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 1cgf_1_A DATA FIRST_RESID 102 DATA SEQUENCE LTEGNPRWEQ THLRYRIENY TPDLPRADVD HAIEKAFQLW SNVTPLTFTK DATA SEQUENCE VSEGQADIMI SFVRGDHRDN SPFDGPGGNL AHAFQPGPGI GGDAHFDEDE DATA SEQUENCE RWTNNFREYN LHRVAAHELG HSLGLSHSTD IGALMYPSYT FSGDVQLAQD DATA SEQUENCE DIDGIQAIYG RS 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 102 L HA 0.000 nan 4.340 nan 0.000 0.249 102 L C 0.000 176.852 176.870 -0.030 0.000 1.165 102 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 102 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 103 T N 4.099 118.633 114.554 -0.032 0.000 2.792 103 T HA 0.311 nan 4.350 nan 0.000 0.280 103 T C -1.124 173.551 174.700 -0.043 0.000 0.990 103 T CA -0.382 61.695 62.100 -0.038 0.000 0.960 103 T CB 0.729 69.575 68.868 -0.036 0.000 0.939 103 T HN -0.016 8.206 8.240 -0.030 0.000 0.439 104 E N 4.125 124.294 120.200 -0.052 0.000 2.156 104 E HA 0.163 nan 4.350 nan 0.000 0.279 104 E C 0.032 176.593 176.600 -0.065 0.000 0.965 104 E CA -0.630 55.734 56.400 -0.059 0.000 0.789 104 E CB 0.650 30.308 29.700 -0.070 0.000 1.098 104 E HN 0.117 8.445 8.360 -0.055 0.000 0.397 105 G N 4.314 113.077 108.800 -0.062 0.000 2.662 105 G HA2 0.025 nan 3.960 nan 0.000 0.212 105 G HA3 0.025 nan 3.960 nan 0.000 0.212 105 G C 0.108 174.964 174.900 -0.074 0.000 1.141 105 G CA 0.238 45.300 45.100 -0.063 0.000 0.797 105 G HN 0.450 8.705 8.290 -0.058 0.000 0.531 106 N N 0.493 119.143 118.700 -0.083 0.000 2.791 106 N HA 0.257 nan 4.740 nan 0.000 0.265 106 N C -2.712 172.727 175.510 -0.118 0.000 1.580 106 N CA -1.426 51.566 53.050 -0.097 0.000 0.809 106 N CB 1.301 39.734 38.487 -0.090 0.000 1.178 106 N HN -0.264 8.390 8.380 -0.079 -0.321 0.499 107 P HA -0.016 nan 4.420 nan 0.000 0.268 107 P C -1.961 175.214 177.300 -0.207 0.000 1.205 107 P CA 0.202 63.201 63.100 -0.169 0.000 0.771 107 P CB 0.854 32.440 31.700 -0.189 0.000 0.858 108 R N -1.217 119.156 120.500 -0.212 0.000 2.817 108 R HA 0.392 nan 4.340 nan 0.000 0.268 108 R C -1.406 174.805 176.300 -0.148 0.000 1.027 108 R CA -2.070 53.928 56.100 -0.170 0.000 0.928 108 R CB 2.741 32.928 30.300 -0.188 0.000 1.228 108 R HN -0.232 7.928 8.270 -0.183 0.000 0.469 109 W N 0.196 121.662 121.300 0.277 0.000 2.238 109 W HA 0.000 nan 4.660 nan 0.000 0.321 109 W C 0.377 177.023 176.519 0.211 0.000 1.293 109 W CA 0.104 57.577 57.345 0.213 0.000 1.204 109 W CB 0.437 30.003 29.460 0.176 0.000 1.167 109 W HN -0.019 8.458 8.180 0.495 0.000 0.553 110 E N 0.561 120.978 120.200 0.361 0.000 2.385 110 E HA -0.150 nan 4.350 nan 0.000 0.194 110 E C -0.506 176.228 176.600 0.223 0.000 1.013 110 E CA 1.100 57.640 56.400 0.233 0.000 0.866 110 E CB 0.254 30.041 29.700 0.146 0.000 0.832 110 E HN 0.325 8.913 8.360 0.380 0.000 0.500 111 Q N -1.696 118.259 119.800 0.257 0.000 2.322 111 Q HA 0.188 nan 4.340 nan 0.000 0.265 111 Q C 0.061 176.106 176.000 0.075 0.000 0.985 111 Q CA -0.919 54.972 55.803 0.147 0.000 0.849 111 Q CB 0.609 29.415 28.738 0.113 0.000 1.274 111 Q HN -0.391 8.062 8.270 0.370 0.039 0.449 112 T N -3.415 111.150 114.554 0.019 0.000 3.148 112 T HA -0.024 nan 4.350 nan 0.000 0.253 112 T C -0.065 174.484 174.700 -0.251 0.000 1.134 112 T CA 0.895 62.913 62.100 -0.137 0.000 1.051 112 T CB 0.284 69.105 68.868 -0.079 0.000 0.959 112 T HN 0.495 8.770 8.240 0.058 0.000 0.525 113 H N 1.851 120.786 119.070 -0.225 0.000 2.643 113 H HA 0.506 nan 4.556 nan 0.000 0.259 113 H C -1.310 173.858 175.328 -0.267 0.000 1.298 113 H CA -0.987 54.916 56.048 -0.243 0.000 1.301 113 H CB 0.073 29.750 29.762 -0.141 0.000 1.422 113 H HN -0.396 7.789 8.280 0.021 0.107 0.521 114 L N 4.758 125.752 121.223 -0.382 0.000 2.344 114 L HA 0.349 nan 4.340 nan 0.000 0.272 114 L C -1.108 175.691 176.870 -0.118 0.000 1.035 114 L CA -1.579 53.092 54.840 -0.282 0.000 0.807 114 L CB 1.307 43.148 42.059 -0.364 0.000 1.237 114 L HN 0.936 8.696 8.230 -0.642 0.085 0.442 115 R N -0.711 119.740 120.500 -0.082 0.000 2.534 115 R HA 0.692 nan 4.340 nan 0.000 0.301 115 R C -1.282 175.011 176.300 -0.012 0.000 0.961 115 R CA -1.216 54.843 56.100 -0.069 0.000 0.871 115 R CB 2.549 32.808 30.300 -0.068 0.000 1.170 115 R HN 0.251 8.731 8.270 -0.135 -0.291 0.446 116 Y N 0.712 120.933 120.300 -0.131 0.000 2.659 116 Y HA 0.904 nan 4.550 nan 0.000 0.333 116 Y C -2.477 173.409 175.900 -0.022 0.000 1.064 116 Y CA -3.219 54.834 58.100 -0.079 0.000 1.141 116 Y CB 3.309 41.679 38.460 -0.150 0.000 1.316 116 Y HN 0.618 8.648 8.280 -0.417 0.000 0.509 117 R N -1.332 119.301 120.500 0.222 0.000 2.536 117 R HA 0.324 nan 4.340 nan 0.000 0.269 117 R C -2.211 174.206 176.300 0.194 0.000 1.113 117 R CA -0.457 55.710 56.100 0.112 0.000 0.948 117 R CB 4.318 34.647 30.300 0.048 0.000 1.237 117 R HN 0.203 8.684 8.270 0.353 0.000 0.441 118 I N 7.280 127.944 120.570 0.156 0.000 2.281 118 I HA -0.006 nan 4.170 nan 0.000 0.293 118 I C -0.702 175.425 176.117 0.017 0.000 1.085 118 I CA 0.389 61.722 61.300 0.055 0.000 1.257 118 I CB -0.863 37.085 38.000 -0.087 0.000 1.430 118 I HN 0.679 8.972 8.210 0.138 0.000 0.489 119 E N 7.156 127.389 120.200 0.055 0.000 2.110 119 E HA -0.293 nan 4.350 nan 0.000 0.193 119 E C -0.520 176.124 176.600 0.074 0.000 0.988 119 E CA 2.715 59.158 56.400 0.072 0.000 0.804 119 E CB 0.900 30.651 29.700 0.085 0.000 0.745 119 E HN 0.681 9.088 8.360 0.080 0.000 0.458 120 N N -6.029 112.698 118.700 0.045 0.000 2.823 120 N HA 0.032 nan 4.740 nan 0.000 0.251 120 N C -1.780 173.713 175.510 -0.028 0.000 1.392 120 N CA -0.293 52.810 53.050 0.089 0.000 0.864 120 N CB 1.286 39.847 38.487 0.124 0.000 1.481 120 N HN -0.837 7.557 8.380 0.023 0.000 0.508 121 Y N -4.450 115.854 120.300 0.006 0.000 2.534 121 Y HA 0.080 