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 1v1t_1_A DATA FIRST_RESID 110 DATA SEQUENCE MDPREVILCK DQDGKIGLRL KSIDNGIFVQ LVQANSPASL VGLRFGDQVL DATA SEQUENCE QINGENCAGW SSDKAHKVLK QAFGEKITMT IRDRPFERTI TMHKDSTGHV DATA SEQUENCE GFIFKNGKIT SIVKDSSAAR NGLLTEHNIC EINGQNVIGL KDSQIADILS DATA SEQUENCE TSGTVVTITI MPAF 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 110 M HA 0.000 nan 4.480 nan 0.000 0.227 110 M C 0.000 176.273 176.300 -0.045 0.000 1.140 110 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 110 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 111 D N 3.646 124.022 120.400 -0.040 0.000 2.312 111 D HA 0.439 5.079 4.640 -0.001 0.000 0.248 111 D C -2.179 174.092 176.300 -0.049 0.000 1.086 111 D CA -0.769 53.204 54.000 -0.045 0.000 0.948 111 D CB 0.554 41.332 40.800 -0.037 0.000 1.162 111 D HN 0.072 nan 8.370 nan 0.000 0.446 112 P HA 0.171 nan 4.420 nan 0.000 0.271 112 P C -0.295 176.976 177.300 -0.049 0.000 1.218 112 P CA -0.276 62.786 63.100 -0.063 0.000 0.780 112 P CB 0.802 32.456 31.700 -0.076 0.000 0.901 113 R N 0.373 120.845 120.500 -0.046 0.000 2.778 113 R HA 0.571 4.910 4.340 -0.001 0.000 0.277 113 R C -0.553 175.725 176.300 -0.036 0.000 0.977 113 R CA -0.930 55.149 56.100 -0.035 0.000 0.950 113 R CB 1.711 31.995 30.300 -0.027 0.000 1.165 113 R HN 0.401 nan 8.270 nan 0.000 0.474 114 E N 1.926 122.110 120.200 -0.027 0.000 2.216 114 E HA 0.338 4.688 4.350 -0.001 0.000 0.279 114 E C -0.834 175.756 176.600 -0.016 0.000 0.997 114 E CA -1.010 55.376 56.400 -0.024 0.000 0.817 114 E CB 1.788 31.476 29.700 -0.019 0.000 1.096 114 E HN 0.505 nan 8.360 nan 0.000 0.393 115 V N 1.885 121.791 119.914 -0.014 0.000 2.769 115 V HA 0.661 4.781 4.120 -0.001 0.000 0.312 115 V C -0.519 175.575 176.094 -0.000 0.000 1.061 115 V CA -0.818 61.479 62.300 -0.005 0.000 0.931 115 V CB 1.571 33.391 31.823 -0.004 0.000 1.010 115 V HN 0.608 nan 8.190 nan 0.000 0.433 116 I N 4.176 124.748 120.570 0.004 0.000 2.466 116 I HA 0.643 4.812 4.170 -0.001 0.000 0.289 116 I C -1.214 174.910 176.117 0.012 0.000 1.026 116 I CA -0.462 60.844 61.300 0.009 0.000 1.078 116 I CB 1.839 39.844 38.000 0.009 0.000 1.249 116 I HN 0.488 nan 8.210 nan 0.000 0.429 117 L N 5.689 126.922 121.223 0.015 0.000 2.371 117 L HA 0.586 4.926 4.340 -0.001 0.000 0.262 117 L C -0.834 176.047 176.870 0.019 0.000 1.006 117 L CA -0.332 54.518 54.840 0.017 0.000 0.818 117 L CB 1.940 44.011 42.059 0.020 0.000 1.354 117 L HN 0.523 nan 8.230 nan 0.000 0.415 118 C N 0.814 120.125 119.300 0.018 0.000 2.355 118 C HA 0.581 5.041 4.460 -0.001 0.000 0.332 118 C C 0.180 175.180 174.990 0.018 0.000 1.255 118 C CA -1.104 57.925 59.018 0.019 0.000 1.792 118 C CB 1.091 28.841 27.740 0.017 0.000 2.300 118 C HN 0.691 nan 8.230 nan 0.000 0.515 119 K N 2.097 122.507 120.400 0.018 0.000 2.185 119 K HA 0.379 4.698 4.320 -0.001 0.000 0.271 119 K C 0.198 176.806 176.600 0.013 0.000 1.013 119 K CA -0.302 55.993 56.287 0.015 0.000 0.943 119 K CB 0.633 33.140 32.500 0.011 0.000 0.998 119 K HN 0.766 nan 8.250 nan 0.000 0.468 120 D N 0.509 120.915 120.400 0.011 0.000 2.356 120 D HA -0.111 4.529 4.640 -0.001 0.000 0.258 120 D C 0.941 177.246 176.300 0.007 0.000 1.279 120 D CA -0.053 53.952 54.000 0.009 0.000 1.016 120 D CB 0.394 41.198 40.800 0.007 0.000 1.107 120 D HN 0.587 nan 8.370 nan 0.000 0.544 121 Q N -1.155 118.648 119.800 0.006 0.000 2.135 121 Q HA -0.175 4.165 4.340 -0.001 0.000 0.204 121 Q C 0.378 176.380 176.000 0.002 0.000 0.981 121 Q CA 1.643 57.450 55.803 0.005 0.000 0.856 121 Q CB -0.053 28.688 28.738 0.004 0.000 0.902 121 Q HN 0.443 nan 8.270 nan 0.000 0.425 122 D N -0.955 119.444 120.400 -0.001 0.000 2.323 122 D HA 0.105 4.744 4.640 -0.001 0.000 0.239 122 D C 0.508 176.803 176.300 -0.009 0.000 1.129 122 D CA 0.825 54.821 54.000 -0.006 0.000 0.865 122 D CB -0.067 40.728 40.800 -0.009 0.000 0.913 122 D HN 0.474 nan 8.370 nan 0.000 0.517 123 G N 1.204 110.001 108.800 -0.005 0.000 2.225 123 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.267 123 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.267 123 G C 0.240 175.139 174.900 -0.002 0.000 1.024 123 G CA 0.208 45.304 45.100 -0.007 0.000 0.784 123 G HN 0.297 nan 8.290 nan 0.000 0.507 124 K N -0.472 119.930 120.400 0.002 0.000 2.203 124 K HA 0.652 4.971 4.320 -0.001 0.000 0.251 124 K C 1.203 177.812 176.600 0.015 0.000 0.944 124 K CA -0.501 55.790 56.287 0.007 0.000 0.829 124 K CB 1.638 34.138 32.500 -0.001 0.000 1.125 124 K HN 0.361 nan 8.250 nan 0.000 0.430 125 I N -2.387 118.198 120.570 0.025 0.000 4.240 125 I HA 0.306 4.476 4.170 -0.001 0.000 0.331 125 I C 0.582 176.719 176.117 0.032 0.000 1.381 125 I CA -0.367 60.950 61.300 0.029 0.000 1.136 125 I CB 0.853 38.873 38.000 0.034 0.000 1.137 125 I HN 0.782 nan 8.210 nan 0.000 0.411 126 G N 2.436 111.254 108.800 0.031 0.000 2.204 126 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.244 126 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.244 126 G C -0.788 174.142 174.900 0.050 0.000 1.062 126 G CA 0.140 45.260 45.100 0.032 0.000 0.798 126 G HN 0.332 nan 8.290 nan 0.000 0.496 127 L N -0.187 121.075 121.223 0.065 0.000 2.409 127 L HA 0.807 5.147 4.340 -0.001 0.000 0.272 127 L C 0.050 177.009 176.870 0.148 0.000 0.980 127 L CA -1.258 53.644 54.840 0.103 0.000 0.826 127 L CB 1.751 43.874 42.059 0.107 0.000 1.268 127 L HN 0.318 nan 8.230 nan 0.000 0.407 128 R N 4.499 125.103 120.500 0.174 0.000 2.460 128 R HA 0.810 5.149 4.340 -0.001 0.000 0.303 128 R C -1.541 174.947 176.300 0.313 0.000 0.968 128 R CA -0.556 55.722 56.100 0.297 0.000 0.889 128 R CB 1.053 31.452 30.300 0.165 0.000 1.123 128 R HN 0.712 nan 8.270 nan 0.000 0.455 129 L N 2.723 124.177 121.223 0.385 0.000 2.319 129 L HA 0.612 4.952 4.340 -0.001 0.000 0.267 129 L C -0.614 176.319 176.870 0.105 0.000 1.011 129 L CA -0.963 53.940 54.840 0.105 0.000 0.818 129 L