0.458 5.137 4.320 0.598 0.000 0.299 24 A C 1.965 179.530 177.584 -0.033 0.000 1.105 24 A CA 0.504 52.582 52.037 0.068 0.000 0.987 24 A CB -0.102 18.907 19.000 0.015 0.000 1.180 24 A HN 0.707 nan 8.150 nan 0.000 0.528 25 S N 0.086 115.823 115.700 0.063 0.000 2.402 25 S HA -0.319 4.510 4.470 0.598 0.000 0.233 25 S C 1.882 176.411 174.600 -0.120 0.000 1.030 25 S CA 1.762 59.920 58.200 -0.069 0.000 1.003 25 S CB -1.140 61.870 63.200 -0.316 0.000 0.813 25 S HN 1.024 nan 8.310 nan 0.000 0.477 26 Y N 1.906 122.150 120.300 -0.093 0.000 2.207 26 Y HA 0.109 5.017 4.550 0.596 0.000 0.287 26 Y C 2.509 178.307 175.900 -0.170 0.000 1.156 26 Y CA 0.309 58.311 58.100 -0.163 0.000 1.182 26 Y CB -1.204 37.151 38.460 -0.174 0.000 0.979 26 Y HN 0.316 nan 8.280 nan 0.000 0.521 27 A N 0.365 122.590 122.820 -0.993 0.000 1.929 27 A HA -0.028 4.650 4.320 0.598 0.000 0.216 27 A C 1.918 179.182 177.584 -0.535 0.000 1.176 27 A CA 1.354 52.922 52.037 -0.782 0.000 0.628 27 A CB -1.296 17.134 19.000 -0.950 0.000 0.816 27 A HN 0.500 nan 8.150 nan 0.000 0.444 28 F N -0.125 119.586 119.950 -0.399 0.000 2.163 28 F HA -0.090 4.796 4.527 0.597 0.000 0.297 28 F C 2.939 178.609 175.800 -0.217 0.000 1.094 28 F CA 1.419 59.241 58.000 -0.297 0.000 1.290 28 F CB -0.484 38.329 39.000 -0.311 0.000 1.017 28 F HN 0.249 nan 8.300 nan 0.000 0.483 29 S N -0.026 115.640 115.700 -0.056 0.000 2.368 29 S HA -0.201 4.628 4.470 0.598 0.000 0.225 29 S C 2.289 176.874 174.600 -0.026 0.000 1.030 29 S CA 1.267 59.427 58.200 -0.066 0.000 0.999 29 S CB -0.532 62.598 63.200 -0.117 0.000 0.844 29 S HN 0.298 nan 8.310 nan 0.000 0.459 30 A N 0.811 123.566 122.820 -0.110 0.000 1.898 30 A HA -0.048 4.630 4.320 0.598 0.000 0.216 30 A C 2.472 180.121 177.584 0.109 0.000 1.181 30 A CA 2.260 54.260 52.037 -0.061 0.000 0.620 30 A CB -1.617 17.183 19.000 -0.334 0.000 0.819 30 A HN 0.769 nan 8.150 nan 0.000 0.442 31 T N -2.467 112.064 114.554 -0.038 0.000 2.788 31 T HA 0.009 4.718 4.350 0.598 0.000 0.268 31 T C 1.909 176.627 174.700 0.029 0.000 1.044 31 T CA 1.599 63.684 62.100 -0.024 0.000 1.139 31 T CB -0.956 67.822 68.868 -0.150 0.000 0.867 31 T HN 0.413 nan 8.240 nan 0.000 0.454 32 G N 1.510 110.329 108.800 0.031 0.000 2.446 32 G HA2 0.009 4.328 3.960 0.598 0.000 0.217 32 G HA3 0.009 4.328 3.960 0.598 0.000 0.217 32 G C 1.944 176.897 174.900 0.088 0.000 1.168 32 G CA 0.970 46.106 45.100 0.060 0.000 0.771 32 G HN 0.751 nan 8.290 nan 0.000 0.551 33 A N 0.344 123.244 122.820 0.133 0.000 1.898 33 A HA 0.143 4.821 4.320 0.598 0.000 0.216 33 A C 2.457 180.093 177.584 0.087 0.000 1.181 33 A CA 1.247 53.366 52.037 0.137 0.000 0.620 33 A CB -0.394 18.758 19.000 0.253 0.000 0.819 33 A HN 0.350 nan 8.150 nan 0.000 0.442 34 L N -0.812 120.486 121.223 0.125 0.000 2.093 34 L HA -0.194 4.505 4.340 0.598 0.000 0.208 34 L C 2.563 179.464 176.870 0.051 0.000 1.085 34 L CA 1.521 56.404 54.840 0.072 0.000 0.755 34 L CB -0.517 41.617 42.059 0.124 0.000 0.904 34 L HN 0.458 nan 8.230 nan 0.000 0.435 35 E N -0.107 120.128 120.200 0.058 0.000 2.085 35 E HA -0.210 4.498 4.350 0.598 0.000 0.194 35 E C 2.180 178.804 176.600 0.040 0.000 0.994 35 E CA 1.205 57.634 56.400 0.049 0.000 0.801 35 E CB -0.330 29.398 29.700 0.046 0.000 0.743 35 E HN 0.567 nan 8.360 nan 0.000 0.453 36 G N 0.659 109.486 108.800 0.044 0.000 2.433 36 G HA2 -0.264 4.055 3.960 0.598 0.000 0.216 36 G HA3 -0.264 4.055 3.960 0.598 0.000 0.216 36 G C 1.511 176.405 174.900 -0.009 0.000 1.186 36 G CA 0.425 45.559 45.100 0.057 0.000 0.779 36 G HN 0.083 nan 8.290 nan 0.000 0.543 37 Q N -0.251 119.543 119.800 -0.009 0.000 2.119 37 Q HA 0.077 4.776 4.340 0.598 0.000 0.201 37 Q C 2.705 178.680 176.000 -0.042 0.000 0.972 37 Q CA 0.624 56.409 55.803 -0.031 0.000 0.847 37 Q CB -0.383 28.339 28.738 -0.027 0.000 0.903 37 Q HN 0.359 nan 8.270 nan 0.000 0.433 38 M N -0.592 118.997 119.600 -0.019 0.000 2.117 38 M HA -0.113 4.725 4.480 0.598 0.000 0.262 38 M C 2.041 178.309 176.300 -0.053 0.000 1.065 38 M CA 1.038 56.326 55.300 -0.021 0.000 1.114 38 M CB -1.064 31.545 32.600 0.014 0.000 1.361 38 M HN 0.142 nan 8.290 nan 0.000 0.408 39 F N 1.061 120.878 119.950 -0.221 0.000 2.134 39 F HA -0.194 4.693 4.527 0.601 0.000 0.299 39 F C 2.654 178.224 175.800 -0.384 0.000 1.097 39 F CA 1.724 59.532 58.000 -0.321 0.000 1.264 39 F CB -0.364 38.353 39.000 -0.471 0.000 1.001 39 F HN 0.074 nan 8.300 nan 0.000 0.479 40 R N 0.657 120.952 120.500 -0.341 0.000 2.117 40 R HA -0.240 4.458 4.340 0.598 0.000 0.243 40 R C 2.359 178.536 176.300 -0.205 0.000 1.143 40 R CA 2.040 57.993 56.100 -0.245 0.000 0.968 40 R CB -0.340 29.930 30.300 -0.050 0.000 0.863 40 R HN 0.354 nan 8.270 nan 0.000 0.444 41 K N -0.693 119.602 120.400 -0.174 0.000 2.098 41 K HA -0.056 4.622 4.320 0.598 0.000 0.203 41 K C 1.640 178.141 176.600 -0.164 0.000 1.051 41 K CA 1.688 57.898 56.287 -0.128 0.000 0.957 41 K CB 0.180 32.632 32.500 -0.080 0.000 0.738 41 K HN 0.330 nan 8.250 nan 0.000 0.447 42 T N -4.278 110.148 114.554 -0.215 0.000 2.985 42 T HA 0.228 4.937 4.350 0.598 0.000 0.254 42 T C 1.209 175.734 174.700 -0.291 0.000 1.021 42 T CA 0.454 62.438 62.100 -0.193 0.000 0.957 42 T CB 0.685 69.480 68.868 -0.122 0.000 1.047 42 T HN 0.337 nan 8.240 nan 0.000 0.511 43 G N 1.854 110.311 108.800 -0.573 0.000 2.155 43 G HA2 -0.257 4.061 3.960 0.598 0.000 0.257 43 G HA3 -0.257 4.061 3.960 0.598 0.000 0.257 43 G C 0.013 174.618 174.900 -0.491 0.000 0.983 43 G CA 0.054 44.664 45.100 -0.818 0.000 0.676 43 G HN 0.705 nan 8.290 nan 0.000 0.528 44 R N -0.781 119.581 120.500 -0.229 0.000 2.439 44 R HA 0.561 5.259 4.340 0.598 0.000 0.310 44 R C -0.735 175.722 176.300 0.263 0.000 0.955 44 R CA -0.961 55.185 56.100 0.077 0.000 0.853 44 R CB 1.727 32.041 30.300 0.023 0.000 1.171 44 R HN 0.160 nan 8.270 nan 0.000 0.449 45 L N 5.501 126.940 121.223 0.360 0.000 2.261 45 L HA 0.470 5.169 4.340 0.598 0.000 0.289 45 L C -1.043 175.896 176.870 0.115 0.000 1.059 45 L CA 0.138 55.106 54.840 0.213 0.000 0.816 45 L CB 0.567 42.657 42.059 0.052 0.000 1.191 45 L HN 0.556 nan 8.230 nan 0.000 0.431 46 I N 3.947 124.571 120.570 0.091 0.000 2.447 46 I HA 0.250 4.779 4.170 0.598 0.000 0.287 46 I C 0.085 176.238 176.117 0.060 0.000 1.023 46 I CA -0.594 60.749 61.300 0.072 0.000 1.083 46 I CB 1.990 40.032 38.000 0.071 0.000 1.245 46 I HN 0.548 nan 8.210 nan 0.000 0.434 47 S N 6.658 122.389 115.700 0.053 0.000 2.537 47 S HA 0.415 5.243 4.470 0.598 0.000 0.286 47 S C -0.312 174.308 174.600 0.033 0.000 1.299 47 S CA -0.123 58.100 58.200 0.039 0.000 1.067 47 S CB 0.149 63.372 63.200 0.039 0.000 0.864 47 S HN 0.378 nan 8.310 