nan 4.550 nan 0.000 0.329 121 Y C -0.053 175.608 175.900 -0.399 0.000 1.154 121 Y CA -0.486 57.488 58.100 -0.210 0.000 1.192 121 Y CB 2.090 40.455 38.460 -0.157 0.000 1.275 121 Y HN 0.027 8.469 8.280 0.269 0.000 0.491 122 T N 2.307 116.482 114.554 -0.632 0.000 2.767 122 T HA 0.415 nan 4.350 nan 0.000 0.288 122 T C -0.419 174.164 174.700 -0.194 0.000 0.963 122 T CA -4.136 57.644 62.100 -0.535 0.000 1.019 122 T CB 0.074 68.424 68.868 -0.862 0.000 0.923 122 T HN 0.159 7.950 8.240 -0.748 0.000 0.468 123 P HA -0.032 nan 4.420 nan 0.000 0.225 123 P C -0.667 176.621 177.300 -0.021 0.000 1.148 123 P CA 1.768 64.848 63.100 -0.033 0.000 0.779 123 P CB 0.190 31.888 31.700 -0.004 0.000 0.780 124 D N -3.193 117.205 120.400 -0.004 0.000 2.263 124 D HA -0.149 nan 4.640 nan 0.000 0.208 124 D C -0.085 176.228 176.300 0.022 0.000 0.971 124 D CA 1.808 55.828 54.000 0.033 0.000 0.867 124 D CB 0.190 41.062 40.800 0.120 0.000 0.929 124 D HN -0.194 8.117 8.370 -0.010 0.053 0.492 125 L N -2.058 119.158 121.223 -0.011 0.000 2.409 125 L HA 0.379 nan 4.340 nan 0.000 0.255 125 L C -2.732 174.120 176.870 -0.029 0.000 1.027 125 L CA -3.089 51.748 54.840 -0.006 0.000 0.834 125 L CB 3.345 45.409 42.059 0.008 0.000 1.426 125 L HN -0.833 7.317 8.230 -0.047 0.052 0.411 126 P HA 0.275 nan 4.420 nan 0.000 0.280 126 P C 0.263 177.528 177.300 -0.058 0.000 1.244 126 P CA -0.698 62.375 63.100 -0.045 0.000 0.784 126 P CB 0.900 32.582 31.700 -0.030 0.000 0.913 127 R N 5.076 125.491 120.500 -0.142 0.000 2.153 127 R HA -0.513 nan 4.340 nan 0.000 0.252 127 R C 1.845 178.096 176.300 -0.082 0.000 1.158 127 R CA 3.776 59.719 56.100 -0.262 0.000 0.975 127 R CB -0.127 29.897 30.300 -0.460 0.000 0.871 127 R HN 0.694 8.868 8.270 -0.159 0.000 0.450 128 A N -3.231 119.562 122.820 -0.045 0.000 1.968 128 A HA -0.092 nan 4.320 nan 0.000 0.217 128 A C 2.092 179.716 177.584 0.067 0.000 1.169 128 A CA 2.646 54.689 52.037 0.010 0.000 0.638 128 A CB -0.867 18.122 19.000 -0.019 0.000 0.812 128 A HN 0.262 8.339 8.150 -0.065 0.034 0.446 129 D N -0.125 120.309 120.400 0.056 0.000 2.084 129 D HA -0.210 nan 4.640 nan 0.000 0.196 129 D C 2.323 178.693 176.300 0.116 0.000 0.985 129 D CA 3.020 57.075 54.000 0.090 0.000 0.826 129 D CB -0.402 40.431 40.800 0.055 0.000 0.978 129 D HN -0.216 8.072 8.370 0.022 0.095 0.456 130 V N 0.479 120.454 119.914 0.101 0.000 2.252 130 V HA -0.496 nan 4.120 nan 0.000 0.249 130 V C 2.055 178.248 176.094 0.165 0.000 1.056 130 V CA 4.453 66.817 62.300 0.107 0.000 1.022 130 V CB -0.753 31.169 31.823 0.165 0.000 0.641 130 V HN -0.422 7.815 8.190 0.078 0.000 0.445 131 D N -2.385 118.167 120.400 0.253 0.000 2.190 131 D HA -0.309 nan 4.640 nan 0.000 0.200 131 D C 2.175 178.617 176.300 0.237 0.000 0.992 131 D CA 3.509 57.666 54.000 0.261 0.000 0.854 131 D CB -0.310 40.632 40.800 0.236 0.000 0.936 131 D HN -0.194 8.336 8.370 0.267 0.000 0.462 132 H N 0.370 119.489 119.070 0.083 0.000 2.343 132 H HA -0.177 nan 4.556 nan 0.000 0.303 132 H C 1.789 177.140 175.328 0.038 0.000 1.068 132 H CA 2.674 58.751 56.048 0.048 0.000 1.359 132 H CB 0.664 30.431 29.762 0.007 0.000 1.402 132 H HN -0.457 7.835 8.280 0.250 0.137 0.515 133 A N -0.623 122.164 122.820 -0.055 0.000 1.948 133 A HA -0.320 nan 4.320 nan 0.000 0.220 133 A C 2.301 179.910 177.584 0.041 0.000 1.177 133 A CA 3.202 55.200 52.037 -0.065 0.000 0.636 133 A CB -0.759 18.238 19.000 -0.006 0.000 0.815 133 A HN 0.309 8.501 8.150 0.070 0.000 0.449 134 I N -1.808 118.767 120.570 0.008 0.000 2.235 134 I HA -0.478 nan 4.170 nan 0.000 0.241 134 I C 1.473 177.635 176.117 0.076 0.000 1.085 134 I CA 4.271 65.557 61.300 -0.023 0.000 1.378 134 I CB 0.024 38.029 38.000 0.007 0.000 1.076 134 I HN -0.202 8.016 8.210 0.037 0.014 0.415 135 E N -0.122 120.185 120.200 0.180 0.000 2.160 135 E HA -0.394 nan 4.350 nan 0.000 0.195 135 E C 2.141 178.845 176.600 0.173 0.000 0.991 135 E CA 3.281 59.832 56.400 0.252 0.000 0.810 135 E CB -0.214 29.650 29.700 0.272 0.000 0.742 135 E HN -0.591 7.879 8.360 0.185 0.000 0.466 136 K N -2.709 117.724 120.400 0.055 0.000 2.459 136 K HA -0.093 nan 4.320 nan 0.000 0.193 136 K C 1.087 177.792 176.600 0.174 0.000 1.030 136 K CA 1.162 57.450 56.287 0.002 0.000 1.026 136 K CB 0.066 32.336 32.500 -0.383 0.000 0.809 136 K HN -0.170 8.060 8.250 0.008 0.025 0.504 137 A N -0.915 121.953 122.820 0.080 0.000 2.044 137 A HA 0.039 nan 4.320 nan 0.000 0.213 137 A C 1.738 179.207 177.584 -0.193 0.000 1.169 137 A CA 2.359 54.303 52.037 -0.155 0.000 0.724 137 A CB -0.007 18.794 19.000 -0.331 0.000 0.840 137 A HN -0.286 7.690 8.150 0.032 0.194 0.463 138 F N -1.571 118.283 119.950 -0.160 0.000 2.456 138 F HA -0.183 nan 4.527 nan 0.000 0.298 138 F C 1.617 177.394 175.800 -0.038 0.000 1.104 138 F CA 3.233 61.070 58.000 -0.272 0.000 1.435 138 F CB 0.085 38.770 39.000 -0.524 0.000 1.078 138 F HN -0.257 8.050 8.300 0.013 0.000 0.546 139 Q N -0.081 119.827 119.800 0.181 0.000 2.119 139 Q HA -0.286 nan 4.340 nan 0.000 0.201 139 Q C 2.165 178.209 176.000 0.074 0.000 0.972 139 Q CA 3.282 59.175 55.803 0.150 0.000 0.847 139 Q CB -0.328 28.471 28.738 0.102 0.000 0.903 139 Q HN -0.520 7.712 8.270 0.152 0.129 0.433 140 L N -1.526 119.658 121.223 -0.065 0.000 1.970 140 L HA -0.372 nan 4.340 nan 0.000 0.212 140 L C 2.422 179.176 176.870 -0.194 0.000 1.071 140 L CA 2.624 57.314 54.840 -0.249 0.000 0.751 140 L CB -0.345 41.378 42.059 -0.560 0.000 0.889 140 L HN -0.626 7.561 8.230 -0.072 0.000 0.432 141 W N -3.170 118.173 121.300 0.072 0.000 2.358 141 W HA -0.374 nan 4.660 nan 0.000 0.303 141 W C 2.217 178.864 176.519 0.213 0.000 1.208 141 W CA 2.437 59.860 57.345 0.131 0.000 1.274 141 W CB -0.044 29.488 29.460 0.120 0.000 1.138 141 