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 2o3q_1_A DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VQVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.326 176.300 0.044 0.000 0.893 45 R CA 0.000 56.101 56.100 0.001 0.000 0.921 45 R CB 0.000 30.063 30.300 -0.395 0.000 0.687 46 W N -0.602 120.699 121.300 0.001 0.000 3.127 46 W HA 0.537 5.073 4.660 -0.206 0.000 0.344 46 W C 1.338 177.855 176.519 -0.003 0.000 1.151 46 W CA -0.190 57.155 57.345 0.001 0.000 1.765 46 W CB 0.297 29.757 29.460 0.000 0.000 1.085 46 W HN 0.574 nan 8.180 nan 0.000 0.596 47 R N -0.136 120.102 120.500 -0.437 0.000 2.196 47 R HA 0.115 4.331 4.340 -0.207 0.000 0.186 47 R C -0.162 176.016 176.300 -0.203 0.000 1.163 47 R CA 0.501 56.424 56.100 -0.296 0.000 1.146 47 R CB 0.066 30.114 30.300 -0.420 0.000 1.113 47 R HN -0.176 nan 8.270 nan 0.000 0.513 48 Q N -0.424 119.225 119.800 -0.252 0.000 3.221 48 Q HA -0.123 4.093 4.340 -0.207 0.000 0.030 48 Q C 0.200 176.059 176.000 -0.235 0.000 1.702 48 Q CA 1.087 56.781 55.803 -0.181 0.000 0.246 48 Q CB -1.007 27.683 28.738 -0.080 0.000 0.584 48 Q HN 0.507 nan 8.270 nan 0.000 0.322 49 T N 0.490 114.846 114.554 -0.329 0.000 2.777 49 T HA -0.079 4.146 4.350 -0.207 0.000 0.266 49 T C 0.544 174.794 174.700 -0.750 0.000 1.040 49 T CA 1.812 63.525 62.100 -0.645 0.000 1.141 49 T CB -0.005 68.350 68.868 -0.855 0.000 0.868 49 T HN 0.434 nan 8.240 nan 0.000 0.444 50 W N -0.533 120.739 121.300 -0.046 0.000 2.850 50 W HA 0.491 5.032 4.660 -0.200 0.000 0.349 50 W C 1.145 177.646 176.519 -0.030 0.000 1.133 50 W CA -0.953 56.369 57.345 -0.039 0.000 1.117 50 W CB 1.189 30.620 29.460 -0.049 0.000 1.442 50 W HN -0.300 nan 8.180 nan 0.000 0.575 51 S N 0.186 116.052 115.700 0.276 0.000 2.558 51 S HA 0.138 4.484 4.470 -0.207 0.000 0.217 51 S C 0.541 175.207 174.600 0.111 0.000 0.975 51 S CA 0.140 58.426 58.200 0.143 0.000 0.912 51 S CB -0.190 63.079 63.200 0.115 0.000 0.776 51 S HN 0.524 nan 8.310 nan 0.000 0.526 52 G N 2.237 111.111 108.800 0.124 0.000 2.434 52 G HA2 0.565 4.401 3.960 -0.207 0.000 0.330 52 G HA3 0.565 4.401 3.960 -0.207 0.000 0.330 52 G C -3.174 171.761 174.900 0.059 0.000 1.155 52 G CA -1.760 43.377 45.100 0.063 0.000 0.917 52 G HN 0.024 nan 8.290 nan 0.000 0.493 53 P HA 0.257 nan 4.420 nan 0.000 0.272 53 P C 0.603 177.913 177.300 0.017 0.000 1.223 53 P CA -0.059 63.062 63.100 0.036 0.000 0.784 53 P CB 0.962 32.682 31.700 0.032 0.000 0.923 54 G N 0.571 109.394 108.800 0.039 0.000 2.547 54 G HA2 0.289 4.125 3.960 -0.207 0.000 0.291 54 G HA3 0.289 4.125 3.960 -0.207 0.000 0.291 54 G C -0.523 174.372 174.900 -0.008 0.000 1.211 54 G CA -0.387 44.727 45.100 0.022 0.000 0.950 54 G HN 0.399 nan 8.290 nan 0.000 0.504 55 T N 1.251 115.740 114.554 -0.108 0.000 2.905 55 T HA 0.141 4.367 4.350 -0.207 0.000 0.299 55 T C 0.865 175.618 174.700 0.087 0.000 1.024 55 T CA 0.453 62.436 62.100 -0.195 0.000 1.151 55 T CB 0.075 68.609 68.868 -0.556 0.000 0.987 55 T HN 0.507 nan 8.240 nan 0.000 0.535 56 T N 4.893 119.506 114.554 0.098 0.000 2.866 56 T HA 0.063 4.289 4.350 -0.207 0.000 0.293 56 T C 0.786 175.711 174.700 0.376 0.000 1.005 56 T CA -0.245 61.993 62.100 0.230 0.000 1.162 56 T CB -0.018 69.010 68.868 0.268 0.000 0.968 56 T HN 0.595 nan 8.240 nan 0.000 0.530 57 K N 4.222 124.796 120.400 0.290 0.000 2.524 57 K HA 0.013 4.209 4.320 -0.207 0.000 0.279 57 K C 0.739 177.442 176.600 0.172 0.000 0.993 57 K CA -0.458 55.955 56.287 0.209 0.000 1.030 57 K CB 0.224 32.766 32.500 0.070 0.000 0.891 57 K HN 0.765 nan 8.250 nan 0.000 0.488 58 R N 1.069 121.629 120.500 0.100 0.000 3.333 58 R HA -0.270 3.946 4.340 -0.207 0.000 0.256 58 R C -0.300 176.062 176.300 0.103 0.000 1.010 58 R CA 0.863 57.000 56.100 0.061 0.000 0.680 58 R CB -2.585 27.699 30.300 -0.026 0.000 1.102 58 R HN 0.782 nan 8.270 nan 0.000 0.440 59 F N 1.709 121.725 119.950 0.111 0.000 2.043 59 F HA -0.039 4.358 4.527 -0.216 0.000 0.297 59 F C -0.631 174.998 175.800 -0.285 0.000 1.121 59 F CA 1.819 59.815 58.000 -0.007 0.000 1.199 59 F CB -0.848 38.221 39.000 0.114 0.000 0.968 59 F HN 0.146 nan 8.300 nan 0.000 0.478 60 P HA -0.177 nan 4.420 nan 0.000 0.215 60 P C 1.263 177.970 177.300 -0.988 0.000 1.157 60 P CA 2.297 64.611 63.100 -1.311 0.000 0.868 60 P CB -0.055 31.210 31.700 -0.725 0.000 0.788 61 E N -1.363 118.526 120.200 -0.519 0.000 2.106 61 E HA -0.107 4.119 4.350 -0.207 0.000 0.192 61 E C 1.908 178.314 176.600 -0.324 0.000 0.984 61 E CA 1.469 57.656 56.400 -0.355 0.000 0.806 61 E CB -0.813 28.766 29.700 -0.203 0.000 0.750 61 E HN 0.233 nan 8.360 nan 0.000 0.458 62 T N 0.167 114.522 114.554 -0.332 0.000 2.698 62 T HA -0.108 4.118 4.350 -0.207 0.000 0.260 62 T C 2.068 176.578 174.700 -0.317 0.000 1.044 62 T CA 1.148 63.094 62.100 -0.256 0.000 1.149 62 T CB -0.347 68.410 68.868 -0.185 0.000 0.864 62 T HN -0.039 nan 8.240 nan 0.000 0.419 63 V N 1.779 121.368 119.914 -0.542 0.000 2.324 63 V HA -0.153 3.843 4.120 -0.207 0.000 0.250 63 V C 2.434 178.367 176.094 -0.268 0.000 1.060 63 V CA 1.515 63.535 62.300 -0.467 0.000 1.042 63 V CB -0.713 30.678 31.823 -0.720 0.000 0.650 63 V HN 0.309 nan 8.190 nan 0.000 0.450 64 L N 0.524 121.524 121.223 -0.372 0.000 2.056 64 L HA -0.008 4.207 4.340 -0.207 0.000 0.207 64 L C 2.432 179.243 176.870 -0.098 0.000 1.078 64 L CA 2.242 56.955 54.840 -0.211 0.000 0.749 64 L CB -0.896 40.978 42.059 -0.308 0.000 0.901 64 L HN 0.205 nan 8.230 nan 0.000 0.433 65 A N -0.281 122.470 122.820 -0.115 0.000 1.877 65 A HA -0.225 3.971 4.320 -0.207 0.000 0.216 65 A C 2.411 180.021 177.584 0.042 0.000 1.186 65 A CA 1.813 53.826 52.037 -0.041 0.000 0.620 65 A CB -0.593 18.372 19.000 -0.058 0.000 0.822 65 A HN 0.479 nan 8.150 nan 0.000 0.443 66 R N -1.169 119.361 120.500 0.050 0.000 2.103 66 R HA -0.206 4.010 4.340 -0.207 0.000 0.242 66 R C 2.369 178.861 176.300 0.319 0.000 1.142 66 R CA 1.484 57.718 56.100 0.223 0.000 0.960 66 R CB -1.094 29.256 30.300 0.084 0.000 0.858 66 R HN 0.671 nan 8.270 nan 0.000 0.439 67 c N 0.232 118.934 118.600 0.170 0.000 2.396 67 c HA -0.170 4.276 4.570 -0.207 0.000 0.281 67 c C 2.687 176.865 174.090 0.146 0.000 1.208 67 c CA 1.275 57.695 56.329 0.151 0.000 1.754 67 c CB -0.898 41.672 42.510 0.099 0.000 2.044 67 c HN 0.364 nan 8.230 nan 0.000 0.449 68 V N 1.366 121.335 119.914 0.093 0.000 2.250 68 V HA -0.334 3.662 4.120 -0.207 0.000 0.253 68 V C 2.462 178.610 176.094 0.089 0.000 1.065 68 V CA 2.715 65.058 62.300 0.072 0.000 1.039 68 V CB -0.963 30.883 31.823 0.038 0.000 0.647 68 V HN 0.669 nan 8.190 nan 0.000 0.446 69 K N -1.010 119.462 120.400 0.121 0.000 1.991 69 K HA -0.257 3.939 4.320 -0.207 0.000 0.212 69 K C 2.245 178.896 176.600 0.085 0.000 1.049 69 K CA 2.184 58.540 56.287 0.115 0.000 0.932 69 K CB -0.508 32.099 32.500 0.178 0.000 0.717 69 K HN 0.481 nan 8.250 nan 0.000 0.441 70 Y N 1.644 121.942 120.300 -0.004 0.000 2.114 70 Y HA -0.306 4.123 4.550 -0.202 0.000 0.282 70 Y C 2.495 178.403 175.900 0.014 0.000 1.165 70 Y CA 2.645 60.688 58.100 -0.095 0.000 1.148 70 Y CB -0.558 37.779 38.460 -0.206 0.000 0.972 70 Y HN 0.413 nan 8.280 nan 0.000 0.504 71 T N -2.515 112.173 114.554 0.222 0.000 2.881 71 T HA -0.187 4.039 4.350 -0.207 0.000 0.270 71 T C 1.482 176.202 174.700 0.033 0.000 1.068 71 T CA 1.647 63.821 62.100 0.123 0.000 1.131 71 T CB -0.398 68.518 68.868 0.080 0.000 0.871 71 T HN 0.512 nan 8.240 nan 0.000 0.479 72 E N 0.976 121.178 120.200 0.004 0.000 2.028 72 E HA 0.027 4.253 4.350 -0.207 0.000 0.190 72 E C 2.132 178.666 176.600 -0.109 0.000 0.984 72 E CA 1.244 57.621 56.400 -0.038 0.000 0.800 72 E CB -0.312 29.373 29.700 -0.026 0.000 0.758 72 E HN 0.533 nan 8.360 nan 0.000 0.448 73 I N 0.183 120.627 120.570 -0.210 0.000 2.202 73 I HA -0.187 3.859 4.170 -0.207 0.000 0.242 73 I C 0.582 176.433 176.117 -0.444 0.000 1.091 73 I CA 1.093 62.161 61.300 -0.387 0.000 1.368 73 I CB -0.224 37.373 38.000 -0.672 0.000 1.058 73 I HN 0.027 nan 8.210 nan 0.000 0.410 74 H N 1.653 120.542 119.070 -0.303 0.000 2.641 74 H HA 0.173 4.608 4.556 -0.201 0.000 0.295 74 H C -1.648 173.631 175.328 -0.082 0.000 1.070 74 H CA -1.892 54.018 56.048 -0.230 0.000 1.257 74 H CB 0.477 30.008 29.762 -0.386 0.000 1.393 74 H HN 0.004 nan 8.280 nan 0.000 0.464 75 P HA -0.187 nan 4.420 nan 0.000 0.222 75 P C 1.030 178.383 177.300 0.088 0.000 1.147 75 P CA 0.979 64.109 63.100 0.049 0.000 0.790 75 P CB 0.564 32.279 31.700 0.026 0.000 0.780 76 E N -0.868 119.398 120.200 0.111 0.000 2.502 76 E HA -0.015 4.211 4.350 -0.207 0.000 0.194 76 E C 1.050 177.771 176.600 0.203 0.000 1.062 76 E CA 0.447 56.925 56.400 0.131 0.000 0.867 76 E CB -0.516 29.242 29.700 0.096 0.000 0.888 76 E HN 0.203 nan 8.360 nan 0.000 0.510 77 M N 1.476 121.178 119.600 0.170 0.000 2.560 77 M HA 0.188 4.544 4.480 -0.207 0.000 0.297 77 M C 1.276 177.588 176.300 