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 2r9l_1_A DATA FIRST_RESID 6 DATA SEQUENCE EQRVTLTNAD KVLYPATGTT KSDIFDYYAG VAEVMLGHIA GRPATRKRWP DATA SEQUENCE NGVDQPAFFE KQLALSAPPW LSRATVAHRS GTTTYPIIDS ATGLAWIAQQ DATA SEQUENCE AALEVHVPQW RFVAEPGSGE LNPGPATRLV FDLDPGEGVM MAQLAEVARA DATA SEQUENCE VRDLLADIGL VTFPVTSGSK GLHLYTPLDE PVSSRGATVL AKRVAQRLEQ DATA SEQUENCE AMPALVTSTM TKSLRAGKVF VDWSQNSGSK TTIAPYSLRG RTHPTVAAPR DATA SEQUENCE TWAELDDPAL RQLSYDEVLT RIARDGDLLE RLDADAP 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.351 176.600 -0.415 0.000 1.382 6 E CA 0.000 56.295 56.400 -0.174 0.000 0.976 6 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 7 Q N 3.838 123.192 119.800 -0.742 0.000 2.281 7 Q HA 0.279 4.620 4.340 0.001 0.000 0.267 7 Q C -0.260 175.342 176.000 -0.664 0.000 1.053 7 Q CA 0.379 55.308 55.803 -1.457 0.000 0.905 7 Q CB 0.975 28.825 28.738 -1.480 0.000 1.195 7 Q HN 0.224 nan 8.270 nan 0.000 0.398 8 R N 1.556 121.876 120.500 -0.301 0.000 2.628 8 R HA 0.670 5.011 4.340 0.001 0.000 0.288 8 R C -1.341 175.135 176.300 0.293 0.000 0.980 8 R CA -0.720 55.407 56.100 0.045 0.000 0.891 8 R CB 2.166 32.526 30.300 0.100 0.000 1.188 8 R HN 0.309 nan 8.270 nan 0.000 0.450 9 V N 1.868 121.939 119.914 0.262 0.000 2.655 9 V HA 0.267 4.387 4.120 0.001 0.000 0.301 9 V C -0.564 175.674 176.094 0.240 0.000 1.082 9 V CA -0.745 61.763 62.300 0.346 0.000 0.899 9 V CB 2.350 34.456 31.823 0.472 0.000 1.014 9 V HN 0.766 nan 8.190 nan 0.000 0.429 10 T N 5.851 120.512 114.554 0.177 0.000 2.767 10 T HA 0.492 4.843 4.350 0.001 0.000 0.288 10 T C -0.327 174.388 174.700 0.026 0.000 0.963 10 T CA -0.180 61.965 62.100 0.075 0.000 1.019 10 T CB 1.086 69.989 68.868 0.059 0.000 0.923 10 T HN 0.431 nan 8.240 nan 0.000 0.468 11 L N 5.418 126.570 121.223 -0.118 0.000 2.360 11 L HA 0.468 4.809 4.340 0.001 0.000 0.276 11 L C 0.634 177.441 176.870 -0.104 0.000 1.121 11 L CA 0.220 54.946 54.840 -0.190 0.000 0.845 11 L CB 0.359 42.096 42.059 -0.537 0.000 1.143 11 L HN 0.780 nan 8.230 nan 0.000 0.452 12 T N 0.896 115.421 114.554 -0.049 0.000 2.940 12 T HA 0.435 4.786 4.350 0.001 0.000 0.288 12 T C 0.163 174.847 174.700 -0.027 0.000 1.033 12 T CA -0.744 61.339 62.100 -0.029 0.000 1.033 12 T CB 1.078 69.944 68.868 -0.002 0.000 1.079 12 T HN 0.629 nan 8.240 nan 0.000 0.496 13 N N -0.139 118.549 118.700 -0.020 0.000 2.705 13 N HA -0.210 4.530 4.740 0.001 0.000 0.255 13 N C 1.174 176.674 175.510 -0.017 0.000 1.008 13 N CA 0.734 53.777 53.050 -0.012 0.000 0.742 13 N CB -1.327 37.160 38.487 -0.002 0.000 0.906 13 N HN 0.953 nan 8.380 nan 0.000 0.541 14 A N 0.209 123.009 122.820 -0.034 0.000 1.908 14 A HA -0.181 4.139 4.320 0.001 0.000 0.218 14 A C 1.613 179.191 177.584 -0.010 0.000 1.181 14 A CA 1.671 53.684 52.037 -0.040 0.000 0.627 14 A CB 0.007 18.968 19.000 -0.063 0.000 0.818 14 A HN 0.350 nan 8.150 nan 0.000 0.445 15 D N -0.721 119.675 120.400 -0.007 0.000 2.340 15 D HA 0.056 4.697 4.640 0.001 0.000 0.220 15 D C 0.551 176.855 176.300 0.006 0.000 1.039 15 D CA 0.220 54.221 54.000 0.003 0.000 0.866 15 D CB -0.039 40.761 40.800 0.001 0.000 0.913 15 D HN 0.498 nan 8.370 nan 0.000 0.523 16 K N 1.410 121.813 120.400 0.005 0.000 2.379 16 K HA 0.149 4.469 4.320 0.001 0.000 0.284 16 K C -0.399 176.208 176.600 0.011 0.000 1.044 16 K CA -0.225 56.066 56.287 0.006 0.000 0.974 16 K CB 0.844 33.347 32.500 0.006 0.000 0.962 16 K HN -0.283 nan 8.250 nan 0.000 0.474 17 V N 7.461 127.380 119.914 0.008 0.000 2.455 17 V HA 0.036 4.157 4.120 0.001 0.000 0.273 17 V C 1.142 177.232 176.094 -0.007 0.000 1.045 17 V CA -0.094 62.213 62.300 0.012 0.000 0.976 17 V CB 0.919 32.748 31.823 0.010 0.000 0.993 17 V HN 0.843 nan 8.190 nan 0.000 0.475 18 L N 4.247 125.468 121.223 -0.003 0.000 2.513 18 L HA 0.245 4.586 4.340 0.001 0.000 0.222 18 L C -0.069 176.609 176.870 -0.319 0.000 1.096 18 L CA 0.561 55.324 54.840 -0.129 0.000 0.857 18 L CB 0.119 42.099 42.059 -0.132 0.000 1.026 18 L HN 0.578 nan 8.230 nan 0.000 0.469 19 Y N -0.251 119.965 120.300 -0.139 0.000 2.842 19 Y HA 0.276 4.823 4.550 -0.005 0.000 0.334 19 Y C -1.681 174.140 175.900 -0.132 0.000 1.019 19 Y CA -1.980 56.020 58.100 -0.167 0.000 1.258 19 Y CB 0.670 39.013 38.460 -0.194 0.000 1.106 19 Y HN -0.100 nan 8.280 nan 0.000 0.545 20 P HA -0.271 nan 4.420 nan 0.000 0.217 20 P C 1.402 178.681 177.300 -0.035 0.000 1.148 20 P CA 2.026 65.109 63.100 -0.029 0.000 0.828 20 P CB 0.400 32.073 31.700 -0.046 0.000 0.783 21 A N -0.867 121.909 122.820 -0.073 0.000 1.968 21 A HA -0.104 4.217 4.320 0.001 0.000 0.217 21 A C 1.996 179.530 177.584 -0.085 0.000 1.169 21 A CA 2.211 54.178 52.037 -0.116 0.000 0.638 21 A CB -1.454 17.385 19.000 -0.269 0.000 0.812 21 A HN 0.359 nan 8.150 nan 0.000 0.446 22 T N -5.855 108.664 114.554 -0.059 0.000 3.003 22 T HA 0.437 4.787 4.350 0.001 0.000 0.261 22 T C 1.269 175.975 174.700 0.011 0.000 1.003 22 T CA 1.037 63.127 62.100 -0.016 0.000 0.917 22 T CB 0.385 69.245 68.868 -0.013 0.000 1.084 22 T HN 1.651 nan 8.240 nan 0.000 0.522 23 G N 1.698 110.508 108.800 0.017 0.000 2.143 23 G HA2 -0.252 3.709 3.960 0.001 0.000 0.248 23 G HA3 -0.252 3.709 3.960 0.001 0.000 0.248 23 G C 0.101 175.019 174.900 0.031 0.000 0.991 23 G CA 0.147 45.260 45.100 0.023 0.000 0.689 23 G HN 0.678 nan 8.290 nan 0.000 0.522 24 T N 2.106 116.680 114.554 0.033 0.000 2.769 24 T HA 0.474 4.825 4.350 0.001 0.000 0.293 24 T C 1.096 175.819 174.700 0.039 0.000 0.931 24 T CA 0.779 62.872 62.100 -0.012 0.000 1.139 24 T CB 0.965 69.705 68.868 -0.214 0.000 0.881 24 T HN 0.848 nan 8.240 nan 0.000 0.532 25 T N 1.081 115.642 114.554 0.013 0.000 2.884 25 T HA 0.413 4.764 4.350 0.001 0.000 0.277 25 T C 1.379 176.099 174.700 0.034 0.000 0.976 25 T CA -1.021 61.096 62.100 0.028 0.000 0.956 25 T CB 1.210 70.093 68.868 0.026 0.000 1.113 25 T HN 0.404 nan 8.240 nan 0.000 0.554 26 K N 0.045 120.470 120.400 0.042 0.000 2.097 26 K HA -0.092 4.229 4.320 0.001 0.000 0.206 26 K C 2.572 179.236 176.600 0.107 0.000 1.049 26 K CA 1.326 57.654 56.287 0.069 0.000 0.933 26 K CB -0.461 32.067 32.500 0.047 0.000 0.717 26 K HN 0.570 nan 8.250 nan 0.000 0.442 27 S N 1.201 116.942 115.700 0.068 0.000 2.383 27 S HA -0.154 4.317 4.470 0.001 0.000 0.227 27 S C 1.389 176.081 174.600 0.154 0.000 1.026 27 S CA 1.419 59.678 58.200 0.097 0.000 0.981 27 S CB -0.190 63.032 63.200 0.036 0.000 0.818 27 S HN 0.189 nan 8.310 nan 0.000 0.472 28 D N 1.623 122.073 120.400 0.084 0.000 2.092 28 D HA -0.102 4.538 4.640 0.001 0.000 0.193 28 D C 2.044 178.351 176.300 0.013 0.000 0.994 28 D CA 1.205 55.237 54.000 0.052 0.000 0.828 28 D CB -0.432 40.337 40.800 -0.052 0.000 0.963 28 D HN 0.358 nan 8.370 nan 0.000 0.450 29 I N 0.568 121.118 120.570 -0.034 0.000 2.163 29 I HA -0.239 3.931 4.170 0.001 0.000 0.243 29 I C 2.415 178.644 176.117 0.186 0.000 1.085 29 I CA 0.814 62.108 61.300 -0.011 0.000 1.347 29 I CB -1.369 36.677 38.000 0.075 0.000 1.044 29 I HN -0.037 nan 8.210 nan 0.000 0.408 30 F N 2.293 122.305 119.950 0.103 0.000 2.095 30 F HA -0.262 4.267 4.527 0.003 0.000 0.298 30 F C 2.234 178.113 175.800 0.132 0.000 1.104 30 F CA 1.911 59.996 58.000 0.141 0.000 1.232 30 F CB -0.212 38.847 39.000 0.098 0.000 0.987 30 F HN 0.091 nan 8.300 nan 0.000 0.475 31 D N -0.901 119.672 120.400 0.288 0.000 2.117 31 D HA -0.240 4.401 4.640 0.001 0.000 0.197 31 D C 1.929 178.281 176.300 0.086 0.000 0.987 31 D CA 1.573 55.676 54.000 0.170 0.000 0.829 31 D CB -0.865 40.055 40.800 0.199 0.000 0.961 31 D HN 0.460 nan 8.370 nan 0.000 0.460 32 Y N 0.357 120.655 120.300 -0.004 0.000 2.128 32 Y HA -0.324 4.227 4.550 0.001 0.000 0.284 32 Y C 1.981 177.816 175.900 -0.108 0.000 1.154 32 Y CA 1.590 59.655 58.100 -0.058 0.000 1.149 32 Y CB -0.577 37.778 38.460 -0.176 0.000 0.976 32 Y HN -0.044 nan 8.280 nan 0.000 0.505 33 Y N -0.122 120.085 120.300 -0.155 0.000 2.314 33 Y HA -0.046 4.503 4.550 -0.001 0.000 0.293 33 Y C 2.640 178.356 175.900 -0.308 0.000 1.129 33 Y CA 0.774 58.710 58.100 -0.273 0.000 1.201 33 Y CB -1.134 37.271 38.460 -0.092 0.000 0.999 33 Y HN 0.280 nan 8.280 nan 0.000 0.541 34 A N -0.156 122.567 122.820 -0.161 0.000 1.902 34 A HA -0.098 4.222 4.320 0.001 0.000 0.217 34 A C 2.627 180.112 177.584 -0.164 0.000 1.181 34 A CA 1.709 53.637 52.037 -0.181 0.000 0.623 34 A CB -1.395 17.492 19.000 -0.189 0.000 0.818 34 A HN 0.442 nan 8.150 nan 0.000 0.443 35 G N -0.378 108.310 108.800 -0.186 0.000 2.422 35 G HA2 -0.096 3.864 3.960 0.001 0.000 0.218 35 G HA3 -0.096 3.864 3.960 0.001 0.000 0.218 35 G C 1.445 176.181 174.900 -0.274 0.000 1.146 35 G CA 1.782 46.766 45.100 -0.193 0.000 0.769 35 G HN 1.078 nan 8.290 nan 0.000 0.547 36 V N -2.346 117.321 119.914 -0.412 0.000 3.590 36 V HA 0.544 4.664 4.120 0.001 0.000 0.265 36 V C 2.696 178.589 176.094 -0.334 0.000 1.239 36 V CA 0.792 62.825 62.300 -0.446 0.000 1.117 36 V CB -0.195 31.268 31.823 -0.599 0.000 0.818 36 V HN 0.371 nan 8.190 nan 0.000 0.451 37 A N 1.323 124.009 122.820 -0.223 0.000 1.894 37 A HA -0.389 3.931 4.320 0.001 0.000 0.220 37 A C 2.247 179.721 177.584 -0.183 0.000 1.237 37 A CA 2.879 54.818 52.037 -0.162 0.000 0.660 37 A CB -0.925 17.997 19.000 -0.129 0.000 0.835 37 A HN 0.731 nan 8.150 nan 0.000 0.461 38 E N -0.425 119.664 120.200 -0.186 0.000 2.085 38 E HA -0.169 4.182 4.350 0.001 0.000 0.194 38 E C 1.896 178.369 176.600 -0.212 0.000 0.994 38 E CA 2.151 58.449 56.400 -0.170 0.000 0.801 38 E CB -0.200 29.415 29.700 -0.141 0.000 0.743 38 E HN 0.644 nan 8.360 nan 0.000 0.453 39 V N -1.502 118.237 119.914 -0.292 0.000 3.052 39 V HA 0.004 4.125 4.120 0.001 0.000 0.254 39 V C 2.227 178.117 176.094 -0.339 0.000 1.100 39 V CA 1.260 63.363 62.300 -0.328 0.000 1.112 39 V CB -0.136 31.424 31.823 -0.440 0.000 0.738 39 V HN 0.234 nan 8.190 nan 0.000 0.469 40 M N -0.205 119.180 119.600 -0.359 0.000 2.357 40 M HA 0.161 4.642 4.480 0.001 0.000 0.266 40 M C 1.996 178.240 176.300 -0.093 0.000 1.095 40 M CA 1.351 