nan 0.000 0.494 48 L N 3.401 124.629 121.223 0.008 0.000 2.334 48 L HA 0.491 5.189 4.340 0.598 0.000 0.270 48 L C 0.466 177.298 176.870 -0.064 0.000 1.018 48 L CA -0.788 54.053 54.840 0.001 0.000 0.811 48 L CB 1.715 43.780 42.059 0.010 0.000 1.271 48 L HN 0.565 nan 8.230 nan 0.000 0.443 49 S N 0.130 115.795 115.700 -0.059 0.000 2.416 49 S HA 0.121 4.949 4.470 0.598 0.000 0.287 49 S C 0.677 175.108 174.600 -0.281 0.000 1.139 49 S CA -0.521 57.594 58.200 -0.141 0.000 1.058 49 S CB 0.515 63.646 63.200 -0.116 0.000 0.967 49 S HN 0.618 nan 8.310 nan 0.000 0.495 50 E N 3.261 123.215 120.200 -0.409 0.000 2.106 50 E HA -0.115 4.594 4.350 0.598 0.000 0.192 50 E C 1.890 178.270 176.600 -0.368 0.000 0.984 50 E CA 0.916 56.969 56.400 -0.578 0.000 0.806 50 E CB -0.109 28.858 29.700 -1.221 0.000 0.750 50 E HN 0.692 nan 8.360 nan 0.000 0.458 51 Q N 0.745 120.402 119.800 -0.239 0.000 2.084 51 Q HA -0.158 4.541 4.340 0.598 0.000 0.202 51 Q C 1.747 177.387 176.000 -0.599 0.000 0.978 51 Q CA 1.847 57.497 55.803 -0.255 0.000 0.844 51 Q CB -0.353 28.305 28.738 -0.133 0.000 0.898 51 Q HN 0.390 nan 8.270 nan 0.000 0.426 52 N N -1.188 116.909 118.700 -1.005 0.000 2.060 52 N HA -0.195 4.903 4.740 0.598 0.000 0.195 52 N C 1.517 176.779 175.510 -0.414 0.000 1.028 52 N CA 1.386 53.948 53.050 -0.813 0.000 0.861 52 N CB -0.087 38.152 38.487 -0.413 0.000 1.029 52 N HN 0.269 nan 8.380 nan 0.000 0.428 53 L N -0.076 120.934 121.223 -0.356 0.000 2.072 53 L HA -0.096 4.603 4.340 0.598 0.000 0.205 53 L C 2.304 179.037 176.870 -0.228 0.000 1.079 53 L CA 0.556 55.202 54.840 -0.324 0.000 0.752 53 L CB -0.382 41.531 42.059 -0.243 0.000 0.906 53 L HN 0.098 nan 8.230 nan 0.000 0.436 54 V N -0.063 119.743 119.914 -0.181 0.000 2.407 54 V HA -0.271 4.208 4.120 0.598 0.000 0.248 54 V C 1.931 177.995 176.094 -0.049 0.000 1.055 54 V CA 1.884 64.158 62.300 -0.044 0.000 1.049 54 V CB -0.479 31.336 31.823 -0.014 0.000 0.662 54 V HN 0.437 nan 8.190 nan 0.000 0.455 55 D N -1.208 119.136 120.400 -0.093 0.000 2.213 55 D HA -0.031 4.967 4.640 0.598 0.000 0.205 55 D C 1.800 178.059 176.300 -0.069 0.000 0.961 55 D CA 1.211 55.194 54.000 -0.027 0.000 0.853 55 D CB -0.009 40.845 40.800 0.090 0.000 0.967 55 D HN 0.496 nan 8.370 nan 0.000 0.496 56 c N -0.014 118.455 118.600 -0.217 0.000 3.188 56 c HA 0.139 5.067 4.570 0.598 0.000 0.315 56 c C 1.969 175.750 174.090 -0.514 0.000 1.285 56 c CA -0.068 56.076 56.329 -0.308 0.000 1.729 56 c CB -0.397 41.910 42.510 -0.339 0.000 2.257 56 c HN 0.258 nan 8.230 nan 0.000 0.645 57 S N 0.825 116.189 115.700 -0.560 0.000 2.679 57 S HA 0.198 5.027 4.470 0.598 0.000 0.233 57 S C 1.498 176.001 174.600 -0.162 0.000 0.951 57 S CA 0.649 58.609 58.200 -0.400 0.000 0.973 57 S CB -0.308 62.694 63.200 -0.330 0.000 0.778 57 S HN 0.551 nan 8.310 nan 0.000 0.477 58 G N 3.117 111.839 108.800 -0.131 0.000 2.418 58 G HA2 -0.077 4.242 3.960 0.598 0.000 0.217 58 G HA3 -0.077 4.242 3.960 0.598 0.000 0.217 58 G C -0.653 174.183 174.900 -0.105 0.000 1.158 58 G CA 0.590 45.631 45.100 -0.100 0.000 0.771 58 G HN 0.542 nan 8.290 nan 0.000 0.545 59 P HA -0.069 nan 4.420 nan 0.000 0.218 59 P C 1.530 178.758 177.300 -0.119 0.000 1.148 59 P CA 1.036 64.097 63.100 -0.065 0.000 0.822 59 P CB 0.063 31.759 31.700 -0.006 0.000 0.784 60 Q N -2.031 117.690 119.800 -0.133 0.000 2.432 60 Q HA 0.262 4.960 4.340 0.598 0.000 0.205 60 Q C 1.444 177.049 176.000 -0.658 0.000 0.945 60 Q CA 1.118 56.778 55.803 -0.238 0.000 0.924 60 Q CB -0.337 28.365 28.738 -0.061 0.000 1.016 60 Q HN 0.284 nan 8.270 nan 0.000 0.503 61 G N -1.050 107.435 108.800 -0.524 0.000 2.273 61 G HA2 -0.159 4.159 3.960 0.598 0.000 0.162 61 G HA3 -0.159 4.159 3.960 0.598 0.000 0.162 61 G C -0.072 174.688 174.900 -0.234 0.000 1.006 61 G CA -0.539 44.180 45.100 -0.634 0.000 0.704 61 G HN 0.170 nan 8.290 nan 0.000 0.487 62 N N 0.875 119.483 118.700 -0.154 0.000 2.445 62 N HA 0.467 5.565 4.740 0.598 0.000 0.264 62 N C 0.308 175.730 175.510 -0.147 0.000 1.227 62 N CA 0.125 53.065 53.050 -0.184 0.000 0.963 62 N CB 0.646 38.988 38.487 -0.243 0.000 1.188 62 N HN 0.411 nan 8.380 nan 0.000 0.491 63 E N 0.119 120.221 120.200 -0.163 0.000 3.385 63 E HA 0.250 4.958 4.350 0.598 0.000 0.206 63 E C 0.765 177.373 176.600 0.013 0.000 0.997 63 E CA -0.464 55.896 56.400 -0.065 0.000 1.278 63 E CB 0.138 29.799 29.700 -0.065 0.000 1.165 63 E HN 0.814 nan 8.360 nan 0.000 0.452 64 G N 1.024 109.869 108.800 0.074 0.000 2.602 64 G HA2 -0.418 3.900 3.960 0.598 0.000 0.310 64 G HA3 -0.418 3.900 3.960 0.598 0.000 0.310 64 G C 1.032 176.056 174.900 0.206 0.000 1.183 64 G CA 0.441 45.617 45.100 0.127 0.000 0.979 64 G HN 0.461 nan 8.290 nan 0.000 0.545 65 c N 1.671 120.350 118.600 0.132 0.000 2.626 65 c HA 0.313 5.242 4.570 0.598 0.000 0.266 65 c C 1.877 176.042 174.090 0.125 0.000 1.317 65 c CA 0.517 56.931 56.329 0.142 0.000 1.716 65 c CB -1.235 41.327 42.510 0.087 0.000 1.819 65 c HN 0.544 nan 8.230 nan 0.000 0.578 66 N N 0.864 119.622 118.700 0.096 0.000 2.230 66 N HA 0.290 5.389 4.740 0.598 0.000 0.202 66 N C 0.721 176.254 175.510 0.038 0.000 1.119 66 N CA 0.790 53.873 53.050 0.055 0.000 0.851 66 N CB 0.866 39.365 38.487 0.021 0.000 0.990 66 N HN 0.620 nan 8.380 nan 0.000 0.497 67 G N -1.133 107.711 108.800 0.072 0.000 2.371 67 G HA2 0.355 4.673 3.960 0.598 0.000 0.663 67 G HA3 0.355 4.673 3.960 0.598 0.000 0.663 67 G C -0.639 173.975 174.900 -0.476 0.000 1.311 67 G CA -0.493 44.587 45.100 -0.034 0.000 0.985 67 G HN 0.455 nan 8.290 nan 0.000 0.566 68 G N -1.700 106.682 108.800 -0.698 0.000 2.313 68 G HA2 0.619 4.938 3.960 0.598 0.000 0.296 68 G HA3 0.619 4.938 3.960 0.598 0.000 0.296 68 G C -1.604 172.896 174.900 -0.666 0.000 1.356 68 G CA -0.347 44.131 45.100 -1.038 0.000 0.833 68 G HN 1.284 nan 8.290 nan 0.000 0.552 69 L N 0.552 121.429 121.223 -0.576 0.000 2.362 69 L HA 0.395 5.094 4.340 0.598 0.000 0.271 69 L C 1.316 177.928 176.870 -0.429 0.000 1.002 69 L CA -1.044 53.470 54.840 -0.544 0.000 0.818 69 L CB 2.029 43.509 42.059 -0.965 0.000 1.298 69 L HN 0.617 nan 8.230 nan 0.000 0.420 70 M N 0.504 119.859 119.600 -0.408 0.000 2.144 70 M HA -0.184 4.655 4.480 0.598 0.000 0.260 70 M C 1.323 176.984 176.300 -1.064 0.000 1.067 70 M CA 1.700 56.604 55.300 -0.659 0.000 1.095 70 M CB -0.444 31.805 32.600 -0.585 0.000 1.365 70 M HN 0.553 nan 8.290 nan 0.000 0.406 71 D N -1.141 118.786 120.400 -0.789 0.000 2.178 71 D HA -0.147 4.852 4.640 0.598 0.000 0.201 71 D C 1.925 177.849 176.300 -0.628 0.000 0.980 71 D CA 1.215 54.671 54.000 -0.907 0.000 0.842 71 D CB -0.232 40.142 40.800 -0.710 0.000 0.948 71 D HN 0.353 nan 