0.019 0.000 1.201 77 M CA 0.103 55.474 55.300 0.118 0.000 0.973 77 M CB -0.089 32.634 32.600 0.205 0.000 1.401 77 M HN 0.164 nan 8.290 nan 0.000 0.497 78 R N 0.039 120.581 120.500 0.070 0.000 2.275 78 R HA -0.018 4.198 4.340 -0.207 0.000 0.199 78 R C 1.503 177.822 176.300 0.032 0.000 0.989 78 R CA 0.804 56.927 56.100 0.039 0.000 1.016 78 R CB -0.803 29.528 30.300 0.053 0.000 0.918 78 R HN 0.492 nan 8.270 nan 0.000 0.473 79 H N 0.506 119.604 119.070 0.047 0.000 2.524 79 H HA 0.116 4.547 4.556 -0.208 0.000 0.282 79 H C 0.098 175.452 175.328 0.044 0.000 1.016 79 H CA 0.106 56.178 56.048 0.039 0.000 1.270 79 H CB -0.316 29.465 29.762 0.032 0.000 1.394 79 H HN -0.082 nan 8.280 nan 0.000 0.568 80 V N 3.318 122.920 119.914 -0.521 0.000 2.521 80 V HA -0.046 3.949 4.120 -0.207 0.000 0.286 80 V C 0.610 176.651 176.094 -0.088 0.000 1.034 80 V CA -0.030 62.070 62.300 -0.332 0.000 1.045 80 V CB 1.246 32.888 31.823 -0.302 0.000 0.974 80 V HN 0.402 nan 8.190 nan 0.000 0.480 81 D N 3.857 124.243 120.400 -0.022 0.000 2.274 81 D HA 0.132 4.647 4.640 -0.207 0.000 0.239 81 D C 0.702 177.025 176.300 0.037 0.000 1.104 81 D CA -0.449 53.561 54.000 0.017 0.000 0.840 81 D CB 1.783 42.604 40.800 0.034 0.000 1.100 81 D HN 0.576 nan 8.370 nan 0.000 0.477 82 c N 2.930 121.558 118.600 0.047 0.000 2.446 82 c HA -0.126 4.320 4.570 -0.207 0.000 0.277 82 c C 2.464 176.627 174.090 0.122 0.000 1.275 82 c CA 0.515 56.889 56.329 0.074 0.000 1.727 82 c CB -0.646 41.901 42.510 0.062 0.000 2.010 82 c HN 0.739 nan 8.230 nan 0.000 0.486 83 Q N 1.498 121.365 119.800 0.111 0.000 2.152 83 Q HA -0.159 4.057 4.340 -0.207 0.000 0.206 83 Q C 2.157 178.251 176.000 0.157 0.000 0.985 83 Q CA 2.379 58.277 55.803 0.158 0.000 0.863 83 Q CB -0.471 28.333 28.738 0.110 0.000 0.904 83 Q HN 0.613 nan 8.270 nan 0.000 0.422 84 S N -0.931 114.828 115.700 0.099 0.000 2.348 84 S HA -0.143 4.202 4.470 -0.207 0.000 0.221 84 S C 1.904 176.550 174.600 0.076 0.000 1.033 84 S CA 1.241 59.483 58.200 0.069 0.000 1.010 84 S CB -0.564 62.665 63.200 0.049 0.000 0.891 84 S HN 0.295 nan 8.310 nan 0.000 0.442 85 V N 1.835 121.810 119.914 0.102 0.000 2.220 85 V HA -0.275 3.721 4.120 -0.207 0.000 0.250 85 V C 1.939 178.156 176.094 0.205 0.000 1.056 85 V CA 2.153 64.529 62.300 0.128 0.000 1.016 85 V CB -0.891 31.008 31.823 0.126 0.000 0.639 85 V HN 0.736 nan 8.190 nan 0.000 0.446 86 W N 1.197 122.539 121.300 0.070 0.000 2.290 86 W HA -0.299 4.233 4.660 -0.214 0.000 0.323 86 W C 2.210 178.777 176.519 0.081 0.000 1.260 86 W CA 2.335 59.714 57.345 0.056 0.000 1.266 86 W CB -0.347 29.098 29.460 -0.025 0.000 1.149 86 W HN 0.388 nan 8.180 nan 0.000 0.482 87 D N 0.345 120.604 120.400 -0.235 0.000 2.097 87 D HA -0.156 4.359 4.640 -0.207 0.000 0.195 87 D C 2.393 178.554 176.300 -0.231 0.000 0.989 87 D CA 2.051 55.869 54.000 -0.304 0.000 0.827 87 D CB -1.029 39.707 40.800 -0.105 0.000 0.966 87 D HN 0.202 nan 8.370 nan 0.000 0.456 88 A N 0.794 123.556 122.820 -0.097 0.000 1.884 88 A HA -0.246 3.950 4.320 -0.207 0.000 0.219 88 A C 2.151 179.721 177.584 -0.023 0.000 1.197 88 A CA 1.328 53.334 52.037 -0.052 0.000 0.637 88 A CB -1.092 17.907 19.000 -0.003 0.000 0.827 88 A HN 0.163 nan 8.150 nan 0.000 0.450 89 F N 0.450 120.306 119.950 -0.157 0.000 2.026 89 F HA -0.163 4.238 4.527 -0.210 0.000 0.296 89 F C 2.324 178.013 175.800 -0.186 0.000 1.133 89 F CA 2.013 59.956 58.000 -0.095 0.000 1.188 89 F CB -0.629 38.305 39.000 -0.111 0.000 0.968 89 F HN 0.157 nan 8.300 nan 0.000 0.476 90 K N -0.405 119.703 120.400 -0.488 0.000 2.052 90 K HA -0.238 3.958 4.320 -0.207 0.000 0.215 90 K C 2.150 178.414 176.600 -0.559 0.000 1.053 90 K CA 1.707 57.511 56.287 -0.804 0.000 0.934 90 K CB -1.139 30.727 32.500 -1.056 0.000 0.717 90 K HN 0.459 nan 8.250 nan 0.000 0.450 91 G N -0.091 108.499 108.800 -0.351 0.000 2.559 91 G HA2 -0.143 3.693 3.960 -0.207 0.000 0.216 91 G HA3 -0.143 3.693 3.960 -0.207 0.000 0.216 91 G C 1.407 176.199 174.900 -0.179 0.000 1.126 91 G CA 0.806 45.760 45.100 -0.243 0.000 0.778 91 G HN 0.394 nan 8.290 nan 0.000 0.543 92 A N 0.587 123.334 122.820 -0.121 0.000 1.968 92 A HA 0.230 4.426 4.320 -0.207 0.000 0.217 92 A C 1.919 179.462 177.584 -0.068 0.000 1.169 92 A CA 1.539 53.461 52.037 -0.191 0.000 0.638 92 A CB -0.296 18.385 19.000 -0.532 0.000 0.812 92 A HN 0.826 nan 8.150 nan 0.000 0.446 93 F N -3.252 116.652 119.950 -0.075 0.000 2.819 93 F HA 0.492 4.899 4.527 -0.199 0.000 0.325 93 F C 0.106 175.927 175.800 0.036 0.000 1.041 93 F CA -1.077 56.936 58.000 0.022 0.000 1.184 93 F CB 0.258 39.375 39.000 0.195 0.000 1.019 93 F HN -0.189 nan 8.300 nan 0.000 0.590 94 I N 2.741 122.915 120.570 -0.660 0.000 2.683 94 I HA 0.006 4.052 4.170 -0.207 0.000 0.286 94 I C 1.048 177.073 176.117 -0.153 0.000 1.175 94 I CA 0.622 61.652 61.300 -0.450 0.000 1.429 94 I CB 0.190 37.894 38.000 -0.493 0.000 1.371 94 I HN 0.514 nan 8.210 nan 0.000 0.569 95 S N 3.241 118.907 115.700 -0.057 0.000 3.561 95 S HA -0.195 4.150 4.470 -0.207 0.000 0.318 95 S C 0.194 174.870 174.600 0.127 0.000 1.181 95 S CA 0.869 59.069 58.200 0.000 0.000 0.916 95 S CB -1.051 62.120 63.200 -0.049 0.000 0.966 95 S HN 0.663 nan 8.310 nan 0.000 0.550 96 K N 1.037 121.534 120.400 0.162 0.000 2.259 96 K HA 0.376 4.572 4.320 -0.207 0.000 0.252 96 K C -0.011 176.760 176.600 0.286 0.000 0.936 96 K CA -0.867 55.570 56.287 0.250 0.000 0.810 96 K CB 0.847 33.434 32.500 0.145 0.000 1.143 96 K HN 0.275 nan 8.250 nan 0.000 0.427 97 H N 4.785 123.972 119.070 0.196 0.000 3.070 97 H HA 0.003 4.435 4.556 -0.208 0.000 0.313 97 H C -1.750 173.611 175.328 0.055 0.000 0.997 97 H CA -0.964 55.159 56.048 0.124 0.000 1.438 97 H CB 1.070 30.791 29.762 -0.070 0.000 1.455 97 H HN 0.375 nan 8.280 nan 0.000 0.575 98 P HA -0.009 nan 4.420 nan 0.000 0.242 98 P C 0.547 177.746 177.300 -0.168 0.000 1.197 98 P CA 0.425 63.443 63.100 -0.137 0.000 0.765 98 P CB -0.151 31.374 31.700 -0.292 0.000 0.936 99 c N -0.851 117.785 118.600 0.059 0.000 2.884 99 c HA 0.261 4.706 4.570 -0.207 0.000 0.287 99 c C 1.023 175.147 174.090 0.058 0.000 1.310 99 c CA -0.024 56.326 56.329 0.035 0.000 1.725 99 c CB -1.359 41.183 42.510 0.053 0.000 2.060 99 c HN 0.168 nan 8.230 nan 0.000 0.618 100 D N 1.138 121.593 120.400 0.092 0.000 2.963 100 D HA 0.238 4.754 4.640 -0.207 0.000 0.361 100 D C -0.266 176.054 176.300 0.034 0.000 1.317 100 D CA -0.007 54.001 54.000 0.014 0.000 0.832 100 D CB -0.161 40.605 40.800 -0.057 0.000 1.135 100 D HN 0.068 nan 8.370 nan 0.000 0.476 101 I N 1.632 122.230 120.570 0.047 0.000 2.353 101 I HA 0.292 4.338 4.170 -0.207 0.000 0.293 101 I C 1.059 177.220 176.117 0.075 0.000 0.992 101 I CA -0.430 60.909 61.300 0.065 0.000 1.268 101 I CB 1.004 39.071 38.000 0.111 0.000 1.387 101 I HN 0.126 nan 8.210 nan 0.000 0.478 102 T N 1.965 116.556 114.554 0.062 0.000 2.942 102 T HA 0.384 4.610 4.350 -0.207 0.000 0.289 102 T C 0.972 175.750 174.700 0.131 0.000 1.044 102 T CA -0.684 61.462 62.100 0.077 0.000 1.023 102 T CB 2.135 71.027 68.868 0.039 0.000 1.123 102 T HN 0.519 nan 8.240 nan 0.000 0.512 103 E N 1.206 121.484 120.200 0.130 0.000 2.097 103 E HA -0.234 3.992 4.350 -0.207 0.000 0.196 103 E C 1.681 178.351 176.600 0.118 0.000 1.000 103 E CA 1.645 58.132 56.400 0.145 0.000 0.804 103 E CB -0.292 29.454 29.700 0.076 0.000 0.740 103 E HN 0.812 nan 8.360 nan 0.000 0.454 104 E N 0.960 121.197 120.200 0.061 0.000 2.160 104 E HA -0.166 4.060 4.350 -0.207 0.000 0.195 104 E C 1.746 178.354 176.600 0.014 0.000 0.991 104 E CA 1.173 57.593 56.400 0.034 0.000 0.810 104 E CB -0.072 29.637 29.700 0.015 0.000 0.742 104 E HN 0.213 nan 8.360 nan 0.000 0.466 105 D N -0.621 119.770 120.400 -0.015 0.000 2.178 105 D HA -0.153 4.363 4.640 -0.207 0.000 0.201 105 D C 1.261 177.451 176.300 -0.184 0.000 0.980 105 D CA 1.023 54.950 54.000 -0.121 0.000 0.842 105 D CB -0.113 40.563 40.800 -0.207 0.000 0.948 105 D HN 0.376 nan 8.370 nan 0.000 0.472 106 Y N 0.476 120.797 120.300 0.035 0.000 2.544 106 Y HA -0.016 4.428 4.550 -0.177 0.000 0.286 106 Y C 2.430 178.303 175.900 -0.045 0.000 1.141 106 Y CA 0.104 58.202 58.100 -0.003 0.000 1.299 106 Y CB 0.310 38.759 38.460 -0.018 0.000 1.030 106 Y HN -0.154 nan 8.280 nan 0.000 0.543 107 Q N 0.321 120.169 119.800 0.080 0.000 2.119 107 Q HA -0.103 4.113 4.340 -0.207 0.000 0.201 107 Q C -0.677 175.335 176.000 0.020 0.000 0.972 107 Q CA 1.286 57.112 55.803 0.037 0.000 0.847 107 Q CB -1.438 27.313 28.738 0.022 0.000 0.903 107 Q HN 0.373 nan 8.270 nan 0.000 0.433 108 P HA -0.171 nan 4.420 nan 0.000 0.214 108 P C 1.594 178.899 177.300 0.008 0.000 1.163 108 P CA 0.923 64.025 63.100 0.004 0.000 0.889 108 P CB -0.192 31.502 31.700 -0.010 0.000 0.790 109 L N -1.453 119.778 121.223 0.014 0.000 2.042 109 L HA -0.183 4.032 4.340 -0.207 0.000 0.210 109 L C 2.104 178.960 176.870 -0.024 