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 1biw_1_A DATA FIRST_RESID 83 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPPD 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.835 175.800 0.058 0.000 0.967 83 F CA 0.000 58.041 58.000 0.068 0.000 1.383 83 F CB 0.000 39.046 39.000 0.077 0.000 1.145 84 R N 0.433 121.084 120.500 0.251 0.000 2.740 84 R HA 0.753 5.094 4.340 0.002 0.000 0.273 84 R C -1.205 175.276 176.300 0.301 0.000 0.998 84 R CA -0.463 55.737 56.100 0.166 0.000 0.900 84 R CB 2.551 32.934 30.300 0.138 0.000 1.223 84 R HN 1.030 nan 8.270 nan 0.000 0.466 85 T N -1.537 113.153 114.554 0.227 0.000 2.927 85 T HA 0.566 4.917 4.350 0.002 0.000 0.286 85 T C -0.147 174.613 174.700 0.100 0.000 1.040 85 T CA -0.656 61.575 62.100 0.219 0.000 1.010 85 T CB 0.714 69.706 68.868 0.206 0.000 1.177 85 T HN 0.164 nan 8.240 nan 0.000 0.546 86 F N 2.134 122.105 119.950 0.036 0.000 2.440 86 F HA 0.399 4.927 4.527 0.003 0.000 0.323 86 F C -1.483 174.246 175.800 -0.118 0.000 1.192 86 F CA -1.811 56.127 58.000 -0.102 0.000 1.252 86 F CB 0.198 39.130 39.000 -0.113 0.000 1.214 86 F HN 0.403 nan 8.300 nan 0.000 0.578 87 P HA 0.092 nan 4.420 nan 0.000 0.267 87 P C 0.276 177.576 177.300 -0.001 0.000 1.205 87 P CA 0.484 63.573 63.100 -0.018 0.000 0.765 87 P CB 0.510 32.174 31.700 -0.060 0.000 0.828 88 G N 3.818 112.610 108.800 -0.014 0.000 2.198 88 G HA2 -0.308 3.653 3.960 0.002 0.000 0.260 88 G HA3 -0.308 3.653 3.960 0.002 0.000 0.260 88 G C 0.491 175.378 174.900 -0.022 0.000 1.025 88 G CA 0.007 45.094 45.100 -0.021 0.000 0.769 88 G HN 0.652 nan 8.290 nan 0.000 0.507 89 I N -0.953 119.618 120.570 0.001 0.000 3.088 89 I HA -0.186 3.985 4.170 0.002 0.000 0.126 89 I C -1.542 174.545 176.117 -0.049 0.000 0.929 89 I CA 0.395 61.695 61.300 0.001 0.000 2.771 89 I CB -0.803 37.196 38.000 -0.003 0.000 0.874 89 I HN 0.134 nan 8.210 nan 0.000 0.349 90 P HA 0.100 nan 4.420 nan 0.000 0.264 90 P C -0.321 176.855 177.300 -0.206 0.000 1.236 90 P CA 0.306 63.301 63.100 -0.174 0.000 0.811 90 P CB 0.415 31.960 31.700 -0.259 0.000 0.840 91 K N 1.624 121.907 120.400 -0.195 0.000 2.378 91 K HA 0.542 4.863 4.320 0.002 0.000 0.244 91 K C -0.978 175.503 176.600 -0.198 0.000 1.039 91 K CA -1.105 55.088 56.287 -0.157 0.000 0.863 91 K CB 1.042 33.497 32.500 -0.075 0.000 1.326 91 K HN 0.129 nan 8.250 nan 0.000 0.460 92 W N 1.141 122.599 121.300 0.263 0.000 2.287 92 W HA 0.296 4.956 4.660 0.001 0.000 0.313 92 W C 1.011 177.638 176.519 0.181 0.000 1.267 92 W CA -0.475 56.963 57.345 0.154 0.000 1.201 92 W CB 0.662 30.135 29.460 0.022 0.000 1.196 92 W HN 0.371 nan 8.180 nan 0.000 0.536 93 R N 3.724 124.405 120.500 0.302 0.000 2.721 93 R HA 0.066 4.407 4.340 0.002 0.000 0.296 93 R C -0.651 175.747 176.300 0.164 0.000 1.174 93 R CA 0.150 56.365 56.100 0.190 0.000 1.129 93 R CB -0.575 29.791 30.300 0.109 0.000 1.316 93 R HN 0.688 nan 8.270 nan 0.000 0.571 94 K N -2.627 117.885 120.400 0.187 0.000 2.592 94 K HA 0.080 4.401 4.320 0.002 0.000 0.259 94 K C 0.089 176.693 176.600 0.007 0.000 0.937 94 K CA -0.604 55.741 56.287 0.097 0.000 0.874 94 K CB 0.748 33.300 32.500 0.086 0.000 1.339 94 K HN -0.084 nan 8.250 nan 0.000 0.425 95 T N -2.470 112.060 114.554 -0.040 0.000 3.054 95 T HA -0.034 4.316 4.350 0.002 0.000 0.259 95 T C 0.488 175.035 174.700 -0.254 0.000 1.092 95 T CA 0.480 62.487 62.100 -0.154 0.000 1.121 95 T CB -0.251 68.571 68.868 -0.077 0.000 0.912 95 T HN 0.683 nan 8.240 nan 0.000 0.489 96 H N 1.120 120.042 119.070 -0.246 0.000 2.761 96 H HA 0.492 5.049 4.556 0.002 0.000 0.284 96 H C -0.950 174.178 175.328 -0.333 0.000 1.105 96 H CA -0.547 55.325 56.048 -0.294 0.000 1.352 96 H CB 0.119 29.773 29.762 -0.179 0.000 1.423 96 H HN 0.262 nan 8.280 nan 0.000 0.464 97 L N 4.698 125.324 121.223 -0.994 0.000 2.317 97 L HA 0.231 4.572 4.340 0.002 0.000 0.281 97 L C 0.595 177.135 176.870 -0.551 0.000 1.024 97 L CA -0.763 53.612 54.840 -0.776 0.000 0.810 97 L CB 1.975 43.548 42.059 -0.809 0.000 1.240 97 L HN 0.632 nan 8.230 nan 0.000 0.427 98 T N -0.535 113.827 114.554 -0.320 0.000 2.902 98 T HA 0.591 4.942 4.350 0.002 0.000 0.283 98 T C -0.705 173.997 174.700 0.005 0.000 1.009 98 T CA -0.545 61.470 62.100 -0.142 0.000 1.051 98 T CB 1.389 70.177 68.868 -0.133 0.000 0.999 98 T HN 0.443 nan 8.240 nan 0.000 0.474 99 Y N 0.125 120.377 120.300 -0.081 0.000 2.545 99 Y HA 0.795 5.346 4.550 0.002 0.000 0.348 99 Y C -0.530 175.300 175.900 -0.118 0.000 1.002 99 Y CA -1.591 56.456 58.100 -0.088 0.000 1.039 99 Y CB 1.813 40.223 38.460 -0.083 0.000 1.271 99 Y HN 0.911 nan 8.280 nan 0.000 0.467 100 R N 3.948 124.440 120.500 -0.013 0.000 2.483 100 R HA 0.532 4.873 4.340 0.002 0.000 0.303 100 R C -1.845 174.460 176.300 0.009 0.000 0.987 100 R CA -0.703 55.340 56.100 -0.095 0.000 0.881 100 R CB 1.092 31.345 30.300 -0.079 0.000 1.177 100 R HN 0.976 nan 8.270 nan 0.000 0.451 101 I N 6.208 126.765 120.570 -0.022 0.000 2.311 101 I HA 0.020 4.191 4.170 0.002 0.000 0.297 101 I C 1.400 177.474 176.117 -0.071 0.000 1.131 101 I CA -0.280 60.982 61.300 -0.063 0.000 1.289 101 I CB 1.215 39.134 38.000 -0.135 0.000 1.446 101 I HN 0.528 nan 8.210 nan 0.000 0.524 102 V N 4.680 124.583 119.914 -0.018 0.000 2.515 102 V HA -0.173 3.948 4.120 0.002 0.000 0.250 102 V C 0.722 176.857 176.094 0.068 0.000 1.058 102 V CA 1.424 63.747 62.300 0.039 0.000 1.064 102 V CB -1.489 30.371 31.823 0.061 0.000 0.675 102 V HN 0.991 nan 8.190 nan 0.000 0.461 103 N N -2.295 116.420 118.700 0.024 0.000 3.344 103 N HA 0.432 5.173 4.740 0.002 0.000 0.296 103 N C -1.485 173.970 175.510 -0.092 0.000 1.571 103 N CA -0.953 52.154 53.050 0.096 0.000 0.844 103 N CB 1.055 39.638 38.487 0.160 0.000 1.718 103 N HN 0.020 nan 8.380 nan 0.000 0.589 104 Y N -1.511 118.856 120.300 0.111 0.000 2.512 104 Y HA 0.540 5.091 4.550 0.002 0.000 0.348 104 Y