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 2f6q_1_A DATA FIRST_RESID -6 DATA SEQUENCE NLYFQSXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXGFETLV VTSEDGITKI XFNRPKKKNA INTEXYHEIX DATA SEQUENCE RALKAASKDD SIITVLTGNG DYYSSGNDLX XXXDIPPGGV EEKAKNNAVL DATA SEQUENCE LREFVGCFID FPKPLIAVVN GPAVGISVTL LGLFDAVYAS DRATFHTPFS DATA SEQUENCE HLGQSPEGCS SYTFPKIXSP AKATEXLIFG KKLTAGEACA QGLVTEVFPD DATA SEQUENCE STFQKEVWTR LKAFAKLPPN ALRISKEVIR KREREKLHAV NAEECNVLQG DATA SEQUENCE RWLSDECTN 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 -6 N HA 0.000 nan 4.740 nan 0.000 0.220 -6 N C 0.000 175.545 175.510 0.059 0.000 1.280 -6 N CA 0.000 nan 53.050 nan 0.000 0.885 -6 N CB 0.000 nan 38.487 nan 0.000 1.341 -5 L N -0.931 120.361 121.223 0.116 0.000 2.607 -5 L HA 0.715 5.056 4.340 0.000 0.000 0.228 -5 L C 0.665 177.711 176.870 0.294 0.000 1.123 -5 L CA 1.315 56.260 54.840 0.174 0.000 0.890 -5 L CB -1.952 40.214 42.059 0.178 0.000 1.103 -5 L HN 1.655 nan 8.230 nan 0.000 0.468 -4 Y N -5.079 115.271 120.300 0.084 0.000 2.656 -4 Y HA 0.705 5.255 4.550 0.000 0.000 0.334 -4 Y C -1.523 174.474 175.900 0.162 0.000 1.179 -4 Y CA -3.404 54.756 58.100 0.100 0.000 1.050 -4 Y CB 0.994 39.496 38.460 0.069 0.000 1.308 -4 Y HN 0.008 nan 8.280 nan 0.000 0.456 -3 F N 4.138 124.105 119.950 0.030 0.000 2.434 -3 F HA 0.452 4.979 4.527 0.000 0.000 0.355 -3 F C 0.520 176.353 175.800 0.056 0.000 1.115 -3 F CA -0.327 57.637 58.000 -0.060 0.000 1.010 -3 F CB 1.058 40.045 39.000 -0.021 0.000 1.234 -3 F HN 0.896 nan 8.300 nan 0.000 0.439 -2 Q N 1.408 120.914 119.800 -0.490 0.000 2.905 -2 Q HA -0.263 4.077 4.340 0.000 0.000 0.188 -2 Q C 0.064 176.138 176.000 0.124 0.000 2.676 -2 Q CA 1.855 57.490 55.803 -0.280 0.000 0.553 -2 Q CB -1.310 27.188 28.738 -0.400 0.000 0.513 -2 Q HN 0.730 nan 8.270 nan 0.000 0.638 109 F N -0.338 119.612 119.950 -0.000 0.000 2.629 109 F HA 0.504 5.031 4.527 0.000 0.000 0.316 109 F C 1.308 177.117 175.800 0.015 0.000 1.081 109 F CA -0.880 57.125 58.000 0.008 0.000 0.954 109 F CB 2.436 41.439 39.000 0.005 0.000 1.337 109 F HN 0.529 nan 8.300 nan 0.000 0.474 110 E N -0.453 119.887 120.200 0.233 0.000 2.170 110 E HA -0.050 4.300 4.350 0.000 0.000 0.191 110 E C 1.144 177.815 176.600 0.117 0.000 0.981 110 E CA 1.569 58.048 56.400 0.133 0.000 0.830 110 E CB 0.132 29.891 29.700 0.098 0.000 0.775 110 E HN 0.698 nan 8.360 nan 0.000 0.470 111 T N -2.106 112.529 114.554 0.134 0.000 3.043 111 T HA 0.345 4.695 4.350 0.000 0.000 0.272 111 T C 0.379 175.124 174.700 0.075 0.000 0.990 111 T CA -0.253 61.896 62.100 0.083 0.000 0.897 111 T CB 0.136 69.037 68.868 0.055 0.000 1.111 111 T HN -0.141 nan 8.240 nan 0.000 0.529 112 L N 1.077 122.351 121.223 0.084 0.000 2.409 112 L HA 0.729 5.069 4.340 0.000 0.000 0.262 112 L C -1.059 175.864 176.870 0.088 0.000 0.992 112 L CA -1.522 53.326 54.840 0.013 0.000 0.817 112 L CB 2.780 44.704 42.059 -0.226 0.000 1.350 112 L HN -0.135 nan 8.230 nan 0.000 0.411 113 V N 2.836 122.776 119.914 0.045 0.000 2.370 113 V HA 0.427 4.547 4.120 0.000 0.000 0.283 113 V C -0.285 175.831 176.094 0.036 0.000 1.023 113 V CA -0.523 61.816 62.300 0.065 0.000 0.857 113 V CB 1.944 33.792 31.823 0.043 0.000 0.985 113 V HN 0.414 nan 8.190 nan 0.000 0.443 114 V N 4.917 124.881 119.914 0.082 0.000 2.409 114 V HA 0.635 4.755 4.120 0.000 0.000 0.290 114 V C 0.111 176.224 176.094 0.032 0.000 1.017 114 V CA -0.304 62.016 62.300 0.034 0.000 0.841 114 V CB 1.960 33.819 31.823 0.061 0.000 1.003 114 V HN 1.032 nan 8.190 nan 0.000 0.426 115 T N 0.826 115.410 114.554 0.052 0.000 2.901 115 T HA 0.764 5.114 4.350 0.000 0.000 0.293 115 T C -0.561 174.229 174.700 0.149 0.000 1.084 115 T CA -0.894 61.262 62.100 0.092 0.000 1.008 115 T CB 2.134 71.022 68.868 0.033 0.000 1.170 115 T HN 0.468 nan 8.240 nan 0.000 0.509 116 S N 0.604 116.397 115.700 0.156 0.000 2.776 116 S HA 0.535 5.005 4.470 0.000 0.000 0.284 116 S C -1.497 173.110 174.600 0.012 0.000 1.160 116 S CA -0.620 57.659 58.200 0.131 0.000 1.051 116 S CB 0.354 63.682 63.200 0.214 0.000 1.037 116 S HN 0.799 nan 8.310 nan 0.000 0.485 117 E N 2.069 122.280 120.200 0.020 0.000 2.390 117 E HA 0.378 4.728 4.350 0.000 0.000 0.277 117 E C -1.335 175.280 176.600 0.024 0.000 0.939 117 E CA -1.081 55.310 56.400 -0.015 0.000 0.769 117 E CB 0.986 30.661 29.700 -0.042 0.000 1.251 117 E HN 0.355 nan 8.360 nan 0.000 0.450 118 D N 0.628 121.035 120.400 0.011 0.000 2.751 118 D HA -0.191 4.449 4.640 0.000 0.000 0.233 118 D C 0.817 177.153 176.300 0.060 0.000 1.149 118 D CA 1.973 55.992 54.000 0.032 0.000 0.682 118 D CB -1.338 39.486 40.800 0.040 0.000 1.068 118 D HN 0.991 nan 8.370 nan 0.000 0.429 119 G N -0.996 107.835 108.800 0.052 0.000 2.148 119 G HA2 -0.313 3.647 3.960 0.000 0.000 0.254 119 G HA3 -0.313 3.647 3.960 0.000 0.000 0.254 119 G C 0.317 175.279 174.900 0.103 0.000 0.981 119 G CA 0.343 45.484 45.100 0.067 0.000 0.670 119 G HN 0.559 nan 8.290 nan 0.000 0.528 120 I N 1.106 121.754 120.570 0.130 0.000 2.447 120 I HA 0.344 4.514 4.170 0.000 0.000 0.287 120 I C -0.091 176.137 176.117 0.185 0.000 1.023 120 I CA -0.721 60.688 61.300 0.182 0.000 1.083 120 I CB 2.190 