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 3g3e_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DIKVYADRFT PLTTTDVAAG DATA SEQUENCE LWQPYLSDPN NPQEADWSQQ TFDYLLSHVH SPNAENLGLF LISGYNLFHE DATA SEQUENCE AIPDPSWKDT VLGFRKLTPR ELDMFPDYGY GWFHTSLILE GKNYLQWLTE DATA SEQUENCE RLTERGVKFF QRKVESFEEV AREGADVIVN CTGVWAGALQ RDPLLQPGRG DATA SEQUENCE QIMKVDAPWM KHFILTHDPE RGIYNSPYII PGTQTVTLGG IFQLGNWSEL DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KNARIIGERT GFRPVRPQIR LEREQLRTGP DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEAAKLF GRILEEKKLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.623 32.600 0.037 0.000 1.302 2 R N 2.945 123.463 120.500 0.029 0.000 2.215 2 R HA 0.650 4.990 4.340 -0.000 0.000 0.336 2 R C -1.385 174.924 176.300 0.015 0.000 0.996 2 R CA -0.749 55.361 56.100 0.017 0.000 0.847 2 R CB 1.542 31.841 30.300 -0.002 0.000 1.127 2 R HN 0.475 nan 8.270 nan 0.000 0.465 3 V N 3.943 123.867 119.914 0.016 0.000 2.459 3 V HA 0.320 4.440 4.120 -0.000 0.000 0.295 3 V C -0.051 175.987 176.094 -0.093 0.000 1.029 3 V CA -0.830 61.472 62.300 0.003 0.000 0.874 3 V CB 2.150 33.997 31.823 0.040 0.000 0.985 3 V HN 0.428 nan 8.190 nan 0.000 0.438 4 V N 5.679 125.515 119.914 -0.129 0.000 2.378 4 V HA 0.382 4.502 4.120 -0.000 0.000 0.288 4 V C -0.166 175.824 176.094 -0.173 0.000 1.016 4 V CA -0.575 61.573 62.300 -0.253 0.000 0.840 4 V CB 1.956 33.562 31.823 -0.361 0.000 0.994 4 V HN 0.629 nan 8.190 nan 0.000 0.431 5 V N 6.867 126.673 119.914 -0.180 0.000 2.406 5 V HA 0.411 4.531 4.120 -0.000 0.000 0.272 5 V C 0.105 176.159 176.094 -0.067 0.000 1.043 5 V CA -0.272 61.966 62.300 -0.103 0.000 0.915 5 V CB 1.272 33.028 31.823 -0.112 0.000 0.988 5 V HN 0.659 nan 8.190 nan 0.000 0.466 6 I N 5.017 125.596 120.570 0.015 0.000 2.297 6 I HA 0.709 4.879 4.170 -0.000 0.000 0.291 6 I C 0.750 176.896 176.117 0.049 0.000 1.033 6 I CA 0.130 61.474 61.300 0.073 0.000 1.253 6 I CB 0.915 38.999 38.000 0.141 0.000 1.396 6 I HN 0.862 nan 8.210 nan 0.000 0.476 7 G N 4.331 113.127 108.800 -0.008 0.000 2.764 7 G HA2 0.228 4.188 3.960 -0.000 0.000 0.678 7 G HA3 0.228 4.188 3.960 -0.000 0.000 0.678 7 G C -0.492 174.355 174.900 -0.089 0.000 1.341 7 G CA -0.290 44.785 45.100 -0.041 0.000 0.836 7 G HN 0.822 nan 8.290 nan 0.000 0.632 8 A N 0.964 123.689 122.820 -0.160 0.000 2.610 8 A HA 0.792 5.112 4.320 -0.000 0.000 0.291 8 A C 1.329 178.897 177.584 -0.027 0.000 1.116 8 A CA 1.211 53.180 52.037 -0.113 0.000 0.963 8 A CB -0.043 18.778 19.000 -0.300 0.000 1.220 8 A HN 2.149 nan 8.150 nan 0.000 0.530 9 G N -1.091 107.705 108.800 -0.008 0.000 2.516 9 G HA2 0.322 4.282 3.960 -0.000 0.000 0.276 9 G HA3 0.322 4.282 3.960 -0.000 0.000 0.276 9 G C 1.185 176.097 174.900 0.020 0.000 1.390 9 G CA 0.415 45.533 45.100 0.029 0.000 1.050 9 G HN 0.490 nan 8.290 nan 0.000 0.519 10 V N -0.182 119.742 119.914 0.016 0.000 2.343 10 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 10 V C 2.677 178.784 176.094 0.023 0.000 1.051 10 V CA 1.508 63.813 62.300 0.008 0.000 1.036 10 V CB -0.531 31.296 31.823 0.006 0.000 0.654 10 V HN 0.508 nan 8.190 nan 0.000 0.451 11 I N 1.051 121.611 120.570 -0.018 0.000 2.142 11 I HA -0.093 4.077 4.170 -0.000 0.000 0.240 11 I C 2.716 178.839 176.117 0.010 0.000 1.078 11 I CA 1.804 63.080 61.300 -0.040 0.000 1.343 11 I CB -2.229 35.669 38.000 -0.170 0.000 1.046 11 I HN 0.396 nan 8.210 nan 0.000 0.405 12 G N 1.365 110.173 108.800 0.012 0.000 2.511 12 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.216 12 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.216 12 G C 1.795 176.694 174.900 -0.001 0.000 1.218 12 G CA 0.543 45.645 45.100 0.003 0.000 0.788 12 G HN 0.308 nan 8.290 nan 0.000 0.560 13 L N 0.423 121.655 121.223 0.014 0.000 2.079 13 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 13 L C 3.181 180.078 176.870 0.044 0.000 1.081 13 L CA 1.191 56.048 54.840 0.029 0.000 0.752 13 L CB -0.526 41.560 42.059 0.045 0.000 0.896 13 L HN 0.242 nan 8.230 nan 0.000 0.433 14 S N -0.592 115.159 115.700 0.084 0.000 2.351 14 S HA -0.194 4.276 4.470 -0.000 0.000 0.220 14 S C 2.002 176.660 174.600 0.097 0.000 1.035 14 S CA 2.043 60.368 58.200 0.209 0.000 1.031 14 S CB -0.194 63.209 63.200 0.339 0.000 0.928 14 S HN 0.440 nan 8.310 nan 0.000 0.433 15 T N 2.348 116.911 114.554 0.015 0.000 2.665 15 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 15 T C 2.007 176.666 174.700 -0.068 0.000 1.035 15 T CA 1.406 63.467 62.100 -0.065 0.000 1.151 15 T CB -0.668 68.166 68.868 -0.056 0.000 0.862 15 T HN 0.466 nan 8.240 nan 0.000 0.438 16 A N 1.278 124.072 122.820 -0.044 0.000 1.865 16 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 16 A C 2.274 179.852 177.584 -0.011 0.000 1.191 16 A CA 1.648 53.651 52.037 -0.058 0.000 0.623 16 A CB -0.944 18.015 19.000 -0.069 0.000 0.826 16 A HN 0.407 nan 8.150 nan 0.000 0.444 17 L N -0.506 120.735 121.223 0.030 0.000 1.994 17 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 17 L C 2.572 179.504 176.870 0.103 0.000 1.071 17 L CA 2.248 57.135 54.840 0.079 0.000 0.745 17 L CB -1.068 41.074 42.059 0.138 0.000 0.892 17 L HN 0.483 nan 8.230 nan 0.000 0.431 18 C N -0.492 118.832 119.300 0.040 0.000 2.413 18 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 18 C C 2.762 177.720 174.990 -0.053 0.000 1.265 18 C CA 1.061 60.036 59.018 -0.071 0.000 1.752 18 C CB -0.920 26.638 27.740 -0.304 0.000 1.998 18 C HN 0.612 nan 8.230 nan 0.000 0.489 19 I N -0.942 119.587 120.570 -0.069 0.000 2.353 19 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 19 I C 2.670 178.782 176.117 -0.010 0.000 1.119 19 I CA 1.331 62.566 61.300 -0.108 0.000 1.417 19 I CB -0.707 37.041 38.000 -0.419 0.000 1.078 19 I HN 0.517 nan 8.210 nan 0.000 0.421 20 H N 1.437 120.478 119.070 -0.048 0.000 2.326 20 H HA -0.142 4.414 4.556 -0.000 0.000 0.301 20 H C 1.939 177.340 175.328 0.122 0.000 1.081 20 H CA 1.734 57.799 56.048 0.028 0.000 1.334 20 H CB 0.163 29.921 29.762 -0.006 0.000 1.385 20 H HN 0.351 nan 8.280 nan 0.000 0.504 21 E N -0.042 120.305 120.200 0.244 0.000 2.070 21 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 21 E C 2.394 179.040 176.600 0.076 0.000 1.004 21 E CA 1.655 58.194 56.400 0.232 0.000 0.805 21 E CB 0.018 29.825 29.700 0.177 0.000 0.744 21 E HN 0.273 nan 8.360 nan 0.000 0.451 22 R N -0.873 119.552 120.500 -0.124 0.000 2.246 22 R HA -0.028 4.312 4.340 -0.000 0.000 0.199 22 R C 0.700 176.540 176.300 -0.766 0.000 0.984 22 R CA 1.035 56.861 56.100 -0.457 0.000 1.015 22 R CB 0.201 30.139 30.300 -0.603 0.000 0.930 22 R HN 0.174 nan 8.270 nan 0.000 0.475 23 Y N -1.760 118.502 120.300 -0.063 0.000 2.448 23 Y HA 0.162 4.712 4.550 -0.000 0.000 0.257 23 Y C 1.375 177.202 175.900 -0.122 0.000 1.089 23 Y CA 0.013 58.086 58.100 -0.045 0.000 1.245 23 Y CB -0.053 38.471 38.460 0.107 0.000 1.282 23 Y HN 0.325 nan 8.280 nan 0.000 0.529 24 H N -0.879 118.105 119.070 -0.145 0.000 2.456 24 H HA -0.107 4.449 4.556 -0.000 0.000 0.296 24 H C 1.936 177.209 175.328 -0.093 0.000 1.079 24 H CA 1.633 57.530 56.048 -0.251 0.000 1.322 24 H CB -0.389 28.962 29.762 -0.685 0.000 1.388 24 H HN 0.124 nan 8.280 nan 0.000 0.538 25 S N 0.207 115.457 115.700 -0.749 0.000 2.527 25 S HA -0.009 4.461 4.470 -0.000 0.000 0.222 25 S C 1.648 176.144 174.600 -0.173 0.000 0.985 25 S CA 0.314 58.221 58.200 -0.489 0.000 0.921 25 S CB -0.119 62.767 63.200 -0.524 0.000 0.772 25 S HN 0.507 nan 8.310 nan 0.000 0.529 26 V N -2.233 117.622 119.914 -0.098 0.000 3.477 26 V HA 0.552 4.672 4.120 -0.000 0.000 0.297 26 V C 0.016 176.138 176.094 0.047 0.000 1.433 26 V CA -0.437 61.863 62.300 0.000 0.000 1.052 26 V CB -0.285 31.564 31.823 0.043 0.000 0.895 26 V HN 0.365 nan 8.190 nan 0.000 0.438 27 L N 1.202 122.458 121.223 0.055 0.000 2.322 27 L HA 0.483 4.823 4.340 -0.000 0.000 0.281 27 L C 1.190 178.088 176.870 0.048 0.000 1.014 27 L CA -0.531 54.347 54.840 0.064 0.000 0.815 27 L CB 2.278 44.403 42.059 0.110 0.000 1.247 27 L HN 0.171 nan 8.230 nan 0.000 0.421 28 Q N 3.466 123.286 119.800 0.034 0.000 1.803 28 Q HA -0.141 4.199 4.340 -0.000 0.000 0.292 28 Q C -1.782 174.243 176.000 0.042 0.000 1.038 28 Q CA 1.376 57.197 55.803 0.030 0.000 0.889 28 Q CB -1.403 27.347 28.738 0.020 0.000 0.979 28 Q HN 0.444 nan 8.270 nan 0.000 0.415 29 P HA 0.268 nan 4.420 nan 0.000 0.305 29 P C -1.599 175.741 177.300 0.067 0.000 1.378 29 P CA -0.540 62.594 63.100 0.057 0.000 0.926 29 P CB 1.304 33.033 31.700 0.050 0.000 1.051 30 L N 3.324 124.597 121.223 0.083 0.000 2.287 30 L HA 0.412 4.752 4.340 -0.000 0.000 0.280 30 L C -0.516 176.414 176.870 0.099 0.000 1.055 30 L CA -0.096 54.802 54.840 0.097 0.000 0.863 30 L CB -0.096 42.018 42.059 0.092 0.000 1.245 30 L HN 0.228 nan 8.230 nan 0.000 0.432 31 D N 5.775 126.224 120.400 0.082 0.000 2.396 31 D HA 0.305 4.945 4.640 -0.000 0.000 0.225 31 D C -0.619 175.713 176.300 0.054 0.000 1.121 31 D CA -0.035 54.009 54.000 0.072 0.000 0.853 31 D CB 0.491 41.324 40.800 0.055 0.000 1.043 31 D HN 0.495 nan 8.370 nan 0.000 0.500 32 I N 3.564 124.170 120.570 0.061 0.000 2.378 32 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 32 I C 0.195 176.312 176.117 -0.000 0.000 0.992 32 I CA -0.792 60.515 61.300 0.011 0.000 1.154 32 I CB 1.515 39.525 38.000 0.016 0.000 1.315 32 I HN 0.024 nan 8.210 nan 0.000 0.448 33 K N 5.265 125.627 120.400 -0.063 0.000 2.371 33 K HA 0.693 5.013 4.320 -0.000 0.000 0.251 33 K C -1.293 175.205 176.600 -0.169 0.000 0.934 33 K CA -0.838 55.433 56.287 -0.026 0.000 0.798 33 K CB 3.151 35.664 32.500 0.022 0.000 1.204 33 K HN 0.226 nan 8.250 nan 0.000 0.427 34 V N 3.290 123.123 119.914 -0.135 0.000 2.370 34 V HA 0.290 4.410 4.120 -0.000 0.000 0.283 34 V C -1.132 175.129 176.094 0.280 0.000 1.023 34 V CA -0.786 61.407 62.300 -0.179 0.000 0.857 34 V CB 0.421 31.860 31.823 -0.640 0.000 0.985 34 V HN 0.561 nan 8.190 nan 0.000 0.443 35 Y N 3.106 123.448 120.300 0.069 0.000 2.331 35 Y HA 0.819 5.369 4.550 -0.000 0.000 0.338 35 Y C 0.361 176.262 175.900 0.002 0.000 0.976 35 Y CA -1.498 56.676 58.100 0.123 0.000 1.137 35 Y CB 1.769 40.273 38.460 0.073 0.000 1.172 35 Y HN 0.731 nan 8.280 nan 0.000 0.478 36 A N 2.446 125.338 122.820 0.121 0.000 2.547 36 A HA 0.358 4.678 4.320 -0.000 0.000 0.297 36 A C 0.430 177.906 177.584 -0.179 0.000 1.056 36 A CA -0.483 51.414 52.037 -0.233 0.000 0.688 36 A CB 1.190 19.734 19.000 -0.760 0.000 1.282 36 A HN 0.714 nan 8.150 nan 0.000 0.400 37 D N 1.150 121.437 120.400 -0.188 0.000 2.271 37 D HA -0.005 4.635 4.640 -0.000 0.000 0.206 37 D C 0.077 176.311 176.300 -0.110 0.000 0.967 37 D CA 0.621 54.551 54.000 -0.118 0.000 0.867 37 D CB 0.353 41.063 40.800 -0.148 0.000 0.960 37 D HN 0.504 nan 8.370 nan 0.000 0.509 38 R N -0.190 120.173 120.500 -0.228 0.000 2.621 38 R HA 0.464 4.804 4.340 -0.000 0.000 0.292 38 R C -1.118 175.016 176.300 -0.277 0.000 0.969 38 R CA -0.644 55.376 56.100 -0.134 0.000 0.887 38 R CB 1.623 31.847 30.300 -0.127 0.000 1.180 38 R HN -0.039 nan 8.270 nan 0.000 0.450 39 F N -0.336 119.630 119.950 0.027 0.000 2.557 39 F HA 0.281 4.808 4.527 -0.000 0.000 0.336 39 F C 1.718 177.540 175.800 0.037 0.000 1.058 39 F CA -0.341 57.690 58.000 0.052 0.000 0.988 39 F CB 1.290 40.323 39.000 0.055 0.000 1.275 39 F HN 0.567 nan 8.300 nan 0.000 0.488 40 T N 1.041 115.740 114.554 0.241 0.000 1.696 40 T HA -0.289 4.060 4.350 -0.000 0.000 0.110 40 T C -1.114 173.647 174.700 0.102 0.000 1.926 40 T CA 2.265 64.447 62.100 0.137 0.000 0.857 40 T CB -2.111 66.823 68.868 0.108 0.000 0.808 40 T HN 0.484 nan 8.240 nan 0.000 0.389 41 P HA -0.097 nan 4.420 nan 0.000 0.219 41 P C 1.146 178.483 177.300 0.063 0.000 1.149 41 P CA 1.393 64.531 63.100 0.064 0.000 0.835 41 P CB -0.414 31.318 31.700 0.052 0.000 0.778 42 L N -1.951 119.315 121.223 0.071 0.000 2.741 42 L HA 0.201 4.541 4.340 -0.000 0.000 0.237 42 L C 1.013 177.923 176.870 0.067 0.000 1.178 42 L CA -0.213 54.664 54.840 0.062 0.000 0.973 42 L CB -0.730 41.361 42.059 0.053 0.000 1.255 42 L HN 0.012 nan 8.230 nan 0.000 0.498 43 T