56.593 55.300 -0.098 0.000 1.156 40 M CB -0.019 32.548 32.600 -0.055 0.000 1.365 40 M HN 0.325 nan 8.290 nan 0.000 0.447 41 L N 0.060 121.188 121.223 -0.159 0.000 2.042 41 L HA -0.151 4.189 4.340 0.001 0.000 0.210 41 L C 2.556 179.308 176.870 -0.195 0.000 1.076 41 L CA 1.478 56.237 54.840 -0.135 0.000 0.749 41 L CB -1.476 40.513 42.059 -0.117 0.000 0.893 41 L HN 0.503 nan 8.230 nan 0.000 0.432 42 G N -1.020 107.569 108.800 -0.352 0.000 2.485 42 G HA2 -0.250 3.711 3.960 0.001 0.000 0.221 42 G HA3 -0.250 3.711 3.960 0.001 0.000 0.221 42 G C 1.247 175.897 174.900 -0.418 0.000 1.115 42 G CA 0.752 45.592 45.100 -0.433 0.000 0.751 42 G HN 0.482 nan 8.290 nan 0.000 0.567 43 H N -0.310 118.722 119.070 -0.063 0.000 2.592 43 H HA 0.177 4.733 4.556 0.001 0.000 0.265 43 H C 2.249 177.523 175.328 -0.091 0.000 0.955 43 H CA 0.823 56.813 56.048 -0.097 0.000 1.175 43 H CB 0.252 29.938 29.762 -0.126 0.000 1.433 43 H HN 0.645 nan 8.280 nan 0.000 0.537 44 I N -2.325 118.243 120.570 -0.003 0.000 4.227 44 I HA 0.473 4.643 4.170 0.001 0.000 0.334 44 I C 0.871 176.975 176.117 -0.023 0.000 1.341 44 I CA -0.525 60.765 61.300 -0.017 0.000 1.123 44 I CB 0.284 38.287 38.000 0.004 0.000 1.097 44 I HN -0.141 nan 8.210 nan 0.000 0.399 45 A N 1.949 124.750 122.820 -0.032 0.000 2.540 45 A HA 0.425 4.746 4.320 0.001 0.000 0.239 45 A C 1.538 179.132 177.584 0.017 0.000 1.061 45 A CA 0.801 52.832 52.037 -0.009 0.000 0.758 45 A CB -0.626 18.355 19.000 -0.032 0.000 0.991 45 A HN 1.164 nan 8.150 nan 0.000 0.502 46 G N 1.944 110.786 108.800 0.069 0.000 2.162 46 G HA2 -0.244 3.717 3.960 0.001 0.000 0.260 46 G HA3 -0.244 3.717 3.960 0.001 0.000 0.260 46 G C 0.272 175.261 174.900 0.149 0.000 0.976 46 G CA 0.741 45.927 45.100 0.143 0.000 0.655 46 G HN 0.975 nan 8.290 nan 0.000 0.533 47 R N 0.548 121.068 120.500 0.033 0.000 2.711 47 R HA 0.516 4.856 4.340 0.001 0.000 0.284 47 R C -2.687 173.556 176.300 -0.095 0.000 0.968 47 R CA -2.097 53.887 56.100 -0.194 0.000 0.924 47 R CB 2.140 32.278 30.300 -0.270 0.000 1.162 47 R HN 0.064 nan 8.270 nan 0.000 0.465 48 P HA 0.062 nan 4.420 nan 0.000 0.276 48 P C -1.020 176.181 177.300 -0.165 0.000 1.253 48 P CA -0.147 62.839 63.100 -0.189 0.000 0.766 48 P CB 1.053 32.281 31.700 -0.786 0.000 0.845 49 A N 3.868 126.763 122.820 0.125 0.000 2.316 49 A HA 0.396 4.717 4.320 0.001 0.000 0.311 49 A C 0.441 178.221 177.584 0.326 0.000 1.339 49 A CA -0.183 51.962 52.037 0.180 0.000 0.960 49 A CB -0.337 18.775 19.000 0.187 0.000 1.152 49 A HN 0.432 nan 8.150 nan 0.000 0.547 50 T N 3.311 118.039 114.554 0.289 0.000 2.794 50 T HA 0.402 4.753 4.350 0.001 0.000 0.296 50 T C 0.264 175.142 174.700 0.297 0.000 0.949 50 T CA 0.098 62.394 62.100 0.327 0.000 1.101 50 T CB 0.261 69.293 68.868 0.274 0.000 0.905 50 T HN 0.636 nan 8.240 nan 0.000 0.516 51 R N 2.280 122.917 120.500 0.228 0.000 2.474 51 R HA 0.545 4.886 4.340 0.001 0.000 0.295 51 R C -0.206 176.101 176.300 0.012 0.000 0.980 51 R CA -0.667 55.509 56.100 0.127 0.000 0.934 51 R CB 1.024 31.335 30.300 0.019 0.000 1.101 51 R HN 0.424 nan 8.270 nan 0.000 0.469 52 K N 2.140 122.486 120.400 -0.091 0.000 2.358 52 K HA 0.423 4.744 4.320 0.001 0.000 0.260 52 K C -0.823 175.466 176.600 -0.519 0.000 0.956 52 K CA -0.613 55.355 56.287 -0.531 0.000 0.834 52 K CB 0.961 33.005 32.500 -0.761 0.000 1.102 52 K HN 0.459 nan 8.250 nan 0.000 0.431 53 R N 3.371 123.306 120.500 -0.941 0.000 2.562 53 R HA 0.332 4.673 4.340 0.001 0.000 0.298 53 R C -0.791 175.038 176.300 -0.784 0.000 0.961 53 R CA -0.672 54.971 56.100 -0.762 0.000 0.881 53 R CB 1.435 31.143 30.300 -0.987 0.000 1.159 53 R HN 0.583 nan 8.270 nan 0.000 0.450 54 W N 3.620 124.727 121.300 -0.322 0.000 1.986 54 W HA 0.251 4.906 4.660 -0.007 0.000 0.287 54 W C -2.188 174.242 176.519 -0.148 0.000 0.866 54 W CA -1.943 55.270 57.345 -0.220 0.000 2.056 54 W CB 1.325 30.642 29.460 -0.238 0.000 2.290 54 W HN 0.452 nan 8.180 nan 0.000 0.396 55 P HA -0.162 nan 4.420 nan 0.000 0.219 55 P C 0.856 178.187 177.300 0.052 0.000 1.146 55 P CA 1.788 64.918 63.100 0.051 0.000 0.808 55 P CB 0.376 32.129 31.700 0.089 0.000 0.779 56 N N -1.146 117.592 118.700 0.065 0.000 2.235 56 N HA 0.263 5.004 4.740 0.001 0.000 0.231 56 N C 0.695 176.223 175.510 0.031 0.000 1.177 56 N CA 0.636 53.712 53.050 0.042 0.000 0.874 56 N CB 0.946 39.457 38.487 0.040 0.000 1.097 56 N HN 0.085 nan 8.380 nan 0.000 0.518 57 G N 0.211 109.030 108.800 0.032 0.000 2.663 57 G HA2 -0.239 3.721 3.960 0.001 0.000 0.686 57 G HA3 -0.239 3.721 3.960 0.001 0.000 0.686 57 G C 0.674 175.544 174.900 -0.049 0.000 1.288 57 G CA -0.328 44.725 45.100 -0.079 0.000 0.836 57 G HN 0.212 nan 8.290 nan 0.000 0.584 58 V N -3.015 116.691 119.914 -0.346 0.000 3.305 58 V HA 0.175 4.296 4.120 0.001 0.000 0.269 58 V C 1.428 177.468 176.094 -0.090 0.000 1.157 58 V CA 2.383 64.426 62.300 -0.429 0.000 1.157 58 V CB -0.062 31.323 31.823 -0.730 0.000 0.772 58 V HN 0.533 nan 8.190 nan 0.000 0.498 59 D N -0.065 120.305 120.400 -0.049 0.000 2.340 59 D HA 0.212 4.852 4.640 0.001 0.000 0.217 59 D C 0.673 176.998 176.300 0.042 0.000 1.081 59 D CA 0.400 54.399 54.000 -0.002 0.000 0.842 59 D CB 0.252 41.037 40.800 -0.025 0.000 0.934 59 D HN 0.527 nan 8.370 nan 0.000 0.511 60 Q N 0.127 119.981 119.800 0.090 0.000 2.413 60 Q HA 0.407 4.748 4.340 0.001 0.000 0.276 60 Q C -2.560 173.500 176.000 0.101 0.000 1.099 60 Q CA -2.101 53.751 55.803 0.081 0.000 0.814 60 Q CB 1.572 30.345 28.738 0.059 0.000 1.379 60 Q HN -0.120 nan 8.270 nan 0.000 0.436 61 P HA -0.005 nan 4.420 nan 0.000 0.261 61 P C -1.144 176.087 177.300 -0.114 0.000 1.173 61 P CA 0.600 63.692 63.100 -0.013 0.000 0.760 61 P CB 0.399 32.099 31.700 0.001 0.000 0.783 62 A N 3.250 125.871 122.820 -0.331 0.000 2.282 62 A HA 0.901 5.222 4.320 0.001 0.000 0.324 62 A C -0.783 176.579 177.584 -0.370 0.000 1.119 62 A CA -0.427 51.160 52.037 -0.750 0.000 0.880 62 A CB 0.753 18.654 19.000 -1.831 0.000 1.294 62 A HN 0.516 nan 8.150 nan 0.000 0.493 63 F N -2.724 116.879 119.950 -0.577 0.000 2.619 63 F HA 0.747 5.272 4.527 -0.003 0.000 0.308 63 F C -1.388 174.187 175.800 -0.374 0.000 1.097 63 F CA -1.502 56.282 58.000 -0.359 0.000 0.953 63 F CB 0.705 39.587 39.000 -0.196 0.000 1.287 63 F HN 0.355 nan 8.300 nan 0.000 0.446 64 F N 1.808 121.703 119.950 -0.092 0.000 2.429 64 F HA 0.448 4.978 4.527 0.006 0.000 0.348 64 F C 0.310 176.132 175.800 0.036 0.000 1.109 64 F CA 0.092 58.023 58.000 -0.116 0.000 1.232 64 F CB 1.110 40.048 39.000 -0.103 0.000 1.157 64 F HN 0.671 nan 8.300 nan 0.000 0.564 65 E N 3.209 123.540 120.200 0.218 0.000 2.275 65 E HA 0.316 4.666 4.350 0.001 0.000 0.270 65 E C -0.565 176.115 176.600 0.133 0.000 0.882 65 E CA -0.413 56.102 56.400 0.192 0.000 0.758 65 E CB 1.513 31.339 29.700 0.211 0.000 1.195 65 E HN 0.671 nan 8.360 nan 0.000 0.419 66 K N 1.859 122.279 120.400 0.032 0.000 2.410 66 K HA 0.064 4.385 4.320 0.001 0.000 0.204 66 K C 0.198 176.625 176.600 -0.289 0.000 1.268 66 K CA -0.222 55.985 56.287 -0.132 0.000 0.896 66 K CB 0.303 32.646 32.500 -0.262 0.000 1.401 66 K HN 0.318 nan 8.250 nan 0.000 0.479 67 Q N 2.087 121.759 119.800 -0.213 0.000 2.349 67 Q HA 0.039 4.379 4.340 0.001 0.000 0.287 67 Q C -0.871 175.108 176.000 -0.034 0.000 1.044 67 Q CA 0.084 55.797 55.803 -0.150 0.000 0.918 67 Q CB 0.506 29.199 28.738 -0.075 0.000 1.242 67 Q HN 0.074 nan 8.270 nan 0.000 0.405 68 L N 3.798 125.008 121.223 -0.022 0.000 2.331 68 L HA 0.542 4.883 4.340 0.001 0.000 0.278 68 L C -0.606 176.274 176.870 0.017 0.000 1.106 68 L CA 0.244 55.098 54.840 0.024 0.000 0.824 68 L CB 0.595 42.639 42.059 -0.026 0.000 1.142 68 L HN 0.789 nan 8.230 nan 0.000 0.443 69 A N 4.364 127.221 122.820 0.063 0.000 2.462 69 A HA 0.162 4.482 4.320 0.001 0.000 0.243 69 A C 0.981 178.565 177.584 -0.001 0.000 1.076 69 A CA -0.294 51.769 52.037 0.044 0.000 0.773 69 A CB 0.097 19.152 19.000 0.090 0.000 1.010 69 A HN 0.889 nan 8.150 nan 0.000 0.493 70 L N 2.483 123.700 121.223 -0.010 0.000 2.261 70 L HA -0.122 4.219 4.340 0.001 0.000 0.216 70 L C 2.360 179.208 176.870 -0.037 0.000 1.114 70 L CA 2.599 57.422 54.840 -0.029 0.000 0.777 70 L CB -0.326 41.721 42.059 -0.021 0.000 0.910 70 L HN 0.835 nan 8.230 nan 0.000 0.440 71 S N -2.144 113.546 115.700 -0.016 0.000 2.557 71 S HA 0.427 4.898 4.470 0.001 0.000 0.223 71 S C 0.945 175.528 174.600 -0.027 0.000 0.969 71 S CA -0.086 58.105 58.200 -0.015 0.000 0.927 71 S CB -0.265 62.942 63.200 0.013 0.000 0.806 71 S HN 0.255 nan 8.310 nan 0.000 0.489 72 A N 3.399 126.185 122.820 -0.057 0.000 2.425 72 A HA 0.510 4.831 4.320 0.001 0.000 0.242 72 A C -2.180 175.180 177.584 -0.373 0.000 1.077 72 A CA -1.337 50.604 52.037 -0.161 0.000 0.781 72 A CB -0.542 18.314 19.000 -0.240 0.000 1.020 72 A HN 0.340 nan 8.150 nan 0.000 0.494 73 P HA 0.080 nan 4.420 nan 0.000 0.261 73 P C -2.151 174.627 177.300 -0.869 0.000 1.183 73 P CA -0.838 61.782 63.100 -0.800 0.000 0.761 73 P CB -0.023 30.851 31.700 -1.377 0.000 0.785 74 P HA -0.130 nan 4.420 nan 0.000 0.219 74 P C 1.387 178.548 177.300 -0.232 0.000 1.146 74 P CA 1.439 64.372 63.100 -0.278 0.000 0.808 74 P CB -0.401 31.241 31.700 -0.097 0.000 0.779 75 W N -1.378 119.858 121.300 -0.107 0.000 2.678 75 W HA 0.147 4.807 4.660 -0.001 0.000 0.256 75 W C 0.095 176.540 176.519 -0.123 0.000 1.280 75 W CA -0.377 56.911 57.345 -0.095 0.000 1.345 75 W CB -1.356 28.061 29.460 -0.073 0.000 1.118 75 W HN -0.166 nan 8.180 nan 0.000 0.629 76 L N 3.969 124.937 121.223 -0.423 0.000 2.601 76 L HA -0.051 4.290 4.340 0.001 0.000 0.277 76 L C 1.170 177.953 176.870 -0.146 0.000 1.219 76 L CA 0.371 55.015 54.840 -0.327 0.000 0.915 76 L CB 0.251 41.874 42.059 -0.726 0.000 1.160 76 L HN -0.091 nan 8.230 nan 0.000 0.494 77 S N 5.001 120.680 115.700 -0.035 0.000 2.576 77 S HA 0.617 5.087 4.470 0.001 0.000 0.276 77 S C -0.184 174.378 174.600 -0.063 0.000 1.339 77 S CA -0.923 57.256 58.200 -0.035 0.000 1.039 77 S CB 1.655 64.858 63.200 