W HN -0.753 7.304 8.180 -0.205 0.000 0.515 142 S N -2.943 113.070 115.700 0.521 0.000 2.561 142 S HA -0.193 nan 4.470 nan 0.000 0.225 142 S C 2.186 176.894 174.600 0.180 0.000 0.977 142 S CA 1.987 60.393 58.200 0.344 0.000 0.926 142 S CB -0.529 62.878 63.200 0.345 0.000 0.769 142 S HN -0.335 8.299 8.310 0.540 0.000 0.533 143 N N 2.004 120.799 118.700 0.159 0.000 2.300 143 N HA -0.029 nan 4.740 nan 0.000 0.179 143 N C 0.561 176.125 175.510 0.090 0.000 1.016 143 N CA 2.918 56.025 53.050 0.095 0.000 0.876 143 N CB 0.905 39.428 38.487 0.061 0.000 0.979 143 N HN -0.517 7.912 8.380 0.175 0.056 0.432 144 V N -9.869 110.117 119.914 0.120 0.000 3.421 144 V HA 0.371 nan 4.120 nan 0.000 0.316 144 V C -1.133 175.049 176.094 0.147 0.000 1.347 144 V CA -1.576 60.796 62.300 0.121 0.000 1.183 144 V CB -1.563 30.334 31.823 0.124 0.000 1.092 144 V HN -0.581 7.700 8.190 0.151 0.000 0.433 145 T N -2.350 112.287 114.554 0.138 0.000 2.762 145 T HA 0.450 nan 4.350 nan 0.000 0.301 145 T C -2.617 172.119 174.700 0.060 0.000 1.299 145 T CA -1.894 60.283 62.100 0.129 0.000 1.005 145 T CB 1.718 70.686 68.868 0.165 0.000 1.377 145 T HN -0.852 7.392 8.240 0.125 0.071 0.504 146 P HA 0.135 nan 4.420 nan 0.000 0.253 146 P C -1.414 175.816 177.300 -0.117 0.000 1.281 146 P CA -0.202 62.892 63.100 -0.010 0.000 0.792 146 P CB -0.108 31.611 31.700 0.031 0.000 1.193 147 L N -0.313 120.798 121.223 -0.186 0.000 2.416 147 L HA 0.079 nan 4.340 nan 0.000 0.272 147 L C 0.174 176.715 176.870 -0.549 0.000 1.161 147 L CA 0.348 54.920 54.840 -0.447 0.000 0.845 147 L CB -0.161 41.605 42.059 -0.489 0.000 1.119 147 L HN -0.518 7.541 8.230 -0.096 0.114 0.464 148 T N 7.131 121.220 114.554 -0.776 0.000 2.809 148 T HA 0.345 nan 4.350 nan 0.000 0.284 148 T C -1.878 172.251 174.700 -0.952 0.000 0.992 148 T CA -0.524 61.145 62.100 -0.719 0.000 0.957 148 T CB 1.781 70.182 68.868 -0.778 0.000 0.942 148 T HN 0.939 8.580 8.240 -0.830 0.101 0.439 149 F N 4.734 124.530 119.950 -0.256 0.000 2.469 149 F HA 0.655 nan 4.527 nan 0.000 0.332 149 F C -0.452 175.232 175.800 -0.194 0.000 1.103 149 F CA -1.629 56.222 58.000 -0.248 0.000 0.979 149 F CB 2.525 41.337 39.000 -0.314 0.000 1.137 149 F HN 0.277 8.438 8.300 -0.231 0.000 0.463 150 T N 5.673 120.199 114.554 -0.046 0.000 2.879 150 T HA 0.291 nan 4.350 nan 0.000 0.290 150 T C -1.555 172.885 174.700 -0.434 0.000 0.993 150 T CA -0.609 61.399 62.100 -0.154 0.000 0.975 150 T CB 2.387 71.198 68.868 -0.094 0.000 0.981 150 T HN 0.661 8.786 8.240 -0.028 0.099 0.439 151 K N 6.343 126.398 120.400 -0.575 0.000 2.326 151 K HA 0.418 nan 4.320 nan 0.000 0.275 151 K C -1.089 175.265 176.600 -0.411 0.000 1.018 151 K CA 0.557 56.333 56.287 -0.853 0.000 0.962 151 K CB 0.860 33.041 32.500 -0.532 0.000 0.953 151 K HN 0.287 8.339 8.250 -0.329 0.000 0.475 152 V N 5.037 124.739 119.914 -0.354 0.000 2.668 152 V HA 0.204 nan 4.120 nan 0.000 0.304 152 V C -0.211 175.827 176.094 -0.094 0.000 1.071 152 V CA -0.646 61.555 62.300 -0.166 0.000 0.894 152 V CB 3.329 35.074 31.823 -0.131 0.000 1.008 152 V HN 0.019 7.936 8.190 -0.454 0.000 0.425 153 S N 5.532 121.205 115.700 -0.045 0.000 2.470 153 S HA -0.071 nan 4.470 nan 0.000 0.225 153 S C -0.666 173.944 174.600 0.016 0.000 1.006 153 S CA 2.343 60.544 58.200 0.003 0.000 0.934 153 S CB 0.666 63.873 63.200 0.011 0.000 0.778 153 S HN 0.505 8.787 8.310 -0.047 0.000 0.517 154 E N -2.660 117.542 120.200 0.003 0.000 2.390 154 E HA 0.086 nan 4.350 nan 0.000 0.280 154 E C -1.391 175.213 176.600 0.005 0.000 0.992 154 E CA -0.457 55.950 56.400 0.013 0.000 0.790 154 E CB 3.602 33.311 29.700 0.014 0.000 1.248 154 E HN -0.751 7.602 8.360 -0.012 0.000 0.447 155 G N 0.570 109.378 108.800 0.013 0.000 2.451 155 G HA2 -0.199 nan 3.960 nan 0.000 0.208 155 G HA3 -0.199 nan 3.960 nan 0.000 0.208 155 G C -1.460 173.450 174.900 0.016 0.000 1.248 155 G CA -0.461 44.646 45.100 0.011 0.000 0.989 155 G HN -0.075 8.227 8.290 0.020 0.000 0.559 156 Q N -0.343 119.465 119.800 0.013 0.000 2.314 156 Q HA 0.226 nan 4.340 nan 0.000 0.258 156 Q C -1.651 174.359 176.000 0.016 0.000 0.954 156 Q CA -0.273 55.543 55.803 0.023 0.000 0.890 156 Q CB 0.729 29.480 28.738 0.023 0.000 1.210 156 Q HN 0.235 8.509 8.270 0.007 0.000 0.410 157 A N 0.661 123.502 122.820 0.034 0.000 2.455 157 A HA 0.310 nan 4.320 nan 0.000 0.300 157 A C -1.072 176.545 177.584 0.056 0.000 1.040 157 A CA -0.615 51.441 52.037 0.032 0.000 0.697 157 A CB 2.402 21.433 19.000 0.051 0.000 1.265 157 A HN -0.357 7.824 8.150 0.051 0.000 0.407 158 D N 2.362 122.767 120.400 0.009 0.000 2.103 158 D HA -0.073 nan 4.640 nan 0.000 0.199 158 D C 0.454 176.811 176.300 0.095 0.000 0.978 158 D CA 3.018 57.004 54.000 -0.024 0.000 0.829 158 D CB 0.874 41.433 40.800 -0.402 0.000 0.981 158 D HN 0.400 8.656 8.370 -0.026 0.099 0.464 159 I N 0.692 121.321 120.570 0.100 0.000 2.355 159 I HA 0.067 nan 4.170 nan 0.000 0.288 159 I C -1.816 174.436 176.117 0.226 0.000 0.999 159 I CA -0.853 60.572 61.300 0.209 0.000 1.163 159 I CB 0.935 39.087 38.000 0.254 0.000 1.316 159 I HN -0.568 7.683 8.210 0.068 0.000 0.454 160 M N 6.270 125.995 119.600 0.208 0.000 2.300 160 M HA 0.662 nan 4.480 nan 0.000 0.348 160 M C -1.411 175.014 176.300 0.208 0.000 1.151 160 M CA -1.774 53.643 55.300 0.194 0.000 1.046 160 M CB 1.470 34.172 32.600 0.170 0.000 1.647 160 M HN 0.189 8.911 8.290 0.210 -0.307 0.451 161 I N 3.678 124.363 120.570 0.191 0.000 2.465 161 I HA 0.656 nan 4.170 nan 0.000 0.291 161 I C -1.808 174.374 176.117 0.110 0.000 1.014 161 I CA -1.029 60.369 61.300 0.162 0.000 1.093 161 I CB 1.873 39.966 38.000 0.154 0.000 1.267 161 I HN 0.890 9.210 8.210 0.184 0.000 0.431 162 S N 4.046 119.793 115.700 0.079 0.000 2.550 162 S