N -5.186 109.414 114.554 0.077 0.000 2.934 43 T HA 0.205 4.555 4.350 -0.000 0.000 0.283 43 T C 1.186 175.956 174.700 0.117 0.000 1.005 43 T CA -0.360 61.804 62.100 0.105 0.000 1.041 43 T CB 1.812 70.729 68.868 0.082 0.000 1.042 43 T HN -0.022 nan 8.240 nan 0.000 0.505 44 T N 1.562 116.217 114.554 0.169 0.000 2.778 44 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 44 T C 2.013 176.744 174.700 0.052 0.000 1.050 44 T CA 2.053 64.213 62.100 0.100 0.000 1.137 44 T CB -0.773 68.156 68.868 0.102 0.000 0.860 44 T HN 0.818 nan 8.240 nan 0.000 0.468 45 T N 1.911 116.504 114.554 0.066 0.000 2.833 45 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 45 T C 1.492 176.222 174.700 0.050 0.000 1.054 45 T CA 0.961 63.090 62.100 0.049 0.000 1.135 45 T CB -0.258 68.644 68.868 0.056 0.000 0.869 45 T HN 0.480 nan 8.240 nan 0.000 0.466 46 D N 0.616 121.050 120.400 0.057 0.000 2.363 46 D HA 0.047 4.687 4.640 -0.000 0.000 0.220 46 D C 1.579 177.904 176.300 0.041 0.000 0.994 46 D CA 0.384 54.417 54.000 0.055 0.000 0.890 46 D CB 0.358 41.193 40.800 0.059 0.000 0.906 46 D HN 0.272 nan 8.370 nan 0.000 0.530 47 V N 0.944 120.875 119.914 0.028 0.000 3.471 47 V HA 0.107 4.227 4.120 -0.000 0.000 0.258 47 V C 1.106 177.210 176.094 0.016 0.000 1.192 47 V CA 0.090 62.399 62.300 0.015 0.000 1.116 47 V CB 0.144 31.959 31.823 -0.014 0.000 0.792 47 V HN 0.075 nan 8.190 nan 0.000 0.459 48 A N 0.133 122.959 122.820 0.010 0.000 2.425 48 A HA 0.589 4.909 4.320 -0.000 0.000 0.249 48 A C 1.573 179.161 177.584 0.008 0.000 1.084 48 A CA 0.558 52.593 52.037 -0.003 0.000 0.781 48 A CB 0.614 19.605 19.000 -0.015 0.000 1.019 48 A HN 0.427 nan 8.150 nan 0.000 0.490 49 A N 1.616 124.434 122.820 -0.003 0.000 1.897 49 A HA 0.390 4.710 4.320 -0.000 0.000 0.215 49 A C 1.813 179.377 177.584 -0.033 0.000 1.181 49 A CA 1.685 53.724 52.037 0.004 0.000 0.620 49 A CB -0.752 18.247 19.000 -0.001 0.000 0.821 49 A HN 2.634 nan 8.150 nan 0.000 0.443 50 G N -2.387 106.373 108.800 -0.066 0.000 2.143 50 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.175 50 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.175 50 G C -0.065 174.764 174.900 -0.119 0.000 1.004 50 G CA 0.052 45.101 45.100 -0.084 0.000 0.671 50 G HN 0.848 nan 8.290 nan 0.000 0.512 51 L N 0.797 121.934 121.223 -0.143 0.000 2.410 51 L HA 0.627 4.967 4.340 -0.000 0.000 0.273 51 L C 0.518 177.334 176.870 -0.089 0.000 1.144 51 L CA -1.235 53.498 54.840 -0.178 0.000 0.863 51 L CB 0.271 42.144 42.059 -0.311 0.000 1.140 51 L HN 0.237 nan 8.230 nan 0.000 0.463 52 W N 7.332 128.518 121.300 -0.190 0.000 2.546 52 W HA 0.415 5.075 4.660 -0.000 0.000 0.323 52 W C -0.304 176.098 176.519 -0.195 0.000 1.272 52 W CA -0.107 57.173 57.345 -0.109 0.000 1.404 52 W CB 0.085 29.543 29.460 -0.002 0.000 1.411 52 W HN 0.647 nan 8.180 nan 0.000 0.480 53 Q N 7.594 126.978 119.800 -0.693 0.000 2.476 53 Q HA 0.243 4.583 4.340 -0.000 0.000 0.236 53 Q C -2.588 172.915 176.000 -0.828 0.000 0.844 53 Q CA -1.501 53.757 55.803 -0.909 0.000 0.972 53 Q CB 1.701 30.185 28.738 -0.424 0.000 1.498 53 Q HN 0.162 nan 8.270 nan 0.000 0.454 54 P HA 0.096 nan 4.420 nan 0.000 0.275 54 P C -0.854 176.414 177.300 -0.054 0.000 1.266 54 P CA -0.255 62.478 63.100 -0.612 0.000 0.793 54 P CB 0.352 31.672 31.700 -0.633 0.000 1.074 55 Y N -0.328 119.842 120.300 -0.216 0.000 2.709 55 Y HA -0.063 4.487 4.550 -0.000 0.000 0.348 55 Y C 1.999 178.028 175.900 0.216 0.000 1.267 55 Y CA 0.016 58.094 58.100 -0.036 0.000 1.486 55 Y CB -0.766 37.625 38.460 -0.115 0.000 1.356 55 Y HN 0.233 nan 8.280 nan 0.000 0.639 56 L N 0.758 122.193 121.223 0.354 0.000 2.056 56 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 56 L C 0.995 177.930 176.870 0.109 0.000 1.078 56 L CA 1.312 56.336 54.840 0.307 0.000 0.749 56 L CB -0.540 41.664 42.059 0.242 0.000 0.901 56 L HN 0.548 nan 8.230 nan 0.000 0.433 57 S N -1.566 114.194 115.700 0.101 0.000 2.593 57 S HA 0.299 4.769 4.470 -0.000 0.000 0.297 57 S C -0.634 173.984 174.600 0.029 0.000 1.112 57 S CA -1.102 57.114 58.200 0.026 0.000 1.043 57 S CB 1.522 64.731 63.200 0.015 0.000 1.054 57 S HN 0.000 nan 8.310 nan 0.000 0.516 58 D N 3.761 124.150 120.400 -0.019 0.000 2.426 58 D HA 0.229 4.868 4.640 -0.000 0.000 0.261 58 D C -1.122 175.167 176.300 -0.019 0.000 1.245 58 D CA -0.536 53.444 54.000 -0.033 0.000 0.917 58 D CB -0.175 40.593 40.800 -0.053 0.000 1.123 58 D HN 0.459 nan 8.370 nan 0.000 0.508 59 P HA 0.101 nan 4.420 nan 0.000 0.312 59 P C 0.701 177.982 177.300 -0.032 0.000 1.307 59 P CA -0.504 62.581 63.100 -0.025 0.000 0.738 59 P CB 1.099 32.746 31.700 -0.090 0.000 1.422 60 N N -0.912 117.773 118.700 -0.026 0.000 2.148 60 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 60 N C 0.595 176.071 175.510 -0.057 0.000 1.031 60 N CA 0.972 54.007 53.050 -0.025 0.000 0.848 60 N CB -0.593 37.891 38.487 -0.004 0.000 1.005 60 N HN 0.379 nan 8.380 nan 0.000 0.427 61 N N 1.732 120.383 118.700 -0.083 0.000 2.426 61 N HA 0.170 4.909 4.740 -0.000 0.000 0.257 61 N C -2.104 173.291 175.510 -0.192 0.000 1.002 61 N CA -1.915 51.051 53.050 -0.139 0.000 0.942 61 N CB 1.634 40.027 38.487 -0.157 0.000 1.112 61 N HN 0.046 nan 8.380 nan 0.000 0.499 62 P HA -0.005 nan 4.420 nan 0.000 0.249 62 P C 0.666 177.797 177.300 -0.283 0.000 1.229 62 P CA 0.462 63.449 63.100 -0.189 0.000 0.788 62 P CB 0.496 32.115 31.700 -0.135 0.000 1.072 63 Q N 0.631 120.175 119.800 -0.427 0.000 2.297 63 Q HA -0.094 4.245 4.340 -0.000 0.000 0.204 63 Q C 1.851 177.207 176.000 -1.074 0.000 0.962 63 Q CA 0.981 56.340 55.803 -0.742 0.000 0.879 63 Q CB -0.095 28.118 28.738 -0.876 0.000 0.947 63 Q HN 0.287 nan 8.270 nan 0.000 0.462 64 E N -0.370 119.424 120.200 -0.678 0.000 2.152 64 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 64 E C 1.816 178.330 176.600 -0.143 0.000 0.983 64 E CA 0.701 56.901 56.400 -0.334 0.000 0.818 64 E CB 0.007 29.616 29.700 -0.150 0.000 0.758 64 E HN 0.434 nan 8.360 nan 0.000 0.467 65 A N 1.713 124.429 122.820 -0.173 0.000 1.933 65 A HA -0.207 4.112 4.320 -0.000 0.000 0.218 65 A C 1.653 179.243 177.584 0.011 0.000 1.175 65 A CA 1.607 53.612 52.037 -0.053 0.000 0.628 65 A CB -0.226 18.741 19.000 -0.056 0.000 0.814 65 A HN 0.084 nan 8.150 nan 0.000 0.444 66 D N -1.122 119.224 120.400 -0.089 0.000 2.123 66 D HA -0.128 4.511 4.640 -0.000 0.000 0.200 66 D C 1.733 178.137 176.300 0.173 0.000 0.976 66 D CA 0.811 54.806 54.000 -0.007 0.000 0.831 66 D CB -0.328 40.409 40.800 -0.105 0.000 0.974 66 D HN 0.653 nan 8.370 nan 0.000 0.469 67 W N 1.548 122.896 121.300 0.081 0.000 2.363 67 W HA -0.019 4.641 4.660 -0.000 0.000 0.296 67 W C 2.529 179.156 176.519 0.179 0.000 1.212 67 W CA 0.373 57.780 57.345 0.102 0.000 1.260 67 W CB -1.322 28.185 29.460 0.079 0.000 1.131 67 W HN -0.066 nan 8.180 nan 0.000 0.530 68 S N -0.365 115.579 115.700 0.407 0.000 2.383 68 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 68 S C 1.788 176.782 174.600 0.656 0.000 1.026 68 S CA 1.406 59.876 58.200 0.449 0.000 0.981 68 S CB -0.366 62.951 63.200 0.194 0.000 0.818 68 S HN 0.359 nan 8.310 nan 0.000 0.472 69 Q N 0.849 120.918 119.800 0.449 0.000 2.137 69 Q HA -0.078 4.262 4.340 -0.000 0.000 0.198 69 Q C 2.027 178.209 176.000 0.304 0.000 0.960 69 Q CA 0.921 56.932 55.803 0.346 0.000 0.847 69 Q CB -0.102 28.759 28.738 0.204 0.000 0.915 69 Q HN 0.581 nan 8.270 nan 0.000 0.448 70 Q N -0.478 119.508 119.800 0.311 0.000 2.135 70 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 70 Q C 1.932 178.153 176.000 0.369 0.000 0.981 70 Q CA 2.077 58.065 55.803 0.309 0.000 0.856 70 Q CB 0.029 28.947 28.738 0.299 0.000 0.902 70 Q HN 0.368 nan 8.270 nan 0.000 0.425 71 T N 0.363 115.153 114.554 0.393 0.000 2.770 71 T HA -0.119 4.231 4.350 -0.000 0.000 0.263 71 T C 1.341 176.157 174.700 0.194 0.000 1.039 71 T CA 0.875 63.188 62.100 0.355 0.000 1.142 71 T CB -0.420 68.653 68.868 0.342 0.000 0.868 71 T HN 0.238 nan 8.240 nan 0.000 0.435 72 F N 2.495 122.435 119.950 -0.017 0.000 2.065 72 F HA -0.217 4.309 4.527 -0.000 0.000 0.298 72 F C 2.015 177.661 175.800 -0.257 0.000 1.112 72 F CA 1.668 59.373 58.000 -0.491 0.000 1.212 72 F CB -0.249 38.162 39.000 -0.982 0.000 0.975 72 F HN 0.056 nan 8.300 nan 0.000 0.476 73 D N -1.153 119.337 120.400 0.150 0.000 2.144 73 D HA -0.230 4.409 4.640 -0.000 0.000 0.199 73 D C 1.911 178.239 176.300 0.047 0.000 0.984 73 D CA 1.450 55.523 54.000 0.122 0.000 0.834 73 D CB -0.752 40.148 40.800 0.166 0.000 0.955 73 D HN 0.455 nan 8.370 nan 0.000 0.465 74 Y N 1.273 121.538 120.300 -0.060 0.000 2.181 74 Y HA -0.115 4.435 4.550 -0.000 0.000 0.288 74 Y C 2.042 177.773 175.900 -0.281 0.000 1.146 74 Y CA 1.271 59.275 58.100 -0.160 0.000 1.164 74 Y CB -0.429 37.845 38.460 -0.310 0.000 0.982 74 Y HN -0.084 nan 8.280 nan 0.000 0.515 75 L N -0.415 120.493 121.223 -0.526 0.000 2.109 75 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 75 L C 2.578 179.132 176.870 -0.526 0.000 1.086 75 L CA 0.887 55.324 54.840 -0.672 0.000 0.760 75 L CB -0.556 41.163 42.059 -0.567 0.000 0.910 75 L HN 0.312 nan 8.230 nan 0.000 0.437 76 L N -0.035 120.881 121.223 -0.513 0.000 2.131 76 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 76 L C 2.641 179.365 176.870 -0.244 0.000 1.092 76 L CA 1.764 56.356 54.840 -0.414 0.000 0.759 76 L CB -0.154 41.683 42.059 -0.370 0.000 0.903 76 L HN 0.437 nan 8.230 nan 0.000 0.435 77 S N -2.673 112.923 115.700 -0.173 0.000 2.561 77 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 77 S C 1.324 175.836 174.600 -0.147 0.000 0.977 77 S CA 0.231 58.371 58.200 -0.099 0.000 0.926 77 S CB -0.369 62.828 63.200 -0.005 0.000 0.769 77 S HN 0.598 nan 8.310 nan 0.000 0.533 78 H N -0.727 118.139 119.070 -0.339 0.000 2.923 78 H HA 0.352 4.908 4.556 -0.000 0.000 0.268 78 H C 1.295 176.475 175.328 -0.246 0.000 1.148 78 H CA -0.013 55.850 56.048 -0.309 0.000 1.146 78 H CB 0.726 30.213 29.762 -0.458 0.000 1.607 78 H HN 0.274 nan 8.280 nan 0.000 0.566 79 V N 0.380 120.223 119.914 -0.117 0.000 2.515 79 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 79 V C 1.316 177.476 176.094 0.108 0.000 1.058 79 V CA 1.867 64.126 62.300 -0.069 0.000 1.064 79 V CB -0.377 31.372 31.823 -0.124 0.000 0.675 79 V HN 0.577 nan 8.190 nan 0.000 0.461 80 H N -1.072 117.936 119.070 -0.103 0.000 2.486 80 H HA 0.252 4.808 4.556 -0.000 0.000 0.284 80 H C 0.667 175.942 175.328 -0.087 0.000 1.103 80 H CA 0.046 56.047 56.048 -0.078 0.000 1.089 80 H CB 0.375 30.098 29.762 -0.064 0.000 1.603 80 H HN 0.493 nan 8.280 nan 0.000 0.557 81 S N 0.975 116.671 115.700 -0.007 0.000 2.508 81 S HA 0.272 4.742 4.470 -0.000 0.000 0.284 81 S C -2.733 171.837 174.600 -0.050 0.000 1.192 81 S CA -1.776 56.391 58.200 -0.055 0.000 1.070 81 S CB 1.837 64.968 63.200 -0.114 0.000 1.004 81 S HN 0.009 nan 8.310 nan 0.000 0.493 82 P HA 0.396 nan 4.420 nan 0.000 0.256 82 P C -0.547 176.743 177.300 -0.016 0.000 1.688 82 P CA 0.134 63.215 63.100 -0.031 0.000 1.162 82 P CB -0.484 31.203 31.700 -0.022 0.000 1.870 83 N N 0.197 118.874 118.700 -0.038 0.000 2.408 83 N HA -0.012 4.728 4.740 -0.000 0.000 0.332 83 N C 1.371 176.794 175.510 -0.144 0.000 0.852 83 N CA 0.423 53.439 53.050 -0.056 0.000 0.870 83 N CB -0.721 37.728 38.487 -0.062 0.000 2.360 83 N HN 0.132 nan 8.380 nan 0.000 1.062 84 A N 1.465 124.211 122.820 -0.123 0.000 1.902 84 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 84 A C 1.783 179.312 177.584 -0.092 0.000 1.181 84 A CA 2.149 54.103 52.037 -0.139 0.000 0.623 84 A CB -0.618 18.334 19.000 -0.079 0.000 0.818 84 A HN 0.610 nan 8.150 nan 0.000 0.443 85 E N -0.204 119.970 120.200 -0.043 0.000 2.347 85 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 85 E C 1.339 177.942 176.600 0.006 0.000 1.008 85 E CA 1.255 57.650 56.400 -0.007 0.000 0.852 85 E CB -0.411 29.282 29.700 -0.011 0.000 0.783 85 E HN 0.581 nan 8.360 nan 0.000 0.505 86 N N 0.966 119.663 118.700 -0.005 0.000 2.270 86 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 86 N C 1.711 177.250 175.510 0.048 0.000 1.016 86 N CA 1.328 54.413 