0.005 0.000 0.902 77 S HN 0.691 nan 8.310 nan 0.000 0.516 78 R N 0.038 120.489 120.500 -0.082 0.000 2.734 78 R HA 0.861 5.202 4.340 0.001 0.000 0.271 78 R C -1.591 174.604 176.300 -0.176 0.000 1.021 78 R CA -0.933 55.116 56.100 -0.085 0.000 0.893 78 R CB 1.077 31.331 30.300 -0.077 0.000 1.244 78 R HN 0.931 nan 8.270 nan 0.000 0.464 79 A N 0.135 122.821 122.820 -0.224 0.000 2.599 79 A HA 0.688 5.009 4.320 0.001 0.000 0.290 79 A C -1.344 176.155 177.584 -0.142 0.000 1.101 79 A CA -0.648 51.137 52.037 -0.419 0.000 0.674 79 A CB 1.898 20.138 19.000 -1.267 0.000 1.277 79 A HN 0.661 nan 8.150 nan 0.000 0.419 80 T N 0.822 115.337 114.554 -0.064 0.000 2.797 80 T HA 0.585 4.936 4.350 0.001 0.000 0.279 80 T C -0.883 173.996 174.700 0.298 0.000 0.991 80 T CA -0.299 61.887 62.100 0.143 0.000 0.979 80 T CB 1.253 70.162 68.868 0.070 0.000 0.943 80 T HN 0.664 nan 8.240 nan 0.000 0.444 81 V N 2.676 122.852 119.914 0.435 0.000 2.409 81 V HA 0.697 4.818 4.120 0.001 0.000 0.291 81 V C 0.303 176.605 176.094 0.347 0.000 1.020 81 V CA -1.092 61.480 62.300 0.452 0.000 0.848 81 V CB 1.392 33.593 31.823 0.629 0.000 0.990 81 V HN 1.090 nan 8.190 nan 0.000 0.430 82 A N 4.512 127.453 122.820 0.202 0.000 2.363 82 A HA 0.745 5.065 4.320 0.001 0.000 0.270 82 A C -0.225 177.447 177.584 0.147 0.000 1.121 82 A CA -0.058 52.031 52.037 0.087 0.000 0.800 82 A CB 0.008 19.023 19.000 0.024 0.000 1.052 82 A HN 1.224 nan 8.150 nan 0.000 0.493 83 H N -1.202 117.916 119.070 0.080 0.000 2.941 83 H HA 0.643 5.200 4.556 0.002 0.000 0.344 83 H C 0.798 176.153 175.328 0.045 0.000 1.235 83 H CA -0.692 55.398 56.048 0.071 0.000 1.149 83 H CB 0.851 30.672 29.762 0.098 0.000 1.885 83 H HN 0.526 nan 8.280 nan 0.000 0.558 84 R N 0.333 120.930 120.500 0.162 0.000 2.165 84 R HA -0.187 4.153 4.340 0.001 0.000 0.254 84 R C -0.026 176.287 176.300 0.022 0.000 1.153 84 R CA 2.239 58.385 56.100 0.077 0.000 0.971 84 R CB -0.312 30.042 30.300 0.090 0.000 0.878 84 R HN 0.752 nan 8.270 nan 0.000 0.449 85 S N -1.481 114.233 115.700 0.024 0.000 2.399 85 S HA 0.564 5.035 4.470 0.001 0.000 0.198 85 S C -0.337 174.192 174.600 -0.118 0.000 1.294 85 S CA -0.244 57.941 58.200 -0.025 0.000 1.237 85 S CB 1.290 64.508 63.200 0.029 0.000 1.286 85 S HN 0.616 nan 8.310 nan 0.000 0.404 86 G N 0.447 109.034 108.800 -0.355 0.000 2.350 86 G HA2 0.357 4.318 3.960 0.001 0.000 0.304 86 G HA3 0.357 4.318 3.960 0.001 0.000 0.304 86 G C -1.081 173.404 174.900 -0.691 0.000 1.421 86 G CA -0.669 44.185 45.100 -0.410 0.000 0.934 86 G HN 0.276 nan 8.290 nan 0.000 0.632 87 T N 0.634 115.024 114.554 -0.273 0.000 2.929 87 T HA 0.814 5.165 4.350 0.001 0.000 0.284 87 T C -0.330 174.422 174.700 0.087 0.000 1.014 87 T CA -0.083 61.959 62.100 -0.097 0.000 1.051 87 T CB 1.573 70.423 68.868 -0.031 0.000 1.028 87 T HN 0.717 nan 8.240 nan 0.000 0.485 88 T N 2.142 116.816 114.554 0.200 0.000 2.991 88 T HA 0.396 4.746 4.350 0.001 0.000 0.303 88 T C -0.610 174.153 174.700 0.106 0.000 1.015 88 T CA -0.619 61.562 62.100 0.135 0.000 1.007 88 T CB 1.533 70.463 68.868 0.104 0.000 1.034 88 T HN 0.482 nan 8.240 nan 0.000 0.446 89 T N 3.572 118.128 114.554 0.003 0.000 2.733 89 T HA 0.486 4.837 4.350 0.001 0.000 0.294 89 T C -0.787 173.913 174.700 -0.001 0.000 0.956 89 T CA -0.277 61.848 62.100 0.043 0.000 0.987 89 T CB 0.071 68.942 68.868 0.004 0.000 0.920 89 T HN 0.379 nan 8.240 nan 0.000 0.470 90 Y N 4.143 124.498 120.300 0.091 0.000 2.387 90 Y HA 0.411 4.962 4.550 0.001 0.000 0.330 90 Y C -1.904 174.027 175.900 0.052 0.000 1.133 90 Y CA -2.639 55.527 58.100 0.110 0.000 1.152 90 Y CB 1.335 39.913 38.460 0.197 0.000 1.215 90 Y HN 0.425 nan 8.280 nan 0.000 0.466 91 P HA 0.218 nan 4.420 nan 0.000 0.275 91 P C -0.805 176.591 177.300 0.159 0.000 1.228 91 P CA 0.133 63.292 63.100 0.099 0.000 0.786 91 P CB 1.256 32.998 31.700 0.070 0.000 0.927 92 I N 3.246 123.869 120.570 0.088 0.000 2.382 92 I HA 0.283 4.454 4.170 0.001 0.000 0.286 92 I C 0.240 176.403 176.117 0.077 0.000 1.002 92 I CA -0.969 60.397 61.300 0.109 0.000 1.135 92 I CB 1.322 39.390 38.000 0.113 0.000 1.288 92 I HN 0.063 nan 8.210 nan 0.000 0.448 93 I N 6.359 126.980 120.570 0.086 0.000 2.325 93 I HA 0.182 4.353 4.170 0.001 0.000 0.291 93 I C 0.126 176.273 176.117 0.050 0.000 1.019 93 I CA -0.063 61.286 61.300 0.082 0.000 1.302 93 I CB 0.682 38.733 38.000 0.086 0.000 1.401 93 I HN 0.664 nan 8.210 nan 0.000 0.485 94 D N 2.262 122.692 120.400 0.050 0.000 2.615 94 D HA 0.088 4.729 4.640 0.001 0.000 0.274 94 D C -0.052 176.252 176.300 0.007 0.000 1.512 94 D CA -0.239 53.773 54.000 0.020 0.000 0.803 94 D CB 0.114 40.930 40.800 0.026 0.000 1.182 94 D HN 0.385 nan 8.370 nan 0.000 0.473 95 S N -1.697 114.014 115.700 0.018 0.000 2.607 95 S HA 0.707 5.177 4.470 0.001 0.000 0.273 95 S C 1.053 175.641 174.600 -0.019 0.000 1.148 95 S CA -0.414 57.778 58.200 -0.013 0.000 0.833 95 S CB 1.586 64.772 63.200 -0.023 0.000 1.130 95 S HN 0.109 nan 8.310 nan 0.000 0.470 96 A N 1.289 124.076 122.820 -0.055 0.000 1.933 96 A HA 0.035 4.356 4.320 0.001 0.000 0.218 96 A C 1.975 179.529 177.584 -0.050 0.000 1.175 96 A CA 2.296 54.292 52.037 -0.069 0.000 0.628 96 A CB -1.749 17.199 19.000 -0.087 0.000 0.814 96 A HN 0.918 nan 8.150 nan 0.000 0.444 97 T N -0.293 114.228 114.554 -0.054 0.000 2.867 97 T HA -0.013 4.338 4.350 0.001 0.000 0.268 97 T C 1.911 176.736 174.700 0.208 0.000 1.057 97 T CA 1.211 63.299 62.100 -0.020 0.000 1.136 97 T CB -0.469 68.233 68.868 -0.278 0.000 0.874 97 T HN 0.585 nan 8.240 nan 0.000 0.466 98 G N 1.303 110.242 108.800 0.231 0.000 2.422 98 G HA2 -0.101 3.860 3.960 0.001 0.000 0.218 98 G HA3 -0.101 3.860 3.960 0.001 0.000 0.218 98 G C 1.419 176.482 174.900 0.272 0.000 1.146 98 G CA 0.324 45.635 45.100 0.350 0.000 0.769 98 G HN 0.447 nan 8.290 nan 0.000 0.547 99 L N 0.498 121.773 121.223 0.088 0.000 2.291 99 L HA 0.096 4.436 4.340 0.001 0.000 0.214 99 L C 3.270 180.112 176.870 -0.047 0.000 1.120 99 L CA 0.538 55.341 54.840 -0.062 0.000 0.799 99 L CB -0.174 41.804 42.059 -0.135 0.000 0.925 99 L HN 0.309 nan 8.230 nan 0.000 0.446 100 A N -0.247 122.582 122.820 0.014 0.000 1.873 100 A HA -0.269 4.051 4.320 0.001 0.000 0.215 100 A C 1.971 179.724 177.584 0.282 0.000 1.186 100 A CA 1.415 53.456 52.037 0.006 0.000 0.616 100 A CB -1.023 18.017 19.000 0.066 0.000 0.823 100 A HN 0.594 nan 8.150 nan 0.000 0.442 101 W N 0.916 122.330 121.300 0.189 0.000 2.318 101 W HA -0.237 4.428 4.660 0.009 0.000 0.313 101 W C 1.696 178.278 176.519 0.104 0.000 1.221 101 W CA 1.967 59.421 57.345 0.181 0.000 1.266 101 W CB -0.239 29.325 29.460 0.173 0.000 1.150 101 W HN 0.258 nan 8.180 nan 0.000 0.496 102 I N 1.035 121.639 120.570 0.057 0.000 2.151 102 I HA -0.330 3.840 4.170 0.001 0.000 0.243 102 I C 2.484 178.495 176.117 -0.177 0.000 1.080 102 I CA 2.024 63.198 61.300 -0.210 0.000 1.339 102 I CB -1.961 35.924 38.000 -0.192 0.000 1.039 102 I HN 0.186 nan 8.210 nan 0.000 0.409 103 A N -0.004 122.814 122.820 -0.004 0.000 1.872 103 A HA -0.247 4.074 4.320 0.001 0.000 0.214 103 A C 2.231 179.901 177.584 0.144 0.000 1.187 103 A CA 1.662 53.806 52.037 0.177 0.000 0.614 103 A CB -0.675 18.521 19.000 0.326 0.000 0.826 103 A HN 0.454 nan 8.150 nan 0.000 0.442 104 Q N -0.205 119.686 119.800 0.153 0.000 2.234 104 Q HA -0.179 4.162 4.340 0.001 0.000 0.206 104 Q C 1.855 177.810 176.000 -0.076 0.000 0.980 104 Q CA 1.910 57.762 55.803 0.081 0.000 0.869 104 Q CB -0.354 28.462 28.738 0.132 0.000 0.912 104 Q HN 0.628 nan 8.270 nan 0.000 0.436 105 Q N -0.624 119.020 119.800 -0.260 0.000 2.435 105 Q HA 0.139 4.480 4.340 0.001 0.000 0.207 105 Q C 0.477 176.368 176.000 -0.181 0.000 0.956 105 Q CA 0.800 56.394 55.803 -0.348 0.000 0.917 105 Q CB 0.141 28.433 28.738 -0.743 0.000 0.997 105 Q HN 0.544 nan 8.270 nan 0.000 0.497 106 A N 0.173 122.941 122.820 -0.086 0.000 2.872 106 A HA -0.222 4.099 4.320 0.001 0.000 0.273 106 A C 0.674 178.246 177.584 -0.021 0.000 1.442 106 A CA 0.748 52.778 52.037 -0.012 0.000 0.801 106 A CB -1.958 17.042 19.000 0.000 0.000 1.031 106 A HN 0.372 nan 8.150 nan 0.000 0.582 107 A N -0.036 122.738 122.820 -0.077 0.000 2.990 107 A HA 0.573 4.893 4.320 0.001 0.000 0.282 107 A C 1.269 178.923 177.584 0.116 0.000 1.688 107 A CA 0.323 52.328 52.037 -0.052 0.000 1.391 107 A CB -0.577 18.332 19.000 -0.151 0.000 1.112 107 A HN 0.947 nan 8.150 nan 0.000 0.588 108 L N 0.151 121.514 121.223 0.234 0.000 2.127 108 L HA -0.122 4.218 4.340 0.001 0.000 0.211 108 L C 0.919 177.962 176.870 0.288 0.000 1.089 108 L CA 1.172 56.164 54.840 0.253 0.000 0.757 108 L CB -0.187 41.917 42.059 0.076 0.000 0.899 108 L HN 0.595 nan 8.230 nan 0.000 0.434 109 E N -0.452 119.931 120.200 0.306 0.000 2.183 109 E HA 0.453 4.803 4.350 0.001 0.000 0.271 109 E C -1.152 175.581 176.600 0.222 0.000 0.919 109 E CA -0.478 56.077 56.400 0.258 0.000 0.781 109 E CB 2.860 32.788 29.700 0.380 0.000 1.140 109 E HN -0.185 nan 8.360 nan 0.000 0.402 110 V N 4.011 123.996 119.914 0.118 0.000 2.409 110 V HA 0.262 4.383 4.120 0.001 0.000 0.291 110 V C -0.495 175.614 176.094 0.024 0.000 1.020 110 V CA -0.701 61.672 62.300 0.123 0.000 0.848 110 V CB 1.250 33.106 31.823 0.055 0.000 0.990 110 V HN 0.658 nan 8.190 nan 0.000 0.430 111 H N 3.413 122.548 119.070 0.108 0.000 2.524 111 H HA 0.779 5.335 4.556 -0.000 0.000 0.353 111 H C -0.708 174.622 175.328 0.004 0.000 1.136 111 H CA -0.602 55.493 56.048 0.078 0.000 1.193 111 H CB 2.604 32.450 29.762 0.139 0.000 1.558 111 H HN 0.577 nan 8.280 nan 0.000 0.515 112 V N 0.162 120.096 119.914 0.033 0.000 3.049 112 V HA 0.552 4.673 4.120 0.001 0.000 0.309 112 V C -2.872 173.104 176.094 -0.197 0.000 1.148 112 V CA -2.406 59.818 62.300 -0.126 0.000 0.990 112 V CB 2.707 34.443 31.823 -0.145 0.000 1.039 112 V HN 0.528 nan 8.190 nan 0.000 0.430 113 P HA 0.375 nan 4.420 nan 0.000 0.282 113 P C -0.569 176.488 177.300 -0.405 0.000 1.287 113 P CA -0.112 62.706 63.100 -0.470 0.000 0.792 113 P CB 0.965 