8.370 nan 0.000 0.472 72 Y N 1.010 121.055 120.300 -0.425 0.000 2.242 72 Y HA 0.042 4.953 4.550 0.601 0.000 0.291 72 Y C 2.431 178.230 175.900 -0.168 0.000 1.137 72 Y CA 0.160 58.120 58.100 -0.234 0.000 1.181 72 Y CB -1.067 37.270 38.460 -0.205 0.000 0.989 72 Y HN -0.085 nan 8.280 nan 0.000 0.527 73 A N -0.090 122.667 122.820 -0.104 0.000 1.898 73 A HA -0.142 4.536 4.320 0.598 0.000 0.216 73 A C 1.975 179.578 177.584 0.031 0.000 1.181 73 A CA 1.428 53.427 52.037 -0.063 0.000 0.620 73 A CB -1.175 17.713 19.000 -0.187 0.000 0.819 73 A HN 0.287 nan 8.150 nan 0.000 0.442 74 F N -0.104 119.800 119.950 -0.076 0.000 2.134 74 F HA -0.154 4.729 4.527 0.593 0.000 0.299 74 F C 2.523 178.361 175.800 0.064 0.000 1.097 74 F CA 1.465 59.432 58.000 -0.055 0.000 1.264 74 F CB -1.204 37.669 39.000 -0.211 0.000 1.001 74 F HN 0.276 nan 8.300 nan 0.000 0.479 75 Q N -0.337 119.596 119.800 0.223 0.000 2.084 75 Q HA -0.251 4.448 4.340 0.598 0.000 0.202 75 Q C 2.165 178.271 176.000 0.177 0.000 0.978 75 Q CA 1.714 57.693 55.803 0.292 0.000 0.844 75 Q CB -0.939 27.972 28.738 0.288 0.000 0.898 75 Q HN 0.521 nan 8.270 nan 0.000 0.426 76 Y N -0.470 119.862 120.300 0.053 0.000 2.128 76 Y HA -0.209 4.700 4.550 0.597 0.000 0.284 76 Y C 1.850 177.745 175.900 -0.009 0.000 1.154 76 Y CA 1.855 59.956 58.100 0.000 0.000 1.149 76 Y CB -0.432 38.012 38.460 -0.026 0.000 0.976 76 Y HN -0.004 nan 8.280 nan 0.000 0.505 77 V N 1.099 120.947 119.914 -0.111 0.000 2.407 77 V HA -0.330 4.149 4.120 0.598 0.000 0.248 77 V C 2.471 178.461 176.094 -0.172 0.000 1.055 77 V CA 2.258 64.437 62.300 -0.202 0.000 1.049 77 V CB -0.872 30.984 31.823 0.055 0.000 0.662 77 V HN 0.527 nan 8.190 nan 0.000 0.455 78 Q N -0.102 119.674 119.800 -0.039 0.000 2.020 78 Q HA -0.254 4.445 4.340 0.598 0.000 0.202 78 Q C 2.044 177.997 176.000 -0.079 0.000 0.982 78 Q CA 2.129 57.922 55.803 -0.016 0.000 0.838 78 Q CB -0.140 28.644 28.738 0.077 0.000 0.899 78 Q HN 0.613 nan 8.270 nan 0.000 0.423 79 D N 0.172 120.513 120.400 -0.098 0.000 2.123 79 D HA -0.158 4.841 4.640 0.598 0.000 0.196 79 D C 1.550 177.732 176.300 -0.196 0.000 0.992 79 D CA 1.324 55.256 54.000 -0.113 0.000 0.833 79 D CB -0.442 40.310 40.800 -0.081 0.000 0.954 79 D HN 0.274 nan 8.370 nan 0.000 0.455 80 N N -0.447 118.016 118.700 -0.396 0.000 2.409 80 N HA -0.038 5.061 4.740 0.598 0.000 0.179 80 N C 1.066 176.397 175.510 -0.298 0.000 1.032 80 N CA 1.309 54.065 53.050 -0.490 0.000 0.898 80 N CB 0.175 38.012 38.487 -1.083 0.000 0.971 80 N HN 0.183 nan 8.380 nan 0.000 0.441 81 G N -1.918 106.757 108.800 -0.209 0.000 2.143 81 G HA2 -0.067 4.252 3.960 0.598 0.000 0.248 81 G HA3 -0.067 4.252 3.960 0.598 0.000 0.248 81 G C 0.307 175.183 174.900 -0.040 0.000 0.991 81 G CA 0.462 45.509 45.100 -0.088 0.000 0.689 81 G HN 0.852 nan 8.290 nan 0.000 0.522 82 G N -1.831 106.907 108.800 -0.102 0.000 2.316 82 G HA2 0.622 4.940 3.960 0.598 0.000 0.296 82 G HA3 0.622 4.940 3.960 0.598 0.000 0.296 82 G C -1.971 172.943 174.900 0.024 0.000 1.399 82 G CA 0.012 45.137 45.100 0.042 0.000 0.833 82 G HN 1.482 nan 8.290 nan 0.000 0.565 83 L N 0.372 121.724 121.223 0.216 0.000 2.493 83 L HA 0.639 5.337 4.340 0.598 0.000 0.265 83 L C -1.173 175.905 176.870 0.346 0.000 0.954 83 L CA -0.694 54.319 54.840 0.288 0.000 0.844 83 L CB 2.148 44.310 42.059 0.171 0.000 1.302 83 L HN 0.555 nan 8.230 nan 0.000 0.405 84 D N 1.654 122.315 120.400 0.435 0.000 2.362 84 D HA 0.302 5.301 4.640 0.598 0.000 0.242 84 D C 0.024 176.447 176.300 0.206 0.000 1.132 84 D CA 0.246 54.439 54.000 0.321 0.000 0.907 84 D CB 1.282 42.319 40.800 0.396 0.000 1.195 84 D HN 0.650 nan 8.370 nan 0.000 0.429 85 S N 0.522 116.328 115.700 0.177 0.000 2.584 85 S HA -0.006 4.822 4.470 0.598 0.000 0.270 85 S C 1.177 175.840 174.600 0.105 0.000 1.346 85 S CA -0.491 57.783 58.200 0.123 0.000 1.018 85 S CB 1.402 64.674 63.200 0.120 0.000 0.899 85 S HN 0.445 nan 8.310 nan 0.000 0.542 86 E N 0.949 121.189 120.200 0.066 0.000 2.085 86 E HA -0.227 4.481 4.350 0.598 0.000 0.194 86 E C 1.904 178.546 176.600 0.072 0.000 0.994 86 E CA 1.988 58.420 56.400 0.054 0.000 0.801 86 E CB -0.322 29.398 29.700 0.034 0.000 0.743 86 E HN 0.880 nan 8.360 nan 0.000 0.453 87 E N -0.458 119.778 120.200 0.060 0.000 2.085 87 E HA -0.204 4.505 4.350 0.598 0.000 0.194 87 E C 1.873 178.474 176.600 0.001 0.000 0.994 87 E CA 1.593 58.017 56.400 0.039 0.000 0.801 87 E CB -0.163 29.561 29.700 0.041 0.000 0.743 87 E HN 0.376 nan 8.360 nan 0.000 0.453 88 S N -0.963 114.729 115.700 -0.012 0.000 2.436 88 S HA -0.121 4.708 4.470 0.598 0.000 0.228 88 S C 0.655 175.211 174.600 -0.072 0.000 1.014 88 S CA 0.193 58.294 58.200 -0.165 0.000 0.950 88 S CB 0.111 63.167 63.200 -0.241 0.000 0.784 88 S HN 0.351 nan 8.310 nan 0.000 0.504 89 Y N 2.907 123.166 120.300 -0.068 0.000 2.535 89 Y HA 0.534 5.444 4.550 0.599 0.000 0.351 89 Y C -3.082 172.822 175.900 0.007 0.000 1.050 89 Y CA -3.620 54.463 58.100 -0.028 0.000 1.168 89 Y CB 0.749 39.218 38.460 0.015 0.000 1.116 89 Y HN 0.121 nan 8.280 nan 0.000 0.654 90 P HA 0.062 nan 4.420 nan 0.000 0.274 90 P C -0.948 176.473 177.300 0.201 0.000 1.246 90 P CA 0.001 63.203 63.100 0.170 0.000 0.795 90 P CB 0.941 32.705 31.700 0.107 0.000 1.006 91 Y N 1.370 121.696 120.300 0.043 0.000 2.335 91 Y HA 0.127 5.037 4.550 0.601 0.000 0.331 91 Y C 1.180 177.114 175.900 0.057 0.000 1.094 91 Y CA 0.360 58.480 58.100 0.033 0.000 1.253 91 Y CB 0.620 39.115 38.460 0.059 0.000 1.203 91 Y HN 0.337 nan 8.280 nan 0.000 0.508 92 E N 4.146 124.048 120.200 -0.497 0.000 2.539 92 E HA 0.217 4.926 4.350 0.598 0.000 0.215 92 E C 0.878 177.161 176.600 -0.527 0.000 0.965 92 E CA 0.539 56.715 56.400 -0.372 0.000 1.019 92 E CB 0.371 29.972 29.700 -0.165 0.000 1.059 92 E HN 0.762 nan 8.360 nan 0.000 0.496 93 A N 1.067 123.244 122.820 -1.072 0.000 2.872 93 A HA -0.178 4.500 4.320 0.598 0.000 0.273 93 A C 0.498 177.942 177.584 -0.234 0.000 1.442 93 A CA 1.563 53.228 52.037 -0.620 0.000 0.801 93 A CB -2.173 16.655 19.000 -0.286 0.000 1.031 93 A HN 0.202 nan 8.150 nan 0.000 0.582 94 T N -1.364 113.068 114.554 -0.204 0.000 2.957 94 T HA 0.448 5.157 4.350 0.598 0.000 0.336 94 T C -0.970 173.697 174.700 -0.055 0.000 1.462 94 T CA 0.102 62.150 62.100 -0.086 0.000 1.073 94 T CB 1.338 70.162 68.868 -0.073 0.000 1.319 94 T HN 0.608 nan 8.240 nan 0.000 0.485 95 E N 2.367 122.557 120.200 -0.016 0.000 2.338 95 E HA 0.371 5.079 4.350 0.598 0.000 0.272 95 E C -0.305 176.298 176.600 0.004 0.000 1.029 95 E CA 0.020 56.421 56.400 0.002 0.000 0.872 95 E CB 0.597 30.306 29.700 0.015 0.000 1.015 95 E HN 0.608 nan 8.360 nan 0.000 0.417 96 