53.050 0.058 0.000 0.870 86 N CB -0.107 38.461 38.487 0.135 0.000 0.979 86 N HN 0.399 nan 8.380 nan 0.000 0.431 87 L N -4.208 116.937 121.223 -0.130 0.000 2.592 87 L HA 0.503 4.843 4.340 -0.000 0.000 0.227 87 L C 0.975 177.829 176.870 -0.027 0.000 1.127 87 L CA 0.220 54.976 54.840 -0.140 0.000 0.884 87 L CB -0.340 41.404 42.059 -0.525 0.000 1.065 87 L HN 0.057 nan 8.230 nan 0.000 0.457 88 G N 1.412 110.211 108.800 -0.002 0.000 2.182 88 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.248 88 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.248 88 G C -0.386 174.539 174.900 0.042 0.000 1.042 88 G CA 0.361 45.502 45.100 0.067 0.000 0.775 88 G HN 0.318 nan 8.290 nan 0.000 0.501 89 L N 1.357 122.562 121.223 -0.029 0.000 2.265 89 L HA 0.900 5.240 4.340 -0.000 0.000 0.289 89 L C -0.124 176.759 176.870 0.021 0.000 1.033 89 L CA -1.653 53.098 54.840 -0.149 0.000 0.814 89 L CB 0.344 42.242 42.059 -0.268 0.000 1.203 89 L HN 0.499 nan 8.230 nan 0.000 0.423 90 F N 3.388 123.270 119.950 -0.112 0.000 2.685 90 F HA 0.687 5.214 4.527 -0.000 0.000 0.315 90 F C -1.734 174.031 175.800 -0.058 0.000 1.126 90 F CA -1.407 56.551 58.000 -0.069 0.000 0.950 90 F CB 0.941 39.916 39.000 -0.040 0.000 1.360 90 F HN 0.288 nan 8.300 nan 0.000 0.469 91 L N 2.498 123.842 121.223 0.201 0.000 2.307 91 L HA 0.710 5.050 4.340 -0.000 0.000 0.282 91 L C -0.940 176.063 176.870 0.222 0.000 1.051 91 L CA -0.577 54.325 54.840 0.103 0.000 0.804 91 L CB 1.434 43.553 42.059 0.101 0.000 1.197 91 L HN 0.744 nan 8.230 nan 0.000 0.431 92 I N 2.358 123.031 120.570 0.172 0.000 2.644 92 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 92 I C -0.813 175.439 176.117 0.226 0.000 1.180 92 I CA 0.082 61.526 61.300 0.239 0.000 1.040 92 I CB 1.963 40.150 38.000 0.311 0.000 1.255 92 I HN 0.557 nan 8.210 nan 0.000 0.422 93 S N 3.816 119.558 115.700 0.069 0.000 2.690 93 S HA 1.010 5.479 4.470 -0.000 0.000 0.291 93 S C -0.053 174.047 174.600 -0.833 0.000 1.138 93 S CA -0.122 57.897 58.200 -0.303 0.000 1.013 93 S CB 1.813 64.958 63.200 -0.092 0.000 1.053 93 S HN 0.999 nan 8.310 nan 0.000 0.539 94 G N 0.097 107.734 108.800 -1.939 0.000 2.321 94 G HA2 0.455 4.415 3.960 -0.000 0.000 0.296 94 G HA3 0.455 4.415 3.960 -0.000 0.000 0.296 94 G C -2.506 171.203 174.900 -1.984 0.000 1.287 94 G CA -0.752 43.018 45.100 -2.217 0.000 0.846 94 G HN 0.484 nan 8.290 nan 0.000 0.508 95 Y N 0.365 120.148 120.300 -0.862 0.000 2.393 95 Y HA 0.602 5.152 4.550 -0.000 0.000 0.341 95 Y C 0.349 176.175 175.900 -0.123 0.000 0.988 95 Y CA -1.066 56.823 58.100 -0.351 0.000 1.078 95 Y CB 2.113 40.361 38.460 -0.353 0.000 1.203 95 Y HN 0.285 nan 8.280 nan 0.000 0.453 96 N N 3.767 122.555 118.700 0.147 0.000 2.417 96 N HA 0.492 5.232 4.740 -0.000 0.000 0.274 96 N C -1.563 173.717 175.510 -0.384 0.000 0.987 96 N CA -0.416 52.639 53.050 0.010 0.000 0.912 96 N CB 1.654 40.334 38.487 0.323 0.000 1.177 96 N HN 0.547 nan 8.380 nan 0.000 0.490 97 L N 3.079 123.901 121.223 -0.668 0.000 2.341 97 L HA 0.615 4.955 4.340 -0.000 0.000 0.278 97 L C -0.834 175.519 176.870 -0.862 0.000 1.005 97 L CA -0.720 53.682 54.840 -0.730 0.000 0.818 97 L CB 0.894 42.338 42.059 -1.025 0.000 1.259 97 L HN 0.316 nan 8.230 nan 0.000 0.418 98 F N 0.064 119.956 119.950 -0.097 0.000 2.611 98 F HA 0.431 4.958 4.527 -0.000 0.000 0.324 98 F C 1.276 177.144 175.800 0.113 0.000 1.061 98 F CA -0.791 57.232 58.000 0.039 0.000 0.954 98 F CB 1.129 40.124 39.000 -0.009 0.000 1.301 98 F HN 0.391 nan 8.300 nan 0.000 0.482 99 H N -0.038 119.279 119.070 0.411 0.000 2.482 99 H HA 0.081 4.637 4.556 -0.000 0.000 0.286 99 H C -0.168 175.252 175.328 0.154 0.000 1.017 99 H CA 1.151 57.327 56.048 0.213 0.000 1.322 99 H CB 0.467 30.283 29.762 0.090 0.000 1.426 99 H HN 0.725 nan 8.280 nan 0.000 0.546 100 E N -0.637 119.698 120.200 0.226 0.000 2.460 100 E HA 0.642 4.992 4.350 -0.000 0.000 0.277 100 E C -1.065 175.401 176.600 -0.224 0.000 1.010 100 E CA -1.136 55.289 56.400 0.041 0.000 0.838 100 E CB 1.365 31.064 29.700 -0.001 0.000 1.448 100 E HN 0.005 nan 8.360 nan 0.000 0.462 101 A N 0.810 123.317 122.820 -0.521 0.000 2.425 101 A HA 0.540 4.860 4.320 -0.000 0.000 0.242 101 A C -0.181 176.996 177.584 -0.678 0.000 1.077 101 A CA -0.123 51.227 52.037 -1.144 0.000 0.781 101 A CB 0.167 18.643 19.000 -0.873 0.000 1.020 101 A HN 0.561 nan 8.150 nan 0.000 0.494 102 I N 0.643 120.792 120.570 -0.701 0.000 3.004 102 I HA 0.387 4.557 4.170 -0.000 0.000 0.305 102 I C -2.609 173.416 176.117 -0.154 0.000 1.312 102 I CA -2.112 58.947 61.300 -0.402 0.000 0.992 102 I CB 2.451 40.072 38.000 -0.633 0.000 1.282 102 I HN 0.481 nan 8.210 nan 0.000 0.449 103 P HA 0.224 nan 4.420 nan 0.000 0.275 103 P C -1.356 175.995 177.300 0.084 0.000 1.228 103 P CA -0.197 62.897 63.100 -0.010 0.000 0.786 103 P CB 0.346 32.007 31.700 -0.066 0.000 0.927 104 D N 2.970 123.375 120.400 0.008 0.000 2.506 104 D HA 0.020 4.660 4.640 -0.000 0.000 0.234 104 D C -1.849 174.101 176.300 -0.585 0.000 1.143 104 D CA -0.353 53.462 54.000 -0.308 0.000 0.871 104 D CB -0.440 40.140 40.800 -0.368 0.000 1.190 104 D HN 0.282 nan 8.370 nan 0.000 0.459 105 P HA 0.038 nan 4.420 nan 0.000 0.274 105 P C 0.518 177.204 177.300 -1.024 0.000 1.237 105 P CA -0.347 62.045 63.100 -1.180 0.000 0.793 105 P CB 0.744 31.080 31.700 -2.273 0.000 0.977 106 S N 0.861 116.146 115.700 -0.692 0.000 2.370 106 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 106 S C 1.549 175.919 174.600 -0.383 0.000 1.033 106 S CA 0.947 58.906 58.200 -0.402 0.000 1.011 106 S CB -1.374 61.718 63.200 -0.181 0.000 0.852 106 S HN 0.736 nan 8.310 nan 0.000 0.457 107 W N 3.463 124.609 121.300 -0.257 0.000 3.310 107 W HA 0.287 4.947 4.660 -0.000 0.000 0.259 107 W C 1.176 177.447 176.519 -0.414 0.000 1.324 107 W CA 0.161 57.372 57.345 -0.224 0.000 1.636 107 W CB -0.703 28.742 29.460 -0.024 0.000 1.104 107 W HN 0.522 nan 8.180 nan 0.000 0.722 108 K N 0.905 120.845 120.400 -0.766 0.000 2.211 108 K HA -0.196 4.124 4.320 -0.000 0.000 0.204 108 K C 0.897 177.195 176.600 -0.504 0.000 1.047 108 K CA 1.980 57.601 56.287 -1.109 0.000 0.935 108 K CB -0.322 31.272 32.500 -1.510 0.000 0.728 108 K HN -0.089 nan 8.250 nan 0.000 0.452 109 D N 0.094 120.310 120.400 -0.307 0.000 2.379 109 D HA 0.024 4.664 4.640 -0.000 0.000 0.208 109 D C 1.055 177.254 176.300 -0.169 0.000 1.065 109 D CA 0.507 54.399 54.000 -0.180 0.000 0.848 109 D CB 0.579 41.293 40.800 -0.143 0.000 0.949 109 D HN 0.246 nan 8.370 nan 0.000 0.509 110 T N 0.799 115.231 114.554 -0.204 0.000 2.809 110 T HA -0.014 4.336 4.350 -0.000 0.000 0.260 110 T C 1.445 175.709 174.700 -0.727 0.000 1.039 110 T CA 0.485 62.366 62.100 -0.366 0.000 1.141 110 T CB 0.133 68.815 68.868 -0.309 0.000 0.869 110 T HN 0.058 nan 8.240 nan 0.000 0.437 111 V N 0.502 120.055 119.914 -0.601 0.000 3.441 111 V HA 0.369 4.489 4.120 -0.000 0.000 0.300 111 V C 0.063 176.084 176.094 -0.122 0.000 1.091 111 V CA -1.132 60.858 62.300 -0.518 0.000 1.099 111 V CB -0.020 31.745 31.823 -0.096 0.000 1.138 111 V HN 0.021 nan 8.190 nan 0.000 0.471 112 L N 2.467 123.749 121.223 0.099 0.000 2.264 112 L HA 0.701 5.041 4.340 -0.000 0.000 0.289 112 L C 1.110 178.115 176.870 0.225 0.000 1.044 112 L CA 1.043 55.977 54.840 0.157 0.000 0.807 112 L CB -0.078 42.090 42.059 0.182 0.000 1.192 112 L HN 1.249 nan 8.230 nan 0.000 0.425 113 G N 3.209 112.118 108.800 0.183 0.000 2.246 113 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.273 113 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.273 113 G C 0.171 175.222 174.900 0.251 0.000 1.055 113 G CA -0.007 45.210 45.100 0.194 0.000 0.851 113 G HN 0.491 nan 8.290 nan 0.000 0.500 114 F N 1.391 121.401 119.950 0.099 0.000 2.607 114 F HA 0.524 5.051 4.527 -0.000 0.000 0.374 114 F C 1.037 176.871 175.800 0.057 0.000 1.104 114 F CA 0.551 58.595 58.000 0.073 0.000 1.296 114 F CB 0.486 39.420 39.000 -0.110 0.000 1.085 114 F HN 0.668 nan 8.300 nan 0.000 0.584 115 R N 2.856 122.965 120.500 -0.652 0.000 2.728 115 R HA 0.545 4.885 4.340 -0.000 0.000 0.274 115 R C -1.757 174.254 176.300 -0.482 0.000 1.030 115 R CA -1.472 54.352 56.100 -0.460 0.000 0.876 115 R CB 0.585 30.810 30.300 -0.126 0.000 1.259 115 R HN 0.248 nan 8.270 nan 0.000 0.468 116 K N 1.045 121.319 120.400 -0.211 0.000 2.270 116 K HA 0.331 4.651 4.320 -0.000 0.000 0.276 116 K C -0.337 176.229 176.600 -0.058 0.000 1.023 116 K CA -0.406 55.836 56.287 -0.075 0.000 0.955 116 K CB 0.552 33.036 32.500 -0.027 0.000 0.975 116 K HN 0.473 nan 8.250 nan 0.000 0.471 117 L N 2.593 123.782 121.223 -0.057 0.000 2.453 117 L HA 0.069 4.409 4.340 -0.000 0.000 0.272 117 L C 0.921 177.788 176.870 -0.006 0.000 1.182 117 L CA -0.119 54.730 54.840 0.016 0.000 0.858 117 L CB 0.285 42.385 42.059 0.068 0.000 1.120 117 L HN 0.783 nan 8.230 nan 0.000 0.474 118 T N 0.025 114.586 114.554 0.012 0.000 2.828 118 T HA 0.213 4.563 4.350 -0.000 0.000 0.290 118 T C -1.851 172.867 174.700 0.030 0.000 1.019 118 T CA -1.642 60.464 62.100 0.010 0.000 1.031 118 T CB 1.161 70.022 68.868 -0.010 0.000 1.001 118 T HN 0.343 nan 8.240 nan 0.000 0.531 119 P HA 0.005 nan 4.420 nan 0.000 0.217 119 P C 1.549 178.863 177.300 0.023 0.000 1.150 119 P CA 0.993 64.113 63.100 0.035 0.000 0.832 119 P CB 0.060 31.777 31.700 0.028 0.000 0.787 120 R N -0.309 120.195 120.500 0.007 0.000 2.148 120 R HA -0.076 4.264 4.340 -0.000 0.000 0.227 120 R C 2.127 178.413 176.300 -0.023 0.000 1.103 120 R CA 1.080 57.172 56.100 -0.013 0.000 0.983 120 R CB -0.403 29.885 30.300 -0.020 0.000 0.874 120 R HN 0.357 nan 8.270 nan 0.000 0.451 121 E N 0.625 120.831 120.200 0.011 0.000 2.072 121 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 121 E C 1.809 178.445 176.600 0.060 0.000 0.982 121 E CA 0.756 57.180 56.400 0.040 0.000 0.803 121 E CB 0.051 29.844 29.700 0.154 0.000 0.755 121 E HN 0.247 nan 8.360 nan 0.000 0.453 122 L N 1.292 122.579 121.223 0.106 0.000 2.362 122 L HA -0.130 4.210 4.340 -0.000 0.000 0.219 122 L C 1.347 178.269 176.870 0.086 0.000 1.134 122 L CA 0.458 55.399 54.840 0.168 0.000 0.807 122 L CB -0.115 42.029 42.059 0.140 0.000 0.927 122 L HN 0.056 nan 8.230 nan 0.000 0.447 123 D N -0.193 120.204 120.400 -0.004 0.000 2.348 123 D HA -0.100 4.540 4.640 -0.000 0.000 0.216 123 D C 2.147 178.363 176.300 -0.140 0.000 0.970 123 D CA 0.971 54.945 54.000 -0.044 0.000 0.889 123 D CB 0.117 40.890 40.800 -0.044 0.000 0.912 123 D HN 0.391 nan 8.370 nan 0.000 0.524 124 M N -0.717 118.697 119.600 -0.311 0.000 2.506 124 M HA 0.020 4.500 4.480 -0.000 0.000 0.260 124 M C -0.103 175.726 176.300 -0.784 0.000 1.104 124 M CA 0.680 55.593 55.300 -0.645 0.000 1.112 124 M CB 0.253 32.224 32.600 -1.048 0.000 1.401 124 M HN -0.148 nan 8.290 nan 0.000 0.473 125 F N -0.617 119.307 119.950 -0.044 0.000 2.564 125 F HA 0.359 4.885 4.527 -0.000 0.000 0.361 125 F C -1.924 173.916 175.800 0.066 0.000 1.161 125 F CA -2.413 55.596 58.000 0.015 0.000 1.198 125 F CB -0.092 38.911 39.000 0.005 0.000 1.424 125 F HN -0.177 nan 8.300 nan 0.000 0.517 126 P HA -0.188 nan 4.420 nan 0.000 0.217 126 P C 0.937 178.283 177.300 0.077 0.000 1.151 126 P CA 1.552 64.702 63.100 0.083 0.000 0.849 126 P CB 0.331 32.056 31.700 0.040 0.000 0.787 127 D N -3.156 117.285 120.400 0.069 0.000 2.355 127 D HA 0.013 4.653 4.640 -0.000 0.000 0.218 127 D C 0.215 176.266 176.300 -0.415 0.000 1.004 127 D CA 0.653 54.562 54.000 -0.153 0.000 0.880 127 D CB -0.118 40.526 40.800 -0.260 0.000 0.911 127 D HN 0.259 nan 8.370 nan 0.000 0.528 128 Y N -1.325 118.994 120.300 0.031 0.000 2.509 128 Y HA 0.562 5.112 4.550 -0.000 0.000 0.341 128 Y C 1.412 177.346 175.900 0.057 0.000 1.038 128 Y CA -0.940 57.118 58.100 -0.069 0.000 1.089 128 Y CB 2.383 40.718 38.460 -0.209 0.000 1.241 128 Y HN -0.217 nan 8.280 nan 0.000 0.468 129 G N -0.137 108.801 108.800 0.230 0.000 3.104 129 G HA2 0.112 4.072 3.960 -0.000 0.000 0.237 129 G HA3 0.112 4.072 3.960 -0.000 0.000 0.237 129 G C -1.118 173.947 174.900 0.275 0.000 1.035 129 G CA 0.254 45.483 45.100 0.214 0.000 0.844 129 G HN 0.507 