C 0.094 175.864 175.900 -0.216 0.000 0.990 104 Y CA -0.889 57.203 58.100 -0.012 0.000 1.033 104 Y CB 2.524 40.974 38.460 -0.016 0.000 1.259 104 Y HN 0.624 nan 8.280 nan 0.000 0.461 105 T N 3.853 118.139 114.554 -0.447 0.000 2.832 105 T HA 0.182 4.533 4.350 0.002 0.000 0.296 105 T C -1.697 172.881 174.700 -0.204 0.000 0.968 105 T CA -1.687 60.057 62.100 -0.593 0.000 1.107 105 T CB 0.742 68.888 68.868 -1.203 0.000 0.916 105 T HN 0.433 nan 8.240 nan 0.000 0.517 106 P HA -0.101 nan 4.420 nan 0.000 0.217 106 P C 0.948 178.220 177.300 -0.047 0.000 1.151 106 P CA 0.994 64.062 63.100 -0.053 0.000 0.849 106 P CB 0.104 31.788 31.700 -0.027 0.000 0.787 107 D N -1.418 118.951 120.400 -0.052 0.000 2.203 107 D HA -0.098 4.543 4.640 0.002 0.000 0.199 107 D C 0.698 176.998 176.300 -0.001 0.000 0.997 107 D CA 1.187 55.179 54.000 -0.013 0.000 0.863 107 D CB -0.285 40.538 40.800 0.038 0.000 0.928 107 D HN 0.142 nan 8.370 nan 0.000 0.458 108 L N -0.760 120.453 121.223 -0.016 0.000 2.376 108 L HA 0.431 4.771 4.340 0.002 0.000 0.258 108 L C -2.302 174.572 176.870 0.006 0.000 1.013 108 L CA -2.521 52.325 54.840 0.010 0.000 0.822 108 L CB 1.694 43.770 42.059 0.029 0.000 1.388 108 L HN -0.303 nan 8.230 nan 0.000 0.413 109 P HA 0.177 nan 4.420 nan 0.000 0.267 109 P C 0.177 177.493 177.300 0.026 0.000 1.200 109 P CA -0.142 62.960 63.100 0.004 0.000 0.772 109 P CB 0.542 32.245 31.700 0.006 0.000 0.855 110 K N 1.744 122.126 120.400 -0.030 0.000 2.103 110 K HA -0.166 4.155 4.320 0.002 0.000 0.207 110 K C 1.389 178.058 176.600 0.115 0.000 1.048 110 K CA 1.825 58.092 56.287 -0.034 0.000 0.930 110 K CB -0.408 31.816 32.500 -0.461 0.000 0.716 110 K HN 0.656 nan 8.250 nan 0.000 0.444 111 D N 1.032 121.463 120.400 0.051 0.000 2.219 111 D HA -0.132 4.509 4.640 0.002 0.000 0.205 111 D C 1.737 178.084 176.300 0.079 0.000 0.970 111 D CA 1.149 55.193 54.000 0.075 0.000 0.851 111 D CB -0.062 40.762 40.800 0.039 0.000 0.943 111 D HN 0.123 nan 8.370 nan 0.000 0.488 112 A N 1.127 123.987 122.820 0.067 0.000 1.969 112 A HA -0.012 4.309 4.320 0.002 0.000 0.218 112 A C 2.624 180.254 177.584 0.078 0.000 1.169 112 A CA 1.301 53.377 52.037 0.064 0.000 0.635 112 A CB -0.657 18.374 19.000 0.053 0.000 0.810 112 A HN 0.189 nan 8.150 nan 0.000 0.445 113 V N 0.858 120.840 119.914 0.115 0.000 2.233 113 V HA -0.292 3.829 4.120 0.002 0.000 0.247 113 V C 2.163 178.309 176.094 0.086 0.000 1.050 113 V CA 2.275 64.640 62.300 0.108 0.000 1.010 113 V CB -1.089 30.825 31.823 0.152 0.000 0.637 113 V HN 0.458 nan 8.190 nan 0.000 0.444 114 D N 0.477 120.982 120.400 0.174 0.000 2.116 114 D HA -0.163 4.478 4.640 0.002 0.000 0.193 114 D C 2.441 178.789 176.300 0.080 0.000 0.998 114 D CA 1.932 56.021 54.000 0.148 0.000 0.836 114 D CB -0.466 40.457 40.800 0.205 0.000 0.951 114 D HN 0.403 nan 8.370 nan 0.000 0.449 115 S N -0.058 115.684 115.700 0.069 0.000 2.400 115 S HA -0.146 4.324 4.470 0.002 0.000 0.232 115 S C 1.979 176.590 174.600 0.017 0.000 1.025 115 S CA 1.156 59.377 58.200 0.035 0.000 0.993 115 S CB -0.119 63.096 63.200 0.025 0.000 0.808 115 S HN 0.404 nan 8.310 nan 0.000 0.478 116 A N 0.819 123.660 122.820 0.035 0.000 1.930 116 A HA 0.074 4.395 4.320 0.002 0.000 0.215 116 A C 2.255 179.872 177.584 0.056 0.000 1.176 116 A CA 0.956 53.042 52.037 0.082 0.000 0.632 116 A CB -0.649 18.390 19.000 0.065 0.000 0.819 116 A HN 0.333 nan 8.150 nan 0.000 0.445 117 V N 0.370 120.254 119.914 -0.050 0.000 2.219 117 V HA -0.289 3.832 4.120 0.002 0.000 0.248 117 V C 2.544 178.525 176.094 -0.188 0.000 1.053 117 V CA 2.476 64.693 62.300 -0.140 0.000 1.009 117 V CB -0.973 30.741 31.823 -0.181 0.000 0.636 117 V HN 0.665 nan 8.190 nan 0.000 0.445 118 E N 0.252 120.375 120.200 -0.129 0.000 2.204 118 E HA -0.189 4.162 4.350 0.002 0.000 0.195 118 E C 2.132 178.695 176.600 -0.062 0.000 0.990 118 E CA 1.355 57.683 56.400 -0.119 0.000 0.821 118 E CB -0.278 29.422 29.700 -0.001 0.000 0.750 118 E HN 0.529 nan 8.360 nan 0.000 0.477 119 K N -0.464 119.923 120.400 -0.022 0.000 2.057 119 K HA -0.071 4.250 4.320 0.002 0.000 0.207 119 K C 2.089 178.803 176.600 0.190 0.000 1.049 119 K CA 1.072 57.355 56.287 -0.006 0.000 0.931 119 K CB -0.197 32.170 32.500 -0.221 0.000 0.714 119 K HN 0.196 nan 8.250 nan 0.000 0.440 120 A N 1.238 124.212 122.820 0.256 0.000 1.933 120 A HA -0.156 4.165 4.320 0.002 0.000 0.218 120 A C 1.948 179.562 177.584 0.051 0.000 1.175 120 A CA 1.170 53.307 52.037 0.167 0.000 0.628 120 A CB -0.379 18.637 19.000 0.027 0.000 0.814 120 A HN 0.083 nan 8.150 nan 0.000 0.444 121 L N -0.478 120.652 121.223 -0.154 0.000 1.976 121 L HA -0.131 4.210 4.340 0.002 0.000 0.209 121 L C 2.363 179.191 176.870 -0.070 0.000 1.071 121 L CA 2.205 56.808 54.840 -0.394 0.000 0.746 121 L CB -1.489 40.115 42.059 -0.759 0.000 0.890 121 L HN 0.276 nan 8.230 nan 0.000 0.432 122 K N -0.208 120.187 120.400 -0.008 0.000 2.059 122 K HA -0.178 4.143 4.320 0.002 0.000 0.212 122 K C 2.157 178.805 176.600 0.080 0.000 1.050 122 K CA 1.257 57.589 56.287 0.075 0.000 0.927 122 K CB -0.887 31.637 32.500 0.039 0.000 0.714 122 K HN 0.050 nan 8.250 nan 0.000 0.447 123 V N -0.601 119.337 119.914 0.039 0.000 2.453 123 V HA -0.257 3.864 4.120 0.002 0.000 0.252 123 V C 1.460 177.458 176.094 -0.160 0.000 1.068 123 V CA 1.974 64.240 62.300 -0.056 0.000 1.070 123 V CB -0.333 31.435 31.823 -0.091 0.000 0.664 123 V HN 0.458 nan 8.190 nan 0.000 0.461 124 W N -0.544 120.827 121.300 0.118 0.000 2.576 124 W HA 0.044 4.704 4.660 0.000 0.000 0.275 124 W C 2.402 179.019 176.519 0.162 0.000 1.241 124 W CA 0.710 58.135 57.345 0.133 0.000 1.328 124 W CB -0.113 29.424 29.460 0.128 0.000 1.092 124 W HN 0.200 nan 8.180 nan 0.000 0.586 125 E N 1.311 121.755 120.200 0.407 0.000 2.110 125 E HA -0.220 4.131 4.350 0.002 0.000 0.193 125 E C 1.613 178.325 176.600 0.187 0.000 0.988 125 E CA 