40.352 38.000 0.271 0.000 1.245 120 I HN -0.036 nan 8.210 nan 0.000 0.434 121 T N 5.828 120.496 114.554 0.189 0.000 2.743 121 T HA 0.220 4.570 4.350 0.000 0.000 0.293 121 T C -0.171 174.636 174.700 0.178 0.000 0.945 121 T CA -0.421 61.793 62.100 0.191 0.000 1.030 121 T CB 0.762 69.757 68.868 0.213 0.000 0.912 121 T HN 0.452 nan 8.240 nan 0.000 0.483 122 K N 5.065 125.564 120.400 0.165 0.000 2.265 122 K HA 0.574 4.894 4.320 0.000 0.000 0.267 122 K C -0.770 175.867 176.600 0.061 0.000 0.994 122 K CA -0.559 55.830 56.287 0.171 0.000 0.860 122 K CB 0.600 33.233 32.500 0.222 0.000 1.099 122 K HN 0.528 nan 8.250 nan 0.000 0.448 126 N N 1.693 120.489 118.700 0.160 0.000 2.679 126 N HA 0.329 5.069 4.740 0.000 0.000 0.302 126 N C -1.029 174.520 175.510 0.064 0.000 1.941 126 N CA -0.344 52.764 53.050 0.097 0.000 0.875 126 N CB 0.423 38.955 38.487 0.075 0.000 1.278 126 N HN 0.618 nan 8.380 nan 0.000 0.490 127 R N 0.850 121.377 120.500 0.045 0.000 2.886 127 R HA 0.277 4.617 4.340 0.000 0.000 0.306 127 R C -1.773 174.519 176.300 -0.013 0.000 1.300 127 R CA -1.312 54.790 56.100 0.003 0.000 1.441 127 R CB 1.085 31.366 30.300 -0.031 0.000 1.328 127 R HN 0.236 nan 8.270 nan 0.000 0.629 128 P HA -0.185 nan 4.420 nan 0.000 0.218 128 P C 0.887 178.171 177.300 -0.026 0.000 1.149 128 P CA 1.124 64.231 63.100 0.012 0.000 0.817 128 P CB 0.286 32.010 31.700 0.040 0.000 0.785 129 K N -0.297 120.087 120.400 -0.027 0.000 2.362 129 K HA -0.014 4.306 4.320 0.000 0.000 0.200 129 K C 1.848 178.402 176.600 -0.076 0.000 1.046 129 K CA 0.844 57.106 56.287 -0.041 0.000 0.952 129 K CB -0.861 31.624 32.500 -0.026 0.000 0.753 129 K HN 0.236 nan 8.250 nan 0.000 0.466 130 K N 0.023 120.367 120.400 -0.092 0.000 2.514 130 K HA 0.222 4.542 4.320 0.000 0.000 0.207 130 K C -0.178 176.300 176.600 -0.204 0.000 1.035 130 K CA -0.176 56.034 56.287 -0.128 0.000 1.113 130 K CB -0.101 32.339 32.500 -0.100 0.000 0.846 130 K HN 0.537 nan 8.250 nan 0.000 0.491 131 K N 1.063 121.312 120.400 -0.251 0.000 3.069 131 K HA -0.232 4.088 4.320 0.000 0.000 0.267 131 K C -0.492 175.960 176.600 -0.245 0.000 1.082 131 K CA 0.652 56.689 56.287 -0.416 0.000 0.782 131 K CB -1.696 30.298 32.500 -0.843 0.000 1.230 131 K HN 0.367 nan 8.250 nan 0.000 0.488 132 N N -2.375 116.235 118.700 -0.149 0.000 2.708 132 N HA -0.221 4.519 4.740 0.000 0.000 0.249 132 N C 0.092 175.431 175.510 -0.284 0.000 1.097 132 N CA 1.327 54.278 53.050 -0.164 0.000 0.710 132 N CB -1.338 37.075 38.487 -0.124 0.000 1.032 132 N HN 0.663 nan 8.380 nan 0.000 0.551 133 A N 0.238 122.919 122.820 -0.233 0.000 2.520 133 A HA 0.333 4.653 4.320 0.000 0.000 0.235 133 A C 0.864 178.289 177.584 -0.266 0.000 1.065 133 A CA 0.195 52.092 52.037 -0.233 0.000 0.764 133 A CB 0.253 19.150 19.000 -0.172 0.000 1.002 133 A HN 0.340 nan 8.150 nan 0.000 0.502 134 I N 3.254 123.631 120.570 -0.322 0.000 2.307 134 I HA 0.196 4.366 4.170 0.000 0.000 0.289 134 I C -0.017 175.889 176.117 -0.351 0.000 1.021 134 I CA -0.694 60.325 61.300 -0.467 0.000 1.224 134 I CB 0.534 38.071 38.000 -0.772 0.000 1.376 134 I HN 0.820 nan 8.210 nan 0.000 0.470 135 N N 3.337 121.903 118.700 -0.224 0.000 2.530 135 N HA 0.288 5.028 4.740 0.000 0.000 0.283 135 N C 0.669 176.230 175.510 0.085 0.000 1.238 135 N CA -0.733 52.290 53.050 -0.045 0.000 0.971 135 N CB 0.288 38.758 38.487 -0.028 0.000 1.195 135 N HN 0.356 nan 8.380 nan 0.000 0.583 136 T N -0.722 113.944 114.554 0.187 0.000 2.653 136 T HA -0.222 4.128 4.350 0.000 0.000 0.268 136 T C 0.749 175.646 174.700 0.328 0.000 1.035 136 T CA 1.580 63.860 62.100 0.301 0.000 1.154 136 T CB -0.476 68.491 68.868 0.165 0.000 0.862 136 T HN 0.703 nan 8.240 nan 0.000 0.441 140 H N 0.809 120.030 119.070 0.251 0.000 2.389 140 H HA -0.034 4.523 4.556 0.000 0.000 0.299 140 H C 1.622 177.055 175.328 0.175 0.000 1.081 140 H CA 1.982 58.155 56.048 0.208 0.000 1.345 140 H CB 0.163 30.020 29.762 0.159 0.000 1.393 140 H HN 0.399 nan 8.280 nan 0.000 0.520 141 E N 0.356 120.704 120.200 0.248 0.000 2.106 141 E HA -0.065 4.286 4.350 0.000 0.000 0.192 141 E C 0.706 177.215 176.600 -0.152 0.000 0.984 141 E CA 0.267 56.713 56.400 0.077 0.000 0.806 141 E CB 0.133 29.857 29.700 0.040 0.000 0.750 141 E HN 0.371 nan 8.360 nan 0.000 0.458 145 A N 1.809 124.628 122.820 -0.001 0.000 1.902 145 A HA -0.032 4.289 4.320 0.000 0.000 0.217 145 A C 2.057 179.618 177.584 -0.039 0.000 1.181 145 A CA 1.212 53.203 52.037 -0.077 0.000 0.623 145 A CB -0.492 18.285 19.000 -0.371 0.000 0.818 145 A HN 0.135 nan 8.150 nan 0.000 0.443 146 L N -0.500 120.664 121.223 -0.097 0.000 2.017 146 L HA -0.206 4.134 4.340 0.000 0.000 0.208 146 L C 2.832 179.785 176.870 0.139 0.000 1.073 146 L CA 1.866 56.658 54.840 -0.079 0.000 0.745 146 L CB -0.571 41.297 42.059 -0.317 0.000 0.894 146 L HN 0.458 nan 8.230 nan 0.000 0.432 147 K N 0.282 120.736 120.400 0.091 0.000 2.020 147 K HA -0.226 4.094 4.320 0.000 0.000 0.212 147 K C 2.134 178.814 176.600 0.134 0.000 1.050 147 K CA 1.391 57.744 56.287 0.109 0.000 0.929 147 K CB -0.768 31.789 32.500 0.096 0.000 0.714 147 K HN 0.467 nan 8.250 nan 0.000 0.443 148 A N 0.462 123.371 122.820 0.148 0.000 1.908 148 A HA 