E N 1.320 121.531 120.200 0.019 0.000 2.459 96 E HA 0.245 4.954 4.350 0.598 0.000 0.275 96 E C -0.969 175.658 176.600 0.045 0.000 0.987 96 E CA -0.930 55.486 56.400 0.028 0.000 0.828 96 E CB 1.182 30.904 29.700 0.035 0.000 1.428 96 E HN 0.546 nan 8.360 nan 0.000 0.457 97 S N -0.493 115.233 115.700 0.044 0.000 2.585 97 S HA 0.102 4.931 4.470 0.598 0.000 0.273 97 S C 0.439 175.096 174.600 0.094 0.000 1.339 97 S CA -0.913 57.318 58.200 0.051 0.000 1.028 97 S CB 0.817 64.038 63.200 0.036 0.000 0.906 97 S HN 0.639 nan 8.310 nan 0.000 0.528 98 c N 2.874 121.537 118.600 0.104 0.000 2.651 98 c HA 0.296 5.225 4.570 0.598 0.000 0.410 98 c C 0.952 175.146 174.090 0.173 0.000 1.372 98 c CA -0.248 56.187 56.329 0.176 0.000 1.707 98 c CB -1.382 41.218 42.510 0.150 0.000 2.501 98 c HN 0.962 nan 8.230 nan 0.000 0.598 99 K N 4.781 125.306 120.400 0.208 0.000 2.646 99 K HA 0.057 4.736 4.320 0.598 0.000 0.206 99 K C -0.358 176.234 176.600 -0.012 0.000 1.069 99 K CA -0.359 55.906 56.287 -0.037 0.000 1.067 99 K CB 0.262 32.561 32.500 -0.335 0.000 0.807 99 K HN 0.773 nan 8.250 nan 0.000 0.482 100 Y N 2.676 123.095 120.300 0.199 0.000 2.810 100 Y HA -0.094 4.815 4.550 0.597 0.000 0.332 100 Y C -0.083 175.899 175.900 0.137 0.000 1.243 100 Y CA 0.298 58.556 58.100 0.263 0.000 1.537 100 Y CB 0.227 38.868 38.460 0.301 0.000 1.265 100 Y HN 0.091 nan 8.280 nan 0.000 0.572 101 N N 8.269 126.627 118.700 -0.571 0.000 2.448 101 N HA 0.303 5.402 4.740 0.598 0.000 0.279 101 N C -2.293 172.795 175.510 -0.703 0.000 1.025 101 N CA -2.374 50.418 53.050 -0.429 0.000 0.898 101 N CB 2.028 40.485 38.487 -0.050 0.000 1.303 101 N HN 0.337 nan 8.380 nan 0.000 0.495 102 P HA -0.134 nan 4.420 nan 0.000 0.222 102 P C 1.022 178.218 177.300 -0.173 0.000 1.147 102 P CA 0.891 63.819 63.100 -0.287 0.000 0.790 102 P CB 0.615 32.313 31.700 -0.004 0.000 0.780 103 K N -0.254 120.016 120.400 -0.216 0.000 2.152 103 K HA -0.164 4.515 4.320 0.598 0.000 0.206 103 K C 0.980 177.302 176.600 -0.463 0.000 1.048 103 K CA 1.321 57.398 56.287 -0.351 0.000 0.933 103 K CB -0.353 31.850 32.500 -0.495 0.000 0.721 103 K HN 0.133 nan 8.250 nan 0.000 0.447 104 Y N 0.235 120.472 120.300 -0.104 0.000 2.555 104 Y HA 0.222 5.131 4.550 0.597 0.000 0.259 104 Y C 0.437 176.336 175.900 -0.002 0.000 1.179 104 Y CA -0.417 57.654 58.100 -0.048 0.000 1.230 104 Y CB 0.636 39.067 38.460 -0.048 0.000 1.146 104 Y HN -0.094 nan 8.280 nan 0.000 0.526 105 S N 0.856 116.609 115.700 0.088 0.000 2.533 105 S HA 0.224 5.052 4.470 0.598 0.000 0.282 105 S C 0.959 175.628 174.600 0.116 0.000 1.304 105 S CA -0.037 58.260 58.200 0.161 0.000 1.063 105 S CB 0.607 63.929 63.200 0.203 0.000 0.881 105 S HN 0.319 nan 8.310 nan 0.000 0.493 106 V N 2.036 122.025 119.914 0.126 0.000 3.398 106 V HA 0.767 5.246 4.120 0.598 0.000 0.298 106 V C 0.201 176.340 176.094 0.075 0.000 1.496 106 V CA 0.278 62.631 62.300 0.088 0.000 1.044 106 V CB -0.541 31.335 31.823 0.089 0.000 0.880 106 V HN 0.883 nan 8.190 nan 0.000 0.443 107 A N 1.695 124.568 122.820 0.088 0.000 2.566 107 A HA 0.892 5.570 4.320 0.598 0.000 0.292 107 A C -0.908 176.713 177.584 0.062 0.000 1.112 107 A CA -0.245 51.833 52.037 0.068 0.000 0.707 107 A CB 1.778 20.824 19.000 0.076 0.000 1.302 107 A HN 0.616 nan 8.150 nan 0.000 0.409 108 N N 0.090 118.814 118.700 0.040 0.000 2.732 108 N HA 0.647 5.745 4.740 0.598 0.000 0.259 108 N C -2.382 173.141 175.510 0.022 0.000 1.402 108 N CA -0.407 52.658 53.050 0.025 0.000 0.829 108 N CB 2.270 40.766 38.487 0.014 0.000 1.495 108 N HN 0.659 nan 8.380 nan 0.000 0.511 109 D N -1.521 118.890 120.400 0.019 0.000 2.661 109 D HA 0.326 5.325 4.640 0.598 0.000 0.228 109 D C -0.131 176.180 176.300 0.017 0.000 1.210 109 D CA -0.688 53.323 54.000 0.018 0.000 0.826 109 D CB 1.499 42.317 40.800 0.030 0.000 1.542 109 D HN 0.156 nan 8.370 nan 0.000 0.447 110 V N -0.291 119.625 119.914 0.004 0.000 2.949 110 V HA 0.572 5.051 4.120 0.598 0.000 0.245 110 V C 1.215 177.298 176.094 -0.019 0.000 1.086 110 V CA 1.279 63.574 62.300 -0.009 0.000 1.097 110 V CB -0.100 31.711 31.823 -0.020 0.000 0.762 110 V HN 0.923 nan 8.190 nan 0.000 0.470 111 G N -0.029 108.762 108.800 -0.014 0.000 2.500 111 G HA2 0.541 4.860 3.960 0.598 0.000 0.299 111 G HA3 0.541 4.860 3.960 0.598 0.000 0.299 111 G C -1.818 173.091 174.900 0.014 0.000 1.242 111 G CA -0.090 44.967 45.100 -0.072 0.000 0.859 111 G HN 0.296 nan 8.290 nan 0.000 0.481 112 F N -1.759 118.114 119.950 -0.128 0.000 2.678 112 F HA 0.757 5.642 4.527 0.597 0.000 0.308 112 F C -1.178 174.458 175.800 -0.273 0.000 1.118 112 F CA -1.401 56.452 58.000 -0.245 0.000 0.959 112 F CB 1.612 40.554 39.000 -0.097 0.000 1.305 112 F HN 0.420 nan 8.300 nan 0.000 0.443 113 V N 1.883 121.584 119.914 -0.355 0.000 2.417 113 V HA 0.362 4.841 4.120 0.598 0.000 0.291 113 V C -0.985 174.967 176.094 -0.236 0.000 1.024 113 V CA -0.571 61.477 62.300 -0.420 0.000 0.861 113 V CB 1.512 32.865 31.823 -0.783 0.000 0.985 113 V HN 0.693 nan 8.190 nan 0.000 0.436 114 D N 4.507 124.880 120.400 -0.044 0.000 2.277 114 D HA 0.452 5.450 4.640 0.598 0.000 0.249 114 D C -0.036 176.271 176.300 0.011 0.000 1.134 114 D CA 0.056 54.068 54.000 0.021 0.000 0.863 114 D CB 1.744 42.580 40.800 0.060 0.000 1.143 114 D HN 0.341 nan 8.370 nan 0.000 0.458 115 I N 3.457 124.054 120.570 0.044 0.000 2.428 115 I HA 0.173 4.701 4.170 0.598 0.000 0.289 115 I C -1.849 174.296 176.117 0.046 0.000 1.019 115 I CA -1.816 59.528 61.300 0.073 0.000 1.351 115 I CB 0.715 38.783 38.000 0.113 0.000 1.412 115 I HN 0.058 nan 8.210 nan 0.000 0.513 116 P HA -0.012 nan 4.420 nan 0.000 0.267 116 P C -0.842 176.477 177.300 0.031 0.000 1.201 116 P CA -0.130 62.991 63.100 0.035 0.000 0.775 116 P CB 0.317 32.041 31.700 0.039 0.000 0.854 117 K N 2.257 122.671 120.400 0.023 0.000 2.737 117 K HA 0.106 4.785 4.320 0.598 0.000 0.251 117 K C -0.144 176.474 176.600 0.031 0.000 1.280 117 K CA 0.121 56.419 56.287 0.018 0.000 1.219 117 K CB -0.309 32.197 32.500 0.011 0.000 1.587 117 K HN 0.439 nan 8.250 nan 0.000 0.279 118 Q N -0.504 119.321 119.800 0.042 0.000 2.345 118 Q HA 0.163 4.861 4.340 0.598 0.000 0.275 118 Q C -0.012 176.042 176.000 0.090 0.000 1.063 118 Q CA -0.592 55.249 55.803 0.062 0.000 0.819 118 Q CB 1.911 30.684 28.738 0.058 0.000 1.356 118 Q HN 0.144 nan 8.270 nan 0.000 0.418 119 E N 1.048 121.331 120.200 0.139 0.000 2.204 119 E HA -0.208 4.500 4.350 0.598 0.000 0.194 119 E C 1.222 177.965 176.600 0.239 0.000 0.989 119 E CA 0.804 57.361 56.400 0.262 0.000 0.824 119 E CB 0.264 30.178 29.700 0.357 0.000 0.756 119 E HN 0.437 nan 8.360 nan 0.000 0.477 120 K N 0.993 