HA 0.356 nan 4.470 nan 0.000 0.270 162 S C -1.659 172.896 174.600 -0.075 0.000 1.145 162 S CA -1.679 56.556 58.200 0.059 0.000 0.852 162 S CB 2.774 66.010 63.200 0.059 0.000 1.119 162 S HN 0.234 8.610 8.310 0.109 0.000 0.465 163 F N 2.040 121.985 119.950 -0.008 0.000 2.411 163 F HA 0.698 nan 4.527 nan 0.000 0.352 163 F C -0.708 175.078 175.800 -0.024 0.000 1.123 163 F CA -0.562 57.423 58.000 -0.024 0.000 1.044 163 F CB 0.986 39.935 39.000 -0.084 0.000 1.135 163 F HN 0.042 8.736 8.300 0.401 -0.153 0.461 164 V N -0.722 119.226 119.914 0.056 0.000 3.182 164 V HA 0.653 nan 4.120 nan 0.000 0.308 164 V C -2.742 173.384 176.094 0.055 0.000 1.240 164 V CA -2.829 59.489 62.300 0.031 0.000 1.063 164 V CB 4.080 35.837 31.823 -0.109 0.000 1.076 164 V HN 1.033 9.209 8.190 -0.025 0.000 0.446 165 R N -0.268 120.316 120.500 0.139 0.000 2.668 165 R HA 0.343 nan 4.340 nan 0.000 0.272 165 R C -0.306 176.173 176.300 0.298 0.000 1.019 165 R CA -0.654 55.571 56.100 0.209 0.000 0.894 165 R CB 2.838 33.215 30.300 0.129 0.000 1.228 165 R HN 0.140 8.495 8.270 0.142 0.000 0.460 166 G N 1.470 110.486 108.800 0.360 0.000 2.547 166 G HA2 -0.415 nan 3.960 nan 0.000 0.271 166 G HA3 -0.415 nan 3.960 nan 0.000 0.271 166 G C -1.155 173.965 174.900 0.366 0.000 1.209 166 G CA 0.444 45.724 45.100 0.299 0.000 0.959 166 G HN 0.358 8.882 8.290 0.389 0.000 0.563 167 D N 3.537 124.061 120.400 0.207 0.000 2.317 167 D HA 0.014 nan 4.640 nan 0.000 0.252 167 D C -0.030 176.352 176.300 0.137 0.000 1.174 167 D CA 0.089 54.145 54.000 0.094 0.000 0.866 167 D CB -0.018 40.799 40.800 0.028 0.000 1.127 167 D HN 0.221 8.687 8.370 0.159 0.000 0.467 168 H N 2.013 121.112 119.070 0.048 0.000 2.528 168 H HA 0.259 nan 4.556 nan 0.000 0.256 168 H C -0.002 175.334 175.328 0.013 0.000 1.204 168 H CA -1.026 55.041 56.048 0.033 0.000 0.955 168 H CB -0.944 28.834 29.762 0.028 0.000 1.817 168 H HN 0.323 8.262 8.280 -0.568 0.000 0.579 169 R N -0.970 119.458 120.500 -0.120 0.000 2.147 169 R HA -0.416 nan 4.340 nan 0.000 0.158 169 R C -0.938 175.277 176.300 -0.142 0.000 0.870 169 R CA 2.057 58.099 56.100 -0.096 0.000 1.862 169 R CB -2.750 27.531 30.300 -0.032 0.000 0.805 169 R HN 0.090 8.363 8.270 -0.104 -0.065 0.659 170 D N 0.661 120.939 120.400 -0.204 0.000 2.228 170 D HA -0.094 nan 4.640 nan 0.000 0.259 170 D C -0.145 176.055 176.300 -0.167 0.000 1.249 170 D CA -0.552 53.367 54.000 -0.135 0.000 0.997 170 D CB 0.341 41.148 40.800 0.012 0.000 1.151 170 D HN -0.150 7.975 8.370 -0.280 0.076 0.536 171 N N -2.052 116.583 118.700 -0.109 0.000 2.328 171 N HA 0.069 nan 4.740 nan 0.000 0.247 171 N C -0.823 174.602 175.510 -0.141 0.000 1.165 171 N CA -0.021 52.961 53.050 -0.114 0.000 0.873 171 N CB 0.642 39.082 38.487 -0.077 0.000 1.125 171 N HN 0.139 8.488 8.380 -0.051 0.000 0.513 172 S N -0.042 115.540 115.700 -0.197 0.000 2.204 172 S HA 0.336 nan 4.470 nan 0.000 0.178 172 S C -2.314 172.161 174.600 -0.208 0.000 1.493 172 S CA -2.350 55.693 58.200 -0.261 0.000 1.266 172 S CB 0.637 63.516 63.200 -0.535 0.000 1.232 172 S HN -0.143 8.313 8.310 -0.221 -0.279 0.406 173 P HA -0.025 nan 4.420 nan 0.000 0.268 173 P C -1.295 176.023 177.300 0.031 0.000 1.208 173 P CA 0.160 63.246 63.100 -0.023 0.000 0.777 173 P CB 0.427 32.125 31.700 -0.003 0.000 0.875 174 F N 0.934 121.072 119.950 0.314 0.000 2.379 174 F HA -0.013 nan 4.527 nan 0.000 0.332 174 F C 0.697 176.568 175.800 0.118 0.000 1.096 174 F CA -0.526 57.590 58.000 0.193 0.000 1.105 174 F CB 1.459 40.540 39.000 0.134 0.000 1.189 174 F HN 0.249 8.662 8.300 0.405 0.130 0.515 175 D N -0.062 120.529 120.400 0.319 0.000 2.395 175 D HA -0.028 nan 4.640 nan 0.000 0.226 175 D C 0.145 176.517 176.300 0.121 0.000 1.146 175 D CA -0.691 53.411 54.000 0.171 0.000 0.830 175 D CB -0.048 40.826 40.800 0.124 0.000 0.958 175 D HN 0.397 9.006 8.370 0.398 0.000 0.501 176 G N -0.185 108.693 108.800 0.129 0.000 2.693 176 G HA2 -0.338 nan 3.960 nan 0.000 0.226 176 G HA3 -0.338 nan 3.960 nan 0.000 0.226 176 G C -2.704 172.209 174.900 0.022 0.000 1.354 176 G CA -0.767 44.374 45.100 0.068 0.000 0.873 176 G HN -0.174 8.167 8.290 0.190 0.064 0.562 177 P HA -0.249 nan 4.420 nan 0.000 0.263 177 P C -0.981 176.307 177.300 -0.021 0.000 1.195 177 P CA 0.175 63.259 63.100 -0.027 0.000 0.762 177 P CB -0.299 31.395 31.700 -0.010 0.000 0.799 178 G N 6.301 115.064 108.800 -0.062 0.000 2.615 178 G HA2 -0.302 nan 3.960 nan 0.000 0.218 178 G HA3 -0.302 nan 3.960 nan 0.000 0.218 178 G C -1.011 173.842 174.900 -0.079 0.000 1.339 178 G CA -0.443 44.623 45.100 -0.057 0.000 0.884 178 G HN 0.109 8.838 8.290 -0.117 -0.510 0.559 179 G N 1.969 110.746 108.800 -0.039 0.000 2.622 179 G HA2 -0.430 nan 3.960 nan 0.000 0.307 179 G HA3 -0.430 nan 3.960 nan 0.000 0.307 179 G C -0.366 174.512 174.900 -0.038 0.000 1.226 179 G CA 0.294 45.387 45.100 -0.012 0.000 0.997 179 G HN 0.235 8.515 8.290 -0.017 0.000 0.551 180 N N 2.971 121.694 118.700 0.040 0.000 2.482 180 N HA 0.026 nan 4.740 nan 0.000 0.260 180 N C -0.150 175.358 175.510 -0.005 0.000 1.236 180 N CA 0.792 53.892 53.050 0.084 0.000 0.938 180 N CB 0.469 39.127 38.487 0.285 0.000 1.128 180 N HN 0.053 8.872 8.380 0.081 -0.390 0.448 181 L N -1.586 119.608 121.223 -0.047 0.000 2.803 181 L HA 0.260 nan 4.340 nan 0.000 0.246 181 L C -1.303 175.584 176.870 0.029 0.000 1.100 181 L CA 0.535 55.294 54.840 -0.136 0.000 0.919 181 L CB 1.327 43.195 42.059 -0.318 0.000 1.285 181 L HN 0.402 8.633 8.230 0.002 0.000 0.522 182 A N -4.342 118.524 122.820 0.076 0.000 2.540 182 A HA 0.399 nan 4.320 nan 0.000 0.291 182 A C -2.256 175.386 177.584 0.096 0.000 1.083 182 A CA 0.016 52.022 52.037 -0.052 0.000 0.650 182 A CB 2.125 20.935 19.000 -0.316 0.000 1.292 182 