CB 2.078 44.071 42.059 -0.110 0.000 1.316 129 L HN 0.563 nan 8.230 nan 0.000 0.432 130 K N 0.515 120.977 120.400 0.104 0.000 2.482 130 K HA 0.368 4.688 4.320 -0.001 0.000 0.251 130 K C -1.168 175.512 176.600 0.134 0.000 0.936 130 K CA -0.409 55.948 56.287 0.117 0.000 0.791 130 K CB 2.166 34.739 32.500 0.122 0.000 1.213 130 K HN 0.500 nan 8.250 nan 0.000 0.428 131 S N 4.976 120.740 115.700 0.107 0.000 2.474 131 S HA 0.423 4.893 4.470 -0.001 0.000 0.276 131 S C -0.379 174.283 174.600 0.104 0.000 1.227 131 S CA -0.439 57.832 58.200 0.119 0.000 1.050 131 S CB -0.134 63.121 63.200 0.092 0.000 0.939 131 S HN 0.475 nan 8.310 nan 0.000 0.490 132 I N 3.981 124.636 120.570 0.143 0.000 2.512 132 I HA 0.296 4.466 4.170 -0.001 0.000 0.287 132 I C -0.659 175.481 176.117 0.037 0.000 1.069 132 I CA -0.691 60.610 61.300 0.001 0.000 1.056 132 I CB 1.905 39.724 38.000 -0.302 0.000 1.229 132 I HN 0.513 nan 8.210 nan 0.000 0.429 133 D N 4.691 125.094 120.400 0.005 0.000 2.708 133 D HA -0.225 4.415 4.640 -0.001 0.000 0.236 133 D C 0.308 176.642 176.300 0.056 0.000 1.146 133 D CA 0.900 54.914 54.000 0.023 0.000 0.662 133 D CB -0.980 39.805 40.800 -0.025 0.000 1.059 133 D HN 0.810 nan 8.370 nan 0.000 0.428 134 N N -2.188 116.547 118.700 0.059 0.000 2.741 134 N HA -0.184 4.556 4.740 -0.001 0.000 0.251 134 N C 0.643 176.162 175.510 0.016 0.000 1.112 134 N CA 1.580 54.654 53.050 0.040 0.000 0.750 134 N CB -1.073 37.428 38.487 0.023 0.000 1.119 134 N HN 0.597 nan 8.380 nan 0.000 0.561 135 G N -0.559 108.284 108.800 0.072 0.000 2.735 135 G HA2 0.755 4.715 3.960 -0.001 0.000 0.301 135 G HA3 0.755 4.715 3.960 -0.001 0.000 0.301 135 G C -0.444 174.457 174.900 0.001 0.000 1.279 135 G CA -0.435 44.655 45.100 -0.017 0.000 1.019 135 G HN 0.091 nan 8.290 nan 0.000 0.497 136 I N 0.156 120.576 120.570 -0.251 0.000 2.465 136 I HA 0.512 4.681 4.170 -0.001 0.000 0.291 136 I C -1.228 174.642 176.117 -0.412 0.000 1.014 136 I CA -0.596 60.611 61.300 -0.155 0.000 1.093 136 I CB 1.513 39.440 38.000 -0.122 0.000 1.267 136 I HN 0.269 nan 8.210 nan 0.000 0.431 137 F N 4.308 124.221 119.950 -0.062 0.000 2.576 137 F HA 0.459 4.986 4.527 0.000 0.000 0.313 137 F C 0.227 175.992 175.800 -0.058 0.000 1.078 137 F CA -0.993 56.960 58.000 -0.079 0.000 0.921 137 F CB 1.961 40.894 39.000 -0.112 0.000 1.232 137 F HN -0.022 nan 8.300 nan 0.000 0.459 138 V N 2.521 122.487 119.914 0.087 0.000 2.521 138 V HA 0.036 4.156 4.120 -0.001 0.000 0.286 138 V C 0.336 176.495 176.094 0.108 0.000 1.034 138 V CA 0.317 62.670 62.300 0.088 0.000 1.045 138 V CB 1.229 33.095 31.823 0.071 0.000 0.974 138 V HN 0.861 nan 8.190 nan 0.000 0.480 139 Q N 4.262 124.183 119.800 0.201 0.000 2.471 139 Q HA 0.334 4.673 4.340 -0.001 0.000 0.241 139 Q C -0.264 175.955 176.000 0.365 0.000 0.886 139 Q CA 0.700 56.703 55.803 0.333 0.000 0.953 139 Q CB 0.622 29.508 28.738 0.248 0.000 1.108 139 Q HN 0.551 nan 8.270 nan 0.000 0.575 140 L N 1.289 122.651 121.223 0.232 0.000 2.470 140 L HA 0.552 4.892 4.340 -0.001 0.000 0.268 140 L C -1.638 175.310 176.870 0.129 0.000 0.964 140 L CA -0.791 54.146 54.840 0.162 0.000 0.839 140 L CB 2.221 44.346 42.059 0.110 0.000 1.276 140 L HN -0.137 nan 8.230 nan 0.000 0.403 141 V N 4.594 124.574 119.914 0.109 0.000 2.378 141 V HA 0.366 4.486 4.120 -0.001 0.000 0.288 141 V C 0.171 176.299 176.094 0.056 0.000 1.016 141 V CA -0.723 61.627 62.300 0.084 0.000 0.840 141 V CB 1.627 33.502 31.823 0.087 0.000 0.994 141 V HN 0.712 nan 8.190 nan 0.000 0.431 142 Q N 2.654 122.481 119.800 0.045 0.000 2.332 142 Q HA 0.441 4.781 4.340 -0.001 0.000 0.263 142 Q C 0.510 176.526 176.000 0.027 0.000 0.979 142 Q CA -0.175 55.646 55.803 0.030 0.000 0.885 142 Q CB 1.526 30.278 28.738 0.023 0.000 1.218 142 Q HN 0.906 nan 8.270 nan 0.000 0.405 143 A N 3.603 126.436 122.820 0.022 0.000 2.546 143 A HA -0.033 4.286 4.320 -0.001 0.000 0.243 143 A C 0.485 178.080 177.584 0.018 0.000 1.063 143 A CA -0.102 51.946 52.037 0.019 0.000 0.757 143 A CB -0.022 18.987 19.000 0.015 0.000 0.991 143 A HN 0.949 nan 8.150 nan 0.000 0.503 144 N N -0.304 118.407 118.700 0.018 0.000 2.741 144 N HA -0.171 4.569 4.740 -0.001 0.000 0.250 144 N C 0.230 175.750 175.510 0.016 0.000 1.115 144 N CA 1.368 54.428 53.050 0.016 0.000 0.724 144 N CB -1.979 36.515 38.487 0.013 0.000 1.090 144 N HN 1.102 nan 8.380 nan 0.000 0.558 145 S N -1.452 114.260 115.700 0.020 0.000 2.693 145 S HA 0.601 5.071 4.470 -0.001 0.000 0.276 145 S C -1.377 173.235 174.600 0.021 0.000 1.192 145 S CA -1.184 57.028 58.200 0.020 0.000 0.994 145 S CB 2.197 65.412 63.200 0.024 0.000 1.012 145 S HN -0.217 nan 8.310 nan 0.000 0.550 146 P HA -0.080 nan 4.420 nan 0.000 0.216 146 P C 1.529 178.843 177.300 0.024 0.000 1.150 146 P CA 1.945 65.058 63.100 0.020 0.000 0.843 146 P CB -0.235 31.477 31.700 0.020 0.000 0.787 147 A N -0.820 122.017 122.820 0.029 0.000 1.902 147 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 147 A C 2.516 180.120 177.584 0.034 0.000 1.181 147 A CA 2.158 54.215 52.037 0.033 0.000 0.623 147 A CB -1.633 17.393 19.000 0.044 0.000 0.818 147 A HN 0.201 nan 8.150 nan 0.000 0.443 148 S N -0.745 114.975 115.700 0.033 0.000 2.359 148 S HA -0.164 4.306 4.470 -0.001 0.000 0.224 148 S C 1.932 176.547 174.600 0.026 0.000 1.035 148 S CA 1.622 59.841 58.200 0.032 0.000 1.018 148 S CB -0.455 62.762 63.200 0.029 0.000 0.876 148 S HN 0.444 nan 8.310 nan 0.000 0.448 149 L N 2.262 123.498 121.223 0.022 0.000 2.042 149 L HA -0.012 4.327 4.340 -0.001 0.000 0.210 149 L C 2.214 179.094 176.870 0.017 0.000 1.076 149 L CA 2.076 56.927 54.840 0.018 0.000 0.749 149 L CB -0.734 41.335 42.059 0.016 0.000 0.893 149 L HN 0.430 nan 8.230 nan 0.000 0.432 150 V N -2.741 117.183 119.914 0.017 0.000 3.573 150 V HA 0.432 4.551 4.120 -0.001 0.000 0.270 150 V C 1.383 177.486 176.094 0.015 0.000 1.221 150 V CA 0.436 62.745 62.300 0.014 0.000 1.163 150 