121.470 120.400 0.129 0.000 2.026 120 K HA -0.164 4.514 4.320 0.598 0.000 0.208 120 K C 2.123 178.780 176.600 0.094 0.000 1.048 120 K CA 1.317 57.652 56.287 0.081 0.000 0.929 120 K CB -0.100 32.428 32.500 0.048 0.000 0.713 120 K HN 0.064 nan 8.250 nan 0.000 0.439 121 A N 1.233 124.108 122.820 0.092 0.000 1.898 121 A HA -0.128 4.550 4.320 0.598 0.000 0.216 121 A C 2.041 179.692 177.584 0.111 0.000 1.181 121 A CA 1.244 53.336 52.037 0.090 0.000 0.620 121 A CB -0.606 18.439 19.000 0.075 0.000 0.819 121 A HN 0.400 nan 8.150 nan 0.000 0.442 122 L N -0.635 120.653 121.223 0.109 0.000 2.046 122 L HA -0.128 4.571 4.340 0.598 0.000 0.208 122 L C 2.445 179.442 176.870 0.212 0.000 1.077 122 L CA 2.508 57.391 54.840 0.072 0.000 0.747 122 L CB -0.498 41.480 42.059 -0.135 0.000 0.896 122 L HN 0.535 nan 8.230 nan 0.000 0.432 123 M N -0.901 118.910 119.600 0.351 0.000 2.117 123 M HA -0.263 4.576 4.480 0.598 0.000 0.262 123 M C 2.374 178.791 176.300 0.196 0.000 1.065 123 M CA 1.978 57.447 55.300 0.282 0.000 1.114 123 M CB -0.192 32.379 32.600 -0.048 0.000 1.361 123 M HN 0.288 nan 8.290 nan 0.000 0.408 124 K N 0.026 120.511 120.400 0.141 0.000 2.063 124 K HA -0.169 4.510 4.320 0.598 0.000 0.208 124 K C 1.781 178.473 176.600 0.153 0.000 1.048 124 K CA 1.584 57.949 56.287 0.130 0.000 0.928 124 K CB -0.189 32.368 32.500 0.095 0.000 0.713 124 K HN 0.446 nan 8.250 nan 0.000 0.442 125 A N 0.525 123.433 122.820 0.146 0.000 1.898 125 A HA -0.097 4.582 4.320 0.598 0.000 0.216 125 A C 2.229 179.889 177.584 0.127 0.000 1.181 125 A CA 1.565 53.657 52.037 0.092 0.000 0.620 125 A CB -0.608 18.457 19.000 0.107 0.000 0.819 125 A HN 0.171 nan 8.150 nan 0.000 0.442 126 V N -0.042 120.030 119.914 0.264 0.000 2.343 126 V HA -0.259 4.219 4.120 0.598 0.000 0.247 126 V C 3.046 179.470 176.094 0.551 0.000 1.051 126 V CA 1.974 64.530 62.300 0.426 0.000 1.036 126 V CB -1.259 30.923 31.823 0.598 0.000 0.654 126 V HN 0.612 nan 8.190 nan 0.000 0.451 127 A N 0.494 123.593 122.820 0.466 0.000 1.933 127 A HA -0.199 4.479 4.320 0.598 0.000 0.218 127 A C 2.378 180.170 177.584 0.347 0.000 1.175 127 A CA 2.515 54.768 52.037 0.359 0.000 0.628 127 A CB -0.658 18.530 19.000 0.314 0.000 0.814 127 A HN 0.647 nan 8.150 nan 0.000 0.444 128 T N -5.184 109.526 114.554 0.261 0.000 2.990 128 T HA 0.290 4.999 4.350 0.598 0.000 0.250 128 T C 1.307 176.057 174.700 0.082 0.000 1.041 128 T CA 0.859 63.065 62.100 0.176 0.000 1.010 128 T CB 0.434 69.362 68.868 0.100 0.000 1.003 128 T HN 0.026 nan 8.240 nan 0.000 0.499 129 V N 0.533 120.428 119.914 -0.031 0.000 2.854 129 V HA 0.668 5.147 4.120 0.598 0.000 0.236 129 V C 1.483 177.288 176.094 -0.481 0.000 1.157 129 V CA 0.923 63.048 62.300 -0.291 0.000 1.187 129 V CB 0.147 31.593 31.823 -0.628 0.000 0.949 129 V HN 0.910 nan 8.190 nan 0.000 0.488 130 G N -0.285 108.132 108.800 -0.639 0.000 2.340 130 G HA2 0.112 4.431 3.960 0.598 0.000 0.282 130 G HA3 0.112 4.431 3.960 0.598 0.000 0.282 130 G C -3.310 171.188 174.900 -0.670 0.000 1.312 130 G CA -0.792 43.489 45.100 -1.365 0.000 0.942 130 G HN 0.086 nan 8.290 nan 0.000 0.495 131 P HA 0.377 nan 4.420 nan 0.000 0.264 131 P C -0.221 177.076 177.300 -0.005 0.000 1.183 131 P CA 0.097 63.160 63.100 -0.062 0.000 0.763 131 P CB 0.388 32.102 31.700 0.024 0.000 0.807 132 I N 1.823 122.434 120.570 0.069 0.000 2.433 132 I HA 0.187 4.716 4.170 0.598 0.000 0.292 132 I C 0.444 176.615 176.117 0.090 0.000 1.001 132 I CA -0.528 60.830 61.300 0.096 0.000 1.119 132 I CB 1.471 39.521 38.000 0.084 0.000 1.289 132 I HN 0.176 nan 8.210 nan 0.000 0.438 133 S N 5.210 120.992 115.700 0.137 0.000 2.531 133 S HA 0.510 5.339 4.470 0.598 0.000 0.279 133 S C 0.107 174.714 174.600 0.012 0.000 1.305 133 S CA -0.485 57.765 58.200 0.083 0.000 1.058 133 S CB 0.915 64.207 63.200 0.153 0.000 0.899 133 S HN 0.501 nan 8.310 nan 0.000 0.493 134 V N -0.274 119.606 119.914 -0.057 0.000 3.181 134 V HA 1.044 5.522 4.120 0.598 0.000 0.308 134 V C -0.609 175.405 176.094 -0.133 0.000 1.214 134 V CA -1.268 60.972 62.300 -0.100 0.000 1.053 134 V CB 1.565 33.304 31.823 -0.139 0.000 1.069 134 V HN 0.914 nan 8.190 nan 0.000 0.441 135 A N 2.297 125.036 122.820 -0.134 0.000 2.401 135 A HA 1.009 5.688 4.320 0.598 0.000 0.310 135 A C -0.656 176.847 177.584 -0.135 0.000 1.075 135 A CA -0.496 51.453 52.037 -0.147 0.000 0.746 135 A CB 1.526 20.447 19.000 -0.132 0.000 1.277 135 A HN 2.030 nan 8.150 nan 0.000 0.425 136 I N -1.848 118.635 120.570 -0.145 0.000 3.174 136 I HA 0.661 5.189 4.170 0.598 0.000 0.313 136 I C -0.996 175.032 176.117 -0.149 0.000 1.155 136 I CA -0.907 60.303 61.300 -0.150 0.000 0.977 136 I CB 2.102 39.987 38.000 -0.191 0.000 1.248 136 I HN 0.436 nan 8.210 nan 0.000 0.453 137 D N 2.528 122.841 120.400 -0.145 0.000 2.374 137 D HA 0.496 5.494 4.640 0.598 0.000 0.240 137 D C 0.379 176.551 176.300 -0.212 0.000 1.229 137 D CA -0.074 53.856 54.000 -0.116 0.000 0.895 137 D CB 1.421 42.204 40.800 -0.027 0.000 1.046 137 D HN 0.736 nan 8.370 nan 0.000 0.498 138 A N 2.937 125.576 122.820 -0.302 0.000 2.430 138 A HA 0.367 5.045 4.320 0.598 0.000 0.243 138 A C 1.352 178.822 177.584 -0.189 0.000 1.254 138 A CA -0.012 51.671 52.037 -0.590 0.000 0.914 138 A CB 0.256 18.826 19.000 -0.718 0.000 0.998 138 A HN 0.509 nan 8.150 nan 0.000 0.515 139 G N 0.362 109.061 108.800 -0.169 0.000 3.581 139 G HA2 0.428 4.746 3.960 0.598 0.000 0.255 139 G HA3 0.428 4.746 3.960 0.598 0.000 0.255 139 G C -0.170 174.466 174.900 -0.441 0.000 1.121 139 G CA -0.123 44.839 45.100 -0.231 0.000 1.739 139 G HN 0.514 nan 8.290 nan 0.000 0.646 140 H N -0.712 118.430 119.070 0.119 0.000 2.806 140 H HA 0.179 5.094 4.556 0.597 0.000 0.367 140 H C 0.358 175.842 175.328 0.260 0.000 1.136 140 H CA -0.608 55.550 56.048 0.183 0.000 1.178 140 H CB 2.302 32.195 29.762 0.218 0.000 1.718 140 H HN 0.346 nan 8.280 nan 0.000 0.540 141 E N 1.595 122.002 120.200 0.345 0.000 2.097 141 E HA -0.204 4.504 4.350 0.598 0.000 0.196 141 E C 1.634 178.519 176.600 0.475 0.000 1.000 141 E CA 1.997 58.608 56.400 0.351 0.000 0.804 141 E CB 0.300 30.210 29.700 0.351 0.000 0.740 141 E HN 0.641 nan 8.360 nan 0.000 0.454 142 S N -0.136 115.866 115.700 0.503 0.000 2.400 142 S HA -0.218 4.611 4.470 0.598 0.000 0.232 142 S C 1.858 176.852 174.600 0.656 0.000 1.025 142 S CA 1.136 59.678 58.200 0.570 0.000 0.993 142 S CB -0.626 62.897 63.200 0.537 0.000 0.808 142 S HN 0.421 nan 8.310 nan 0.000 0.478 143 F N 2.391 122.588 119.950 0.411 0.000 2.163 143 F HA 0.222 5.086 4.527 0.561 0.000 0.297 143 F C 1.936 177.981 175.800 0.409 0.000 1.094 143 F CA 0.775 58.852 58.000 0.128 0.000 1.290 143 