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 3h7a_1_B DATA FIRST_RESID 2 DATA SEQUENCE TPRNATVAVI GAGDYIGAEI AKKFAAEGFT VFAGRRNGEK LAPLVAEIEA DATA SEQUENCE AGGRIVARSL DARNEDEVTA FLNAADAHAP LEVTIFNVGA NVNFPILETT DATA SEQUENCE DRVFRKVWEM ACWAGFVSGR ESARLMLAHG QGKIFFTGAT ASLRGGSGFA DATA SEQUENCE AFASAKFGLR AVAQSMAREL MPKNIHVAHL IIDXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX MPPAAVAGAY WQLYQQPKSA WTFEMEIRPY 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.671 174.700 -0.048 0.000 1.109 2 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 2 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 3 P HA 0.365 nan 4.420 nan 0.000 0.271 3 P C -0.419 176.836 177.300 -0.074 0.000 1.216 3 P CA -0.445 62.625 63.100 -0.050 0.000 0.771 3 P CB 0.792 32.481 31.700 -0.019 0.000 0.864 4 R N 1.733 122.151 120.500 -0.136 0.000 2.490 4 R HA 0.133 4.473 4.340 0.000 0.000 0.280 4 R C 0.993 177.253 176.300 -0.066 0.000 1.077 4 R CA -0.222 55.779 56.100 -0.165 0.000 1.065 4 R CB 0.294 30.345 30.300 -0.415 0.000 1.003 4 R HN 0.527 nan 8.270 nan 0.000 0.470 5 N N 1.528 120.207 118.700 -0.036 0.000 3.178 5 N HA 0.168 4.908 4.740 0.000 0.000 0.300 5 N C -1.486 174.038 175.510 0.023 0.000 1.242 5 N CA -0.121 52.930 53.050 0.002 0.000 1.192 5 N CB 0.252 38.734 38.487 -0.008 0.000 1.463 5 N HN 0.557 nan 8.380 nan 0.000 0.539 6 A N 0.667 123.534 122.820 0.078 0.000 2.604 6 A HA 0.467 4.788 4.320 0.000 0.000 0.295 6 A C -0.438 177.299 177.584 0.256 0.000 1.067 6 A CA -0.742 51.387 52.037 0.155 0.000 0.683 6 A CB 1.226 20.383 19.000 0.261 0.000 1.281 6 A HN 0.314 nan 8.150 nan 0.000 0.407 7 T N -1.205 113.439 114.554 0.149 0.000 2.918 7 T HA 0.736 5.086 4.350 0.000 0.000 0.286 7 T C -0.640 174.023 174.700 -0.060 0.000 1.026 7 T CA -0.743 61.404 62.100 0.078 0.000 1.031 7 T CB 1.530 70.336 68.868 -0.104 0.000 1.046 7 T HN 0.957 nan 8.240 nan 0.000 0.479 8 V N 1.526 121.362 119.914 -0.130 0.000 2.409 8 V HA 0.695 4.815 4.120 0.000 0.000 0.291 8 V C 0.291 176.256 176.094 -0.214 0.000 1.020 8 V CA -1.070 61.019 62.300 -0.352 0.000 0.848 8 V CB 1.225 32.697 31.823 -0.585 0.000 0.990 8 V HN 1.270 nan 8.190 nan 0.000 0.430 9 A N 4.963 127.646 122.820 -0.228 0.000 2.269 9 A HA 0.684 5.004 4.320 0.000 0.000 0.302 9 A C -0.397 177.154 177.584 -0.056 0.000 1.266 9 A CA -0.335 51.680 52.037 -0.036 0.000 0.894 9 A CB 0.673 19.684 19.000 0.019 0.000 1.147 9 A HN 0.692 nan 8.150 nan 0.000 0.537 10 V N 5.392 125.331 119.914 0.042 0.000 2.294 10 V HA 0.195 4.315 4.120 0.000 0.000 0.272 10 V C -0.106 175.961 176.094 -0.045 0.000 1.027 10 V CA 0.014 62.272 62.300 -0.070 0.000 0.823 10 V CB 0.476 32.248 31.823 -0.086 0.000 1.030 10 V HN 0.744 nan 8.190 nan 0.000 0.457 11 I N 4.810 125.305 120.570 -0.125 0.000 2.294 11 I HA 0.545 4.715 4.170 0.000 0.000 0.295 11 I C 1.031 176.951 176.117 -0.328 0.000 1.098 11 I CA 0.376 61.527 61.300 -0.248 0.000 1.277 11 I CB 0.717 38.640 38.000 -0.129 0.000 1.434 11 I HN 0.827 nan 8.210 nan 0.000 0.498 12 G N 4.618 113.250 108.800 -0.281 0.000 2.797 12 G HA2 -0.026 3.934 3.960 0.000 0.000 0.192 12 G HA3 -0.026 3.934 3.960 0.000 0.000 0.192 12 G C 0.222 175.022 174.900 -0.167 0.000 1.101 12 G CA -0.231 44.720 45.100 -0.248 0.000 0.930 12 G HN 0.800 nan 8.290 nan 0.000 0.512 13 A N -0.269 122.471 122.820 -0.134 0.000 2.415 13 A HA 0.663 4.983 4.320 0.000 0.000 0.248 13 A C 2.027 179.551 177.584 -0.101 0.000 1.299 13 A CA 1.447 53.429 52.037 -0.093 0.000 0.899 13 A CB 0.040 19.003 19.000 -0.061 0.000 0.997 13 A HN 1.584 nan 8.150 nan 0.000 0.506 14 G N 0.151 108.880 108.800 -0.118 0.000 2.683 14 G HA2 0.147 4.107 3.960 0.000 0.000 0.213 14 G HA3 0.147 4.107 3.960 0.000 0.000 0.213 14 G C 0.381 175.177 174.900 -0.174 0.000 1.142 14 G CA 0.603 45.624 45.100 -0.132 0.000 0.793 14 G HN 0.637 nan 8.290 nan 0.000 0.534 15 D N -1.289 119.020 120.400 -0.153 0.000 2.478 15 D HA 0.215 4.855 4.640 0.000 0.000 0.263 15 D C 0.844 177.033 176.300 -0.185 0.000 1.153 15 D CA -1.135 52.756 54.000 -0.181 0.000 1.038 15 D CB 0.293 41.055 40.800 -0.063 0.000 1.120 15 D HN 0.036 nan 8.370 nan 0.000 0.564 16 Y N -0.600 119.694 120.300 -0.010 0.000 2.242 16 Y HA -0.020 4.531 4.550 0.000 0.000 0.291 16 Y C 2.302 178.206 175.900 0.008 0.000 1.137 16 Y CA 0.822 58.920 58.100 -0.003 0.000 1.181 16 Y CB -0.577 37.880 38.460 -0.005 0.000 0.989 16 Y HN 0.275 nan 8.280 nan 0.000 0.527 17 I N -0.598 120.066 120.570 0.157 0.000 2.142 17 I HA -0.282 3.888 4.170 0.000 0.000 0.240 17 I C 2.698 178.870 176.117 0.092 0.000 1.078 17 I CA 1.632 63.002 61.300 0.117 0.000 1.343 17 I CB -0.959 37.100 38.000 0.099 0.000 1.046 17 I HN 0.285 nan 8.210 nan 0.000 0.405 18 G N 0.325 109.147 108.800 0.038 0.000 2.440 18 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 18 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 18 G C 1.838 176.743 174.900 0.008 0.000 1.154 18 G CA 0.887 45.986 45.100 -0.002 0.000 0.767 18 G HN 0.508 nan 8.290 nan 0.000 0.552 19 A N 0.529 123.352 122.820 0.006 0.000 1.902 19 A HA 0.003 4.323 4.320 0.000 0.000 0.217 19 A C 2.254 179.868 177.584 0.051 0.000 1.181 19 A CA 1.887 53.932 52.037 0.013 0.000 0.623 19 A CB -0.277 18.722 19.000 -0.003 0.000 0.818 19 A HN 0.278 nan 8.150 nan 0.000 0.443 20 E N -0.016 120.233 120.200 0.082 0.000 2.106 20 E HA -0.115 4.235 4.350 0.000 0.000 0.192 20 E C 1.952 178.620 176.600 0.113 0.000 0.984 20 E CA 0.879 57.332 56.400 0.089 0.000 0.806 20 E CB -0.384 29.374 29.700 0.097 0.000 0.750 20 E HN 0.739 nan 8.360 nan 0.000 0.458 21 I N 1.070 121.727 120.570 0.146 0.000 2.179 21 I HA -0.272 3.898 4.170 0.000 0.000 0.242 21 I C 2.487 178.744 176.117 0.234 0.000 1.088 21 I CA 1.153 62.592 61.300 0.231 0.000 1.357 21 I CB -0.348 37.749 38.000 0.162 0.000 1.051 21 I HN 0.000 nan 8.210 nan 0.000 0.409 22 A N 0.848 123.735 122.820 0.111 0.000 1.877 22 A HA -0.234 4.086 4.320 0.000 0.000 0.216 22 A C 2.321 179.958 177.584 0.088 0.000 1.186 22 A CA 1.698 53.784 52.037 0.082 0.000 0.620 22 A CB -0.511 18.504 19.000 0.026 0.000 0.822 22 A HN 0.306 nan 8.150 nan 0.000 0.443 23 K N -0.551 119.883 120.400 0.056 0.000 2.074 23 K HA -0.232 4.088 4.320 0.000 0.000 0.209 23 K C 2.222 178.815 176.600 -0.012 0.000 1.048 23 K CA 1.817 58.115 56.287 0.019 0.000 0.926 23 K CB -0.144 32.363 32.500 0.011 0.000 0.713 23 K HN 0.339 nan 8.250 nan 0.000 0.444 24 K N 0.859 121.254 120.400 -0.008 0.000 2.025 24 K HA -0.089 4.231 4.320 0.000 0.000 0.207 24 K C 1.750 178.175 176.600 -0.292 0.000 1.049 24 K CA 1.506 57.688 56.287 -0.174 0.000 0.933 24 K CB -0.400 31.998 32.500 -0.170 0.000 0.714 24 K HN 0.021 nan 8.250 nan 0.000 0.438 25 F N 0.333 120.232 119.950 -0.085 0.000 2.259 25 F HA 0.028 4.555 4.527 0.000 0.000 0.298 25 F C 2.179 178.018 175.800 0.065 0.000 1.088 25 F CA 0.975 58.960 58.000 -0.026 0.000 1.358 25 F CB -0.386 38.558 39.000 -0.094 0.000 1.040 25 F HN 0.130 nan 8.300 nan 0.000 0.505 26 A N -0.092 122.819 122.820 0.152 0.000 1.929 26 A HA 0.011 4.331 4.320 0.000 0.000 0.216 26 A C 2.348 179.930 177.584 -0.004 0.000 1.176 26 A CA 1.365 53.453 52.037 0.086 0.000 0.628 26 A CB -1.098 17.930 19.000 0.046 0.000 0.816 26 A HN 0.270 nan 8.150 nan 0.000 0.444 27 A N -0.481 122.292 122.820 -0.079 0.000 2.015 27 A HA -0.059 4.261 4.320 0.000 0.000 0.219 27 A C 1.603 179.068 177.584 -0.199 0.000 1.163 27 A CA 1.363 53.316 52.037 -0.140 