V CB -0.854 30.976 31.823 0.012 0.000 0.847 150 V HN 0.623 nan 8.190 nan 0.000 0.468 151 G N 0.292 109.104 108.800 0.020 0.000 2.131 151 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.223 151 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.223 151 G C -0.157 174.760 174.900 0.029 0.000 0.990 151 G CA 0.157 45.271 45.100 0.023 0.000 0.671 151 G HN 0.575 nan 8.290 nan 0.000 0.521 152 L N -0.109 121.133 121.223 0.032 0.000 2.426 152 L HA 0.636 4.976 4.340 -0.001 0.000 0.271 152 L C 1.097 178.003 176.870 0.062 0.000 1.169 152 L CA -0.081 54.782 54.840 0.039 0.000 0.836 152 L CB 0.701 42.783 42.059 0.037 0.000 1.112 152 L HN 0.254 nan 8.230 nan 0.000 0.465 153 R N 1.786 122.331 120.500 0.075 0.000 2.740 153 R HA 0.320 4.660 4.340 -0.001 0.000 0.273 153 R C -1.021 175.372 176.300 0.154 0.000 0.998 153 R CA -0.977 55.194 56.100 0.119 0.000 0.900 153 R CB 1.822 32.188 30.300 0.110 0.000 1.223 153 R HN 0.305 nan 8.270 nan 0.000 0.466 154 F N 1.703 121.690 119.950 0.063 0.000 2.580 154 F HA 0.098 4.624 4.527 -0.001 0.000 0.398 154 F C 1.230 177.091 175.800 0.101 0.000 1.023 154 F CA 2.269 60.315 58.000 0.077 0.000 1.188 154 F CB 0.173 39.207 39.000 0.057 0.000 1.005 154 F HN 0.836 nan 8.300 nan 0.000 0.546 155 G N 3.399 111.911 108.800 -0.480 0.000 2.213 155 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.236 155 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.236 155 G C -0.075 174.874 174.900 0.081 0.000 0.991 155 G CA -0.050 44.891 45.100 -0.265 0.000 0.629 155 G HN 0.674 nan 8.290 nan 0.000 0.517 156 D N 1.029 121.454 120.400 0.042 0.000 2.414 156 D HA 0.376 5.016 4.640 -0.001 0.000 0.242 156 D C 0.587 176.856 176.300 -0.053 0.000 1.129 156 D CA 0.401 54.413 54.000 0.019 0.000 0.885 156 D CB 0.919 41.717 40.800 -0.005 0.000 1.198 156 D HN 0.532 nan 8.370 nan 0.000 0.437 157 Q N 1.197 120.877 119.800 -0.201 0.000 2.257 157 Q HA 0.376 4.715 4.340 -0.001 0.000 0.255 157 Q C -1.244 174.523 176.000 -0.388 0.000 0.920 157 Q CA -0.808 54.647 55.803 -0.581 0.000 0.927 157 Q CB 1.166 29.474 28.738 -0.716 0.000 1.229 157 Q HN 0.177 nan 8.270 nan 0.000 0.433 158 V N 6.892 126.562 119.914 -0.405 0.000 2.353 158 V HA 0.078 4.197 4.120 -0.001 0.000 0.264 158 V C 1.069 176.979 176.094 -0.308 0.000 1.049 158 V CA -0.046 62.091 62.300 -0.271 0.000 0.896 158 V CB 0.636 32.347 31.823 -0.186 0.000 1.025 158 V HN 0.900 nan 8.190 nan 0.000 0.475 159 L N 2.812 123.880 121.223 -0.258 0.000 2.127 159 L HA 0.113 4.453 4.340 -0.001 0.000 0.203 159 L C 0.659 177.364 176.870 -0.274 0.000 1.080 159 L CA 0.972 55.655 54.840 -0.261 0.000 0.768 159 L CB -0.033 41.904 42.059 -0.203 0.000 0.924 159 L HN 0.591 nan 8.230 nan 0.000 0.444 160 Q N -0.854 118.817 119.800 -0.214 0.000 2.379 160 Q HA 0.590 4.930 4.340 -0.001 0.000 0.278 160 Q C -1.255 174.680 176.000 -0.109 0.000 1.068 160 Q CA -0.133 55.555 55.803 -0.191 0.000 0.816 160 Q CB 3.197 31.860 28.738 -0.126 0.000 1.387 160 Q HN 0.019 nan 8.270 nan 0.000 0.413 161 I N 2.297 122.839 120.570 -0.047 0.000 2.418 161 I HA 0.341 4.510 4.170 -0.001 0.000 0.287 161 I C -0.458 175.703 176.117 0.072 0.000 1.008 161 I CA -0.714 60.617 61.300 0.053 0.000 1.104 161 I CB 1.456 39.557 38.000 0.167 0.000 1.264 161 I HN 0.610 nan 8.210 nan 0.000 0.438 162 N N 5.164 123.892 118.700 0.046 0.000 2.716 162 N HA -0.212 4.528 4.740 -0.001 0.000 0.250 162 N C 0.944 176.480 175.510 0.044 0.000 1.033 162 N CA 1.376 54.456 53.050 0.049 0.000 0.727 162 N CB -0.843 37.685 38.487 0.069 0.000 0.950 162 N HN 1.174 nan 8.380 nan 0.000 0.541 163 G N -0.808 108.001 108.800 0.014 0.000 2.179 163 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.260 163 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.260 163 G C -0.170 174.727 174.900 -0.005 0.000 0.977 163 G CA 0.660 45.760 45.100 -0.000 0.000 0.641 163 G HN 0.683 nan 8.290 nan 0.000 0.533 164 E N 0.819 121.029 120.200 0.016 0.000 2.197 164 E HA 0.411 4.760 4.350 -0.001 0.000 0.281 164 E C -0.072 176.433 176.600 -0.157 0.000 0.995 164 E CA -0.954 55.463 56.400 0.028 0.000 0.808 164 E CB 0.342 30.163 29.700 0.203 0.000 1.093 164 E HN 0.212 nan 8.360 nan 0.000 0.394 165 N N 3.157 121.718 118.700 -0.231 0.000 2.492 165 N HA 0.003 4.742 4.740 -0.001 0.000 0.262 165 N C 0.042 174.980 175.510 -0.952 0.000 1.202 165 N CA -0.041 52.755 53.050 -0.423 0.000 0.926 165 N CB 0.962 39.273 38.487 -0.293 0.000 1.078 165 N HN 0.500 nan 8.380 nan 0.000 0.454 166 C N 0.646 119.319 119.300 -1.044 0.000 2.618 166 C HA 0.214 4.674 4.460 -0.001 0.000 0.264 166 C C 1.366 175.757 174.990 -0.999 0.000 1.334 166 C CA -0.714 57.371 59.018 -1.555 0.000 1.731 166 C CB -1.481 25.785 27.740 -0.789 0.000 1.852 166 C HN 0.730 nan 8.230 nan 0.000 0.566 167 A N 0.731 123.178 122.820 -0.620 0.000 2.566 167 A HA 0.400 4.720 4.320 -0.001 0.000 0.245 167 A C 1.485 178.945 177.584 -0.207 0.000 1.056 167 A CA 1.186 53.034 52.037 -0.315 0.000 0.757 167 A CB -0.606 18.263 19.000 -0.217 0.000 0.979 167 A HN 1.507 nan 8.150 nan 0.000 0.508 168 G N 1.204 109.965 108.800 -0.065 0.000 2.179 168 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.260 168 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.260 168 G C 0.030 175.051 174.900 0.201 0.000 0.977 168 G CA 0.296 45.430 45.100 0.056 0.000 0.641 168 G HN 0.747 nan 8.290 nan 0.000 0.533 169 W N 2.330 123.612 121.300 -0.030 0.000 2.170 169 W HA 0.615 5.274 4.660 -0.001 0.000 0.336 169 W C 1.283 177.784 176.519 -0.031 0.000 1.283 169 W CA -0.590 56.734 57.345 -0.035 0.000 1.224 169 W CB 0.604 30.031 29.460 -0.056 0.000 1.132 169 W HN 0.526 nan 8.180 nan 0.000 0.571 170 S N 0.411 116.212 115.700 0.169 0.000 2.614 170 S HA 0.145 4.615 4.470 -0.001 0.000 0.265 170 S C 1.286 175.919 174.600 0.056 0.000 1.303 170 S CA -0.008 58.243 58.200 0.086 0.000 1.000 170 S CB 1.117 64.339 63.200 0.037 0.000 0.935 170 S HN 0.446 