nan 8.290 nan 0.000 0.531 130 Y N -0.455 119.927 120.300 0.136 0.000 2.625 130 Y HA 0.616 5.165 4.550 -0.000 0.000 0.338 130 Y C 0.027 176.005 175.900 0.131 0.000 1.123 130 Y CA -0.077 58.091 58.100 0.114 0.000 1.046 130 Y CB 1.925 40.429 38.460 0.075 0.000 1.299 130 Y HN 0.372 nan 8.280 nan 0.000 0.464 131 G N 0.820 109.290 108.800 -0.548 0.000 2.315 131 G HA2 0.328 4.288 3.960 -0.000 0.000 0.294 131 G HA3 0.328 4.288 3.960 -0.000 0.000 0.294 131 G C -2.447 172.251 174.900 -0.337 0.000 1.300 131 G CA -0.955 43.960 45.100 -0.309 0.000 0.843 131 G HN 0.507 nan 8.290 nan 0.000 0.527 132 W N -1.080 120.257 121.300 0.063 0.000 2.929 132 W HA 0.819 5.479 4.660 -0.000 0.000 0.345 132 W C -1.242 175.296 176.519 0.033 0.000 1.151 132 W CA -1.602 55.719 57.345 -0.041 0.000 1.111 132 W CB 1.738 31.259 29.460 0.101 0.000 1.449 132 W HN 0.473 nan 8.180 nan 0.000 0.572 133 F N 2.703 122.677 119.950 0.040 0.000 2.569 133 F HA 0.498 5.025 4.527 -0.000 0.000 0.312 133 F C -0.221 175.578 175.800 -0.002 0.000 1.109 133 F CA -0.359 57.559 58.000 -0.136 0.000 0.919 133 F CB 1.122 39.967 39.000 -0.258 0.000 1.211 133 F HN 0.381 nan 8.300 nan 0.000 0.446 134 H N 1.146 119.988 119.070 -0.379 0.000 2.932 134 H HA 0.435 4.991 4.556 -0.000 0.000 0.307 134 H C -1.835 173.415 175.328 -0.130 0.000 1.391 134 H CA -1.022 55.028 56.048 0.003 0.000 1.130 134 H CB 1.294 31.257 29.762 0.336 0.000 1.836 134 H HN 0.411 nan 8.280 nan 0.000 0.522 135 T N 1.252 115.942 114.554 0.227 0.000 2.794 135 T HA 0.467 4.816 4.350 -0.000 0.000 0.280 135 T C 0.041 174.994 174.700 0.422 0.000 0.987 135 T CA -0.359 61.865 62.100 0.207 0.000 0.993 135 T CB 1.646 70.637 68.868 0.205 0.000 0.939 135 T HN 0.605 nan 8.240 nan 0.000 0.449 136 S N 2.078 118.010 115.700 0.387 0.000 3.081 136 S HA 0.842 5.312 4.470 -0.000 0.000 0.316 136 S C -1.571 173.124 174.600 0.159 0.000 1.089 136 S CA -0.734 57.724 58.200 0.429 0.000 0.897 136 S CB 0.667 64.154 63.200 0.479 0.000 1.358 136 S HN 0.560 nan 8.310 nan 0.000 0.678 137 L N 1.452 122.697 121.223 0.036 0.000 2.388 137 L HA 0.650 4.989 4.340 -0.000 0.000 0.264 137 L C -1.180 175.547 176.870 -0.240 0.000 0.998 137 L CA -0.572 54.137 54.840 -0.218 0.000 0.817 137 L CB 1.929 43.713 42.059 -0.458 0.000 1.338 137 L HN 0.543 nan 8.230 nan 0.000 0.414 138 I N 3.163 123.434 120.570 -0.498 0.000 2.436 138 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 138 I C -1.223 174.558 176.117 -0.560 0.000 1.010 138 I CA -0.673 60.280 61.300 -0.577 0.000 1.098 138 I CB 2.302 39.746 38.000 -0.927 0.000 1.266 138 I HN 0.284 nan 8.210 nan 0.000 0.434 139 L N 7.357 128.378 121.223 -0.338 0.000 2.318 139 L HA 0.391 4.731 4.340 -0.000 0.000 0.277 139 L C -0.351 176.418 176.870 -0.169 0.000 1.008 139 L CA -0.133 54.526 54.840 -0.301 0.000 0.846 139 L CB 1.071 42.907 42.059 -0.373 0.000 1.220 139 L HN 0.461 nan 8.230 nan 0.000 0.423 140 E N 3.469 123.621 120.200 -0.079 0.000 2.180 140 E HA 0.204 4.554 4.350 -0.000 0.000 0.283 140 E C 0.916 177.563 176.600 0.079 0.000 1.061 140 E CA 0.288 56.702 56.400 0.023 0.000 0.861 140 E CB 1.133 30.887 29.700 0.091 0.000 1.056 140 E HN 0.891 nan 8.360 nan 0.000 0.407 141 G N 3.875 112.721 108.800 0.078 0.000 2.469 141 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.219 141 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.219 141 G C 1.455 176.431 174.900 0.128 0.000 1.150 141 G CA 0.724 45.896 45.100 0.119 0.000 0.763 141 G HN 0.428 nan 8.290 nan 0.000 0.561 142 K N 0.055 120.515 120.400 0.099 0.000 2.103 142 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 142 K C 2.397 179.063 176.600 0.110 0.000 1.048 142 K CA 1.346 57.688 56.287 0.091 0.000 0.930 142 K CB -0.083 32.461 32.500 0.073 0.000 0.716 142 K HN 0.268 nan 8.250 nan 0.000 0.444 143 N N -0.602 118.177 118.700 0.131 0.000 2.197 143 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 143 N C 1.734 177.384 175.510 0.234 0.000 1.030 143 N CA 0.870 54.012 53.050 0.154 0.000 0.851 143 N CB -0.351 38.215 38.487 0.132 0.000 1.003 143 N HN 0.129 nan 8.380 nan 0.000 0.430 144 Y N 2.148 122.491 120.300 0.073 0.000 2.102 144 Y HA -0.198 4.352 4.550 -0.000 0.000 0.280 144 Y C 2.248 178.277 175.900 0.215 0.000 1.178 144 Y CA 1.173 59.336 58.100 0.104 0.000 1.146 144 Y CB -0.649 37.811 38.460 -0.001 0.000 0.968 144 Y HN -0.039 nan 8.280 nan 0.000 0.504 145 L N 0.410 121.692 121.223 0.099 0.000 2.046 145 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 145 L C 2.649 179.536 176.870 0.029 0.000 1.077 145 L CA 2.205 57.052 54.840 0.011 0.000 0.747 145 L CB -1.334 40.763 42.059 0.064 0.000 0.896 145 L HN 0.418 nan 8.230 nan 0.000 0.432 146 Q N -1.392 118.454 119.800 0.078 0.000 2.079 146 Q HA -0.243 4.097 4.340 -0.000 0.000 0.200 146 Q C 2.236 178.268 176.000 0.054 0.000 0.974 146 Q CA 1.738 57.570 55.803 0.049 0.000 0.840 146 Q CB -0.469 28.310 28.738 0.069 0.000 0.898 146 Q HN 0.651 nan 8.270 nan 0.000 0.430 147 W N 1.102 122.374 121.300 -0.046 0.000 2.333 147 W HA -0.243 4.417 4.660 -0.000 0.000 0.316 147 W C 1.297 177.762 176.519 -0.089 0.000 1.215 147 W CA 1.175 58.494 57.345 -0.042 0.000 1.278 147 W CB -0.565 28.905 29.460 0.016 0.000 1.154 147 W HN 0.240 nan 8.180 nan 0.000 0.486 148 L N 1.037 122.108 121.223 -0.254 0.000 2.042 148 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 148 L C 2.636 179.341 176.870 -0.274 0.000 1.076 148 L CA 2.165 56.774 54.840 -0.384 0.000 0.749 148 L CB -1.299 40.623 42.059 -0.229 0.000 0.893 148 L HN -0.048 nan 8.230 nan 0.000 0.432 149 T N -0.843 113.608 114.554 -0.171 0.000 2.720 149 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 149 T C 1.732 176.253 174.700 -0.298 0.000 1.037 149 T CA 1.488 63.465 62.100 -0.205 0.000 1.144 149 T CB -0.160 68.550 68.868 -0.263 0.000 0.864 149 T HN 0.397 nan 8.240 nan 0.000 0.444 150 E N 0.404 120.423 120.200 -0.302 0.000 2.047 150 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 150 E C 2.681 179.072 176.600 -0.348 0.000 0.987 150 E CA 0.659 56.880 56.400 -0.298 0.000 0.799 150 E CB 0.026 29.575 29.700 -0.252 0.000 0.752 150 E HN 0.149 nan 8.360 nan 0.000 0.449 151 R N 0.391 120.582 120.500 -0.513 0.000 2.083 151 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 151 R C 2.278 178.397 176.300 -0.302 0.000 1.137 151 R CA 0.895 56.706 56.100 -0.482 0.000 0.951 151 R CB -0.941 28.980 30.300 -0.631 0.000 0.851 151 R HN 0.178 nan 8.270 nan 0.000 0.434 152 L N 0.656 121.743 121.223 -0.226 0.000 2.046 152 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 152 L C 2.260 179.078 176.870 -0.085 0.000 1.077 152 L CA 1.839 56.615 54.840 -0.106 0.000 0.747 152 L CB -1.419 40.729 42.059 0.147 0.000 0.896 152 L HN 0.189 nan 8.230 nan 0.000 0.432 153 T N -0.899 113.585 114.554 -0.117 0.000 2.821 153 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 153 T C 1.684 176.305 174.700 -0.132 0.000 1.046 153 T CA 1.192 63.215 62.100 -0.127 0.000 1.139 153 T CB -0.096 68.640 68.868 -0.220 0.000 0.871 153 T HN 0.425 nan 8.240 nan 0.000 0.454 154 E N 0.685 120.786 120.200 -0.165 0.000 2.268 154 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 154 E C 1.931 178.435 176.600 -0.159 0.000 0.995 154 E CA 0.494 56.806 56.400 -0.146 0.000 0.836 154 E CB 0.086 29.694 29.700 -0.152 0.000 0.763 154 E HN 0.275 nan 8.360 nan 0.000 0.491 155 R N -0.232 120.125 120.500 -0.238 0.000 2.334 155 R HA 0.129 4.469 4.340 -0.000 0.000 0.220 155 R C 1.082 177.245 176.300 -0.229 0.000 0.917 155 R CA 0.671 56.547 56.100 -0.373 0.000 1.073 155 R CB 0.403 30.148 30.300 -0.925 0.000 1.056 155 R HN 0.252 nan 8.270 nan 0.000 0.506 156 G N 0.869 109.601 108.800 -0.114 0.000 2.143 156 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.249 156 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.249 156 G C 0.180 175.088 174.900 0.014 0.000 0.981 156 G CA 0.181 45.266 45.100 -0.024 0.000 0.665 156 G HN 0.180 nan 8.290 nan 0.000 0.528 157 V N 2.334 122.243 119.914 -0.008 0.000 2.439 157 V HA 0.264 4.383 4.120 -0.000 0.000 0.271 157 V C 0.822 177.025 176.094 0.182 0.000 1.040 157 V CA -0.109 62.224 62.300 0.056 0.000 1.002 157 V CB 1.051 32.884 31.823 0.016 0.000 1.000 157 V HN 0.252 nan 8.190 nan 0.000 0.477 158 K N 4.527 125.021 120.400 0.157 0.000 2.174 158 K HA 0.516 4.836 4.320 -0.000 0.000 0.275 158 K C -0.921 175.760 176.600 0.136 0.000 1.015 158 K CA -0.273 56.112 56.287 0.164 0.000 0.933 158 K CB 1.323 33.964 32.500 0.237 0.000 1.025 158 K HN 0.377 nan 8.250 nan 0.000 0.463 159 F N 1.822 121.569 119.950 -0.338 0.000 2.508 159 F HA 0.467 4.994 4.527 -0.000 0.000 0.325 159 F C -0.366 175.069 175.800 -0.608 0.000 1.090 159 F CA -0.785 57.094 58.000 -0.201 0.000 0.945 159 F CB 1.020 39.881 39.000 -0.231 0.000 1.156 159 F HN 0.300 nan 8.300 nan 0.000 0.463 160 F N 0.454 120.611 119.950 0.344 0.000 2.569 160 F HA 0.420 4.947 4.527 -0.000 0.000 0.312 160 F C -0.617 175.360 175.800 0.294 0.000 1.109 160 F CA -1.147 56.973 58.000 0.201 0.000 0.919 160 F CB 2.073 41.128 39.000 0.093 0.000 1.211 160 F HN 0.339 nan 8.300 nan 0.000 0.446 161 Q N 4.043 124.033 119.800 0.318 0.000 2.390 161 Q HA 0.691 5.031 4.340 -0.000 0.000 0.249 161 Q C -0.972 175.125 176.000 0.161 0.000 0.996 161 Q CA -0.420 55.614 55.803 0.385 0.000 0.899 161 Q CB 1.175 30.100 28.738 0.312 0.000 1.216 161 Q HN 0.748 nan 8.270 nan 0.000 0.465 162 R N 1.160 121.718 120.500 0.096 0.000 2.629 162 R HA 0.458 4.798 4.340 -0.000 0.000 0.266 162 R C -1.550 174.721 176.300 -0.047 0.000 1.051 162 R CA -1.169 54.913 56.100 -0.031 0.000 0.895 162 R CB 0.992 31.195 30.300 -0.161 0.000 1.246 162 R HN 0.464 nan 8.270 nan 0.000 0.459 163 K N 2.158 122.516 120.400 -0.069 0.000 2.262 163 K HA 0.259 4.579 4.320 -0.000 0.000 0.282 163 K C -0.802 175.753 176.600 -0.076 0.000 1.066 163 K CA -0.558 55.678 56.287 -0.085 0.000 0.901 163 K CB 1.449 33.887 32.500 -0.103 0.000 1.089 163 K HN 0.457 nan 8.250 nan 0.000 0.476 164 V N 5.289 125.169 119.914 -0.055 0.000 2.470 164 V HA 0.029 4.149 4.120 -0.000 0.000 0.276 164 V C 0.909 176.953 176.094 -0.082 0.000 1.040 164 V CA -0.136 62.141 62.300 -0.039 0.000 1.008 164 V CB 1.203 33.044 31.823 0.029 0.000 0.990 164 V HN 0.899 nan 8.190 nan 0.000 0.477 165 E N 2.506 122.660 120.200 -0.078 0.000 2.318 165 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 165 E C 0.709 177.237 176.600 -0.121 0.000 0.998 165 E CA 0.633 56.977 56.400 -0.093 0.000 0.859 165 E CB 0.621 30.280 29.700 -0.068 0.000 0.812 165 E HN 0.814 nan 8.360 nan 0.000 0.492 166 S N -1.359 114.272 115.700 -0.114 0.000 2.543 166 S HA 0.260 4.729 4.470 -0.000 0.000 0.274 166 S C 0.106 174.671 174.600 -0.059 0.000 1.149 166 S CA -0.723 57.394 58.200 -0.139 0.000 0.866 166 S CB -0.042 63.129 63.200 -0.049 0.000 1.111 166 S HN -0.141 nan 8.310 nan 0.000 0.457 167 F N 1.414 121.388 119.950 0.040 0.000 2.250 167 F HA 0.048 4.575 4.527 -0.000 0.000 0.301 167 F C 2.536 178.353 175.800 0.028 0.000 1.077 167 F CA 1.647 59.670 58.000 0.040 0.000 1.348 167 F CB -0.392 38.636 39.000 0.047 0.000 1.040 167 F HN 0.910 nan 8.300 nan 0.000 0.509 168 E N 0.867 121.181 120.200 0.191 0.000 2.072 168 E HA -0.253 4.097 4.350 -0.000 0.000 0.191 168 E C 2.215 178.863 176.600 0.080 0.000 0.985 168 E CA 1.359 57.827 56.400 0.113 0.000 0.801 168 E CB -0.212 29.534 29.700 0.077 0.000 0.750 168 E HN 0.643 nan 8.360 nan 0.000 0.452 169 E N 0.245 120.484 120.200 0.064 0.000 2.153 169 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 169 E C 2.022 178.664 176.600 0.070 0.000 0.988 169 E CA 1.498 57.926 56.400 0.047 0.000 0.811 169 E CB -0.066 29.648 29.700 0.023 0.000 0.746 169 E HN 0.173 nan 8.360 nan 0.000 0.466 170 V N 1.442 121.420 119.914 0.107 0.000 2.407 170 V HA -0.127 3.993 4.120 -0.000 0.000 0.245 170 V C 2.613 178.755 176.094 0.079 0.000 1.041 170 V CA 1.528 63.904 62.300 0.126 0.000 1.040 170 V CB -0.525 31.396 31.823 0.164 0.000 0.671 170 V HN 0.484 nan 8.190 nan 0.000 0.455 171 A N 0.162 123.028 122.820 0.077 0.000 1.877 171 