0.000 1.076 109 L CA 2.113 56.950 54.840 -0.005 0.000 0.749 109 L CB -1.152 40.891 42.059 -0.027 0.000 0.893 109 L HN -0.099 nan 8.230 nan 0.000 0.432 110 M N -0.772 118.814 119.600 -0.024 0.000 2.213 110 M HA -0.203 4.153 4.480 -0.207 0.000 0.263 110 M C 2.192 178.481 176.300 -0.019 0.000 1.062 110 M CA 1.613 56.883 55.300 -0.049 0.000 1.105 110 M CB -0.998 31.571 32.600 -0.051 0.000 1.385 110 M HN 0.327 nan 8.290 nan 0.000 0.417 111 K N 0.410 120.810 120.400 -0.001 0.000 2.031 111 K HA -0.024 4.172 4.320 -0.207 0.000 0.205 111 K C 2.086 178.703 176.600 0.029 0.000 1.049 111 K CA 0.950 57.245 56.287 0.013 0.000 0.939 111 K CB -0.229 32.279 32.500 0.014 0.000 0.717 111 K HN 0.253 nan 8.250 nan 0.000 0.438 112 L N 0.181 121.419 121.223 0.026 0.000 2.131 112 L HA -0.103 4.113 4.340 -0.207 0.000 0.210 112 L C 2.177 179.069 176.870 0.036 0.000 1.092 112 L CA 1.179 56.043 54.840 0.040 0.000 0.759 112 L CB -0.407 41.670 42.059 0.030 0.000 0.903 112 L HN 0.312 nan 8.230 nan 0.000 0.435 113 G N -1.383 107.421 108.800 0.007 0.000 3.088 113 G HA2 -0.034 3.802 3.960 -0.207 0.000 0.212 113 G HA3 -0.034 3.802 3.960 -0.207 0.000 0.212 113 G C 0.560 175.467 174.900 0.011 0.000 1.173 113 G CA -0.177 44.915 45.100 -0.013 0.000 0.779 113 G HN 0.121 nan 8.290 nan 0.000 0.540 114 T N 1.069 115.649 114.554 0.043 0.000 2.866 114 T HA 0.183 4.409 4.350 -0.207 0.000 0.293 114 T C -0.096 174.645 174.700 0.069 0.000 1.005 114 T CA 0.916 63.044 62.100 0.047 0.000 1.162 114 T CB 0.599 69.496 68.868 0.048 0.000 0.968 114 T HN 0.354 nan 8.240 nan 0.000 0.530 115 Q N 1.827 121.656 119.800 0.048 0.000 2.295 115 Q HA 0.326 4.542 4.340 -0.207 0.000 0.268 115 Q C -0.959 175.058 176.000 0.029 0.000 1.010 115 Q CA -0.750 55.085 55.803 0.052 0.000 0.856 115 Q CB 1.719 30.487 28.738 0.051 0.000 1.349 115 Q HN 0.741 nan 8.270 nan 0.000 0.412 116 T N -0.517 114.042 114.554 0.007 0.000 2.743 116 T HA 0.465 4.691 4.350 -0.207 0.000 0.293 116 T C -0.277 174.373 174.700 -0.082 0.000 0.945 116 T CA -0.628 61.452 62.100 -0.033 0.000 1.030 116 T CB 1.268 70.112 68.868 -0.040 0.000 0.912 116 T HN 0.277 nan 8.240 nan 0.000 0.483 117 V N 4.929 124.773 119.914 -0.116 0.000 2.435 117 V HA 0.473 4.469 4.120 -0.207 0.000 0.290 117 V C -2.431 173.497 176.094 -0.277 0.000 1.030 117 V CA -2.631 59.505 62.300 -0.272 0.000 0.881 117 V CB 1.128 32.914 31.823 -0.062 0.000 0.983 117 V HN 0.767 nan 8.190 nan 0.000 0.445 118 P HA -0.019 nan 4.420 nan 0.000 0.255 118 P C 0.879 178.114 177.300 -0.109 0.000 1.161 118 P CA 0.364 63.345 63.100 -0.199 0.000 0.768 118 P CB -0.032 31.559 31.700 -0.182 0.000 0.746 119 c N 1.667 120.222 118.600 -0.076 0.000 2.481 119 c HA -0.021 4.425 4.570 -0.207 0.000 0.275 119 c C 1.598 175.665 174.090 -0.039 0.000 1.419 119 c CA 0.373 56.654 56.329 -0.080 0.000 1.773 119 c CB -1.347 41.118 42.510 -0.074 0.000 1.862 119 c HN 0.555 nan 8.230 nan 0.000 0.530 120 N N 0.683 119.388 118.700 0.008 0.000 2.336 120 N HA 0.021 4.637 4.740 -0.207 0.000 0.189 120 N C 0.516 176.098 175.510 0.120 0.000 1.113 120 N CA 0.268 53.346 53.050 0.047 0.000 0.858 120 N CB -0.440 38.078 38.487 0.051 0.000 0.970 120 N HN 0.594 nan 8.380 nan 0.000 0.471 121 K N 0.563 121.064 120.400 0.168 0.000 2.896 121 K HA 0.403 4.599 4.320 -0.207 0.000 0.210 121 K C -0.509 176.307 176.600 0.360 0.000 1.116 121 K CA -0.197 56.269 56.287 0.299 0.000 1.050 121 K CB 0.844 33.618 32.500 0.457 0.000 0.812 121 K HN 0.101 nan 8.250 nan 0.000 0.462 122 I N 1.945 122.645 120.570 0.216 0.000 2.342 122 I HA 0.151 4.197 4.170 -0.207 0.000 0.291 122 I C -0.767 175.483 176.117 0.221 0.000 1.010 122 I CA -1.037 60.375 61.300 0.187 0.000 1.308 122 I CB 1.044 38.964 38.000 -0.133 0.000 1.400 122 I HN 0.021 nan 8.210 nan 0.000 0.488 123 L N 8.665 130.090 121.223 0.335 0.000 2.277 123 L HA 0.447 4.663 4.340 -0.207 0.000 0.284 123 L C -0.521 176.563 176.870 0.357 0.000 1.028 123 L CA -0.106 54.897 54.840 0.272 0.000 0.835 123 L CB 0.561 42.798 42.059 0.297 0.000 1.215 123 L HN 0.402 nan 8.230 nan 0.000 0.425 124 L N 5.366 126.715 121.223 0.210 0.000 2.436 124 L HA 0.410 4.625 4.340 -0.207 0.000 0.265 124 L C -0.371 176.556 176.870 0.095 0.000 1.168 124 L CA -0.307 54.622 54.840 0.148 0.000 0.815 124 L CB 0.600 42.702 42.059 0.073 0.000 1.109 124 L HN 0.694 nan 8.230 nan 0.000 0.462 125 W N 0.980 122.236 121.300 -0.072 0.000 3.118 125 W HA 0.572 5.251 4.660 0.031 0.000 0.328 125 W C -1.561 174.862 176.519 -0.160 0.000 1.239 125 W CA -0.965 56.283 57.345 -0.160 0.000 1.176 125 W CB 1.519 30.908 29.460 -0.119 0.000 1.433 125 W HN 0.384 nan 8.180 nan 0.000 0.562 126 S N 2.026 117.791 115.700 0.108 0.000 2.756 126 S HA 0.495 4.841 4.470 -0.207 0.000 0.303 126 S C -0.034 174.707 174.600 0.236 0.000 1.135 126 S CA -0.380 57.828 58.200 0.014 0.000 1.066 126 S CB 0.427 63.596 63.200 -0.051 0.000 1.008 126 S HN 0.598 nan 8.310 nan 0.000 0.482 127 R N 1.545 122.249 120.500 0.339 0.000 3.776 127 R HA -0.152 4.064 4.340 -0.207 0.000 0.312 127 R C -0.412 175.983 176.300 0.158 0.000 1.181 127 R CA 0.998 57.228 56.100 0.216 0.000 0.836 127 R CB -2.314 28.027 30.300 0.069 0.000 1.324 127 R HN 0.620 nan 8.270 nan 0.000 0.501 128 I N -0.943 119.733 120.570 0.176 0.000 2.814 128 I HA 0.191 4.236 4.170 -0.207 0.000 0.329 128 I C 1.273 177.035 176.117 -0.591 0.000 1.451 128 I CA -0.394 60.838 61.300 -0.113 0.000 0.830 128 I CB 0.240 38.212 38.000 -0.046 0.000 1.945 128 I HN 0.174 nan 8.210 nan 0.000 0.572 129 K N 0.696 120.552 120.400 -0.906 0.000 2.032 129 K HA -0.261 3.935 4.320 -0.207 0.000 0.218 129 K C 1.091 177.048 176.600 -1.072 0.000 1.054 129 K CA 2.745 58.066 56.287 -1.610 0.000 0.941 129 K CB 0.064 32.111 32.500 -0.754 0.000 0.720 129 K HN 0.439 nan 8.250 nan 0.000 0.449 130 D N 0.525 120.619 120.400 -0.510 0.000 2.097 130 D HA -0.145 4.371 4.640 -0.207 0.000 0.195 130 D C 1.883 178.068 176.300 -0.192 0.000 0.989 130 D CA 0.816 54.656 54.000 -0.266 0.000 0.827 130 D CB -0.142 40.578 40.800 -0.133 0.000 0.966 130 D HN 0.181 nan 8.370 nan 0.000 0.456 131 L N 0.503 121.618 121.223 -0.180 0.000 1.989 131 L HA -0.229 3.987 4.340 -0.207 0.000 0.211 131 L C 2.246 179.092 176.870 -0.040 0.000 1.071 131 L CA 1.576 56.382 54.840 -0.057 0.000 0.749 131 L CB -0.491 41.545 42.059 -0.039 0.000 0.890 131 L HN 0.024 nan 8.230 nan 0.000 0.431 132 A N -0.661 122.003 122.820 -0.260 0.000 1.892 132 A HA -0.296 3.900 4.320 -0.207 0.000 0.218 132 A C 1.863 179.458 177.584 0.018 0.000 1.188 132 A CA 2.098 54.023 52.037 -0.187 0.000 0.631 132 A CB -1.084 17.500 19.000 -0.694 0.000 0.822 132 A HN 0.668 nan 8.150 nan 0.000 0.447 133 H N -1.210 117.791 119.070 -0.114 0.000 2.363 133 H HA -0.076 4.339 4.556 -0.236 0.000 0.301 133 H C 2.400 177.750 175.328 0.035 0.000 1.074 133 H CA 1.219 57.259 56.048 -0.014 0.000 1.354 133 H CB -0.063 29.678 29.762 -0.035 0.000 1.397 133 H HN 0.593 nan 8.280 nan 0.000 0.516 134 Q N 0.262 120.149 119.800 0.145 0.000 2.135 134 Q HA -0.175 4.041 4.340 -0.207 0.000 0.204 134 Q C 1.939 178.019 176.000 0.133 0.000 0.981 134 Q CA 1.580 57.448 55.803 0.109 0.000 0.856 134 Q CB -0.173 28.613 28.738 0.080 0.000 0.902 134 Q HN 0.462 nan 8.270 nan 0.000 0.425 135 F N 1.286 121.267 119.950 0.051 0.000 2.069 135 F HA -0.273 4.124 4.527 -0.216 0.000 0.298 135 F C 2.477 178.299 175.800 0.037 0.000 1.113 135 F CA 1.819 59.858 58.000 0.065 0.000 1.214 135 F CB -0.313 38.810 39.000 0.206 0.000 0.978 135 F HN 0.116 nan 8.300 nan 0.000 0.474 136 T N -2.086 112.440 114.554 -0.047 0.000 2.951 136 T HA -0.193 4.032 4.350 -0.207 0.000 0.268 136 T C 1.749 176.313 174.700 -0.226 0.000 1.073 136 T CA 1.246 63.183 62.100 -0.271 0.000 1.134 136 T CB -0.576 68.257 68.868 -0.058 0.000 0.884 136 T HN 0.486 nan 8.240 nan 0.000 0.479 137 Q N 0.529 120.272 119.800 -0.095 0.000 2.291 137 Q HA -0.019 4.197 4.340 -0.207 0.000 0.206 137 Q C 2.076 178.008 176.000 -0.114 0.000 0.976 137 Q CA 0.811 56.569 55.803 -0.075 0.000 0.875 137 Q CB -0.363 28.367 28.738 -0.013 0.000 0.927 137 Q HN 0.511 nan 8.270 nan 0.000 0.450 138 V N 0.907 120.721 119.914 -0.167 0.000 2.261 138 V HA -0.242 3.753 4.120 -0.207 0.000 0.246 138 V C 1.617 177.618 176.094 -0.155 0.000 1.047 138 V CA 2.282 64.488 62.300 -0.156 0.000 1.015 138 V CB -0.341 31.371 31.823 -0.185 0.000 0.642 138 V HN 0.674 nan 8.190 nan 0.000 0.446 139 Q N -1.503 118.171 119.800 -0.209 0.000 1.950 139 Q HA 0.260 4.476 4.340 -0.207 0.000 0.207 139 Q C 0.035 175.920 176.000 -0.192 0.000 0.813 139 Q CA -0.388 55.317 55.803 -0.164 0.000 0.989 139 Q CB 0.291 28.948 28.738 -0.135 0.000 1.241 139 Q HN 0.528 nan 8.270 nan 0.000 0.418 140 R N 0.921 121.258 120.500 -0.271 0.000 3.422 140 R HA -0.161 4.055 4.340 -0.207 0.000 0.267 140 R C -0.325 175.737 176.300 -0.396 0.000 1.074 140 R CA 0.864 56.742 56.100 -0.370 0.000 0.718 140 R CB -1.707 28.457 30.300 -0.227 0.000 1.157 140 R HN 0.369 nan 8.270 nan 0.000 0.440 141 D N 0.029 120.192 120.400 -0.395 0.000 2.310 141 D HA -0.043 4.473 4.640 -0.207 0.000 0.212 141 D C 0.786 176.990 176.300 -0.160 0.000 0.965 141 D CA 1.463 55.317 54.000 -0.243 0.000 0.879 141 D CB 0.199 40.841 40.800 -0.263 0.000 0.921 141 D HN 0.421 nan 8.370 nan 0.000 0.510 142 M N -1.117 118.297 119.600 -0.310 0.000 2.643 142 M HA 0.311 4.667 4.480 -0.207 0.000 0.276 142 M C -1.597 174.400 176.300 -0.504 0.000 1.200 142 M CA -0.622 54.593 55.300 -0.140 0.000 0.863 142 M CB 2.352 35.075 32.600 0.204 0.000 1.711 142 M HN -0.342 nan 8.290 nan 0.000 0.492 143 F N 0.192 120.291 119.950 0.248 0.000 2.529 143 F HA 0.647 5.041 4.527 -0.221 0.000 0.320 143 F C 0.612 176.692 175.800 0.467 0.000 1.118 143 F CA -0.687 57.500 58.000 0.311 0.000 0.915 143 F CB 2.103 41.282 39.000 0.298 0.000 1.161 143 F HN 0.566 nan 8.300 nan 0.000 0.445 144 T N -0.464 114.413 114.554 0.538 0.000 2.923 144 T HA 0.292 4.518 4.350 -0.207 0.000 0.281 144 T C 0.874 175.665 174.700 0.153 0.000 0.995 144 T CA -0.732 61.685 62.100 0.527 0.000 0.985 144 T CB 1.159 70.415 68.868 0.647 0.000 1.114 144 T HN 0.515 nan 8.240 nan 0.000 0.548 145 L N 0.462 121.518 121.223 -0.279 0.000 2.137 145 L HA -0.044 4.172 4.340 -0.207 0.000 0.213 145 L C 2.119 178.979 176.870 -0.017 0.000 1.085 145 L CA 1.932 56.416 54.840 -0.595 0.000 0.760 145 L CB -1.194 40.614 42.059 -0.418 0.000 0.893 145 L HN 0.795 nan 8.230 nan 0.000 0.434 146 E N -1.117 119.223 120.200 0.234 0.000 2.474 146 E HA -0.038 4.188 4.350 -0.207 0.000 0.194 146 E C 1.500 178.261 176.600 0.269 0.000 1.041 146 E CA 0.350 56.922 56.400 0.287 0.000 0.874 146 E CB -0.048 29.793 29.700 0.236 0.000 0.914 146 E HN 0.480 nan 8.360 nan 0.000 0.498 147 D N 0.343 120.898 120.400 0.258 0.000 2.347 147 D HA -0.052 4.464 4.640 -0.207 0.000 0.213 147 D C 0.681 177.155 176.300 0.290 0.000 0.985 147 D CA 0.621 54.808 54.000 0.312 0.000 0.879 147 D CB -0.054 40.972 40.800 0.375 0.000 0.919 147 D HN 0.227 nan 8.370 nan 0.000 0.526 148 T N -0.817 113.837 114.554 0.166 0.000 2.868 148 T HA 0.106 4.332 4.350 -0.207 0.000 0.292 148 T C 1.402 175.934 174.700 -0.279 0.000 1.028 148 T CA -0.772 61.343 62.100 0.025 0.000 1.059 148 T CB 1.722 70.598 68.868 0.014 0.000 0.991 148 T HN -0.160 nan 8.240 nan 0.000 0.531 149 L N 2.175 123.008 121.223 -0.650 0.000 1.989 149 L HA -0.010 4.206 4.340 -0.207 0.000 0.211 149 L C 2.284 178.960 176.870 -0.325 0.000 1.071 149 L CA 1.660 55.890 54.840 -1.018 0.000 0.749 149 L CB -1.165 40.512 42.059 -0.638 0.000 0.890 149 L HN 0.844 nan 8.230 nan 0.000 0.431 150 L N -0.689 120.445 121.223 -0.149 0.000 2.056 150 L HA -0.092 4.124 4.340 -0.207 0.000 0.207 150 L C 2.514 179.470 176.870 0.144 0.000 1.078 150 L CA 1.252 56.092 54.840 0.001 0.000 0.749 150 L CB -1.310 40.710 42.059 -0.065 0.000 0.901 150 L HN 0.488 nan 8.230 nan 0.000 0.433 151 G N -1.364 107.526 108.800 0.150 0.000 2.421 151 G HA2 -0.312 3.524 3.960 -0.207 0.000 0.217 151 G HA3 -0.312 3.524 3.960 -0.207 0.000 0.217 151 G C 1.485 176.643 174.900 0.430 0.000 1.143 151 G CA 0.412 45.749 45.100 0.395 0.000 0.784 151 G HN 0.368 nan 8.290 nan 0.000 0.541 152 Y N 1.023 121.396 120.300 0.121 0.000 2.263 152 Y HA 0.117 4.537 4.550 -0.218 0.000 0.292 152 Y C 2.465 178.438 175.900 0.122 0.000 1.130 152 Y CA 0.851 59.030 58.100 0.133 0.000 1.179 152 Y CB -0.112 38.400 38.460 0.087 0.000 0.998 152 Y HN 0.079 nan 8.280 nan 0.000 0.532 153 L N -0.151 121.190 121.223 0.196 0.000 2.042 153 L HA -0.248 3.968 4.340 -0.207 0.000 0.210 153 L C 2.570 179.457 176.870 0.028 0.000 1.076 153 L CA 1.572 56.466 54.840 0.090 0.000 0.749 153 L CB -0.764 41.384 42.059 0.148 0.000 0.893 153 L HN 0.384 nan 8.230 nan 0.000 0.432 154 A N -1.719 121.154 122.820 0.089 0.000 2.147 154 A HA -0.042 4.154 4.320 -0.207 0.000 0.211 154 A C 0.648 178.537 177.584 0.509 0.000 1.160 154 A CA -0.169 51.941 52.037 0.123 0.000 0.781 154 A CB -0.249 18.530 19.000 -0.370 0.000 0.842 154 A HN 0.285 nan 8.150 nan 0.000 0.475 155 D N 1.185 121.887 120.400 0.505 0.000 2.531 155 D HA 0.139 4.655 4.640 -0.207 0.000 0.239 155 D C -0.246 176.242 176.300 0.314 0.000 1.144 155 D CA 1.034 55.325 54.000 0.485 0.000 0.869 155 D CB 0.110 41.089 40.800 0.297 0.000 1.160 155 D HN 0.223 nan 8.370 nan 0.000 0.484 156 D N 1.292 121.868 120.400 0.293 0.000 3.041 156 D HA -0.186 4.329 4.640 -0.207 0.000 0.220 156 D C -0.414 176.030 176.300 0.240 0.000 1.157 156 D CA 0.615 54.738 54.000 0.205 0.000 0.876 156 D CB -1.272 39.611 40.800 0.137 0.000 1.107 156 D HN 0.377 nan 8.370 nan 0.000 0.422 157 L N -0.683 120.763 121.223 0.372 0.000 2.313 157 L HA 0.643 4.859 4.340 -0.207 0.000 0.268 157 L C 0.644 177.748 176.870 0.389 0.000 1.010 157 L CA -0.522 54.567 54.840 0.415 0.000 0.814 157 L CB 2.103 44.482 42.059 0.533 0.000 1.304 157 L HN -0.228 nan 8.230 nan 0.000 0.441 158 T N 0.228 114.927 114.554 0.242 0.000 2.886 158 T HA 0.629 4.855 4.350 -0.207 0.000 0.292 158 T C -1.581 172.991 174.700 -0.213 0.000 1.012 158 T CA -0.441 61.608 62.100 -0.084 0.000 0.982 158 T CB 1.318 70.136 68.868 -0.082 0.000 1.018 158 T HN 0.615 nan 8.240 nan 0.000 0.451 159 W N 1.290 122.228 121.300 -0.602 0.000 3.363 159 W HA 0.677 5.196 4.660 -0.236 0.000 0.306 159 W C -1.355 174.760 176.519 -0.673 0.000 1.253 159 W CA -1.288 55.486 57.345 -0.952 0.000 1.195 159 W CB 0.117 28.486 29.460 -1.819 0.000 1.366 159 W HN 0.983 nan 8.180 nan 0.000 0.551 160 c N 1.120 119.534 118.600 -0.310 0.000 3.303 160 c HA 0.990 5.436 4.570 -0.207 0.000 0.340 160 c C 0.368 174.623 174.090 0.274 0.000 1.274 160 c CA 0.038 56.320 56.329 -0.078 0.000 1.234 160 c CB 1.384 43.779 42.510 -0.191 0.000 1.532 160 c HN 1.543 nan 8.230 nan 0.000 0.483 161 G N 0.041 109.085 108.800 0.408 0.000 3.008 161 G HA2 0.785 4.620 3.960 -0.207 0.000 0.181 161 G HA3 0.785 4.620 3.960 -0.207 0.000 0.181 161 G C -1.164 173.824 174.900 0.146 0.000 1.309 161 G CA -0.393 44.841 45.100 0.225 0.000 1.009 161 G HN 0.957 nan 8.290 nan 0.000 0.584 162 E N -1.208 119.063 120.200 0.118 0.000 2.317 162 E HA 0.301 4.527 4.350 -0.207 0.000 0.270 162 E C 0.007 176.703 176.600 0.162 0.000 0.885 162 E CA -0.854 55.620 56.400 0.124 0.000 0.760 162 E CB 2.540 32.290 29.700 0.084 0.000 1.227 162 E HN 0.226 nan 8.360 nan 0.000 0.434 163 F N 2.782 122.759 119.950 0.044 0.000 2.146 163 F HA -0.127 4.275 4.527 -0.208 0.000 0.298 163 F C 1.405 177.240 175.800 0.059 0.000 1.096 163 F CA 1.884 59.935 58.000 0.086 0.000 1.275 163 F CB 0.028 39.140 39.000 0.186 0.000 1.008 163 F HN 0.449 nan 8.300 nan 0.000 0.480 164 D N -0.970 119.366 120.400 -0.107 0.000 2.352 164 D HA 0.113 4.629 4.640 -0.207 0.000 0.232 164 D C 0.552 176.742 176.300 -0.183 0.000 1.055 164 D CA 0.530 54.380 54.000 -0.251 0.000 0.891 164 D CB -0.310 40.442 40.800 -0.080 0.000 0.897 164 D HN 0.182 nan 8.370 nan 0.000 0.529 165 T N -1.424 113.052 114.554 -0.131 0.000 2.827 165 T HA 0.283 4.509 4.350 -0.207 0.000 0.328 165 T C -0.372 174.297 174.700 -0.051 0.000 1.598 165 T CA -0.347 61.711 62.100 -0.069 0.000 1.043 165 T CB 1.110 69.965 68.868 -0.022 0.000 1.447 165 T HN -0.092 nan 8.240 nan 0.000 0.491 166 S N 1.746 117.422 115.700 -0.040 0.000 2.660 166 S HA 0.321 4.667 4.470 -0.207 0.000 0.227 166 S C 0.366 174.962 174.600 -0.006 0.000 0.948 166 S CA -0.392 57.785 58.200 -0.039 0.000 0.948 166 S CB -0.340 62.832 63.200 -0.046 0.000 0.779 166 S HN 0.505 nan 8.310 nan 0.000 0.487 167 K N 1.289 121.702 120.400 0.022 0.000 2.205 167 K HA 0.391 4.587 4.320 -0.207 0.000 0.279 167 K C -0.288 176.352 176.600 0.068 0.000 1.027 167 K CA -0.475 55.851 56.287 0.066 0.000 0.932 167 K CB 1.064 33.610 32.500 0.076 0.000 1.032 167 K HN 0.294 nan 8.250 nan 0.000 0.466 168 I N 2.520 123.146 120.570 0.094 0.000 2.588 168 I HA -0.087 3.959 4.170 -0.207 0.000 0.283 168 I C 0.723 176.777 176.117 -0.105 0.000 1.119 168 I CA -0.048 61.247 61.300 -0.008 0.000 1.419 168 I CB 0.283 38.227 38.000 -0.093 0.000 1.394 168 I HN 0.454 nan 8.210 nan 0.000 0.562 169 N N 6.012 124.638 118.700 -0.124 0.000 2.500 169 N HA 0.106 4.721 4.740 -0.207 0.000 0.236 169 N C -0.021 175.383 175.510 -0.177 0.000 1.022 169 N CA -0.037 52.984 53.050 -0.048 0.000 0.935 169 N CB 0.384 38.904 38.487 0.055 0.000 1.147 169 N HN 0.378 nan 8.380 nan 0.000 0.512 170 Y N 1.066 121.415 120.300 0.080 0.000 2.529 170 Y HA 0.088 4.515 4.550 -0.206 0.000 0.290 170 Y C 1.781 177.711 175.900 0.050 0.000 1.177 170 Y CA 0.228 58.367 58.100 0.064 0.000 1.305 170 Y CB 0.504 39.002 38.460 0.064 0.000 1.047 170 Y HN 0.477 nan 8.280 nan 0.000 0.522 171 Q N -0.189 119.699 119.800 0.147 0.000 2.324 171 Q HA 0.154 4.370 4.340 -0.207 0.000 0.207 171 Q C 0.537 176.586 176.000 0.081 0.000 