A HN -0.824 7.401 8.150 0.124 0.000 0.435 183 H N -5.553 113.469 119.070 -0.081 0.000 3.094 183 H HA 0.391 nan 4.556 nan 0.000 0.335 183 H C -2.879 172.205 175.328 -0.406 0.000 1.254 183 H CA -0.267 55.661 56.048 -0.199 0.000 1.240 183 H CB 2.322 31.952 29.762 -0.220 0.000 1.936 183 H HN 0.301 8.311 8.280 -0.449 0.000 0.536 184 A N 0.136 122.803 122.820 -0.254 0.000 2.479 184 A HA 0.804 nan 4.320 nan 0.000 0.296 184 A C -2.132 175.088 177.584 -0.607 0.000 1.121 184 A CA -1.470 50.365 52.037 -0.338 0.000 0.743 184 A CB 3.369 22.310 19.000 -0.098 0.000 1.323 184 A HN 0.006 8.079 8.150 -0.197 -0.041 0.415 185 F N -1.703 118.188 119.950 -0.099 0.000 2.480 185 F HA 0.197 nan 4.527 nan 0.000 0.329 185 F C 0.106 175.865 175.800 -0.068 0.000 1.091 185 F CA -1.359 56.576 58.000 -0.109 0.000 0.972 185 F CB 2.394 41.334 39.000 -0.100 0.000 1.150 185 F HN 0.353 8.735 8.300 0.137 0.000 0.467 186 Q N 1.694 121.515 119.800 0.034 0.000 2.492 186 Q HA -0.006 nan 4.340 nan 0.000 0.238 186 Q C -1.518 174.426 176.000 -0.094 0.000 1.045 186 Q CA -1.665 54.115 55.803 -0.039 0.000 0.934 186 Q CB -0.736 27.942 28.738 -0.099 0.000 1.276 186 Q HN 0.335 8.606 8.270 0.001 0.000 0.521 187 P HA -0.226 nan 4.420 nan 0.000 0.261 187 P C -1.559 175.376 177.300 -0.609 0.000 1.173 187 P CA 1.177 63.791 63.100 -0.811 0.000 0.760 187 P CB 0.148 31.164 31.700 -1.140 0.000 0.783 188 G N 2.112 110.540 108.800 -0.620 0.000 2.328 188 G HA2 0.025 nan 3.960 nan 0.000 0.295 188 G HA3 0.025 nan 3.960 nan 0.000 0.295 188 G C -3.125 171.702 174.900 -0.121 0.000 1.413 188 G CA -0.421 44.499 45.100 -0.300 0.000 0.817 188 G HN -0.323 7.481 8.290 -0.810 0.000 0.546 189 P HA 0.032 nan 4.420 nan 0.000 0.274 189 P C 0.887 178.200 177.300 0.022 0.000 1.260 189 P CA 0.172 63.288 63.100 0.026 0.000 0.793 189 P CB 0.753 32.456 31.700 0.006 0.000 1.048 190 G N 0.162 108.986 108.800 0.040 0.000 2.651 190 G HA2 -0.357 nan 3.960 nan 0.000 0.315 190 G HA3 -0.357 nan 3.960 nan 0.000 0.315 190 G C 0.428 175.336 174.900 0.012 0.000 1.258 190 G CA 0.728 45.838 45.100 0.017 0.000 1.002 190 G HN 0.019 8.343 8.290 0.056 0.000 0.551 191 I N 3.111 123.639 120.570 -0.072 0.000 2.700 191 I HA -0.213 nan 4.170 nan 0.000 0.261 191 I C 0.497 176.520 176.117 -0.157 0.000 1.219 191 I CA 0.445 61.645 61.300 -0.168 0.000 1.463 191 I CB -0.016 37.762 38.000 -0.369 0.000 1.092 191 I HN -0.028 8.128 8.210 -0.089 0.000 0.452 192 G N -2.891 105.874 108.800 -0.059 0.000 2.484 192 G HA2 -0.229 nan 3.960 nan 0.000 0.235 192 G HA3 -0.229 nan 3.960 nan 0.000 0.235 192 G C 0.180 175.206 174.900 0.210 0.000 1.282 192 G CA 0.590 45.713 45.100 0.038 0.000 0.857 192 G HN -0.415 7.798 8.290 -0.059 0.042 0.571 193 G N 4.806 113.779 108.800 0.288 0.000 2.234 193 G HA2 -0.436 nan 3.960 nan 0.000 0.260 193 G HA3 -0.436 nan 3.960 nan 0.000 0.260 193 G C -0.332 174.773 174.900 0.342 0.000 0.987 193 G CA 0.252 45.642 45.100 0.483 0.000 0.625 193 G HN -0.222 8.011 8.290 0.232 0.196 0.532 194 D N 2.828 123.396 120.400 0.280 0.000 2.339 194 D HA 0.234 nan 4.640 nan 0.000 0.245 194 D C -1.883 174.497 176.300 0.132 0.000 1.115 194 D CA 0.614 54.740 54.000 0.210 0.000 0.917 194 D CB 0.770 41.668 40.800 0.164 0.000 1.192 194 D HN -0.568 7.877 8.370 0.264 0.084 0.428 195 A N -0.767 122.065 122.820 0.019 0.000 2.359 195 A HA 0.806 nan 4.320 nan 0.000 0.303 195 A C -2.220 175.258 177.584 -0.177 0.000 1.066 195 A CA -0.989 50.924 52.037 -0.207 0.000 0.730 195 A CB 2.665 21.511 19.000 -0.257 0.000 1.211 195 A HN 0.295 8.509 8.150 0.107 0.000 0.439 196 H N 2.923 121.751 119.070 -0.404 0.000 2.547 196 H HA 0.689 nan 4.556 nan 0.000 0.342 196 H C -1.210 173.744 175.328 -0.624 0.000 1.048 196 H CA -3.022 52.809 56.048 -0.362 0.000 1.204 196 H CB 2.985 32.632 29.762 -0.193 0.000 1.493 196 H HN 0.566 8.543 8.280 -0.506 0.000 0.511 197 F N 2.487 122.161 119.950 -0.459 0.000 2.422 197 F HA 0.192 nan 4.527 nan 0.000 0.333 197 F C -0.957 174.480 175.800 -0.605 0.000 1.095 197 F CA -1.427 56.185 58.000 -0.646 0.000 1.038 197 F CB 1.668 39.932 39.000 -1.226 0.000 1.156 197 F HN 0.699 8.860 8.300 -0.233 0.000 0.483 198 D N 3.351 123.430 120.400 -0.536 0.000 2.348 198 D HA -0.039 nan 4.640 nan 0.000 0.259 198 D C 1.146 177.521 176.300 0.125 0.000 1.296 198 D CA -0.148 53.424 54.000 -0.714 0.000 0.931 198 D CB 0.243 40.545 40.800 -0.830 0.000 1.067 198 D HN 0.232 8.340 8.370 -0.270 0.100 0.503 199 E N 7.730 128.012 120.200 0.137 0.000 2.209 199 E HA -0.280 nan 4.350 nan 0.000 0.196 199 E C 1.143 177.844 176.600 0.169 0.000 0.993 199 E CA 2.020 58.602 56.400 0.302 0.000 0.819 199 E CB 0.090 29.910 29.700 0.199 0.000 0.745 199 E HN 0.532 8.763 8.360 -0.028 0.112 0.477 200 D N -1.425 119.002 120.400 0.046 0.000 2.310 200 D HA -0.155 nan 4.640 nan 0.000 0.212 200 D C 0.584 176.836 176.300 -0.080 0.000 0.965 200 D CA 1.729 55.727 54.000 -0.004 0.000 0.879 200 D CB 0.248 41.047 40.800 -0.002 0.000 0.921 200 D HN -0.505 8.096 8.370 -0.000 -0.231 0.510 201 E N -1.574 118.518 120.200 -0.180 0.000 2.369 201 E HA 0.049 nan 4.350 nan 0.000 0.255 201 E C -1.008 175.298 176.600 -0.490 0.000 1.172 201 E CA -1.101 55.040 56.400 -0.431 0.000 0.932 201 E CB 0.769 29.916 29.700 -0.922 0.000 1.040 201 E HN -0.475 7.671 8.360 -0.099 0.155 0.454 202 R N 1.265 121.483 120.500 -0.470 0.000 2.246 202 R HA 0.149 nan 4.340 nan 0.000 0.332 202 R C -0.778 175.270 176.300 -0.420 0.000 0.974 202 R CA -1.514 54.398 56.100 -0.314 0.000 0.837 202 R CB 0.277 30.476 30.300 -0.168 0.000 1.145 202 R HN 0.301 8.351 8.270 -0.367 0.000 0.467 203 W N 7.704 129.018 121.300 0.024 0.000 2.335 203 W HA -0.023 nan 4.660 nan 0.000 0.306 203 W C -0.295 176.216 176.519 -0.012 0.000 1.216 