1.346 57.933 56.400 0.312 0.000 0.804 125 E CB -0.071 29.837 29.700 0.346 0.000 0.745 125 E HN 0.322 nan 8.360 nan 0.000 0.458 126 E N -0.054 120.234 120.200 0.147 0.000 2.333 126 E HA -0.139 4.212 4.350 0.002 0.000 0.198 126 E C 1.675 178.330 176.600 0.092 0.000 1.007 126 E CA 1.171 57.627 56.400 0.095 0.000 0.845 126 E CB 0.290 30.024 29.700 0.058 0.000 0.766 126 E HN 0.331 nan 8.360 nan 0.000 0.507 127 V N -2.029 117.965 119.914 0.133 0.000 3.276 127 V HA 0.201 4.322 4.120 0.002 0.000 0.319 127 V C 0.310 176.495 176.094 0.152 0.000 1.427 127 V CA 0.187 62.564 62.300 0.128 0.000 1.102 127 V CB 0.164 32.065 31.823 0.130 0.000 1.020 127 V HN 0.099 nan 8.190 nan 0.000 0.456 128 T N -3.157 111.493 114.554 0.160 0.000 2.778 128 T HA 0.594 4.945 4.350 0.002 0.000 0.293 128 T C -2.858 171.901 174.700 0.099 0.000 1.144 128 T CA -1.046 61.146 62.100 0.154 0.000 1.010 128 T CB 1.590 70.585 68.868 0.212 0.000 1.325 128 T HN 0.012 nan 8.240 nan 0.000 0.515 129 P HA 0.305 nan 4.420 nan 0.000 0.249 129 P C -0.410 176.866 177.300 -0.040 0.000 1.544 129 P CA -0.306 62.813 63.100 0.031 0.000 0.932 129 P CB -0.179 31.547 31.700 0.044 0.000 1.524 130 L N 0.574 121.751 121.223 -0.077 0.000 2.418 130 L HA 0.412 4.753 4.340 0.002 0.000 0.265 130 L C 0.955 177.642 176.870 -0.304 0.000 1.143 130 L CA 0.722 55.400 54.840 -0.270 0.000 0.809 130 L CB 0.188 42.047 42.059 -0.333 0.000 1.124 130 L HN -0.031 nan 8.230 nan 0.000 0.456 131 T N 0.934 115.133 114.554 -0.592 0.000 2.894 131 T HA 0.632 4.983 4.350 0.002 0.000 0.309 131 T C -0.868 173.209 174.700 -1.038 0.000 1.208 131 T CA -0.447 61.353 62.100 -0.500 0.000 1.016 131 T CB 1.341 70.187 68.868 -0.037 0.000 1.192 131 T HN 0.064 nan 8.240 nan 0.000 0.491 132 F N 1.538 121.453 119.950 -0.059 0.000 2.522 132 F HA 0.729 5.257 4.527 0.001 0.000 0.324 132 F C 0.709 176.544 175.800 0.059 0.000 1.077 132 F CA -0.699 57.259 58.000 -0.072 0.000 0.944 132 F CB 2.183 41.233 39.000 0.083 0.000 1.175 132 F HN 0.686 nan 8.300 nan 0.000 0.468 133 S N 1.772 117.526 115.700 0.090 0.000 2.570 133 S HA 0.624 5.095 4.470 0.002 0.000 0.286 133 S C -1.076 173.306 174.600 -0.364 0.000 1.099 133 S CA -1.102 57.137 58.200 0.066 0.000 0.913 133 S CB 2.092 65.407 63.200 0.192 0.000 1.085 133 S HN 0.744 nan 8.310 nan 0.000 0.480 134 R N 1.717 121.924 120.500 -0.488 0.000 2.198 134 R HA 0.450 4.791 4.340 0.002 0.000 0.339 134 R C -1.256 174.717 176.300 -0.544 0.000 1.020 134 R CA -0.687 54.869 56.100 -0.906 0.000 0.864 134 R CB 0.112 29.897 30.300 -0.859 0.000 1.105 134 R HN 0.567 nan 8.270 nan 0.000 0.463 135 L N 5.422 126.341 121.223 -0.507 0.000 2.331 135 L HA 0.181 4.522 4.340 0.002 0.000 0.278 135 L C 0.270 176.896 176.870 -0.408 0.000 1.106 135 L CA 0.282 54.950 54.840 -0.288 0.000 0.824 135 L CB 0.539 42.503 42.059 -0.158 0.000 1.142 135 L HN 0.678 nan 8.230 nan 0.000 0.443 136 Y N 0.264 120.534 120.300 -0.050 0.000 2.497 136 Y HA 0.143 4.695 4.550 0.002 0.000 0.265 136 Y C 0.810 176.713 175.900 0.006 0.000 1.111 136 Y CA -0.222 57.873 58.100 -0.009 0.000 1.288 136 Y CB 0.485 38.948 38.460 0.006 0.000 1.082 136 Y HN 0.628 nan 8.280 nan 0.000 0.536 137 E N -1.157 119.119 120.200 0.127 0.000 2.433 137 E HA 0.614 4.965 4.350 0.002 0.000 0.273 137 E C -0.006 176.616 176.600 0.037 0.000 0.950 137 E CA -0.922 55.525 56.400 0.078 0.000 0.796 137 E CB 2.106 31.854 29.700 0.079 0.000 1.330 137 E HN 0.056 nan 8.360 nan 0.000 0.455 138 G N 0.670 109.489 108.800 0.032 0.000 2.860 138 G HA2 -0.186 3.775 3.960 0.002 0.000 0.553 138 G HA3 -0.186 3.775 3.960 0.002 0.000 0.553 138 G C -1.029 173.878 174.900 0.012 0.000 1.439 138 G CA -0.315 44.797 45.100 0.019 0.000 0.879 138 G HN 0.536 nan 8.290 nan 0.000 0.545 139 E N 0.248 120.455 120.200 0.011 0.000 2.130 139 E HA 0.627 4.978 4.350 0.002 0.000 0.284 139 E C 0.836 177.438 176.600 0.002 0.000 1.018 139 E CA 0.633 57.040 56.400 0.011 0.000 0.817 139 E CB 1.247 30.957 29.700 0.017 0.000 1.078 139 E HN 1.045 nan 8.360 nan 0.000 0.396 140 A N 3.122 125.937 122.820 -0.008 0.000 2.264 140 A HA 0.252 4.573 4.320 0.002 0.000 0.304 140 A C 0.660 178.234 177.584 -0.016 0.000 1.100 140 A CA -0.551 51.468 52.037 -0.030 0.000 0.839 140 A CB 0.492 19.456 19.000 -0.061 0.000 1.121 140 A HN 0.628 nan 8.150 nan 0.000 0.496 141 D N 0.218 120.573 120.400 -0.074 0.000 2.103 141 D HA -0.122 4.519 4.640 0.002 0.000 0.190 141 D C 0.371 176.660 176.300 -0.018 0.000 0.997 141 D CA 1.763 55.688 54.000 -0.125 0.000 0.833 141 D CB -0.173 40.305 40.800 -0.537 0.000 0.961 141 D HN 0.533 nan 8.370 nan 0.000 0.447 142 I N 2.112 122.658 120.570 -0.039 0.000 2.287 142 I HA 0.072 4.243 4.170 0.002 0.000 0.290 142 I C 0.132 176.300 176.117 0.084 0.000 1.069 142 I CA -0.256 61.078 61.300 0.056 0.000 1.237 142 I CB 0.699 38.719 38.000 0.033 0.000 1.418 142 I HN -0.225 nan 8.210 nan 0.000 0.481 143 M N 7.273 126.926 119.600 0.090 0.000 2.144 143 M HA 0.431 4.912 4.480 0.002 0.000 0.356 143 M C -0.430 175.947 176.300 0.127 0.000 1.217 143 M CA -0.220 55.139 55.300 0.099 0.000 1.087 143 M CB 1.111 33.772 32.600 0.102 0.000 1.609 143 M HN 0.384 nan 8.290 nan 0.000 0.467 144 I N 2.969 123.606 120.570 0.111 0.000 2.362 144 I HA 0.384 4.555 4.170 0.002 0.000 0.289 144 I C 0.152 176.324 176.117 0.092 0.000 0.994 144 I CA -0.138 61.234 61.300 0.120 0.000 1.158 144 I CB 1.568 39.614 38.000 0.077 0.000 1.315 144 I HN 0.743 nan 8.210 nan 0.000 0.451 145 S N 4.888 120.683 115.700 0.157 0.000 2.588 145 S HA 0.702 5.173 4.470 0.002 0.000 0.275 145 S C -0.992 173.589 174.600 -0.032 0.000 1.130 145 S CA -0.822 57.430 58.200 0.087 0.000 0.855 145 S CB 1.446 64.721 63.200 0.125 0.000 1.116 145 S HN 0.242 nan 8.310 nan 0.000 0.472 146 F N 0.922 120.918 119.950 0.077 0.000 2.422 146 F HA 0.804 5.332 4.527 0.002 0.000 0.333 146 F C 0.678 176.507 175.800 0.048 