nan 8.310 nan 0.000 0.551 171 S N 0.569 116.287 115.700 0.029 0.000 2.382 171 S HA -0.175 4.295 4.470 -0.001 0.000 0.228 171 S C 1.125 175.672 174.600 -0.089 0.000 1.027 171 S CA 1.321 59.486 58.200 -0.060 0.000 0.991 171 S CB -0.942 62.270 63.200 0.020 0.000 0.823 171 S HN 0.761 nan 8.310 nan 0.000 0.469 172 D N 2.035 122.456 120.400 0.035 0.000 2.149 172 D HA -0.097 4.543 4.640 -0.001 0.000 0.198 172 D C 1.919 178.196 176.300 -0.039 0.000 0.990 172 D CA 1.579 55.617 54.000 0.063 0.000 0.839 172 D CB -0.316 40.505 40.800 0.035 0.000 0.948 172 D HN 0.516 nan 8.370 nan 0.000 0.460 173 K N 1.118 121.445 120.400 -0.122 0.000 2.062 173 K HA 0.027 4.347 4.320 -0.001 0.000 0.205 173 K C 1.832 178.210 176.600 -0.369 0.000 1.051 173 K CA 1.516 57.629 56.287 -0.290 0.000 0.941 173 K CB -0.524 31.733 32.500 -0.405 0.000 0.719 173 K HN -0.015 nan 8.250 nan 0.000 0.440 174 A N 0.155 122.845 122.820 -0.216 0.000 1.908 174 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 174 A C 1.948 179.450 177.584 -0.137 0.000 1.181 174 A CA 1.944 53.923 52.037 -0.096 0.000 0.627 174 A CB -1.005 18.003 19.000 0.014 0.000 0.818 174 A HN 0.632 nan 8.150 nan 0.000 0.445 175 H N -1.075 117.979 119.070 -0.026 0.000 2.389 175 H HA -0.027 4.528 4.556 -0.001 0.000 0.299 175 H C 2.157 177.443 175.328 -0.070 0.000 1.081 175 H CA 1.456 57.486 56.048 -0.028 0.000 1.345 175 H CB 0.060 29.813 29.762 -0.016 0.000 1.393 175 H HN 0.454 nan 8.280 nan 0.000 0.520 176 K N 0.723 121.122 120.400 -0.002 0.000 2.097 176 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 176 K C 2.001 178.521 176.600 -0.134 0.000 1.049 176 K CA 1.119 57.359 56.287 -0.078 0.000 0.933 176 K CB -0.013 32.415 32.500 -0.120 0.000 0.717 176 K HN 0.079 nan 8.250 nan 0.000 0.442 177 V N 1.647 121.444 119.914 -0.195 0.000 2.343 177 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 177 V C 2.262 178.298 176.094 -0.095 0.000 1.051 177 V CA 1.569 63.753 62.300 -0.194 0.000 1.036 177 V CB -0.320 31.332 31.823 -0.284 0.000 0.654 177 V HN 0.313 nan 8.190 nan 0.000 0.451 178 L N -0.316 120.886 121.223 -0.036 0.000 2.027 178 L HA -0.180 4.160 4.340 -0.001 0.000 0.206 178 L C 2.580 179.430 176.870 -0.032 0.000 1.074 178 L CA 1.915 56.754 54.840 -0.003 0.000 0.745 178 L CB -0.574 41.514 42.059 0.049 0.000 0.898 178 L HN 0.277 nan 8.230 nan 0.000 0.433 179 K N -0.014 120.366 120.400 -0.034 0.000 2.097 179 K HA -0.177 4.142 4.320 -0.001 0.000 0.205 179 K C 1.911 178.454 176.600 -0.095 0.000 1.050 179 K CA 1.302 57.561 56.287 -0.047 0.000 0.938 179 K CB 0.107 32.586 32.500 -0.035 0.000 0.718 179 K HN 0.373 nan 8.250 nan 0.000 0.442 180 Q N -0.012 119.700 119.800 -0.147 0.000 2.360 180 Q HA 0.174 4.513 4.340 -0.001 0.000 0.202 180 Q C -0.066 175.685 176.000 -0.414 0.000 0.915 180 Q CA -0.161 55.493 55.803 -0.247 0.000 0.943 180 Q CB 0.717 29.308 28.738 -0.245 0.000 1.064 180 Q HN 0.252 nan 8.270 nan 0.000 0.511 181 A N 1.017 123.667 122.820 -0.283 0.000 2.540 181 A HA 0.136 4.455 4.320 -0.001 0.000 0.239 181 A C -0.448 176.980 177.584 -0.260 0.000 1.061 181 A CA -0.020 51.851 52.037 -0.276 0.000 0.758 181 A CB -0.104 18.840 19.000 -0.092 0.000 0.991 181 A HN 0.138 nan 8.150 nan 0.000 0.502 182 F N 1.653 121.609 119.950 0.009 0.000 2.418 182 F HA 0.506 5.033 4.527 -0.000 0.000 0.341 182 F C 1.355 177.160 175.800 0.009 0.000 1.120 182 F CA 1.017 59.021 58.000 0.007 0.000 1.232 182 F CB 0.367 39.370 39.000 0.006 0.000 1.175 182 F HN 1.227 nan 8.300 nan 0.000 0.569 183 G N 2.246 111.174 108.800 0.213 0.000 2.760 183 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.246 183 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.246 183 G C 0.607 175.550 174.900 0.072 0.000 1.359 183 G CA -0.008 45.163 45.100 0.117 0.000 0.861 183 G HN 0.725 nan 8.290 nan 0.000 0.541 184 E N -0.152 120.079 120.200 0.052 0.000 2.102 184 E HA 0.041 4.391 4.350 -0.001 0.000 0.190 184 E C 0.801 177.420 176.600 0.033 0.000 0.971 184 E CA 0.673 57.094 56.400 0.036 0.000 0.821 184 E CB 0.110 29.828 29.700 0.029 0.000 0.777 184 E HN 0.564 nan 8.360 nan 0.000 0.460 185 K N 1.289 121.711 120.400 0.036 0.000 2.322 185 K HA 0.376 4.695 4.320 -0.001 0.000 0.283 185 K C -0.262 176.359 176.600 0.035 0.000 1.042 185 K CA -0.025 56.281 56.287 0.031 0.000 0.958 185 K CB 1.295 33.812 32.500 0.029 0.000 0.984 185 K HN 0.108 nan 8.250 nan 0.000 0.473 186 I N 1.875 122.462 120.570 0.028 0.000 2.474 186 I HA 0.166 4.336 4.170 -0.001 0.000 0.294 186 I C -0.076 176.055 176.117 0.024 0.000 1.005 186 I CA -0.554 60.763 61.300 0.029 0.000 1.113 186 I CB 2.276 40.292 38.000 0.026 0.000 1.289 186 I HN 0.476 nan 8.210 nan 0.000 0.436 187 T N 7.137 121.705 114.554 0.023 0.000 2.859 187 T HA 0.691 5.041 4.350 -0.001 0.000 0.281 187 T C -0.361 174.344 174.700 0.008 0.000 1.005 187 T CA -0.527 61.581 62.100 0.013 0.000 1.025 187 T CB 1.221 70.096 68.868 0.012 0.000 0.977 187 T HN 0.384 nan 8.240 nan 0.000 0.458 188 M N 1.661 121.258 119.600 -0.005 0.000 2.518 188 M HA 0.420 4.900 4.480 -0.001 0.000 0.300 188 M C -0.590 175.688 176.300 -0.038 0.000 1.175 188 M CA -0.789 54.499 55.300 -0.021 0.000 0.890 188 M CB 2.647 35.236 32.600 -0.018 0.000 1.710 188 M HN 0.377 nan 8.290 nan 0.000 0.453 189 T N 3.588 118.105 114.554 -0.062 0.000 2.771 189 T HA 0.652 5.001 4.350 -0.001 0.000 0.281 189 T C -0.615 174.027 174.700 -0.097 0.000 0.982 189 T CA -0.475 61.581 62.100 -0.073 0.000 0.978 189 T CB 0.711 69.530 68.868 -0.081 0.000 0.930 189 T HN 0.318 nan 8.240 nan 0.000 0.447 190 I N 2.917 123.435 120.570 -0.086 0.000 2.509 190 I HA 0.463 4.633 4.170 -0.001 0.000 0.293 190 I C 0.156 176.214 176.117 -0.098 0.000 1.020 190 I CA -0.926 60.316 61.300 -0.097 0.000 1.088 190 I CB 2.054 40.015 38.000 -0.066 0.000 1.267 190 I HN 0.508 nan 8.210 nan 0.000 0.430 191 R N 4.144 124.569 120.500 -0.126 0.000 2.265 191 R HA 0.300 4.640 