0.022 4.342 4.320 0.000 0.000 0.218 148 A C 2.560 180.288 177.584 0.240 0.000 1.181 148 A CA 2.349 54.502 52.037 0.194 0.000 0.627 148 A CB -1.211 17.883 19.000 0.157 0.000 0.818 148 A HN 0.783 nan 8.150 nan 0.000 0.445 149 A N 0.137 123.093 122.820 0.227 0.000 2.015 149 A HA -0.030 4.290 4.320 0.000 0.000 0.219 149 A C 2.431 180.155 177.584 0.233 0.000 1.163 149 A CA 2.049 54.256 52.037 0.284 0.000 0.646 149 A CB -0.862 18.325 19.000 0.312 0.000 0.806 149 A HN 1.036 nan 8.150 nan 0.000 0.448 150 S N -0.296 115.507 115.700 0.172 0.000 2.447 150 S HA -0.092 4.378 4.470 0.000 0.000 0.233 150 S C 1.518 176.088 174.600 -0.049 0.000 1.006 150 S CA 1.442 59.580 58.200 -0.103 0.000 0.957 150 S CB -0.199 62.925 63.200 -0.126 0.000 0.773 150 S HN 0.632 nan 8.310 nan 0.000 0.507 151 K N 1.119 121.546 120.400 0.045 0.000 2.360 151 K HA 0.160 4.481 4.320 0.000 0.000 0.196 151 K C -0.078 176.554 176.600 0.054 0.000 1.049 151 K CA 0.301 56.612 56.287 0.040 0.000 1.049 151 K CB 0.197 32.733 32.500 0.060 0.000 0.881 151 K HN 0.608 nan 8.250 nan 0.000 0.542 152 D N 0.339 120.796 120.400 0.095 0.000 2.447 152 D HA 0.016 4.656 4.640 0.000 0.000 0.265 152 D C 0.517 176.832 176.300 0.024 0.000 1.250 152 D CA 0.068 54.105 54.000 0.061 0.000 1.046 152 D CB 0.148 41.020 40.800 0.121 0.000 1.095 152 D HN 0.064 nan 8.370 nan 0.000 0.555 153 D N -1.469 118.924 120.400 -0.010 0.000 2.319 153 D HA 0.155 4.795 4.640 0.000 0.000 0.230 153 D C 0.846 177.156 176.300 0.016 0.000 1.094 153 D CA 0.335 54.333 54.000 -0.005 0.000 0.856 153 D CB -0.524 40.263 40.800 -0.021 0.000 0.915 153 D HN 0.531 nan 8.370 nan 0.000 0.517 154 S N -0.416 115.310 115.700 0.045 0.000 2.585 154 S HA 0.360 4.830 4.470 0.000 0.000 0.273 154 S C 1.014 175.652 174.600 0.063 0.000 1.339 154 S CA -0.578 57.664 58.200 0.070 0.000 1.028 154 S CB 1.250 64.522 63.200 0.121 0.000 0.906 154 S HN 0.148 nan 8.310 nan 0.000 0.528 155 I N 0.908 121.521 120.570 0.071 0.000 2.494 155 I HA 0.331 4.501 4.170 0.000 0.000 0.250 155 I C 0.792 176.961 176.117 0.086 0.000 1.112 155 I CA 0.713 62.050 61.300 0.063 0.000 1.438 155 I CB -1.081 36.958 38.000 0.065 0.000 1.111 155 I HN 0.609 nan 8.210 nan 0.000 0.431 156 I N -0.121 120.522 120.570 0.121 0.000 2.689 156 I HA 0.302 4.472 4.170 0.000 0.000 0.299 156 I C -0.491 175.733 176.117 0.180 0.000 1.059 156 I CA -0.247 61.144 61.300 0.151 0.000 1.055 156 I CB 2.519 40.613 38.000 0.157 0.000 1.243 156 I HN -0.162 nan 8.210 nan 0.000 0.425 157 T N 4.109 118.785 114.554 0.204 0.000 2.841 157 T HA 0.582 4.932 4.350 0.000 0.000 0.283 157 T C -0.700 174.073 174.700 0.121 0.000 1.000 157 T CA -0.478 61.727 62.100 0.175 0.000 0.977 157 T CB 1.986 70.979 68.868 0.208 0.000 0.979 157 T HN 0.161 nan 8.240 nan 0.000 0.446 158 V N 3.719 123.710 119.914 0.129 0.000 2.555 158 V HA 0.570 4.690 4.120 0.000 0.000 0.302 158 V C -0.757 175.425 176.094 0.148 0.000 1.038 158 V CA -0.860 61.534 62.300 0.158 0.000 0.887 158 V CB 1.910 33.828 31.823 0.159 0.000 0.991 158 V HN 0.656 nan 8.190 nan 0.000 0.434 159 L N 3.945 125.307 121.223 0.232 0.000 2.313 159 L HA 0.826 5.166 4.340 0.000 0.000 0.283 159 L C -0.017 176.996 176.870 0.240 0.000 1.013 159 L CA 0.755 55.689 54.840 0.157 0.000 0.816 159 L CB 1.870 44.137 42.059 0.345 0.000 1.236 159 L HN 0.878 nan 8.230 nan 0.000 0.419 160 T N 2.086 116.668 114.554 0.048 0.000 2.754 160 T HA 0.808 5.159 4.350 0.000 0.000 0.296 160 T C -0.780 173.961 174.700 0.069 0.000 1.205 160 T CA -0.164 62.101 62.100 0.276 0.000 1.009 160 T CB 1.456 70.532 68.868 0.346 0.000 1.368 160 T HN 0.695 nan 8.240 nan 0.000 0.509 161 G N 1.375 110.379 108.800 0.339 0.000 2.453 161 G HA2 0.523 4.483 3.960 0.000 0.000 0.323 161 G HA3 0.523 4.483 3.960 0.000 0.000 0.323 161 G C -0.970 174.080 174.900 0.251 0.000 1.198 161 G CA -0.528 44.781 45.100 0.348 0.000 0.959 161 G HN 0.650 nan 8.290 nan 0.000 0.482 162 N N 0.067 118.888 118.700 0.201 0.000 2.499 162 N HA 0.559 5.299 4.740 0.000 0.000 0.281 162 N C 0.912 176.510 175.510 0.148 0.000 1.098 162 N CA 1.198 54.337 53.050 0.149 0.000 0.979 162 N CB 1.162 39.714 38.487 0.108 0.000 1.121 162 N HN 1.328 nan 8.380 nan 0.000 0.466 163 G N 3.131 112.009 108.800 0.129 0.000 2.512 163 G HA2 -0.263 3.697 3.960 0.000 0.000 0.240 163 G HA3 -0.263 3.697 3.960 0.000 0.000 0.240 163 G C 0.054 175.041 174.900 0.144 0.000 1.246 163 G CA 0.256 45.428 45.100 0.120 0.000 0.919 163 G HN 0.587 nan 8.290 nan 0.000 0.577 164 D N -0.322 120.176 120.400 0.163 0.000 2.333 164 D HA 0.192 4.832 4.640 0.000 0.000 0.208 164 D C 0.654 177.050 176.300 0.160 0.000 0.984 164 D CA 0.925 55.018 54.000 0.154 0.000 0.873 164 D CB 0.189 41.091 40.800 0.170 0.000 0.935 164 D HN 0.343 nan 8.370 nan 0.000 0.521 165 Y N -0.668 119.657 120.300 0.042 0.000 2.487 165 Y HA 0.112 4.662 4.550 0.000 0.000 0.337 165 Y C 0.835 176.814 175.900 0.133 0.000 1.076 165 Y CA -1.136 56.990 58.100 0.044 0.000 1.115 165 Y CB 1.468 39.926 38.460 -0.003 0.000 1.235 165 Y HN -0.250 nan 8.280 nan 0.000 0.468 166 Y N 1.388 121.743 120.300 0.091 0.000 2.109 166 Y HA 0.047 4.597 4.550 0.000 0.000 0.281 166 Y C 0.661 176.649 175.900 0.146 0.000 