0.000 0.646 27 A CB -0.201 18.692 19.000 -0.179 0.000 0.806 27 A HN 0.399 nan 8.150 nan 0.000 0.448 28 E N -1.178 118.865 120.200 -0.262 0.000 2.465 28 E HA 0.236 4.587 4.350 0.000 0.000 0.191 28 E C 1.033 177.535 176.600 -0.164 0.000 1.053 28 E CA 0.594 56.811 56.400 -0.305 0.000 0.869 28 E CB 0.008 29.286 29.700 -0.703 0.000 0.977 28 E HN 0.757 nan 8.360 nan 0.000 0.483 29 G N 0.985 109.724 108.800 -0.102 0.000 2.159 29 G HA2 -0.250 3.710 3.960 0.000 0.000 0.227 29 G HA3 -0.250 3.710 3.960 0.000 0.000 0.227 29 G C -0.013 174.792 174.900 -0.158 0.000 0.986 29 G CA -0.372 44.646 45.100 -0.138 0.000 0.651 29 G HN 0.174 nan 8.290 nan 0.000 0.523 30 F N 1.339 121.307 119.950 0.029 0.000 2.371 30 F HA 0.583 5.110 4.527 0.000 0.000 0.329 30 F C 1.235 177.058 175.800 0.039 0.000 1.107 30 F CA -0.087 57.945 58.000 0.054 0.000 1.137 30 F CB 1.291 40.345 39.000 0.091 0.000 1.214 30 F HN -0.083 nan 8.300 nan 0.000 0.536 31 T N 2.656 117.362 114.554 0.253 0.000 2.761 31 T HA 0.345 4.695 4.350 0.000 0.000 0.296 31 T C -0.273 174.509 174.700 0.136 0.000 0.934 31 T CA -0.433 61.753 62.100 0.142 0.000 1.091 31 T CB 0.523 69.458 68.868 0.111 0.000 0.896 31 T HN 0.211 nan 8.240 nan 0.000 0.515 32 V N 4.908 124.857 119.914 0.058 0.000 2.432 32 V HA 0.348 4.468 4.120 0.000 0.000 0.275 32 V C -0.294 175.785 176.094 -0.025 0.000 1.043 32 V CA -0.692 61.632 62.300 0.040 0.000 0.925 32 V CB 0.494 32.332 31.823 0.025 0.000 0.985 32 V HN 0.717 nan 8.190 nan 0.000 0.466 33 F N 3.806 123.651 119.950 -0.176 0.000 2.390 33 F HA 0.628 5.155 4.527 0.000 0.000 0.361 33 F C 0.639 176.488 175.800 0.082 0.000 1.124 33 F CA -0.422 57.460 58.000 -0.196 0.000 1.149 33 F CB 1.118 39.791 39.000 -0.544 0.000 1.160 33 F HN 0.530 nan 8.300 nan 0.000 0.501 34 A N 3.046 125.967 122.820 0.168 0.000 2.288 34 A HA 0.789 5.109 4.320 0.000 0.000 0.320 34 A C 0.044 177.763 177.584 0.224 0.000 1.217 34 A CA -0.399 51.739 52.037 0.168 0.000 0.840 34 A CB 0.583 19.596 19.000 0.021 0.000 1.179 34 A HN 0.825 nan 8.150 nan 0.000 0.504 35 G N 1.667 110.506 108.800 0.065 0.000 2.513 35 G HA2 0.667 4.627 3.960 0.000 0.000 0.317 35 G HA3 0.667 4.627 3.960 0.000 0.000 0.317 35 G C -0.477 174.314 174.900 -0.181 0.000 1.277 35 G CA -0.770 44.231 45.100 -0.165 0.000 0.955 35 G HN 1.104 nan 8.290 nan 0.000 0.484 36 R N 0.742 121.163 120.500 -0.132 0.000 2.781 36 R HA 0.502 4.842 4.340 0.000 0.000 0.269 36 R C 0.482 176.725 176.300 -0.094 0.000 1.025 36 R CA -1.044 54.983 56.100 -0.121 0.000 0.914 36 R CB 1.432 31.673 30.300 -0.099 0.000 1.236 36 R HN 0.345 nan 8.270 nan 0.000 0.465 37 R N 0.327 120.780 120.500 -0.078 0.000 2.096 37 R HA -0.125 4.215 4.340 0.000 0.000 0.240 37 R C 0.231 176.509 176.300 -0.037 0.000 1.139 37 R CA 1.801 57.871 56.100 -0.051 0.000 0.952 37 R CB -0.299 29.979 30.300 -0.037 0.000 0.854 37 R HN 0.626 nan 8.270 nan 0.000 0.436 38 N N -0.004 118.673 118.700 -0.038 0.000 2.609 38 N HA 0.043 4.784 4.740 0.000 0.000 0.234 38 N C 0.608 176.098 175.510 -0.032 0.000 1.001 38 N CA -0.183 52.850 53.050 -0.029 0.000 0.926 38 N CB 1.425 39.896 38.487 -0.026 0.000 1.130 38 N HN 0.136 nan 8.380 nan 0.000 0.510 39 G N 2.302 111.088 108.800 -0.023 0.000 2.470 39 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 39 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 39 G C 1.087 175.973 174.900 -0.024 0.000 1.121 39 G CA 0.582 45.669 45.100 -0.021 0.000 0.766 39 G HN 0.652 nan 8.290 nan 0.000 0.553 40 E N 0.121 120.308 120.200 -0.021 0.000 2.204 40 E HA -0.057 4.293 4.350 0.000 0.000 0.194 40 E C 2.222 178.805 176.600 -0.028 0.000 0.989 40 E CA 0.557 56.944 56.400 -0.022 0.000 0.824 40 E CB -0.032 29.658 29.700 -0.017 0.000 0.756 40 E HN 0.346 nan 8.360 nan 0.000 0.477 41 K N 0.385 120.765 120.400 -0.034 0.000 2.442 41 K HA -0.041 4.279 4.320 0.000 0.000 0.198 41 K C 1.548 178.118 176.600 -0.051 0.000 1.042 41 K CA 0.375 56.636 56.287 -0.044 0.000 0.958 41 K CB 0.111 32.580 32.500 -0.052 0.000 0.766 41 K HN 0.135 nan 8.250 nan 0.000 0.474 42 L N -0.225 120.970 121.223 -0.047 0.000 2.552 42 L HA -0.004 4.336 4.340 0.000 0.000 0.227 42 L C 2.210 179.054 176.870 -0.042 0.000 1.146 42 L CA 0.061 54.871 54.840 -0.048 0.000 0.858 42 L CB -0.292 41.740 42.059 -0.046 0.000 0.969 42 L HN 0.131 nan 8.230 nan 0.000 0.451 43 A N 1.182 123.980 122.820 -0.037 0.000 1.917 43 A HA -0.140 4.180 4.320 0.000 0.000 0.219 43 A C 0.025 177.592 177.584 -0.028 0.000 1.182 43 A CA 1.658 53.676 52.037 -0.031 0.000 0.633 43 A CB -1.645 17.340 19.000 -0.026 0.000 0.819 43 A HN 0.279 nan 8.150 nan 0.000 0.448 44 P HA -0.143 nan 4.420 nan 0.000 0.215 44 P C 1.646 178.934 177.300 -0.020 0.000 1.153 44 P CA 0.903 63.991 63.100 -0.020 0.000 0.853 44 P CB -0.093 31.596 31.700 -0.018 0.000 0.788 45 L N -0.494 120.713 121.223 -0.027 0.000 2.017 45 L HA -0.134 4.206 4.340 0.000 0.000 0.208 45 L C 2.158 179.012 176.870 -0.026 0.000 1.073 45 L CA 1.850 56.675 54.840 -0.024 0.000 0.745 45 L CB -1.178 40.862 42.059 -0.032 0.000 0.894 45 L HN -0.196 nan 8.230 nan 0.000 0.432 46 V N 0.114 120.007 119.914 -0.035 0.000 2.295 46 V HA -0.303 3.817 4.120 0.000 0.000 0.246 46 V C 2.817 178.892 176.094 -0.031 0.000 1.049 46 V CA 1.669 63.945 62.300 -0.041 0.000 1.024 46 V CB -1.475 30.317 31.823 -0.050 0.000 0.648 46 V HN 0.617 nan 8.190 nan 0.000 0.447 47 A N -0.430 122.375 122.820 -0.026 0.000 1.883 47 A HA -0.312 4.008 4.320 0.000 0.000 0.217 47 A C 2.301 179.875 177.584 -0.017 0.000 1.186 47 A CA 2.238 54.263 52.037 -0.020 0.000 0.624 47 A CB -0.575 18.415 19.000 -0.016 0.000 0.822 47 A HN 0.631 nan 8.150 nan 0.000 0.444 48 E N -0.435 119.757 120.200 -0.014 0.000 2.077 48 E HA -0.149 4.201 4.350 0.000 0.000 0.193 48 E C 1.919 178.511 176.600 -0.014 0.000 0.989 48 E CA 1.180 57.574 56.400 -0.011 0.000 0.800 48 E CB -0.189 29.508 29.700 -0.005 0.000 0.746 48 E HN 0.675 nan 8.360 nan 0.000 0.452 49 I N 0.793 121.353 120.570 -0.017 0.000 2.252 49 I HA -0.230 3.940 4.170 0.000 0.000 0.245 49 I C 2.233 178.338 176.117 -0.020 0.000 1.102 49 I CA 1.211 62.501 61.300 -0.018 0.000 1.385 49 I CB -0.206 37.783 38.000 -0.018 0.000 1.064 49 I HN 0.157 nan 8.210 nan 0.000 0.414 50 E N 0.832 121.018 120.200 -0.022 0.000 2.106 50 E HA -0.166 4.184 4.350 0.000 0.000 0.192 50 E C 2.283 178.873 176.600 -0.017 0.000 0.984 50 E CA 1.116 57.503 56.400 -0.020 0.000 0.806 50 E CB -0.117 29.569 29.700 -0.023 0.000 0.750 50 E HN 0.482 nan 8.360 nan 0.000 0.458 51 A N 1.179 123.989 122.820 -0.016 0.000 2.015 51 A HA -0.013 4.307 4.320 0.000 0.000 0.219 51 A C 2.221 179.795 177.584 -0.016 0.000 1.163 51 A CA 1.370 53.398 52.037 -0.015 0.000 0.646 51 A CB -0.257 18.735 19.000 -0.013 0.000 0.806 51 A HN 0.253 nan 8.150 nan 0.000 0.448 52 A N -1.967 120.842 122.820 -0.018 0.000 2.251 52 A HA 0.428 4.748 4.320 0.000 0.000 0.209 52 A C 1.661 179.231 177.584 -0.023 0.000 1.187 52 A CA 1.159 53.183 52.037 -0.022 0.000 0.823 52 A CB -0.740 18.245 19.000 -0.025 0.000 0.846 52 A HN 1.786 nan 8.150 nan 0.000 0.486 53 G N -2.248 106.540 108.800 -0.020 0.000 2.179 53 G HA2 -0.004 3.956 3.960 0.000 0.000 0.220 53 G HA3 -0.004 3.956 3.960 0.000 0.000 0.220 53 G C 0.639 175.528 174.900 -0.018 0.000 0.990 53 G CA 0.114 45.203 45.100 -0.019 0.000 0.646 53 G HN 1.321 nan 8.290 nan 0.000 0.517 54 G N -0.584 108.205 108.800 -0.018 0.000 2.502 54 G HA2 0.661 4.621 3.960 0.000 