4.340 -0.001 0.000 0.328 191 R C -0.899 175.349 176.300 -0.086 0.000 0.969 191 R CA -0.603 55.430 56.100 -0.112 0.000 0.832 191 R CB 0.817 31.030 30.300 -0.145 0.000 1.139 191 R HN 0.464 nan 8.270 nan 0.000 0.457 192 D N 3.805 124.171 120.400 -0.056 0.000 2.458 192 D HA -0.013 4.627 4.640 -0.001 0.000 0.243 192 D C 0.044 176.334 176.300 -0.018 0.000 1.146 192 D CA 0.320 54.303 54.000 -0.028 0.000 0.877 192 D CB 0.612 41.402 40.800 -0.016 0.000 1.176 192 D HN 0.469 nan 8.370 nan 0.000 0.461 193 R N 2.915 123.424 120.500 0.015 0.000 2.902 193 R HA -0.162 4.178 4.340 -0.001 0.000 0.154 193 R C -1.435 174.879 176.300 0.024 0.000 0.422 193 R CA -0.360 55.770 56.100 0.050 0.000 0.570 193 R CB -0.367 29.971 30.300 0.063 0.000 1.534 193 R HN 0.399 nan 8.270 nan 0.000 0.500 194 P HA -0.143 nan 4.420 nan 0.000 0.223 194 P C 0.435 177.584 177.300 -0.253 0.000 1.151 194 P CA 1.206 64.193 63.100 -0.187 0.000 0.787 194 P CB 0.156 31.669 31.700 -0.311 0.000 0.788 195 F N -0.401 119.564 119.950 0.025 0.000 2.727 195 F HA 0.187 4.714 4.527 0.000 0.000 0.302 195 F C 1.246 177.068 175.800 0.037 0.000 1.097 195 F CA -0.479 57.534 58.000 0.023 0.000 1.330 195 F CB -0.312 38.680 39.000 -0.014 0.000 1.084 195 F HN -0.100 nan 8.300 nan 0.000 0.578 196 E N 1.830 122.131 120.200 0.169 0.000 2.338 196 E HA 0.300 4.649 4.350 -0.001 0.000 0.272 196 E C -0.124 176.541 176.600 0.108 0.000 1.029 196 E CA -0.125 56.353 56.400 0.130 0.000 0.872 196 E CB 0.697 30.452 29.700 0.091 0.000 1.015 196 E HN 0.240 nan 8.360 nan 0.000 0.417 197 R N 1.956 122.519 120.500 0.106 0.000 2.837 197 R HA 0.445 4.784 4.340 -0.001 0.000 0.271 197 R C -1.043 175.289 176.300 0.053 0.000 0.993 197 R CA -0.864 55.282 56.100 0.077 0.000 0.931 197 R CB 2.306 32.658 30.300 0.087 0.000 1.206 197 R HN 0.405 nan 8.270 nan 0.000 0.474 198 T N 2.155 116.729 114.554 0.033 0.000 2.824 198 T HA 0.541 4.891 4.350 -0.001 0.000 0.282 198 T C -0.404 174.301 174.700 0.008 0.000 0.993 198 T CA -0.542 61.569 62.100 0.018 0.000 0.967 198 T CB 0.973 69.852 68.868 0.018 0.000 0.960 198 T HN 0.240 nan 8.240 nan 0.000 0.441 199 I N 2.926 123.493 120.570 -0.005 0.000 2.466 199 I HA 0.336 4.506 4.170 -0.001 0.000 0.289 199 I C -0.086 176.030 176.117 -0.003 0.000 1.026 199 I CA -0.678 60.617 61.300 -0.008 0.000 1.078 199 I CB 2.224 40.204 38.000 -0.034 0.000 1.249 199 I HN 0.533 nan 8.210 nan 0.000 0.429 200 T N 7.309 121.867 114.554 0.007 0.000 2.771 200 T HA 0.668 5.018 4.350 -0.001 0.000 0.281 200 T C -0.040 174.666 174.700 0.010 0.000 0.982 200 T CA -0.413 61.681 62.100 -0.010 0.000 0.978 200 T CB 1.480 70.340 68.868 -0.014 0.000 0.930 200 T HN 0.399 nan 8.240 nan 0.000 0.447 201 M N 1.908 121.491 119.600 -0.029 0.000 2.716 201 M HA 0.501 4.981 4.480 -0.001 0.000 0.307 201 M C -1.034 175.192 176.300 -0.124 0.000 1.223 201 M CA -0.867 54.456 55.300 0.038 0.000 0.871 201 M CB 2.044 34.702 32.600 0.096 0.000 1.739 201 M HN 0.604 nan 8.290 nan 0.000 0.475 202 H N 0.159 119.259 119.070 0.050 0.000 2.529 202 H HA 0.379 4.935 4.556 -0.001 0.000 0.348 202 H C -1.095 174.257 175.328 0.041 0.000 1.079 202 H CA -0.768 55.303 56.048 0.038 0.000 1.198 202 H CB 1.291 31.070 29.762 0.028 0.000 1.521 202 H HN 0.356 nan 8.280 nan 0.000 0.514 203 K N 2.456 122.920 120.400 0.107 0.000 2.382 203 K HA 0.039 4.359 4.320 -0.001 0.000 0.275 203 K C 0.062 176.709 176.600 0.079 0.000 1.009 203 K CA -0.327 56.004 56.287 0.074 0.000 0.970 203 K CB 0.459 32.974 32.500 0.024 0.000 0.934 203 K HN 0.688 nan 8.250 nan 0.000 0.479 204 D N 0.491 120.931 120.400 0.067 0.000 2.414 204 D HA -0.073 4.567 4.640 -0.001 0.000 0.259 204 D C 0.943 177.254 176.300 0.017 0.000 1.269 204 D CA -0.344 53.687 54.000 0.052 0.000 1.028 204 D CB 0.327 41.166 40.800 0.065 0.000 1.093 204 D HN 0.391 nan 8.370 nan 0.000 0.545 205 S N -1.819 113.889 115.700 0.013 0.000 2.442 205 S HA -0.202 4.268 4.470 -0.001 0.000 0.236 205 S C 1.661 176.243 174.600 -0.031 0.000 1.007 205 S CA 1.414 59.612 58.200 -0.004 0.000 0.965 205 S CB -1.240 61.961 63.200 0.002 0.000 0.773 205 S HN 0.754 nan 8.310 nan 0.000 0.504 206 T N -2.040 112.487 114.554 -0.045 0.000 3.188 206 T HA 0.468 4.817 4.350 -0.001 0.000 0.250 206 T C 1.358 175.869 174.700 -0.315 0.000 1.077 206 T CA 0.625 62.649 62.100 -0.127 0.000 0.967 206 T CB -0.625 68.209 68.868 -0.057 0.000 1.006 206 T HN 1.251 nan 8.240 nan 0.000 0.552 207 G N 0.910 109.587 108.800 -0.205 0.000 2.143 207 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.248 207 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.248 207 G C -0.222 174.546 174.900 -0.221 0.000 0.991 207 G CA 0.277 45.251 45.100 -0.210 0.000 0.689 207 G HN 0.781 nan 8.290 nan 0.000 0.522 208 H N -1.468 117.596 119.070 -0.009 0.000 2.492 208 H HA 0.489 5.045 4.556 -0.000 0.000 0.345 208 H C 1.343 176.667 175.328 -0.007 0.000 1.136 208 H CA -0.567 55.464 56.048 -0.028 0.000 1.202 208 H CB 2.034 31.777 29.762 -0.032 0.000 1.524 208 H HN 0.322 nan 8.280 nan 0.000 0.506 209 V N 0.049 120.030 119.914 0.112 0.000 3.307 209 V HA 0.382 4.502 4.120 -0.001 0.000 0.253 209 V C 1.186 177.360 176.094 0.133 0.000 1.149 209 V CA 0.594 62.962 62.300 0.113 0.000 1.112 209 V CB 0.095 32.001 31.823 0.138 0.000 0.777 209 V HN 1.048 nan 8.190 nan 0.000 0.464 210 G N 1.006 109.842 108.800 0.059 0.000 2.327 210 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.159 210 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.159 210 G C -0.522 174.485 174.900 0.178 0.000 1.056 210 G CA -0.110 45.035 45.100 0.075 0.000 0.751 210 G HN 1.506 nan 8.290 nan 0.000 0.488 211 F N -1.421 118.554 119.950 0.043 0.000 2.645 211 F HA 0.872 5.399 4.527 -0.001 0.000 0.310 211 F C -0.648 175.201 175.800 0.083 0.000 1.102 211 F CA -2.244 55.790 58.000 0.057 0.000 0.952 211 F CB 1.187 40.229 39.000 0.069 0.000 1.326 211 F HN 0.029 nan 8.300 nan 0.000 0.456 212 