32.101 31.700 -0.940 0.000 1.163 114 Q N -0.934 118.719 119.800 -0.245 0.000 2.320 114 Q HA 0.123 4.463 4.340 0.001 0.000 0.201 114 Q C 0.217 176.220 176.000 0.004 0.000 0.910 114 Q CA 0.466 56.232 55.803 -0.063 0.000 0.946 114 Q CB -0.181 28.579 28.738 0.037 0.000 1.062 114 Q HN 0.632 nan 8.270 nan 0.000 0.503 115 W N -0.016 121.233 121.300 -0.085 0.000 2.655 115 W HA 0.740 5.401 4.660 0.003 0.000 0.358 115 W C -0.692 175.720 176.519 -0.178 0.000 1.100 115 W CA -1.022 56.254 57.345 -0.116 0.000 1.195 115 W CB 0.655 30.032 29.460 -0.138 0.000 1.403 115 W HN -0.270 nan 8.180 nan 0.000 0.589 116 R N 0.250 120.910 120.500 0.267 0.000 2.854 116 R HA 0.499 4.840 4.340 0.001 0.000 0.271 116 R C -0.969 175.484 176.300 0.256 0.000 0.996 116 R CA -0.979 55.204 56.100 0.140 0.000 0.961 116 R CB 2.006 32.363 30.300 0.095 0.000 1.182 116 R HN 0.230 nan 8.270 nan 0.000 0.479 117 F N 1.233 121.384 119.950 0.336 0.000 2.518 117 F HA 0.230 4.757 4.527 0.000 0.000 0.359 117 F C 0.698 176.577 175.800 0.131 0.000 1.118 117 F CA -0.159 57.984 58.000 0.239 0.000 1.287 117 F CB 0.820 39.936 39.000 0.193 0.000 1.132 117 F HN 0.131 nan 8.300 nan 0.000 0.587 118 V N 0.623 120.702 119.914 0.275 0.000 2.823 118 V HA 0.919 5.040 4.120 0.001 0.000 0.312 118 V C -0.269 175.903 176.094 0.130 0.000 1.072 118 V CA -1.251 61.147 62.300 0.162 0.000 0.937 118 V CB 1.200 33.084 31.823 0.102 0.000 1.013 118 V HN 1.000 nan 8.190 nan 0.000 0.430 119 A N 2.777 125.651 122.820 0.090 0.000 2.407 119 A HA 0.558 4.879 4.320 0.001 0.000 0.248 119 A C 0.337 177.949 177.584 0.046 0.000 1.082 119 A CA -0.220 51.853 52.037 0.060 0.000 0.785 119 A CB 0.010 19.036 19.000 0.044 0.000 1.020 119 A HN 0.939 nan 8.150 nan 0.000 0.489 120 E N 2.092 122.313 120.200 0.034 0.000 2.384 120 E HA 0.205 4.556 4.350 0.001 0.000 0.266 120 E C -2.120 174.491 176.600 0.019 0.000 1.012 120 E CA -1.930 54.484 56.400 0.024 0.000 0.901 120 E CB 0.187 29.898 29.700 0.017 0.000 0.967 120 E HN 0.355 nan 8.360 nan 0.000 0.435 121 P HA 0.042 nan 4.420 nan 0.000 0.259 121 P C 0.473 177.779 177.300 0.010 0.000 1.211 121 P CA 0.519 63.627 63.100 0.013 0.000 0.810 121 P CB 0.473 32.180 31.700 0.012 0.000 0.815 122 G N 2.385 111.191 108.800 0.009 0.000 2.535 122 G HA2 -0.092 3.869 3.960 0.001 0.000 0.095 122 G HA3 -0.092 3.869 3.960 0.001 0.000 0.095 122 G C -0.091 174.813 174.900 0.006 0.000 2.409 122 G CA 0.281 45.385 45.100 0.007 0.000 1.254 122 G HN 0.619 nan 8.290 nan 0.000 0.367 123 S N 0.428 116.131 115.700 0.006 0.000 2.630 123 S HA 0.514 4.985 4.470 0.001 0.000 0.173 123 S C 0.888 175.490 174.600 0.004 0.000 1.048 123 S CA 1.280 59.483 58.200 0.004 0.000 1.172 123 S CB -0.305 62.896 63.200 0.002 0.000 1.638 123 S HN 2.541 nan 8.310 nan 0.000 0.429 124 G N 1.864 110.669 108.800 0.008 0.000 2.136 124 G HA2 -0.245 3.716 3.960 0.001 0.000 0.242 124 G HA3 -0.245 3.716 3.960 0.001 0.000 0.242 124 G C -0.195 174.706 174.900 0.002 0.000 0.989 124 G CA 0.381 45.486 45.100 0.008 0.000 0.682 124 G HN 0.729 nan 8.290 nan 0.000 0.522 125 E N 0.508 120.709 120.200 0.002 0.000 2.328 125 E HA 0.320 4.671 4.350 0.001 0.000 0.265 125 E C 0.703 177.309 176.600 0.009 0.000 1.057 125 E CA -0.521 55.876 56.400 -0.004 0.000 0.916 125 E CB 0.051 29.752 29.700 0.001 0.000 0.993 125 E HN 0.407 nan 8.360 nan 0.000 0.446 126 L N 5.264 126.474 121.223 -0.022 0.000 2.369 126 L HA 0.208 4.549 4.340 0.001 0.000 0.279 126 L C -0.005 176.924 176.870 0.098 0.000 1.108 126 L CA -0.267 54.575 54.840 0.003 0.000 0.852 126 L CB 0.279 42.225 42.059 -0.188 0.000 1.169 126 L HN 0.521 nan 8.230 nan 0.000 0.452 127 N N 3.797 122.637 118.700 0.233 0.000 2.265 127 N HA 0.487 5.228 4.740 0.001 0.000 0.300 127 N C -2.667 172.994 175.510 0.251 0.000 1.148 127 N CA -2.000 51.191 53.050 0.236 0.000 0.772 127 N CB 1.804 40.338 38.487 0.079 0.000 1.434 127 N HN 0.144 nan 8.380 nan 0.000 0.481 128 P HA 0.153 nan 4.420 nan 0.000 0.267 128 P C -0.002 177.093 177.300 -0.341 0.000 1.205 128 P CA 0.051 62.789 63.100 -0.603 0.000 0.765 128 P CB 0.420 31.366 31.700 -1.257 0.000 0.828 129 G N 4.113 112.805 108.800 -0.179 0.000 2.671 129 G HA2 0.574 4.534 3.960 0.001 0.000 0.275 129 G HA3 0.574 4.534 3.960 0.001 0.000 0.275 129 G C -2.584 172.277 174.900 -0.065 0.000 1.368 129 G CA -1.504 43.560 45.100 -0.061 0.000 1.044 129 G HN 0.300 nan 8.290 nan 0.000 0.543 130 P HA 0.331 nan 4.420 nan 0.000 0.272 130 P C -0.171 177.194 177.300 0.109 0.000 1.240 130 P CA -0.079 63.038 63.100 0.028 0.000 0.791 130 P CB 0.729 32.449 31.700 0.032 0.000 0.978 131 A N 1.438 124.328 122.820 0.117 0.000 2.546 131 A HA 0.213 4.534 4.320 0.001 0.000 0.243 131 A C 1.424 179.075 177.584 0.111 0.000 1.063 131 A CA 0.647 52.770 52.037 0.144 0.000 0.757 131 A CB -0.737 18.331 19.000 0.115 0.000 0.991 131 A HN 0.676 nan 8.150 nan 0.000 0.503 132 T N -0.452 114.169 114.554 0.111 0.000 3.022 132 T HA 0.285 4.636 4.350 0.001 0.000 0.250 132 T C 0.531 175.294 174.700 0.105 0.000 1.060 132 T CA 0.335 62.492 62.100 0.095 0.000 1.013 132 T CB -0.212 68.706 68.868 0.082 0.000 0.982 132 T HN 0.969 nan 8.240 nan 0.000 0.508 133 R N -0.019 120.551 120.500 0.116 0.000 2.692 133 R HA 0.657 4.997 4.340 0.001 0.000 0.269 133 R C -1.819 174.562 176.300 0.136 0.000 1.030 133 R CA -1.113 55.077 56.100 0.150 0.000 0.882 133 R CB 0.906 31.316 30.300 0.184 0.000 1.250 133 R HN 0.117 nan 8.270 nan 0.000 0.465 134 L N 1.350 122.661 121.223 0.148 0.000 2.334 134 L HA 0.676 5.017 4.340 0.001 0.000 0.275 134 L C -0.399 176.481 176.870 0.016 0.000 1.036 134 L CA -1.317 53.550 54.840 0.045 0.000 0.807 134 L CB 1.826 43.913 42.059 0.047 0.000 1.231 134 L HN 0.401 nan 8.230 nan 0.000 0.438 135 V N 2.568 122.363 119.914 -0.199 0.000 2.680 135 V HA 0.576 4.696 4.120 0.001 0.000 0.309 135 V C -1.202 174.620 176.094 -0.452 0.000 1.052 135 V CA -0.358 61.734 62.300 -0.347 0.000 0.908 135 V CB 2.093 33.658 31.823 -0.430 0.000 1.001 135 V HN 0.476 nan 8.190 nan 0.000 0.431 136 F N 3.597 123.455 119.950 -0.154 0.000 2.540 136 F HA 0.533 5.060 4.527 0.001 0.000 0.317 136 F C -0.283 175.451 175.800 -0.110 0.000 1.104 136 F CA -0.649 57.298 58.000 -0.089 0.000 0.913 136 F CB 1.976 40.949 39.000 -0.045 0.000 1.170 136 F HN 0.449 nan 8.300 nan 0.000 0.450 137 D N 3.253 123.658 120.400 0.008 0.000 2.414 137 D HA 0.374 5.015 4.640 0.001 0.000 0.232 137 D C -1.358 174.809 176.300 -0.222 0.000 1.070 137 D CA -0.358 53.567 54.000 -0.125 0.000 0.839 137 D CB 1.084 41.833 40.800 -0.084 0.000 1.079 137 D HN 0.209 nan 8.370 nan 0.000 0.521 138 L N 3.904 125.003 121.223 -0.207 0.000 2.259 138 L HA 0.331 4.671 4.340 0.001 0.000 0.288 138 L C -0.089 176.699 176.870 -0.137 0.000 1.051 138 L CA -0.382 54.367 54.840 -0.151 0.000 0.824 138 L CB 1.019 43.024 42.059 -0.090 0.000 1.206 138 L HN 0.338 nan 8.230 nan 0.000 0.429 139 D N 5.584 125.931 120.400 -0.088 0.000 2.392 139 D HA 0.351 4.991 4.640 0.001 0.000 0.228 139 D C -2.397 173.941 176.300 0.064 0.000 1.074 139 D CA -1.598 52.404 54.000 0.004 0.000 0.838 139 D CB 1.542 42.405 40.800 0.106 0.000 1.067 139 D HN 0.212 nan 8.370 nan 0.000 0.511 140 P HA 0.211 nan 4.420 nan 0.000 0.281 140 P C 0.391 177.720 177.300 0.049 0.000 1.286 140 P CA -0.410 62.712 63.100 0.037 0.000 0.772 140 P CB 1.156 32.863 31.700 0.012 0.000 0.862 141 G N 3.069 111.903 108.800 0.058 0.000 2.699 141 G HA2 0.028 3.989 3.960 0.001 0.000 0.246 141 G HA3 0.028 3.989 3.960 0.001 0.000 0.246 141 G C -0.180 174.738 174.900 0.030 0.000 1.219 141 G CA -0.242 44.885 45.100 0.046 0.000 0.866 141 G HN 0.492 nan 8.290 nan 0.000 0.572 142 E N -0.369 119.845 120.200 0.023 0.000 2.585 142 E HA 0.335 4.686 4.350 0.001 0.000 0.252 142 E C 1.250 177.859 176.600 0.015 0.000 0.981 142 E CA 1.416 57.827 56.400 0.017 0.000 0.943 142 E CB -0.225 29.483 29.700 0.014 0.000 0.923 142 E HN 1.375 nan 8.360 nan 0.000 0.486 143 G N 3.168 111.975 108.800 0.013 0.000 2.198 143 G HA2 -0.227 3.734 3.960 0.001 0.000 0.257 143 G HA3 -0.227 3.734 3.960 0.001 0.000 0.257 143 G C -0.116 174.791 174.900 0.012 0.000 1.042 143 G CA 0.099 45.205 45.100 0.011 0.000 0.791 143 G HN 0.499 nan 8.290 nan 0.000 0.502 144 V N 2.929 122.851 119.914 0.014 0.000 2.385 144 V HA 0.430 4.551 4.120 0.001 0.000 0.269 144 V C 1.154 177.254 176.094 0.010 0.000 1.043 144 V CA -0.824 61.486 62.300 0.015 0.000 0.906 144 V CB 1.168 33.004 31.823 0.022 0.000 0.995 144 V HN 0.415 nan 8.190 nan 0.000 0.467 145 M N 4.941 124.546 119.600 0.009 0.000 2.250 145 M HA 0.059 4.539 4.480 0.001 0.000 0.325 145 M C 1.103 177.406 176.300 0.005 0.000 1.084 145 M CA 0.014 55.317 55.300 0.006 0.000 1.161 145 M CB -0.334 32.270 32.600 0.006 0.000 1.481 145 M HN 0.707 nan 8.290 nan 0.000 0.449 146 M N 3.143 122.743 119.600 0.001 0.000 2.229 146 M HA -0.035 4.446 4.480 0.001 0.000 0.264 146 M C 1.842 178.146 176.300 0.006 0.000 1.063 146 M CA 2.119 57.419 55.300 -0.001 0.000 1.114 146 M CB -0.654 31.943 32.600 -0.006 0.000 1.387 146 M HN 0.826 nan 8.290 nan 0.000 0.420 147 A N -0.638 122.187 122.820 0.008 0.000 2.024 147 A HA -0.254 4.067 4.320 0.001 0.000 0.220 147 A C 2.114 179.707 177.584 0.015 0.000 1.164 147 A CA 2.035 54.079 52.037 0.012 0.000 0.643 147 A CB -0.860 18.145 19.000 0.009 0.000 0.806 147 A HN 0.742 nan 8.150 nan 0.000 0.451 148 Q N -1.414 118.394 119.800 0.013 0.000 2.163 148 Q HA -0.013 4.328 4.340 0.001 0.000 0.198 148 Q C 1.893 177.904 176.000 0.018 0.000 0.954 148 Q CA 0.945 56.758 55.803 0.016 0.000 0.851 148 Q CB -0.134 28.614 28.738 0.016 0.000 0.928 148 Q HN 0.483 nan 8.270 nan 0.000 0.459 149 L N 0.296 121.527 121.223 0.013 0.000 2.072 149 L HA 0.038 4.379 4.340 0.001 0.000 0.205 149 L C 2.093 178.975 176.870 0.020 0.000 1.079 149 L CA 2.088 56.933 54.840 0.008 0.000 0.752 149 L CB -0.691 41.364 42.059 -0.006 0.000 0.906 149 L HN 0.262 nan 8.230 nan 0.000 0.436 150 A N -1.455 121.383 122.820 0.031 0.000 2.016 150 A HA -0.142 4.179 