203 W CA -0.542 56.813 57.345 0.017 0.000 1.237 203 W CB 0.464 29.933 29.460 0.015 0.000 1.243 203 W HN 0.166 8.688 8.180 0.020 -0.330 0.493 204 T N -1.018 113.639 114.554 0.172 0.000 2.927 204 T HA 0.465 nan 4.350 nan 0.000 0.286 204 T C -1.123 173.621 174.700 0.074 0.000 1.040 204 T CA -2.836 59.317 62.100 0.088 0.000 1.010 204 T CB 3.386 72.274 68.868 0.033 0.000 1.177 204 T HN 0.374 8.723 8.240 0.182 0.000 0.546 205 N N -0.017 118.712 118.700 0.048 0.000 2.291 205 N HA 0.182 nan 4.740 nan 0.000 0.244 205 N C -1.638 173.891 175.510 0.032 0.000 1.216 205 N CA -0.645 52.423 53.050 0.031 0.000 0.879 205 N CB -0.517 38.001 38.487 0.052 0.000 1.167 205 N HN 0.308 8.720 8.380 0.054 0.000 0.515 206 N N -0.700 118.022 118.700 0.035 0.000 3.506 206 N HA 0.117 nan 4.740 nan 0.000 0.331 206 N C -0.643 174.973 175.510 0.177 0.000 1.631 206 N CA -0.809 52.318 53.050 0.129 0.000 0.786 206 N CB 0.367 38.959 38.487 0.176 0.000 2.023 206 N HN -0.695 7.621 8.380 0.016 0.074 0.621 207 F N -2.408 117.727 119.950 0.310 0.000 2.699 207 F HA -0.194 nan 4.527 nan 0.000 0.298 207 F C 0.415 176.359 175.800 0.239 0.000 1.154 207 F CA 1.923 60.175 58.000 0.420 0.000 1.457 207 F CB 0.124 39.266 39.000 0.236 0.000 1.106 207 F HN 0.239 8.880 8.300 0.569 0.000 0.585 208 R N 0.021 120.676 120.500 0.259 0.000 2.707 208 R HA -0.087 nan 4.340 nan 0.000 0.270 208 R C -0.505 175.802 176.300 0.011 0.000 1.083 208 R CA -0.060 56.105 56.100 0.109 0.000 1.182 208 R CB 1.191 31.512 30.300 0.035 0.000 1.084 208 R HN -0.591 8.066 8.270 0.221 -0.255 0.528 209 E N 1.282 121.383 120.200 -0.165 0.000 2.606 209 E HA -0.296 nan 4.350 nan 0.000 0.248 209 E C -0.625 175.503 176.600 -0.787 0.000 1.005 209 E CA 1.682 57.739 56.400 -0.571 0.000 0.946 209 E CB -0.674 28.504 29.700 -0.870 0.000 0.928 209 E HN 0.248 8.522 8.360 -0.143 0.000 0.494 210 Y N -0.415 119.693 120.300 -0.319 0.000 3.050 210 Y HA -0.380 nan 4.550 nan 0.000 0.134 210 Y C -1.453 174.391 175.900 -0.093 0.000 2.177 210 Y CA -0.863 56.924 58.100 -0.522 0.000 1.160 210 Y CB -3.139 34.816 38.460 -0.840 0.000 1.698 210 Y HN 0.212 8.301 8.280 -0.317 0.000 0.350 211 N N 1.141 119.969 118.700 0.214 0.000 2.452 211 N HA 0.029 nan 4.740 nan 0.000 0.266 211 N C 0.274 175.921 175.510 0.228 0.000 1.175 211 N CA 0.618 53.684 53.050 0.028 0.000 0.945 211 N CB 1.208 39.361 38.487 -0.557 0.000 1.063 211 N HN -0.088 8.568 8.380 0.461 0.000 0.472 212 L N 7.918 129.309 121.223 0.280 0.000 2.017 212 L HA -0.324 nan 4.340 nan 0.000 0.208 212 L C 1.035 177.920 176.870 0.025 0.000 1.073 212 L CA 3.165 58.116 54.840 0.184 0.000 0.745 212 L CB -0.231 41.838 42.059 0.016 0.000 0.894 212 L HN 0.114 8.493 8.230 0.248 0.000 0.432 213 H N -1.024 117.991 119.070 -0.092 0.000 2.319 213 H HA -0.414 nan 4.556 nan 0.000 0.297 213 H C 1.812 177.098 175.328 -0.070 0.000 1.097 213 H CA 4.054 60.026 56.048 -0.126 0.000 1.285 213 H CB -0.244 29.422 29.762 -0.159 0.000 1.368 213 H HN -0.343 8.044 8.280 0.083 -0.057 0.495 214 R N -1.380 119.052 120.500 -0.113 0.000 2.082 214 R HA -0.330 nan 4.340 nan 0.000 0.234 214 R C 2.403 178.723 176.300 0.034 0.000 1.136 214 R CA 2.874 58.924 56.100 -0.083 0.000 0.935 214 R CB -0.883 29.389 30.300 -0.046 0.000 0.842 214 R HN -0.490 8.010 8.270 -0.062 -0.267 0.430 215 V N -0.952 119.075 119.914 0.189 0.000 2.392 215 V HA -0.377 nan 4.120 nan 0.000 0.249 215 V C 1.973 178.193 176.094 0.210 0.000 1.059 215 V CA 3.957 66.409 62.300 0.253 0.000 1.051 215 V CB -1.142 30.938 31.823 0.428 0.000 0.658 215 V HN -0.522 7.820 8.190 0.252 0.000 0.455 216 A N -1.353 121.542 122.820 0.126 0.000 1.898 216 A HA -0.299 nan 4.320 nan 0.000 0.216 216 A C 1.709 179.268 177.584 -0.043 0.000 1.181 216 A CA 3.249 55.338 52.037 0.087 0.000 0.620 216 A CB -0.861 18.064 19.000 -0.124 0.000 0.819 216 A HN 0.332 8.407 8.150 0.045 0.102 0.442 217 A N -1.844 120.890 122.820 -0.144 0.000 1.940 217 A HA -0.367 nan 4.320 nan 0.000 0.219 217 A C 1.625 179.341 177.584 0.220 0.000 1.176 217 A CA 3.077 55.057 52.037 -0.095 0.000 0.631 217 A CB -0.901 17.912 19.000 -0.311 0.000 0.814 217 A HN 0.136 8.144 8.150 -0.238 0.000 0.446 218 H N -0.767 118.337 119.070 0.056 0.000 2.333 218 H HA -0.279 nan 4.556 nan 0.000 0.302 218 H C 2.308 177.567 175.328 -0.115 0.000 1.075 218 H CA 3.656 59.732 56.048 0.046 0.000 1.348 218 H CB 0.465 30.262 29.762 0.058 0.000 1.393 218 H HN -0.630 7.752 8.280 0.194 0.015 0.509 219 E N -1.313 118.982 120.200 0.159 0.000 2.153 219 E HA -0.320 nan 4.350 nan 0.000 0.194 219 E C 2.449 178.972 176.600 -0.128 0.000 0.988 219 E CA 2.501 58.912 56.400 0.019 0.000 0.811 219 E CB -0.390 29.234 29.700 -0.126 0.000 0.746 219 E HN -0.394 8.082 8.360 0.192 0.000 0.466 220 L N -2.368 118.760 121.223 -0.159 0.000 2.275 220 L HA -0.130 nan 4.340 nan 0.000 0.215 220 L C 2.057 178.636 176.870 -0.484 0.000 1.119 220 L CA 1.749 56.406 54.840 -0.305 0.000 0.790 220 L CB -0.769 41.036 42.059 -0.423 0.000 0.919 220 L HN 0.009 8.182 8.230 -0.075 0.012 0.443 221 G N -2.434 106.048 108.800 -0.529 0.000 2.408 221 G HA2 -0.295 nan 3.960 nan 0.000 0.217 221 G HA3 -0.295 nan 3.960 nan 0.000 0.217 221 G C 1.151 175.712 174.900 -0.565 0.000 1.150 221 G CA 2.190 46.733 45.100 -0.930 0.000 0.776 221 G HN -0.198 7.766 8.290 -0.265 0.168 0.542 222 H N 1.954 120.830 119.070 -0.322 0.000 2.357 222 H HA -0.037 nan 4.556 nan 0.000 0.301 222 H C 3.403 178.655 175.328 -0.126 0.000 1.082 222 H CA 1.999 57.904 56.048 -0.237 0.000 1.342 222 H CB -0.308 29.316 29.762 -0.231 0.000 1.389 222 H HN -0.537 7.336 8.280 -0.483 0.118 0.511 223 S N 0.366 116.097 115.700 0.053 0.000 2.442 223 S HA -0.265 nan 4.470 nan 0.000 0.236 223 S C 1.530 176.353 174.600 