0.000 0.305 54 G HA3 0.661 4.621 3.960 0.000 0.000 0.305 54 G C -0.202 174.693 174.900 -0.008 0.000 1.190 54 G CA -0.858 44.235 45.100 -0.012 0.000 0.933 54 G HN 0.436 nan 8.290 nan 0.000 0.503 55 R N -0.473 120.029 120.500 0.002 0.000 2.494 55 R HA 0.633 4.973 4.340 0.000 0.000 0.305 55 R C -0.909 175.371 176.300 -0.034 0.000 0.959 55 R CA -0.528 55.570 56.100 -0.004 0.000 0.864 55 R CB 2.164 32.484 30.300 0.033 0.000 1.159 55 R HN 0.456 nan 8.270 nan 0.000 0.446 56 I N 1.922 122.438 120.570 -0.090 0.000 2.692 56 I HA 0.339 4.509 4.170 0.000 0.000 0.293 56 I C -1.517 174.433 176.117 -0.278 0.000 1.200 56 I CA -1.011 60.192 61.300 -0.161 0.000 1.036 56 I CB 2.190 40.130 38.000 -0.100 0.000 1.258 56 I HN 0.324 nan 8.210 nan 0.000 0.421 57 V N 6.950 126.551 119.914 -0.522 0.000 2.384 57 V HA 0.664 4.784 4.120 0.000 0.000 0.287 57 V C 0.365 176.177 176.094 -0.470 0.000 1.020 57 V CA -0.468 61.435 62.300 -0.661 0.000 0.850 57 V CB 1.291 32.267 31.823 -1.411 0.000 0.987 57 V HN 0.781 nan 8.190 nan 0.000 0.436 58 A N 6.296 128.970 122.820 -0.245 0.000 2.290 58 A HA 0.855 5.175 4.320 0.000 0.000 0.310 58 A C 0.013 177.572 177.584 -0.042 0.000 1.202 58 A CA -0.537 51.437 52.037 -0.106 0.000 0.837 58 A CB 0.601 19.556 19.000 -0.074 0.000 1.139 58 A HN 0.861 nan 8.150 nan 0.000 0.509 59 R N 1.188 121.730 120.500 0.070 0.000 2.795 59 R HA 0.552 4.892 4.340 0.000 0.000 0.275 59 R C -0.699 175.646 176.300 0.076 0.000 0.981 59 R CA -0.630 55.543 56.100 0.122 0.000 0.917 59 R CB 2.260 32.739 30.300 0.300 0.000 1.202 59 R HN 0.664 nan 8.270 nan 0.000 0.469 60 S N 1.618 117.347 115.700 0.049 0.000 2.523 60 S HA 0.407 4.878 4.470 0.000 0.000 0.275 60 S C -0.969 173.632 174.600 0.003 0.000 1.281 60 S CA -0.355 57.851 58.200 0.010 0.000 1.050 60 S CB 0.530 63.737 63.200 0.011 0.000 0.937 60 S HN 0.336 nan 8.310 nan 0.000 0.492 61 L N 3.766 124.952 121.223 -0.062 0.000 2.562 61 L HA 0.509 4.849 4.340 0.000 0.000 0.266 61 L C -1.665 175.145 176.870 -0.101 0.000 0.949 61 L CA -0.405 54.367 54.840 -0.114 0.000 0.879 61 L CB 2.108 43.968 42.059 -0.332 0.000 1.278 61 L HN 0.463 nan 8.230 nan 0.000 0.404 62 D N 3.808 124.178 120.400 -0.049 0.000 2.443 62 D HA 0.532 5.173 4.640 0.000 0.000 0.221 62 D C 0.910 177.206 176.300 -0.007 0.000 1.097 62 D CA 0.389 54.377 54.000 -0.020 0.000 0.865 62 D CB 1.966 42.774 40.800 0.014 0.000 1.034 62 D HN 0.707 nan 8.370 nan 0.000 0.511 63 A N 4.475 127.284 122.820 -0.019 0.000 2.121 63 A HA -0.127 4.193 4.320 0.000 0.000 0.218 63 A C 1.998 179.630 177.584 0.081 0.000 1.154 63 A CA 0.815 52.859 52.037 0.012 0.000 0.679 63 A CB -0.184 18.841 19.000 0.042 0.000 0.795 63 A HN 0.618 nan 8.150 nan 0.000 0.458 64 R N -0.111 120.464 120.500 0.125 0.000 2.152 64 R HA -0.061 4.279 4.340 0.000 0.000 0.232 64 R C 0.427 176.905 176.300 0.296 0.000 1.117 64 R CA 0.765 57.006 56.100 0.235 0.000 0.981 64 R CB -0.256 30.150 30.300 0.177 0.000 0.870 64 R HN 0.400 nan 8.270 nan 0.000 0.451 65 N N 1.977 120.782 118.700 0.175 0.000 2.415 65 N HA -0.058 4.682 4.740 0.000 0.000 0.246 65 N C 0.833 176.428 175.510 0.142 0.000 1.078 65 N CA 0.042 53.194 53.050 0.171 0.000 0.942 65 N CB 0.920 39.469 38.487 0.103 0.000 1.140 65 N HN 0.212 nan 8.380 nan 0.000 0.501 66 E N 2.696 123.026 120.200 0.216 0.000 2.204 66 E HA -0.194 4.156 4.350 0.000 0.000 0.195 66 E C -0.091 176.542 176.600 0.055 0.000 0.990 66 E CA 1.114 57.570 56.400 0.093 0.000 0.821 66 E CB 0.094 29.910 29.700 0.195 0.000 0.750 66 E HN 0.505 nan 8.360 nan 0.000 0.477 67 D N 1.504 121.957 120.400 0.089 0.000 2.149 67 D HA -0.080 4.560 4.640 0.000 0.000 0.201 67 D C 1.830 178.166 176.300 0.059 0.000 0.972 67 D CA 0.849 54.889 54.000 0.067 0.000 0.835 67 D CB -0.082 40.762 40.800 0.074 0.000 0.966 67 D HN 0.412 nan 8.370 nan 0.000 0.476 68 E N 0.414 120.652 120.200 0.064 0.000 2.072 68 E HA -0.088 4.262 4.350 0.000 0.000 0.191 68 E C 2.301 178.946 176.600 0.076 0.000 0.985 68 E CA 0.418 56.859 56.400 0.068 0.000 0.801 68 E CB 0.208 29.938 29.700 0.049 0.000 0.750 68 E HN 0.040 nan 8.360 nan 0.000 0.452 69 V N 1.254 121.187 119.914 0.031 0.000 2.295 69 V HA -0.259 3.861 4.120 0.000 0.000 0.246 69 V C 2.316 178.445 176.094 0.059 0.000 1.049 69 V CA 2.210 64.521 62.300 0.018 0.000 1.024 69 V CB -0.720 31.061 31.823 -0.071 0.000 0.648 69 V HN 0.345 nan 8.190 nan 0.000 0.447 70 T N 0.417 114.978 114.554 0.011 0.000 2.746 70 T HA -0.166 4.184 4.350 0.000 0.000 0.267 70 T C 2.007 176.723 174.700 0.027 0.000 1.039 70 T CA 1.628 63.726 62.100 -0.004 0.000 1.142 70 T CB -0.421 68.436 68.868 -0.019 0.000 0.866 70 T HN 0.569 nan 8.240 nan 0.000 0.444 71 A N 0.782 123.639 122.820 0.062 0.000 1.929 71 A HA 0.079 4.399 4.320 0.000 0.000 0.216 71 A C 1.995 179.635 177.584 0.094 0.000 1.176 71 A CA 0.942 53.019 52.037 0.066 0.000 0.628 71 A CB -0.906 18.141 19.000 0.078 0.000 0.816 71 A HN 0.471 nan 8.150 nan 0.000 0.444 72 F N 0.630 120.573 119.950 -0.011 0.000 2.126 72 F HA -0.155 4.372 4.527 0.000 0.000 0.299 72 F C 1.862 177.613 175.800 -0.083 0.000 1.096 72 F CA 1.846 59.846 58.000 0.000 0.000 1.255 72 F CB -0.144 38.863 39.000 0.012 0.000 0.997 72 F HN 0.142 nan 8.300 nan 0.000 0.479 73 L N -0.199 121.030 121.223 0.009 0.000 2.095 73 L HA -0.183 4.157 4.340 0.000 0.000 0.204 73 L C 2.234 178.974 176.870 -0.218 0.000 1.080 73 L CA 0.903 55.655 54.840 -0.146 0.000 0.759 73 L CB -0.862 41.168 42.059 -0.048 0.000 0.914 73 L HN 0.103 nan 8.230 nan 0.000 0.439 74 N N 0.630 119.251 118.700 -0.132 0.000 2.104 74 N HA -0.181 4.559 4.740 0.000 0.000 0.190 74 N C 1.873 177.283 175.510 -0.167 0.000 1.024 74 N CA 1.644 54.623 53.050 -0.118 0.000 0.853 74 N CB -0.346 38.104 38.487 -0.061 0.000 1.008 74 N HN 0.314 nan 8.380 nan 0.000 0.424 75 A N 0.828 123.532 122.820 -0.194 0.000 1.908 75 A HA -0.021 4.299 4.320 0.000 0.000 0.218 75 A C 2.367 179.625 177.584 -0.542 0.000 1.181 75 A CA 2.092 54.001 52.037 -0.213 0.000 0.627 75 A CB -0.911 18.043 19.000 -0.077 0.000 0.818 75 A HN 0.334 nan 8.150 nan 0.000 0.445 76 A N -0.246 121.968 122.820 -1.011 0.000 1.877 76 A HA -0.195 4.125 4.320 0.000 0.000 0.216 76 A C 1.865 179.033 177.584 -0.692 0.000 1.186 76 A CA 2.149 53.240 52.037 -1.577 0.000 0.620 76 A CB -0.760 17.415 19.000 -1.375 0.000 0.822 76 A HN 0.528 nan 8.150 nan 0.000 0.443 77 D N -0.539 119.625 120.400 -0.393 0.000 2.178 77 D HA 0.017 4.657 4.640 0.000 0.000 0.201 77 D C 1.958 178.207 176.300 -0.085 0.000 0.980 77 D CA 1.308 55.207 54.000 -0.167 0.000 0.842 77 D CB -0.120 40.640 40.800 -0.067 0.000 0.948 77 D HN 0.354 nan 8.370 nan 0.000 0.472 78 A N -0.932 121.827 122.820 -0.102 0.000 1.930 78 A HA -0.153 4.167 4.320 0.000 0.000 0.217 78 A C 2.021 179.607 177.584 0.004 0.000 1.175 78 A CA 1.750 53.767 52.037 -0.034 0.000 0.627 78 A CB -0.935 18.047 19.000 -0.030 0.000 0.815 78 A HN 0.464 nan 8.150 nan 0.000 0.443 79 H N -0.543 118.465 119.070 -0.102 0.000 2.293 79 H HA 0.256 4.812 4.556 0.000 0.000 0.300 79 H C 0.643 175.964 175.328 -0.012 0.000 1.082 79 H CA 1.538 57.580 56.048 -0.010 0.000 1.308 79 H CB -0.063 29.747 29.762 0.079 0.000 1.375 79 H HN 0.585 nan 8.280 nan 0.000 0.495 80 A N -0.965 121.933 122.820 0.131 0.000 2.605 80 A HA 0.404 4.724 4.320 0.000 0.000 0.294 80 A C -2.756 174.803 177.584 -0.042 0.000 1.062 80 A CA -1.450 50.620 52.037 0.054 0.000 0.682 80 A CB 0.841 19.929 19.000 0.146 0.000 