F CB -0.298 38.700 39.000 -0.002 0.000 1.017 143 F HN 0.116 nan 8.300 nan 0.000 0.483 144 L N -1.166 120.284 121.223 0.377 0.000 2.079 144 L HA -0.212 4.486 4.340 0.598 0.000 0.210 144 L C 1.569 178.453 176.870 0.023 0.000 1.081 144 L CA 1.213 56.138 54.840 0.140 0.000 0.752 144 L CB -0.769 41.111 42.059 -0.298 0.000 0.896 144 L HN 0.070 nan 8.230 nan 0.000 0.433 145 F N -1.984 118.117 119.950 0.253 0.000 2.660 145 F HA 0.122 5.006 4.527 0.595 0.000 0.302 145 F C 0.776 176.584 175.800 0.014 0.000 1.103 145 F CA -1.206 56.862 58.000 0.114 0.000 1.340 145 F CB -0.798 38.260 39.000 0.098 0.000 1.048 145 F HN -0.080 nan 8.300 nan 0.000 0.551 146 Y N 2.064 122.345 120.300 -0.033 0.000 2.717 146 Y HA 0.022 4.959 4.550 0.645 0.000 0.330 146 Y C 0.949 176.616 175.900 -0.389 0.000 1.217 146 Y CA 0.219 58.197 58.100 -0.203 0.000 1.506 146 Y CB 0.541 38.741 38.460 -0.433 0.000 1.268 146 Y HN 0.097 nan 8.280 nan 0.000 0.561 147 K N 3.625 123.400 120.400 -1.042 0.000 2.412 147 K HA 0.157 4.836 4.320 0.598 0.000 0.201 147 K C -0.627 175.376 176.600 -0.995 0.000 1.275 147 K CA 0.465 56.255 56.287 -0.827 0.000 0.910 147 K CB 0.632 32.894 32.500 -0.397 0.000 1.346 147 K HN 0.807 nan 8.250 nan 0.000 0.490 148 E N -0.717 118.899 120.200 -0.973 0.000 2.437 148 E HA 0.514 5.223 4.350 0.598 0.000 0.280 148 E C -0.264 176.184 176.600 -0.254 0.000 1.044 148 E CA -0.890 55.189 56.400 -0.534 0.000 0.826 148 E CB 1.646 31.181 29.700 -0.276 0.000 1.358 148 E HN 0.120 nan 8.360 nan 0.000 0.459 149 G N 0.302 109.070 108.800 -0.054 0.000 2.681 149 G HA2 -0.185 4.134 3.960 0.598 0.000 0.220 149 G HA3 -0.185 4.134 3.960 0.598 0.000 0.220 149 G C -0.610 174.409 174.900 0.197 0.000 1.353 149 G CA -0.328 44.796 45.100 0.040 0.000 0.872 149 G HN 0.605 nan 8.290 nan 0.000 0.557 150 I N 0.742 121.414 120.570 0.170 0.000 2.325 150 I HA 0.289 4.818 4.170 0.598 0.000 0.291 150 I C 0.302 176.626 176.117 0.347 0.000 1.019 150 I CA -0.563 60.873 61.300 0.227 0.000 1.302 150 I CB 1.122 39.226 38.000 0.173 0.000 1.401 150 I HN 0.527 nan 8.210 nan 0.000 0.485 151 Y N 8.146 128.613 120.300 0.279 0.000 2.465 151 Y HA 0.272 5.150 4.550 0.547 0.000 0.331 151 Y C -1.106 175.037 175.900 0.404 0.000 1.102 151 Y CA -0.103 58.189 58.100 0.319 0.000 1.358 151 Y CB 0.415 38.972 38.460 0.162 0.000 1.213 151 Y HN 0.420 nan 8.280 nan 0.000 0.525 152 F N 5.702 125.365 119.950 -0.478 0.000 2.588 152 F HA 0.439 5.305 4.527 0.566 0.000 0.318 152 F C -1.368 174.158 175.800 -0.457 0.000 1.155 152 F CA -0.526 57.228 58.000 -0.411 0.000 0.967 152 F CB 1.363 40.174 39.000 -0.314 0.000 1.236 152 F HN 0.392 nan 8.300 nan 0.000 0.455 153 S N 3.413 118.654 115.700 -0.765 0.000 2.502 153 S HA 0.394 5.222 4.470 0.598 0.000 0.304 153 S C 0.381 174.596 174.600 -0.640 0.000 1.097 153 S CA -0.386 57.485 58.200 -0.549 0.000 1.045 153 S CB 1.670 64.643 63.200 -0.378 0.000 1.019 153 S HN 0.691 nan 8.310 nan 0.000 0.481 154 S N 2.998 118.483 115.700 -0.358 0.000 2.474 154 S HA -0.026 4.803 4.470 0.598 0.000 0.235 154 S C 0.566 175.075 174.600 -0.152 0.000 0.997 154 S CA 0.751 58.843 58.200 -0.179 0.000 0.949 154 S CB -0.141 63.076 63.200 0.029 0.000 0.766 154 S HN 0.768 nan 8.310 nan 0.000 0.517 155 D N 0.200 120.459 120.400 -0.235 0.000 2.363 155 D HA 0.175 5.173 4.640 0.598 0.000 0.214 155 D C -0.003 176.112 176.300 -0.309 0.000 1.093 155 D CA -0.038 53.841 54.000 -0.201 0.000 0.837 155 D CB -0.055 40.666 40.800 -0.132 0.000 0.948 155 D HN 0.234 nan 8.370 nan 0.000 0.507 156 c N 1.048 119.411 118.600 -0.395 0.000 2.593 156 c HA 0.301 5.229 4.570 0.598 0.000 0.409 156 c C 0.954 174.955 174.090 -0.148 0.000 1.304 156 c CA -0.175 55.952 56.329 -0.338 0.000 2.007 156 c CB -0.007 42.154 42.510 -0.582 0.000 2.614 156 c HN 0.139 nan 8.230 nan 0.000 0.585 157 S N 2.837 118.520 115.700 -0.028 0.000 2.525 157 S HA 0.267 5.096 4.470 0.598 0.000 0.278 157 S C 0.834 175.404 174.600 -0.050 0.000 1.234 157 S CA -0.401 57.789 58.200 -0.017 0.000 1.058 157 S CB 1.148 64.360 63.200 0.020 0.000 0.983 157 S HN 0.856 nan 8.310 nan 0.000 0.495 158 S N 2.870 118.553 115.700 -0.028 0.000 2.548 158 S HA 0.093 4.922 4.470 0.598 0.000 0.215 158 S C 1.328 175.917 174.600 -0.018 0.000 0.976 158 S CA 0.014 58.202 58.200 -0.020 0.000 0.908 158 S CB 0.174 63.380 63.200 0.011 0.000 0.781 158 S HN 0.662 nan 8.310 nan 0.000 0.519 159 S N 1.286 116.977 115.700 -0.015 0.000 2.591 159 S HA 0.090 4.918 4.470 0.598 0.000 0.235 159 S C 0.894 175.479 174.600 -0.024 0.000 1.074 159 S CA -0.188 58.003 58.200 -0.015 0.000 0.925 159 S CB 0.169 63.365 63.200 -0.006 0.000 0.818 159 S HN 0.513 nan 8.310 nan 0.000 0.535 160 S N 3.169 118.856 115.700 -0.022 0.000 2.409 160 S HA 0.583 5.411 4.470 0.598 0.000 0.308 160 S C -0.331 174.245 174.600 -0.041 0.000 1.080 160 S CA -0.694 57.489 58.200 -0.028 0.000 1.081 160 S CB -0.372 62.815 63.200 -0.021 0.000 1.009 160 S HN 0.261 nan 8.310 nan 0.000 0.502 161 L N 3.292 124.484 121.223 -0.051 0.000 2.343 161 L HA 0.563 5.262 4.340 0.598 0.000 0.275 161 L C 0.489 177.325 176.870 -0.056 0.000 1.056 161 L CA -0.792 54.010 54.840 -0.064 0.000 0.804 161 L CB 0.980 42.994 42.059 -0.075 0.000 1.203 161 L HN 0.859 nan 8.230 nan 0.000 0.440 162 N N -1.002 117.668 118.700 -0.049 0.000 2.039 162 N HA 0.110 5.208 4.740 0.598 0.000 0.228 162 N C -0.506 175.039 175.510 0.059 0.000 1.369 162 N CA -0.503 52.538 53.050 -0.015 0.000 0.806 162 N CB 0.270 38.738 38.487 -0.031 0.000 1.190 162 N HN 0.643 nan 8.380 nan 0.000 0.506 163 H N 0.315 119.313 119.070 -0.121 0.000 3.128 163 H HA 0.713 5.623 4.556 0.590 0.000 0.336 163 H C -1.535 173.693 175.328 -0.166 0.000 1.026 163 H CA -0.666 55.300 56.048 -0.137 0.000 1.376 163 H CB 1.298 30.942 29.762 -0.197 0.000 1.882 163 H HN 0.308 nan 8.280 nan 0.000 0.479 164 A N 5.320 127.812 122.820 -0.546 0.000 2.316 164 A HA 0.769 5.448 4.320 0.598 0.000 0.284 164 A C -0.490 176.756 177.584 -0.562 0.000 1.115 164 A CA -0.314 51.472 52.037 -0.418 0.000 0.812 164 A CB 0.448 19.298 19.000 -0.251 0.000 1.064 164 A HN 0.736 nan 8.150 nan 0.000 0.489 165 M N 0.080 119.484 119.600 -0.327 0.000 3.223 165 M HA 0.517 5.356 4.480 0.598 0.000 0.282 165 M C -1.762 174.463 176.300 -0.125 0.000 1.346 165 M CA -0.617 54.528 55.300 -0.259 0.000 0.789 165 M CB 1.884 34.358 32.600 -0.210 0.000 1.724 165 M HN 0.505 nan 8.290 nan 0.000 0.447 166 L N 1.020 122.207 121.223 -0.060 0.000 2.404 166 L HA 0.565 5.263 4.340 0.598 0.000 0.272 166 L C -1.430 175.492 176.870 0.087 0.000 0.980 166 L CA -0.493 54.358 54.840 0.019 0.000 0.836 166 L CB 1.864 43.947 42.059 0.039 0.000 1.238 166 