0.928 171 Q CA 0.873 56.736 55.803 0.099 0.000 0.890 171 Q CB 0.528 29.303 28.738 0.061 0.000 1.001 171 Q HN 0.382 nan 8.270 nan 0.000 0.517 172 S N -1.429 114.333 115.700 0.103 0.000 2.558 172 S HA 0.541 4.886 4.470 -0.207 0.000 0.277 172 S C -0.961 173.770 174.600 0.219 0.000 1.143 172 S CA -0.990 57.297 58.200 0.146 0.000 0.865 172 S CB 1.179 64.470 63.200 0.153 0.000 1.102 172 S HN 0.145 nan 8.310 nan 0.000 0.454 173 c N 1.808 120.482 118.600 0.124 0.000 2.779 173 c HA 0.803 5.248 4.570 -0.207 0.000 0.314 173 c C -2.610 171.351 174.090 -0.216 0.000 1.231 173 c CA -1.400 54.876 56.329 -0.089 0.000 1.652 173 c CB 1.580 43.960 42.510 -0.217 0.000 2.198 173 c HN 0.772 nan 8.230 nan 0.000 0.483 174 P HA 0.107 nan 4.420 nan 0.000 0.266 174 P C -1.092 176.082 177.300 -0.210 0.000 1.195 174 P CA 0.410 63.165 63.100 -0.574 0.000 0.768 174 P CB 0.361 31.551 31.700 -0.850 0.000 0.838 175 D N 2.123 122.481 120.400 -0.071 0.000 2.249 175 D HA 0.017 4.533 4.640 -0.207 0.000 0.246 175 D C 1.116 177.418 176.300 0.004 0.000 1.114 175 D CA -0.544 53.460 54.000 0.007 0.000 0.854 175 D CB 0.302 41.132 40.800 0.050 0.000 1.132 175 D HN 0.435 nan 8.370 nan 0.000 0.461 176 W N 5.911 127.165 121.300 -0.077 0.000 2.274 176 W HA -0.302 4.251 4.660 -0.178 0.000 0.314 176 W C 1.063 177.557 176.519 -0.041 0.000 1.254 176 W CA 1.326 58.633 57.345 -0.063 0.000 1.265 176 W CB -0.012 29.419 29.460 -0.048 0.000 1.141 176 W HN 0.525 nan 8.180 nan 0.000 0.505 177 R N 0.182 120.551 120.500 -0.218 0.000 2.123 177 R HA -0.011 4.205 4.340 -0.207 0.000 0.209 177 R C 2.546 178.730 176.300 -0.193 0.000 1.078 177 R CA 0.915 56.826 56.100 -0.316 0.000 1.028 177 R CB -0.088 30.256 30.300 0.073 0.000 0.939 177 R HN 0.064 nan 8.270 nan 0.000 0.463 178 K N -0.137 120.218 120.400 -0.075 0.000 2.243 178 K HA 0.001 4.197 4.320 -0.207 0.000 0.201 178 K C 0.774 177.357 176.600 -0.029 0.000 1.051 178 K CA 0.990 57.258 56.287 -0.032 0.000 0.970 178 K CB 0.251 32.765 32.500 0.023 0.000 0.755 178 K HN 0.179 nan 8.250 nan 0.000 0.465 179 D N -0.195 120.174 120.400 -0.052 0.000 2.943 179 D HA 0.065 4.581 4.640 -0.207 0.000 0.282 179 D C 0.802 177.038 176.300 -0.107 0.000 1.148 179 D CA 0.765 54.760 54.000 -0.007 0.000 1.006 179 D CB 0.508 41.327 40.800 0.031 0.000 1.168 179 D HN 0.289 nan 8.370 nan 0.000 0.450 180 c N -0.550 117.926 118.600 -0.208 0.000 3.292 180 c HA 0.461 4.907 4.570 -0.207 0.000 0.368 180 c C 1.022 174.945 174.090 -0.278 0.000 1.141 180 c CA -0.495 55.689 56.329 -0.242 0.000 1.194 180 c CB 0.934 43.341 42.510 -0.173 0.000 1.533 180 c HN 0.215 nan 8.230 nan 0.000 0.532 181 S N 0.152 115.656 115.700 -0.326 0.000 2.524 181 S HA 0.061 4.407 4.470 -0.207 0.000 0.216 181 S C 0.462 175.099 174.600 0.062 0.000 0.987 181 S CA 0.352 58.419 58.200 -0.221 0.000 0.909 181 S CB -0.418 62.511 63.200 -0.452 0.000 0.781 181 S HN 0.805 nan 8.310 nan 0.000 0.521 182 N N 3.932 122.619 118.700 -0.021 0.000 2.758 182 N HA 0.162 4.778 4.740 -0.207 0.000 0.293 182 N C -0.539 174.978 175.510 0.011 0.000 1.273 182 N CA -0.068 52.997 53.050 0.026 0.000 1.022 182 N CB -0.072 38.417 38.487 0.002 0.000 1.334 182 N HN 0.731 nan 8.380 nan 0.000 0.519 183 N N -0.945 117.755 118.700 0.001 0.000 2.477 183 N HA 0.348 4.964 4.740 -0.207 0.000 0.284 183 N C -2.302 173.197 175.510 -0.018 0.000 1.182 183 N CA -1.425 51.576 53.050 -0.082 0.000 0.949 183 N CB 1.915 40.287 38.487 -0.192 0.000 1.204 183 N HN -0.297 nan 8.380 nan 0.000 0.526 184 P HA -0.189 nan 4.420 nan 0.000 0.216 184 P C 1.618 178.857 177.300 -0.101 0.000 1.157 184 P CA 1.112 64.229 63.100 0.029 0.000 0.880 184 P CB 0.218 31.759 31.700 -0.264 0.000 0.791 185 V N -0.730 118.842 119.914 -0.571 0.000 2.255 185 V HA -0.189 3.807 4.120 -0.207 0.000 0.243 185 V C 2.409 178.495 176.094 -0.012 0.000 1.038 185 V CA 2.344 64.255 62.300 -0.648 0.000 1.008 185 V CB -1.461 29.929 31.823 -0.722 0.000 0.645 185 V HN 0.124 nan 8.190 nan 0.000 0.449 186 S N -0.010 115.724 115.700 0.055 0.000 2.370 186 S HA -0.175 4.171 4.470 -0.207 0.000 0.226 186 S C 1.991 176.699 174.600 0.180 0.000 1.033 186 S CA 1.561 59.862 58.200 0.169 0.000 1.011 186 S CB -0.268 63.093 63.200 0.269 0.000 0.852 186 S HN 0.351 nan 8.310 nan 0.000 0.457 187 V N 1.173 121.198 119.914 0.184 0.000 2.427 187 V HA -0.124 3.872 4.120 -0.207 0.000 0.248 187 V C 1.808 177.950 176.094 0.079 0.000 1.051 187 V CA 1.589 64.008 62.300 0.198 0.000 1.048 187 V CB -0.700 31.296 31.823 0.288 0.000 0.666 187 V HN 0.531 nan 8.190 nan 0.000 0.456 188 F N -0.209 119.605 119.950 -0.227 0.000 2.102 188 F HA -0.205 4.184 4.527 -0.230 0.000 0.298 188 F C 2.008 177.523 175.800 -0.475 0.000 1.105 188 F CA 1.763 59.312 58.000 -0.752 0.000 1.239 188 F CB -0.328 38.242 39.000 -0.716 0.000 0.991 188 F HN 0.157 nan 8.300 nan 0.000 0.474 189 W N 0.856 122.167 121.300 0.018 0.000 2.418 189 W HA -0.081 4.415 4.660 -0.274 0.000 0.292 189 W C 2.629 179.045 176.519 -0.173 0.000 1.213 189 W CA 1.112 58.424 57.345 -0.055 0.000 1.283 189 W CB -0.307 29.189 29.460 0.060 0.000 1.119 189 W HN -0.062 nan 8.180 nan 0.000 0.542 190 K N 0.006 120.454 120.400 0.080 0.000 2.057 190 K HA -0.152 4.044 4.320 -0.207 0.000 0.207 190 K C 1.794 178.368 176.600 -0.044 0.000 1.049 190 K CA 2.103 58.404 56.287 0.023 0.000 0.931 190 K CB -0.338 32.191 32.500 0.047 0.000 0.714 190 K HN -0.033 nan 8.250 nan 0.000 0.440 191 T N 0.876 115.349 114.554 -0.135 0.000 2.737 191 T HA -0.116 4.110 4.350 -0.207 0.000 0.265 191 T C 1.903 176.467 174.700 -0.228 0.000 1.038 191 T CA 1.508 63.510 62.100 -0.164 0.000 1.144 191 T CB -0.439 68.309 68.868 -0.200 0.000 0.866 191 T HN 0.260 nan 8.240 nan 0.000 0.434 192 V N 0.453 120.104 119.914 -0.440 0.000 2.626 192 V HA -0.086 3.910 4.120 -0.207 0.000 0.252 192 V C 2.289 178.332 176.094 -0.085 0.000 1.067 192 V CA 1.731 63.805 62.300 -0.376 0.000 1.081 192 V CB -1.101 30.291 31.823 -0.718 0.000 0.686 192 V HN 0.331 nan 8.190 nan 0.000 0.468 193 S N -0.175 115.518 115.700 -0.012 0.000 2.414 193 S HA 0.000 4.346 4.470 -0.207 0.000 0.227 193 S C 2.011 176.671 174.600 0.101 0.000 1.022 193 S CA 1.307 59.555 58.200 0.080 0.000 0.958 193 S CB -0.335 62.903 63.200 0.062 0.000 0.797 193 S HN 0.680 nan 8.310 nan 0.000 0.493 194 R N 1.521 122.045 120.500 0.041 0.000 2.070 194 R HA 0.007 4.223 4.340 -0.207 0.000 0.232 194 R C 2.405 178.735 176.300 0.049 0.000 1.138 194 R CA 1.218 57.341 56.100 0.038 0.000 0.936 194 R CB -0.182 30.124 30.300 0.011 0.000 0.839 194 R HN 0.230 nan 8.270 nan 0.000 0.429 195 R N -0.721 119.799 120.500 0.034 0.000 2.153 195 R HA -0.226 3.990 4.340 -0.207 0.000 0.252 195 R C 2.174 178.538 176.300 0.105 0.000 1.158 195 R CA 1.998 58.124 56.100 0.043 0.000 0.975 195 R CB -0.451 29.855 30.300 0.011 0.000 0.871 195 R HN 0.286 nan 8.270 nan 0.000 0.450 196 F N 0.581 120.522 119.950 -0.015 0.000 2.187 196 F HA 0.042 4.518 4.527 -0.085 0.000 0.295 196 F C 2.287 178.101 175.800 0.023 0.000 1.091 196 F CA 0.953 58.961 58.000 0.013 0.000 1.308 196 F CB -0.265 38.757 39.000 0.037 0.000 1.030 196 F HN -0.051 nan 8.300 nan 0.000 0.487 197 A N -0.008 122.875 122.820 0.104 0.000 1.933 197 A HA -0.193 4.003 4.320 -0.207 0.000 0.218 197 A C 2.053 179.607 177.584 -0.050 0.000 1.175 197 A CA 1.844 53.882 52.037 0.003 0.000 0.628 197 A CB -0.814 18.214 19.000 0.046 0.000 0.814 197 A HN 0.528 nan 8.150 nan 0.000 0.444 198 E N -0.570 119.617 120.200 -0.022 0.000 2.418 198 E HA 0.053 4.279 4.350 -0.207 0.000 0.197 198 E C 1.921 178.488 176.600 -0.055 0.000 1.026 198 E CA 0.492 56.874 56.400 -0.031 0.000 0.862 198 E CB -0.112 29.581 29.700 -0.011 0.000 0.799 198 E HN 0.642 nan 8.360 nan 0.000 0.518 199 A N 1.235 124.001 122.820 -0.091 0.000 2.081 199 A HA 0.278 4.474 4.320 -0.207 0.000 0.214 199 A C 1.325 178.823 177.584 -0.144 0.000 1.158 199 A CA 0.379 52.349 52.037 -0.112 0.000 0.724 199 A CB 0.120 19.036 19.000 -0.140 0.000 0.826 199 A HN 0.200 nan 8.150 nan 0.000 0.463 200 A N -0.517 122.198 122.820 -0.174 0.000 2.407 200 A HA 0.502 4.697 4.320 -0.207 0.000 0.248 200 A C 0.392 177.922 177.584 -0.090 0.000 1.082 200 A CA 0.265 52.207 52.037 -0.158 0.000 0.785 200 A CB -0.404 18.492 19.000 -0.174 0.000 1.020 200 A HN 1.438 nan 8.150 nan 0.000 0.489 201 c N 0.279 118.836 118.600 -0.071 0.000 3.323 201 c HA 0.842 5.288 4.570 -0.207 0.000 0.324 201 c C 0.007 174.074 174.090 -0.037 0.000 1.428 201 c CA -0.055 56.246 56.329 -0.047 0.000 1.368 201 c CB 0.737 43.224 42.510 -0.038 0.000 1.731 201 c HN 1.074 nan 8.230 nan 0.000 0.455 202 D N 0.273 120.655 120.400 -0.029 0.000 3.845 202 D HA -0.211 4.304 4.640 -0.207 0.000 0.144 202 D C -0.227 176.046 176.300 -0.045 0.000 0.889 202 D CA 1.679 55.666 54.000 -0.021 0.000 1.096 202 D CB -1.395 39.406 40.800 0.002 0.000 0.515 202 D HN 0.972 nan 8.370 nan 0.000 