4.320 0.001 0.000 0.217 150 A C 2.262 179.901 177.584 0.091 0.000 1.162 150 A CA 1.118 53.197 52.037 0.069 0.000 0.662 150 A CB -0.493 18.545 19.000 0.063 0.000 0.812 150 A HN 0.532 nan 8.150 nan 0.000 0.450 151 E N 0.085 120.316 120.200 0.051 0.000 2.077 151 E HA -0.134 4.217 4.350 0.001 0.000 0.193 151 E C 1.745 178.362 176.600 0.028 0.000 0.989 151 E CA 1.504 57.925 56.400 0.035 0.000 0.800 151 E CB -0.071 29.640 29.700 0.018 0.000 0.746 151 E HN 0.324 nan 8.360 nan 0.000 0.452 152 V N 1.131 121.062 119.914 0.028 0.000 2.427 152 V HA -0.215 3.906 4.120 0.001 0.000 0.248 152 V C 2.435 178.542 176.094 0.022 0.000 1.051 152 V CA 1.660 63.968 62.300 0.014 0.000 1.048 152 V CB -0.645 31.185 31.823 0.012 0.000 0.666 152 V HN 0.414 nan 8.190 nan 0.000 0.456 153 A N -0.066 122.801 122.820 0.078 0.000 1.933 153 A HA -0.199 4.122 4.320 0.001 0.000 0.218 153 A C 2.394 180.130 177.584 0.253 0.000 1.175 153 A CA 1.608 53.752 52.037 0.178 0.000 0.628 153 A CB -0.444 18.682 19.000 0.210 0.000 0.814 153 A HN 0.495 nan 8.150 nan 0.000 0.444 154 R N -0.642 119.952 120.500 0.157 0.000 2.092 154 R HA -0.030 4.311 4.340 0.001 0.000 0.231 154 R C 2.492 178.703 176.300 -0.148 0.000 1.119 154 R CA 1.070 57.110 56.100 -0.099 0.000 0.970 154 R CB -0.421 29.833 30.300 -0.078 0.000 0.864 154 R HN 0.509 nan 8.270 nan 0.000 0.440 155 A N 0.767 123.540 122.820 -0.078 0.000 1.902 155 A HA -0.121 4.200 4.320 0.001 0.000 0.217 155 A C 2.339 179.849 177.584 -0.124 0.000 1.181 155 A CA 1.400 53.382 52.037 -0.092 0.000 0.623 155 A CB -0.531 18.434 19.000 -0.058 0.000 0.818 155 A HN 0.107 nan 8.150 nan 0.000 0.443 156 V N 0.233 120.067 119.914 -0.133 0.000 2.295 156 V HA -0.267 3.853 4.120 0.001 0.000 0.246 156 V C 2.653 178.624 176.094 -0.205 0.000 1.049 156 V CA 2.253 64.417 62.300 -0.227 0.000 1.024 156 V CB -0.855 30.779 31.823 -0.314 0.000 0.648 156 V HN 0.676 nan 8.190 nan 0.000 0.447 157 R N 0.173 120.574 120.500 -0.165 0.000 2.096 157 R HA -0.221 4.120 4.340 0.001 0.000 0.240 157 R C 2.027 178.187 176.300 -0.234 0.000 1.139 157 R CA 2.340 58.303 56.100 -0.229 0.000 0.952 157 R CB -0.437 29.521 30.300 -0.570 0.000 0.854 157 R HN 0.529 nan 8.270 nan 0.000 0.436 158 D N 0.550 120.813 120.400 -0.228 0.000 2.097 158 D HA -0.144 4.497 4.640 0.001 0.000 0.197 158 D C 1.989 178.212 176.300 -0.127 0.000 0.984 158 D CA 0.715 54.607 54.000 -0.180 0.000 0.826 158 D CB -0.264 40.440 40.800 -0.160 0.000 0.973 158 D HN 0.127 nan 8.370 nan 0.000 0.460 159 L N 0.738 121.890 121.223 -0.118 0.000 2.013 159 L HA -0.165 4.176 4.340 0.001 0.000 0.212 159 L C 2.485 179.312 176.870 -0.072 0.000 1.073 159 L CA 1.343 56.130 54.840 -0.089 0.000 0.753 159 L CB -0.928 41.073 42.059 -0.098 0.000 0.890 159 L HN 0.087 nan 8.230 nan 0.000 0.432 160 L N -1.636 119.537 121.223 -0.084 0.000 2.093 160 L HA -0.147 4.194 4.340 0.001 0.000 0.208 160 L C 2.560 179.408 176.870 -0.038 0.000 1.085 160 L CA 0.965 55.783 54.840 -0.037 0.000 0.755 160 L CB -0.725 41.322 42.059 -0.019 0.000 0.904 160 L HN 0.269 nan 8.230 nan 0.000 0.435 161 A N -0.268 122.506 122.820 -0.077 0.000 1.972 161 A HA -0.228 4.092 4.320 0.001 0.000 0.219 161 A C 1.880 179.431 177.584 -0.055 0.000 1.169 161 A CA 1.811 53.801 52.037 -0.078 0.000 0.635 161 A CB -0.445 18.482 19.000 -0.122 0.000 0.810 161 A HN 0.324 nan 8.150 nan 0.000 0.446 162 D N -0.010 120.357 120.400 -0.054 0.000 2.218 162 D HA -0.107 4.533 4.640 0.001 0.000 0.204 162 D C 1.486 177.772 176.300 -0.022 0.000 0.976 162 D CA 1.473 55.449 54.000 -0.040 0.000 0.853 162 D CB -0.192 40.584 40.800 -0.040 0.000 0.939 162 D HN 0.759 nan 8.370 nan 0.000 0.481 163 I N -4.462 116.099 120.570 -0.014 0.000 3.889 163 I HA 0.427 4.597 4.170 0.001 0.000 0.332 163 I C 0.944 177.066 176.117 0.009 0.000 1.493 163 I CA -0.028 61.273 61.300 0.002 0.000 1.158 163 I CB 0.318 38.326 38.000 0.013 0.000 1.117 163 I HN -0.060 nan 8.210 nan 0.000 0.411 164 G N 1.834 110.634 108.800 -0.001 0.000 2.136 164 G HA2 -0.211 3.749 3.960 0.001 0.000 0.242 164 G HA3 -0.211 3.749 3.960 0.001 0.000 0.242 164 G C -0.160 174.750 174.900 0.017 0.000 0.989 164 G CA 0.078 45.181 45.100 0.005 0.000 0.682 164 G HN 0.425 nan 8.290 nan 0.000 0.522 165 L N 0.332 121.565 121.223 0.017 0.000 2.325 165 L HA 0.691 5.032 4.340 0.001 0.000 0.278 165 L C 0.638 177.512 176.870 0.006 0.000 1.023 165 L CA -1.355 53.509 54.840 0.040 0.000 0.811 165 L CB 1.923 44.026 42.059 0.074 0.000 1.249 165 L HN -0.064 nan 8.230 nan 0.000 0.431 166 V N 1.202 121.125 119.914 0.016 0.000 2.617 166 V HA 0.489 4.610 4.120 0.001 0.000 0.298 166 V C 0.115 176.146 176.094 -0.106 0.000 1.048 166 V CA -0.316 61.932 62.300 -0.087 0.000 0.964 166 V CB 1.696 33.462 31.823 -0.094 0.000 1.004 166 V HN 0.803 nan 8.190 nan 0.000 0.466 167 T N 4.208 118.631 114.554 -0.219 0.000 2.886 167 T HA 0.678 5.029 4.350 0.001 0.000 0.292 167 T C -1.005 173.653 174.700 -0.069 0.000 1.012 167 T CA -0.168 61.934 62.100 0.003 0.000 0.982 167 T CB 1.042 70.023 68.868 0.189 0.000 1.018 167 T HN 0.301 nan 8.240 nan 0.000 0.451 168 F N 3.962 124.088 119.950 0.293 0.000 2.493 168 F HA 0.480 5.008 4.527 0.001 0.000 0.329 168 F C -2.229 173.581 175.800 0.017 0.000 1.126 168 F CA -2.501 55.587 58.000 0.146 0.000 0.937 168 F CB 2.015 41.074 39.000 0.097 0.000 1.146 168 F HN 0.249 nan 8.300 nan 0.000 0.442 169 P HA 0.369 nan 4.420 nan 0.000 0.288 169 P C -1.077 176.156 177.300 -0.113 0.000 1.267 169 P CA -0.447 62.492 63.100 -0.268 0.000 0.815 169 P CB 2.171 33.395 31.700 -0.794 0.000 0.989 170 V N 2.467 122.369 119.914 -0.020 0.000 2.524 170 V HA 0.238 4.358 4.120 0.001 0.000 0.297 170 V C 0.375 176.472 176.094 0.005 0.000 1.035 170 V CA -0.661 61.639 62.300 -0.001 0.000 0.867 170 V CB 1.593 33.481 31.823 0.109 0.000 1.004 170 V HN 0.656 nan 8.190 nan 0.000 0.426 171 T N 0.649 115.173 114.554 -0.049 0.000 2.853 171 T HA 0.095 4.446 4.350 0.001 0.000 0.298 171 T C 1.361 176.073 174.700 0.019 0.000 0.978 171 T CA 0.309 62.385 62.100 -0.040 0.000 1.152 171 T CB 1.081 69.912 68.868 -0.061 0.000 0.914 171 T HN 0.916 nan 8.240 nan 0.000 0.539 172 S N 2.172 117.900 115.700 0.046 0.000 2.515 172 S HA 0.185 4.655 4.470 0.001 0.000 0.231 172 S C 2.102 176.752 174.600 0.085 0.000 0.987 172 S CA 0.361 58.657 58.200 0.161 0.000 0.936 172 S CB -0.995 62.284 63.200 0.131 0.000 0.766 172 S HN 1.933 nan 8.310 nan 0.000 0.528 173 G N -0.067 108.749 108.800 0.027 0.000 2.234 173 G HA2 -0.323 3.638 3.960 0.001 0.000 0.260 173 G HA3 -0.323 3.638 3.960 0.001 0.000 0.260 173 G C 0.720 175.629 174.900 0.016 0.000 0.987 173 G CA 0.663 45.768 45.100 0.009 0.000 0.625 173 G HN 0.683 nan 8.290 nan 0.000 0.532 174 S N -1.012 114.707 115.700 0.030 0.000 3.446 174 S HA 0.540 5.010 4.470 0.001 0.000 0.177 174 S C 1.595 176.203 174.600 0.013 0.000 0.834 174 S CA 1.155 59.376 58.200 0.035 0.000 1.201 174 S CB 0.519 63.760 63.200 0.068 0.000 0.765 174 S HN 0.374 nan 8.310 nan 0.000 0.761 175 K N -0.279 120.126 120.400 0.009 0.000 2.436 175 K HA 0.289 4.610 4.320 0.001 0.000 0.198 175 K C 0.968 177.544 176.600 -0.041 0.000 1.174 175 K CA 0.345 56.628 56.287 -0.007 0.000 0.951 175 K CB 0.095 32.602 32.500 0.011 0.000 1.040 175 K HN 0.464 nan 8.250 nan 0.000 0.536 176 G N 1.219 109.975 108.800 -0.073 0.000 2.570 176 G HA2 0.324 4.284 3.960 0.001 0.000 0.276 176 G HA3 0.324 4.284 3.960 0.001 0.000 0.276 176 G C -1.125 173.651 174.900 -0.207 0.000 1.346 176 G CA -0.319 44.673 45.100 -0.180 0.000 1.034 176 G HN 0.127 nan 8.290 nan 0.000 0.512 177 L N -0.509 120.522 121.223 -0.319 0.000 2.580 177 L HA 0.383 4.724 4.340 0.001 0.000 0.266 177 L C -1.129 175.542 176.870 -0.331 0.000 0.955 177 L CA -0.734 53.961 54.840 -0.242 0.000 0.886 177 L CB 1.576 43.548 42.059 -0.145 0.000 1.263 177 L HN 0.595 nan 8.230 nan 0.000 0.406 178 H N 5.830 124.861 119.070 -0.065 0.000 2.473 178 H HA 0.565 5.122 4.556 0.001 0.000 0.327 178 H C -0.898 174.367 175.328 -0.105 0.000 1.105 178 H CA -0.455 55.519 56.048 -0.124 0.000 1.280 178 H CB 1.979 31.641 29.762 -0.166 0.000 1.450 178 H HN 0.509 nan 8.280 nan 0.000 0.492 179 L N 3.984 125.211 121.223 0.007 0.000 2.333 179 L HA 0.336 4.676 4.340 0.001 0.000 0.280 179 L C -0.889 176.015 176.870 0.058 0.000 1.004 179 L CA -0.726 54.174 54.840 0.100 0.000 0.820 179 L CB 0.903 43.060 42.059 0.162 0.000 1.247 179 L HN 0.465 nan 8.230 nan 0.000 0.416 180 Y N 0.768 121.224 120.300 0.260 0.000 2.429 180 Y HA 0.540 5.090 4.550 0.001 0.000 0.342 180 Y C 0.159 176.266 175.900 0.345 0.000 1.004 180 Y CA -0.603 57.648 58.100 0.251 0.000 1.075 180 Y CB 2.534 41.080 38.460 0.144 0.000 1.214 180 Y HN 0.384 nan 8.280 nan 0.000 0.455 181 T N 5.231 120.054 114.554 0.448 0.000 2.890 181 T HA 0.318 4.669 4.350 0.001 0.000 0.295 181 T C -2.983 171.901 174.700 0.307 0.000 0.993 181 T CA -1.654 60.671 62.100 0.374 0.000 0.979 181 T CB 1.539 70.585 68.868 0.297 0.000 0.967 181 T HN 0.231 nan 8.240 nan 0.000 0.441 182 P HA 0.300 nan 4.420 nan 0.000 0.276 182 P C -0.705 176.697 177.300 0.171 0.000 1.230 182 P CA -0.499 62.730 63.100 0.215 0.000 0.776 182 P CB 0.870 32.698 31.700 0.213 0.000 0.888 183 L N 3.761 125.065 121.223 0.135 0.000 2.276 183 L HA 0.182 4.523 4.340 0.001 0.000 0.286 183 L C 1.824 178.749 176.870 0.092 0.000 1.061 183 L CA -0.271 54.634 54.840 0.109 0.000 0.807 183 L CB 0.886 43.003 42.059 0.096 0.000 1.177 183 L HN 0.458 nan 8.230 nan 0.000 0.429 184 D N 1.758 122.207 120.400 0.082 0.000 2.277 184 D HA -0.133 4.507 4.640 0.001 0.000 0.208 184 D C 0.439 176.773 176.300 0.056 0.000 0.962 184 D CA 0.516 54.557 54.000 0.068 0.000 0.865 184 D CB 0.572 41.408 40.800 0.062 0.000 0.939 184 D HN 0.549 nan 8.370 nan 0.000 0.510 185 E N 1.552 121.785 120.200 0.056 0.000 2.346 185 E HA 0.285 4.635 4.350 0.001 0.000 0.239 185 E C -2.622 174.008 176.600 0.051 0.000 0.943 185 E CA -2.292 54.137 56.400 0.047 0.000 0.751 185 E CB 1.382 31.106 29.700 0.040 0.000 