I N 2.989 123.736 120.570 0.294 0.000 2.412 212 I HA 0.585 4.755 4.170 -0.001 0.000 0.296 212 I C -0.907 175.451 176.117 0.402 0.000 0.987 212 I CA -0.889 60.515 61.300 0.174 0.000 1.180 212 I CB 1.750 39.776 38.000 0.043 0.000 1.340 212 I HN 0.712 nan 8.210 nan 0.000 0.455 213 F N 3.756 123.813 119.950 0.179 0.000 2.613 213 F HA 0.804 5.330 4.527 -0.000 0.000 0.314 213 F C -1.077 174.774 175.800 0.085 0.000 1.075 213 F CA -0.955 57.150 58.000 0.175 0.000 0.945 213 F CB 1.683 40.846 39.000 0.272 0.000 1.310 213 F HN 0.283 nan 8.300 nan 0.000 0.467 214 K N 1.634 122.150 120.400 0.193 0.000 2.543 214 K HA 0.308 4.628 4.320 -0.001 0.000 0.255 214 K C -0.975 175.726 176.600 0.169 0.000 0.934 214 K CA -0.731 55.596 56.287 0.068 0.000 0.810 214 K CB 1.302 33.797 32.500 -0.009 0.000 1.315 214 K HN 0.867 nan 8.250 nan 0.000 0.433 215 N N 1.838 120.626 118.700 0.147 0.000 2.727 215 N HA -0.196 4.544 4.740 -0.001 0.000 0.249 215 N C 0.420 176.010 175.510 0.132 0.000 1.048 215 N CA 1.595 54.712 53.050 0.112 0.000 0.714 215 N CB -1.349 37.172 38.487 0.057 0.000 0.959 215 N HN 1.077 nan 8.380 nan 0.000 0.544 216 G N -0.936 108.012 108.800 0.246 0.000 2.180 216 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.263 216 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.263 216 G C 0.050 175.002 174.900 0.088 0.000 0.989 216 G CA 1.124 46.298 45.100 0.125 0.000 0.692 216 G HN 0.682 nan 8.290 nan 0.000 0.526 217 K N 0.027 120.528 120.400 0.169 0.000 2.292 217 K HA 0.642 4.962 4.320 -0.001 0.000 0.257 217 K C 0.461 177.176 176.600 0.191 0.000 0.940 217 K CA -1.175 55.187 56.287 0.125 0.000 0.811 217 K CB 0.804 33.357 32.500 0.088 0.000 1.120 217 K HN 0.135 nan 8.250 nan 0.000 0.428 218 I N 3.960 124.600 120.570 0.117 0.000 2.517 218 I HA -0.040 4.130 4.170 -0.001 0.000 0.285 218 I C 1.370 177.554 176.117 0.111 0.000 1.106 218 I CA 0.294 61.663 61.300 0.116 0.000 1.402 218 I CB 1.097 39.035 38.000 -0.102 0.000 1.399 218 I HN 0.827 nan 8.210 nan 0.000 0.535 219 T N -0.041 114.600 114.554 0.145 0.000 2.964 219 T HA 0.171 4.521 4.350 -0.001 0.000 0.249 219 T C 0.600 175.343 174.700 0.072 0.000 1.000 219 T CA -0.210 61.943 62.100 0.088 0.000 0.992 219 T CB 0.515 69.427 68.868 0.074 0.000 1.087 219 T HN 0.447 nan 8.240 nan 0.000 0.489 220 S N 0.246 116.009 115.700 0.105 0.000 2.541 220 S HA 0.678 5.147 4.470 -0.001 0.000 0.271 220 S C -1.850 172.821 174.600 0.118 0.000 1.133 220 S CA -0.858 57.390 58.200 0.080 0.000 0.876 220 S CB 1.098 64.330 63.200 0.054 0.000 1.105 220 S HN 0.270 nan 8.310 nan 0.000 0.470 221 I N 3.584 124.200 120.570 0.078 0.000 2.339 221 I HA 0.384 4.554 4.170 -0.001 0.000 0.290 221 I C 0.024 176.180 176.117 0.065 0.000 0.994 221 I CA -0.710 60.644 61.300 0.091 0.000 1.191 221 I CB 1.213 39.242 38.000 0.047 0.000 1.343 221 I HN 0.323 nan 8.210 nan 0.000 0.458 222 V N 6.593 126.551 119.914 0.073 0.000 2.637 222 V HA 0.104 4.223 4.120 -0.001 0.000 0.296 222 V C 1.027 177.141 176.094 0.033 0.000 1.046 222 V CA -0.686 61.635 62.300 0.035 0.000 1.066 222 V CB 0.579 32.410 31.823 0.013 0.000 0.968 222 V HN 0.596 nan 8.190 nan 0.000 0.483 223 K N 3.124 123.536 120.400 0.020 0.000 2.489 223 K HA -0.013 4.306 4.320 -0.001 0.000 0.278 223 K C 0.441 177.055 176.600 0.023 0.000 1.000 223 K CA 0.376 56.674 56.287 0.018 0.000 1.012 223 K CB 0.100 32.606 32.500 0.011 0.000 0.903 223 K HN 0.826 nan 8.250 nan 0.000 0.485 224 D N 0.529 120.944 120.400 0.024 0.000 2.811 224 D HA -0.171 4.469 4.640 -0.001 0.000 0.231 224 D C 0.137 176.459 176.300 0.036 0.000 1.157 224 D CA 1.276 55.291 54.000 0.026 0.000 0.716 224 D CB -1.155 39.657 40.800 0.020 0.000 1.077 224 D HN 0.614 nan 8.370 nan 0.000 0.428 225 S N -2.217 113.511 115.700 0.047 0.000 2.738 225 S HA 0.510 4.979 4.470 -0.001 0.000 0.284 225 S C 1.415 176.058 174.600 0.073 0.000 1.146 225 S CA 0.089 58.327 58.200 0.064 0.000 0.997 225 S CB 2.254 65.499 63.200 0.076 0.000 1.081 225 S HN -0.008 nan 8.310 nan 0.000 0.553 226 S N 0.422 116.178 115.700 0.094 0.000 2.368 226 S HA -0.096 4.374 4.470 -0.001 0.000 0.225 226 S C 2.081 176.744 174.600 0.105 0.000 1.030 226 S CA 1.376 59.640 58.200 0.107 0.000 0.999 226 S CB -1.319 61.966 63.200 0.141 0.000 0.844 226 S HN 0.945 nan 8.310 nan 0.000 0.459 227 A N 1.450 124.347 122.820 0.130 0.000 1.908 227 A HA 0.092 4.412 4.320 -0.001 0.000 0.218 227 A C 2.477 180.100 177.584 0.066 0.000 1.181 227 A CA 2.055 54.166 52.037 0.123 0.000 0.627 227 A CB -1.459 17.674 19.000 0.221 0.000 0.818 227 A HN 0.766 nan 8.150 nan 0.000 0.445 228 A N -0.306 122.552 122.820 0.064 0.000 1.877 228 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 228 A C 2.239 179.839 177.584 0.027 0.000 1.186 228 A CA 1.584 53.643 52.037 0.037 0.000 0.620 228 A CB -0.525 18.497 19.000 0.035 0.000 0.822 228 A HN 0.545 nan 8.150 nan 0.000 0.443 229 R N -0.360 120.162 120.500 0.036 0.000 2.127 229 R HA -0.076 4.264 4.340 -0.001 0.000 0.238 229 R C 1.212 177.527 176.300 0.026 0.000 1.134 229 R CA 1.348 57.466 56.100 0.030 0.000 0.975 229 R CB -0.291 30.030 30.300 0.035 0.000 0.865 229 R HN 0.530 nan 8.270 nan 0.000 0.447 230 N N -0.281 118.437 118.700 0.031 0.000 2.398 230 N HA -0.009 4.731 4.740 -0.001 0.000 0.188 230 N C 0.581 176.090 175.510 -0.003 0.000 1.122 230 N CA 0.850 53.913 53.050 0.023 0.000 0.866 230 N CB 1.006 39.515 38.487 0.036 0.000 0.970 230 N HN 0.344 nan 8.380 nan 0.000 0.462 231 G N 1.739 110.533 108.800 -0.010 0.000 2.221 231 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.265 231 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.265 231 G C -0.025 174.831 174.900 -0.073 0.000 1.041 231 G CA -0.054 45.026 45.100 -0.033 0.000 0.807 231 G HN 0.301 nan 8.290 nan 0.000 0.502 232 L N 0.011 121.188 121.223 -0.078 0.000 2.525 232 L HA 0.497 4.836 4.340 -0.001 0.000 0.278 232 L C 0.701 177.457 176.870 -0.189 0.000 