1.113 166 Y CA 1.481 59.681 58.100 0.168 0.000 1.098 166 Y CB 0.037 38.536 38.460 0.065 0.000 0.996 166 Y HN 0.414 nan 8.280 nan 0.000 0.485 167 S N -1.371 114.334 115.700 0.010 0.000 2.560 167 S HA 0.278 4.748 4.470 0.000 0.000 0.283 167 S C -0.036 174.555 174.600 -0.015 0.000 1.141 167 S CA -0.195 57.849 58.200 -0.260 0.000 0.902 167 S CB 0.652 63.328 63.200 -0.873 0.000 1.104 167 S HN 0.415 nan 8.310 nan 0.000 0.454 168 S N 2.649 118.317 115.700 -0.053 0.000 2.650 168 S HA 0.519 4.989 4.470 0.000 0.000 0.219 168 S C 1.378 175.930 174.600 -0.081 0.000 0.960 168 S CA 0.483 58.669 58.200 -0.023 0.000 0.925 168 S CB -0.885 62.227 63.200 -0.148 0.000 0.775 168 S HN 2.141 nan 8.310 nan 0.000 0.525 169 G N 2.111 110.824 108.800 -0.146 0.000 2.553 169 G HA2 -0.302 3.659 3.960 0.000 0.000 0.242 169 G HA3 -0.302 3.659 3.960 0.000 0.000 0.242 169 G C -0.364 174.463 174.900 -0.121 0.000 1.277 169 G CA -0.276 44.756 45.100 -0.113 0.000 0.910 169 G HN 0.706 nan 8.290 nan 0.000 0.576 170 N N 1.042 119.728 118.700 -0.024 0.000 2.412 170 N HA 0.286 5.026 4.740 0.000 0.000 0.258 170 N C -0.187 175.299 175.510 -0.039 0.000 1.236 170 N CA 0.717 53.772 53.050 0.008 0.000 0.882 170 N CB 0.625 39.181 38.487 0.114 0.000 1.066 170 N HN 0.662 nan 8.380 nan 0.000 0.465 171 D N 4.244 124.611 120.400 -0.054 0.000 2.344 171 D HA 0.074 4.714 4.640 0.000 0.000 0.253 171 D C 0.048 176.317 176.300 -0.051 0.000 1.255 171 D CA -0.415 53.544 54.000 -0.069 0.000 0.894 171 D CB 0.148 40.903 40.800 -0.076 0.000 1.067 171 D HN 0.300 nan 8.370 nan 0.000 0.492 178 I N 1.817 122.374 120.570 -0.022 0.000 2.365 178 I HA 0.845 5.015 4.170 0.000 0.000 0.291 178 I C -2.102 174.008 176.117 -0.011 0.000 1.004 178 I CA -1.217 60.072 61.300 -0.018 0.000 1.311 178 I CB 0.470 38.462 38.000 -0.014 0.000 1.401 178 I HN 0.319 nan 8.210 nan 0.000 0.491 179 P HA 0.476 nan 4.420 nan 0.000 0.278 179 P C -2.211 175.089 177.300 -0.000 0.000 1.266 179 P CA -1.641 61.457 63.100 -0.004 0.000 0.807 179 P CB 0.200 31.900 31.700 -0.001 0.000 1.094 180 P HA -0.096 nan 4.420 nan 0.000 0.220 180 P C 1.261 178.564 177.300 0.004 0.000 1.144 180 P CA 1.567 64.669 63.100 0.002 0.000 0.800 180 P CB -0.480 31.222 31.700 0.003 0.000 0.772 181 G N -1.393 107.411 108.800 0.006 0.000 3.314 181 G HA2 0.437 4.397 3.960 0.000 0.000 0.238 181 G HA3 0.437 4.397 3.960 0.000 0.000 0.238 181 G C 0.648 175.554 174.900 0.010 0.000 1.184 181 G CA 0.271 45.376 45.100 0.008 0.000 0.806 181 G HN 0.584 nan 8.290 nan 0.000 0.536 182 G N -0.927 107.878 108.800 0.007 0.000 2.698 182 G HA2 -0.078 3.882 3.960 0.000 0.000 0.225 182 G HA3 -0.078 3.882 3.960 0.000 0.000 0.225 182 G C 1.056 175.962 174.900 0.010 0.000 1.345 182 G CA 0.230 45.334 45.100 0.008 0.000 0.871 182 G HN 1.183 nan 8.290 nan 0.000 0.540 183 V N -2.221 117.699 119.914 0.011 0.000 2.594 183 V HA 0.003 4.123 4.120 0.000 0.000 0.253 183 V C 2.239 178.354 176.094 0.035 0.000 1.069 183 V CA 2.948 65.257 62.300 0.016 0.000 1.082 183 V CB -0.645 31.189 31.823 0.018 0.000 0.680 183 V HN 0.942 nan 8.190 nan 0.000 0.469 184 E N 0.942 121.163 120.200 0.035 0.000 2.051 184 E HA -0.300 4.050 4.350 0.000 0.000 0.192 184 E C 2.315 178.943 176.600 0.047 0.000 0.991 184 E CA 1.648 58.075 56.400 0.045 0.000 0.799 184 E CB -0.247 29.472 29.700 0.032 0.000 0.748 184 E HN 0.837 nan 8.360 nan 0.000 0.449 185 E N 0.545 120.764 120.200 0.032 0.000 2.106 185 E HA -0.246 4.105 4.350 0.000 0.000 0.192 185 E C 2.062 178.681 176.600 0.031 0.000 0.984 185 E CA 1.136 57.554 56.400 0.030 0.000 0.806 185 E CB -0.001 29.710 29.700 0.019 0.000 0.750 185 E HN 0.084 nan 8.360 nan 0.000 0.458 186 K N 0.159 120.571 120.400 0.020 0.000 2.063 186 K HA -0.165 4.155 4.320 0.000 0.000 0.208 186 K C 2.027 178.638 176.600 0.019 0.000 1.048 186 K CA 1.298 57.584 56.287 -0.003 0.000 0.928 186 K CB -0.211 32.271 32.500 -0.030 0.000 0.713 186 K HN 0.177 nan 8.250 nan 0.000 0.442 187 A N 1.293 124.166 122.820 0.088 0.000 1.877 187 A HA -0.223 4.097 4.320 0.000 0.000 0.216 187 A C 2.045 179.794 177.584 0.274 0.000 1.186 187 A CA 1.983 54.177 52.037 0.261 0.000 0.620 187 A CB -0.519 18.656 19.000 0.292 0.000 0.822 187 A HN 0.388 nan 8.150 nan 0.000 0.443 188 K N -0.388 120.099 120.400 0.145 0.000 2.057 188 K HA -0.171 4.149 4.320 0.000 0.000 0.207 188 K C 1.736 178.394 176.600 0.096 0.000 1.049 188 K CA 1.657 58.007 56.287 0.106 0.000 0.931 188 K CB -0.176 32.360 32.500 0.060 0.000 0.714 188 K HN 0.425 nan 8.250 nan 0.000 0.440 189 N N 1.097 119.838 118.700 0.069 0.000 2.120 189 N HA -0.133 4.607 4.740 0.000 0.000 0.188 189 N C 1.327 176.857 175.510 0.034 0.000 1.024 189 N CA 1.161 54.237 53.050 0.043 0.000 0.852 189 N CB -0.457 38.042 38.487 0.021 0.000 1.003 189 N HN 0.262 nan 8.380 nan 0.000 0.424 190 N N 0.827 119.543 118.700 0.027 0.000 2.188 190 N HA -0.011 4.729 4.740 0.000 0.000 0.184 190 N C 1.559 177.173 175.510 0.172 0.000 1.018 190 N CA 0.955 53.986 53.050 -0.031 0.000 0.858 190 N CB -0.317 37.965 38.487 -0.341 0.000 0.989 190 N HN 0.230 nan 8.380 nan 0.000 0.426 191 A N 0.577 123.602 122.820 0.341 0.000 1.930 191 A HA -0.051 4.269 4.320 0.000 0.000 0.217 191 