1.278 80 A HN 0.052 nan 8.150 nan 0.000 0.410 81 P HA 0.092 nan 4.420 nan 0.000 0.257 81 P C -0.285 176.877 177.300 -0.231 0.000 1.162 81 P CA 0.288 63.162 63.100 -0.377 0.000 0.762 81 P CB 0.115 31.442 31.700 -0.622 0.000 0.753 82 L N 4.460 125.575 121.223 -0.179 0.000 2.530 82 L HA 0.020 4.360 4.340 0.000 0.000 0.273 82 L C 1.065 177.863 176.870 -0.119 0.000 1.141 82 L CA 1.027 55.778 54.840 -0.149 0.000 0.905 82 L CB -0.350 41.622 42.059 -0.144 0.000 1.202 82 L HN 0.399 nan 8.230 nan 0.000 0.473 83 E N 2.827 122.960 120.200 -0.112 0.000 2.372 83 E HA 0.213 4.563 4.350 0.000 0.000 0.201 83 E C -0.723 175.760 176.600 -0.194 0.000 0.938 83 E CA 0.141 56.502 56.400 -0.065 0.000 0.944 83 E CB 0.865 30.645 29.700 0.133 0.000 0.937 83 E HN 0.456 nan 8.360 nan 0.000 0.495 84 V N 1.000 120.691 119.914 -0.371 0.000 2.668 84 V HA 0.282 4.402 4.120 0.000 0.000 0.304 84 V C -0.547 175.216 176.094 -0.552 0.000 1.071 84 V CA -0.809 61.147 62.300 -0.573 0.000 0.894 84 V CB 2.033 33.366 31.823 -0.816 0.000 1.008 84 V HN -0.063 nan 8.190 nan 0.000 0.425 85 T N 5.904 120.127 114.554 -0.551 0.000 2.779 85 T HA 0.709 5.059 4.350 0.000 0.000 0.280 85 T C -0.423 173.956 174.700 -0.534 0.000 0.987 85 T CA -0.122 61.709 62.100 -0.449 0.000 0.966 85 T CB 1.014 69.681 68.868 -0.335 0.000 0.933 85 T HN 0.417 nan 8.240 nan 0.000 0.442 86 I N 3.531 123.827 120.570 -0.456 0.000 2.382 86 I HA 0.374 4.544 4.170 0.000 0.000 0.285 86 I C -0.768 175.200 176.117 -0.248 0.000 1.007 86 I CA -0.750 60.281 61.300 -0.449 0.000 1.142 86 I CB 1.100 38.731 38.000 -0.615 0.000 1.289 86 I HN 0.543 nan 8.210 nan 0.000 0.453 87 F N 6.886 126.641 119.950 -0.325 0.000 2.371 87 F HA 0.393 4.920 4.527 0.000 0.000 0.363 87 F C 0.264 176.052 175.800 -0.020 0.000 1.122 87 F CA -0.334 57.574 58.000 -0.154 0.000 1.129 87 F CB 0.517 39.465 39.000 -0.087 0.000 1.173 87 F HN 0.437 nan 8.300 nan 0.000 0.489 88 N N 5.245 123.603 118.700 -0.571 0.000 2.765 88 N HA 0.280 5.020 4.740 0.000 0.000 0.277 88 N C -2.038 173.203 175.510 -0.448 0.000 1.750 88 N CA -0.208 52.641 53.050 -0.334 0.000 0.827 88 N CB 0.725 39.118 38.487 -0.156 0.000 1.200 88 N HN 0.245 nan 8.380 nan 0.000 0.494 89 V N 1.340 120.852 119.914 -0.671 0.000 2.284 89 V HA 0.615 4.735 4.120 0.000 0.000 0.274 89 V C 1.235 177.283 176.094 -0.076 0.000 1.023 89 V CA -0.673 61.376 62.300 -0.419 0.000 0.808 89 V CB 0.801 32.285 31.823 -0.565 0.000 1.035 89 V HN 0.488 nan 8.190 nan 0.000 0.445 90 G N 3.179 111.983 108.800 0.006 0.000 2.489 90 G HA2 0.580 4.540 3.960 0.000 0.000 0.271 90 G HA3 0.580 4.540 3.960 0.000 0.000 0.271 90 G C 0.336 175.338 174.900 0.171 0.000 1.427 90 G CA 0.204 45.393 45.100 0.148 0.000 1.057 90 G HN 1.543 nan 8.290 nan 0.000 0.532 91 A N -1.116 121.781 122.820 0.128 0.000 2.263 91 A HA 0.089 4.409 4.320 0.000 0.000 0.224 91 A C 0.130 177.439 177.584 -0.458 0.000 2.879 91 A CA -0.354 51.694 52.037 0.018 0.000 1.767 91 A CB -1.280 17.868 19.000 0.247 0.000 0.207 91 A HN 0.555 nan 8.150 nan 0.000 0.702 92 N N 1.611 119.870 118.700 -0.736 0.000 2.423 92 N HA 0.298 5.038 4.740 0.000 0.000 0.275 92 N C -0.043 175.167 175.510 -0.500 0.000 1.283 92 N CA 1.558 53.929 53.050 -1.131 0.000 0.932 92 N CB 0.598 38.740 38.487 -0.576 0.000 1.185 92 N HN 1.093 nan 8.380 nan 0.000 0.483 93 V N 1.383 121.066 119.914 -0.386 0.000 3.007 93 V HA 0.625 4.745 4.120 0.000 0.000 0.311 93 V C -0.482 175.552 176.094 -0.100 0.000 1.120 93 V CA -1.212 60.999 62.300 -0.148 0.000 0.980 93 V CB 2.198 34.051 31.823 0.050 0.000 1.033 93 V HN 0.588 nan 8.190 nan 0.000 0.429 94 N N 1.891 120.346 118.700 -0.407 0.000 2.410 94 N HA 0.633 5.373 4.740 0.000 0.000 0.287 94 N C -2.229 172.876 175.510 -0.674 0.000 1.044 94 N CA -0.179 52.552 53.050 -0.531 0.000 0.881 94 N CB 1.989 40.067 38.487 -0.681 0.000 1.405 94 N HN 0.709 nan 8.380 nan 0.000 0.490 95 F N 2.263 122.136 119.950 -0.128 0.000 2.581 95 F HA 0.455 4.982 4.527 0.000 0.000 0.311 95 F C -1.963 173.798 175.800 -0.065 0.000 1.113 95 F CA -1.508 56.450 58.000 -0.070 0.000 0.935 95 F CB 2.025 41.019 39.000 -0.011 0.000 1.232 95 F HN 0.294 nan 8.300 nan 0.000 0.445 96 P HA -0.027 nan 4.420 nan 0.000 0.269 96 P C 0.994 178.348 177.300 0.091 0.000 1.205 96 P CA 0.137 63.278 63.100 0.068 0.000 0.780 96 P CB 0.733 32.463 31.700 0.050 0.000 0.858 97 I N 2.421 123.024 120.570 0.055 0.000 2.208 97 I HA -0.218 3.952 4.170 0.000 0.000 0.245 97 I C 1.717 177.844 176.117 0.017 0.000 1.097 97 I CA 1.695 63.020 61.300 0.041 0.000 1.363 97 I CB -0.645 37.367 38.000 0.020 0.000 1.051 97 I HN 0.296 nan 8.210 nan 0.000 0.413 98 L N -0.235 120.994 121.223 0.011 0.000 2.456 98 L HA -0.093 4.247 4.340 0.000 0.000 0.224 98 L C 1.441 178.307 176.870 -0.006 0.000 1.148 98 L CA 0.902 55.739 54.840 -0.005 0.000 0.825 98 L CB -0.618 41.439 42.059 -0.004 0.000 0.937 98 L HN 0.325 nan 8.230 nan 0.000 0.450 99 E N -0.942 119.271 120.200 0.021 0.000 2.501 99 E HA 0.080 4.430 4.350 0.000 0.000 0.200 99 E C -0.105 176.440 176.600 -0.093 0.000 1.016 99 E CA -0.143 56.264 56.400 0.010 0.000 0.921 99 E CB 0.574 30.346 29.700 0.118 0.000 1.034 99 E HN 0.152 nan 8.360 nan 0.000 0.468 100 T N 2.158 116.676 114.554 -0.060 0.000 2.762 100 T HA 0.132 4.482 4.350 0.000 0.000 0.303 100 T C 0.311 174.940 174.700 -0.118 0.000 0.977 100 T CA -0.477 61.559 62.100 -0.106 0.000 0.961 100 T CB 0.816 69.734 68.868 0.083 0.000 0.944 100 T HN 0.138 nan 8.240 nan 0.000 0.481 101 T N 0.698 115.132 114.554 -0.200 0.000 2.828 101 T HA 0.183 4.533 4.350 0.000 0.000 0.290 101 T C 0.972 175.645 174.700 -0.045 0.000 1.019 101 T CA -0.809 61.214 62.100 -0.127 0.000 1.031 101 T CB 0.785 69.560 68.868 -0.156 0.000 1.001 101 T HN 0.270 nan 8.240 nan 0.000 0.531 102 D N 0.175 120.551 120.400 -0.039 0.000 2.116 102 D HA -0.133 4.507 4.640 0.000 0.000 0.193 102 D C 2.087 178.416 176.300 0.049 0.000 0.998 102 D CA 1.328 55.326 54.000 -0.003 0.000 0.836 102 D CB -0.291 40.493 40.800 -0.027 0.000 0.951 102 D HN 0.648 nan 8.370 nan 0.000 0.449 103 R N 0.647 121.156 120.500 0.015 0.000 2.080 103 R HA -0.129 4.211 4.340 0.000 0.000 0.236 103 R C 2.264 178.598 176.300 0.057 0.000 1.137 103 R CA 1.204 57.322 56.100 0.030 0.000 0.943 103 R CB -0.460 29.840 30.300 0.000 0.000 0.846 103 R HN 0.033 nan 8.270 nan 0.000 0.431 104 V N 0.797 120.720 119.914 0.016 0.000 2.287 104 V HA -0.271 3.850 4.120 0.000 0.000 0.248 104 V C 2.085 178.267 176.094 0.146 0.000 1.053 104 V CA 2.118 64.440 62.300 0.038 0.000 1.027 104 V CB -0.633 31.109 31.823 -0.135 0.000 0.646 104 V HN 0.333 nan 8.190 nan 0.000 0.447 105 F N 0.728 120.698 119.950 0.032 0.000 2.102 105 F HA -0.193 4.334 4.527 0.000 0.000 0.298 105 F C 2.634 178.513 175.800 0.132 0.000 1.105 105 F CA 1.920 59.968 58.000 0.081 0.000 1.239 105 F CB -0.206 38.808 39.000 0.023 0.000 0.991 105 F HN -0.051 nan 8.300 nan 0.000 0.474 106 R N 0.119 120.785 120.500 0.276 0.000 2.073 106 R HA -0.187 4.153 4.340 0.000 0.000 0.234 106 R C 2.384 178.834 176.300 0.250 0.000 1.134 106 R CA 1.742 57.983 56.100 0.234 0.000 0.952 106 R CB -0.434 29.962 30.300 0.159 0.000 0.850 106 R HN 0.239 nan 8.270 nan 0.000 0.433 107 K N 0.597 121.101 120.400 0.174 0.000 2.057 107 K HA -0.119 4.201 4.320 0.000 0.000 0.207 107 K C 1.920 178.616 176.600 0.160 0.000 1.049 107 K CA 1.339 57.717 56.287 0.151 0.000 0.931 107 K CB 0.062 32.629 32.500 0.112 0.000 0.714 