0.525 203 V N 1.381 121.267 119.914 -0.047 0.000 2.350 203 V HA 0.449 4.444 4.120 -0.207 0.000 0.276 203 V C 0.297 176.273 176.094 -0.197 0.000 1.028 203 V CA -0.635 61.581 62.300 -0.140 0.000 0.860 203 V CB 1.514 33.261 31.823 -0.127 0.000 0.990 203 V HN 0.310 nan 8.190 nan 0.000 0.453 204 V N 5.116 124.879 119.914 -0.252 0.000 2.439 204 V HA 0.421 4.417 4.120 -0.207 0.000 0.282 204 V C -0.405 175.425 176.094 -0.440 0.000 1.039 204 V CA -0.659 61.509 62.300 -0.220 0.000 0.913 204 V CB 1.323 33.078 31.823 -0.113 0.000 0.983 204 V HN 0.894 nan 8.190 nan 0.000 0.460 205 H N 2.081 121.017 119.070 -0.224 0.000 2.459 205 H HA 0.658 5.087 4.556 -0.212 0.000 0.332 205 H C -0.477 174.627 175.328 -0.373 0.000 1.094 205 H CA -0.443 55.317 56.048 -0.479 0.000 1.224 205 H CB 1.905 31.160 29.762 -0.845 0.000 1.449 205 H HN 0.469 nan 8.280 nan 0.000 0.484 206 V N 4.878 124.600 119.914 -0.320 0.000 2.448 206 V HA 0.345 4.341 4.120 -0.207 0.000 0.295 206 V C -0.510 175.428 176.094 -0.260 0.000 1.025 206 V CA -0.717 61.406 62.300 -0.296 0.000 0.859 206 V CB 1.244 32.793 31.823 -0.458 0.000 0.988 206 V HN 0.784 nan 8.190 nan 0.000 0.431 207 M N 7.081 126.603 119.600 -0.131 0.000 2.144 207 M HA 0.521 4.877 4.480 -0.207 0.000 0.356 207 M C -1.138 175.154 176.300 -0.015 0.000 1.217 207 M CA -0.139 55.156 55.300 -0.009 0.000 1.087 207 M CB 1.010 33.643 32.600 0.055 0.000 1.609 207 M HN 0.510 nan 8.290 nan 0.000 0.467 208 L N 2.160 123.381 121.223 -0.003 0.000 2.354 208 L HA 0.438 4.653 4.340 -0.207 0.000 0.269 208 L C -0.446 176.427 176.870 0.005 0.000 1.005 208 L CA -1.024 53.817 54.840 0.001 0.000 0.819 208 L CB 1.932 44.003 42.059 0.019 0.000 1.311 208 L HN 0.495 nan 8.230 nan 0.000 0.423 209 D N 1.385 121.791 120.400 0.011 0.000 2.374 209 D HA 0.150 4.666 4.640 -0.207 0.000 0.240 209 D C 0.974 177.258 176.300 -0.027 0.000 1.229 209 D CA -0.110 53.885 54.000 -0.008 0.000 0.895 209 D CB 1.626 42.428 40.800 0.004 0.000 1.046 209 D HN 0.660 nan 8.370 nan 0.000 0.498 210 G N 2.151 110.911 108.800 -0.066 0.000 3.061 210 G HA2 -0.095 3.741 3.960 -0.207 0.000 0.208 210 G HA3 -0.095 3.741 3.960 -0.207 0.000 0.208 210 G C 0.964 175.800 174.900 -0.106 0.000 1.175 210 G CA 0.328 45.356 45.100 -0.119 0.000 0.812 210 G HN 0.454 nan 8.290 nan 0.000 0.523 211 S N -1.045 114.620 115.700 -0.059 0.000 2.573 211 S HA 0.313 4.658 4.470 -0.207 0.000 0.244 211 S C 1.318 175.904 174.600 -0.024 0.000 0.984 211 S CA -0.640 57.537 58.200 -0.038 0.000 1.001 211 S CB 0.235 63.422 63.200 -0.021 0.000 0.788 211 S HN 0.341 nan 8.310 nan 0.000 0.456 212 R N 0.537 121.023 120.500 -0.023 0.000 2.509 212 R HA 0.171 4.387 4.340 -0.207 0.000 0.297 212 R C 1.173 177.466 176.300 -0.011 0.000 0.951 212 R CA 0.751 56.843 56.100 -0.014 0.000 1.103 212 R CB 0.369 30.663 30.300 -0.011 0.000 1.283 212 R HN 0.666 nan 8.270 nan 0.000 0.534 213 S N 0.001 115.695 115.700 -0.011 0.000 1.811 213 S HA -0.244 4.102 4.470 -0.207 0.000 0.234 213 S C 0.218 174.816 174.600 -0.003 0.000 0.947 213 S CA 1.342 59.539 58.200 -0.006 0.000 1.485 213 S CB -0.978 62.219 63.200 -0.005 0.000 1.892 213 S HN 0.307 nan 8.310 nan 0.000 0.542 214 K N 1.112 121.507 120.400 -0.009 0.000 2.540 214 K HA 0.570 4.766 4.320 -0.207 0.000 0.218 214 K C 0.764 177.362 176.600 -0.003 0.000 1.017 214 K CA -0.011 56.267 56.287 -0.015 0.000 1.029 214 K CB 0.644 33.116 32.500 -0.046 0.000 1.348 214 K HN 0.460 nan 8.250 nan 0.000 0.508 215 I N 0.887 121.478 120.570 0.035 0.000 2.193 215 I HA -0.118 3.928 4.170 -0.207 0.000 0.240 215 I C 0.838 177.040 176.117 0.141 0.000 1.084 215 I CA 1.053 62.390 61.300 0.062 0.000 1.365 215 I CB 0.065 38.101 38.000 0.059 0.000 1.064 215 I HN 0.315 nan 8.210 nan 0.000 0.410 216 F N 2.469 122.445 119.950 0.044 0.000 2.405 216 F HA 0.318 4.716 4.527 -0.216 0.000 0.355 216 F C -0.336 175.498 175.800 0.057 0.000 1.121 216 F CA -1.063 56.987 58.000 0.084 0.000 1.112 216 F CB 0.386 39.437 39.000 0.086 0.000 1.126 216 F HN -0.112 nan 8.300 nan 0.000 0.481 217 D N 5.754 125.752 120.400 -0.670 0.000 2.453 217 D HA 0.213 4.729 4.640 -0.207 0.000 0.238 217 D C 0.632 176.415 176.300 -0.861 0.000 1.088 217 D CA -0.342 53.320 54.000 -0.564 0.000 0.854 217 D CB 1.397 42.046 40.800 -0.252 0.000 1.076 217 D HN 0.632 nan 8.370 nan 0.000 0.533 218 K N 1.619 121.529 120.400 -0.816 0.000 2.218 218 K HA -0.152 4.044 4.320 -0.207 0.000 0.205 218 K C 0.497 176.952 176.600 -0.242 0.000 1.046 218 K CA 1.342 57.342 56.287 -0.480 0.000 0.933 218 K CB 0.268 32.661 32.500 -0.179 0.000 0.728 218 K HN 0.357 nan 8.250 nan 0.000 0.454 219 D N 0.065 120.344 120.400 -0.202 0.000 2.349 219 D HA -0.034 4.481 4.640 -0.207 0.000 0.215 219 D C 0.510 176.724 176.300 -0.143 0.000 1.016 219 D CA 0.257 54.191 54.000 -0.109 0.000 0.870 219 D CB 0.085 40.854 40.800 -0.052 0.000 0.917 219 D HN 0.152 nan 8.370 nan 0.000 0.524 220 S N -1.020 114.573 115.700 -0.179 0.000 2.596 220 S HA 0.045 4.390 4.470 -0.207 0.000 0.260 220 S C 1.494 176.015 174.600 -0.130 0.000 1.336 220 S CA -0.240 57.864 58.200 -0.161 0.000 0.993 220 S CB 1.133 64.273 63.200 -0.100 0.000 0.923 220 S HN -0.009 nan 8.310 nan 0.000 0.567 221 T N 0.933 115.402 114.554 -0.143 0.000 2.833 221 T HA -0.065 4.160 4.350 -0.207 0.000 0.269 221 T C 1.188 175.886 174.700 -0.003 0.000 1.054 221 T CA 1.499 63.542 62.100 -0.096 0.000 1.135 221 T CB -0.616 68.176 68.868 -0.126 0.000 0.869 221 T HN 0.603 nan 8.240 nan 0.000 0.466 222 F N 2.107 121.992 119.950 -0.109 0.000 2.095 222 F HA 0.026 4.413 4.527 -0.233 0.000 0.298 222 F C 2.293 178.128 175.800 0.058 0.000 1.104 222 F CA 1.386 59.370 58.000 -0.026 0.000 1.232 222 F CB -0.795 38.210 39.000 0.009 0.000 0.987 222 F HN 0.160 nan 8.300 nan 0.000 0.475 223 G N -1.770 106.952 108.800 -0.131 0.000 2.683 223 G HA2 -0.036 3.800 3.960 -0.207 0.000 0.213 223 G HA3 -0.036 3.800 3.960 -0.207 0.000 0.213 223 G C 1.395 176.260 174.900 -0.060 0.000 1.142 223 G CA 0.736 45.745 45.100 -0.152 0.000 0.793 223 G HN 0.508 nan 8.290 nan 0.000 0.534 224 S N -1.353 114.328 115.700 -0.032 0.000 2.559 224 S HA 0.280 4.625 4.470 -0.207 0.000 0.226 224 S C 1.456 176.124 174.600 0.114 0.000 1.030 224 S CA 0.555 58.808 58.200 0.088 0.000 0.956 224 S CB 0.712 63.925 63.200 0.021 0.000 0.900 224 S HN 0.008 nan 8.310 nan 0.000 0.510 225 V N 1.240 121.170 119.914 0.027 0.000 3.001 225 V HA 0.149 4.145 4.120 -0.207 0.000 0.228 225 V C 2.486 178.574 176.094 -0.010 0.000 1.204 225 V CA 0.630 62.948 62.300 0.030 0.000 1.247 225 V CB -0.677 31.155 31.823 0.015 0.000 1.093 225 V HN 0.287 nan 8.190 nan 0.000 0.504 226 Q N 0.267 120.031 119.800 -0.060 0.000 2.016 226 Q HA -0.148 4.068 4.340 -0.207 0.000 0.200 226 Q C 2.313 178.184 176.000 -0.215 0.000 0.978 226 Q CA 1.857 57.619 55.803 -0.070 0.000 0.833 226 Q CB -0.369 28.409 28.738 0.065 0.000 0.895 226 Q HN 0.458 nan 8.270 nan 0.000 0.427 227 V N 1.204 120.819 119.914 -0.499 0.000 2.380 227 V HA -0.260 3.736 4.120 -0.207 0.000 0.251 227 V C 1.871 177.619 176.094 -0.577 0.000 1.063 227 V CA 1.821 63.742 62.300 -0.630 0.000 1.055 227 V CB -0.650 30.671 31.823 -0.836 0.000 0.657 227 V HN 0.440 nan 8.190 nan 0.000 0.455 228 H N -0.792 118.205 119.070 -0.121 0.000 2.551 228 H HA 0.145 4.576 4.556 -0.208 0.000 0.266 228 H C 1.441 176.737 175.328 -0.053 0.000 0.977 228 H CA 0.573 56.577 56.048 -0.073 0.000 1.163 228 H CB 0.127 29.855 29.762 -0.057 0.000 1.381 228 H HN 0.479 nan 8.280 nan 0.000 0.581 229 N N 0.387 119.080 118.700 -0.012 0.000 2.171 229 N HA 0.084 4.700 4.740 -0.207 0.000 0.212 229 N C 0.090 175.587 175.510 -0.021 0.000 1.184 229 N CA -0.025 53.025 53.050 0.001 0.000 0.888 229 N CB 1.560 40.055 38.487 0.014 0.000 1.038 229 N HN 0.163 nan 8.380 nan 0.000 0.517 230 L N 2.050 123.245 121.223 -0.046 0.000 2.455 230 L HA 0.066 4.282 4.340 -0.207 0.000 0.272 230 L C 0.513 177.361 176.870 -0.035 0.000 1.174 230 L CA 0.103 54.916 54.840 -0.045 0.000 0.869 230 L CB 0.475 42.502 42.059 -0.054 0.000 1.130 230 L HN -0.171 nan 8.230 nan 0.000 0.474 231 Q N 4.925 124.705 119.800 -0.033 0.000 2.377 231 Q HA 0.193 4.409 4.340 -0.207 0.000 0.249 231 Q C -1.722 174.264 176.000 -0.024 0.000 1.005 231 Q CA -1.845 53.944 55.803 -0.025 0.000 0.912 231 Q CB 1.228 29.951 28.738 -0.026 0.000 1.223 231 Q HN 0.360 nan 8.270 nan 0.000 0.459 232 P HA -0.119 nan 4.420 nan 0.000 0.223 232 P C 0.485 177.775 177.300 -0.016 0.000 1.151 232 P CA 0.868 63.957 63.100 -0.018 0.000 0.787 232 P CB 0.548 32.239 31.700 -0.014 0.000 0.788 233 E N -0.061 120.130 120.200 -0.015 0.000 2.209 233 E HA -0.155 4.071 4.350 -0.207 0.000 0.196 233 E C 1.650 178.240 176.600 -0.016 0.000 0.993 233 E CA 1.285 57.677 56.400 -0.014 0.000 0.819 233 E CB -0.356 29.336 29.700 -0.013 0.000 0.745 233 E HN 0.350 nan 8.360 nan 0.000 0.477 234 K N -0.667 119.720 