L HN 0.418 nan 8.230 nan 0.000 0.408 167 V N 6.003 125.972 119.914 0.091 0.000 2.427 167 V HA 0.129 4.608 4.120 0.598 0.000 0.268 167 V C 1.000 177.251 176.094 0.261 0.000 1.046 167 V CA 0.265 62.670 62.300 0.175 0.000 0.970 167 V CB 1.135 33.009 31.823 0.087 0.000 1.001 167 V HN 0.681 nan 8.190 nan 0.000 0.476 168 V N 2.174 122.287 119.914 0.332 0.000 3.578 168 V HA 0.811 5.290 4.120 0.598 0.000 0.290 168 V C 0.683 177.005 176.094 0.380 0.000 1.376 168 V CA 0.761 63.287 62.300 0.377 0.000 1.083 168 V CB -0.247 31.788 31.823 0.353 0.000 0.911 168 V HN 1.025 nan 8.190 nan 0.000 0.433 169 G N -0.028 108.985 108.800 0.355 0.000 2.333 169 G HA2 0.487 4.806 3.960 0.598 0.000 0.288 169 G HA3 0.487 4.806 3.960 0.598 0.000 0.288 169 G C -1.534 173.563 174.900 0.328 0.000 1.286 169 G CA -0.080 45.123 45.100 0.172 0.000 0.865 169 G HN 1.160 nan 8.290 nan 0.000 0.506 170 Y N -2.343 117.999 120.300 0.072 0.000 2.677 170 Y HA 0.872 5.760 4.550 0.563 0.000 0.334 170 Y C 0.175 175.864 175.900 -0.351 0.000 1.196 170 Y CA -0.552 57.472 58.100 -0.127 0.000 1.059 170 Y CB 1.082 39.394 38.460 -0.247 0.000 1.315 170 Y HN 1.872 nan 8.280 nan 0.000 0.455 171 G N 0.422 108.874 108.800 -0.580 0.000 2.570 171 G HA2 0.630 4.949 3.960 0.598 0.000 0.310 171 G HA3 0.630 4.949 3.960 0.598 0.000 0.310 171 G C -2.117 172.413 174.900 -0.617 0.000 1.266 171 G CA -0.364 44.376 45.100 -0.600 0.000 0.825 171 G HN 1.323 nan 8.290 nan 0.000 0.483 172 F N -1.321 118.371 119.950 -0.430 0.000 2.693 172 F HA 0.812 5.689 4.527 0.582 0.000 0.309 172 F C -1.299 174.574 175.800 0.121 0.000 1.129 172 F CA -1.690 56.242 58.000 -0.113 0.000 0.948 172 F CB 0.981 39.917 39.000 -0.107 0.000 1.315 172 F HN 0.444 nan 8.300 nan 0.000 0.447 173 I N 1.967 122.645 120.570 0.180 0.000 2.566 173 I HA 0.440 4.968 4.170 0.598 0.000 0.303 173 I C 0.448 176.618 176.117 0.087 0.000 0.983 173 I CA -0.499 60.841 61.300 0.067 0.000 1.235 173 I CB 1.619 39.681 38.000 0.103 0.000 1.386 173 I HN 0.768 nan 8.210 nan 0.000 0.494 181 K N 1.181 121.622 120.400 0.068 0.000 2.098 181 K HA 0.593 5.272 4.320 0.598 0.000 0.258 181 K C -0.970 175.656 176.600 0.043 0.000 0.973 181 K CA -0.556 55.727 56.287 -0.008 0.000 0.898 181 K CB 0.971 33.380 32.500 -0.152 0.000 1.057 181 K HN 0.184 nan 8.250 nan 0.000 0.447 182 Y N -2.211 118.052 120.300 -0.061 0.000 2.597 182 Y HA 0.496 5.264 4.550 0.363 0.000 0.340 182 Y C -1.671 174.184 175.900 -0.075 0.000 1.097 182 Y CA -1.617 56.470 58.100 -0.021 0.000 1.037 182 Y CB 0.668 39.191 38.460 0.104 0.000 1.305 182 Y HN 0.508 nan 8.280 nan 0.000 0.463 183 W N 3.109 124.641 121.300 0.387 0.000 2.376 183 W HA 0.580 5.496 4.660 0.426 0.000 0.322 183 W C -0.925 175.857 176.519 0.438 0.000 1.160 183 W CA -0.792 56.760 57.345 0.345 0.000 1.218 183 W CB 1.558 31.176 29.460 0.264 0.000 1.205 183 W HN 0.493 nan 8.180 nan 0.000 0.559 184 L N 4.872 126.475 121.223 0.634 0.000 2.257 184 L HA 0.573 5.272 4.340 0.598 0.000 0.290 184 L C -0.716 176.422 176.870 0.446 0.000 1.044 184 L CA -0.488 54.644 54.840 0.486 0.000 0.810 184 L CB 0.405 42.681 42.059 0.362 0.000 1.193 184 L HN 0.208 nan 8.230 nan 0.000 0.425 185 V N 4.926 125.093 119.914 0.422 0.000 2.531 185 V HA 0.424 4.902 4.120 0.598 0.000 0.301 185 V C -0.125 176.144 176.094 0.292 0.000 1.034 185 V CA -1.015 61.479 62.300 0.324 0.000 0.865 185 V CB 1.552 33.519 31.823 0.239 0.000 0.995 185 V HN 0.650 nan 8.190 nan 0.000 0.424 186 K N 3.591 124.077 120.400 0.144 0.000 2.258 186 K HA 0.319 4.997 4.320 0.598 0.000 0.284 186 K C -0.254 176.202 176.600 -0.241 0.000 1.051 186 K CA -0.323 55.814 56.287 -0.249 0.000 0.923 186 K CB 0.679 33.090 32.500 -0.148 0.000 1.046 186 K HN 0.737 nan 8.250 nan 0.000 0.474 187 N N 0.518 119.019 118.700 -0.331 0.000 2.491 187 N HA 0.205 5.304 4.740 0.598 0.000 0.279 187 N C -0.669 174.582 175.510 -0.432 0.000 1.236 187 N CA -0.414 52.366 53.050 -0.450 0.000 0.982 187 N CB 1.412 39.470 38.487 -0.715 0.000 1.194 187 N HN 0.540 nan 8.380 nan 0.000 0.582 188 S N -0.451 114.921 115.700 -0.547 0.000 2.668 188 S HA 0.285 5.114 4.470 0.598 0.000 0.244 188 S C -0.518 173.917 174.600 -0.275 0.000 1.140 188 S CA -0.669 57.235 58.200 -0.494 0.000 1.134 188 S CB -0.492 62.247 63.200 -0.769 0.000 0.954 188 S HN 0.523 nan 8.310 nan 0.000 0.490 189 W N 2.177 123.258 121.300 -0.364 0.000 2.771 189 W HA 0.614 5.643 4.660 0.615 0.000 0.412 189 W C 1.062 177.491 176.519 -0.149 0.000 0.965 189 W CA -0.514 56.633 57.345 -0.331 0.000 2.045 189 W CB -0.261 28.856 29.460 -0.570 0.000 1.176 189 W HN 0.748 nan 8.180 nan 0.000 0.634 190 G N 0.867 109.711 108.800 0.073 0.000 2.781 190 G HA2 -0.296 4.023 3.960 0.598 0.000 0.683 190 G HA3 -0.296 4.023 3.960 0.598 0.000 0.683 190 G C 0.457 175.441 174.900 0.141 0.000 1.390 190 G CA -0.115 45.037 45.100 0.085 0.000 0.850 190 G HN 0.216 nan 8.290 nan 0.000 0.557 191 E N -0.392 119.879 120.200 0.120 0.000 2.435 191 E HA 0.029 4.737 4.350 0.598 0.000 0.195 191 E C 1.981 178.671 176.600 0.151 0.000 1.029 191 E CA 1.131 57.613 56.400 0.138 0.000 0.865 191 E CB 0.084 29.853 29.700 0.114 0.000 0.833 191 E HN 0.502 nan 8.360 nan 0.000 0.510 192 E N -0.376 119.914 120.200 0.150 0.000 2.230 192 E HA -0.043 4.665 4.350 0.598 0.000 0.192 192 E C -0.296 176.401 176.600 0.161 0.000 0.987 192 E CA 0.247 56.722 56.400 0.126 0.000 0.841 192 E CB -0.075 29.685 29.700 0.100 0.000 0.783 192 E HN 0.245 nan 8.360 nan 0.000 0.481 193 W N 1.414 122.747 121.300 0.055 0.000 2.190 193 W HA 0.364 5.368 4.660 0.574 0.000 0.330 193 W C 1.265 177.833 176.519 0.081 0.000 1.299 193 W CA 1.231 58.619 57.345 0.072 0.000 1.215 193 W CB 0.274 29.819 29.460 0.143 0.000 1.147 193 W HN 0.303 nan 8.180 nan 0.000 0.563 194 G N 4.549 112.778 108.800 -0.952 0.000 2.566 194 G HA2 -0.335 3.983 3.960 0.598 0.000 0.280 194 G HA3 -0.335 3.983 3.960 0.598 0.000 0.280 194 G C -0.289 174.428 174.900 -0.305 0.000 1.225 194 G CA 0.473 45.050 45.100 -0.872 0.000 0.966 194 G HN 0.706 nan 8.290 nan 0.000 0.560 195 M N 2.054 121.612 119.600 -0.069 0.000 2.589 195 M HA 0.453 5.291 4.480 0.598 0.000 0.340 195 M C 1.269 177.661 176.300 0.154 0.000 1.308 195 M CA 0.867 56.180 55.300 0.021 0.000 1.332 195 M CB 0.524 33.161 32.600 0.061 0.000 1.219 195 M HN 2.113 nan 8.290 nan 0.000 0.467 196 G N 1.323 110.197 108.800 0.124 0.000 2.258 196 G HA2 -0.198 4.121 3.960 0.598 0.000 0.274 196 G HA3 -0.198 4.121 3.960 0.598 0.000 0.274 196 G C 0.769 175.853 174.900 0.307 0.000 1.021 196 G CA 0.527 45.748 45.100 0.200 0.000 0.798 196 G HN 1.208 nan 8.290 nan 0.000 0.507 197 G N -2.929 106.037 108.800 0.276 0.000 