107 K HN 0.008 nan 8.250 nan 0.000 0.440 108 V N 0.235 120.242 119.914 0.154 0.000 2.343 108 V HA -0.228 3.892 4.120 0.000 0.000 0.247 108 V C 1.919 178.115 176.094 0.170 0.000 1.051 108 V CA 1.909 64.308 62.300 0.166 0.000 1.036 108 V CB -0.573 31.355 31.823 0.176 0.000 0.654 108 V HN 0.556 nan 8.190 nan 0.000 0.451 109 W N 1.339 122.603 121.300 -0.060 0.000 2.358 109 W HA -0.177 4.483 4.660 0.000 0.000 0.303 109 W C 2.350 178.946 176.519 0.128 0.000 1.208 109 W CA 2.006 59.336 57.345 -0.025 0.000 1.274 109 W CB -0.147 29.247 29.460 -0.110 0.000 1.138 109 W HN 0.293 nan 8.180 nan 0.000 0.515 110 E N -0.275 119.987 120.200 0.103 0.000 2.085 110 E HA -0.285 4.065 4.350 0.000 0.000 0.194 110 E C 2.240 178.881 176.600 0.068 0.000 0.994 110 E CA 1.846 58.228 56.400 -0.030 0.000 0.801 110 E CB -0.481 29.288 29.700 0.115 0.000 0.743 110 E HN 0.393 nan 8.360 nan 0.000 0.453 111 M N -0.293 119.369 119.600 0.102 0.000 2.160 111 M HA -0.040 4.440 4.480 0.000 0.000 0.264 111 M C 2.163 178.583 176.300 0.201 0.000 1.073 111 M CA 1.379 56.764 55.300 0.142 0.000 1.142 111 M CB 0.177 32.855 32.600 0.130 0.000 1.358 111 M HN 0.098 nan 8.290 nan 0.000 0.422 112 A N -2.267 120.655 122.820 0.170 0.000 2.220 112 A HA -0.018 4.302 4.320 0.000 0.000 0.211 112 A C 1.830 179.507 177.584 0.155 0.000 1.176 112 A CA 0.524 52.706 52.037 0.242 0.000 0.834 112 A CB -0.301 18.841 19.000 0.236 0.000 0.868 112 A HN 0.646 nan 8.150 nan 0.000 0.488 113 C N -2.704 116.555 119.300 -0.068 0.000 2.646 113 C HA 0.197 4.657 4.460 0.000 0.000 0.428 113 C C 2.100 176.893 174.990 -0.328 0.000 1.492 113 C CA 0.692 59.592 59.018 -0.197 0.000 2.538 113 C CB -1.003 26.632 27.740 -0.175 0.000 2.609 113 C HN 0.739 nan 8.230 nan 0.000 0.594 114 W N 2.417 123.192 121.300 -0.876 0.000 2.335 114 W HA -0.070 4.590 4.660 0.000 0.000 0.311 114 W C 2.047 178.379 176.519 -0.311 0.000 1.213 114 W CA 2.115 59.004 57.345 -0.760 0.000 1.274 114 W CB -0.714 27.958 29.460 -1.313 0.000 1.148 114 W HN 0.482 nan 8.180 nan 0.000 0.498 115 A N 1.255 123.881 122.820 -0.323 0.000 1.978 115 A HA -0.093 4.227 4.320 0.000 0.000 0.220 115 A C 2.267 179.506 177.584 -0.575 0.000 1.170 115 A CA 2.243 54.102 52.037 -0.297 0.000 0.636 115 A CB -1.574 17.518 19.000 0.153 0.000 0.810 115 A HN 0.426 nan 8.150 nan 0.000 0.448 116 G N -1.298 106.970 108.800 -0.886 0.000 2.394 116 G HA2 -0.146 3.814 3.960 0.000 0.000 0.215 116 G HA3 -0.146 3.814 3.960 0.000 0.000 0.215 116 G C 1.423 176.023 174.900 -0.500 0.000 1.165 116 G CA 1.031 45.372 45.100 -1.265 0.000 0.784 116 G HN 0.532 nan 8.290 nan 0.000 0.535 117 F N 1.595 121.239 119.950 -0.510 0.000 2.126 117 F HA -0.097 4.430 4.527 0.000 0.000 0.299 117 F C 2.521 178.088 175.800 -0.387 0.000 1.096 117 F CA 1.517 59.295 58.000 -0.371 0.000 1.255 117 F CB -0.347 38.471 39.000 -0.302 0.000 0.997 117 F HN 0.006 nan 8.300 nan 0.000 0.479 118 V N -0.279 119.153 119.914 -0.804 0.000 2.323 118 V HA -0.238 3.882 4.120 0.000 0.000 0.244 118 V C 2.499 178.271 176.094 -0.536 0.000 1.041 118 V CA 1.958 63.754 62.300 -0.840 0.000 1.025 118 V CB -1.018 30.319 31.823 -0.810 0.000 0.656 118 V HN 0.376 nan 8.190 nan 0.000 0.451 119 S N 0.775 116.230 115.700 -0.408 0.000 2.370 119 S HA -0.166 4.304 4.470 0.000 0.000 0.226 119 S C 2.047 176.510 174.600 -0.228 0.000 1.033 119 S CA 1.545 59.597 58.200 -0.248 0.000 1.011 119 S CB -0.742 62.353 63.200 -0.174 0.000 0.852 119 S HN 0.700 nan 8.310 nan 0.000 0.457 120 G N 1.459 110.139 108.800 -0.200 0.000 2.414 120 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 120 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 120 G C 1.337 176.137 174.900 -0.166 0.000 1.188 120 G CA 0.626 45.693 45.100 -0.055 0.000 0.783 120 G HN 0.410 nan 8.290 nan 0.000 0.537 121 R N 0.213 120.507 120.500 -0.344 0.000 2.083 121 R HA -0.095 4.245 4.340 0.000 0.000 0.237 121 R C 2.403 178.555 176.300 -0.246 0.000 1.137 121 R CA 1.624 57.514 56.100 -0.350 0.000 0.951 121 R CB -0.143 29.763 30.300 -0.656 0.000 0.851 121 R HN 0.224 nan 8.270 nan 0.000 0.434 122 E N 0.105 120.148 120.200 -0.263 0.000 2.107 122 E HA -0.072 4.278 4.350 0.000 0.000 0.191 122 E C 2.063 178.580 176.600 -0.139 0.000 0.982 122 E CA 1.035 57.327 56.400 -0.180 0.000 0.809 122 E CB -0.170 29.429 29.700 -0.169 0.000 0.756 122 E HN 0.261 nan 8.360 nan 0.000 0.459 123 S N 1.180 116.792 115.700 -0.147 0.000 2.368 123 S HA -0.145 4.325 4.470 0.000 0.000 0.225 123 S C 2.101 176.639 174.600 -0.105 0.000 1.030 123 S CA 1.140 59.260 58.200 -0.133 0.000 0.999 123 S CB -0.217 62.882 63.200 -0.169 0.000 0.844 123 S HN 0.412 nan 8.310 nan 0.000 0.459 124 A N 1.901 124.663 122.820 -0.097 0.000 1.908 124 A HA -0.171 4.149 4.320 0.000 0.000 0.218 124 A C 2.083 179.633 177.584 -0.057 0.000 1.181 124 A CA 1.779 53.778 52.037 -0.062 0.000 0.627 124 A CB -0.626 18.346 19.000 -0.047 0.000 0.818 124 A HN 0.454 nan 8.150 nan 0.000 0.445 125 R N -0.348 120.107 120.500 -0.075 0.000 2.080 125 R HA -0.133 4.207 4.340 0.000 0.000 0.236 125 R C 2.038 178.293 176.300 -0.075 0.000 1.137 125 R CA 1.900 57.958 56.100 -0.071 0.000 0.943 125 R CB -0.458 29.795 30.300 -0.079 0.000 0.846 125 R HN 0.529 nan 8.270 nan 0.000 0.431 126 L N -0.042 121.137 121.223 -0.073 0.000 2.056 126 L HA -0.168 4.172 4.340 0.000 0.000 0.207 126 L C 2.691 179.547 176.870 -0.022 0.000 1.078 126 L CA 1.417 56.220 54.840 -0.062 0.000 0.749 126 L CB -0.298 41.736 42.059 -0.042 0.000 0.901 126 L HN 0.280 nan 8.230 nan 0.000 0.433 127 M N -0.736 118.871 119.600 0.012 0.000 2.175 127 M HA -0.171 4.309 4.480 0.000 0.000 0.264 127 M C 2.252 178.578 176.300 0.044 0.000 1.063 127 M CA 1.581 56.926 55.300 0.075 0.000 1.119 127 M CB -0.249 32.359 32.600 0.013 0.000 1.377 127 M HN 0.190 nan 8.290 nan 0.000 0.415 128 L N -0.240 120.978 121.223 -0.009 0.000 2.131 128 L HA -0.167 4.173 4.340 0.000 0.000 0.210 128 L C 2.749 179.590 176.870 -0.048 0.000 1.092 128 L CA 0.975 55.808 54.840 -0.012 0.000 0.759 128 L CB -0.771 41.279 42.059 -0.015 0.000 0.903 128 L HN 0.304 nan 8.230 nan 0.000 0.435 129 A N -0.938 121.803 122.820 -0.132 0.000 1.972 129 A HA -0.207 4.113 4.320 0.000 0.000 0.219 129 A C 1.947 179.372 177.584 -0.265 0.000 1.169 129 A CA 1.363 53.263 52.037 -0.228 0.000 0.635 129 A CB -0.597 18.199 19.000 -0.340 0.000 0.810 129 A HN 0.473 nan 8.150 nan 0.000 0.446 130 H N -1.617 117.452 119.070 -0.002 0.000 2.563 130 H HA 0.221 4.777 4.556 0.000 0.000 0.264 130 H C 1.732 177.072 175.328 0.021 0.000 0.957 130 H CA 0.668 56.721 56.048 0.009 0.000 1.173 130 H CB 0.083 29.850 29.762 0.009 0.000 1.420 130 H HN 0.624 nan 8.280 nan 0.000 0.551 131 G N 1.444 110.305 108.800 0.101 0.000 2.148 131 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 131 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 131 G C 0.135 175.096 174.900 0.102 0.000 0.981 131 G CA 0.634 45.783 45.100 0.081 0.000 0.670 131 G HN 0.608 nan 8.290 nan 0.000 0.528 132 Q N -2.121 117.750 119.800 0.119 0.000 2.633 132 Q HA 0.681 5.021 4.340 0.000 0.000 0.289 132 Q C -0.284 175.768 176.000 0.088 0.000 0.940 132 Q CA -0.496 55.379 55.803 0.120 0.000 0.785 132 Q CB 1.547 30.362 28.738 0.128 0.000 1.467 132 Q HN 1.843 nan 8.270 nan 0.000 0.401 133 G N 0.717 109.550 108.800 0.055 0.000 2.328 133 G HA2 0.352 4.312 3.960 0.000 0.000 0.299 133 G HA3 0.352 4.312 3.960 0.000 0.000 0.299 133 G C -2.100 