120.400 -0.021 0.000 2.424 234 K HA 0.200 4.395 4.320 -0.207 0.000 0.198 234 K C -0.196 176.388 176.600 -0.028 0.000 1.190 234 K CA 0.028 56.300 56.287 -0.024 0.000 0.935 234 K CB 1.240 33.723 32.500 -0.029 0.000 1.087 234 K HN -0.132 nan 8.250 nan 0.000 0.524 235 V N 3.044 122.940 119.914 -0.031 0.000 2.432 235 V HA 0.021 4.017 4.120 -0.207 0.000 0.271 235 V C 1.021 177.096 176.094 -0.032 0.000 1.046 235 V CA 0.072 62.349 62.300 -0.037 0.000 0.945 235 V CB 1.248 33.046 31.823 -0.042 0.000 0.992 235 V HN 0.228 nan 8.190 nan 0.000 0.471 236 Q N 4.552 124.331 119.800 -0.035 0.000 2.165 236 Q HA 0.062 4.278 4.340 -0.207 0.000 0.197 236 Q C 0.461 176.439 176.000 -0.035 0.000 0.952 236 Q CA 1.264 57.050 55.803 -0.029 0.000 0.848 236 Q CB 0.529 29.253 28.738 -0.025 0.000 0.931 236 Q HN 0.751 nan 8.270 nan 0.000 0.470 237 T N 0.508 115.026 114.554 -0.060 0.000 2.982 237 T HA 0.438 4.664 4.350 -0.207 0.000 0.321 237 T C -1.880 172.749 174.700 -0.119 0.000 1.229 237 T CA -0.701 61.352 62.100 -0.080 0.000 1.044 237 T CB 1.460 70.266 68.868 -0.103 0.000 1.184 237 T HN 0.194 nan 8.240 nan 0.000 0.477 238 L N 2.784 123.956 121.223 -0.085 0.000 2.272 238 L HA 0.645 4.861 4.340 -0.207 0.000 0.289 238 L C -0.071 176.636 176.870 -0.271 0.000 1.032 238 L CA -0.345 54.434 54.840 -0.102 0.000 0.810 238 L CB 0.942 43.057 42.059 0.093 0.000 1.205 238 L HN 0.761 nan 8.230 nan 0.000 0.422 239 E N 4.368 124.331 120.200 -0.395 0.000 2.114 239 E HA 0.671 4.897 4.350 -0.207 0.000 0.266 239 E C -1.115 175.258 176.600 -0.378 0.000 0.896 239 E CA -0.705 55.426 56.400 -0.448 0.000 0.750 239 E CB 1.276 30.722 29.700 -0.422 0.000 1.121 239 E HN 0.826 nan 8.360 nan 0.000 0.413 240 A N 4.893 127.514 122.820 -0.331 0.000 2.328 240 A HA 0.367 4.563 4.320 -0.207 0.000 0.284 240 A C -1.241 176.405 177.584 0.104 0.000 1.160 240 A CA -0.540 51.437 52.037 -0.100 0.000 0.818 240 A CB 0.303 19.370 19.000 0.111 0.000 1.087 240 A HN 0.617 nan 8.150 nan 0.000 0.504 241 W N 3.012 124.237 121.300 -0.125 0.000 2.278 241 W HA 0.472 5.013 4.660 -0.197 0.000 0.317 241 W C -0.830 175.587 176.519 -0.171 0.000 1.030 241 W CA -1.136 56.096 57.345 -0.188 0.000 1.334 241 W CB 0.933 30.225 29.460 -0.280 0.000 1.215 241 W HN 0.344 nan 8.180 nan 0.000 0.405 242 V N 6.383 126.328 119.914 0.051 0.000 2.348 242 V HA 0.234 4.230 4.120 -0.207 0.000 0.270 242 V C 0.319 176.389 176.094 -0.039 0.000 1.037 242 V CA -0.652 61.647 62.300 -0.002 0.000 0.872 242 V CB 0.824 32.642 31.823 -0.009 0.000 1.002 242 V HN 0.133 nan 8.190 nan 0.000 0.464 243 I N 4.913 125.455 120.570 -0.047 0.000 2.301 243 I HA 0.307 4.353 4.170 -0.207 0.000 0.292 243 I C 0.535 176.651 176.117 -0.001 0.000 1.046 243 I CA -0.356 60.913 61.300 -0.052 0.000 1.282 243 I CB 0.229 38.192 38.000 -0.063 0.000 1.409 243 I HN 0.598 nan 8.210 nan 0.000 0.484 244 H N 3.741 122.737 119.070 -0.123 0.000 2.771 244 H HA 0.247 4.678 4.556 -0.207 0.000 0.364 244 H C 1.346 176.662 175.328 -0.021 0.000 1.133 244 H CA 0.533 56.549 56.048 -0.053 0.000 1.423 244 H CB 0.836 30.589 29.762 -0.016 0.000 1.425 244 H HN 0.726 nan 8.280 nan 0.000 0.606 245 G N 0.458 109.309 108.800 0.085 0.000 3.126 245 G HA2 0.462 4.298 3.960 -0.207 0.000 0.224 245 G HA3 0.462 4.298 3.960 -0.207 0.000 0.224 245 G C 0.340 175.279 174.900 0.065 0.000 1.142 245 G CA 0.470 45.602 45.100 0.053 0.000 0.759 245 G HN 0.918 nan 8.290 nan 0.000 0.550 246 G N -2.792 106.068 108.800 0.100 0.000 2.320 246 G HA2 0.475 4.311 3.960 -0.207 0.000 0.297 246 G HA3 0.475 4.311 3.960 -0.207 0.000 0.297 246 G C 0.321 175.276 174.900 0.090 0.000 1.344 246 G CA 0.427 45.572 45.100 0.076 0.000 0.851 246 G HN 1.334 nan 8.290 nan 0.000 0.567 247 R N -1.464 119.072 120.500 0.060 0.000 3.610 247 R HA 0.221 4.437 4.340 -0.207 0.000 0.274 247 R C 2.133 178.463 176.300 0.050 0.000 1.123 247 R CA 3.293 59.423 56.100 0.050 0.000 0.747 247 R CB -2.586 nan 30.300 nan 0.000 1.149 247 R HN 3.062 nan 8.270 nan 0.000 0.471 248 E N -3.073 117.158 120.200 0.051 0.000 3.472 248 E HA -0.230 3.995 4.350 -0.207 0.000 0.466 248 E C 1.362 178.017 176.600 0.091 0.000 1.624 248 E CA 2.865 59.295 56.400 0.050 0.000 1.184 248 E CB -1.995 nan 29.700 nan 0.000 1.266 248 E HN 2.550 nan 8.360 nan 0.000 0.416 249 D N 0.700 121.099 120.400 -0.001 0.000 2.639 249 D HA 0.589 5.105 4.640 -0.207 0.000 0.233 249 D C 0.932 177.239 176.300 0.012 0.000 1.161 249 D CA 0.940 54.899 54.000 -0.068 0.000 1.003 249 D CB -0.458 nan 40.800 nan 0.000 1.034 249 D HN 0.746 nan 8.370 nan 0.000 0.514 250 S N 0.579 116.463 115.700 0.307 0.000 2.138 250 S HA 0.150 4.496 4.470 -0.207 0.000 0.186 250 S C 1.080 175.831 174.600 0.251 0.000 1.409 250 S CA 0.150 58.506 58.200 0.259 0.000 2.447 250 S CB -0.014 63.362 63.200 0.293 0.000 0.289 250 S HN 0.681 nan 8.310 nan 0.000 0.349 251 R N 1.646 122.303 120.500 0.262 0.000 2.583 251 R HA 0.337 4.553 4.340 -0.207 0.000 0.268 251 R C -0.344 176.170 176.300 0.355 0.000 1.101 251 R CA -0.503 55.729 56.100 0.220 0.000 1.180 251 R CB 0.065 30.441 30.300 0.127 0.000 1.128 251 R HN 0.365 nan 8.270 nan 0.000 0.568 252 D N 1.453 122.005 120.400 0.254 0.000 2.385 252 D HA -0.028 4.488 4.640 -0.207 0.000 0.260 252 D C 0.446 176.834 176.300 0.148 0.000 1.326 252 D CA 0.282 54.421 54.000 0.232 0.000 1.023 252 D CB 0.236 41.133 40.800 0.160 0.000 1.083 252 D HN 0.431 nan 8.370 nan 0.000 0.517 253 L N 2.405 123.703 121.223 0.124 0.000 2.551 253 L HA -0.069 4.147 4.340 -0.207 0.000 0.228 253 L C 2.128 179.027 176.870 0.049 0.000 1.153 253 L CA 0.058 54.909 54.840 0.019 0.000 0.851 253 L CB -0.060 41.911 42.059 -0.147 0.000 0.959 253 L HN 0.472 nan 8.230 nan 0.000 0.451 254 c N 0.014 118.660 118.600 0.077 0.000 2.511 254 c HA -0.039 4.406 4.570 -0.207 0.000 0.277 254 c C 2.087 176.237 174.090 0.100 0.000 1.451 254 c CA 0.217 56.607 56.329 0.102 0.000 1.735 254 c CB -0.834 41.733 42.510 0.095 0.000 1.704 254 c HN 0.530 nan 8.230 nan 0.000 0.571 255 Q N 0.136 119.983 119.800 0.078 0.000 2.219 255 Q HA 0.156 4.372 4.340 -0.207 0.000 0.209 255 Q C -0.087 175.943 176.000 0.051 0.000 0.854 255 Q CA 0.117 55.958 55.803 0.064 0.000 0.960 255 Q CB -0.238 28.536 28.738 0.060 0.000 1.116 255 Q HN 0.626 nan 8.270 nan 0.000 0.500 256 D N 1.828 122.258 120.400 0.051 0.000 2.458 256 D HA 0.000 4.516 4.640 -0.207 0.000 0.243 256 D C -1.446 174.878 176.300 0.041 0.000 1.146 256 D CA -1.364 52.661 54.000 0.041 0.000 0.877 256 D CB 1.266 42.089 40.800 0.038 0.000 1.176 256 D HN -0.133 nan 8.370 nan 0.000 0.461 257 P HA -0.281 nan 4.420 nan 0.000 0.219 257 P C 1.287 178.614 177.300 0.045 0.000 1.158 257 P CA 2.305 65.425 63.100 0.032 0.000 0.895 257 P CB -0.280 31.438 31.700 0.030 0.000 0.792 258 T N -3.860 110.738 114.554 0.073 0.000 2.962 258 T HA -0.090 4.136 4.350 -0.207 0.000 0.270 258 T C 1.702 176.490 174.700 0.146 0.000 1.088 258 T CA 0.831 63.019 62.100 0.147 0.000 1.127 258 T CB -0.808 68.162 68.868 0.171 0.000 0.883 258 T HN -0.112 nan 8.240 nan 0.000 0.493 259 I N 0.930 121.539 120.570 0.065 0.000 2.333 259 I HA 0.059 4.105 4.170 -0.207 0.000 0.246 259 I C 2.412 178.434 176.117 -0.159 0.000 1.106 259 I CA 0.884 62.177 61.300 -0.011 0.000 1.411 259 I CB -0.777 37.273 38.000 0.083 0.000 1.082 259 I HN 0.210 nan 8.210 nan 0.000 0.420 260 K N 0.940 121.294 120.400 -0.077 0.000 2.097 260 K HA -0.185 4.011 4.320 -0.207 0.000 0.206 260 K C 1.901 178.417 176.600 -0.141 0.000 1.049 260 K CA 1.072 57.302 56.287 -0.096 0.000 0.933 260 K CB -0.462 32.021 32.500 -0.029 0.000 0.717 260 K HN 0.395 nan 8.250 nan 0.000 0.442 261 E N 0.647 120.794 120.200 -0.087 0.000 2.023 261 E HA -0.202 4.024 4.350 -0.207 0.000 0.196 261 E C 1.968 178.408 176.600 -0.266 0.000 1.003 261 E CA 1.047 57.396 56.400 -0.085 0.000 0.809 261 E CB -0.125 29.616 29.700 0.069 0.000 0.755 261 E HN 0.075 nan 8.360 nan 0.000 0.449 262 L N 1.790 122.715 121.223 -0.497 0.000 1.997 262 L HA -0.279 3.937 4.340 -0.207 0.000 0.216 262 L C 2.251 178.607 176.870 -0.857 0.000 1.074 262 L CA 2.505 56.757 54.840 -0.981 0.000 0.763 262 L CB -0.812 40.510 42.059 -1.229 0.000 0.890 262 L HN 0.261 nan 8.230 nan 0.000 0.434 263 E N -0.641 118.953 120.200 -1.009 0.000 2.048 263 E HA -0.313 3.913 4.350 -0.207 0.000 0.202 263 E C 2.142 178.515 176.600 -0.379 0.000 1.021 263 E CA 2.264 58.145 56.400 -0.865 0.000 0.825 263 E CB -0.316 29.000 29.700 -0.640 0.000 0.756 263 E HN 0.750 nan 8.360 nan 0.000 0.454 264 S N 0.514 116.061 115.700 -0.255 0.000 2.383 264 S HA -0.160 4.185 4.470 -0.207 0.000 0.227 264 S C 2.173 176.694 174.600 -0.132 0.000 1.026 264 S CA 1.171 59.284 58.200 -0.144 0.000 0.981 264 S CB -0.707 62.441 63.200 -0.087 0.000 0.818 264 S HN 0.390 nan 8.310 nan 0.000 0.472 265 I N 1.370 121.844 120.570 -0.161 0.000 2.113 265 I HA -0.209 3.836 4.170 -0.207 0.000 0.242 