0.000 1.095 146 F CA -0.005 58.038 58.000 0.072 0.000 1.038 146 F CB 1.938 40.943 39.000 0.008 0.000 1.156 146 F HN 1.030 nan 8.300 nan 0.000 0.483 147 A N 2.253 125.204 122.820 0.219 0.000 2.547 147 A HA 0.805 5.126 4.320 0.002 0.000 0.297 147 A C -1.839 175.833 177.584 0.146 0.000 1.056 147 A CA -0.663 51.407 52.037 0.056 0.000 0.688 147 A CB 1.386 20.171 19.000 -0.359 0.000 1.282 147 A HN 0.489 nan 8.150 nan 0.000 0.400 148 V N 3.974 123.973 119.914 0.140 0.000 2.735 148 V HA 0.543 4.664 4.120 0.002 0.000 0.310 148 V C 0.892 177.121 176.094 0.226 0.000 1.061 148 V CA -0.918 61.491 62.300 0.183 0.000 0.913 148 V CB 1.604 33.507 31.823 0.134 0.000 1.005 148 V HN 1.099 nan 8.190 nan 0.000 0.428 149 R N 1.740 122.395 120.500 0.259 0.000 3.574 149 R HA -0.267 4.074 4.340 0.002 0.000 0.550 149 R C 0.607 177.116 176.300 0.349 0.000 0.241 149 R CA 1.928 58.189 56.100 0.268 0.000 1.680 149 R CB -0.930 29.473 30.300 0.171 0.000 0.852 149 R HN 0.890 nan 8.270 nan 0.000 0.613 150 E N 3.494 123.838 120.200 0.240 0.000 2.194 150 E HA 0.164 4.515 4.350 0.002 0.000 0.284 150 E C 0.395 177.126 176.600 0.218 0.000 1.035 150 E CA 0.013 56.521 56.400 0.179 0.000 0.836 150 E CB 0.484 30.236 29.700 0.087 0.000 1.070 150 E HN 0.476 nan 8.360 nan 0.000 0.401 151 H N 1.448 120.518 119.070 0.001 0.000 4.258 151 H HA 0.392 4.949 4.556 0.001 0.000 0.430 151 H C 0.885 176.175 175.328 -0.064 0.000 1.305 151 H CA -0.177 55.856 56.048 -0.024 0.000 0.912 151 H CB -0.067 29.681 29.762 -0.023 0.000 0.937 151 H HN 0.459 nan 8.280 nan 0.000 0.783 152 G N 0.314 109.084 108.800 -0.049 0.000 2.882 152 G HA2 0.064 4.025 3.960 0.002 0.000 0.206 152 G HA3 0.064 4.025 3.960 0.002 0.000 0.206 152 G C -0.529 174.230 174.900 -0.235 0.000 1.155 152 G CA 0.844 45.862 45.100 -0.136 0.000 0.800 152 G HN 0.776 nan 8.290 nan 0.000 0.524 153 D N -2.250 117.932 120.400 -0.363 0.000 2.610 153 D HA 0.274 4.915 4.640 0.002 0.000 0.271 153 D C 0.099 176.227 176.300 -0.286 0.000 1.174 153 D CA -1.454 52.381 54.000 -0.274 0.000 0.949 153 D CB -0.032 40.804 40.800 0.061 0.000 1.430 153 D HN -0.082 nan 8.370 nan 0.000 0.467 154 F N -1.030 118.849 119.950 -0.118 0.000 2.772 154 F HA 0.126 4.654 4.527 0.001 0.000 0.302 154 F C 0.002 175.378 175.800 -0.707 0.000 1.225 154 F CA 0.155 57.895 58.000 -0.434 0.000 1.429 154 F CB -0.193 38.425 39.000 -0.636 0.000 1.104 154 F HN 0.161 nan 8.300 nan 0.000 0.550 155 Y N 0.172 120.485 120.300 0.022 0.000 2.535 155 Y HA 0.267 4.818 4.550 0.002 0.000 0.351 155 Y C -2.337 173.557 175.900 -0.009 0.000 1.050 155 Y CA -3.362 54.761 58.100 0.039 0.000 1.168 155 Y CB -0.224 38.259 38.460 0.039 0.000 1.116 155 Y HN -0.150 nan 8.280 nan 0.000 0.654 156 P HA -0.104 nan 4.420 nan 0.000 0.264 156 P C 0.182 177.596 177.300 0.189 0.000 1.183 156 P CA 0.639 63.816 63.100 0.129 0.000 0.763 156 P CB 0.834 32.606 31.700 0.121 0.000 0.807 157 F N 1.827 121.967 119.950 0.317 0.000 2.527 157 F HA -0.036 4.492 4.527 0.001 0.000 0.316 157 F C 1.857 177.725 175.800 0.113 0.000 1.258 157 F CA 0.074 58.162 58.000 0.146 0.000 1.314 157 F CB 0.416 39.443 39.000 0.044 0.000 1.200 157 F HN 0.367 nan 8.300 nan 0.000 0.577 158 D N -0.759 119.843 120.400 0.338 0.000 2.503 158 D HA 0.333 4.974 4.640 0.002 0.000 0.218 158 D C 0.505 176.872 176.300 0.111 0.000 1.183 158 D CA 0.466 54.580 54.000 0.189 0.000 0.827 158 D CB 0.302 41.202 40.800 0.168 0.000 1.034 158 D HN 0.770 nan 8.370 nan 0.000 0.510 159 G N 0.813 109.671 108.800 0.096 0.000 2.660 159 G HA2 -0.142 3.819 3.960 0.002 0.000 0.247 159 G HA3 -0.142 3.819 3.960 0.002 0.000 0.247 159 G C -2.768 172.130 174.900 -0.003 0.000 1.328 159 G CA -0.833 44.293 45.100 0.043 0.000 0.884 159 G HN 0.149 nan 8.290 nan 0.000 0.531 160 P HA 0.409 nan 4.420 nan 0.000 0.265 160 P C 1.076 178.338 177.300 -0.062 0.000 1.193 160 P CA 2.106 65.169 63.100 -0.062 0.000 0.765 160 P CB 0.508 32.178 31.700 -0.050 0.000 0.823 161 G N 3.049 111.786 108.800 -0.105 0.000 2.645 161 G HA2 -0.309 3.652 3.960 0.002 0.000 0.246 161 G HA3 -0.309 3.652 3.960 0.002 0.000 0.246 161 G C 0.283 175.149 174.900 -0.056 0.000 1.322 161 G CA 0.077 45.125 45.100 -0.088 0.000 0.898 161 G HN 0.651 nan 8.290 nan 0.000 0.573 162 N N -2.159 116.522 118.700 -0.032 0.000 1.241 162 N HA -0.279 4.462 4.740 0.002 0.000 0.135 162 N C 0.944 176.451 175.510 -0.004 0.000 0.723 162 N CA 1.951 54.999 53.050 -0.004 0.000 0.950 162 N CB -1.507 36.994 38.487 0.024 0.000 1.215 162 N HN 1.646 nan 8.380 nan 0.000 0.520 163 V N 2.960 122.902 119.914 0.046 0.000 2.452 163 V HA -0.059 4.062 4.120 0.002 0.000 0.286 163 V C 1.886 177.965 176.094 -0.026 0.000 0.995 163 V CA 0.585 62.927 62.300 0.070 0.000 1.116 163 V CB -0.474 31.473 31.823 0.206 0.000 0.954 163 V HN 0.330 nan 8.190 nan 0.000 0.473 164 L N 3.763 124.954 121.223 -0.053 0.000 2.202 164 L HA 0.433 4.774 4.340 0.002 0.000 0.205 164 L C 1.052 177.904 176.870 -0.030 0.000 1.083 164 L CA 1.293 56.092 54.840 -0.068 0.000 0.790 164 L CB -0.124 41.894 42.059 -0.068 0.000 0.942 164 L HN 0.826 nan 8.230 nan 0.000 0.452 165 A N -1.287 121.519 122.820 -0.024 0.000 2.566 165 A HA 0.597 4.918 4.320 0.002 0.000 0.290 165 A C -1.527 176.132 177.584 0.126 0.000 1.071 165 A CA -0.592 51.381 52.037 -0.107 0.000 0.658 165 A CB 0.965 19.736 19.000 -0.383 0.000 1.285 165 A HN 0.347 nan 8.150 nan 0.000 0.427 166 H N -1.233 117.871 119.070 0.057 0.000 3.012 166 H HA 0.873 5.430 4.556 0.001 0.000 0.367 166 H C -0.720 174.430 175.328 -0.296 0.000 1.211 166 H CA -0.681 55.311 56.048 -0.093 0.000 1.139 166 H CB 1.871 31.569 29.762 -0.107 0.000 1.838 166 H HN 1.433 nan 8.280 nan 0.000 0.550 167 A N 1.774 124.483 122.820 -0.186 0.000 2.515 167 A HA 0.536 4.857 4.320 0.002 0.000 0.296 167 A C -2.030 175.254 177.584 -0.501 0.000 1.094 167 A CA -0.818 51.046 52.037 -0.289 0.000 