172.721 174.900 -0.131 0.000 1.435 133 G CA -0.993 44.088 45.100 -0.032 0.000 0.865 133 G HN 0.468 nan 8.290 nan 0.000 0.601 134 K N 0.149 120.375 120.400 -0.290 0.000 2.443 134 K HA 0.614 4.934 4.320 0.000 0.000 0.252 134 K C -1.150 175.002 176.600 -0.747 0.000 0.933 134 K CA -0.741 55.206 56.287 -0.566 0.000 0.792 134 K CB 2.805 34.834 32.500 -0.786 0.000 1.185 134 K HN 0.440 nan 8.250 nan 0.000 0.425 135 I N 3.348 123.549 120.570 -0.616 0.000 2.448 135 I HA 0.333 4.503 4.170 0.000 0.000 0.281 135 I C -1.095 174.803 176.117 -0.366 0.000 1.027 135 I CA -0.781 60.196 61.300 -0.539 0.000 1.111 135 I CB 0.635 38.443 38.000 -0.320 0.000 1.236 135 I HN 0.317 nan 8.210 nan 0.000 0.452 136 F N 5.625 125.254 119.950 -0.535 0.000 2.469 136 F HA 0.582 5.109 4.527 0.000 0.000 0.332 136 F C -0.355 175.180 175.800 -0.442 0.000 1.103 136 F CA -1.525 56.260 58.000 -0.359 0.000 0.979 136 F CB 1.310 40.120 39.000 -0.318 0.000 1.137 136 F HN 0.131 nan 8.300 nan 0.000 0.463 137 F N 0.467 120.612 119.950 0.325 0.000 2.507 137 F HA 0.420 4.947 4.527 0.000 0.000 0.325 137 F C 0.343 176.340 175.800 0.329 0.000 1.116 137 F CA -0.890 57.318 58.000 0.347 0.000 0.930 137 F CB 1.896 41.108 39.000 0.353 0.000 1.146 137 F HN 0.224 nan 8.300 nan 0.000 0.447 138 T N 2.784 117.618 114.554 0.467 0.000 2.737 138 T HA 0.496 4.846 4.350 0.000 0.000 0.296 138 T C 0.523 175.324 174.700 0.169 0.000 0.922 138 T CA -0.463 61.800 62.100 0.271 0.000 1.079 138 T CB 0.633 69.635 68.868 0.224 0.000 0.892 138 T HN 0.804 nan 8.240 nan 0.000 0.514 139 G N 1.526 110.264 108.800 -0.102 0.000 2.613 139 G HA2 0.820 4.780 3.960 0.000 0.000 0.303 139 G HA3 0.820 4.780 3.960 0.000 0.000 0.303 139 G C -0.912 173.934 174.900 -0.090 0.000 1.312 139 G CA -0.659 44.362 45.100 -0.132 0.000 1.036 139 G HN 0.939 nan 8.290 nan 0.000 0.513 140 A N -1.752 121.028 122.820 -0.066 0.000 2.552 140 A HA 0.697 5.017 4.320 0.000 0.000 0.288 140 A C 1.222 178.771 177.584 -0.059 0.000 1.193 140 A CA 0.571 52.589 52.037 -0.032 0.000 0.713 140 A CB 0.512 19.544 19.000 0.053 0.000 1.305 140 A HN 1.312 nan 8.150 nan 0.000 0.424 141 T N -2.080 112.446 114.554 -0.046 0.000 2.881 141 T HA -0.026 4.324 4.350 0.000 0.000 0.270 141 T C 1.645 176.318 174.700 -0.045 0.000 1.068 141 T CA 1.946 64.016 62.100 -0.050 0.000 1.131 141 T CB -0.537 68.302 68.868 -0.049 0.000 0.871 141 T HN 1.397 nan 8.240 nan 0.000 0.479 142 A N 1.360 124.130 122.820 -0.082 0.000 2.172 142 A HA 0.097 4.417 4.320 0.000 0.000 0.216 142 A C 2.517 180.128 177.584 0.045 0.000 1.154 142 A CA 1.238 53.225 52.037 -0.084 0.000 0.701 142 A CB -0.850 17.990 19.000 -0.267 0.000 0.789 142 A HN 0.546 nan 8.150 nan 0.000 0.465 143 S N -0.495 115.185 115.700 -0.034 0.000 2.453 143 S HA 0.042 4.512 4.470 0.000 0.000 0.231 143 S C 1.475 175.832 174.600 -0.405 0.000 1.005 143 S CA 1.153 59.313 58.200 -0.066 0.000 0.949 143 S CB -0.156 63.069 63.200 0.041 0.000 0.774 143 S HN 0.592 nan 8.310 nan 0.000 0.510 144 L N 0.068 121.157 121.223 -0.224 0.000 2.547 144 L HA 0.307 4.647 4.340 0.000 0.000 0.218 144 L C 0.737 177.589 176.870 -0.030 0.000 1.048 144 L CA 0.017 54.688 54.840 -0.281 0.000 0.859 144 L CB 0.184 42.180 42.059 -0.106 0.000 1.128 144 L HN 0.185 nan 8.230 nan 0.000 0.483 145 R N 0.080 120.731 120.500 0.252 0.000 2.651 145 R HA 0.600 4.940 4.340 0.000 0.000 0.278 145 R C -0.728 175.757 176.300 0.309 0.000 1.010 145 R CA -0.689 55.626 56.100 0.359 0.000 0.896 145 R CB 1.400 31.803 30.300 0.172 0.000 1.211 145 R HN -0.084 nan 8.270 nan 0.000 0.456 146 G N 1.133 110.053 108.800 0.200 0.000 2.428 146 G HA2 0.494 4.454 3.960 0.000 0.000 0.320 146 G HA3 0.494 4.454 3.960 0.000 0.000 0.320 146 G C -0.040 174.965 174.900 0.175 0.000 1.098 146 G CA -0.537 44.628 45.100 0.109 0.000 0.984 146 G HN 0.745 nan 8.290 nan 0.000 0.444 147 G N 0.742 109.712 108.800 0.283 0.000 2.588 147 G HA2 0.405 4.365 3.960 0.000 0.000 0.281 147 G HA3 0.405 4.365 3.960 0.000 0.000 0.281 147 G C 0.421 175.529 174.900 0.348 0.000 1.236 147 G CA -0.253 45.054 45.100 0.345 0.000 0.969 147 G HN 0.763 nan 8.290 nan 0.000 0.504 148 S N -0.994 114.834 115.700 0.213 0.000 2.525 148 S HA 0.419 4.889 4.470 0.000 0.000 0.285 148 S C 1.462 176.031 174.600 -0.052 0.000 1.283 148 S CA 1.093 59.345 58.200 0.087 0.000 1.072 148 S CB -0.091 63.139 63.200 0.049 0.000 0.867 148 S HN 2.174 nan 8.310 nan 0.000 0.492 149 G N 4.105 112.863 108.800 -0.069 0.000 2.194 149 G HA2 -0.225 3.736 3.960 0.000 0.000 0.236 149 G HA3 -0.225 3.736 3.960 0.000 0.000 0.236 149 G C 0.260 175.021 174.900 -0.232 0.000 0.987 149 G CA 0.210 45.183 45.100 -0.212 0.000 0.635 149 G HN 0.691 nan 8.290 nan 0.000 0.520 150 F N 1.626 121.659 119.950 0.138 0.000 2.639 150 F HA 0.615 5.142 4.527 0.000 0.000 0.300 150 F C 2.295 178.210 175.800 0.191 0.000 1.109 150 F CA 0.452 58.567 58.000 0.191 0.000 1.335 150 F CB 0.132 39.250 39.000 0.196 0.000 1.014 150 F HN 0.285 nan 8.300 nan 0.000 0.537 151 A N 0.444 123.443 122.820 0.298 0.000 1.917 151 A HA -0.153 4.167 4.320 0.000 0.000 0.219 151 A C 2.487 180.289 177.584 0.363 0.000 1.182 151 A CA 2.105 54.308 52.037 0.277 0.000 0.633 151 A CB -0.919 18.218 19.000 0.229 0.000 0.819 151 A HN 0.338 nan 8.150 nan 0.000 0.448 152 A N -1.531 121.524 122.820 0.393 0.000 1.872 152 A HA 0.081 4.401 4.320 0.000 0.000 0.214 152 A C 2.054 179.738 177.584 0.168 0.000 1.187 152 A CA 1.540 53.712 52.037 0.226 0.000 0.614 152 A CB -0.673 18.504 19.000 0.295 0.000 0.826 152 A HN 0.602 nan 8.150 nan 0.000 0.442 153 F N 1.042 121.099 119.950 0.178 0.000 2.113 153 F HA 0.010 4.537 4.527 0.000 0.000 0.297 153 F C 2.542 178.432 175.800 0.151 0.000 1.103 153 F CA 0.950 59.057 58.000 0.178 0.000 1.248 153 F CB -0.672 38.497 39.000 0.282 0.000 0.999 153 F HN 0.232 nan 8.300 nan 0.000 0.475 154 A N -1.113 121.760 122.820 0.088 0.000 1.933 154 A HA -0.174 4.146 4.320 0.000 0.000 0.218 154 A C 2.394 179.938 177.584 -0.066 0.000 1.175 154 A CA 1.811 53.825 52.037 -0.039 0.000 0.628 154 A CB -1.370 17.624 19.000 -0.011 0.000 0.814 154 A HN 0.443 nan 8.150 nan 0.000 0.444 155 S N -0.403 115.268 115.700 -0.049 0.000 2.356 155 S HA -0.068 4.402 4.470 0.000 0.000 0.223 155 S C 2.178 176.803 174.600 0.041 0.000 1.032 155 S CA 1.649 59.829 58.200 -0.033 0.000 1.005 155 S CB -0.440 62.768 63.200 0.013 0.000 0.867 155 S HN 0.805 nan 8.310 nan 0.000 0.449 156 A N 1.638 124.463 122.820 0.008 0.000 1.930 156 A HA -0.014 4.306 4.320 0.000 0.000 0.217 156 A C 2.161 179.772 177.584 0.045 0.000 1.175 156 A CA 1.206 53.291 52.037 0.080 0.000 0.627 156 A CB -0.405 18.642 19.000 0.079 0.000 0.815 156 A HN 0.428 nan 8.150 nan 0.000 0.443 157 K N -0.773 119.593 120.400 -0.056 0.000 2.057 157 K HA -0.044 4.277 4.320 0.000 0.000 0.206 157 K C 1.613 178.277 176.600 0.107 0.000 1.050 157 K CA 0.988 57.247 56.287 -0.047 0.000 0.935 157 K CB -0.747 31.589 32.500 -0.274 0.000 0.715 157 K HN 0.473 nan 8.250 nan 0.000 0.439 158 F N 1.329 121.239 119.950 -0.067 0.000 2.095 158 F HA -0.122 4.405 4.527 0.000 0.000 0.298 158 F C 2.544 178.325 175.800 -0.032 0.000 1.104 158 F CA 1.649 59.632 58.000 -0.030 0.000 1.232 158 F CB -1.146 37.854 39.000 -0.001 0.000 0.987 158 F HN 0.164 nan 8.300 nan 0.000 0.475 159 G N -0.298 108.627 108.800 0.208 0.000 2.440 159 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 159 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 