2.176 197 G HA2 -0.195 4.124 3.960 0.598 0.000 0.232 197 G HA3 -0.195 4.124 3.960 0.598 0.000 0.232 197 G C 0.225 175.204 174.900 0.131 0.000 0.986 197 G CA 0.611 45.858 45.100 0.244 0.000 0.643 197 G HN 1.253 nan 8.290 nan 0.000 0.522 198 Y N -1.149 119.299 120.300 0.248 0.000 2.528 198 Y HA 0.725 5.619 4.550 0.574 0.000 0.335 198 Y C 0.283 176.282 175.900 0.165 0.000 1.093 198 Y CA -0.741 57.492 58.100 0.222 0.000 1.134 198 Y CB 2.386 40.932 38.460 0.145 0.000 1.253 198 Y HN 0.338 nan 8.280 nan 0.000 0.478 199 V N 2.313 122.387 119.914 0.268 0.000 2.709 199 V HA 0.456 4.934 4.120 0.598 0.000 0.308 199 V C -1.377 174.750 176.094 0.055 0.000 1.062 199 V CA -1.162 61.070 62.300 -0.114 0.000 0.901 199 V CB 1.739 33.326 31.823 -0.393 0.000 1.003 199 V HN 0.720 nan 8.190 nan 0.000 0.425 200 K N 7.373 127.780 120.400 0.012 0.000 2.284 200 K HA 0.498 5.177 4.320 0.598 0.000 0.287 200 K C -0.571 176.159 176.600 0.216 0.000 1.081 200 K CA -0.300 56.053 56.287 0.109 0.000 0.910 200 K CB 0.833 33.206 32.500 -0.211 0.000 1.088 200 K HN 0.555 nan 8.250 nan 0.000 0.478 201 M N 2.152 121.990 119.600 0.397 0.000 2.264 201 M HA 0.254 5.092 4.480 0.598 0.000 0.352 201 M C 0.213 176.833 176.300 0.534 0.000 1.173 201 M CA -0.846 54.755 55.300 0.503 0.000 1.075 201 M CB 1.408 34.324 32.600 0.528 0.000 1.621 201 M HN 0.636 nan 8.290 nan 0.000 0.457 202 A N 3.695 126.815 122.820 0.500 0.000 2.566 202 A HA 0.068 4.746 4.320 0.598 0.000 0.245 202 A C 0.213 178.023 177.584 0.376 0.000 1.056 202 A CA 0.483 52.742 52.037 0.370 0.000 0.757 202 A CB -0.184 19.003 19.000 0.312 0.000 0.979 202 A HN 0.805 nan 8.150 nan 0.000 0.508 203 K N 2.208 122.688 120.400 0.134 0.000 2.207 203 K HA 0.379 5.058 4.320 0.598 0.000 0.255 203 K C -0.764 175.821 176.600 -0.025 0.000 0.941 203 K CA -0.500 55.736 56.287 -0.084 0.000 0.825 203 K CB 0.774 32.800 32.500 -0.790 0.000 1.119 203 K HN 0.690 nan 8.250 nan 0.000 0.430 204 D N 2.593 123.032 120.400 0.064 0.000 2.772 204 D HA -0.168 4.831 4.640 0.598 0.000 0.233 204 D C -0.791 175.546 176.300 0.062 0.000 1.143 204 D CA 0.888 54.917 54.000 0.048 0.000 0.700 204 D CB -0.570 40.198 40.800 -0.053 0.000 1.076 204 D HN 0.627 nan 8.370 nan 0.000 0.430 205 R N 0.107 120.688 120.500 0.134 0.000 2.983 205 R HA 0.323 5.021 4.340 0.598 0.000 0.300 205 R C 0.180 176.608 176.300 0.213 0.000 1.367 205 R CA -0.663 55.515 56.100 0.130 0.000 1.564 205 R CB 0.564 30.919 30.300 0.092 0.000 1.314 205 R HN 0.057 nan 8.270 nan 0.000 0.622 206 R N 1.167 121.767 120.500 0.167 0.000 3.332 206 R HA -0.224 4.475 4.340 0.598 0.000 0.263 206 R C -0.418 175.996 176.300 0.190 0.000 1.053 206 R CA 0.538 56.734 56.100 0.160 0.000 0.705 206 R CB -1.659 28.730 30.300 0.149 0.000 1.166 206 R HN 0.668 nan 8.270 nan 0.000 0.427 207 N N 0.375 119.201 118.700 0.210 0.000 2.696 207 N HA -0.238 4.861 4.740 0.598 0.000 0.256 207 N C -0.589 175.045 175.510 0.207 0.000 1.031 207 N CA 1.331 54.499 53.050 0.198 0.000 0.730 207 N CB -0.602 37.955 38.487 0.118 0.000 0.894 207 N HN 0.559 nan 8.380 nan 0.000 0.544 208 H N 0.878 120.057 119.070 0.182 0.000 3.004 208 H HA 0.207 5.106 4.556 0.571 0.000 0.316 208 H C 1.166 176.558 175.328 0.107 0.000 1.014 208 H CA 1.210 57.347 56.048 0.148 0.000 1.454 208 H CB 0.086 29.989 29.762 0.236 0.000 1.472 208 H HN 0.464 nan 8.280 nan 0.000 0.571 209 c N 3.152 121.506 118.600 -0.411 0.000 4.320 209 c HA -0.170 4.758 4.570 0.598 0.000 0.281 209 c C 1.676 175.694 174.090 -0.119 0.000 1.432 209 c CA 1.169 57.333 56.329 -0.276 0.000 1.884 209 c CB -2.280 40.086 42.510 -0.240 0.000 1.378 209 c HN 1.432 nan 8.230 nan 0.000 0.771 210 G N -0.479 108.284 108.800 -0.062 0.000 2.160 210 G HA2 -0.344 3.974 3.960 0.598 0.000 0.251 210 G HA3 -0.344 3.974 3.960 0.598 0.000 0.251 210 G C 0.534 175.397 174.900 -0.063 0.000 1.008 210 G CA 0.530 45.603 45.100 -0.045 0.000 0.724 210 G HN 1.045 nan 8.290 nan 0.000 0.514 211 I N -0.059 120.474 120.570 -0.062 0.000 2.423 211 I HA 0.031 4.560 4.170 0.598 0.000 0.254 211 I C 2.493 178.490 176.117 -0.200 0.000 1.151 211 I CA 2.414 63.625 61.300 -0.150 0.000 1.421 211 I CB 0.042 37.919 38.000 -0.205 0.000 1.079 211 I HN 0.428 nan 8.210 nan 0.000 0.431 212 A N -1.334 121.413 122.820 -0.122 0.000 2.308 212 A HA 0.123 4.801 4.320 0.598 0.000 0.217 212 A C 2.105 179.657 177.584 -0.053 0.000 1.216 212 A CA 0.578 52.555 52.037 -0.101 0.000 0.864 212 A CB -0.260 18.722 19.000 -0.029 0.000 0.902 212 A HN 0.381 nan 8.150 nan 0.000 0.499 213 S N -0.304 115.365 115.700 -0.052 0.000 2.489 213 S HA 0.296 5.124 4.470 0.598 0.000 0.228 213 S C 1.024 175.598 174.600 -0.044 0.000 0.995 213 S CA 0.823 59.001 58.200 -0.036 0.000 0.934 213 S CB 0.174 63.352 63.200 -0.036 0.000 0.771 213 S HN 0.875 nan 8.310 nan 0.000 0.522 214 A N 0.778 123.563 122.820 -0.059 0.000 3.339 214 A HA 0.720 5.399 4.320 0.598 0.000 0.219 214 A C -0.110 177.442 177.584 -0.054 0.000 0.974 214 A CA -0.368 51.632 52.037 -0.062 0.000 1.050 214 A CB 0.034 18.982 19.000 -0.086 0.000 1.271 214 A HN 0.300 nan 8.150 nan 0.000 0.565 215 A N 0.905 123.707 122.820 -0.030 0.000 2.301 215 A HA 0.897 5.576 4.320 0.598 0.000 0.312 215 A C 0.331 177.950 177.584 0.058 0.000 1.182 215 A CA 0.277 52.312 52.037 -0.002 0.000 0.826 215 A CB 0.592 19.577 19.000 -0.024 0.000 1.134 215 A HN 1.765 nan 8.150 nan 0.000 0.501 216 S N 0.478 116.249 115.700 0.118 0.000 2.615 216 S HA 0.816 5.645 4.470 0.598 0.000 0.269 216 S C -1.020 173.739 174.600 0.264 0.000 1.161 216 S CA -0.571 57.720 58.200 0.151 0.000 0.817 216 S CB 0.939 64.238 63.200 0.166 0.000 1.131 216 S HN 1.783 nan 8.310 nan 0.000 0.467 217 Y N -1.962 118.391 120.300 0.087 0.000 2.571 217 Y HA 0.885 5.792 4.550 0.596 0.000 0.341 217 Y C -3.384 172.292 175.900 -0.374 0.000 1.076 217 Y CA -2.506 55.529 58.100 -0.108 0.000 1.029 217 Y CB 1.065 39.484 38.460 -0.069 0.000 1.308 217 Y HN 0.583 nan 8.280 nan 0.000 0.461 218 P HA 0.237 nan 4.420 nan 0.000 0.281 218 P C -0.690 176.539 177.300 -0.120 0.000 1.249 218 P CA -0.243 62.483 63.100 -0.624 0.000 0.810 218 P CB 1.734 32.917 31.700 -0.862 0.000 1.008 219 T N -0.837 113.667 114.554 -0.083 0.000 2.824 219 T HA 0.604 5.312 4.350 0.598 0.000 0.280 219 T C 0.355 175.043 174.700 -0.021 0.000 0.995 219 T CA -0.625 61.475 62.100 -0.001 0.000 1.009 219 T CB 0.849 69.714 68.868 -0.006 0.000 0.955 219 T HN 0.396 nan 8.240 nan 0.000 0.452 220 V N 0.000 119.908 119.914 -0.010 0.000 2.409 220 V HA 0.000 4.479 4.120 0.598 0.000 0.244 220 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 220 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556