0.718 167 A CB 1.465 20.428 19.000 -0.060 0.000 1.307 167 A HN 0.574 nan 8.150 nan 0.000 0.408 168 Y N 1.177 121.310 120.300 -0.278 0.000 2.326 168 Y HA 0.514 5.065 4.550 0.002 0.000 0.337 168 Y C 1.136 176.837 175.900 -0.332 0.000 1.023 168 Y CA 0.308 58.215 58.100 -0.322 0.000 1.143 168 Y CB 1.330 39.624 38.460 -0.277 0.000 1.183 168 Y HN 0.930 nan 8.280 nan 0.000 0.485 169 A N 5.693 128.220 122.820 -0.489 0.000 2.615 169 A HA 0.076 4.397 4.320 0.002 0.000 0.230 169 A C -2.386 174.950 177.584 -0.413 0.000 1.062 169 A CA -0.946 50.698 52.037 -0.656 0.000 0.758 169 A CB -0.601 17.691 19.000 -1.179 0.000 0.995 169 A HN 0.526 nan 8.150 nan 0.000 0.511 170 P HA 0.338 nan 4.420 nan 0.000 0.263 170 P C 0.606 177.370 177.300 -0.894 0.000 1.175 170 P CA 1.636 64.122 63.100 -1.023 0.000 0.761 170 P CB 0.444 31.353 31.700 -1.318 0.000 0.794 171 G N 2.842 110.999 108.800 -1.072 0.000 2.356 171 G HA2 0.244 4.205 3.960 0.002 0.000 0.288 171 G HA3 0.244 4.205 3.960 0.002 0.000 0.288 171 G C -3.367 171.404 174.900 -0.215 0.000 1.302 171 G CA -0.773 44.005 45.100 -0.537 0.000 0.887 171 G HN 0.358 nan 8.290 nan 0.000 0.521 172 P HA 0.562 nan 4.420 nan 0.000 0.278 172 P C 0.966 178.250 177.300 -0.027 0.000 1.266 172 P CA 1.300 64.403 63.100 0.004 0.000 0.807 172 P CB 1.310 33.003 31.700 -0.011 0.000 1.094 173 G N 1.442 110.240 108.800 -0.004 0.000 2.552 173 G HA2 -0.311 3.650 3.960 0.002 0.000 0.265 173 G HA3 -0.311 3.650 3.960 0.002 0.000 0.265 173 G C 0.836 175.686 174.900 -0.084 0.000 1.234 173 G CA 0.379 45.448 45.100 -0.051 0.000 0.944 173 G HN 0.507 nan 8.290 nan 0.000 0.568 174 I N 0.157 120.613 120.570 -0.189 0.000 2.462 174 I HA -0.098 4.073 4.170 0.002 0.000 0.259 174 I C 1.090 176.960 176.117 -0.411 0.000 1.156 174 I CA 1.281 62.359 61.300 -0.369 0.000 1.417 174 I CB -1.431 36.142 38.000 -0.712 0.000 1.088 174 I HN 0.466 nan 8.210 nan 0.000 0.442 175 N N 1.466 120.014 118.700 -0.254 0.000 2.441 175 N HA 0.390 5.131 4.740 0.002 0.000 0.251 175 N C 1.322 176.874 175.510 0.070 0.000 1.242 175 N CA 1.282 54.260 53.050 -0.120 0.000 0.898 175 N CB 0.423 38.808 38.487 -0.170 0.000 1.100 175 N HN 0.465 nan 8.380 nan 0.000 0.443 176 G N 0.236 109.123 108.800 0.144 0.000 2.253 176 G HA2 -0.262 3.699 3.960 0.002 0.000 0.251 176 G HA3 -0.262 3.699 3.960 0.002 0.000 0.251 176 G C -0.475 174.560 174.900 0.224 0.000 0.998 176 G CA 0.098 45.439 45.100 0.402 0.000 0.621 176 G HN 0.603 nan 8.290 nan 0.000 0.524 177 D N 0.859 121.344 120.400 0.142 0.000 2.253 177 D HA 0.690 5.331 4.640 0.002 0.000 0.249 177 D C 0.323 176.601 176.300 -0.038 0.000 1.049 177 D CA 0.735 54.777 54.000 0.070 0.000 0.929 177 D CB 1.568 42.397 40.800 0.049 0.000 1.176 177 D HN 0.832 nan 8.370 nan 0.000 0.437 178 A N 1.866 124.626 122.820 -0.101 0.000 2.335 178 A HA 0.512 4.833 4.320 0.002 0.000 0.304 178 A C -1.036 176.392 177.584 -0.259 0.000 1.118 178 A CA -0.659 51.234 52.037 -0.239 0.000 0.757 178 A CB 0.379 19.291 19.000 -0.148 0.000 1.188 178 A HN 0.657 nan 8.150 nan 0.000 0.460 179 H N 0.520 119.516 119.070 -0.124 0.000 2.499 179 H HA 0.633 5.190 4.556 0.002 0.000 0.340 179 H C -1.455 173.567 175.328 -0.511 0.000 1.148 179 H CA -0.528 55.457 56.048 -0.106 0.000 1.215 179 H CB 1.772 31.677 29.762 0.237 0.000 1.529 179 H HN 0.573 nan 8.280 nan 0.000 0.510 180 F N 0.655 120.531 119.950 -0.124 0.000 2.493 180 F HA 0.095 4.623 4.527 0.001 0.000 0.329 180 F C 0.249 175.783 175.800 -0.444 0.000 1.126 180 F CA -1.003 56.713 58.000 -0.472 0.000 0.937 180 F CB 1.359 39.625 39.000 -1.225 0.000 1.146 180 F HN 0.528 nan 8.300 nan 0.000 0.442 181 D N 3.022 122.953 120.400 -0.781 0.000 2.368 181 D HA -0.085 4.556 4.640 0.002 0.000 0.268 181 D C 0.548 176.957 176.300 0.182 0.000 1.298 181 D CA 0.612 54.150 54.000 -0.770 0.000 0.938 181 D CB 0.532 40.751 40.800 -0.969 0.000 1.101 181 D HN 0.533 nan 8.370 nan 0.000 0.509 182 D N 2.304 122.854 120.400 0.251 0.000 2.349 182 D HA -0.070 4.571 4.640 0.002 0.000 0.224 182 D C 0.458 176.849 176.300 0.151 0.000 1.029 182 D CA 0.111 54.360 54.000 0.414 0.000 0.879 182 D CB 0.350 41.370 40.800 0.366 0.000 0.906 182 D HN 0.417 nan 8.370 nan 0.000 0.528 183 D N 0.722 121.152 120.400 0.050 0.000 2.363 183 D HA -0.038 4.603 4.640 0.002 0.000 0.226 183 D C 0.414 176.643 176.300 -0.119 0.000 1.020 183 D CA 0.415 54.402 54.000 -0.022 0.000 0.892 183 D CB 0.346 41.143 40.800 -0.005 0.000 0.900 183 D HN 0.333 nan 8.370 nan 0.000 0.531 184 E N 0.403 120.480 120.200 -0.206 0.000 2.314 184 E HA 0.175 4.526 4.350 0.002 0.000 0.262 184 E C 0.118 176.392 176.600 -0.543 0.000 1.093 184 E CA -0.510 55.591 56.400 -0.499 0.000 0.908 184 E CB 0.665 29.770 29.700 -0.992 0.000 1.091 184 E HN -0.112 nan 8.360 nan 0.000 0.425 185 Q N 1.030 120.497 119.800 -0.554 0.000 2.421 185 Q HA 0.169 4.510 4.340 0.002 0.000 0.242 185 Q C -1.620 174.096 176.000 -0.474 0.000 1.024 185 Q CA -0.201 55.366 55.803 -0.393 0.000 0.891 185 Q CB 0.083 28.695 28.738 -0.209 0.000 1.222 185 Q HN 0.336 nan 8.270 nan 0.000 0.483 186 W N 3.207 124.495 121.300 -0.020 0.000 2.356 186 W HA 0.340 5.000 4.660 0.001 0.000 0.311 186 W C 0.378 176.892 176.519 -0.009 0.000 1.328 186 W CA -0.468 56.875 57.345 -0.003 0.000 1.251 186 W CB 0.843 30.311 29.460 0.014 0.000 1.280 186 W HN 0.493 nan 8.180 nan 0.000 0.524 187 T N -0.576 114.099 114.554 0.203 0.000 2.885 187 T HA 0.311 4.662 4.350 0.002 0.000 0.285 187 T C 0.825 175.619 174.700 0.158 0.000 1.019 187 T CA -1.162 61.020 62.100 0.136 0.000 1.010 187 T CB 1.947 70.860 68.868 0.075 0.000 1.022 187 T HN 0.609 nan 8.240 nan 0.000 0.466 188 K N 0.669 121.138 120.400 0.114 0.000 2.288 188 K HA -0.004 4.317 4.320 0.002 0.000 0.201 188 K C 0.118 176.775 176.600 0.095 0.000 1.048 188 K CA 0.763 57.111 56.287 0.103 0.000 0.956 188 K CB -0.262 32.279 32.500 0.068 0.000 0.746 