159 G C 1.695 176.602 174.900 0.011 0.000 1.154 159 G CA 0.981 46.160 45.100 0.131 0.000 0.767 159 G HN 0.328 nan 8.290 nan 0.000 0.552 160 L N 0.518 121.722 121.223 -0.032 0.000 2.046 160 L HA 0.060 4.400 4.340 0.000 0.000 0.208 160 L C 2.772 179.441 176.870 -0.335 0.000 1.077 160 L CA 2.157 56.889 54.840 -0.179 0.000 0.747 160 L CB -0.503 41.511 42.059 -0.074 0.000 0.896 160 L HN 0.257 nan 8.230 nan 0.000 0.432 161 R N -0.681 119.641 120.500 -0.297 0.000 2.073 161 R HA -0.175 4.165 4.340 0.000 0.000 0.234 161 R C 2.185 178.333 176.300 -0.253 0.000 1.134 161 R CA 1.457 57.270 56.100 -0.477 0.000 0.952 161 R CB -0.426 29.666 30.300 -0.348 0.000 0.850 161 R HN 0.489 nan 8.270 nan 0.000 0.433 162 A N 0.220 122.953 122.820 -0.144 0.000 1.940 162 A HA -0.122 4.198 4.320 0.000 0.000 0.219 162 A C 2.269 179.788 177.584 -0.108 0.000 1.176 162 A CA 1.665 53.648 52.037 -0.090 0.000 0.631 162 A CB -0.568 18.413 19.000 -0.031 0.000 0.814 162 A HN 0.246 nan 8.150 nan 0.000 0.446 163 V N -0.227 119.595 119.914 -0.153 0.000 2.295 163 V HA -0.257 3.863 4.120 0.000 0.000 0.246 163 V C 3.080 179.063 176.094 -0.185 0.000 1.049 163 V CA 1.978 64.189 62.300 -0.149 0.000 1.024 163 V CB -1.250 30.463 31.823 -0.183 0.000 0.648 163 V HN 0.634 nan 8.190 nan 0.000 0.447 164 A N -0.891 121.727 122.820 -0.337 0.000 1.883 164 A HA -0.320 4.000 4.320 0.000 0.000 0.217 164 A C 2.171 179.835 177.584 0.133 0.000 1.186 164 A CA 2.197 54.179 52.037 -0.092 0.000 0.624 164 A CB -0.566 18.364 19.000 -0.117 0.000 0.822 164 A HN 0.635 nan 8.150 nan 0.000 0.444 165 Q N -0.483 119.299 119.800 -0.029 0.000 2.061 165 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 165 Q C 2.508 178.369 176.000 -0.232 0.000 0.984 165 Q CA 1.864 57.448 55.803 -0.365 0.000 0.846 165 Q CB -0.277 28.298 28.738 -0.272 0.000 0.902 165 Q HN 0.654 nan 8.270 nan 0.000 0.421 166 S N 0.472 116.107 115.700 -0.110 0.000 2.382 166 S HA -0.101 4.369 4.470 0.000 0.000 0.228 166 S C 1.902 176.494 174.600 -0.013 0.000 1.027 166 S CA 1.069 59.236 58.200 -0.055 0.000 0.991 166 S CB -0.095 63.092 63.200 -0.023 0.000 0.823 166 S HN 0.303 nan 8.310 nan 0.000 0.469 167 M N 0.842 120.454 119.600 0.021 0.000 2.156 167 M HA -0.046 4.434 4.480 0.000 0.000 0.264 167 M C 2.505 178.853 176.300 0.081 0.000 1.067 167 M CA 1.282 56.627 55.300 0.075 0.000 1.131 167 M CB -0.500 32.182 32.600 0.137 0.000 1.368 167 M HN 0.395 nan 8.290 nan 0.000 0.416 168 A N 0.549 123.409 122.820 0.067 0.000 1.877 168 A HA -0.149 4.171 4.320 0.000 0.000 0.216 168 A C 2.145 179.737 177.584 0.014 0.000 1.186 168 A CA 1.352 53.430 52.037 0.068 0.000 0.620 168 A CB -0.519 18.463 19.000 -0.029 0.000 0.822 168 A HN 0.338 nan 8.150 nan 0.000 0.443 169 R N -0.257 120.207 120.500 -0.059 0.000 2.105 169 R HA -0.139 4.201 4.340 0.000 0.000 0.239 169 R C 2.021 178.326 176.300 0.009 0.000 1.135 169 R CA 1.584 57.660 56.100 -0.039 0.000 0.967 169 R CB -0.712 29.549 30.300 -0.065 0.000 0.861 169 R HN 0.825 nan 8.270 nan 0.000 0.442 170 E N 0.400 120.613 120.200 0.021 0.000 2.112 170 E HA -0.040 4.310 4.350 0.000 0.000 0.190 170 E C 1.712 178.346 176.600 0.057 0.000 0.979 170 E CA 0.640 57.061 56.400 0.035 0.000 0.814 170 E CB 0.229 29.949 29.700 0.034 0.000 0.762 170 E HN 0.233 nan 8.360 nan 0.000 0.460 171 L N -0.417 120.854 121.223 0.080 0.000 2.575 171 L HA 0.153 4.493 4.340 0.000 0.000 0.228 171 L C 2.353 179.317 176.870 0.158 0.000 1.075 171 L CA -0.139 54.761 54.840 0.101 0.000 0.867 171 L CB -0.047 42.066 42.059 0.090 0.000 1.097 171 L HN 0.108 nan 8.230 nan 0.000 0.485 172 M N 0.808 120.525 119.600 0.194 0.000 2.108 172 M HA -0.137 4.343 4.480 0.000 0.000 0.261 172 M C -0.534 175.919 176.300 0.255 0.000 1.066 172 M CA 2.232 57.727 55.300 0.324 0.000 1.107 172 M CB -1.090 31.716 32.600 0.344 0.000 1.356 172 M HN 0.080 nan 8.290 nan 0.000 0.406 173 P HA -0.091 nan 4.420 nan 0.000 0.234 173 P C 0.085 177.432 177.300 0.079 0.000 1.167 173 P CA 1.117 64.263 63.100 0.077 0.000 0.763 173 P CB -0.095 31.632 31.700 0.045 0.000 0.835 174 K N -0.871 119.594 120.400 0.109 0.000 2.498 174 K HA 0.169 4.489 4.320 0.000 0.000 0.207 174 K C 0.020 176.699 176.600 0.131 0.000 1.033 174 K CA -0.204 56.139 56.287 0.093 0.000 1.138 174 K CB -0.257 32.285 32.500 0.070 0.000 0.860 174 K HN -0.128 nan 8.250 nan 0.000 0.490 175 N N 1.278 120.101 118.700 0.204 0.000 2.882 175 N HA -0.145 4.595 4.740 0.000 0.000 0.249 175 N C -0.973 174.739 175.510 0.337 0.000 1.079 175 N CA 0.543 53.774 53.050 0.302 0.000 0.800 175 N CB -1.078 37.519 38.487 0.183 0.000 1.124 175 N HN 0.266 nan 8.380 nan 0.000 0.557 176 I N 1.111 121.837 120.570 0.260 0.000 2.330 176 I HA 0.114 4.284 4.170 0.000 0.000 0.289 176 I C 0.667 176.772 176.117 -0.020 0.000 1.001 176 I CA -0.613 60.748 61.300 0.101 0.000 1.193 176 I CB 1.089 39.125 38.000 0.059 0.000 1.345 176 I HN 0.211 nan 8.210 nan 0.000 0.461 177 H N 6.500 125.223 119.070 -0.578 0.000 3.109 177 H HA 0.320 4.877 4.556 0.000 0.000 0.266 177 H C -0.832 174.352 175.328 -0.241 0.000 1.334 177 H CA -0.609 54.886 56.048 -0.921 0.000 1.456 177 H CB 0.581 29.415 29.762 -1.548 0.000 1.587 177 H HN 0.360 nan 8.280 nan 0.000 0.500 178 V N 4.510 124.544 119.914 0.200 0.000 2.498 178 V HA 0.485 4.605 4.120 0.000 0.000 0.279 178 V C 0.377 176.740 176.094 0.448 0.000 1.048 178 V CA -0.029 62.458 62.300 0.311 0.000 0.967 178 V CB 0.818 32.870 31.823 0.382 0.000 0.988 178 V HN 0.871 nan 8.190 nan 0.000 0.473 179 A N 3.467 126.499 122.820 0.354 0.000 2.566 179 A HA 0.759 5.079 4.320 0.000 0.000 0.292 179 A C -1.008 176.618 177.584 0.070 0.000 1.112 179 A CA -0.603 51.468 52.037 0.056 0.000 0.707 179 A CB 1.812 20.627 19.000 -0.308 0.000 1.302 179 A HN 0.923 nan 8.150 nan 0.000 0.409 180 H N 1.168 119.988 119.070 -0.417 0.000 3.013 180 H HA 0.488 5.044 4.556 0.000 0.000 0.326 180 H C -2.073 173.104 175.328 -0.251 0.000 0.973 180 H CA -0.507 55.385 56.048 -0.260 0.000 1.369 180 H CB 1.248 30.709 29.762 -0.501 0.000 1.598 180 H HN 0.530 nan 8.280 nan 0.000 0.518 181 L N 7.290 128.319 121.223 -0.323 0.000 2.265 181 L HA 0.414 4.754 4.340 0.000 0.000 0.289 181 L C -1.046 175.568 176.870 -0.426 0.000 1.033 181 L CA -0.318 54.276 54.840 -0.411 0.000 0.814 181 L CB 0.591 42.301 42.059 -0.582 0.000 1.203 181 L HN 0.538 nan 8.230 nan 0.000 0.423 182 I N 6.852 127.188 120.570 -0.390 0.000 2.315 182 I HA 0.380 4.550 4.170 0.000 0.000 0.291 182 I C 0.090 176.089 176.117 -0.196 0.000 1.006 182 I CA -0.405 60.714 61.300 -0.303 0.000 1.265 182 I CB 0.990 38.837 38.000 -0.254 0.000 1.387 182 I HN 0.598 nan 8.210 nan 0.000 0.475 183 I N 4.040 124.524 120.570 -0.143 0.000 2.797 183 I HA 0.728 4.898 4.170 0.000 0.000 0.307 183 I C -1.352 174.723 176.117 -0.070 0.000 1.033 183 I CA -0.530 60.706 61.300 -0.105 0.000 1.071 183 I CB 2.259 40.206 38.000 -0.089 0.000 1.255 183 I HN 0.480 nan 8.210 nan 0.000 0.445 213 P HA 0.175 nan 4.420 nan 0.000 0.267 213 P C -2.525 174.765 177.300 -0.016 0.000 1.200 213 P CA -0.480 62.596 63.100 -0.039 0.000 0.772 213 P CB -0.165 31.515 31.700 -0.033 0.000 0.855 214 P HA -0.158 nan 4.420 nan 0.000 0.219 214 P C 1.370 178.701 177.300 0.051 0.000 1.146 214 P CA 1.765 64.892 63.100 0.045 0.000 0.808 214 P CB -0.233 31.522 31.700 0.091 0.000 0.779 215 A N -0.132 122.706 122.820 0.031 0.000 2.019 215 A HA -0.067 4.253 4.320 0.000 0.000 0.219 215 A C 