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 171 A C 2.367 179.970 177.584 0.030 0.000 1.186 171 A CA 1.608 53.671 52.037 0.043 0.000 0.620 171 A CB -0.516 18.511 19.000 0.045 0.000 0.822 171 A HN 0.451 nan 8.150 nan 0.000 0.443 172 R N -0.274 120.247 120.500 0.036 0.000 2.159 172 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 172 R C 1.589 177.900 176.300 0.019 0.000 1.131 172 R CA 1.398 57.512 56.100 0.024 0.000 0.982 172 R CB -0.225 30.089 30.300 0.023 0.000 0.868 172 R HN 0.661 nan 8.270 nan 0.000 0.453 173 E N -0.789 119.427 120.200 0.027 0.000 2.482 173 E HA -0.001 4.349 4.350 -0.000 0.000 0.196 173 E C 0.626 177.234 176.600 0.013 0.000 1.047 173 E CA 0.439 56.852 56.400 0.022 0.000 0.869 173 E CB 0.469 30.195 29.700 0.043 0.000 0.836 173 E HN 0.536 nan 8.360 nan 0.000 0.520 174 G N 0.898 109.704 108.800 0.009 0.000 2.135 174 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.183 174 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.183 174 G C 0.160 175.055 174.900 -0.008 0.000 1.004 174 G CA -0.136 44.964 45.100 -0.000 0.000 0.677 174 G HN 0.381 nan 8.290 nan 0.000 0.512 175 A N -0.006 122.809 122.820 -0.010 0.000 2.440 175 A HA 0.593 4.913 4.320 -0.000 0.000 0.251 175 A C 1.092 178.661 177.584 -0.024 0.000 1.089 175 A CA 0.663 52.686 52.037 -0.024 0.000 0.779 175 A CB 0.404 19.384 19.000 -0.034 0.000 1.022 175 A HN 0.185 nan 8.150 nan 0.000 0.492 176 D N 0.637 121.020 120.400 -0.027 0.000 2.277 176 D HA 0.124 4.764 4.640 -0.000 0.000 0.209 176 D C -0.062 176.206 176.300 -0.053 0.000 0.970 176 D CA 1.229 55.205 54.000 -0.040 0.000 0.874 176 D CB 0.436 41.211 40.800 -0.042 0.000 0.982 176 D HN 0.254 nan 8.370 nan 0.000 0.504 177 V N 1.749 121.646 119.914 -0.028 0.000 2.686 177 V HA 0.359 4.479 4.120 -0.000 0.000 0.306 177 V C -0.374 175.703 176.094 -0.028 0.000 1.065 177 V CA -0.716 61.570 62.300 -0.024 0.000 0.894 177 V CB 2.796 34.654 31.823 0.057 0.000 1.004 177 V HN -0.092 nan 8.190 nan 0.000 0.424 178 I N 4.435 124.963 120.570 -0.071 0.000 2.339 178 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 178 I C -0.547 175.521 176.117 -0.082 0.000 0.994 178 I CA -0.841 60.419 61.300 -0.067 0.000 1.191 178 I CB 1.944 39.903 38.000 -0.068 0.000 1.343 178 I HN 0.290 nan 8.210 nan 0.000 0.458 179 V N 6.194 126.086 119.914 -0.037 0.000 2.350 179 V HA 0.197 4.317 4.120 -0.000 0.000 0.276 179 V C 0.304 176.427 176.094 0.048 0.000 1.028 179 V CA -0.640 61.647 62.300 -0.021 0.000 0.860 179 V CB 1.172 32.979 31.823 -0.027 0.000 0.990 179 V HN 0.737 nan 8.190 nan 0.000 0.453 180 N N 4.212 122.969 118.700 0.095 0.000 2.500 180 N HA 0.220 4.960 4.740 -0.000 0.000 0.236 180 N C -0.593 175.100 175.510 0.304 0.000 1.022 180 N CA -0.409 52.803 53.050 0.270 0.000 0.935 180 N CB 0.759 39.524 38.487 0.463 0.000 1.147 180 N HN 0.709 nan 8.380 nan 0.000 0.512 181 C N 2.805 122.238 119.300 0.221 0.000 2.814 181 C HA 0.179 4.639 4.460 -0.000 0.000 0.242 181 C C 1.595 176.695 174.990 0.183 0.000 1.704 181 C CA -0.552 58.586 59.018 0.200 0.000 1.608 181 C CB -1.248 26.555 27.740 0.106 0.000 2.939 181 C HN 0.750 nan 8.230 nan 0.000 0.512 182 T N -2.203 112.474 114.554 0.205 0.000 3.107 182 T HA 0.409 4.759 4.350 -0.000 0.000 0.249 182 T C 1.427 176.280 174.700 0.254 0.000 1.096 182 T CA 0.736 62.950 62.100 0.191 0.000 1.012 182 T CB 0.292 69.238 68.868 0.131 0.000 0.977 182 T HN 0.912 nan 8.240 nan 0.000 0.527 183 G N 1.565 110.490 108.800 0.209 0.000 2.596 183 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.295 183 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.295 183 G C 0.915 175.821 174.900 0.011 0.000 1.240 183 G CA 0.230 45.427 45.100 0.161 0.000 0.985 183 G HN 0.635 nan 8.290 nan 0.000 0.555 184 V N 0.794 120.563 119.914 -0.241 0.000 3.026 184 V HA 0.030 4.150 4.120 -0.000 0.000 0.265 184 V C 1.639 177.540 176.094 -0.321 0.000 1.121 184 V CA 2.366 64.391 62.300 -0.459 0.000 1.142 184 V CB -0.437 30.865 31.823 -0.869 0.000 0.730 184 V HN 0.560 nan 8.190 nan 0.000 0.503 185 W N -1.188 120.167 121.300 0.091 0.000 3.223 185 W HA 0.416 5.076 4.660 -0.000 0.000 0.389 185 W C 1.918 178.386 176.519 -0.085 0.000 1.118 185 W CA 0.246 57.620 57.345 0.050 0.000 1.902 185 W CB -0.382 29.097 29.460 0.031 0.000 1.094 185 W HN 0.384 nan 8.180 nan 0.000 0.666 186 A N 0.729 123.514 122.820 -0.058 0.000 1.969 186 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 186 A C 2.346 179.815 177.584 -0.192 0.000 1.169 186 A CA 1.955 53.821 52.037 -0.284 0.000 0.635 186 A CB -1.021 17.364 19.000 -1.025 0.000 0.810 186 A HN 0.252 nan 8.150 nan 0.000 0.445 187 G N -0.293 108.439 108.800 -0.113 0.000 2.450 187 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.220 187 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.220 187 G C 1.569 176.435 174.900 -0.056 0.000 1.130 187 G CA 1.175 46.245 45.100 -0.051 0.000 0.760 187 G HN 0.835 nan 8.290 nan 0.000 0.557 188 A N -0.220 122.565 122.820 -0.058 0.000 2.216 188 A HA 0.285 4.605 4.320 -0.000 0.000 0.214 188 A C 2.180 179.680 177.584 -0.141 0.000 1.160 188 A CA 0.818 52.804 52.037 -0.085 0.000 0.725 188 A CB -0.156 18.804 19.000 -0.068 0.000 0.784 188 A HN 0.405 nan 8.150 nan 0.000 0.472 189 L N -2.480 118.627 121.223 -0.193 0.000 2.537 189 L HA 0.235 4.575 4.340 -0.000 0.000 0.224 189 L C 0.858 177.592 176.870 -0.226 0.000 1.065 189 L CA 0.252 54.850 54.840 -0.403 0.000 0.860 189 L CB 0.422 42.000 42.059 -0.802 0.000 1.086 189 L HN 0.534 nan 8.230 nan 0.000 0.482 190 Q N 0.922 120.703 119.800 -0.033 0.000 2.418 190 Q HA 0.187 4.527 4.340 -0.000 0.000 0.240 190 Q C -0.819 175.214 176.000 0.055 0.000 0.859 190 Q CA -0.622 55.242 55.803 0.101 0.000 0.916 190 Q CB 1.569 30.491 28.738 0.306 0.000 1.448 190 Q HN 0.234 nan 8.270 nan 0.000 0.439 191 R N 2.118 122.641 120.500 0.039 0.000 2.538 191 R HA 0.137 4.477 4.340 -0.000 0.000 0.282 191 R C -0.970 175.360 176.300 0.050 0.000 1.009 191 R CA 0.454 56.572 56.100 0.029 0.000 1.063 191 R CB 0.551 30.864 30.300 0.022 0.000 0.945 191 R HN 0.393 nan 8.270 nan 0.000 0.414 192 D N 4.580 125.012 120.400 0.054 0.000 2.330 192 D HA 0.208 4.848 4.640 -0.000 0.000 0.249 192 D C -1.885 174.465 176.300 0.083 0.000 1.306 192 D CA -2.181 51.870 54.000 0.084 0.000 0.956 192 D CB 1.760 42.644 40.800 0.140 0.000 1.261 192 D HN 0.465 nan 8.370 nan 0.000 0.544 193 P HA -0.007 nan 4.420 nan 0.000 0.226 193 P C 1.421 178.766 177.300 0.075 0.000 1.153 193 P CA 0.281 63.422 63.100 0.067 0.000 0.777 193 P CB 0.602 32.334 31.700 0.053 0.000 0.794 194 L N -1.527 119.746 121.223 0.083 0.000 2.554 194 L HA 0.085 4.425 4.340 -0.000 0.000 0.226 194 L C 1.132 178.063 176.870 0.103 0.000 1.137 194 L CA -0.163 54.728 54.840 0.085 0.000 0.863 194 L CB -0.246 41.858 42.059 0.077 0.000 0.985 194 L HN 0.012 nan 8.230 nan 0.000 0.451 195 L N 1.462 122.755 121.223 0.118 0.000 2.289 195 L HA 0.344 4.684 4.340 -0.000 0.000 0.285 195 L C -0.265 176.648 176.870 0.072 0.000 1.049 195 L CA 0.169 55.081 54.840 0.120 0.000 0.804 195 L CB 0.943 43.100 42.059 0.164 0.000 1.195 195 L HN 0.125 nan 8.230 nan 0.000 0.428 196 Q N 5.078 124.887 119.800 0.016 0.000 2.418 196 Q HA 0.587 4.927 4.340 -0.000 0.000 0.282 196 Q C -3.057 172.785 176.000 -0.263 0.000 1.044 196 Q CA -2.094 53.660 55.803 -0.080 0.000 0.813 196 Q CB 2.118 30.837 28.738 -0.031 0.000 1.428 196 Q HN 0.368 nan 8.270 nan 0.000 0.402 197 P HA 0.152 nan 4.420 nan 0.000 0.276 197 P C -0.264 176.736 177.300 -0.500 0.000 1.235 197 P CA 0.147 62.809 63.100 -0.730 0.000 0.772 197 P CB 0.858 31.633 31.700 -1.541 0.000 0.871 198 G N 3.711 112.266 108.800 -0.408 0.000 2.800 198 G HA2 0.212 4.171 3.960 -0.000 0.000 0.340 198 G HA3 0.212 4.171 3.960 -0.000 0.000 0.340 198 G C 0.071 174.655 174.900 -0.527 0.000 1.089 198 G CA -0.573 44.083 45.100 -0.740 0.000 1.144 198 G HN 0.444 nan 8.290 nan 0.000 0.461 199 R N 1.739 121.992 120.500 -0.412 0.000 2.522 199 R HA 0.378 4.718 4.340 -0.000 0.000 0.284 199 R C 0.348 176.529 176.300 -0.199 0.000 1.032 199 R CA 0.300 56.297 56.100 -0.172 0.000 1.049 199 R CB 0.486 30.761 30.300 -0.041 0.000 0.956 199 R HN 0.454 nan 8.270 nan 0.000 0.422 200 G N 2.384 111.078 108.800 -0.176 0.000 2.533 200 G HA2 0.349 4.309 3.960 -0.000 0.000 0.304 200 G HA3 0.349 4.309 3.960 -0.000 0.000 0.304 200 G C -1.653 173.190 174.900 -0.095 0.000 1.263 200 G CA -0.466 44.582 45.100 -0.087 0.000 0.964 200 G HN 0.567 nan 8.290 nan 0.000 0.479 201 Q N -0.468 119.310 119.800 -0.037 0.000 2.331 201 Q HA 0.618 4.958 4.340 -0.000 0.000 0.272 201 Q C -1.310 174.679 176.000 -0.018 0.000 1.062 201 Q CA -0.791 54.995 55.803 -0.029 0.000 0.806 201 Q CB 2.378 31.109 28.738 -0.011 0.000 1.312 201 Q HN 0.714 nan 8.270 nan 0.000 0.431 202 I N -0.721 119.845 120.570 -0.007 0.000 2.865 202 I HA 0.604 4.774 4.170 -0.000 0.000 0.302 202 I C -1.166 174.956 176.117 0.008 0.000 1.140 202 I CA -0.953 60.345 61.300 -0.002 0.000 1.021 202 I CB 2.207 40.237 38.000 0.050 0.000 1.233 202 I HN 0.539 nan 8.210 nan 0.000 0.427 203 M N 3.192 122.796 119.600 0.005 0.000 2.436 203 M HA 0.545 5.025 4.480 -0.000 0.000 0.331 203 M C -0.847 175.480 176.300 0.045 0.000 1.135 203 M CA -0.634 54.682 55.300 0.026 0.000 0.987 203 M CB 2.091 34.705 32.600 0.024 0.000 1.687 203 M HN 0.494 nan 8.290 nan 0.000 0.445 204 K N 2.011 122.439 120.400 0.047 0.000 2.235 204 K HA 0.699 5.019 4.320 -0.000 0.000 0.266 204 K C -1.327 175.304 176.600 0.052 0.000 0.980 204 K CA -0.658 55.658 56.287 0.047 0.000 0.849 204 K CB 2.536 35.061 32.500 0.041 0.000 1.098 204 K HN 0.409 nan 8.250 nan 0.000 0.445 205 V N 1.729 121.672 119.914 0.049 0.000 2.914 205 V HA 0.118 4.238 4.120 -0.000 0.000 0.314 205 V C -1.144 174.953 176.094 0.006 0.000 1.084 205 V CA -0.777 61.559 62.300 0.060 0.000 0.963 205 V CB 2.338 34.232 31.823 0.119 0.000 1.025 205 V HN 0.725 nan 8.190 nan 0.000 0.432 206 D N 3.479 123.890 120.400 0.017 0.000 2.422 206 D HA 0.592 5.232 4.640 -0.000 0.000 0.227 206 D C 0.038 176.262 176.300 -0.127 0.000 1.190 206 D CA 0.322 54.309 54.000 -0.021 0.000 0.905 206 D CB 0.905 41.728 40.800 0.038 0.000 1.034 206 D HN 0.718 nan 8.370 nan 0.000 0.507 207 A N 4.931 127.540 122.820 -0.352 0.000 3.365 207 A HA 0.307 4.627 4.320 -0.000 0.000 0.258 207 A C -1.927 175.085 177.584 -0.953 0.000 0.964 207 A CA -0.727 50.696 52.037 -1.023 0.000 0.988 207 A CB 0.698 19.139 19.000 -0.930 0.000 1.193 207 A HN 0.408 nan 8.150 nan 0.000 0.508 208 P HA -0.111 nan 4.420 nan 0.000 0.239 208 P C 0.860 178.132 177.300 -0.047 0.000 1.184 208 P CA 0.668 63.675 63.100 -0.154 0.000 0.760 208 P CB -0.402 31.296 31.700 -0.004 0.000 0.884 209 W N -1.237 120.074 121.300 0.019 0.000 3.139 209 W HA 0.286 4.946 4.660 -0.000 0.000 0.260 209 W C 0.575 177.108 176.519 0.024 0.000 1.312 209 W CA -0.351 57.004 57.345 0.017 0.000 1.606 209 W CB -1.066 28.408 29.460 0.022 0.000 1.118 209 W HN -0.308 nan 8.180 nan 0.000 0.675 210 M N 2.843 122.238 119.600 -0.341 0.000 2.156 210 M HA 0.166 4.646 4.480 -0.000 0.000 0.345 210 M C 0.395 176.640 176.300 -0.092 0.000 1.398 210 M CA 0.387 55.576 55.300 -0.185 0.000 1.148 210 M CB 0.998 33.419 32.600 -0.298 0.000 1.663 210 M HN -0.046 nan 8.290 nan 0.000 0.464 211 K N 1.451 121.799 120.400 -0.087 0.000 2.374 211 K HA 0.238 4.558 4.320 -0.000 0.000 0.202 211 K C 0.249 176.646 176.600 -0.338 0.000 1.040 211 K CA 0.360 56.520 56.287 -0.212 0.000 1.085 211 K CB 0.662 32.989 32.500 -0.289 0.000 0.873 211 K HN 0.613 nan 8.250 nan 0.000 0.539 212 H N 0.080 119.221 119.070 0.118 0.000 2.771 212 H HA 0.309 4.865 4.556 -0.000 0.000 0.367 212 H C -0.253 175.141 175.328 0.110 0.000 1.172 212 H CA -1.067 55.017 56.048 0.059 0.000 1.186 212 H CB 1.287 31.123 29.762 0.123 0.000 1.790 212 H HN -0.108 nan 8.280 nan 0.000 0.556 213 F N -0.032 120.033 119.950 0.192 0.000 2.399 213 F HA 0.681 5.208 4.527 -0.000 0.000 0.328 213 F C -0.493 175.398 175.800 0.152 0.000 1.084 213 F CA -1.054 57.017 58.000 0.119 0.000 1.053 213 F CB 0.698 39.716 39.000 0.030 0.000 1.209 213 F HN 0.239 