A C 2.475 180.116 177.584 0.096 0.000 1.175 191 A CA 1.102 53.276 52.037 0.228 0.000 0.627 191 A CB -0.642 18.434 19.000 0.127 0.000 0.815 191 A HN 0.093 nan 8.150 nan 0.000 0.443 192 V N -0.212 119.747 119.914 0.074 0.000 2.307 192 V HA -0.202 3.918 4.120 0.000 0.000 0.245 192 V C 2.474 178.590 176.094 0.036 0.000 1.045 192 V CA 1.853 64.182 62.300 0.049 0.000 1.024 192 V CB -0.743 31.107 31.823 0.045 0.000 0.651 192 V HN 0.597 nan 8.190 nan 0.000 0.449 193 L N -0.152 121.072 121.223 0.003 0.000 2.042 193 L HA -0.147 4.193 4.340 0.000 0.000 0.210 193 L C 2.190 179.023 176.870 -0.063 0.000 1.076 193 L CA 1.920 56.719 54.840 -0.069 0.000 0.749 193 L CB -0.874 41.088 42.059 -0.161 0.000 0.893 193 L HN 0.271 nan 8.230 nan 0.000 0.432 194 L N -0.129 121.063 121.223 -0.052 0.000 2.012 194 L HA -0.209 4.132 4.340 0.000 0.000 0.210 194 L C 2.788 179.750 176.870 0.153 0.000 1.073 194 L CA 1.983 56.841 54.840 0.030 0.000 0.748 194 L CB -0.802 41.301 42.059 0.075 0.000 0.891 194 L HN 0.366 nan 8.230 nan 0.000 0.431 195 R N -0.829 119.733 120.500 0.104 0.000 2.083 195 R HA -0.173 4.167 4.340 0.000 0.000 0.237 195 R C 2.172 178.559 176.300 0.146 0.000 1.137 195 R CA 1.834 58.000 56.100 0.109 0.000 0.951 195 R CB -0.153 30.188 30.300 0.068 0.000 0.851 195 R HN 0.421 nan 8.270 nan 0.000 0.434 196 E N -0.106 120.173 120.200 0.133 0.000 2.110 196 E HA -0.197 4.153 4.350 0.000 0.000 0.193 196 E C 1.502 178.223 176.600 0.201 0.000 0.988 196 E CA 1.292 57.774 56.400 0.137 0.000 0.804 196 E CB -0.620 29.139 29.700 0.097 0.000 0.745 196 E HN 0.493 nan 8.360 nan 0.000 0.458 197 F N 1.124 121.132 119.950 0.097 0.000 2.051 197 F HA -0.179 4.348 4.527 0.000 0.000 0.296 197 F C 2.331 178.331 175.800 0.335 0.000 1.122 197 F CA 1.401 59.520 58.000 0.197 0.000 1.201 197 F CB -0.642 38.473 39.000 0.192 0.000 0.978 197 F HN -0.022 nan 8.300 nan 0.000 0.472 198 V N 0.690 120.772 119.914 0.280 0.000 2.392 198 V HA -0.269 3.852 4.120 0.000 0.000 0.249 198 V C 2.774 178.979 176.094 0.184 0.000 1.059 198 V CA 1.903 64.317 62.300 0.191 0.000 1.051 198 V CB -1.771 30.155 31.823 0.172 0.000 0.658 198 V HN 0.594 nan 8.190 nan 0.000 0.455 199 G N -0.962 107.952 108.800 0.190 0.000 2.469 199 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 199 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 199 G C 1.692 176.698 174.900 0.176 0.000 1.150 199 G CA 1.428 46.670 45.100 0.238 0.000 0.763 199 G HN 0.564 nan 8.290 nan 0.000 0.561 200 C N -0.135 119.211 119.300 0.077 0.000 2.422 200 C HA 0.073 4.533 4.460 0.000 0.000 0.279 200 C C 2.502 177.407 174.990 -0.142 0.000 1.305 200 C CA 0.296 59.283 59.018 -0.051 0.000 1.757 200 C CB -1.263 26.362 27.740 -0.191 0.000 1.962 200 C HN 0.414 nan 8.230 nan 0.000 0.499 201 F N 0.826 120.709 119.950 -0.110 0.000 2.234 201 F HA 0.045 4.572 4.527 0.000 0.000 0.296 201 F C 2.199 177.975 175.800 -0.041 0.000 1.089 201 F CA 1.166 59.094 58.000 -0.120 0.000 1.343 201 F CB -0.525 38.390 39.000 -0.143 0.000 1.040 201 F HN 0.109 nan 8.300 nan 0.000 0.498 202 I N -0.015 120.630 120.570 0.125 0.000 2.226 202 I HA -0.285 3.886 4.170 0.000 0.000 0.245 202 I C 1.375 177.503 176.117 0.018 0.000 1.100 202 I CA 1.446 62.739 61.300 -0.012 0.000 1.374 202 I CB -0.329 37.497 38.000 -0.290 0.000 1.057 202 I HN 0.042 nan 8.210 nan 0.000 0.413 203 D N -0.049 120.402 120.400 0.085 0.000 2.339 203 D HA 0.031 4.671 4.640 0.000 0.000 0.217 203 D C 0.304 176.648 176.300 0.073 0.000 1.050 203 D CA 0.071 54.133 54.000 0.103 0.000 0.856 203 D CB -0.014 40.874 40.800 0.147 0.000 0.922 203 D HN 0.062 nan 8.370 nan 0.000 0.518 204 F N 3.022 122.926 119.950 -0.076 0.000 2.571 204 F HA 0.103 4.630 4.527 0.000 0.000 0.384 204 F C -1.279 174.478 175.800 -0.072 0.000 1.058 204 F CA -1.728 56.206 58.000 -0.110 0.000 1.200 204 F CB 1.108 39.989 39.000 -0.198 0.000 1.077 204 F HN -0.108 nan 8.300 nan 0.000 0.558 205 P HA 0.006 nan 4.420 nan 0.000 0.251 205 P C -0.702 176.388 177.300 -0.349 0.000 1.223 205 P CA 0.736 63.616 63.100 -0.367 0.000 0.796 205 P CB 0.297 31.813 31.700 -0.306 0.000 1.068 206 K N 0.392 120.463 120.400 -0.548 0.000 2.238 206 K HA 0.499 4.819 4.320 0.000 0.000 0.239 206 K C -2.724 173.904 176.600 0.046 0.000 0.987 206 K CA -2.780 53.383 56.287 -0.207 0.000 0.857 206 K CB 0.370 32.763 32.500 -0.179 0.000 1.154 206 K HN -0.223 nan 8.250 nan 0.000 0.439 207 P HA -0.019 nan 4.420 nan 0.000 0.264 207 P C -1.152 176.256 177.300 0.180 0.000 1.193 207 P CA -0.035 63.129 63.100 0.107 0.000 0.763 207 P CB 0.333 32.075 31.700 0.069 0.000 0.810 208 L N 5.785 127.082 121.223 0.124 0.000 2.349 208 L HA 0.537 4.877 4.340 0.000 0.000 0.278 208 L C -1.063 175.861 176.870 0.091 0.000 0.996 208 L CA -0.299 54.545 54.840 0.007 0.000 0.825 208 L CB 0.895 42.777 42.059 -0.296 0.000 1.243 208 L HN 0.258 nan 8.230 nan 0.000 0.412 209 I N 4.284 124.992 120.570 0.230 0.000 2.545 209 I HA 0.668 4.838 4.170 0.000 0.000 0.292 209 I C -0.254 176.157 176.117 0.491 0.000 1.040 209 I CA -0.834 60.685 61.300 0.364 0.000 1.068 209 I CB 2.134 40.303 38.000 0.281 0.000 1.251 209 I HN 0.743 nan 8.210 nan 0.000 0.424 210 A N 6.104 129.189 122.820 