188 K HN 0.750 nan 8.250 nan 0.000 0.461 189 D N 0.587 121.036 120.400 0.083 0.000 2.567 189 D HA -0.037 4.604 4.640 0.002 0.000 0.275 189 D C 0.498 176.851 176.300 0.088 0.000 1.195 189 D CA -0.326 53.718 54.000 0.074 0.000 1.087 189 D CB 0.334 41.163 40.800 0.048 0.000 1.165 189 D HN 0.038 nan 8.370 nan 0.000 0.609 190 T N -4.147 110.448 114.554 0.069 0.000 3.244 190 T HA 0.124 4.475 4.350 0.002 0.000 0.254 190 T C 1.200 175.932 174.700 0.052 0.000 1.024 190 T CA 0.376 62.519 62.100 0.071 0.000 0.920 190 T CB -1.162 67.737 68.868 0.051 0.000 1.042 190 T HN 0.495 nan 8.240 nan 0.000 0.572 191 T N -2.115 112.463 114.554 0.040 0.000 2.942 191 T HA 0.331 4.682 4.350 0.002 0.000 0.265 191 T C 1.473 176.177 174.700 0.007 0.000 1.062 191 T CA 0.624 62.736 62.100 0.020 0.000 1.139 191 T CB -0.264 68.612 68.868 0.013 0.000 0.883 191 T HN 0.474 nan 8.240 nan 0.000 0.468 192 G N 0.923 109.724 108.800 0.003 0.000 3.414 192 G HA2 0.491 4.452 3.960 0.002 0.000 0.196 192 G HA3 0.491 4.452 3.960 0.002 0.000 0.196 192 G C -0.777 174.105 174.900 -0.031 0.000 1.486 192 G CA -0.361 44.713 45.100 -0.044 0.000 0.811 192 G HN 0.329 nan 8.290 nan 0.000 0.704 193 T N 1.459 115.918 114.554 -0.158 0.000 2.753 193 T HA 0.340 4.691 4.350 0.002 0.000 0.297 193 T C -0.198 174.544 174.700 0.070 0.000 0.981 193 T CA -0.345 61.641 62.100 -0.189 0.000 0.956 193 T CB 0.945 69.374 68.868 -0.732 0.000 0.936 193 T HN 0.365 nan 8.240 nan 0.000 0.463 194 N N 2.816 121.666 118.700 0.250 0.000 2.438 194 N HA 0.038 4.779 4.740 0.002 0.000 0.267 194 N C 1.040 176.771 175.510 0.368 0.000 1.222 194 N CA -0.363 52.869 53.050 0.303 0.000 0.930 194 N CB 0.420 39.079 38.487 0.287 0.000 1.083 194 N HN 0.368 nan 8.380 nan 0.000 0.476 195 L N 5.431 126.874 121.223 0.367 0.000 2.017 195 L HA -0.027 4.314 4.340 0.002 0.000 0.208 195 L C 1.642 178.538 176.870 0.044 0.000 1.073 195 L CA 1.585 56.547 54.840 0.204 0.000 0.745 195 L CB -1.310 40.806 42.059 0.095 0.000 0.894 195 L HN 0.718 nan 8.230 nan 0.000 0.432 196 F N -0.175 119.777 119.950 0.004 0.000 2.025 196 F HA -0.293 4.235 4.527 0.001 0.000 0.297 196 F C 2.374 178.149 175.800 -0.042 0.000 1.132 196 F CA 1.963 59.928 58.000 -0.057 0.000 1.191 196 F CB -0.887 38.060 39.000 -0.088 0.000 0.963 196 F HN 0.063 nan 8.300 nan 0.000 0.481 197 L N -0.080 120.749 121.223 -0.656 0.000 2.010 197 L HA -0.327 4.014 4.340 0.002 0.000 0.219 197 L C 2.340 179.086 176.870 -0.206 0.000 1.077 197 L CA 2.194 56.706 54.840 -0.546 0.000 0.773 197 L CB -0.684 41.369 42.059 -0.011 0.000 0.892 197 L HN 0.189 nan 8.230 nan 0.000 0.436 198 V N -0.872 119.056 119.914 0.023 0.000 2.427 198 V HA -0.229 3.892 4.120 0.002 0.000 0.248 198 V C 2.657 178.881 176.094 0.217 0.000 1.051 198 V CA 1.511 63.901 62.300 0.149 0.000 1.048 198 V CB -1.263 30.711 31.823 0.251 0.000 0.666 198 V HN 0.523 nan 8.190 nan 0.000 0.456 199 A N 0.596 123.482 122.820 0.110 0.000 1.908 199 A HA -0.138 4.183 4.320 0.002 0.000 0.218 199 A C 2.473 180.111 177.584 0.091 0.000 1.181 199 A CA 2.353 54.478 52.037 0.147 0.000 0.627 199 A CB -0.895 18.053 19.000 -0.087 0.000 0.818 199 A HN 0.609 nan 8.150 nan 0.000 0.445 200 A N -0.860 121.905 122.820 -0.092 0.000 1.865 200 A HA -0.223 4.098 4.320 0.002 0.000 0.217 200 A C 2.014 179.779 177.584 0.301 0.000 1.191 200 A CA 2.185 54.228 52.037 0.011 0.000 0.623 200 A CB -1.104 17.661 19.000 -0.392 0.000 0.826 200 A HN 0.802 nan 8.150 nan 0.000 0.444 201 H N -0.263 118.882 119.070 0.125 0.000 2.289 201 H HA -0.165 4.392 4.556 0.001 0.000 0.296 201 H C 2.087 177.496 175.328 0.136 0.000 1.091 201 H CA 2.168 58.322 56.048 0.177 0.000 1.274 201 H CB 0.071 29.931 29.762 0.163 0.000 1.364 201 H HN 0.426 nan 8.280 nan 0.000 0.490 202 E N 0.501 120.897 120.200 0.328 0.000 2.058 202 E HA -0.172 4.179 4.350 0.002 0.000 0.194 202 E C 2.568 179.240 176.600 0.120 0.000 0.997 202 E CA 1.370 57.909 56.400 0.231 0.000 0.801 202 E CB -0.419 29.324 29.700 0.071 0.000 0.746 202 E HN 0.631 nan 8.360 nan 0.000 0.450 203 I N 1.060 121.696 120.570 0.111 0.000 2.335 203 I HA -0.203 3.968 4.170 0.002 0.000 0.251 203 I C 2.460 178.462 176.117 -0.191 0.000 1.129 203 I CA 1.172 62.481 61.300 0.015 0.000 1.402 203 I CB -0.632 37.392 38.000 0.039 0.000 1.069 203 I HN 0.121 nan 8.210 nan 0.000 0.424 204 G N 0.411 109.099 108.800 -0.187 0.000 2.513 204 G HA2 -0.297 3.664 3.960 0.002 0.000 0.219 204 G HA3 -0.297 3.664 3.960 0.002 0.000 0.219 204 G C 1.507 176.175 174.900 -0.387 0.000 1.160 204 G CA 0.981 45.718 45.100 -0.605 0.000 0.767 204 G HN 0.359 nan 8.290 nan 0.000 0.571 205 H N 0.952 119.965 119.070 -0.095 0.000 2.290 205 H HA -0.055 4.502 4.556 0.002 0.000 0.298 205 H C 3.088 178.397 175.328 -0.031 0.000 1.087 205 H CA 1.571 57.632 56.048 0.022 0.000 1.291 205 H CB -0.731 29.051 29.762 0.033 0.000 1.369 205 H HN 0.307 nan 8.280 nan 0.000 0.492 206 S N 0.553 116.317 115.700 0.105 0.000 2.423 206 S HA -0.120 4.351 4.470 0.002 0.000 0.238 206 S C 2.197 176.959 174.600 0.270 0.000 1.028 206 S CA 0.828 59.113 58.200 0.142 0.000 1.000 206 S CB -0.235 63.052 63.200 0.145 0.000 0.797 206 S HN 0.275 nan 8.310 nan 0.000 0.487 207 L N -0.020 121.278 121.223 0.124 0.000 2.592 207 L HA 0.262 4.603 4.340 0.002 0.000 0.227 207 L C 1.678 178.668 176.870 0.199 0.000 1.127 207 L CA 0.430 55.405 54.840 0.225 0.000 0.884 207 L CB 0.095 42.115 42.059 -0.064 0.000 1.065 207 L HN 0.518 nan 8.230 nan 0.000 0.457 208 G N -0.221 108.627 108.800 0.080 0.000 2.205 208 G HA2 -0.189 3.772 3.960 0.002 0.000 0.180 208 G HA3 -0.189 3.772 3.960 0.002 0.000 0.180 208 G C 0.012 175.065 174.900 0.254 0.000 1.004 208 G CA -0.631 44.532 45.100 0.106 0.000 0.670 208 G HN 0.097 nan 8.290 nan 0.000 0.496 209 L N 1.396 122.721 121.223 0.169 0.000 2.292 209 L HA 0.688 5.029 4.340 0.002 0.000 0.284 209 L C 0.866 177.900 