nan 8.300 nan 0.000 0.502 214 I N 4.085 124.859 120.570 0.340 0.000 2.497 214 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 214 I C -1.257 174.926 176.117 0.111 0.000 1.060 214 I CA -0.539 60.845 61.300 0.140 0.000 1.071 214 I CB 1.817 39.813 38.000 -0.007 0.000 1.216 214 I HN 0.534 nan 8.210 nan 0.000 0.442 215 L N 5.716 126.983 121.223 0.073 0.000 2.313 215 L HA 0.539 4.879 4.340 -0.000 0.000 0.283 215 L C 0.362 177.009 176.870 -0.371 0.000 1.013 215 L CA -0.535 54.258 54.840 -0.078 0.000 0.816 215 L CB 1.937 44.003 42.059 0.011 0.000 1.236 215 L HN 0.609 nan 8.230 nan 0.000 0.419 216 T N -1.586 112.679 114.554 -0.481 0.000 2.928 216 T HA 0.482 4.832 4.350 -0.000 0.000 0.284 216 T C -0.298 173.960 174.700 -0.738 0.000 1.008 216 T CA -0.688 61.015 62.100 -0.662 0.000 1.057 216 T CB 1.454 69.998 68.868 -0.540 0.000 1.018 216 T HN 0.451 nan 8.240 nan 0.000 0.493 217 H N 1.473 120.306 119.070 -0.396 0.000 2.609 217 H HA 0.466 5.022 4.556 -0.000 0.000 0.344 217 H C -1.291 174.092 175.328 0.091 0.000 1.040 217 H CA -0.661 55.283 56.048 -0.173 0.000 1.216 217 H CB 2.037 31.625 29.762 -0.289 0.000 1.529 217 H HN 0.676 nan 8.280 nan 0.000 0.519 218 D N 4.451 124.971 120.400 0.201 0.000 2.476 218 D HA 0.155 4.795 4.640 -0.000 0.000 0.251 218 D C -1.806 174.579 176.300 0.142 0.000 1.291 218 D CA -2.090 52.053 54.000 0.238 0.000 0.939 218 D CB 2.383 43.310 40.800 0.211 0.000 1.221 218 D HN 0.179 nan 8.370 nan 0.000 0.567 219 P HA -0.126 nan 4.420 nan 0.000 0.218 219 P C 0.949 178.275 177.300 0.043 0.000 1.148 219 P CA 0.854 63.998 63.100 0.074 0.000 0.822 219 P CB 0.705 32.446 31.700 0.067 0.000 0.784 220 E N -0.108 120.119 120.200 0.044 0.000 2.106 220 E HA -0.116 4.233 4.350 -0.000 0.000 0.192 220 E C 2.163 178.785 176.600 0.036 0.000 0.984 220 E CA 0.927 57.344 56.400 0.028 0.000 0.806 220 E CB -0.114 29.593 29.700 0.012 0.000 0.750 220 E HN 0.361 nan 8.360 nan 0.000 0.458 221 R N -0.162 120.367 120.500 0.048 0.000 2.156 221 R HA 0.153 4.493 4.340 -0.000 0.000 0.207 221 R C 1.143 177.465 176.300 0.036 0.000 1.040 221 R CA 0.804 56.936 56.100 0.053 0.000 1.013 221 R CB 0.348 30.688 30.300 0.066 0.000 0.931 221 R HN 0.163 nan 8.270 nan 0.000 0.465 222 G N 1.740 110.544 108.800 0.006 0.000 2.712 222 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.683 222 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.683 222 G C -0.338 174.472 174.900 -0.150 0.000 1.320 222 G CA -0.423 44.636 45.100 -0.069 0.000 0.847 222 G HN 0.230 nan 8.290 nan 0.000 0.553 223 I N 0.544 120.925 120.570 -0.315 0.000 3.087 223 I HA 0.137 4.307 4.170 -0.000 0.000 0.318 223 I C 1.541 177.404 176.117 -0.423 0.000 1.209 223 I CA 1.744 62.710 61.300 -0.557 0.000 1.460 223 I CB -0.292 37.163 38.000 -0.908 0.000 1.306 223 I HN 1.185 nan 8.210 nan 0.000 0.560 224 Y N 2.182 122.411 120.300 -0.117 0.000 4.705 224 Y HA -0.341 4.209 4.550 -0.000 0.000 0.226 224 Y C 1.210 177.214 175.900 0.174 0.000 1.039 224 Y CA 0.953 59.097 58.100 0.074 0.000 1.968 224 Y CB -1.842 36.696 38.460 0.131 0.000 1.614 224 Y HN 0.766 nan 8.280 nan 0.000 0.619 225 N N 0.442 119.248 118.700 0.176 0.000 2.235 225 N HA 0.159 4.899 4.740 -0.000 0.000 0.231 225 N C -0.392 175.176 175.510 0.097 0.000 1.177 225 N CA 0.516 53.669 53.050 0.172 0.000 0.874 225 N CB 0.519 39.107 38.487 0.168 0.000 1.097 225 N HN 0.310 nan 8.380 nan 0.000 0.518 226 S N -1.239 114.504 115.700 0.072 0.000 2.599 226 S HA 0.690 5.160 4.470 -0.000 0.000 0.287 226 S C -2.998 171.605 174.600 0.005 0.000 1.105 226 S CA -1.472 56.751 58.200 0.037 0.000 0.899 226 S CB 1.825 65.045 63.200 0.033 0.000 1.100 226 S HN -0.133 nan 8.310 nan 0.000 0.482 227 P HA 0.193 nan 4.420 nan 0.000 0.260 227 P C -1.174 176.103 177.300 -0.038 0.000 1.172 227 P CA 0.409 63.459 63.100 -0.084 0.000 0.760 227 P CB -0.383 31.295 31.700 -0.038 0.000 0.773 228 Y N 1.819 122.091 120.300 -0.046 0.000 2.553 228 Y HA 0.810 5.360 4.550 -0.000 0.000 0.347 228 Y C -1.037 174.860 175.900 -0.005 0.000 1.019 228 Y CA -1.772 56.303 58.100 -0.041 0.000 1.032 228 Y CB 1.251 39.690 38.460 -0.036 0.000 1.284 228 Y HN 0.119 nan 8.280 nan 0.000 0.466 229 I N 4.062 124.782 120.570 0.249 0.000 2.512 229 I HA 0.454 4.624 4.170 -0.000 0.000 0.287 229 I C -1.236 175.023 176.117 0.236 0.000 1.069 229 I CA -0.667 60.744 61.300 0.185 0.000 1.056 229 I CB 1.962 40.026 38.000 0.107 0.000 1.229 229 I HN 0.599 nan 8.210 nan 0.000 0.429 230 I N 7.480 128.177 120.570 0.212 0.000 2.493 230 I HA 0.324 4.494 4.170 -0.000 0.000 0.279 230 I C -2.543 173.665 176.117 0.151 0.000 1.045 230 I CA -1.844 59.568 61.300 0.186 0.000 1.106 230 I CB 1.870 39.932 38.000 0.104 0.000 1.216 230 I HN 0.187 nan 8.210 nan 0.000 0.459 231 P HA 0.118 nan 4.420 nan 0.000 0.267 231 P C 0.223 177.642 177.300 0.198 0.000 1.205 231 P CA 0.157 63.327 63.100 0.115 0.000 0.765 231 P CB 0.932 32.685 31.700 0.089 0.000 0.828 232 G N 1.024 109.914 108.800 0.151 0.000 2.971 232 G HA2 0.396 4.356 3.960 -0.000 0.000 0.235 232 G HA3 0.396 4.356 3.960 -0.000 0.000 0.235 232 G C 0.946 175.866 174.900 0.035 0.000 1.351 232 G CA -0.088 45.155 45.100 0.238 0.000 1.039 232 G HN 0.405 nan 8.290 nan 0.000 0.563 233 T N -2.506 112.052 114.554 0.007 0.000 2.851 233 T HA -0.011 4.339 4.350 -0.000 0.000 0.262 233 T C 1.508 176.158 174.700 -0.084 0.000 1.043 233 T CA 1.197 63.205 62.100 -0.153 0.000 1.140 233 T CB 0.049 68.862 68.868 -0.092 0.000 0.872 233 T HN 0.278 nan 8.240 nan 0.000 0.446 234 Q N 0.301 120.087 119.800 -0.023 0.000 2.217 234 Q HA 0.412 4.751 4.340 -0.000 0.000 0.217 234 Q C -0.138 175.854 176.000 -0.015 0.000 0.844 234 Q CA 0.213 56.005 55.803 -0.018 0.000 0.957 234 Q CB 1.410 30.149 28.738 0.002 0.000 1.127 234 Q HN 0.480 nan 8.270 nan 0.000 0.503 235 T N -0.511 114.034 114.554 -0.015 0.000 2.983 235 T HA 0.218 4.568 4.350 -0.000 0.000 0.357 235 T C -1.564 173.133 174.700 -0.006 0.000 1.830 235 T CA -0.462 61.632 62.100 -0.011 0.000 1.080 235 T CB 1.599 70.474 68.868 0.013 0.000 1.675 235 T HN -0.208 nan 8.240 nan 0.000 0.497 236 V N 3.093 122.992 119.914 -0.025 0.000 2.407 236 V HA 0.450 4.570 4.120 -0.000 0.000 0.278 236 V C 0.564 176.679 176.094 0.034 0.000 1.037 236 V CA -0.415 61.879 62.300 -0.010 0.000 0.900 236 V CB 1.597 33.370 31.823 -0.083 0.000 0.983 236 V HN 1.000 nan 8.190 nan 0.000 0.459 237 T N 6.941 121.538 114.554 0.072 0.000 2.749 237 T HA 0.472 4.822 4.350 -0.000 0.000 0.295 237 T C -0.372 174.388 174.700 0.099 0.000 0.936 237 T CA -0.218 61.941 62.100 0.098 0.000 1.060 237 T CB 0.468 69.422 68.868 0.144 0.000 0.904 237 T HN 0.186 nan 8.240 nan 0.000 0.500 238 L N 3.699 124.949 121.223 0.045 0.000 2.296 238 L HA 0.761 5.101 4.340 -0.000 0.000 0.286 238 L C 0.693 177.465 176.870 -0.164 0.000 1.023 238 L CA 0.108 54.924 54.840 -0.040 0.000 0.812 238 L CB 1.182 43.235 42.059 -0.009 0.000 1.223 238 L HN 0.857 nan 8.230 nan 0.000 0.421 239 G N 0.536 109.024 108.800 -0.521 0.000 2.975 239 G HA2 0.633 4.593 3.960 -0.000 0.000 0.291 239 G HA3 0.633 4.593 3.960 -0.000 0.000 0.291 239 G C -0.269 174.010 174.900 -1.035 0.000 1.334 239 G CA -0.238 44.317 45.100 -0.909 0.000 0.843 239 G HN 0.866 nan 8.290 nan 0.000 0.548 240 G N -0.944 107.389 108.800 -0.778 0.000 2.334 240 G HA2 0.176 4.136 3.960 -0.000 0.000 0.222 240 G HA3 0.176 4.136 3.960 -0.000 0.000 0.222 240 G C -0.615 174.272 174.900 -0.021 0.000 1.077 240 G CA -0.331 44.599 45.100 -0.285 0.000 0.861 240 G HN 0.661 nan 8.290 nan 0.000 0.508 241 I N 0.657 121.264 120.570 0.061 0.000 2.499 241 I HA 0.650 4.820 4.170 -0.000 0.000 0.288 241 I C -1.145 175.115 176.117 0.237 0.000 1.048 241 I CA -1.490 59.880 61.300 0.117 0.000 1.062 241 I CB 1.554 39.580 38.000 0.043 0.000 1.238 241 I HN 0.145 nan 8.210 nan 0.000 0.426 242 F N 6.060 126.063 119.950 0.090 0.000 2.671 242 F HA 0.447 4.974 4.527 -0.000 0.000 0.332 242 F C -0.834 175.007 175.800 0.069 0.000 1.189 242 F CA -0.184 57.877 58.000 0.101 0.000 0.988 242 F CB 1.342 40.453 39.000 0.185 0.000 1.258 242 F HN 0.427 nan 8.300 nan 0.000 0.471 243 Q N 6.594 126.166 119.800 -0.380 0.000 2.464 243 Q HA 0.344 4.684 4.340 -0.000 0.000 0.256 243 Q C -1.243 174.525 176.000 -0.387 0.000 1.020 243 Q CA -0.989 54.676 55.803 -0.230 0.000 0.716 243 Q CB 2.333 31.015 28.738 -0.093 0.000 1.230 243 Q HN 0.661 nan 8.270 nan 0.000 0.494 244 L N 1.621 122.666 121.223 -0.297 0.000 2.455 244 L HA 0.315 4.654 4.340 -0.000 0.000 0.272 244 L C 1.155 177.937 176.870 -0.147 0.000 1.174 244 L CA 1.811 56.515 54.840 -0.226 0.000 0.869 244 L CB 0.374 42.460 42.059 0.045 0.000 1.130 244 L HN 0.867 nan 8.230 nan 0.000 0.474 245 G N 2.754 111.423 108.800 -0.219 0.000 2.199 245 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 245 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 245 G C 0.390 175.170 174.900 -0.200 0.000 0.982 245 G CA 0.240 45.239 45.100 -0.169 0.000 0.632 245 G HN 0.784 nan 8.290 nan 0.000 0.529 246 N N 0.116 118.674 118.700 -0.236 0.000 2.406 246 N HA 0.356 5.096 4.740 -0.000 0.000 0.251 246 N C 0.272 175.677 175.510 -0.175 0.000 1.069 246 N CA -0.743 52.244 53.050 -0.104 0.000 0.947 246 N CB 0.148 38.617 38.487 -0.029 0.000 1.111 246 N HN 0.332 nan 8.380 nan 0.000 0.497 247 W N 1.951 123.194 121.300 -0.094 0.000 3.223 247 W HA 0.252 4.912 4.660 -0.000 0.000 0.389 247 W C 0.855 177.404 176.519 0.050 0.000 1.118 247 W CA -0.473 56.702 57.345 -0.283 0.000 1.902 247 W CB 0.304 29.597 29.460 -0.277 0.000 1.094 247 W HN 0.389 nan 8.180 nan 0.000 0.666 248 S N 1.716 117.645 115.700 0.382 0.000 2.400 248 S HA 0.052 4.522 4.470 -0.000 0.000 0.295 248 S C 0.217 175.062 174.600 0.408 0.000 1.113 248 S CA -0.350 58.055 58.200 0.341 0.000 1.064 248 S CB 0.193 63.510 63.200 0.195 0.000 0.990 248 S HN 0.254 nan 8.310 nan 0.000 0.502 249 E N 5.054 125.518 120.200 0.439 0.000 2.028 249 E HA 0.325 4.675 4.350 -0.000 0.000 0.275 249 E C -1.054 175.625 176.600 0.132 0.000 1.171 249 E CA -0.303 56.252 56.400 0.259 0.000 1.186 249 E CB 0.068 29.988 29.700 0.366 0.000 1.256 249 E HN 0.556 nan 8.360 nan 0.000 0.474 250 L N 2.767 124.042 121.223 0.088 0.000 2.565 250 L HA 0.376 4.715 4.340 -0.000 0.000 0.261 250 L C -1.511 175.382 176.870 0.039 0.000 0.932 250 L CA -0.746 54.131 54.840 0.062 0.000 0.878 250 L CB 1.706 43.810 42.059 0.075 0.000 1.333 250 L HN 0.053 nan 8.230 nan 0.000 0.409 251 N N 2.913 121.628 118.700 0.026 0.000 2.454 251 N HA 0.093 4.833 4.740 -0.000 0.000 0.260 251 N C -0.645 174.885 175.510 0.033 0.000 1.218 251 N CA 0.336 53.403 53.050 0.028 0.000 0.904 251 N CB 0.311 38.816 38.487 0.031 0.000 1.065 251 N HN 0.700 nan 8.380 nan 0.000 0.462 252 N N 2.373 121.099 118.700 0.043 0.000 2.408 252 N HA 0.193 4.933 4.740 -0.000 0.000 0.280 252 N C 1.234 176.780 175.510 0.060 0.000 1.002 252 N CA -0.586 52.491 53.050 0.045 0.000 0.907 252 N CB 0.723 39.239 38.487 0.048 0.000 1.161 252 N HN 0.317 nan 8.380 nan 0.000 0.488 253 I N 2.307 122.893 120.570 0.028 0.000 2.113 253 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 253 I C 1.805 177.966 176.117 0.073 0.000 1.064 253 I CA 1.630 62.936 61.300 0.010 0.000 1.320 253 I CB -0.608 37.372 38.000 -0.034 0.000 1.028 253 I HN 0.743 nan 8.210 nan 0.000 0.406 254 Q N 0.212 120.051 119.800 0.064 0.000 2.096 254 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 254 Q C 1.812 177.872 176.000 0.100 0.000 0.982 254 Q CA 1.634 57.483 55.803 0.077 0.000 0.850 254 Q CB -0.758 28.015 28.738 0.058 0.000 0.901 254 Q HN 0.536 nan 8.270 nan 0.000 0.422 255 D N -0.140 120.316 120.400 0.094 0.000 2.117 255 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 255 D C 1.890 178.257 176.300 0.112 0.000 0.982 255 D CA 1.317 55.367 54.000 0.084 0.000 0.828 255 D CB -0.470 40.365 40.800 0.060 0.000 0.967 255 D HN 0.515 nan 8.370 nan 0.000 0.464 256 H N 1.002 120.093 119.070 0.035 0.000 2.289 256 H HA -0.134 4.422 4.556 -0.000 0.000 0.296 256 H C 1.735 177.124 175.328 0.102 0.000 1.091 256 H CA 2.122 58.198 56.048 0.047 0.000 1.274 256 H CB 0.140 