1.241 185 E HN -0.100 nan 8.360 nan 0.000 0.423 186 P HA -0.042 nan 4.420 nan 0.000 0.265 186 P C -0.840 176.487 177.300 0.044 0.000 1.193 186 P CA -0.042 63.091 63.100 0.055 0.000 0.765 186 P CB 1.035 32.768 31.700 0.055 0.000 0.823 187 V N 2.291 122.232 119.914 0.046 0.000 3.155 187 V HA 0.547 4.668 4.120 0.001 0.000 0.313 187 V C -0.163 175.948 176.094 0.029 0.000 1.162 187 V CA -0.693 61.627 62.300 0.034 0.000 1.048 187 V CB 2.241 34.085 31.823 0.034 0.000 1.092 187 V HN 0.705 nan 8.190 nan 0.000 0.447 188 S N 2.132 117.841 115.700 0.014 0.000 2.573 188 S HA 0.094 4.565 4.470 0.001 0.000 0.277 188 S C 1.153 175.764 174.600 0.019 0.000 1.346 188 S CA 0.543 58.743 58.200 -0.001 0.000 1.034 188 S CB 1.065 64.257 63.200 -0.014 0.000 0.879 188 S HN 0.856 nan 8.310 nan 0.000 0.528 189 S N 1.267 116.976 115.700 0.015 0.000 2.383 189 S HA -0.150 4.321 4.470 0.001 0.000 0.229 189 S C 1.946 176.576 174.600 0.049 0.000 1.030 189 S CA 1.364 59.598 58.200 0.058 0.000 1.002 189 S CB -0.506 62.743 63.200 0.082 0.000 0.829 189 S HN 0.785 nan 8.310 nan 0.000 0.467 190 R N 0.604 121.119 120.500 0.025 0.000 2.080 190 R HA -0.115 4.226 4.340 0.001 0.000 0.236 190 R C 2.492 178.810 176.300 0.029 0.000 1.137 190 R CA 1.622 57.740 56.100 0.030 0.000 0.943 190 R CB -0.782 29.526 30.300 0.013 0.000 0.846 190 R HN 0.452 nan 8.270 nan 0.000 0.431 191 G N -0.282 108.530 108.800 0.020 0.000 2.418 191 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 191 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 191 G C 1.507 176.420 174.900 0.023 0.000 1.158 191 G CA 0.717 45.827 45.100 0.017 0.000 0.771 191 G HN 0.490 nan 8.290 nan 0.000 0.545 192 A N 0.429 123.269 122.820 0.034 0.000 1.940 192 A HA -0.042 4.279 4.320 0.001 0.000 0.219 192 A C 2.532 180.133 177.584 0.029 0.000 1.176 192 A CA 2.490 54.548 52.037 0.036 0.000 0.631 192 A CB -0.942 18.085 19.000 0.045 0.000 0.814 192 A HN 0.305 nan 8.150 nan 0.000 0.446 193 T N -0.392 114.195 114.554 0.055 0.000 2.746 193 T HA -0.112 4.238 4.350 0.001 0.000 0.267 193 T C 1.879 176.593 174.700 0.024 0.000 1.039 193 T CA 1.564 63.727 62.100 0.106 0.000 1.142 193 T CB -0.452 68.518 68.868 0.171 0.000 0.866 193 T HN 0.166 nan 8.240 nan 0.000 0.444 194 V N 1.594 121.499 119.914 -0.015 0.000 2.295 194 V HA -0.112 4.009 4.120 0.001 0.000 0.246 194 V C 2.406 178.451 176.094 -0.082 0.000 1.049 194 V CA 1.317 63.567 62.300 -0.083 0.000 1.024 194 V CB -0.744 31.049 31.823 -0.049 0.000 0.648 194 V HN 0.312 nan 8.190 nan 0.000 0.447 195 L N 1.083 122.293 121.223 -0.021 0.000 1.989 195 L HA -0.158 4.183 4.340 0.001 0.000 0.211 195 L C 2.482 179.381 176.870 0.048 0.000 1.071 195 L CA 2.575 57.423 54.840 0.013 0.000 0.749 195 L CB -1.110 40.975 42.059 0.042 0.000 0.890 195 L HN 0.230 nan 8.230 nan 0.000 0.431 196 A N -0.624 122.225 122.820 0.048 0.000 1.883 196 A HA -0.311 4.010 4.320 0.001 0.000 0.217 196 A C 2.470 180.122 177.584 0.114 0.000 1.186 196 A CA 2.201 54.305 52.037 0.112 0.000 0.624 196 A CB -0.743 18.168 19.000 -0.148 0.000 0.822 196 A HN 0.548 nan 8.150 nan 0.000 0.444 197 K N -0.563 119.716 120.400 -0.202 0.000 2.044 197 K HA -0.191 4.130 4.320 0.001 0.000 0.210 197 K C 2.333 178.731 176.600 -0.337 0.000 1.049 197 K CA 1.632 57.489 56.287 -0.716 0.000 0.927 197 K CB -0.202 31.605 32.500 -1.155 0.000 0.713 197 K HN 0.440 nan 8.250 nan 0.000 0.443 198 R N 0.062 120.454 120.500 -0.179 0.000 2.091 198 R HA -0.126 4.215 4.340 0.001 0.000 0.238 198 R C 2.296 178.581 176.300 -0.024 0.000 1.136 198 R CA 1.539 57.584 56.100 -0.091 0.000 0.959 198 R CB -0.373 29.892 30.300 -0.057 0.000 0.856 198 R HN 0.092 nan 8.270 nan 0.000 0.437 199 V N 0.953 120.894 119.914 0.046 0.000 2.237 199 V HA -0.279 3.841 4.120 0.001 0.000 0.245 199 V C 2.496 178.620 176.094 0.049 0.000 1.046 199 V CA 2.039 64.375 62.300 0.060 0.000 1.007 199 V CB -0.846 31.057 31.823 0.133 0.000 0.638 199 V HN 0.429 nan 8.190 nan 0.000 0.445 200 A N -0.891 122.017 122.820 0.148 0.000 1.917 200 A HA -0.337 3.984 4.320 0.001 0.000 0.219 200 A C 2.169 179.811 177.584 0.096 0.000 1.182 200 A CA 2.356 54.497 52.037 0.172 0.000 0.633 200 A CB -0.536 18.685 19.000 0.368 0.000 0.819 200 A HN 0.680 nan 8.150 nan 0.000 0.448 201 Q N -1.279 118.538 119.800 0.029 0.000 2.083 201 Q HA -0.082 4.259 4.340 0.001 0.000 0.198 201 Q C 2.394 178.401 176.000 0.011 0.000 0.969 201 Q CA 1.040 56.852 55.803 0.016 0.000 0.838 201 Q CB -0.155 28.558 28.738 -0.041 0.000 0.900 201 Q HN 0.622 nan 8.270 nan 0.000 0.436 202 R N 0.354 120.852 120.500 -0.003 0.000 2.105 202 R HA -0.156 4.185 4.340 0.001 0.000 0.239 202 R C 2.253 178.550 176.300 -0.003 0.000 1.135 202 R CA 0.978 57.074 56.100 -0.007 0.000 0.967 202 R CB -0.252 30.039 30.300 -0.015 0.000 0.861 202 R HN 0.155 nan 8.270 nan 0.000 0.442 203 L N 1.083 122.306 121.223 -0.001 0.000 2.056 203 L HA -0.157 4.184 4.340 0.001 0.000 0.207 203 L C 2.256 179.137 176.870 0.018 0.000 1.078 203 L CA 1.711 56.549 54.840 -0.003 0.000 0.749 203 L CB -0.336 41.715 42.059 -0.013 0.000 0.901 203 L HN 0.156 nan 8.230 nan 0.000 0.433 204 E N -1.019 119.205 120.200 0.040 0.000 2.118 204 E HA -0.329 4.022 4.350 0.001 0.000 0.195 204 E C 2.148 178.768 176.600 0.034 0.000 0.992 204 E CA 1.494 57.926 56.400 0.053 0.000 0.804 204 E CB -0.081 29.666 29.700 0.078 0.000 0.741 204 E HN 0.620 nan 8.360 nan 0.000 0.458 205 Q N -0.720 119.093 119.800 0.022 0.000 2.230 205 Q HA -0.071 4.269 4.340 0.001 0.000 0.202 205 Q C 1.773 177.778 176.000 0.008 0.000 0.963 205 Q CA 1.011 56.822 55.803 0.014 0.000 0.866 205 Q CB 0.031 28.773 28.738 0.007 0.000 0.931 205 Q HN 0.325 nan 8.270 nan 0.000 0.452 206 A N 0.555 123.378 122.820 0.005 0.000 2.021 206 A HA 0.068 4.389 4.320 0.001 0.000 0.216 206 A C 1.132 178.718 177.584 0.003 0.000 1.163 206 A CA 0.723 52.759 52.037 -0.001 0.000 0.676 206 A CB 0.108 19.102 19.000 -0.009 0.000 0.818 206 A HN 0.498 nan 8.150 nan 0.000 0.453 207 M N -2.870 116.736 119.600 0.009 0.000 3.600 207 M HA 0.329 4.809 4.480 0.001 0.000 0.397 207 M C -2.703 173.611 176.300 0.023 0.000 1.860 207 M CA -1.432 53.876 55.300 0.013 0.000 0.514 207 M CB 1.158 33.764 32.600 0.010 0.000 1.473 207 M HN -0.176 nan 8.290 nan 0.000 0.485 208 P HA -0.053 nan 4.420 nan 0.000 0.221 208 P C 1.389 178.707 177.300 0.030 0.000 1.145 208 P CA 1.602 64.720 63.100 0.030 0.000 0.795 208 P CB 0.223 31.937 31.700 0.024 0.000 0.775 209 A N -1.565 121.270 122.820 0.024 0.000 2.169 209 A HA 0.072 4.393 4.320 0.001 0.000 0.212 209 A C 1.865 179.466 177.584 0.027 0.000 1.153 209 A CA 0.807 52.857 52.037 0.023 0.000 0.756 209 A CB -0.905 18.105 19.000 0.017 0.000 0.813 209 A HN 0.161 nan 8.150 nan 0.000 0.471 210 L N -1.323 119.919 121.223 0.030 0.000 2.672 210 L HA 0.238 4.579 4.340 0.001 0.000 0.236 210 L C -0.514 176.385 176.870 0.048 0.000 1.092 210 L CA 0.152 55.011 54.840 0.033 0.000 0.887 210 L CB 0.883 42.957 42.059 0.024 0.000 1.168 210 L HN 0.061 nan 8.230 nan 0.000 0.502 211 V N -0.761 119.187 119.914 0.058 0.000 2.789 211 V HA 0.484 4.605 4.120 0.001 0.000 0.311 211 V C -0.494 175.667 176.094 0.112 0.000 1.073 211 V CA -0.462 61.888 62.300 0.084 0.000 0.921 211 V CB 2.337 34.200 31.823 0.067 0.000 1.009 211 V HN 0.035 nan 8.190 nan 0.000 0.426 212 T N 0.996 115.655 114.554 0.176 0.000 2.906 212 T HA 0.508 4.859 4.350 0.001 0.000 0.295 212 T C 0.535 175.459 174.700 0.373 0.000 1.061 212 T CA 0.301 62.529 62.100 0.213 0.000 1.000 212 T CB 1.940 70.900 68.868 0.153 0.000 1.103 212 T HN 0.905 nan 8.240 nan 0.000 0.486 213 S N 1.100 117.018 115.700 0.364 0.000 2.578 213 S HA 0.234 4.705 4.470 0.001 0.000 0.228 213 S C 0.673 175.659 174.600 0.644 0.000 1.022 213 S CA 0.101 58.627 58.200 0.542 0.000 0.967 213 S CB -0.154 63.285 63.200 0.399 0.000 0.914 213 S HN 0.953 nan 8.310 nan 0.000 0.515 214 T N 0.834 115.585 114.554 0.329 0.000 2.829 214 T HA 0.564 4.915 4.350 0.001 0.000 0.282 214 T C 1.222 175.746 174.700 -0.293 0.000 0.990 214 T CA -0.659 61.529 62.100 0.147 0.000 1.028 214 T CB 1.468 70.390 68.868 0.090 0.000 0.951 214 T HN 0.318 nan 8.240 nan 0.000 0.460 215 M N 1.709 121.034 119.600 -0.459 0.000 2.200 215 M HA 0.075 4.556 4.480 0.001 0.000 0.265 215 M C 0.851 176.801 176.300 -0.584 0.000 1.066 215 M CA 0.599 55.292 55.300 -1.012 0.000 1.127 215 M CB -1.421 30.883 32.600 -0.493 0.000 1.379 215 M HN 0.644 nan 8.290 nan 0.000 0.420 216 T N 1.555 115.936 114.554 -0.288 0.000 2.288 216 T HA -0.093 4.258 4.350 0.001 0.000 0.190 216 T C 0.775 175.368 174.700 -0.180 0.000 1.069 216 T CA 0.129 62.125 62.100 -0.173 0.000 1.315 216 T CB -0.120 68.688 68.868 -0.101 0.000 1.007 216 T HN 0.336 nan 8.240 nan 0.000 0.447 217 K N 2.118 122.437 120.400 -0.135 0.000 2.281 217 K HA -0.116 4.205 4.320 0.001 0.000 0.203 217 K C 2.461 179.019 176.600 -0.070 0.000 1.046 217 K CA 1.288 57.514 56.287 -0.101 0.000 0.938 217 K CB -0.487 31.976 32.500 -0.061 0.000 0.737 217 K HN 0.766 nan 8.250 nan 0.000 0.458 218 S N 0.575 116.239 115.700 -0.061 0.000 2.382 218 S HA -0.059 4.412 4.470 0.001 0.000 0.228 218 S C 1.218 175.797 174.600 -0.035 0.000 1.027 218 S CA 0.579 58.756 58.200 -0.039 0.000 0.991 218 S CB 0.067 63.249 63.200 -0.030 0.000 0.823 218 S HN 0.268 nan 8.310 nan 0.000 0.469 219 L N 2.120 123.314 121.223 -0.050 0.000 2.990 219 L HA 0.425 4.766 4.340 0.001 0.000 0.231 219 L C 0.394 177.240 176.870 -0.040 0.000 1.341 219 L CA -0.182 54.638 54.840 -0.035 0.000 1.208 219 L CB 0.029 42.071 42.059 -0.029 0.000 1.571 219 L HN 0.096 nan 8.230 nan 0.000 0.453 220 R N 1.333 121.813 120.500 -0.034 0.000 2.648 220 R HA 0.479 4.819 4.340 0.001 0.000 0.341 220 R C -0.738 175.564 176.300 0.004 0.000 1.154 220 R CA -0.097 55.990 56.100 -0.021 0.000 1.228 220 R CB 1.614 31.879 30.300 -0.058 0.000 1.311 220 R HN 0.196 nan 8.270 nan 0.000 0.659 221 A N -0.988 121.838 122.820 0.009 0.000 2.375 221 A HA 0.602 4.923 4.320 0.001 0.000 0.295 221 A C 0.785 