0.440 0.000 2.292 210 A HA 0.682 5.002 4.320 0.000 0.000 0.319 210 A C -0.593 177.115 177.584 0.208 0.000 1.206 210 A CA -0.424 51.758 52.037 0.241 0.000 0.835 210 A CB 0.978 19.846 19.000 -0.220 0.000 1.164 210 A HN 0.449 nan 8.150 nan 0.000 0.505 211 V N 4.324 124.400 119.914 0.270 0.000 2.275 211 V HA 0.180 4.300 4.120 0.000 0.000 0.272 211 V C -0.209 176.103 176.094 0.364 0.000 1.028 211 V CA -0.374 62.136 62.300 0.351 0.000 0.810 211 V CB 1.007 32.976 31.823 0.244 0.000 1.043 211 V HN 0.596 nan 8.190 nan 0.000 0.453 212 V N 6.273 126.291 119.914 0.174 0.000 2.322 212 V HA 0.152 4.272 4.120 0.000 0.000 0.258 212 V C 1.450 177.475 176.094 -0.115 0.000 1.074 212 V CA -0.370 61.812 62.300 -0.196 0.000 0.909 212 V CB 0.432 32.016 31.823 -0.399 0.000 1.090 212 V HN 0.971 nan 8.190 nan 0.000 0.486 213 N N 3.551 122.302 118.700 0.085 0.000 2.467 213 N HA 0.120 4.860 4.740 0.000 0.000 0.184 213 N C 0.557 175.988 175.510 -0.132 0.000 1.106 213 N CA 0.804 53.854 53.050 0.000 0.000 0.892 213 N CB 1.311 39.975 38.487 0.295 0.000 0.969 213 N HN 0.649 nan 8.380 nan 0.000 0.454 214 G N -0.064 108.645 108.800 -0.152 0.000 2.489 214 G HA2 0.334 4.294 3.960 0.000 0.000 0.305 214 G HA3 0.334 4.294 3.960 0.000 0.000 0.305 214 G C -3.297 171.382 174.900 -0.367 0.000 1.311 214 G CA -0.938 44.010 45.100 -0.253 0.000 0.813 214 G HN -0.151 nan 8.290 nan 0.000 0.480 215 P HA 0.355 nan 4.420 nan 0.000 0.263 215 P C -0.367 176.753 177.300 -0.301 0.000 1.175 215 P CA 0.643 63.392 63.100 -0.585 0.000 0.761 215 P CB 0.885 32.047 31.700 -0.896 0.000 0.794 216 A N 3.202 125.854 122.820 -0.280 0.000 2.356 216 A HA 0.665 4.985 4.320 0.000 0.000 0.310 216 A C -0.969 176.624 177.584 0.016 0.000 1.075 216 A CA -0.517 51.504 52.037 -0.027 0.000 0.746 216 A CB 1.161 20.112 19.000 -0.082 0.000 1.221 216 A HN 0.312 nan 8.150 nan 0.000 0.443 217 V N 1.696 121.655 119.914 0.075 0.000 2.876 217 V HA 0.833 4.954 4.120 0.000 0.000 0.312 217 V C 0.975 177.076 176.094 0.012 0.000 1.085 217 V CA 0.496 62.816 62.300 0.033 0.000 0.945 217 V CB 1.097 32.932 31.823 0.020 0.000 1.017 217 V HN 2.330 nan 8.190 nan 0.000 0.428 218 G N 2.825 111.580 108.800 -0.075 0.000 2.527 218 G HA2 -0.265 3.695 3.960 0.000 0.000 0.268 218 G HA3 -0.265 3.695 3.960 0.000 0.000 0.268 218 G C 0.654 175.666 174.900 0.187 0.000 1.175 218 G CA 0.713 45.800 45.100 -0.023 0.000 0.962 218 G HN 1.111 nan 8.290 nan 0.000 0.560 219 I N 2.070 122.797 120.570 0.262 0.000 2.335 219 I HA -0.107 4.064 4.170 0.000 0.000 0.251 219 I C 3.041 179.280 176.117 0.203 0.000 1.129 219 I CA 2.879 64.338 61.300 0.265 0.000 1.402 219 I CB -0.452 37.718 38.000 0.284 0.000 1.069 219 I HN 0.993 nan 8.210 nan 0.000 0.424 220 S N -0.960 114.828 115.700 0.147 0.000 2.399 220 S HA -0.129 4.341 4.470 0.000 0.000 0.231 220 S C 1.918 176.681 174.600 0.272 0.000 1.022 220 S CA 1.449 59.757 58.200 0.180 0.000 0.983 220 S CB -1.090 62.147 63.200 0.062 0.000 0.803 220 S HN 0.292 nan 8.310 nan 0.000 0.480 221 V N 2.711 122.778 119.914 0.255 0.000 2.446 221 V HA -0.093 4.028 4.120 0.000 0.000 0.244 221 V C 3.169 179.481 176.094 0.365 0.000 1.039 221 V CA 1.874 64.367 62.300 0.321 0.000 1.045 221 V CB -1.357 30.671 31.823 0.341 0.000 0.681 221 V HN 0.847 nan 8.190 nan 0.000 0.459 222 T N -0.959 113.765 114.554 0.282 0.000 2.788 222 T HA -0.139 4.211 4.350 0.000 0.000 0.268 222 T C 1.861 176.690 174.700 0.215 0.000 1.044 222 T CA 1.358 63.556 62.100 0.164 0.000 1.139 222 T CB -0.556 68.330 68.868 0.029 0.000 0.867 222 T HN 0.359 nan 8.240 nan 0.000 0.454 223 L N 0.466 121.771 121.223 0.137 0.000 2.265 223 L HA 0.069 4.410 4.340 0.000 0.000 0.215 223 L C 2.584 179.583 176.870 0.216 0.000 1.117 223 L CA 0.728 55.615 54.840 0.079 0.000 0.782 223 L CB -0.740 41.210 42.059 -0.182 0.000 0.914 223 L HN 0.267 nan 8.230 nan 0.000 0.441 224 L N -0.221 121.059 121.223 0.094 0.000 2.261 224 L HA -0.162 4.178 4.340 0.000 0.000 0.216 224 L C 2.534 179.490 176.870 0.144 0.000 1.114 224 L CA 1.061 55.863 54.840 -0.063 0.000 0.777 224 L CB -1.031 40.944 42.059 -0.141 0.000 0.910 224 L HN 0.350 nan 8.230 nan 0.000 0.440 225 G N -0.089 108.869 108.800 0.264 0.000 2.498 225 G HA2 -0.140 3.820 3.960 0.000 0.000 0.219 225 G HA3 -0.140 3.820 3.960 0.000 0.000 0.219 225 G C 1.406 176.444 174.900 0.230 0.000 1.119 225 G CA 0.314 45.558 45.100 0.241 0.000 0.766 225 G HN 0.362 nan 8.290 nan 0.000 0.552 226 L N -0.627 120.784 121.223 0.313 0.000 2.640 226 L HA 0.418 4.758 4.340 0.000 0.000 0.230 226 L C -0.019 177.025 176.870 0.291 0.000 1.123 226 L CA -0.624 54.378 54.840 0.271 0.000 0.900 226 L CB 0.136 42.339 42.059 0.240 0.000 1.146 226 L HN -0.050 nan 8.230 nan 0.000 0.484 227 F N 0.308 120.312 119.950 0.090 0.000 2.378 227 F HA 0.174 4.701 4.527 0.000 0.000 0.325 227 F C 1.563 177.390 175.800 0.045 0.000 1.097 227 F CA -0.547 57.505 58.000 0.087 0.000 1.079 227 F CB 0.700 39.745 39.000 0.074 0.000 1.240 227 F HN -0.097 nan 8.300 nan 0.000 0.519 228 D N 0.608 121.112 120.400 0.173 0.000 2.149 228 D HA 0.146 4.786 4.640 0.000 0.000 0.206 228 D C 0.290 176.623 176.300 0.055 0.000 0.967 228 D CA 0.996 55.050 54.000 0.090 0.000 