1.218 232 L CA 0.352 55.102 54.840 -0.150 0.000 0.878 232 L CB 0.409 42.377 42.059 -0.150 0.000 1.127 232 L HN 0.244 nan 8.230 nan 0.000 0.492 233 L N 4.013 125.040 121.223 -0.327 0.000 2.331 233 L HA 0.534 4.874 4.340 -0.001 0.000 0.275 233 L C 0.681 177.373 176.870 -0.296 0.000 1.022 233 L CA -0.824 53.799 54.840 -0.361 0.000 0.812 233 L CB 1.690 43.378 42.059 -0.618 0.000 1.257 233 L HN 0.758 nan 8.230 nan 0.000 0.435 234 T N -2.225 112.257 114.554 -0.120 0.000 2.771 234 T HA 0.235 4.584 4.350 -0.001 0.000 0.290 234 T C 0.300 175.070 174.700 0.118 0.000 1.005 234 T CA -0.464 61.630 62.100 -0.010 0.000 0.944 234 T CB 0.828 69.701 68.868 0.008 0.000 1.147 234 T HN 0.579 nan 8.240 nan 0.000 0.534 235 E N -0.774 119.483 120.200 0.096 0.000 2.586 235 E HA -0.172 4.178 4.350 -0.001 0.000 0.259 235 E C -0.928 175.740 176.600 0.113 0.000 1.107 235 E CA 0.966 57.410 56.400 0.074 0.000 0.754 235 E CB -2.376 27.334 29.700 0.016 0.000 1.335 235 E HN 0.784 nan 8.360 nan 0.000 0.411 236 H N -0.301 118.734 119.070 -0.058 0.000 2.529 236 H HA 0.442 4.997 4.556 -0.001 0.000 0.348 236 H C 0.186 175.495 175.328 -0.032 0.000 1.079 236 H CA -0.891 55.126 56.048 -0.052 0.000 1.198 236 H CB 0.953 30.670 29.762 -0.075 0.000 1.521 236 H HN -0.049 nan 8.280 nan 0.000 0.514 237 N N 2.536 121.271 118.700 0.058 0.000 2.530 237 N HA 0.165 4.905 4.740 -0.001 0.000 0.273 237 N C -0.129 175.406 175.510 0.041 0.000 1.173 237 N CA -0.162 52.921 53.050 0.056 0.000 0.967 237 N CB 1.186 39.737 38.487 0.107 0.000 1.109 237 N HN 0.484 nan 8.380 nan 0.000 0.453 238 I N 1.412 121.969 120.570 -0.022 0.000 2.396 238 I HA 0.080 4.250 4.170 -0.001 0.000 0.289 238 I C 0.962 177.066 176.117 -0.023 0.000 1.056 238 I CA -0.463 60.803 61.300 -0.056 0.000 1.365 238 I CB 0.592 38.504 38.000 -0.146 0.000 1.407 238 I HN 0.506 nan 8.210 nan 0.000 0.509 239 C N 4.016 123.327 119.300 0.019 0.000 2.469 239 C HA 0.203 4.663 4.460 -0.001 0.000 0.309 239 C C 0.798 175.802 174.990 0.024 0.000 1.385 239 C CA 0.115 59.166 59.018 0.054 0.000 1.890 239 C CB -0.504 27.304 27.740 0.114 0.000 2.245 239 C HN 0.730 nan 8.230 nan 0.000 0.530 240 E N -0.424 119.783 120.200 0.012 0.000 2.366 240 E HA 0.614 4.964 4.350 -0.001 0.000 0.278 240 E C -1.540 175.057 176.600 -0.006 0.000 0.923 240 E CA -0.244 56.160 56.400 0.006 0.000 0.761 240 E CB 2.050 31.761 29.700 0.019 0.000 1.231 240 E HN 0.208 nan 8.360 nan 0.000 0.443 241 I N 2.339 122.905 120.570 -0.007 0.000 2.468 241 I HA 0.252 4.421 4.170 -0.001 0.000 0.285 241 I C -0.528 175.589 176.117 -0.001 0.000 1.039 241 I CA -0.850 60.448 61.300 -0.004 0.000 1.074 241 I CB 1.482 39.478 38.000 -0.007 0.000 1.228 241 I HN 0.470 nan 8.210 nan 0.000 0.436 242 N N 4.993 123.692 118.700 -0.001 0.000 2.708 242 N HA -0.213 4.526 4.740 -0.001 0.000 0.251 242 N C 0.961 176.472 175.510 0.001 0.000 1.017 242 N CA 1.487 54.535 53.050 -0.002 0.000 0.742 242 N CB -0.850 37.634 38.487 -0.004 0.000 0.943 242 N HN 1.185 nan 8.380 nan 0.000 0.539 243 G N -1.280 107.522 108.800 0.004 0.000 2.179 243 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.260 243 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.260 243 G C -0.174 174.731 174.900 0.009 0.000 0.977 243 G CA 0.485 45.590 45.100 0.008 0.000 0.641 243 G HN 0.563 nan 8.290 nan 0.000 0.533 244 Q N 0.284 120.088 119.800 0.006 0.000 2.340 244 Q HA 0.411 4.751 4.340 -0.001 0.000 0.259 244 Q C 0.038 176.041 176.000 0.005 0.000 0.964 244 Q CA -0.691 55.115 55.803 0.006 0.000 0.900 244 Q CB 1.126 29.866 28.738 0.003 0.000 1.228 244 Q HN 0.363 nan 8.270 nan 0.000 0.449 245 N N 1.332 120.038 118.700 0.010 0.000 2.483 245 N HA 0.008 4.747 4.740 -0.001 0.000 0.264 245 N C 0.304 175.813 175.510 -0.001 0.000 1.197 245 N CA 0.027 53.084 53.050 0.012 0.000 0.927 245 N CB 0.917 39.417 38.487 0.022 0.000 1.065 245 N HN 0.446 nan 8.380 nan 0.000 0.461 246 V N 1.556 121.462 119.914 -0.014 0.000 3.477 246 V HA 0.382 4.501 4.120 -0.001 0.000 0.297 246 V C 0.619 176.684 176.094 -0.048 0.000 1.433 246 V CA -0.437 61.845 62.300 -0.030 0.000 1.052 246 V CB -0.346 31.446 31.823 -0.052 0.000 0.895 246 V HN 0.490 nan 8.190 nan 0.000 0.438 247 I N 3.328 123.867 120.570 -0.053 0.000 2.662 247 I HA 0.384 4.553 4.170 -0.001 0.000 0.285 247 I C 1.600 177.672 176.117 -0.075 0.000 1.161 247 I CA 1.894 63.130 61.300 -0.107 0.000 1.415 247 I CB -0.238 37.697 38.000 -0.107 0.000 1.385 247 I HN 0.593 nan 8.210 nan 0.000 0.552 248 G N 5.578 114.324 108.800 -0.090 0.000 2.176 248 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.253 248 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.253 248 G C 0.185 175.071 174.900 -0.023 0.000 0.979 248 G CA -0.310 44.760 45.100 -0.051 0.000 0.641 248 G HN 0.476 nan 8.290 nan 0.000 0.530 249 L N 0.382 121.595 121.223 -0.018 0.000 2.379 249 L HA 0.470 4.810 4.340 -0.001 0.000 0.269 249 L C 0.961 177.845 176.870 0.023 0.000 1.084 249 L CA -0.931 53.912 54.840 0.005 0.000 0.802 249 L CB 0.898 42.961 42.059 0.007 0.000 1.175 249 L HN -0.033 nan 8.230 nan 0.000 0.448 250 K N 1.002 121.423 120.400 0.035 0.000 2.295 250 K HA 0.028 4.348 4.320 -0.001 0.000 0.270 250 K C 0.184 176.842 176.600 0.097 0.000 1.011 250 K CA -0.589 55.729 56.287 0.052 0.000 0.953 250 K CB 0.887 33.410 32.500 0.038 0.000 0.956 250 K HN 0.484 nan 8.250 nan 0.000 0.477 251 D N 1.126 121.609 120.400 0.138 0.000 2.172 251 D HA -0.168 4.472 4.640 -0.001 0.000 0.196 251 D C 1.636 178.064 176.300 0.214 0.000 0.999 251 D CA 1.705 55.862 54.000 0.263 0.000 0.856 251 D CB -0.016 40.880 40.800 0.160 0.000 0.934 251 D HN 0.508 nan 8.370 nan 0.000 0.453 252 S N 0.561 116.324 115.700 0.105 0.000 2.368 252 S HA -0.201 4.268 4.470 -0.001 0.000 0.225 252 S C 1.885 176.538 174.600 0.088 0.000 1.030 252 S CA 0.840 59.087 58.200 0.078 0.000 0.999 252 S CB -0.459 62.765 63.200 0.039 0.000 0.844 252 S HN 0.417 