178.380 177.584 0.018 0.000 1.066 221 A CA -0.055 51.990 52.037 0.013 0.000 0.722 221 A CB 1.299 20.303 19.000 0.007 0.000 1.206 221 A HN 0.418 nan 8.150 nan 0.000 0.435 222 G N 1.350 110.163 108.800 0.021 0.000 2.153 222 G HA2 -0.225 3.736 3.960 0.001 0.000 0.252 222 G HA3 -0.225 3.736 3.960 0.001 0.000 0.252 222 G C 0.055 174.973 174.900 0.029 0.000 0.994 222 G CA 1.126 46.239 45.100 0.021 0.000 0.698 222 G HN 0.851 nan 8.290 nan 0.000 0.521 223 K N -0.970 119.454 120.400 0.039 0.000 2.435 223 K HA 0.643 4.963 4.320 0.001 0.000 0.251 223 K C -0.317 176.330 176.600 0.077 0.000 0.954 223 K CA -0.953 55.367 56.287 0.055 0.000 0.820 223 K CB 2.905 35.441 32.500 0.060 0.000 1.292 223 K HN 0.020 nan 8.250 nan 0.000 0.436 224 V N 2.916 122.880 119.914 0.084 0.000 2.432 224 V HA 0.214 4.335 4.120 0.001 0.000 0.275 224 V C -0.654 175.545 176.094 0.174 0.000 1.043 224 V CA -0.456 61.902 62.300 0.097 0.000 0.925 224 V CB 0.458 32.313 31.823 0.054 0.000 0.985 224 V HN 0.555 nan 8.190 nan 0.000 0.466 225 F N 6.806 126.769 119.950 0.023 0.000 2.375 225 F HA 0.461 4.989 4.527 0.001 0.000 0.362 225 F C 0.112 175.943 175.800 0.051 0.000 1.129 225 F CA -1.028 56.994 58.000 0.036 0.000 1.154 225 F CB 0.912 39.922 39.000 0.016 0.000 1.205 225 F HN 0.244 nan 8.300 nan 0.000 0.513 226 V N 6.237 126.090 119.914 -0.101 0.000 2.313 226 V HA 0.047 4.167 4.120 0.001 0.000 0.252 226 V C -0.047 175.817 176.094 -0.384 0.000 1.112 226 V CA -0.447 61.760 62.300 -0.156 0.000 0.984 226 V CB 0.057 31.924 31.823 0.072 0.000 1.157 226 V HN 0.583 nan 8.190 nan 0.000 0.493 227 D N 5.415 125.314 120.400 -0.835 0.000 2.336 227 D HA 0.092 4.733 4.640 0.001 0.000 0.249 227 D C 0.906 177.018 176.300 -0.313 0.000 1.213 227 D CA -0.551 52.898 54.000 -0.918 0.000 0.870 227 D CB 0.598 40.832 40.800 -0.943 0.000 1.076 227 D HN 0.647 nan 8.370 nan 0.000 0.483 228 W N 2.885 124.122 121.300 -0.106 0.000 3.211 228 W HA 0.067 4.728 4.660 0.002 0.000 0.292 228 W C 0.830 177.270 176.519 -0.131 0.000 1.268 228 W CA 0.107 57.374 57.345 -0.131 0.000 1.702 228 W CB -1.054 28.405 29.460 -0.002 0.000 1.092 228 W HN 0.424 nan 8.180 nan 0.000 0.643 229 S N 0.543 115.927 115.700 -0.526 0.000 2.527 229 S HA -0.072 4.398 4.470 0.001 0.000 0.222 229 S C 1.418 175.926 174.600 -0.154 0.000 0.985 229 S CA 0.425 58.348 58.200 -0.463 0.000 0.921 229 S CB -0.409 62.282 63.200 -0.847 0.000 0.772 229 S HN 0.323 nan 8.310 nan 0.000 0.529 230 Q N 1.100 120.811 119.800 -0.148 0.000 2.444 230 Q HA 0.234 4.575 4.340 0.001 0.000 0.206 230 Q C 0.972 176.940 176.000 -0.054 0.000 0.948 230 Q CA 0.106 55.856 55.803 -0.089 0.000 0.946 230 Q CB -0.126 28.558 28.738 -0.090 0.000 1.027 230 Q HN 0.558 nan 8.270 nan 0.000 0.513 231 N N 0.166 118.844 118.700 -0.037 0.000 2.467 231 N HA -0.047 4.694 4.740 0.001 0.000 0.184 231 N C 0.424 175.978 175.510 0.074 0.000 1.106 231 N CA 0.175 53.228 53.050 0.005 0.000 0.892 231 N CB 0.310 38.785 38.487 -0.020 0.000 0.969 231 N HN 0.045 nan 8.380 nan 0.000 0.454 232 S N -0.058 115.689 115.700 0.079 0.000 2.549 232 S HA 0.141 4.612 4.470 0.001 0.000 0.286 232 S C 1.579 176.261 174.600 0.137 0.000 1.314 232 S CA -0.315 57.946 58.200 0.102 0.000 1.062 232 S CB 1.039 64.287 63.200 0.080 0.000 0.865 232 S HN 0.342 nan 8.310 nan 0.000 0.498 233 G N 2.383 111.284 108.800 0.167 0.000 2.498 233 G HA2 -0.120 3.841 3.960 0.001 0.000 0.219 233 G HA3 -0.120 3.841 3.960 0.001 0.000 0.219 233 G C 1.241 176.362 174.900 0.368 0.000 1.119 233 G CA 0.737 46.021 45.100 0.308 0.000 0.766 233 G HN 1.045 nan 8.290 nan 0.000 0.552 234 S N -1.461 114.350 115.700 0.186 0.000 2.557 234 S HA 0.401 4.872 4.470 0.001 0.000 0.223 234 S C 0.601 175.243 174.600 0.070 0.000 0.969 234 S CA -0.423 57.863 58.200 0.144 0.000 0.927 234 S CB 0.524 63.784 63.200 0.100 0.000 0.806 234 S HN 0.247 nan 8.310 nan 0.000 0.489 235 K N 0.245 120.679 120.400 0.056 0.000 2.245 235 K HA 0.687 5.008 4.320 0.001 0.000 0.234 235 K C -0.830 175.751 176.600 -0.031 0.000 1.021 235 K CA -0.564 55.721 56.287 -0.004 0.000 0.898 235 K CB 1.777 34.267 32.500 -0.016 0.000 1.163 235 K HN 0.061 nan 8.250 nan 0.000 0.459 236 T N 0.132 114.664 114.554 -0.037 0.000 2.900 236 T HA 0.452 4.803 4.350 0.001 0.000 0.303 236 T C -1.562 173.160 174.700 0.037 0.000 1.142 236 T CA -0.490 61.593 62.100 -0.027 0.000 1.007 236 T CB 1.696 70.553 68.868 -0.018 0.000 1.156 236 T HN 0.537 nan 8.240 nan 0.000 0.490 237 T N 2.502 117.083 114.554 0.046 0.000 2.909 237 T HA 0.492 4.842 4.350 0.001 0.000 0.299 237 T C -0.421 174.274 174.700 -0.008 0.000 1.073 237 T CA -0.573 61.542 62.100 0.025 0.000 0.999 237 T CB 1.595 70.402 68.868 -0.101 0.000 1.098 237 T HN 0.634 nan 8.240 nan 0.000 0.477 238 I N 3.130 123.631 120.570 -0.115 0.000 2.826 238 I HA 0.310 4.480 4.170 0.001 0.000 0.295 238 I C 0.696 176.712 176.117 -0.168 0.000 1.213 238 I CA 0.273 61.377 61.300 -0.327 0.000 1.436 238 I CB -0.041 37.810 38.000 -0.248 0.000 1.348 238 I HN 0.805 nan 8.210 nan 0.000 0.570 239 A N 8.758 131.504 122.820 -0.123 0.000 2.425 239 A HA 0.482 4.803 4.320 0.001 0.000 0.249 239 A C -2.291 175.279 177.584 -0.024 0.000 1.084 239 A CA -1.260 50.751 52.037 -0.043 0.000 0.781 239 A CB -0.643 18.365 19.000 0.013 0.000 1.019 239 A HN 0.642 nan 8.150 nan 0.000 0.490 240 P HA 0.092 nan 4.420 nan 0.000 0.261 240 P C -0.445 176.908 177.300 0.089 0.000 1.173 240 P CA 1.127 64.137 63.100 -0.151 0.000 0.760 240 P CB -0.120 31.379 31.700 -0.335 0.000 0.783 241 Y N -0.992 119.355 120.300 0.078 0.000 4.884 241 Y HA -0.258 4.292 4.550 -0.000 0.000 0.276 241 Y C 1.149 177.225 175.900 0.293 0.000 0.915 241 Y CA 1.206 59.413 58.100 0.178 0.000 1.768 241 Y CB -2.224 36.326 38.460 0.150 0.000 1.172 241 Y HN 0.353 nan 8.280 nan 0.000 0.470 242 S N 1.014 116.908 115.700 0.324 0.000 2.568 242 S HA 0.402 4.873 4.470 0.001 0.000 0.282 242 S C 0.432 175.155 174.600 0.206 0.000 1.338 242 S CA -0.507 57.895 58.200 0.338 0.000 1.045 242 S CB 0.353 63.649 63.200 0.161 0.000 0.873 242 S HN 0.277 nan 8.310 nan 0.000 0.516 243 L N 3.852 125.186 121.223 0.186 0.000 2.472 243 L HA 0.400 4.740 4.340 0.001 0.000 0.260 243 L C 0.648 177.530 176.870 0.020 0.000 1.209 243 L CA -0.508 54.313 54.840 -0.031 0.000 0.817 243 L CB 0.333 42.325 42.059 -0.113 0.000 1.106 243 L HN 0.603 nan 8.230 nan 0.000 0.479 244 R N 0.580 121.062 120.500 -0.030 0.000 2.562 244 R HA 0.289 4.630 4.340 0.001 0.000 0.298 244 R C 0.081 176.267 176.300 -0.191 0.000 0.961 244 R CA -0.826 55.245 56.100 -0.048 0.000 0.881 244 R CB 1.429 31.722 30.300 -0.013 0.000 1.159 244 R HN 0.741 nan 8.270 nan 0.000 0.450 245 G N 3.025 111.499 108.800 -0.542 0.000 3.455 245 G HA2 0.083 4.044 3.960 0.001 0.000 0.250 245 G HA3 0.083 4.044 3.960 0.001 0.000 0.250 245 G C 0.255 174.704 174.900 -0.751 0.000 1.071 245 G CA -0.178 44.107 45.100 -1.359 0.000 1.812 245 G HN 0.264 nan 8.290 nan 0.000 0.643 246 R N -0.804 119.516 120.500 -0.300 0.000 2.705 246 R HA 0.392 4.732 4.340 0.001 0.000 0.246 246 R C 2.065 178.321 176.300 -0.074 0.000 1.142 246 R CA -0.008 56.018 56.100 -0.123 0.000 1.114 246 R CB 0.451 30.749 30.300 -0.002 0.000 1.256 246 R HN 0.228 nan 8.270 nan 0.000 0.536 247 T N -1.931 112.606 114.554 -0.028 0.000 2.849 247 T HA -0.103 4.248 4.350 0.001 0.000 0.270 247 T C 0.600 175.234 174.700 -0.109 0.000 1.066 247 T CA 1.150 63.206 62.100 -0.073 0.000 1.130 247 T CB -0.185 68.636 68.868 -0.078 0.000 0.864 247 T HN 0.390 nan 8.240 nan 0.000 0.481 248 H N 1.698 120.811 119.070 0.071 0.000 2.492 248 H HA 0.311 4.872 4.556 0.008 0.000 0.345 248 H C -2.573 172.709 175.328 -0.075 0.000 1.136 248 H CA -2.380 53.675 56.048 0.011 0.000 1.202 248 H CB 1.908 31.651 29.762 -0.033 0.000 1.524 248 H HN 0.110 nan 8.280 nan 0.000 0.506 249 P HA -0.035 nan 4.420 nan 0.000 0.231 249 P C 0.350 177.507 177.300 -0.237 0.000 1.756 249 P CA -0.146 62.539 63.100 -0.693 0.000 0.990 249 P CB -0.972 29.994 31.700 -1.223 0.000 1.973 250 T N -1.497 112.997 114.554 -0.099 0.000 2.754 250 T HA 0.445 4.796 4.350 0.001 0.000 0.286 250 T C 0.189 174.833 174.700 -0.093 0.000 0.997 250 T CA -0.514 61.543 62.100 -0.073 0.000 0.982 250 T CB 0.927 69.776 68.868 -0.032 0.000 1.027 250 T HN -0.027 nan 8.240 nan 0.000 0.529 251 V N 0.320 120.195 119.914 -0.065 0.000 2.925 251 V HA 0.658 4.778 4.120 0.001 0.000 0.311 251 V C 0.321 176.407 176.094 -0.013 0.000 1.104 251 V CA -1.287 60.989 62.300 -0.039 0.000 0.954 251 V CB 1.879 33.693 31.823 -0.015 0.000 1.022 251 V HN 1.274 nan 8.190 nan 0.000 0.427 252 A N 2.998 125.821 122.820 0.006 0.000 2.770 252 A HA 0.615 4.935 4.320 0.001 0.000 0.292 252 A C 0.585 178.101 177.584 -0.113 0.000 1.604 252 A CA 0.439 52.470 52.037 -0.011 0.000 1.271 252 A CB -0.648 18.357 19.000 0.007 0.000 1.075 252 A HN 1.290 nan 8.150 nan 0.000 0.573 253 A N 4.838 127.591 122.820 -0.113 0.000 2.274 253 A HA 0.684 5.004 4.320 0.001 0.000 0.309 253 A C -2.611 174.845 177.584 -0.212 0.000 1.226 253 A CA -1.814 50.111 52.037 -0.187 0.000 0.853 253 A CB 0.261 19.208 19.000 -0.088 0.000 1.146 253 A HN 0.517 nan 8.150 nan 0.000 0.518 254 P HA 0.197 nan 4.420 nan 0.000 0.266 254 P C -0.376 176.845 177.300 -0.132 0.000 1.195 254 P CA 0.233 63.200 63.100 -0.222 0.000 0.768 254 P CB 0.532 32.075 31.700 -0.262 0.000 0.838 255 R N 0.537 120.960 120.500 -0.128 0.000 2.905 255 R HA 0.627 4.968 4.340 0.001 0.000 0.260 255 R C -0.030 176.182 176.300 -0.147 0.000 1.086 255 R CA -0.655 55.368 56.100 -0.128 0.000 0.978 255 R CB 0.510 30.713 30.300 -0.161 0.000 1.215 255 R HN 0.428 nan 8.270 nan 0.000 0.480 256 T N -3.335 111.151 114.554 -0.113 0.000 2.927 256 T HA 0.293 4.644 4.350 0.001 0.000 0.281 256 T C 0.764 175.372 174.700 -0.154 0.000 0.998 256 T CA -0.699 61.355 62.100 -0.077 0.000 1.019 256 T CB 0.965 69.849 68.868 0.026 0.000 1.061 256 T HN 0.586 nan 8.240 nan 0.000 0.518 257 W N 0.718 122.023 121.300 0.008 0.000 2.363 257 W HA 0.084 4.746 