0.848 228 D CB 0.218 41.056 40.800 0.063 0.000 0.998 228 D HN 0.381 nan 8.370 nan 0.000 0.474 229 A N 0.146 123.009 122.820 0.072 0.000 2.515 229 A HA 0.602 4.923 4.320 0.000 0.000 0.296 229 A C -1.204 176.293 177.584 -0.144 0.000 1.094 229 A CA -0.503 51.471 52.037 -0.105 0.000 0.718 229 A CB 2.316 21.229 19.000 -0.146 0.000 1.307 229 A HN -0.084 nan 8.150 nan 0.000 0.408 230 V N 1.585 121.258 119.914 -0.402 0.000 2.567 230 V HA 0.384 4.504 4.120 0.000 0.000 0.298 230 V C -1.799 174.068 176.094 -0.378 0.000 1.047 230 V CA -0.341 61.786 62.300 -0.288 0.000 0.880 230 V CB 1.066 32.757 31.823 -0.220 0.000 1.009 230 V HN 0.741 nan 8.190 nan 0.000 0.429 231 Y N 2.834 123.235 120.300 0.168 0.000 2.328 231 Y HA 0.798 5.348 4.550 0.000 0.000 0.337 231 Y C 0.442 176.591 175.900 0.416 0.000 0.966 231 Y CA -0.654 57.646 58.100 0.333 0.000 1.136 231 Y CB 2.067 40.739 38.460 0.353 0.000 1.170 231 Y HN 0.731 nan 8.280 nan 0.000 0.470 232 A N 2.027 125.136 122.820 0.481 0.000 2.365 232 A HA 0.629 4.950 4.320 0.000 0.000 0.318 232 A C -0.206 177.331 177.584 -0.079 0.000 1.091 232 A CA -0.812 51.322 52.037 0.162 0.000 0.763 232 A CB 1.222 20.315 19.000 0.155 0.000 1.248 232 A HN 0.612 nan 8.150 nan 0.000 0.442 233 S N 0.456 115.665 115.700 -0.818 0.000 2.576 233 S HA 0.182 4.652 4.470 0.000 0.000 0.276 233 S C 0.902 175.339 174.600 -0.271 0.000 1.339 233 S CA 0.205 57.962 58.200 -0.739 0.000 1.039 233 S CB 0.429 63.051 63.200 -0.963 0.000 0.902 233 S HN 0.727 nan 8.310 nan 0.000 0.516 234 D N 3.374 123.697 120.400 -0.128 0.000 2.378 234 D HA -0.146 4.494 4.640 0.000 0.000 0.222 234 D C 1.364 177.602 176.300 -0.103 0.000 0.980 234 D CA 0.577 54.530 54.000 -0.078 0.000 0.907 234 D CB -0.306 40.475 40.800 -0.032 0.000 0.899 234 D HN 0.780 nan 8.370 nan 0.000 0.527 235 R N -0.225 120.185 120.500 -0.149 0.000 2.317 235 R HA 0.465 4.805 4.340 0.000 0.000 0.208 235 R C 0.609 176.768 176.300 -0.235 0.000 0.914 235 R CA -0.200 55.804 56.100 -0.160 0.000 1.060 235 R CB 0.080 30.299 30.300 -0.135 0.000 1.015 235 R HN 0.038 nan 8.270 nan 0.000 0.498 236 A N 1.593 124.246 122.820 -0.279 0.000 2.407 236 A HA 0.388 4.708 4.320 0.000 0.000 0.248 236 A C 0.177 177.517 177.584 -0.407 0.000 1.082 236 A CA 0.173 51.963 52.037 -0.412 0.000 0.785 236 A CB 0.455 19.183 19.000 -0.453 0.000 1.020 236 A HN 0.503 nan 8.150 nan 0.000 0.489 237 T N -1.301 112.900 114.554 -0.589 0.000 2.896 237 T HA 0.745 5.095 4.350 0.000 0.000 0.297 237 T C -0.877 173.449 174.700 -0.624 0.000 1.108 237 T CA -0.518 61.348 62.100 -0.389 0.000 1.004 237 T CB 1.092 69.815 68.868 -0.242 0.000 1.159 237 T HN 0.368 nan 8.240 nan 0.000 0.499 238 F N 0.656 120.568 119.950 -0.064 0.000 2.539 238 F HA 0.559 5.086 4.527 0.000 0.000 0.318 238 F C 0.154 175.993 175.800 0.064 0.000 1.135 238 F CA -0.705 57.291 58.000 -0.007 0.000 0.915 238 F CB 2.041 41.024 39.000 -0.029 0.000 1.176 238 F HN 0.811 nan 8.300 nan 0.000 0.440 239 H N 1.112 120.229 119.070 0.078 0.000 2.966 239 H HA 0.424 4.980 4.556 0.000 0.000 0.347 239 H C -1.145 174.118 175.328 -0.108 0.000 1.048 239 H CA -0.703 55.334 56.048 -0.019 0.000 1.295 239 H CB 1.948 31.671 29.762 -0.065 0.000 1.744 239 H HN 0.659 nan 8.280 nan 0.000 0.513 240 T N 2.730 117.174 114.554 -0.184 0.000 3.401 240 T HA 0.209 4.559 4.350 0.000 0.000 0.341 240 T C -2.579 171.649 174.700 -0.787 0.000 1.674 240 T CA -1.663 60.020 62.100 -0.694 0.000 1.600 240 T CB 0.901 69.397 68.868 -0.620 0.000 0.974 240 T HN 0.441 nan 8.240 nan 0.000 0.672 241 P HA 0.188 nan 4.420 nan 0.000 0.254 241 P C 0.626 177.828 177.300 -0.163 0.000 1.631 241 P CA -0.495 62.317 63.100 -0.480 0.000 0.861 241 P CB -0.549 30.710 31.700 -0.736 0.000 1.663 242 F N 1.590 121.542 119.950 0.003 0.000 2.063 242 F HA -0.247 4.280 4.527 0.000 0.000 0.298 242 F C 2.761 178.598 175.800 0.061 0.000 1.109 242 F CA 2.166 60.181 58.000 0.026 0.000 1.212 242 F CB -1.949 37.047 39.000 -0.008 0.000 0.973 242 F HN 0.153 nan 8.300 nan 0.000 0.480 243 S N -0.904 114.957 115.700 0.267 0.000 2.382 243 S HA -0.240 4.230 4.470 0.000 0.000 0.228 243 S C 1.743 176.415 174.600 0.120 0.000 1.027 243 S CA 1.516 59.808 58.200 0.153 0.000 0.991 243 S CB -1.048 62.206 63.200 0.090 0.000 0.823 243 S HN 0.470 nan 8.310 nan 0.000 0.469 244 H N 1.508 120.618 119.070 0.067 0.000 2.387 244 H HA 0.175 4.731 4.556 0.000 0.000 0.299 244 H C 1.471 176.832 175.328 0.055 0.000 1.099 244 H CA 1.613 57.694 56.048 0.055 0.000 1.315 244 H CB -0.331 29.448 29.762 0.030 0.000 1.380 244 H HN 0.357 nan 8.280 nan 0.000 0.513 245 L N -0.692 120.645 121.223 0.190 0.000 2.629 245 L HA 0.207 4.548 4.340 0.000 0.000 0.230 245 L C 1.305 178.256 176.870 0.135 0.000 1.151 245 L CA 0.387 55.314 54.840 0.145 0.000 0.924 245 L CB 0.179 42.325 42.059 0.146 0.000 1.137 245 L HN 0.474 nan 8.230 nan 0.000 0.457 246 G N -0.314 108.554 108.800 0.114 0.000 2.143 246 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 246 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 246 G C 0.171 175.121 174.900 0.083 0.000 0.991 246 G CA 0.158 45.309 45.100 0.085 0.000 0.689 246 G HN 0.457 nan 8.290 nan 0.000 0.522 247 Q N -0.622 