265 I C 2.469 178.502 176.117 -0.139 0.000 1.064 265 I CA 1.566 62.790 61.300 -0.126 0.000 1.320 265 I CB -0.494 37.412 38.000 -0.157 0.000 1.028 265 I HN 0.320 nan 8.210 nan 0.000 0.406 266 I N 0.409 120.855 120.570 -0.207 0.000 2.233 266 I HA -0.193 3.853 4.170 -0.207 0.000 0.243 266 I C 2.743 178.819 176.117 -0.068 0.000 1.093 266 I CA 1.387 62.600 61.300 -0.144 0.000 1.380 266 I CB -1.057 36.862 38.000 -0.134 0.000 1.067 266 I HN 0.194 nan 8.210 nan 0.000 0.413 267 S N 1.211 116.874 115.700 -0.062 0.000 2.372 267 S HA -0.229 4.117 4.470 -0.207 0.000 0.227 267 S C 1.760 176.345 174.600 -0.025 0.000 1.044 267 S CA 1.428 59.612 58.200 -0.025 0.000 1.050 267 S CB -0.332 62.855 63.200 -0.021 0.000 0.901 267 S HN 0.469 nan 8.310 nan 0.000 0.447 268 K N 0.663 121.042 120.400 -0.034 0.000 2.442 268 K HA 0.061 4.257 4.320 -0.207 0.000 0.198 268 K C 1.564 178.155 176.600 -0.014 0.000 1.042 268 K CA 0.437 56.712 56.287 -0.020 0.000 0.958 268 K CB -0.044 32.445 32.500 -0.018 0.000 0.766 268 K HN 0.235 nan 8.250 nan 0.000 0.474 269 R N 0.887 121.375 120.500 -0.020 0.000 2.310 269 R HA 0.033 4.249 4.340 -0.207 0.000 0.202 269 R C 0.095 176.387 176.300 -0.013 0.000 0.933 269 R CA -0.020 56.072 56.100 -0.014 0.000 1.054 269 R CB -0.359 29.926 30.300 -0.025 0.000 0.985 269 R HN 0.173 nan 8.270 nan 0.000 0.489 270 N N 0.867 119.560 118.700 -0.012 0.000 2.756 270 N HA -0.164 4.452 4.740 -0.207 0.000 0.248 270 N C -1.248 174.257 175.510 -0.007 0.000 1.062 270 N CA 0.626 53.672 53.050 -0.007 0.000 0.696 270 N CB -1.185 37.298 38.487 -0.006 0.000 0.946 270 N HN 0.272 nan 8.380 nan 0.000 0.548 271 I N 0.781 121.347 120.570 -0.006 0.000 2.582 271 I HA 0.221 4.267 4.170 -0.207 0.000 0.292 271 I C 0.574 176.703 176.117 0.021 0.000 1.066 271 I CA -0.713 60.586 61.300 -0.002 0.000 1.053 271 I CB 1.990 39.983 38.000 -0.011 0.000 1.241 271 I HN -0.017 nan 8.210 nan 0.000 0.421 272 Q N 3.692 123.505 119.800 0.022 0.000 2.312 272 Q HA 0.425 4.641 4.340 -0.207 0.000 0.236 272 Q C -1.315 174.740 176.000 0.092 0.000 0.965 272 Q CA -0.214 55.615 55.803 0.044 0.000 0.894 272 Q CB 1.890 30.634 28.738 0.010 0.000 1.225 272 Q HN 0.447 nan 8.270 nan 0.000 0.478 273 F N 0.358 120.278 119.950 -0.050 0.000 2.551 273 F HA 0.533 4.933 4.527 -0.213 0.000 0.316 273 F C -0.795 174.983 175.800 -0.037 0.000 1.089 273 F CA -0.438 57.528 58.000 -0.057 0.000 0.915 273 F CB 2.018 40.975 39.000 -0.071 0.000 1.186 273 F HN 0.443 nan 8.300 nan 0.000 0.456 274 S N 4.987 120.039 115.700 -1.080 0.000 2.541 274 S HA 0.753 5.099 4.470 -0.207 0.000 0.271 274 S C -1.715 172.327 174.600 -0.930 0.000 1.133 274 S CA -0.490 57.311 58.200 -0.665 0.000 0.876 274 S CB 1.206 64.206 63.200 -0.334 0.000 1.105 274 S HN 1.078 nan 8.310 nan 0.000 0.470 275 c N 3.646 121.988 118.600 -0.430 0.000 2.898 275 c HA 0.848 5.294 4.570 -0.207 0.000 0.304 275 c C -1.797 172.262 174.090 -0.051 0.000 1.237 275 c CA -0.366 55.830 56.329 -0.220 0.000 1.529 275 c CB 1.219 43.723 42.510 -0.009 0.000 2.021 275 c HN 1.000 nan 8.230 nan 0.000 0.474 276 K N 3.804 124.208 120.400 0.006 0.000 2.535 276 K HA 0.347 4.543 4.320 -0.207 0.000 0.251 276 K C -1.209 175.320 176.600 -0.119 0.000 0.942 276 K CA -0.480 55.776 56.287 -0.051 0.000 0.798 276 K CB 1.720 34.178 32.500 -0.071 0.000 1.267 276 K HN 0.726 nan 8.250 nan 0.000 0.434 277 N N 2.813 121.385 118.700 -0.213 0.000 2.530 277 N HA 0.274 4.890 4.740 -0.207 0.000 0.273 277 N C -0.344 174.829 175.510 -0.561 0.000 1.173 277 N CA 0.113 52.931 53.050 -0.387 0.000 0.967 277 N CB 1.121 39.136 38.487 -0.786 0.000 1.109 277 N HN 0.407 nan 8.380 nan 0.000 0.453 278 I N 3.203 123.490 120.570 -0.472 0.000 2.428 278 I HA 0.113 4.159 4.170 -0.207 0.000 0.279 278 I C 0.429 176.309 176.117 -0.394 0.000 1.040 278 I CA -0.568 60.437 61.300 -0.492 0.000 1.171 278 I CB 0.382 38.016 38.000 -0.609 0.000 1.312 278 I HN 0.456 nan 8.210 nan 0.000 0.470 279 Y N 4.172 124.287 120.300 -0.308 0.000 2.128 279 Y HA -0.149 4.279 4.550 -0.204 0.000 0.284 279 Y C 1.903 177.708 175.900 -0.159 0.000 1.154 279 Y CA 1.146 59.015 58.100 -0.385 0.000 1.149 279 Y CB -0.075 38.185 38.460 -0.332 0.000 0.976 279 Y HN 0.592 nan 8.280 nan 0.000 0.505 280 R N 0.931 121.468 120.500 0.060 0.000 2.472 280 R HA 0.328 4.544 4.340 -0.207 0.000 0.294 280 R C -2.534 173.806 176.300 0.066 0.000 1.243 280 R CA -1.580 54.556 56.100 0.060 0.000 1.023 280 R CB -0.527 nan 30.300 nan 0.000 1.157 280 R HN 0.028 nan 8.270 nan 0.000 0.530 281 P HA -0.145 nan 4.420 nan 0.000 0.229 281 P C 0.106 177.503 177.300 0.161 0.000 1.160 281 P CA 1.122 64.288 63.100 0.110 0.000 0.777 281 P CB 0.448 32.176 31.700 0.047 0.000 0.814 282 D N 0.883 121.338 120.400 0.092 0.000 2.123 282 D HA -0.184 4.332 4.640 -0.207 0.000 0.200 282 D C 1.898 178.234 176.300 0.061 0.000 0.976 282 D CA 1.049 55.089 54.000 0.066 0.000 0.831 282 D CB -0.717 40.106 40.800 0.038 0.000 0.974 282 D HN 0.192 nan 8.370 nan 0.000 0.469 283 K N -0.482 119.959 120.400 0.069 0.000 2.155 283 K HA -0.103 4.093 4.320 -0.207 0.000 0.203 283 K C 2.103 178.736 176.600 0.055 0.000 1.052 283 K CA 0.337 56.651 56.287 0.046 0.000 0.948 283 K CB -0.233 32.293 32.500 0.043 0.000 0.728 283 K HN 0.103 nan 8.250 nan 0.000 0.448 284 F N 1.427 121.345 119.950 -0.052 0.000 2.113 284 F HA -0.138 4.263 4.527 -0.210 0.000 0.297 284 F C 1.703 177.485 175.800 -0.030 0.000 1.103 284 F CA 1.078 59.029 58.000 -0.082 0.000 1.248 284 F CB -0.280 38.631 39.000 -0.149 0.000 0.999 284 F HN -0.067 nan 8.300 nan 0.000 0.475 285 L N 0.109 121.232 121.223 -0.166 0.000 2.093 285 L HA -0.200 4.016 4.340 -0.207 0.000 0.208 285 L C 2.444 179.210 176.870 -0.172 0.000 1.085 285 L CA 1.675 56.386 54.840 -0.215 0.000 0.755 285 L CB -0.567 41.481 42.059 -0.019 0.000 0.904 285 L HN 0.298 nan 8.230 nan 0.000 0.435 286 Q N -0.459 119.281 119.800 -0.101 0.000 2.079 286 Q HA -0.169 4.047 4.340 -0.207 0.000 0.200 286 Q C 2.323 178.261 176.000 -0.102 0.000 0.974 286 Q CA 1.984 57.740 55.803 -0.079 0.000 0.840 286 Q CB -0.564 28.149 28.738 -0.040 0.000 0.898 286 Q HN 0.510 nan 8.270 nan 0.000 0.430 287 c N -0.883 117.644 118.600 -0.121 0.000 2.401 287 c HA -0.122 4.323 4.570 -0.207 0.000 0.276 287 c C 2.584 176.572 174.090 -0.169 0.000 1.233 287 c CA 0.986 57.238 56.329 -0.128 0.000 1.753 287 c CB -1.144 41.302 42.510 -0.106 0.000 2.029 287 c HN 0.388 nan 8.230 nan 0.000 0.478 288 V N 0.951 120.697 119.914 -0.280 0.000 2.358 288 V HA -0.216 3.779 4.120 -0.207 0.000 0.246 288 V C 2.375 178.373 176.094 -0.160 0.000 1.047 288 V CA 1.846 64.002 62.300 -0.241 0.000 1.035 288 V CB -0.616 31.019 31.823 -0.313 0.000 0.658 288 V HN 0.591 nan 8.190 nan 0.000 0.452 289 K N 0.878 121.192 120.400 -0.142 0.000 2.211 289 K HA -0.005 4.191 4.320 -0.207 0.000 0.203 289 K C 1.007 177.560 176.600 -0.078 0.000 1.050 289 K CA 1.302 57.529 56.287 -0.101 0.000 0.945 289 K CB -0.275 32.176 32.500 -0.081 0.000 0.732 289 K HN 0.644 nan 8.250 nan 0.000 0.451 290 N N 0.823 119.477 118.700 -0.076 0.000 2.675 290 N HA 0.268 4.883 4.740 -0.207 0.000 0.254 290 N C -2.550 172.927 175.510 -0.055 0.000 1.224 290 N CA -1.011 52.005 53.050 -0.056 0.000 0.777 290 N CB 0.909 39.369 38.487 -0.045 0.000 1.256 290 N HN -0.069 nan 8.380 nan 0.000 0.531 291 P HA 0.552 nan 4.420 nan 0.000 0.272 291 P C 0.698 177.980 177.300 -0.030 0.000 1.223 291 P CA 1.580 64.655 63.100 -0.042 0.000 0.784 291 P CB 0.002 nan 31.700 nan 0.000 0.923 292 E N -1.152 119.034 120.200 -0.023 0.000 2.660 292 E HA -0.252 3.973 4.350 -0.207 0.000 0.260 292 E C 0.487 177.075 176.600 -0.020 0.000 1.122 292 E CA 2.013 58.402 56.400 -0.017 0.000 0.755 292 E CB -2.759 nan 29.700 nan 0.000 1.345 292 E HN 1.076 nan 8.360 nan 0.000 0.421 293 D N -1.676 118.709 120.400 -0.025 0.000 2.690 293 D HA 0.745 5.260 4.640 -0.207 0.000 0.236 293 D C 1.340 177.628 176.300 -0.021 0.000 1.218 293 D CA 1.568 55.553 54.000 -0.025 0.000 0.829 293 D CB -1.345 nan 40.800 nan 0.000 1.009 293 D HN 2.148 nan 8.370 nan 0.000 0.482 294 S N -2.028 113.662 115.700 -0.017 0.000 1.644 294 S HA 0.231 4.577 4.470 -0.207 0.000 0.248 294 S C 1.568 176.160 174.600 -0.013 0.000 1.055 294 S CA 1.383 59.574 58.200 -0.014 0.000 1.178 294 S CB -1.825 nan 63.200 nan 0.000 1.422 294 S HN 1.772 nan 8.310 nan 0.000 0.544 295 S N -1.374 114.318 115.700 -0.014 0.000 2.760 295 S HA 0.583 4.928 4.470 -0.207 0.000 0.263 295 S C 0.405 175.000 174.600 -0.009 0.000 1.007 295 S CA 0.804 58.997 58.200 -0.011 0.000 1.358 295 S CB -0.019 nan 63.200 nan 0.000 1.228 295 S HN 1.325 nan 8.310 nan 0.000 0.684 296 c N 0.000 118.592 118.600 -0.014 0.000 2.653 296 c HA 0.000 4.446 4.570 -0.207 0.000 0.325 296 c CA 0.000 56.318 56.329 -0.018 0.000 1.963 296 c CB 0.000 42.489 42.510 -0.034 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568