176.870 0.273 0.000 1.065 209 L CA -1.103 53.828 54.840 0.151 0.000 0.806 209 L CB 0.851 42.857 42.059 -0.088 0.000 1.175 209 L HN 0.149 nan 8.230 nan 0.000 0.431 210 F N 2.545 122.450 119.950 -0.076 0.000 2.190 210 F HA 0.309 4.836 4.527 0.001 0.000 0.286 210 F C 0.627 176.383 175.800 -0.074 0.000 1.025 210 F CA -0.714 57.057 58.000 -0.382 0.000 1.135 210 F CB 0.385 38.911 39.000 -0.789 0.000 1.748 210 F HN 0.354 nan 8.300 nan 0.000 0.542 211 H N -0.034 118.216 119.070 -1.366 0.000 2.652 211 H HA 0.294 4.851 4.556 0.001 0.000 0.349 211 H C -0.304 174.806 175.328 -0.364 0.000 1.099 211 H CA -0.435 55.186 56.048 -0.712 0.000 1.417 211 H CB 1.003 30.301 29.762 -0.775 0.000 1.457 211 H HN 0.383 nan 8.280 nan 0.000 0.568 212 S N 1.173 116.895 115.700 0.038 0.000 2.586 212 S HA 0.334 4.804 4.470 0.002 0.000 0.274 212 S C 1.115 175.809 174.600 0.155 0.000 1.281 212 S CA -0.355 57.918 58.200 0.122 0.000 1.035 212 S CB 0.849 64.183 63.200 0.222 0.000 0.962 212 S HN 0.774 nan 8.310 nan 0.000 0.512 213 A N 3.759 126.664 122.820 0.141 0.000 2.206 213 A HA 0.127 4.448 4.320 0.002 0.000 0.211 213 A C 0.960 178.714 177.584 0.283 0.000 1.158 213 A CA 0.203 52.354 52.037 0.189 0.000 0.761 213 A CB -0.435 18.623 19.000 0.097 0.000 0.801 213 A HN 0.744 nan 8.150 nan 0.000 0.473 214 N N 0.862 119.708 118.700 0.243 0.000 2.401 214 N HA 0.076 4.817 4.740 0.002 0.000 0.255 214 N C 0.885 176.272 175.510 -0.204 0.000 1.110 214 N CA 0.484 53.578 53.050 0.073 0.000 0.949 214 N CB 0.849 39.385 38.487 0.081 0.000 1.110 214 N HN 0.257 nan 8.380 nan 0.000 0.490 215 T N 2.168 116.375 114.554 -0.578 0.000 2.653 215 T HA -0.205 4.146 4.350 0.002 0.000 0.267 215 T C 1.019 175.404 174.700 -0.525 0.000 1.037 215 T CA 1.417 62.916 62.100 -1.001 0.000 1.159 215 T CB 0.019 68.597 68.868 -0.484 0.000 0.859 215 T HN 0.555 nan 8.240 nan 0.000 0.449 216 E N 1.218 121.282 120.200 -0.227 0.000 2.511 216 E HA 0.297 4.648 4.350 0.002 0.000 0.196 216 E C 0.829 177.421 176.600 -0.012 0.000 1.066 216 E CA 0.026 56.370 56.400 -0.093 0.000 0.871 216 E CB -0.334 29.325 29.700 -0.068 0.000 0.863 216 E HN 0.599 nan 8.360 nan 0.000 0.520 217 A N 1.091 123.927 122.820 0.027 0.000 2.354 217 A HA 0.181 4.502 4.320 0.002 0.000 0.269 217 A C 1.087 178.812 177.584 0.235 0.000 1.109 217 A CA -0.424 51.695 52.037 0.137 0.000 0.800 217 A CB 0.490 19.605 19.000 0.192 0.000 1.045 217 A HN 0.146 nan 8.150 nan 0.000 0.489 218 L N 1.891 123.259 121.223 0.241 0.000 2.131 218 L HA -0.071 4.270 4.340 0.002 0.000 0.210 218 L C 1.744 178.845 176.870 0.386 0.000 1.092 218 L CA 1.830 56.869 54.840 0.332 0.000 0.759 218 L CB -0.407 41.825 42.059 0.288 0.000 0.903 218 L HN 0.695 nan 8.230 nan 0.000 0.435 219 M N -1.647 118.120 119.600 0.279 0.000 2.563 219 M HA 0.037 4.518 4.480 0.002 0.000 0.231 219 M C 0.007 176.468 176.300 0.267 0.000 1.136 219 M CA -0.266 55.110 55.300 0.126 0.000 1.026 219 M CB -1.342 31.265 32.600 0.012 0.000 1.597 219 M HN 0.100 nan 8.290 nan 0.000 0.495 220 Y N 4.467 124.872 120.300 0.176 0.000 2.610 220 Y HA 0.041 4.592 4.550 0.001 0.000 0.332 220 Y C -1.210 174.740 175.900 0.084 0.000 1.201 220 Y CA -0.943 57.211 58.100 0.090 0.000 1.465 220 Y CB 0.626 39.128 38.460 0.070 0.000 1.283 220 Y HN 0.081 nan 8.280 nan 0.000 0.563 221 P HA -0.065 nan 4.420 nan 0.000 0.242 221 P C -0.291 176.804 177.300 -0.343 0.000 1.197 221 P CA 0.766 63.508 63.100 -0.597 0.000 0.765 221 P CB 0.373 31.420 31.700 -1.088 0.000 0.936 222 L N 0.797 121.909 121.223 -0.186 0.000 2.265 222 L HA 0.312 4.653 4.340 0.002 0.000 0.289 222 L C -0.577 176.307 176.870 0.024 0.000 1.033 222 L CA -1.039 53.763 54.840 -0.064 0.000 0.814 222 L CB 0.516 42.573 42.059 -0.003 0.000 1.203 222 L HN -0.100 nan 8.230 nan 0.000 0.423 223 Y N 4.692 124.914 120.300 -0.131 0.000 2.713 223 Y HA 0.020 4.571 4.550 0.002 0.000 0.341 223 Y C 0.287 176.123 175.900 -0.108 0.000 1.167 223 Y CA 0.125 58.175 58.100 -0.084 0.000 1.503 223 Y CB -0.158 38.264 38.460 -0.064 0.000 1.199 223 Y HN 0.509 nan 8.280 nan 0.000 0.525 224 H N 1.772 120.613 119.070 -0.383 0.000 2.582 224 H HA 0.193 4.750 4.556 0.001 0.000 0.345 224 H C 0.379 175.223 175.328 -0.806 0.000 1.104 224 H CA -0.082 55.719 56.048 -0.411 0.000 1.390 224 H CB 0.804 30.421 29.762 -0.242 0.000 1.461 224 H HN 0.510 nan 8.280 nan 0.000 0.551 225 S N 3.381 118.928 115.700 -0.256 0.000 4.120 225 S HA 0.017 4.488 4.470 0.002 0.000 0.215 225 S C 0.396 174.923 174.600 -0.123 0.000 1.347 225 S CA -0.288 57.791 58.200 -0.202 0.000 0.889 225 S CB -0.581 62.605 63.200 -0.024 0.000 1.585 225 S HN 0.393 nan 8.310 nan 0.000 0.447 226 L N 3.735 124.849 121.223 -0.182 0.000 2.382 226 L HA 0.041 4.382 4.340 0.002 0.000 0.259 226 L C 1.821 178.676 176.870 -0.025 0.000 1.291 226 L CA -0.258 54.528 54.840 -0.091 0.000 1.176 226 L CB -0.467 41.544 42.059 -0.079 0.000 1.373 226 L HN 0.652 nan 8.230 nan 0.000 0.426 227 T N -0.579 113.961 114.554 -0.023 0.000 2.572 227 T HA -0.328 4.023 4.350 0.002 0.000 0.258 227 T C 0.686 175.396 174.700 0.017 0.000 1.154 227 T CA 1.862 63.961 62.100 -0.001 0.000 1.157 227 T CB -0.557 68.303 68.868 -0.012 0.000 0.856 227 T HN 0.510 nan 8.240 nan 0.000 0.443 228 D N 1.472 121.877 120.400 0.009 0.000 2.688 228 D HA 0.408 5.049 4.640 0.002 0.000 0.228 228 D C 1.084 177.438 176.300 0.090 0.000 1.116 228 D CA -0.069 53.951 54.000 0.033 0.000 1.023 228 D CB -0.261 40.545 40.800 0.011 0.000 1.100 228 D HN 0.343 nan 8.370 nan 0.000 0.487 229 L N 0.492 121.782 121.223 0.111 0.000 2.187 229 L HA -0.190 4.151 4.340 0.002 0.000 0.213 229 L C 2.497 179.464 176.870 0.163 0.000 1.100 229 L CA 1.212 56.159 54.840 0.179 0.000 0.765 229 L CB -0.734 41.402 42.059 0.129 0.000 0.904 229 L HN 0.396 nan 8.230 nan 0.000 0.437 230 T N -2.923 111.683 114.554 0.088 0.000 2.849 230 T HA -0.202 4.149 4.350 0.002 