29.906 29.762 0.008 0.000 1.364 256 H HN -0.043 nan 8.280 nan 0.000 0.490 257 N N -0.338 118.561 118.700 0.332 0.000 2.084 257 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 257 N C 1.947 177.571 175.510 0.189 0.000 1.030 257 N CA 1.807 55.034 53.050 0.295 0.000 0.849 257 N CB -0.769 37.848 38.487 0.217 0.000 1.012 257 N HN 0.450 nan 8.380 nan 0.000 0.423 258 T N 1.896 116.524 114.554 0.123 0.000 2.684 258 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 258 T C 2.133 176.857 174.700 0.040 0.000 1.036 258 T CA 0.925 63.069 62.100 0.074 0.000 1.148 258 T CB -0.243 68.659 68.868 0.057 0.000 0.863 258 T HN 0.180 nan 8.240 nan 0.000 0.436 259 I N -0.181 120.401 120.570 0.019 0.000 2.163 259 I HA -0.149 4.021 4.170 -0.000 0.000 0.240 259 I C 2.493 178.608 176.117 -0.004 0.000 1.081 259 I CA 1.257 62.534 61.300 -0.038 0.000 1.353 259 I CB -0.369 37.588 38.000 -0.072 0.000 1.054 259 I HN 0.431 nan 8.210 nan 0.000 0.407 260 W N 2.279 123.474 121.300 -0.175 0.000 2.318 260 W HA -0.255 4.405 4.660 -0.000 0.000 0.313 260 W C 2.123 178.612 176.519 -0.049 0.000 1.221 260 W CA 1.951 59.209 57.345 -0.145 0.000 1.266 260 W CB -0.073 29.271 29.460 -0.195 0.000 1.150 260 W HN 0.210 nan 8.180 nan 0.000 0.496 261 E N -0.776 119.420 120.200 -0.007 0.000 2.230 261 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 261 E C 2.431 178.978 176.600 -0.088 0.000 0.987 261 E CA 0.884 57.240 56.400 -0.073 0.000 0.841 261 E CB -0.618 29.118 29.700 0.059 0.000 0.783 261 E HN 0.304 nan 8.360 nan 0.000 0.481 262 G N 0.560 109.326 108.800 -0.056 0.000 2.402 262 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 262 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 262 G C 1.651 176.507 174.900 -0.074 0.000 1.162 262 G CA 0.780 45.857 45.100 -0.038 0.000 0.777 262 G HN 0.304 nan 8.290 nan 0.000 0.539 263 C N -0.079 119.138 119.300 -0.139 0.000 2.466 263 C HA -0.003 4.457 4.460 -0.000 0.000 0.278 263 C C 3.060 177.929 174.990 -0.202 0.000 1.288 263 C CA 0.459 59.384 59.018 -0.155 0.000 1.722 263 C CB -1.151 26.484 27.740 -0.174 0.000 2.017 263 C HN 0.563 nan 8.230 nan 0.000 0.488 264 C N 0.106 119.192 119.300 -0.357 0.000 2.419 264 C HA -0.088 4.372 4.460 -0.000 0.000 0.281 264 C C 2.972 177.866 174.990 -0.160 0.000 1.336 264 C CA 0.895 59.700 59.018 -0.355 0.000 1.770 264 C CB -1.427 25.995 27.740 -0.531 0.000 1.929 264 C HN 0.575 nan 8.230 nan 0.000 0.509 265 R N 0.237 120.673 120.500 -0.107 0.000 2.062 265 R HA -0.011 4.329 4.340 -0.000 0.000 0.229 265 R C 2.269 178.585 176.300 0.027 0.000 1.128 265 R CA 1.012 57.097 56.100 -0.025 0.000 0.960 265 R CB -0.528 29.774 30.300 0.004 0.000 0.855 265 R HN 0.490 nan 8.270 nan 0.000 0.432 266 L N 0.432 121.678 121.223 0.038 0.000 2.042 266 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 266 L C 0.211 177.155 176.870 0.124 0.000 1.076 266 L CA 1.473 56.377 54.840 0.107 0.000 0.749 266 L CB 0.028 42.116 42.059 0.049 0.000 0.893 266 L HN 0.181 nan 8.230 nan 0.000 0.432 267 E N -1.531 118.697 120.200 0.048 0.000 2.528 267 E HA 0.194 4.544 4.350 -0.000 0.000 0.277 267 E C -2.085 174.524 176.600 0.016 0.000 0.980 267 E CA -1.479 54.955 56.400 0.057 0.000 0.796 267 E CB 1.474 31.235 29.700 0.101 0.000 1.427 267 E HN -0.121 nan 8.360 nan 0.000 0.394 268 P HA -0.188 nan 4.420 nan 0.000 0.218 268 P C 1.126 178.440 177.300 0.022 0.000 1.146 268 P CA 1.680 64.773 63.100 -0.012 0.000 0.813 268 P CB 0.068 31.761 31.700 -0.013 0.000 0.778 269 T N -3.392 111.215 114.554 0.088 0.000 2.929 269 T HA -0.131 4.219 4.350 -0.000 0.000 0.271 269 T C 1.601 176.482 174.700 0.301 0.000 1.085 269 T CA 0.809 63.011 62.100 0.170 0.000 1.125 269 T CB -1.039 68.016 68.868 0.310 0.000 0.874 269 T HN -0.088 nan 8.240 nan 0.000 0.494 270 L N 0.974 122.306 121.223 0.181 0.000 2.191 270 L HA 0.125 4.465 4.340 -0.000 0.000 0.212 270 L C 2.572 179.470 176.870 0.047 0.000 1.103 270 L CA 1.247 56.140 54.840 0.088 0.000 0.769 270 L CB -0.757 41.203 42.059 -0.166 0.000 0.908 270 L HN 0.283 nan 8.230 nan 0.000 0.438 271 K N -0.205 120.204 120.400 0.015 0.000 2.127 271 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 271 K C 0.806 177.602 176.600 0.327 0.000 1.047 271 K CA 1.398 57.758 56.287 0.123 0.000 0.927 271 K CB -0.151 32.402 32.500 0.089 0.000 0.716 271 K HN 0.423 nan 8.250 nan 0.000 0.450 272 N N 0.087 118.948 118.700 0.268 0.000 2.273 272 N HA 0.098 4.838 4.740 -0.000 0.000 0.231 272 N C -0.732 174.978 175.510 0.334 0.000 1.134 272 N CA -0.002 53.204 53.050 0.260 0.000 0.856 272 N CB 1.014 39.590 38.487 0.149 0.000 1.068 272 N HN 0.050 nan 8.380 nan 0.000 0.510 273 A N 1.043 124.119 122.820 0.427 0.000 2.366 273 A HA 0.248 4.568 4.320 -0.000 0.000 0.272 273 A C 0.630 178.397 177.584 0.305 0.000 1.135 273 A CA -0.407 51.863 52.037 0.388 0.000 0.804 273 A CB 0.767 19.946 19.000 0.299 0.000 1.064 273 A HN 0.150 nan 8.150 nan 0.000 0.499 274 R N 2.438 123.060 120.500 0.203 0.000 2.389 274 R HA 0.265 4.605 4.340 -0.000 0.000 0.295 274 R C -0.616 175.740 176.300 0.093 0.000 1.075 274 R CA -0.079 56.095 56.100 0.124 0.000 1.005 274 R CB 0.232 30.590 30.300 0.096 0.000 0.987 274 R HN 0.719 nan 8.270 nan 0.000 0.452 275 I N 5.978 126.572 120.570 0.040 0.000 2.416 275 I HA 0.004 4.174 4.170 -0.000 0.000 0.288 275 I C 1.147 177.277 176.117 0.022 0.000 1.051 275 I CA 0.109 61.421 61.300 0.021 0.000 1.375 275 I CB 1.068 39.039 38.000 -0.048 0.000 1.407 275 I HN 0.669 nan 8.210 nan 0.000 0.516 276 I N 4.318 124.907 120.570 0.031 0.000 3.172 276 I HA 0.293 4.463 4.170 -0.000 0.000 0.278 276 I C 1.081 177.212 176.117 0.024 0.000 1.174 276 I CA 0.278 61.593 61.300 0.026 0.000 1.445 276 I CB 0.412 38.428 38.000 0.028 0.000 1.175 276 I HN 0.723 nan 8.210 nan 0.000 0.447 277 G N -0.051 108.766 108.800 0.029 0.000 2.495 277 G HA2 0.517 4.476 3.960 -0.000 0.000 0.294 277 G HA3 0.517 4.476 3.960 -0.000 0.000 0.294 277 G C -1.699 173.223 174.900 0.038 0.000 1.397 277 G CA -0.398 44.719 45.100 0.030 0.000 0.790 277 G HN -0.075 nan 8.290 nan 0.000 0.486 278 E N -0.144 120.078 120.200 0.037 0.000 2.321 278 E HA 0.476 4.826 4.350 -0.000 0.000 0.281 278 E C -1.045 175.571 176.600 0.026 0.000 0.910 278 E CA -0.787 55.638 56.400 0.042 0.000 0.770 278 E CB 2.481 32.224 29.700 0.071 0.000 1.225 278 E HN 0.353 nan 8.360 nan 0.000 0.417 279 R N 1.073 121.582 120.500 0.015 0.000 2.698 279 R HA 0.539 4.879 4.340 -0.000 0.000 0.275 279 R C -0.905 175.374 176.300 -0.036 0.000 1.001 279 R CA -0.692 55.405 56.100 -0.005 0.000 0.896 279 R CB 2.379 32.678 30.300 -0.001 0.000 1.218 279 R HN 0.438 nan 8.270 nan 0.000 0.462 280 T N 0.104 114.612 114.554 -0.076 0.000 2.918 280 T HA 0.789 5.139 4.350 -0.000 0.000 0.286 280 T C -0.180 174.349 174.700 -0.284 0.000 1.026 280 T CA -0.621 61.379 62.100 -0.166 0.000 1.031 280 T CB 2.068 70.840 68.868 -0.160 0.000 1.046 280 T HN 0.721 nan 8.240 nan 0.000 0.479 281 G N 0.670 109.207 108.800 -0.439 0.000 2.660 281 G HA2 0.622 4.582 3.960 -0.000 0.000 0.290 281 G HA3 0.622 4.582 3.960 -0.000 0.000 0.290 281 G C -1.987 172.450 174.900 -0.771 0.000 1.432 281 G CA -0.728 44.035 45.100 -0.561 0.000 0.807 281 G HN 0.481 nan 8.290 nan 0.000 0.485 282 F N 1.020 120.878 119.950 -0.155 0.000 2.347 282 F HA 0.505 5.032 4.527 -0.000 0.000 0.366 282 F C 1.010 176.619 175.800 -0.318 0.000 1.107 282 F CA -0.919 56.881 58.000 -0.332 0.000 1.058 282 F CB 1.535 40.212 39.000 -0.539 0.000 1.236 282 F HN 0.093 nan 8.300 nan 0.000 0.456 283 R N 4.173 124.597 120.500 -0.127 0.000 2.484 283 R HA 0.132 4.471 4.340 -0.000 0.000 0.293 283 R C -2.318 173.905 176.300 -0.128 0.000 1.023 283 R CA -1.394 54.639 56.100 -0.111 0.000 1.037 283 R CB -0.003 30.262 30.300 -0.059 0.000 0.951 283 R HN 0.248 nan 8.270 nan 0.000 0.418 284 P HA 0.022 nan 4.420 nan 0.000 0.252 284 P C -0.401 176.905 177.300 0.011 0.000 1.727 284 P CA -0.020 63.038 63.100 -0.071 0.000 1.134 284 P CB 0.362 32.064 31.700 0.003 0.000 1.876 285 V N 4.953 124.881 119.914 0.023 0.000 2.614 285 V HA 0.289 4.408 4.120 -0.000 0.000 0.291 285 V C 0.927 177.094 176.094 0.121 0.000 1.049 285 V CA 0.279 62.657 62.300 0.131 0.000 1.038 285 V CB 0.198 32.160 31.823 0.232 0.000 0.980 285 V HN 0.499 nan 8.190 nan 0.000 0.481 286 R N 3.715 124.302 120.500 0.145 0.000 2.634 286 R HA 0.315 4.655 4.340 -0.000 0.000 0.263 286 R C -2.279 174.098 176.300 0.128 0.000 1.060 286 R CA -1.099 55.073 56.100 0.120 0.000 0.898 286 R CB 2.206 32.562 30.300 0.093 0.000 1.253 286 R HN 0.403 nan 8.270 nan 0.000 0.461 287 P HA -0.098 nan 4.420 nan 0.000 0.218 287 P C -0.576 176.777 177.300 0.088 0.000 1.148 287 P CA 1.202 64.366 63.100 0.107 0.000 0.822 287 P CB 0.363 32.110 31.700 0.077 0.000 0.784 288 Q N -1.488 118.344 119.800 0.053 0.000 2.421 288 Q HA 0.414 4.754 4.340 -0.000 0.000 0.280 288 Q C -0.483 175.505 176.000 -0.021 0.000 1.085 288 Q CA -1.002 54.817 55.803 0.027 0.000 0.807 288 Q CB 2.248 30.990 28.738 0.006 0.000 1.405 288 Q HN -0.048 nan 8.270 nan 0.000 0.419 289 I N 1.449 121.998 120.570 -0.035 0.000 2.752 289 I HA 0.021 4.191 4.170 -0.000 0.000 0.287 289 I C 0.583 176.591 176.117 -0.182 0.000 1.188 289 I CA 0.469 61.655 61.300 -0.190 0.000 1.427 289 I CB 0.270 38.125 38.000 -0.241 0.000 1.365 289 I HN 0.269 nan 8.210 nan 0.000 0.585 290 R N 6.110 126.386 120.500 -0.374 0.000 2.287 290 R HA 0.348 4.688 4.340 -0.000 0.000 0.327 290 R C -1.394 174.750 176.300 -0.260 0.000 1.109 290 R CA -0.693 55.177 56.100 -0.383 0.000 1.013 290 R CB 0.378 30.228 30.300 -0.751 0.000 1.126 290 R HN 0.375 nan 8.270 nan 0.000 0.503 291 L N 5.648 126.821 121.223 -0.084 0.000 2.417 291 L HA 0.371 4.711 4.340 -0.000 0.000 0.259 291 L C -1.121 175.766 176.870 0.028 0.000 1.023 291 L CA -0.101 54.717 54.840 -0.036 0.000 0.901 291 L CB 0.778 42.785 42.059 -0.087 0.000 1.227 291 L HN 0.752 nan 8.230 nan 0.000 0.454 292 E N 3.057 123.284 120.200 0.045 0.000 2.429 292 E HA 0.526 4.875 4.350 -0.000 0.000 0.280 292 E C -1.316 175.311 176.600 0.046 0.000 1.068 292 E CA -1.127 55.307 56.400 0.057 0.000 0.837 292 E CB 1.404 31.145 29.700 0.068 0.000 1.357 292 E HN 0.363 nan 8.360 nan 0.000 0.455 293 R N 0.292 120.803 120.500 0.018 0.000 2.549 293 R HA 0.534 4.874 4.340 -0.000 0.000 0.267 293 R C -0.447 175.848 176.300 -0.009 0.000 1.045 293 R CA -0.649 55.431 56.100 -0.032 0.000 1.115 293 R CB 1.158 31.431 30.300 -0.044 0.000 1.121 293 R HN 0.625 nan 8.270 nan 0.000 0.543 294 E N 1.152 121.310 120.200 -0.071 0.000 2.388 294 E HA 0.031 4.380 4.350 -0.000 0.000 0.289 294 E C -1.556 174.988 176.600 -0.093 0.000 0.944 294 E CA -0.599 55.777 56.400 -0.040 0.000 0.792 294 E CB 1.522 31.251 29.700 0.048 0.000 1.239 294 E HN 0.468 nan 8.360 nan 0.000 0.412 295 Q N 4.318 124.083 119.800 -0.058 0.000 2.331 295 Q HA 0.332 4.672 4.340 -0.000 0.000 0.257 295 Q C -0.094 175.878 176.000 -0.047 0.000 0.957 295 Q CA -0.801 54.962 55.803 -0.066 0.000 0.923 295 Q CB 1.574 30.281 28.738 -0.052 0.000 1.212 295 Q HN 0.387 nan 8.270 nan 0.000 0.443 296 L N 3.376 124.560 121.223 -0.065 0.000 2.367 296 L HA 0.102 4.442 4.340 -0.000 0.000 0.275 296 L C 1.433 178.296 176.870 -0.011 0.000 1.129 296 L CA 0.253 55.077 54.840 -0.027 0.000 0.839 296 L CB 0.941 42.981 42.059 -0.033 0.000 1.133 296 L HN 0.583 nan 8.230 nan 0.000 0.453 297 R N 1.684 122.189 120.500 0.008 0.000 2.061 297 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 297 R C 0.581 176.886 176.300 0.009 0.000 1.140 297 R CA 0.944 57.048 56.100 0.007 0.000 0.940 297 R CB -0.907 29.402 30.300 0.014 0.000 0.839 297 R HN 0.876 nan 8.270 nan 0.000 0.429 298 T N -0.692 113.875 114.554 0.021 0.000 2.129 298 T HA -0.014 4.336 4.350 -0.000 0.000 0.666 298 T C 0.712 175.420 174.700 0.013 0.000 0.984 298 T CA 0.880 62.994 62.100 0.024 0.000 3.790 298 T CB -1.470 67.419 68.868 0.036 0.000 1.250 298 T HN 0.779 nan 8.240 nan 0.000 0.264 299 G N 4.842 113.649 108.800 0.011 0.000 2.615 299 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.218 299 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.218 