0.372 0.000 1.007 223 S CA 4.073 62.389 58.200 0.194 0.000 0.965 223 S CB -0.313 62.987 63.200 0.167 0.000 0.773 223 S HN -0.312 7.987 8.310 -0.019 0.000 0.504 224 L N -4.184 117.140 121.223 0.169 0.000 2.567 224 L HA -0.055 nan 4.340 nan 0.000 0.225 224 L C 0.060 177.078 176.870 0.247 0.000 1.119 224 L CA 0.338 55.359 54.840 0.302 0.000 0.871 224 L CB 0.234 42.300 42.059 0.012 0.000 1.036 224 L HN -0.798 7.253 8.230 -0.058 0.144 0.459 225 G N -3.320 105.517 108.800 0.061 0.000 2.231 225 G HA2 -0.315 nan 3.960 nan 0.000 0.206 225 G HA3 -0.315 nan 3.960 nan 0.000 0.206 225 G C -0.460 174.406 174.900 -0.057 0.000 0.996 225 G CA -0.468 44.623 45.100 -0.014 0.000 0.645 225 G HN -0.374 7.742 8.290 0.033 0.194 0.498 226 L N -0.205 120.958 121.223 -0.100 0.000 2.472 226 L HA 0.164 nan 4.340 nan 0.000 0.260 226 L C -0.706 176.144 176.870 -0.034 0.000 1.209 226 L CA 0.278 55.048 54.840 -0.117 0.000 0.817 226 L CB 0.507 42.424 42.059 -0.236 0.000 1.106 226 L HN -0.191 7.949 8.230 -0.150 0.000 0.479 227 S N -0.021 115.654 115.700 -0.041 0.000 2.823 227 S HA 0.310 nan 4.470 nan 0.000 0.316 227 S C -0.873 173.724 174.600 -0.005 0.000 1.116 227 S CA -1.223 56.964 58.200 -0.021 0.000 0.911 227 S CB 1.457 64.627 63.200 -0.051 0.000 1.276 227 S HN 0.081 8.361 8.310 -0.050 0.000 0.565 228 H N 0.787 119.919 119.070 0.103 0.000 2.771 228 H HA 0.012 nan 4.556 nan 0.000 0.364 228 H C -1.051 174.301 175.328 0.039 0.000 1.133 228 H CA 0.777 56.862 56.048 0.062 0.000 1.423 228 H CB 0.684 30.481 29.762 0.059 0.000 1.425 228 H HN 0.037 8.312 8.280 -0.008 0.000 0.606 229 S N 1.001 116.836 115.700 0.226 0.000 2.704 229 S HA 0.229 nan 4.470 nan 0.000 0.305 229 S C -0.105 174.615 174.600 0.200 0.000 1.107 229 S CA -1.370 56.941 58.200 0.185 0.000 0.993 229 S CB 1.816 65.137 63.200 0.201 0.000 1.110 229 S HN -0.094 8.282 8.310 0.263 0.092 0.534 230 T N -2.292 112.390 114.554 0.212 0.000 3.018 230 T HA 0.199 nan 4.350 nan 0.000 0.246 230 T C 0.334 175.225 174.700 0.319 0.000 1.026 230 T CA 0.074 62.325 62.100 0.252 0.000 1.081 230 T CB 0.480 69.435 68.868 0.145 0.000 0.970 230 T HN 0.392 8.736 8.240 0.173 0.000 0.475 231 D N 4.202 124.725 120.400 0.204 0.000 2.426 231 D HA -0.131 nan 4.640 nan 0.000 0.261 231 D C 0.944 177.269 176.300 0.042 0.000 1.245 231 D CA -0.110 53.950 54.000 0.101 0.000 0.917 231 D CB 0.198 41.045 40.800 0.079 0.000 1.123 231 D HN -0.582 7.893 8.370 0.175 0.000 0.508 232 I N 5.683 126.120 120.570 -0.220 0.000 3.010 232 I HA -0.164 nan 4.170 nan 0.000 0.271 232 I C -0.529 175.383 176.117 -0.342 0.000 1.293 232 I CA -0.169 60.713 61.300 -0.697 0.000 1.452 232 I CB 0.245 37.836 38.000 -0.681 0.000 1.082 232 I HN 0.044 8.169 8.210 -0.140 0.000 0.484 233 G N -1.394 107.325 108.800 -0.135 0.000 3.605 233 G HA2 0.134 nan 3.960 nan 0.000 0.277 233 G HA3 0.134 nan 3.960 nan 0.000 0.277 233 G C -0.788 174.111 174.900 -0.001 0.000 1.093 233 G CA -0.963 44.097 45.100 -0.066 0.000 0.821 233 G HN -0.390 8.142 8.290 -0.091 -0.297 0.532 234 A N -0.301 122.549 122.820 0.050 0.000 2.311 234 A HA 0.484 nan 4.320 nan 0.000 0.334 234 A C -0.143 177.535 177.584 0.157 0.000 1.139 234 A CA -1.756 50.344 52.037 0.104 0.000 0.830 234 A CB 2.638 21.722 19.000 0.141 0.000 1.234 234 A HN -0.594 7.503 8.150 0.046 0.080 0.483 235 L N 0.775 122.083 121.223 0.142 0.000 2.217 235 L HA -0.058 nan 4.340 nan 0.000 0.211 235 L C 1.215 178.260 176.870 0.292 0.000 1.107 235 L CA 2.532 57.480 54.840 0.179 0.000 0.783 235 L CB 0.587 42.702 42.059 0.093 0.000 0.919 235 L HN 0.333 9.088 8.230 0.112 -0.458 0.442 236 M N -4.052 115.671 119.600 0.206 0.000 2.618 236 M HA -0.041 nan 4.480 nan 0.000 0.240 236 M C -0.071 176.439 176.300 0.350 0.000 1.123 236 M CA -2.056 53.292 55.300 0.079 0.000 1.060 236 M CB -2.099 30.496 32.600 -0.010 0.000 1.535 236 M HN -0.600 8.013 8.290 0.192 -0.208 0.507 237 Y N 4.617 125.069 120.300 0.254 0.000 2.526 237 Y HA -0.112 nan 4.550 nan 0.000 0.330 237 Y C -1.156 174.856 175.900 0.187 0.000 1.156 237 Y CA 0.080 58.282 58.100 0.171 0.000 1.419 237 Y CB 0.932 39.450 38.460 0.097 0.000 1.250 237 Y HN -0.693 7.681 8.280 0.441 0.170 0.540 238 P HA -0.171 nan 4.420 nan 0.000 0.231 238 P C -1.510 175.640 177.300 -0.250 0.000 1.158 238 P CA 0.874 63.679 63.100 -0.491 0.000 0.763 238 P CB -0.019 31.144 31.700 -0.895 0.000 0.805 239 S N -1.052 114.616 115.700 -0.055 0.000 2.525 239 S HA 0.130 nan 4.470 nan 0.000 0.290 239 S C -1.190 173.548 174.600 0.230 0.000 1.152 239 S CA -0.657 57.630 58.200 0.145 0.000 1.072 239 S CB 1.743 65.104 63.200 0.270 0.000 1.027 239 S HN -0.660 7.606 8.310 0.026 0.060 0.500 240 Y N 5.360 125.714 120.300 0.090 0.000 2.650 240 Y HA -0.206 nan 4.550 nan 0.000 0.331 240 Y C -1.352 174.652 175.900 0.174 0.000 1.165 240 Y CA 0.997 59.172 58.100 0.126 0.000 1.473 240 Y CB 0.473 39.031 38.460 0.162 0.000 1.224 240 Y HN 0.136 8.596 8.280 0.300 0.000 0.533 241 T N 5.847 120.186 114.554 -0.358 0.000 2.868 241 T HA 0.216 nan 4.350 nan 0.000 0.306 241 T C -2.499 172.043 174.700 -0.264 0.000 1.224 241 T CA -1.404 60.538 62.100 -0.264 0.000 1.012 241 T CB 3.140 71.969 68.868 -0.064 0.000 1.221 241 T HN -0.066 7.972 8.240 -0.336 0.000 0.499 242 F N 2.471 122.231 119.950 -0.317 0.000 2.660 242 F HA 0.219 nan 4.527 nan 0.000 0.320 242 F C -1.719 174.025 175.800 -0.094 0.000 1.099 242 F CA -0.130 57.721 58.000 -0.249 0.000 1.061 242 F CB 2.640 41.426 39.000 -0.356 0.000 1.300 242 F HN -0.184 8.073 8.300 -0.071 0.000 0.479 243 S N 4.949 120.222 115.700 -0.712 0.000 2.617 243 S HA 0.171 nan 4.470 nan 0.000 0.237 243 S C 0.709 174.952 174.600 -0.595 0.000 1.142 243 S CA -0.458 57.456 58.200 -0.475 0.000 1.167 243 S CB 1.603 64.701 