nan 8.310 nan 0.000 0.459 253 Q N 0.888 120.735 119.800 0.078 0.000 2.119 253 Q HA 0.088 4.427 4.340 -0.001 0.000 0.201 253 Q C 2.191 178.231 176.000 0.068 0.000 0.972 253 Q CA 1.140 56.978 55.803 0.059 0.000 0.847 253 Q CB -0.523 28.239 28.738 0.040 0.000 0.903 253 Q HN 0.544 nan 8.270 nan 0.000 0.433 254 I N 1.119 121.748 120.570 0.097 0.000 2.142 254 I HA -0.265 3.904 4.170 -0.001 0.000 0.240 254 I C 2.518 178.711 176.117 0.126 0.000 1.078 254 I CA 0.995 62.333 61.300 0.064 0.000 1.343 254 I CB -0.501 37.498 38.000 -0.002 0.000 1.046 254 I HN 0.164 nan 8.210 nan 0.000 0.405 255 A N 0.381 123.376 122.820 0.291 0.000 1.940 255 A HA -0.264 4.056 4.320 -0.001 0.000 0.219 255 A C 1.996 179.648 177.584 0.113 0.000 1.176 255 A CA 2.138 54.323 52.037 0.246 0.000 0.631 255 A CB -0.635 18.485 19.000 0.201 0.000 0.814 255 A HN 0.402 nan 8.150 nan 0.000 0.446 256 D N -0.263 120.187 120.400 0.083 0.000 2.144 256 D HA -0.077 4.563 4.640 -0.001 0.000 0.200 256 D C 1.895 178.216 176.300 0.035 0.000 0.978 256 D CA 1.070 55.099 54.000 0.048 0.000 0.833 256 D CB -0.206 40.617 40.800 0.038 0.000 0.961 256 D HN 0.534 nan 8.370 nan 0.000 0.470 257 I N 0.705 121.296 120.570 0.034 0.000 2.226 257 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 257 I C 2.407 178.535 176.117 0.018 0.000 1.100 257 I CA 0.668 61.980 61.300 0.019 0.000 1.374 257 I CB -0.067 37.939 38.000 0.010 0.000 1.057 257 I HN -0.040 nan 8.210 nan 0.000 0.413 258 L N -0.599 120.640 121.223 0.026 0.000 2.056 258 L HA -0.189 4.151 4.340 -0.001 0.000 0.207 258 L C 2.706 179.586 176.870 0.017 0.000 1.078 258 L CA 1.058 55.911 54.840 0.023 0.000 0.749 258 L CB -0.530 41.546 42.059 0.028 0.000 0.901 258 L HN 0.157 nan 8.230 nan 0.000 0.433 259 S N -0.492 115.223 115.700 0.024 0.000 2.353 259 S HA -0.197 4.272 4.470 -0.001 0.000 0.222 259 S C 2.003 176.603 174.600 0.001 0.000 1.035 259 S CA 2.100 60.307 58.200 0.011 0.000 1.025 259 S CB -0.275 62.936 63.200 0.018 0.000 0.902 259 S HN 0.630 nan 8.310 nan 0.000 0.440 260 T N -0.382 114.175 114.554 0.005 0.000 3.072 260 T HA 0.112 4.462 4.350 -0.001 0.000 0.266 260 T C 1.005 175.704 174.700 -0.001 0.000 1.127 260 T CA 0.533 62.633 62.100 0.001 0.000 1.107 260 T CB -0.383 68.488 68.868 0.004 0.000 0.910 260 T HN 0.251 nan 8.240 nan 0.000 0.513 261 S N 1.104 116.804 115.700 -0.000 0.000 2.558 261 S HA 0.444 4.914 4.470 -0.001 0.000 0.288 261 S C 1.171 175.767 174.600 -0.007 0.000 1.318 261 S CA -0.344 57.854 58.200 -0.003 0.000 1.056 261 S CB -0.107 63.092 63.200 -0.002 0.000 0.853 261 S HN 0.647 nan 8.310 nan 0.000 0.505 262 G N 3.365 112.160 108.800 -0.008 0.000 2.661 262 G HA2 0.096 4.056 3.960 -0.001 0.000 0.272 262 G HA3 0.096 4.056 3.960 -0.001 0.000 0.272 262 G C 1.066 175.960 174.900 -0.011 0.000 1.296 262 G CA 0.155 45.251 45.100 -0.007 0.000 0.998 262 G HN 0.798 nan 8.290 nan 0.000 0.553 263 T N -0.576 113.978 114.554 -0.001 0.000 2.720 263 T HA -0.111 4.239 4.350 -0.001 0.000 0.268 263 T C 1.340 176.013 174.700 -0.046 0.000 1.037 263 T CA 0.921 63.028 62.100 0.011 0.000 1.144 263 T CB -0.138 68.766 68.868 0.059 0.000 0.864 263 T HN 0.159 nan 8.240 nan 0.000 0.444 264 V N 2.744 122.601 119.914 -0.095 0.000 2.470 264 V HA 0.247 4.367 4.120 -0.001 0.000 0.276 264 V C -0.154 175.856 176.094 -0.140 0.000 1.040 264 V CA -0.286 61.871 62.300 -0.239 0.000 1.008 264 V CB 1.041 32.750 31.823 -0.191 0.000 0.990 264 V HN 0.081 nan 8.190 nan 0.000 0.477 265 V N 4.676 124.503 119.914 -0.144 0.000 2.376 265 V HA 0.371 4.490 4.120 -0.001 0.000 0.287 265 V C 0.135 176.203 176.094 -0.044 0.000 1.015 265 V CA -0.309 61.960 62.300 -0.052 0.000 0.834 265 V CB 1.987 33.813 31.823 0.005 0.000 1.001 265 V HN 0.920 nan 8.190 nan 0.000 0.428 266 T N 7.000 121.535 114.554 -0.030 0.000 2.758 266 T HA 0.670 5.019 4.350 -0.001 0.000 0.285 266 T C -0.213 174.485 174.700 -0.004 0.000 0.981 266 T CA -0.132 61.955 62.100 -0.021 0.000 0.965 266 T CB 0.787 69.642 68.868 -0.021 0.000 0.927 266 T HN 0.644 nan 8.240 nan 0.000 0.448 267 I N 0.850 121.417 120.570 -0.005 0.000 2.646 267 I HA 0.809 4.979 4.170 -0.001 0.000 0.299 267 I C 0.010 176.122 176.117 -0.009 0.000 1.036 267 I CA -0.948 60.346 61.300 -0.011 0.000 1.074 267 I CB 2.357 40.339 38.000 -0.030 0.000 1.258 267 I HN 0.537 nan 8.210 nan 0.000 0.430 268 T N 4.616 119.171 114.554 0.002 0.000 2.824 268 T HA 0.770 5.119 4.350 -0.001 0.000 0.280 268 T C -0.267 174.451 174.700 0.031 0.000 0.995 268 T CA -0.603 61.511 62.100 0.024 0.000 1.009 268 T CB 1.431 70.323 68.868 0.039 0.000 0.955 268 T HN 0.760 nan 8.240 nan 0.000 0.452 269 I N -0.293 120.313 120.570 0.059 0.000 2.934 269 I HA 0.799 4.968 4.170 -0.001 0.000 0.306 269 I C -1.221 174.985 176.117 0.149 0.000 1.110 269 I CA -1.831 59.525 61.300 0.093 0.000 1.019 269 I CB 2.534 40.586 38.000 0.088 0.000 1.227 269 I HN 0.603 nan 8.210 nan 0.000 0.434 270 M N 3.370 123.047 119.600 0.129 0.000 2.484 270 M HA 0.504 4.983 4.480 -0.001 0.000 0.289 270 M C -2.759 173.390 176.300 -0.252 0.000 1.206 270 M CA -1.684 53.645 55.300 0.048 0.000 0.892 270 M CB 3.133 35.783 32.600 0.082 0.000 1.712 270 M HN 0.374 nan 8.290 nan 0.000 0.462 271 P HA 0.033 nan 4.420 nan 0.000 0.266 271 P C -0.233 176.804 177.300 -0.437 0.000 1.195 271 P CA 0.198 62.752 63.100 -0.911 0.000 0.768 271 P CB 0.519 31.799 31.700 -0.700 0.000 0.838 272 A N 3.195 125.794 122.820 -0.369 0.000 2.066 272 A HA -0.043 4.277 4.320 -0.001 0.000 0.218 272 A C 0.808 178.332 177.584 -0.100 0.000 1.157 272 A CA 0.314 52.262 52.037 -0.149 0.000 0.670 272 A CB -1.163 17.777 19.000 -0.099 0.000 0.804 272 A HN 0.449 nan 8.150 nan 0.000 0.453 273 F N 0.000 119.770 119.950 -0.300 0.000 2.286 273 F HA 0.000 4.527 4.527 0.000 0.000 0.279 273 F CA 0.000 57.788 58.000 -0.353 0.000 1.383 273 F CB 0.000 38.620 39.000 -0.634 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574