299 G C -1.186 173.715 174.900 0.001 0.000 1.339 299 G CA -0.268 44.836 45.100 0.006 0.000 0.884 299 G HN 0.807 nan 8.290 nan 0.000 0.559 300 P HA 0.154 nan 4.420 nan 0.000 0.233 300 P C 0.750 178.045 177.300 -0.008 0.000 1.167 300 P CA 1.589 64.686 63.100 -0.005 0.000 0.770 300 P CB -0.055 31.643 31.700 -0.005 0.000 0.837 301 S N -0.720 114.975 115.700 -0.009 0.000 2.482 301 S HA 0.399 4.869 4.470 -0.000 0.000 0.303 301 S C -0.314 174.277 174.600 -0.015 0.000 1.091 301 S CA -0.918 57.273 58.200 -0.014 0.000 1.057 301 S CB 1.231 64.423 63.200 -0.015 0.000 1.031 301 S HN -0.074 nan 8.310 nan 0.000 0.485 302 N N 1.311 119.997 118.700 -0.024 0.000 2.456 302 N HA 0.362 5.102 4.740 -0.000 0.000 0.288 302 N C -0.861 174.624 175.510 -0.041 0.000 1.059 302 N CA -0.345 52.688 53.050 -0.028 0.000 0.946 302 N CB 1.309 39.778 38.487 -0.031 0.000 1.150 302 N HN 0.569 nan 8.380 nan 0.000 0.479 303 T N 1.663 116.190 114.554 -0.045 0.000 2.794 303 T HA 0.181 4.531 4.350 -0.000 0.000 0.280 303 T C -0.209 174.433 174.700 -0.096 0.000 0.987 303 T CA -0.655 61.408 62.100 -0.063 0.000 0.993 303 T CB 1.422 70.261 68.868 -0.048 0.000 0.939 303 T HN 0.285 nan 8.240 nan 0.000 0.449 304 E N 2.126 122.260 120.200 -0.110 0.000 2.313 304 E HA 0.397 4.746 4.350 -0.000 0.000 0.276 304 E C -0.686 175.807 176.600 -0.179 0.000 1.031 304 E CA -0.283 56.034 56.400 -0.138 0.000 0.857 304 E CB 1.681 31.297 29.700 -0.140 0.000 1.040 304 E HN 0.267 nan 8.360 nan 0.000 0.408 305 V N 4.811 124.580 119.914 -0.241 0.000 2.531 305 V HA 0.400 4.520 4.120 -0.000 0.000 0.301 305 V C 0.015 175.897 176.094 -0.354 0.000 1.034 305 V CA -0.676 61.395 62.300 -0.382 0.000 0.865 305 V CB 1.617 33.052 31.823 -0.646 0.000 0.995 305 V HN 0.494 nan 8.190 nan 0.000 0.424 306 I N 4.218 124.618 120.570 -0.284 0.000 2.354 306 I HA 0.427 4.597 4.170 -0.000 0.000 0.286 306 I C -0.292 175.701 176.117 -0.206 0.000 1.007 306 I CA -0.496 60.692 61.300 -0.187 0.000 1.167 306 I CB 0.967 38.932 38.000 -0.058 0.000 1.320 306 I HN 0.644 nan 8.210 nan 0.000 0.458 307 H N 4.688 123.767 119.070 0.016 0.000 2.548 307 H HA 0.281 4.837 4.556 -0.000 0.000 0.331 307 H C -0.010 175.353 175.328 0.059 0.000 1.093 307 H CA -0.150 55.960 56.048 0.103 0.000 1.367 307 H CB 0.769 30.594 29.762 0.105 0.000 1.455 307 H HN 0.410 nan 8.280 nan 0.000 0.519 308 N N 3.051 121.924 118.700 0.289 0.000 2.707 308 N HA 0.097 4.837 4.740 -0.000 0.000 0.249 308 N C -1.943 173.814 175.510 0.413 0.000 1.299 308 N CA -0.586 52.591 53.050 0.212 0.000 0.769 308 N CB 0.109 38.676 38.487 0.134 0.000 1.236 308 N HN 0.577 nan 8.380 nan 0.000 0.524 309 Y N -1.269 119.192 120.300 0.268 0.000 2.670 309 Y HA 0.695 5.245 4.550 -0.000 0.000 0.334 309 Y C 0.511 176.483 175.900 0.121 0.000 1.185 309 Y CA -0.910 57.364 58.100 0.289 0.000 1.053 309 Y CB 0.734 39.317 38.460 0.205 0.000 1.298 309 Y HN 0.228 nan 8.280 nan 0.000 0.459 310 G N 1.317 110.383 108.800 0.443 0.000 2.325 310 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 310 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 310 G C -0.677 174.201 174.900 -0.036 0.000 1.108 310 G CA 0.201 45.416 45.100 0.191 0.000 0.881 310 G HN 1.065 nan 8.290 nan 0.000 0.494 311 H N -0.213 118.791 119.070 -0.110 0.000 2.519 311 H HA 0.443 4.999 4.556 -0.000 0.000 0.289 311 H C 2.116 177.027 175.328 -0.694 0.000 1.040 311 H CA 1.005 56.830 56.048 -0.372 0.000 1.165 311 H CB 0.288 29.911 29.762 -0.231 0.000 1.462 311 H HN 1.242 nan 8.280 nan 0.000 0.555 312 G N 0.782 109.433 108.800 -0.249 0.000 2.672 312 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.324 312 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.324 312 G C 1.337 176.152 174.900 -0.143 0.000 1.286 312 G CA 0.388 45.417 45.100 -0.117 0.000 1.004 312 G HN 0.596 nan 8.290 nan 0.000 0.548 313 G N -0.694 108.088 108.800 -0.030 0.000 3.707 313 G HA2 0.528 4.488 3.960 -0.000 0.000 0.286 313 G HA3 0.528 4.488 3.960 -0.000 0.000 0.286 313 G C 0.362 175.320 174.900 0.096 0.000 1.112 313 G CA 1.049 46.045 45.100 -0.173 0.000 0.861 313 G HN 1.429 nan 8.290 nan 0.000 0.534 314 Y N -3.598 116.744 120.300 0.070 0.000 2.742 314 Y HA 0.437 4.987 4.550 -0.000 0.000 0.248 314 Y C 1.454 177.380 175.900 0.043 0.000 1.132 314 Y CA -0.830 57.278 58.100 0.013 0.000 1.142 314 Y CB 0.061 38.497 38.460 -0.041 0.000 1.222 314 Y HN -0.075 nan 8.280 nan 0.000 0.575 315 G N 1.342 110.137 108.800 -0.009 0.000 2.403 315 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 315 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 315 G C 1.292 176.280 174.900 0.147 0.000 1.154 315 G CA 1.032 46.154 45.100 0.036 0.000 0.784 315 G HN 0.433 nan 8.290 nan 0.000 0.538 316 L N 0.603 121.898 121.223 0.121 0.000 2.046 316 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 316 L C 3.143 180.223 176.870 0.350 0.000 1.077 316 L CA 1.549 56.511 54.840 0.203 0.000 0.747 316 L CB -0.596 41.502 42.059 0.065 0.000 0.896 316 L HN 0.125 nan 8.230 nan 0.000 0.432 317 T N -0.634 114.021 114.554 0.168 0.000 2.849 317 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 317 T C 1.721 176.544 174.700 0.204 0.000 1.066 317 T CA 1.449 63.551 62.100 0.004 0.000 1.130 317 T CB -0.008 68.599 68.868 -0.435 0.000 0.864 317 T HN 0.274 nan 8.240 nan 0.000 0.481 318 I N 0.088 120.830 120.570 0.287 0.000 4.288 318 I HA 0.053 4.223 4.170 -0.000 0.000 0.331 318 I C 2.333 178.597 176.117 0.246 0.000 1.322 318 I CA -0.079 61.418 61.300 0.328 0.000 1.149 318 I CB 0.176 38.449 38.000 0.456 0.000 1.112 318 I HN 0.327 nan 8.210 nan 0.000 0.403 319 H N 0.295 119.518 119.070 0.256 0.000 2.390 319 H HA -0.316 4.240 4.556 -0.000 0.000 0.298 319 H C 1.848 177.309 175.328 0.222 0.000 1.106 319 H CA 1.875 58.040 56.048 0.194 0.000 1.297 319 H CB -0.910 28.981 29.762 0.215 0.000 1.375 319 H HN 0.615 nan 8.280 nan 0.000 0.509 320 W N 2.523 123.394 121.300 -0.715 0.000 2.453 320 W HA 0.015 4.675 4.660 -0.000 0.000 0.289 320 W C 2.395 178.767 176.519 -0.244 0.000 1.215 320 W CA 1.159 58.223 57.345 -0.470 0.000 1.297 320 W CB -0.162 29.001 29.460 -0.494 0.000 1.113 320 W HN 0.347 nan 8.180 nan 0.000 0.551 321 G N 0.069 108.800 108.800 -0.115 0.000 2.422 321 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 321 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 321 G C 1.388 175.905 174.900 -0.638 0.000 1.140 321 G CA 1.263 46.248 45.100 -0.191 0.000 0.775 321 G HN 0.302 nan 8.290 nan 0.000 0.545 322 C N 0.755 119.709 119.300 -0.577 0.000 2.457 322 C HA 0.277 4.737 4.460 -0.000 0.000 0.278 322 C C 3.477 178.169 174.990 -0.497 0.000 1.309 322 C CA 0.651 59.226 59.018 -0.739 0.000 1.735 322 C CB -0.735 26.833 27.740 -0.288 0.000 1.992 322 C HN 0.550 nan 8.230 nan 0.000 0.493 323 A N 0.274 122.850 122.820 -0.405 0.000 1.969 323 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 323 A C 2.045 179.338 177.584 -0.484 0.000 1.169 323 A CA 1.275 53.077 52.037 -0.391 0.000 0.635 323 A CB -0.459 18.309 19.000 -0.386 0.000 0.810 323 A HN 0.611 nan 8.150 nan 0.000 0.445 324 L N -1.050 119.806 121.223 -0.611 0.000 2.179 324 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 324 L C 2.520 179.236 176.870 -0.257 0.000 1.096 324 L CA 1.347 55.910 54.840 -0.462 0.000 0.779 324 L CB -0.265 41.503 42.059 -0.485 0.000 0.922 324 L HN 0.455 nan 8.230 nan 0.000 0.443 325 E N 0.906 120.920 120.200 -0.310 0.000 2.072 325 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 325 E C 2.164 178.683 176.600 -0.135 0.000 0.985 325 E CA 1.495 57.780 56.400 -0.193 0.000 0.801 325 E CB -0.100 29.387 29.700 -0.356 0.000 0.750 325 E HN 0.321 nan 8.360 nan 0.000 0.452 326 A N 0.674 123.379 122.820 -0.193 0.000 1.972 326 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 326 A C 2.385 179.951 177.584 -0.030 0.000 1.169 326 A CA 1.933 53.907 52.037 -0.104 0.000 0.635 326 A CB -0.870 18.058 19.000 -0.121 0.000 0.810 326 A HN 0.395 nan 8.150 nan 0.000 0.446 327 A N -0.047 122.747 122.820 -0.044 0.000 1.968 327 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 327 A C 2.063 179.777 177.584 0.217 0.000 1.169 327 A CA 1.400 53.494 52.037 0.095 0.000 0.638 327 A CB -0.278 18.742 19.000 0.033 0.000 0.812 327 A HN 0.545 nan 8.150 nan 0.000 0.446 328 K N -0.017 120.447 120.400 0.106 0.000 2.057 328 K HA 0.010 4.330 4.320 -0.000 0.000 0.206 328 K C 1.761 178.414 176.600 0.089 0.000 1.050 328 K CA 1.163 57.523 56.287 0.121 0.000 0.935 328 K CB -0.465 32.079 32.500 0.074 0.000 0.715 328 K HN 0.439 nan 8.250 nan 0.000 0.439 329 L N 0.283 121.540 121.223 0.057 0.000 2.127 329 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 329 L C 2.445 179.318 176.870 0.004 0.000 1.089 329 L CA 1.072 55.925 54.840 0.023 0.000 0.757 329 L CB -0.379 41.687 42.059 0.012 0.000 0.899 329 L HN 0.090 nan 8.230 nan 0.000 0.434 330 F N 0.614 120.482 119.950 -0.137 0.000 2.163 330 F HA -0.038 4.489 4.527 -0.000 0.000 0.297 330 F C 2.239 177.812 175.800 -0.378 0.000 1.094 330 F CA 1.353 59.204 58.000 -0.248 0.000 1.290 330 F CB -0.364 38.474 39.000 -0.271 0.000 1.017 330 F HN -0.044 nan 8.300 nan 0.000 0.483 331 G N 0.009 108.691 108.800 -0.196 0.000 2.422 331 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 331 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 331 G C 1.760 176.555 174.900 -0.174 0.000 1.140 331 G CA 0.557 45.500 45.100 -0.262 0.000 0.775 331 G HN 0.283 nan 8.290 nan 0.000 0.545 332 R N -0.241 120.188 120.500 -0.118 0.000 2.075 332 R HA 0.128 4.468 4.340 -0.000 0.000 0.232 332 R C 2.552 178.751 176.300 -0.169 0.000 1.126 332 R CA 0.843 56.881 56.100 -0.102 0.000 0.963 332 R CB -0.332 29.934 30.300 -0.057 0.000 0.858 332 R HN 0.365 nan 8.270 nan 0.000 0.435 333 I N 0.710 121.129 120.570 -0.251 0.000 2.194 333 I HA -0.337 3.832 4.170 -0.000 0.000 0.246 333 I C 2.072 177.990 176.117 -0.333 0.000 1.093 333 I CA 1.385 62.503 61.300 -0.304 0.000 1.355 333 I CB -0.241 37.509 38.000 -0.417 0.000 1.046 333 I HN 0.205 nan 8.210 nan 0.000 0.413 334 L N -0.053 120.911 121.223 -0.432 0.000 2.056 334 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 334 L C 2.512 179.263 176.870 -0.197 0.000 1.078 334 L CA 1.063 55.687 54.840 -0.360 0.000 0.749 334 L CB -0.604 41.214 42.059 -0.402 0.000 0.901 334 L HN 0.222 nan 8.230 nan 0.000 0.433 335 E N 0.231 120.337 120.200 -0.156 0.000 2.268 335 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 335 E C 1.932 178.481 176.600 -0.086 0.000 0.995 335 E CA 0.850 57.196 56.400 -0.090 0.000 0.836 335 E CB 0.002 29.667 29.700 -0.058 0.000 0.763 335 E HN 0.536 nan 8.360 nan 0.000 0.491 336 E N 0.214 120.349 120.200 -0.109 0.000 2.122 336 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 336 E C 1.514 178.060 176.600 -0.090 0.000 0.977 336 E CA 0.471 56.816 56.400 -0.091 0.000 0.820 336 E CB 0.132 29.773 29.700 -0.098 0.000 0.770 336 E HN 0.059 nan 8.360 nan 0.000 0.462 337 K N 0.790 121.121 120.400 -0.115 0.000 2.525 337 K HA 0.022 4.342 4.320 -0.000 0.000 0.192 337 K C -0.207 176.345 176.600 -0.081 0.000 1.029 337 K CA 0.179 56.405 56.287 -0.103 0.000 1.029 337 K CB 0.140 32.561 32.500 -0.132 0.000 0.814 337 K HN -0.033 nan 8.250 nan 0.000 0.503 338 K N 0.593 120.948 120.400 -0.076 0.000 3.156 338 K HA -0.175 4.145 4.320 -0.000 0.000 0.266 338 K C -0.235 176.332 176.600 -0.054 0.000 0.966 338 K CA 0.038 56.291 56.287 -0.056 0.000 0.719 338 K CB -0.893 31.581 32.500 -0.042 0.000 1.333 338 K HN 0.034 nan 8.250 nan 0.000 0.468 339 L N -0.238 120.942 121.223 -0.072 0.000 2.791 339 L HA 0.245 4.585 4.340 -0.000 0.000 0.239 339 L C 0.316 177.160 176.870 -0.043 0.000 1.203 339 L CA 0.501 55.303 54.840 -0.063 0.000 1.002 339 L CB 0.787 42.790 42.059 -0.094 0.000 1.295 339 L HN 0.372 nan 8.230 nan 0.000 0.504 340 S N 0.000 115.681 115.700 -0.032 0.000 2.498 340 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 340 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 340 S CB 0.000 63.209 63.200 0.015 0.000 0.593 340 S HN 0.000 nan 8.310 nan 0.000 0.517