63.200 -0.168 0.000 1.068 243 S HN 0.792 8.790 8.310 -0.521 0.000 0.470 244 G N 3.185 110.979 108.800 -1.676 0.000 3.444 244 G HA2 -0.383 nan 3.960 nan 0.000 0.222 244 G HA3 -0.383 nan 3.960 nan 0.000 0.222 244 G C -0.842 173.943 174.900 -0.193 0.000 1.358 244 G CA 0.939 45.537 45.100 -0.837 0.000 0.880 244 G HN 0.046 6.088 8.290 -3.746 0.000 0.555 245 D N 1.996 122.333 120.400 -0.105 0.000 2.217 245 D HA 0.279 nan 4.640 nan 0.000 0.248 245 D C -1.101 175.244 176.300 0.075 0.000 1.008 245 D CA -1.317 52.698 54.000 0.025 0.000 0.914 245 D CB 2.543 43.346 40.800 0.004 0.000 1.182 245 D HN -0.483 7.720 8.370 -0.159 0.072 0.451 246 V N 2.864 122.848 119.914 0.116 0.000 2.447 246 V HA 0.223 nan 4.120 nan 0.000 0.292 246 V C -1.197 174.911 176.094 0.023 0.000 1.021 246 V CA -0.466 61.894 62.300 0.100 0.000 0.850 246 V CB 1.523 33.446 31.823 0.166 0.000 1.005 246 V HN -0.016 8.237 8.190 0.105 0.000 0.426 247 Q N 4.190 123.968 119.800 -0.036 0.000 2.544 247 Q HA 0.273 nan 4.340 nan 0.000 0.291 247 Q C -1.518 174.398 176.000 -0.139 0.000 1.068 247 Q CA -1.209 54.542 55.803 -0.086 0.000 0.785 247 Q CB 3.632 32.340 28.738 -0.050 0.000 1.481 247 Q HN 0.054 8.308 8.270 -0.028 0.000 0.430 248 L N 1.222 122.330 121.223 -0.192 0.000 2.349 248 L HA 0.157 nan 4.340 nan 0.000 0.275 248 L C -0.728 176.093 176.870 -0.082 0.000 1.115 248 L CA -0.590 54.126 54.840 -0.207 0.000 0.820 248 L CB 0.681 42.564 42.059 -0.293 0.000 1.135 248 L HN 0.146 8.268 8.230 -0.179 0.000 0.445 249 A N 3.852 126.652 122.820 -0.034 0.000 2.286 249 A HA 0.185 nan 4.320 nan 0.000 0.286 249 A C -0.370 177.228 177.584 0.025 0.000 1.097 249 A CA -0.960 51.079 52.037 0.003 0.000 0.821 249 A CB 1.363 20.377 19.000 0.023 0.000 1.076 249 A HN 0.338 8.765 8.150 -0.030 -0.294 0.490 250 Q N 1.683 121.499 119.800 0.027 0.000 2.248 250 Q HA -0.362 nan 4.340 nan 0.000 0.208 250 Q C 1.508 177.543 176.000 0.059 0.000 0.984 250 Q CA 3.411 59.237 55.803 0.039 0.000 0.875 250 Q CB -0.336 28.420 28.738 0.031 0.000 0.910 250 Q HN 0.599 8.880 8.270 0.019 0.000 0.433 251 D N -2.049 118.389 120.400 0.063 0.000 2.084 251 D HA -0.299 nan 4.640 nan 0.000 0.194 251 D C 2.144 178.511 176.300 0.112 0.000 0.990 251 D CA 4.089 58.137 54.000 0.079 0.000 0.826 251 D CB -0.406 40.443 40.800 0.081 0.000 0.971 251 D HN 0.363 8.730 8.370 0.053 0.035 0.453 252 D N -0.486 119.998 120.400 0.140 0.000 2.178 252 D HA -0.189 nan 4.640 nan 0.000 0.202 252 D C 2.651 179.115 176.300 0.273 0.000 0.974 252 D CA 3.247 57.396 54.000 0.247 0.000 0.841 252 D CB -0.014 40.952 40.800 0.277 0.000 0.953 252 D HN -0.549 7.811 8.370 0.111 0.077 0.478 253 I N 0.510 121.183 120.570 0.172 0.000 2.252 253 I HA -0.525 nan 4.170 nan 0.000 0.245 253 I C 1.737 177.939 176.117 0.142 0.000 1.102 253 I CA 4.011 65.408 61.300 0.161 0.000 1.385 253 I CB -0.244 37.814 38.000 0.096 0.000 1.064 253 I HN 0.067 8.251 8.210 0.119 0.097 0.414 254 D N -0.113 120.351 120.400 0.106 0.000 2.117 254 D HA -0.210 nan 4.640 nan 0.000 0.198 254 D C 2.808 179.157 176.300 0.082 0.000 0.982 254 D CA 3.787 57.836 54.000 0.082 0.000 0.828 254 D CB -0.503 40.334 40.800 0.062 0.000 0.967 254 D HN 0.369 8.689 8.370 0.097 0.108 0.464 255 G N -0.569 108.286 108.800 0.093 0.000 2.440 255 G HA2 -0.265 nan 3.960 nan 0.000 0.218 255 G HA3 -0.265 nan 3.960 nan 0.000 0.218 255 G C 1.080 176.022 174.900 0.070 0.000 1.154 255 G CA 1.885 47.026 45.100 0.069 0.000 0.767 255 G HN 0.098 8.451 8.290 0.105 0.000 0.552 256 I N 1.083 121.736 120.570 0.139 0.000 2.406 256 I HA -0.179 nan 4.170 nan 0.000 0.249 256 I C 1.035 177.271 176.117 0.198 0.000 1.122 256 I CA 1.273 62.679 61.300 0.177 0.000 1.431 256 I CB 0.383 38.553 38.000 0.284 0.000 1.087 256 I HN -0.263 8.060 8.210 0.189 0.000 0.424 257 Q N -0.785 119.117 119.800 0.169 0.000 2.224 257 Q HA -0.335 nan 4.340 nan 0.000 0.203 257 Q C 2.263 178.310 176.000 0.079 0.000 0.970 257 Q CA 2.938 58.826 55.803 0.143 0.000 0.865 257 Q CB -0.210 28.599 28.738 0.118 0.000 0.922 257 Q HN -0.132 8.237 8.270 0.165 0.000 0.445 258 A N -1.989 120.858 122.820 0.044 0.000 2.019 258 A HA -0.181 nan 4.320 nan 0.000 0.219 258 A C 0.736 178.281 177.584 -0.065 0.000 1.164 258 A CA 2.493 54.528 52.037 -0.002 0.000 0.644 258 A CB -0.346 18.651 19.000 -0.005 0.000 0.805 258 A HN -0.380 7.784 8.150 0.060 0.021 0.449 259 I N -4.704 115.794 120.570 -0.121 0.000 2.385 259 I HA -0.240 nan 4.170 nan 0.000 0.244 259 I C 1.655 177.488 176.117 -0.473 0.000 1.089 259 I CA 2.963 64.040 61.300 -0.372 0.000 1.410 259 I CB 0.784 38.432 38.000 -0.586 0.000 1.117 259 I HN -0.782 7.245 8.210 -0.047 0.155 0.429 260 Y N -3.218 117.114 120.300 0.054 0.000 2.559 260 Y HA 0.016 nan 4.550 nan 0.000 0.279 260 Y C 0.342 176.273 175.900 0.051 0.000 1.117 260 Y CA 1.320 59.455 58.100 0.058 0.000 1.263 260 Y CB 1.408 39.913 38.460 0.074 0.000 1.230 260 Y HN -0.416 7.902 8.280 0.064 0.000 0.528 261 G N -2.313 106.605 108.800 0.196 0.000 2.359 261 G HA2 -0.142 nan 3.960 nan 0.000 0.303 261 G HA3 -0.142 nan 3.960 nan 0.000 0.303 261 G C -2.619 172.358 174.900 0.128 0.000 1.293 261 G CA -0.684 44.494 45.100 0.130 0.000 0.964 261 G HN -1.014 7.317 8.290 0.208 0.084 0.531 262 R N -2.900 117.657 120.500 0.094 0.000 2.730 262 R HA 0.484 nan 4.340 nan 0.000 0.228 262 R C -1.433 174.912 176.300 0.075 0.000 1.312 262 R CA -1.141 55.010 56.100 0.086 0.000 1.093 262 R CB 1.867 32.207 30.300 0.066 0.000 1.583 262 R HN 0.129 8.448 8.270 0.080 0.000 0.535 263 S N 0.000 115.740 115.700 0.066 0.000 2.498 263 S HA 0.000 nan 4.470 nan 0.000 0.327 263 S CA 0.000 58.232 58.200 0.054 0.000 1.107 263 S CB 0.000 63.235 63.200 0.059 0.000 0.593 263 S HN 0.000 8.350 8.310 0.066 0.000 0.517