2.256 179.859 177.584 0.031 0.000 1.164 215 A CA 1.785 53.840 52.037 0.031 0.000 0.644 215 A CB -1.380 17.626 19.000 0.011 0.000 0.805 215 A HN 0.215 nan 8.150 nan 0.000 0.449 216 A N -0.441 122.389 122.820 0.017 0.000 1.898 216 A HA 0.041 4.361 4.320 0.000 0.000 0.216 216 A C 2.173 179.761 177.584 0.006 0.000 1.181 216 A CA 1.620 53.662 52.037 0.009 0.000 0.620 216 A CB -0.845 18.150 19.000 -0.010 0.000 0.819 216 A HN 0.389 nan 8.150 nan 0.000 0.442 217 V N 0.070 119.987 119.914 0.005 0.000 2.343 217 V HA -0.258 3.862 4.120 0.000 0.000 0.247 217 V C 3.023 179.165 176.094 0.079 0.000 1.051 217 V CA 1.916 64.204 62.300 -0.020 0.000 1.036 217 V CB -1.358 30.471 31.823 0.011 0.000 0.654 217 V HN 0.597 nan 8.190 nan 0.000 0.451 218 A N 0.705 123.624 122.820 0.165 0.000 1.933 218 A HA -0.080 4.240 4.320 0.000 0.000 0.218 218 A C 2.433 180.160 177.584 0.238 0.000 1.175 218 A CA 1.925 54.121 52.037 0.265 0.000 0.628 218 A CB -1.222 17.884 19.000 0.177 0.000 0.814 218 A HN 0.526 nan 8.150 nan 0.000 0.444 219 G N -0.434 108.449 108.800 0.138 0.000 2.421 219 G HA2 -0.021 3.939 3.960 0.000 0.000 0.216 219 G HA3 -0.021 3.939 3.960 0.000 0.000 0.216 219 G C 1.762 176.759 174.900 0.161 0.000 1.171 219 G CA 1.509 46.696 45.100 0.145 0.000 0.775 219 G HN 0.807 nan 8.290 nan 0.000 0.543 220 A N -0.101 122.751 122.820 0.055 0.000 1.902 220 A HA 0.006 4.326 4.320 0.000 0.000 0.217 220 A C 2.260 179.820 177.584 -0.039 0.000 1.181 220 A CA 1.558 53.565 52.037 -0.049 0.000 0.623 220 A CB -0.619 18.267 19.000 -0.189 0.000 0.818 220 A HN 0.368 nan 8.150 nan 0.000 0.443 221 Y N -1.594 118.763 120.300 0.096 0.000 2.242 221 Y HA -0.205 4.345 4.550 0.000 0.000 0.291 221 Y C 2.288 178.404 175.900 0.360 0.000 1.137 221 Y CA 0.592 58.790 58.100 0.163 0.000 1.181 221 Y CB -0.557 38.115 38.460 0.352 0.000 0.989 221 Y HN 0.618 nan 8.280 nan 0.000 0.527 222 W N 1.064 122.529 121.300 0.274 0.000 2.358 222 W HA -0.253 4.407 4.660 0.000 0.000 0.303 222 W C 2.223 178.864 176.519 0.203 0.000 1.208 222 W CA 1.963 59.381 57.345 0.120 0.000 1.274 222 W CB -0.311 29.087 29.460 -0.104 0.000 1.138 222 W HN 0.191 nan 8.180 nan 0.000 0.515 223 Q N 0.651 120.522 119.800 0.119 0.000 2.061 223 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 223 Q C 2.449 178.436 176.000 -0.023 0.000 0.984 223 Q CA 2.143 57.950 55.803 0.008 0.000 0.846 223 Q CB -0.626 28.133 28.738 0.034 0.000 0.902 223 Q HN 0.365 nan 8.270 nan 0.000 0.421 224 L N -0.353 120.853 121.223 -0.028 0.000 2.046 224 L HA -0.211 4.129 4.340 0.000 0.000 0.208 224 L C 2.472 179.398 176.870 0.093 0.000 1.077 224 L CA 1.401 56.187 54.840 -0.091 0.000 0.747 224 L CB -0.626 41.089 42.059 -0.574 0.000 0.896 224 L HN 0.350 nan 8.230 nan 0.000 0.432 225 Y N 0.789 121.160 120.300 0.118 0.000 2.165 225 Y HA -0.301 4.249 4.550 0.000 0.000 0.286 225 Y C 2.684 178.521 175.900 -0.106 0.000 1.155 225 Y CA 1.637 59.799 58.100 0.103 0.000 1.164 225 Y CB -0.125 38.340 38.460 0.007 0.000 0.978 225 Y HN 0.180 nan 8.280 nan 0.000 0.513 226 Q N 0.712 120.309 119.800 -0.337 0.000 2.369 226 Q HA -0.105 4.235 4.340 0.000 0.000 0.206 226 Q C 0.168 176.106 176.000 -0.103 0.000 0.963 226 Q CA 0.721 56.331 55.803 -0.322 0.000 0.894 226 Q CB -0.245 28.308 28.738 -0.309 0.000 0.965 226 Q HN 0.645 nan 8.270 nan 0.000 0.475 227 Q N 2.467 122.288 119.800 0.035 0.000 2.300 227 Q HA 0.069 4.409 4.340 0.000 0.000 0.280 227 Q C -2.093 174.076 176.000 0.282 0.000 1.033 227 Q CA -1.172 54.741 55.803 0.184 0.000 0.903 227 Q CB 0.308 29.244 28.738 0.329 0.000 1.195 227 Q HN 0.102 nan 8.270 nan 0.000 0.386 228 P HA -0.003 nan 4.420 nan 0.000 0.276 228 P C -0.404 176.720 177.300 -0.293 0.000 1.244 228 P CA -0.246 62.864 63.100 0.016 0.000 0.801 228 P CB 0.677 32.348 31.700 -0.048 0.000 1.006 229 K N -0.332 119.711 120.400 -0.595 0.000 2.504 229 K HA -0.030 4.290 4.320 0.000 0.000 0.195 229 K C 1.181 177.248 176.600 -0.888 0.000 1.036 229 K CA 1.129 56.538 56.287 -1.463 0.000 0.984 229 K CB -0.611 31.132 32.500 -1.262 0.000 0.788 229 K HN 0.330 nan 8.250 nan 0.000 0.488 230 S N 0.130 115.546 115.700 -0.473 0.000 2.527 230 S HA 0.186 4.656 4.470 0.000 0.000 0.222 230 S C 1.003 175.469 174.600 -0.223 0.000 0.985 230 S CA -0.020 58.007 58.200 -0.289 0.000 0.921 230 S CB 0.278 63.372 63.200 -0.176 0.000 0.772 230 S HN 0.369 nan 8.310 nan 0.000 0.529 231 A N 0.635 123.312 122.820 -0.239 0.000 3.474 231 A HA 0.471 4.792 4.320 0.000 0.000 0.251 231 A C -0.879 176.732 177.584 0.045 0.000 1.062 231 A CA -0.662 51.328 52.037 -0.079 0.000 0.945 231 A CB -0.083 18.900 19.000 -0.029 0.000 1.296 231 A HN 0.345 nan 8.150 nan 0.000 0.592 232 W N 0.756 121.977 121.300 -0.132 0.000 2.316 232 W HA 0.555 5.215 4.660 0.000 0.000 0.321 232 W C 0.037 176.514 176.519 -0.069 0.000 1.203 232 W CA -0.416 56.781 57.345 -0.246 0.000 1.214 232 W CB 1.288 30.422 29.460 -0.542 0.000 1.169 232 W HN 0.312 nan 8.180 nan 0.000 0.561 233 T N 4.552 119.262 114.554 0.260 0.000 2.799 233 T HA 0.104 4.454 4.350 0.000 0.000 0.286 233 T C 0.647 175.549 174.700 0.338 0.000 0.973 233 T CA -0.453 61.789 62.100 0.238 0.000 1.035 233 T CB 1.166 70.118 68.868 0.141 0.000 0.932 233 T HN 0.286 nan 8.240 nan 0.000 0.469 234 F N 2.622 122.683 119.950 0.184 0.000 2.147 234 F HA 0.300 4.827 4.527 0.000 0.000 0.291 234 F C 0.936 176.827 175.800 0.151 0.000 1.093 234 F CA 0.597 58.711 58.000 0.190 0.000 1.263 234 F CB 0.306 39.398 39.000 0.153 0.000 1.036 234 F HN 0.525 nan 8.300 nan 0.000 0.481 235 E N 0.936 121.043 120.200 -0.156 0.000 2.222 235 E HA 0.449 4.799 4.350 0.000 0.000 0.267 235 E C -1.444 175.086 176.600 -0.117 0.000 0.884 235 E CA -0.788 55.441 56.400 -0.284 0.000 0.764 235 E CB 1.720 31.355 29.700 -0.107 0.000 1.169 235 E HN 0.281 nan 8.360 nan 0.000 0.413 236 M N 3.022 122.517 119.600 -0.175 0.000 2.378 236 M HA 0.311 4.791 4.480 0.000 0.000 0.289 236 M C -1.755 174.447 176.300 -0.163 0.000 1.136 236 M CA -0.474 54.745 55.300 -0.135 0.000 0.917 236 M CB 2.186 34.694 32.600 -0.154 0.000 1.669 236 M HN 0.524 nan 8.290 nan 0.000 0.461 237 E N 4.962 125.097 120.200 -0.109 0.000 2.187 237 E HA 0.683 5.033 4.350 0.000 0.000 0.268 237 E C -1.604 174.947 176.600 -0.083 0.000 0.896 237 E CA -0.717 55.618 56.400 -0.109 0.000 0.766 237 E CB 1.544 31.201 29.700 -0.072 0.000 1.142 237 E HN 0.684 nan 8.360 nan 0.000 0.408 238 I N 0.981 121.489 120.570 -0.104 0.000 2.740 238 I HA 0.721 4.891 4.170 0.000 0.000 0.303 238 I C -0.843 175.215 176.117 -0.099 0.000 1.044 238 I CA -1.112 60.140 61.300 -0.080 0.000 1.064 238 I CB 1.979 39.917 38.000 -0.104 0.000 1.249 238 I HN 0.545 nan 8.210 nan 0.000 0.433 239 R N 2.686 123.114 120.500 -0.120 0.000 2.663 239 R HA 0.681 5.021 4.340 0.000 0.000 0.267 239 R C -3.249 172.795 176.300 -0.425 0.000 1.038 239 R CA -1.496 54.451 56.100 -0.256 0.000 0.886 239 R CB 1.126 31.252 30.300 -0.290 0.000 1.249 239 R HN 0.429 nan 8.270 nan 0.000 0.463 240 P HA 0.320 nan 4.420 nan 0.000 0.279 240 P C -1.341 175.591 177.300 -0.613 0.000 1.252 240 P CA -0.355 62.532 63.100 -0.354 0.000 0.811 240 P CB 0.649 32.242 31.700 -0.178 0.000 1.035 241 Y N 0.000 120.292 120.300 -0.013 0.000 2.660 241 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 241 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 241 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 241 Y HN 0.000 nan 8.280 nan 0.000 0.758