4.660 0.003 0.000 0.296 257 W C 2.836 179.350 176.519 -0.007 0.000 1.212 257 W CA 0.985 58.325 57.345 -0.009 0.000 1.260 257 W CB -0.682 28.761 29.460 -0.028 0.000 1.131 257 W HN 0.938 nan 8.180 nan 0.000 0.530 258 A N 0.571 123.507 122.820 0.192 0.000 1.917 258 A HA -0.288 4.033 4.320 0.001 0.000 0.219 258 A C 1.743 179.364 177.584 0.061 0.000 1.182 258 A CA 2.093 54.195 52.037 0.108 0.000 0.633 258 A CB -0.847 18.200 19.000 0.078 0.000 0.819 258 A HN 0.420 nan 8.150 nan 0.000 0.448 259 E N -0.238 119.977 120.200 0.025 0.000 2.153 259 E HA -0.122 4.228 4.350 0.001 0.000 0.194 259 E C 1.848 178.439 176.600 -0.015 0.000 0.988 259 E CA 0.944 57.339 56.400 -0.009 0.000 0.811 259 E CB -0.255 29.422 29.700 -0.038 0.000 0.746 259 E HN 0.631 nan 8.360 nan 0.000 0.466 260 L N 0.997 122.210 121.223 -0.016 0.000 2.201 260 L HA -0.155 4.186 4.340 0.001 0.000 0.212 260 L C 1.693 178.592 176.870 0.049 0.000 1.105 260 L CA 0.786 55.625 54.840 -0.002 0.000 0.775 260 L CB -0.336 41.721 42.059 -0.004 0.000 0.913 260 L HN 0.097 nan 8.230 nan 0.000 0.440 261 D N -0.214 120.228 120.400 0.071 0.000 2.312 261 D HA -0.086 4.555 4.640 0.001 0.000 0.211 261 D C 0.462 176.780 176.300 0.031 0.000 0.964 261 D CA 0.702 54.738 54.000 0.059 0.000 0.877 261 D CB -0.021 40.818 40.800 0.065 0.000 0.924 261 D HN 0.188 nan 8.370 nan 0.000 0.515 262 D N 0.413 120.825 120.400 0.019 0.000 2.339 262 D HA 0.037 4.677 4.640 0.001 0.000 0.256 262 D C -1.398 174.902 176.300 0.001 0.000 1.214 262 D CA -1.814 52.190 54.000 0.007 0.000 0.877 262 D CB 1.539 42.339 40.800 -0.001 0.000 1.111 262 D HN -0.021 nan 8.370 nan 0.000 0.478 263 P HA -0.083 nan 4.420 nan 0.000 0.225 263 P C 0.272 177.566 177.300 -0.009 0.000 1.148 263 P CA 0.459 63.558 63.100 -0.002 0.000 0.779 263 P CB 0.168 31.868 31.700 -0.001 0.000 0.780 264 A N 0.022 122.835 122.820 -0.012 0.000 2.840 264 A HA 0.226 4.547 4.320 0.001 0.000 0.269 264 A C 0.395 177.964 177.584 -0.024 0.000 1.439 264 A CA -0.449 51.577 52.037 -0.018 0.000 1.083 264 A CB -1.422 17.567 19.000 -0.018 0.000 1.019 264 A HN 0.154 nan 8.150 nan 0.000 0.607 265 L N 1.514 122.722 121.223 -0.025 0.000 2.360 265 L HA 0.513 4.854 4.340 0.001 0.000 0.276 265 L C 0.453 177.300 176.870 -0.039 0.000 1.121 265 L CA 0.204 55.024 54.840 -0.034 0.000 0.845 265 L CB 0.337 42.374 42.059 -0.036 0.000 1.143 265 L HN 0.617 nan 8.230 nan 0.000 0.452 266 R N 3.048 123.520 120.500 -0.046 0.000 2.855 266 R HA 0.572 4.913 4.340 0.001 0.000 0.266 266 R C -1.212 175.054 176.300 -0.057 0.000 1.034 266 R CA -1.097 54.972 56.100 -0.052 0.000 0.944 266 R CB 0.844 31.110 30.300 -0.057 0.000 1.219 266 R HN 0.452 nan 8.270 nan 0.000 0.474 267 Q N 1.344 121.109 119.800 -0.059 0.000 2.314 267 Q HA 0.275 4.616 4.340 0.001 0.000 0.258 267 Q C -0.276 175.685 176.000 -0.064 0.000 0.954 267 Q CA -0.056 55.713 55.803 -0.057 0.000 0.890 267 Q CB 1.113 29.822 28.738 -0.049 0.000 1.210 267 Q HN 0.444 nan 8.270 nan 0.000 0.410 268 L N 0.836 122.023 121.223 -0.060 0.000 2.357 268 L HA 0.363 4.704 4.340 0.001 0.000 0.273 268 L C 0.636 177.463 176.870 -0.072 0.000 1.080 268 L CA -0.543 54.258 54.840 -0.065 0.000 0.803 268 L CB 1.190 43.218 42.059 -0.052 0.000 1.174 268 L HN 0.481 nan 8.230 nan 0.000 0.443 269 S N -0.503 115.141 115.700 -0.094 0.000 2.669 269 S HA 0.119 4.589 4.470 0.001 0.000 0.270 269 S C 0.770 175.287 174.600 -0.137 0.000 1.225 269 S CA -0.536 57.600 58.200 -0.108 0.000 0.991 269 S CB 0.773 63.890 63.200 -0.139 0.000 0.987 269 S HN 0.614 nan 8.310 nan 0.000 0.552 270 Y N 1.297 121.420 120.300 -0.294 0.000 2.207 270 Y HA -0.202 4.351 4.550 0.005 0.000 0.287 270 Y C 1.884 177.731 175.900 -0.089 0.000 1.156 270 Y CA 1.804 59.666 58.100 -0.396 0.000 1.182 270 Y CB -0.671 37.287 38.460 -0.836 0.000 0.979 270 Y HN 0.672 nan 8.280 nan 0.000 0.521 271 D N 0.459 120.353 120.400 -0.843 0.000 2.224 271 D HA -0.170 4.471 4.640 0.001 0.000 0.205 271 D C 1.380 177.545 176.300 -0.226 0.000 0.965 271 D CA 1.323 54.991 54.000 -0.554 0.000 0.852 271 D CB -0.514 39.873 40.800 -0.688 0.000 0.947 271 D HN 0.689 nan 8.370 nan 0.000 0.494 272 E N 0.624 120.712 120.200 -0.186 0.000 2.072 272 E HA -0.076 4.274 4.350 0.001 0.000 0.191 272 E C 2.454 179.039 176.600 -0.026 0.000 0.985 272 E CA 0.642 56.985 56.400 -0.094 0.000 0.801 272 E CB 0.074 29.722 29.700 -0.087 0.000 0.750 272 E HN 0.112 nan 8.360 nan 0.000 0.452 273 V N 1.933 121.858 119.914 0.019 0.000 2.332 273 V HA -0.275 3.846 4.120 0.001 0.000 0.248 273 V C 2.352 178.522 176.094 0.126 0.000 1.055 273 V CA 1.501 63.873 62.300 0.119 0.000 1.038 273 V CB -0.514 31.452 31.823 0.239 0.000 0.651 273 V HN 0.273 nan 8.190 nan 0.000 0.450 274 L N 0.501 121.788 121.223 0.106 0.000 2.012 274 L HA -0.212 4.129 4.340 0.001 0.000 0.210 274 L C 2.850 179.730 176.870 0.016 0.000 1.073 274 L CA 2.318 57.193 54.840 0.058 0.000 0.748 274 L CB -1.242 40.849 42.059 0.052 0.000 0.891 274 L HN 0.609 nan 8.230 nan 0.000 0.431 275 T N -2.724 111.829 114.554 -0.002 0.000 2.821 275 T HA -0.174 4.177 4.350 0.001 0.000 0.267 275 T C 1.964 176.667 174.700 0.005 0.000 1.046 275 T CA 0.772 62.867 62.100 -0.008 0.000 1.139 275 T CB -0.282 68.572 68.868 -0.023 0.000 0.871 275 T HN 0.232 nan 8.240 nan 0.000 0.454 276 R N 0.807 121.318 120.500 0.018 0.000 2.080 276 R HA 0.043 4.383 4.340 0.001 0.000 0.236 276 R C 2.563 178.887 176.300 0.041 0.000 1.137 276 R CA 1.886 58.004 56.100 0.030 0.000 0.943 276 R CB -0.797 29.528 30.300 0.041 0.000 0.846 276 R HN 0.404 nan 8.270 nan 0.000 0.431 277 I N 0.709 121.313 120.570 0.056 0.000 2.145 277 I HA -0.367 3.804 4.170 0.001 0.000 0.244 277 I C 2.588 178.709 176.117 0.007 0.000 1.075 277 I CA 1.616 62.937 61.300 0.034 0.000 1.332 277 I CB -0.479 37.522 38.000 0.002 0.000 1.033 277 I HN 0.283 nan 8.210 nan 0.000 0.410 278 A N 0.101 122.921 122.820 0.000 0.000 1.978 278 A HA -0.234 4.087 4.320 0.001 0.000 0.220 278 A C 2.416 180.000 177.584 0.000 0.000 1.170 278 A CA 1.733 53.766 52.037 -0.006 0.000 0.636 278 A CB -0.547 18.448 19.000 -0.009 0.000 0.810 278 A HN 0.369 nan 8.150 nan 0.000 0.448 279 R N -0.569 119.936 120.500 0.007 0.000 2.052 279 R HA -0.055 4.286 4.340 0.001 0.000 0.224 279 R C 0.489 176.798 176.300 0.016 0.000 1.149 279 R CA 1.554 57.660 56.100 0.010 0.000 0.962 279 R CB 0.005 30.312 30.300 0.011 0.000 0.856 279 R HN 0.515 nan 8.270 nan 0.000 0.433 280 D N -1.008 119.408 120.400 0.026 0.000 2.433 280 D HA 0.187 4.828 4.640 0.001 0.000 0.211 280 D C 0.952 177.276 176.300 0.039 0.000 1.114 280 D CA 0.641 54.662 54.000 0.034 0.000 0.837 280 D CB 0.869 41.695 40.800 0.043 0.000 0.984 280 D HN 0.437 nan 8.370 nan 0.000 0.505 281 G N 2.075 110.893 108.800 0.030 0.000 2.582 281 G HA2 -0.298 3.663 3.960 0.001 0.000 0.288 281 G HA3 -0.298 3.663 3.960 0.001 0.000 0.288 281 G C -0.396 174.542 174.900 0.063 0.000 1.247 281 G CA 0.160 45.274 45.100 0.024 0.000 0.972 281 G HN 0.336 nan 8.290 nan 0.000 0.557 282 D N 0.859 121.299 120.400 0.068 0.000 2.359 282 D HA 0.511 5.152 4.640 0.001 0.000 0.230 282 D C 1.792 178.158 176.300 0.110 0.000 1.118 282 D CA -0.360 53.723 54.000 0.138 0.000 0.844 282 D CB 0.542 41.421 40.800 0.132 0.000 1.059 282 D HN 0.375 nan 8.370 nan 0.000 0.493 283 L N 3.087 124.376 121.223 0.110 0.000 2.265 283 L HA -0.070 4.270 4.340 0.001 0.000 0.215 283 L C 1.794 178.664 176.870 0.001 0.000 1.117 283 L CA 0.681 55.570 54.840 0.082 0.000 0.782 283 L CB -0.093 42.010 42.059 0.074 0.000 0.914 283 L HN 0.482 nan 8.230 nan 0.000 0.441 284 L N -0.527 120.638 121.223 -0.098 0.000 2.629 284 L HA 0.007 4.348 4.340 0.001 0.000 0.230 284 L C 2.036 178.772 176.870 -0.223 0.000 1.151 284 L CA -0.002 54.594 54.840 -0.407 0.000 0.924 284 L CB -0.205 41.502 42.059 -0.587 0.000 1.137 284 L HN 0.285 nan 8.230 nan 0.000 0.457 285 E N 1.122 121.292 120.200 -0.050 0.000 2.097 285 E HA -0.251 4.099 4.350 0.001 0.000 0.196 285 E C 1.903 178.490 176.600 -0.021 0.000 1.000 285 E CA 1.411 57.821 56.400 0.017 0.000 0.804 285 E CB 0.181 29.900 29.700 0.032 0.000 0.740 285 E HN 0.456 nan 8.360 nan 0.000 0.454 286 R N -0.108 120.345 120.500 -0.079 0.000 2.316 286 R HA -0.068 4.273 4.340 0.001 0.000 0.202 286 R C 2.209 178.466 176.300 -0.072 0.000 1.029 286 R CA 0.140 56.241 56.100 0.002 0.000 1.018 286 R CB -0.067 30.369 30.300 0.228 0.000 0.888 286 R HN 0.184 nan 8.270 nan 0.000 0.471 287 L N 0.710 121.759 121.223 -0.289 0.000 2.109 287 L HA -0.060 4.281 4.340 0.001 0.000 0.207 287 L C 0.492 177.361 176.870 -0.002 0.000 1.086 287 L CA 1.956 56.663 54.840 -0.221 0.000 0.760 287 L CB 0.244 42.030 42.059 -0.456 0.000 0.910 287 L HN 0.008 nan 8.230 nan 0.000 0.437 288 D N -1.062 119.371 120.400 0.055 0.000 2.819 288 D HA 0.277 4.918 4.640 0.001 0.000 0.326 288 D C 1.415 177.717 176.300 0.005 0.000 1.408 288 D CA 0.605 54.636 54.000 0.050 0.000 0.811 288 D CB 0.906 41.754 40.800 0.081 0.000 1.148 288 D HN 0.308 nan 8.370 nan 0.000 0.457 289 A N 1.228 124.058 122.820 0.017 0.000 2.186 289 A HA -0.180 4.140 4.320 0.001 0.000 0.219 289 A C 1.480 179.069 177.584 0.007 0.000 1.159 289 A CA 1.251 53.294 52.037 0.010 0.000 0.680 289 A CB -0.073 18.945 19.000 0.029 0.000 0.787 289 A HN 0.206 nan 8.150 nan 0.000 0.467 290 D N -0.869 119.539 120.400 0.014 0.000 2.402 290 D HA 0.410 5.051 4.640 0.001 0.000 0.216 290 D C 0.589 176.894 176.300 0.009 0.000 1.128 290 D CA 0.392 54.402 54.000 0.016 0.000 0.833 290 D CB -0.611 40.208 40.800 0.031 0.000 0.971 290 D HN 0.316 nan 8.370 nan 0.000 0.503 291 A N 1.725 124.538 122.820 -0.011 0.000 2.475 291 A HA 0.457 4.778 4.320 0.001 0.000 0.239 291 A C -1.769 175.808 177.584 -0.012 0.000 1.087 291 A CA -0.537 51.488 52.037 -0.020 0.000 0.779 291 A CB -0.355 18.606 19.000 -0.065 0.000 1.036 291 A HN 0.225 nan 8.150 nan 0.000 0.506 292 P HA 0.000 nan 4.420 nan 0.000 0.216 292 P CA 0.000 63.103 63.100 0.005 0.000 0.800 292 P CB 0.000 31.718 31.700 0.030 0.000 0.726