0.000 0.270 230 T C 1.773 176.507 174.700 0.057 0.000 1.066 230 T CA 0.874 63.007 62.100 0.056 0.000 1.130 230 T CB -0.244 68.642 68.868 0.029 0.000 0.864 230 T HN 0.250 nan 8.240 nan 0.000 0.481 231 R N 0.093 120.635 120.500 0.069 0.000 2.359 231 R HA 0.318 4.659 4.340 0.002 0.000 0.231 231 R C -0.047 176.276 176.300 0.037 0.000 0.913 231 R CA -0.488 55.635 56.100 0.037 0.000 1.075 231 R CB -0.582 29.722 30.300 0.006 0.000 1.087 231 R HN 0.479 nan 8.270 nan 0.000 0.515 232 F N 2.166 122.123 119.950 0.011 0.000 2.571 232 F HA 0.026 4.555 4.527 0.003 0.000 0.384 232 F C 0.407 176.216 175.800 0.016 0.000 1.058 232 F CA 0.377 58.399 58.000 0.037 0.000 1.200 232 F CB 0.251 39.322 39.000 0.119 0.000 1.077 232 F HN -0.209 nan 8.300 nan 0.000 0.558 233 R N 5.750 125.639 120.500 -1.019 0.000 2.740 233 R HA 0.478 4.819 4.340 0.002 0.000 0.282 233 R C -1.145 174.530 176.300 -1.041 0.000 0.969 233 R CA -1.070 54.545 56.100 -0.807 0.000 0.918 233 R CB 1.430 31.503 30.300 -0.380 0.000 1.175 233 R HN 0.747 nan 8.270 nan 0.000 0.464 234 L N 3.119 123.978 121.223 -0.606 0.000 2.513 234 L HA 0.041 4.382 4.340 0.002 0.000 0.272 234 L C 0.553 177.280 176.870 -0.239 0.000 1.187 234 L CA 0.306 54.926 54.840 -0.367 0.000 0.895 234 L CB 0.860 42.758 42.059 -0.269 0.000 1.147 234 L HN 0.794 nan 8.230 nan 0.000 0.483 235 S N 3.147 118.756 115.700 -0.151 0.000 2.600 235 S HA 0.038 4.509 4.470 0.002 0.000 0.265 235 S C 0.831 175.411 174.600 -0.033 0.000 1.325 235 S CA -0.555 57.595 58.200 -0.084 0.000 1.002 235 S CB 1.246 64.427 63.200 -0.032 0.000 0.921 235 S HN 0.643 nan 8.310 nan 0.000 0.554 236 Q N 0.706 120.498 119.800 -0.014 0.000 2.181 236 Q HA -0.155 4.186 4.340 0.002 0.000 0.205 236 Q C 1.606 177.643 176.000 0.060 0.000 0.980 236 Q CA 2.010 57.823 55.803 0.016 0.000 0.862 236 Q CB -0.878 27.872 28.738 0.019 0.000 0.905 236 Q HN 0.983 nan 8.270 nan 0.000 0.429 237 D N 0.464 120.921 120.400 0.095 0.000 2.103 237 D HA -0.185 4.456 4.640 0.002 0.000 0.190 237 D C 1.293 177.691 176.300 0.163 0.000 0.997 237 D CA 1.767 55.876 54.000 0.181 0.000 0.833 237 D CB 0.134 41.045 40.800 0.184 0.000 0.961 237 D HN 0.237 nan 8.370 nan 0.000 0.447 238 D N -0.019 120.469 120.400 0.147 0.000 2.133 238 D HA -0.181 4.460 4.640 0.002 0.000 0.195 238 D C 2.366 178.778 176.300 0.187 0.000 0.997 238 D CA 0.912 55.039 54.000 0.210 0.000 0.840 238 D CB -0.285 40.621 40.800 0.177 0.000 0.947 238 D HN 0.418 nan 8.370 nan 0.000 0.452 239 I N 1.453 122.074 120.570 0.086 0.000 2.179 239 I HA -0.264 3.907 4.170 0.002 0.000 0.242 239 I C 2.135 178.235 176.117 -0.027 0.000 1.088 239 I CA 0.801 62.138 61.300 0.062 0.000 1.357 239 I CB -0.347 37.673 38.000 0.033 0.000 1.051 239 I HN -0.090 nan 8.210 nan 0.000 0.409 240 N N 1.386 120.048 118.700 -0.064 0.000 2.036 240 N HA -0.164 4.577 4.740 0.002 0.000 0.195 240 N C 1.930 177.027 175.510 -0.687 0.000 1.037 240 N CA 1.875 54.828 53.050 -0.162 0.000 0.855 240 N CB -1.034 37.504 38.487 0.085 0.000 1.033 240 N HN 0.442 nan 8.380 nan 0.000 0.423 241 G N 0.366 108.388 108.800 -1.297 0.000 2.432 241 G HA2 -0.185 3.776 3.960 0.002 0.000 0.219 241 G HA3 -0.185 3.776 3.960 0.002 0.000 0.219 241 G C 1.546 176.035 174.900 -0.684 0.000 1.135 241 G CA 0.372 44.318 45.100 -1.923 0.000 0.767 241 G HN 0.280 nan 8.290 nan 0.000 0.550 242 I N -0.034 120.376 120.570 -0.267 0.000 2.852 242 I HA 0.094 4.265 4.170 0.002 0.000 0.264 242 I C 2.675 178.791 176.117 -0.003 0.000 1.179 242 I CA 0.648 61.920 61.300 -0.046 0.000 1.480 242 I CB 0.002 38.124 38.000 0.204 0.000 1.111 242 I HN 0.189 nan 8.210 nan 0.000 0.441 243 Q N -0.525 119.250 119.800 -0.042 0.000 2.083 243 Q HA -0.121 4.220 4.340 0.002 0.000 0.198 243 Q C 2.240 178.203 176.000 -0.061 0.000 0.969 243 Q CA 1.677 57.474 55.803 -0.009 0.000 0.838 243 Q CB -0.173 28.573 28.738 0.013 0.000 0.900 243 Q HN 0.400 nan 8.270 nan 0.000 0.436 244 S N 1.164 116.783 115.700 -0.134 0.000 2.407 244 S HA -0.169 4.302 4.470 0.002 0.000 0.235 244 S C 1.866 176.393 174.600 -0.122 0.000 1.036 244 S CA 1.112 59.262 58.200 -0.084 0.000 1.013 244 S CB -0.173 63.011 63.200 -0.027 0.000 0.820 244 S HN 0.231 nan 8.310 nan 0.000 0.476 245 L N -1.315 119.761 121.223 -0.244 0.000 2.084 245 L HA 0.051 4.392 4.340 0.002 0.000 0.202 245 L C 1.633 178.178 176.870 -0.543 0.000 1.074 245 L CA 1.222 55.773 54.840 -0.483 0.000 0.757 245 L CB -0.236 41.354 42.059 -0.781 0.000 0.918 245 L HN 0.315 nan 8.230 nan 0.000 0.444 246 Y N -0.959 119.355 120.300 0.024 0.000 2.453 246 Y HA 0.480 5.032 4.550 0.003 0.000 0.247 246 Y C 1.141 177.062 175.900 0.035 0.000 1.124 246 Y CA -0.025 58.098 58.100 0.038 0.000 1.243 246 Y CB 0.553 39.044 38.460 0.052 0.000 1.213 246 Y HN 0.135 nan 8.280 nan 0.000 0.523 247 G N 1.660 110.531 108.800 0.119 0.000 2.746 247 G HA2 -0.169 3.792 3.960 0.002 0.000 0.685 247 G HA3 -0.169 3.792 3.960 0.002 0.000 0.685 247 G C -2.996 171.967 174.900 0.104 0.000 1.350 247 G CA -1.026 44.131 45.100 0.095 0.000 0.837 247 G HN -0.014 nan 8.290 nan 0.000 0.564 248 P HA 0.426 nan 4.420 nan 0.000 0.277 248 P C -2.631 174.712 177.300 0.071 0.000 1.271 248 P CA -1.325 61.818 63.100 0.072 0.000 0.795 248 P CB 0.099 31.831 31.700 0.053 0.000 1.101 249 P HA 0.123 nan 4.420 nan 0.000 0.269 249 P C -1.788 175.538 177.300 0.044 0.000 1.209 249 P CA -0.834 62.299 63.100 0.055 0.000 0.776 249 P CB -1.030 30.702 31.700 0.052 0.000 0.876 250 P HA -0.204 nan 4.420 nan 0.000 0.216 250 P C -0.809 176.508 177.300 0.028 0.000 1.167 250 P CA 1.808 64.927 63.100 0.032 0.000 0.933 250 P CB 0.019 31.735 31.700 0.027 0.000 0.793 251 D N 0.000 120.415 120.400 0.025 0.000 6.856 251 D HA 0.000 4.641 4.640 0.002 0.000 0.175 251 D CA 0.000 54.014 54.000 0.023 0.000 0.868 251 D CB 0.000 40.811 40.800 0.019 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683