119.245 119.800 0.111 0.000 2.576 247 Q HA 0.783 5.123 4.340 0.000 0.000 0.249 247 Q C 0.402 176.401 176.000 -0.003 0.000 1.041 247 Q CA -0.227 55.611 55.803 0.059 0.000 0.928 247 Q CB 1.641 30.470 28.738 0.151 0.000 1.302 247 Q HN 0.611 nan 8.270 nan 0.000 0.504 248 S N -0.931 114.678 115.700 -0.152 0.000 2.709 248 S HA 0.705 5.175 4.470 0.000 0.000 0.302 248 S C -2.739 171.544 174.600 -0.528 0.000 1.127 248 S CA -1.611 56.452 58.200 -0.229 0.000 0.905 248 S CB 1.338 64.402 63.200 -0.226 0.000 1.151 248 S HN 0.229 nan 8.310 nan 0.000 0.510 249 P HA 0.340 nan 4.420 nan 0.000 0.272 249 P C -0.445 176.450 177.300 -0.675 0.000 1.223 249 P CA 0.020 62.657 63.100 -0.771 0.000 0.784 249 P CB 0.383 31.882 31.700 -0.335 0.000 0.923 250 E N 0.465 120.249 120.200 -0.694 0.000 2.460 250 E HA 0.447 4.797 4.350 0.000 0.000 0.277 250 E C 0.232 176.731 176.600 -0.168 0.000 1.010 250 E CA -0.618 55.577 56.400 -0.342 0.000 0.838 250 E CB 0.583 30.112 29.700 -0.285 0.000 1.448 250 E HN 0.534 nan 8.360 nan 0.000 0.462 251 G N -0.255 108.516 108.800 -0.048 0.000 2.160 251 G HA2 -0.319 3.641 3.960 0.000 0.000 0.251 251 G HA3 -0.319 3.641 3.960 0.000 0.000 0.251 251 G C 0.780 175.684 174.900 0.007 0.000 1.008 251 G CA 0.447 45.555 45.100 0.013 0.000 0.724 251 G HN 1.354 nan 8.290 nan 0.000 0.514 252 C N -1.417 117.875 119.300 -0.014 0.000 4.400 252 C HA -0.288 4.173 4.460 0.000 0.000 0.275 252 C C 2.842 177.855 174.990 0.037 0.000 1.391 252 C CA 1.779 60.814 59.018 0.030 0.000 1.816 252 C CB -2.588 25.202 27.740 0.084 0.000 1.404 252 C HN 2.039 nan 8.230 nan 0.000 0.754 253 S N 1.556 117.187 115.700 -0.115 0.000 2.399 253 S HA -0.174 4.296 4.470 0.000 0.000 0.231 253 S C 1.706 176.221 174.600 -0.141 0.000 1.022 253 S CA 1.787 59.792 58.200 -0.325 0.000 0.983 253 S CB -0.558 62.157 63.200 -0.807 0.000 0.803 253 S HN 1.405 nan 8.310 nan 0.000 0.480 254 S N -0.173 115.478 115.700 -0.082 0.000 2.442 254 S HA -0.118 4.353 4.470 0.000 0.000 0.236 254 S C 1.579 176.236 174.600 0.095 0.000 1.007 254 S CA 0.870 59.062 58.200 -0.014 0.000 0.965 254 S CB -0.726 62.450 63.200 -0.040 0.000 0.773 254 S HN 0.737 nan 8.310 nan 0.000 0.504 255 Y N 2.493 122.790 120.300 -0.004 0.000 2.506 255 Y HA 0.095 4.645 4.550 0.000 0.000 0.287 255 Y C 2.696 178.640 175.900 0.074 0.000 1.147 255 Y CA 1.327 59.443 58.100 0.026 0.000 1.241 255 Y CB -0.456 38.010 38.460 0.011 0.000 1.279 255 Y HN 0.381 nan 8.280 nan 0.000 0.527 256 T N -1.629 113.000 114.554 0.125 0.000 2.857 256 T HA -0.132 4.218 4.350 0.000 0.000 0.266 256 T C 1.852 176.650 174.700 0.163 0.000 1.048 256 T CA 1.375 63.530 62.100 0.092 0.000 1.139 256 T CB -1.131 67.890 68.868 0.256 0.000 0.874 256 T HN 0.345 nan 8.240 nan 0.000 0.455 257 F N 2.334 122.256 119.950 -0.046 0.000 2.113 257 F HA 0.088 4.615 4.527 0.000 0.000 0.297 257 F C -0.328 175.431 175.800 -0.069 0.000 1.103 257 F CA 0.247 58.221 58.000 -0.043 0.000 1.248 257 F CB -1.061 37.940 39.000 0.000 0.000 0.999 257 F HN 0.196 nan 8.300 nan 0.000 0.475 258 P HA -0.194 nan 4.420 nan 0.000 0.216 258 P C 1.000 178.264 177.300 -0.061 0.000 1.150 258 P CA 1.770 64.874 63.100 0.008 0.000 0.843 258 P CB -0.080 31.614 31.700 -0.010 0.000 0.787 259 K N -0.931 119.392 120.400 -0.128 0.000 2.026 259 K HA -0.058 4.263 4.320 0.000 0.000 0.208 259 K C 1.318 177.846 176.600 -0.120 0.000 1.048 259 K CA 0.749 56.937 56.287 -0.164 0.000 0.929 259 K CB -0.485 31.845 32.500 -0.283 0.000 0.713 259 K HN 0.160 nan 8.250 nan 0.000 0.439 263 P HA -0.117 nan 4.420 nan 0.000 0.216 263 P C 1.747 179.063 177.300 0.028 0.000 1.157 263 P CA 2.555 65.662 63.100 0.013 0.000 0.880 263 P CB -0.214 31.491 31.700 0.009 0.000 0.791 264 A N -0.592 122.242 122.820 0.024 0.000 1.978 264 A HA -0.206 4.114 4.320 0.000 0.000 0.220 264 A C 2.072 179.684 177.584 0.048 0.000 1.170 264 A CA 1.704 53.764 52.037 0.038 0.000 0.636 264 A CB -0.749 18.266 19.000 0.025 0.000 0.810 264 A HN 0.081 nan 8.150 nan 0.000 0.448 265 K N -0.644 119.773 120.400 0.029 0.000 2.211 265 K HA 0.247 4.567 4.320 0.000 0.000 0.201 265 K C 2.143 178.776 176.600 0.055 0.000 1.052 265 K CA 1.082 57.386 56.287 0.028 0.000 0.973 265 K CB -0.622 31.871 32.500 -0.012 0.000 0.766 265 K HN 0.405 nan 8.250 nan 0.000 0.466 266 A N 0.961 123.817 122.820 0.060 0.000 1.929 266 A HA -0.077 4.243 4.320 0.000 0.000 0.216 266 A C 2.248 179.901 177.584 0.114 0.000 1.176 266 A CA 1.741 53.847 52.037 0.115 0.000 0.628 266 A CB -0.860 18.217 19.000 0.128 0.000 0.816 266 A HN 0.228 nan 8.150 nan 0.000 0.444 267 T N 0.440 115.037 114.554 0.071 0.000 2.665 267 T HA -0.126 4.224 4.350 0.000 0.000 0.268 267 T C 1.084 175.815 174.700 0.052 0.000 1.035 267 T CA 1.256 63.365 62.100 0.015 0.000 1.151 267 T CB -0.264 68.628 68.868 0.040 0.000 0.862 267 T HN 0.598 nan 8.240 nan 0.000 0.438 271 I N -0.351 120.155 120.570 -0.106 0.000 2.810 271 I HA 0.004 4.174 4.170 0.000 0.000 0.262 271 I C 1.500 177.437 176.117 -0.299 0.000 1.131 271 I CA 1.202 62.303 61.300 -0.332 0.000 1.453 271 I CB 0.235 37.806 38.000 -0.715 0.000 1.161 271 I HN 0.075 nan 8.210 nan 0.000 0.444 272 F N 0.716 120.734 119.950 0.113 0.000 2.695 272 F HA 0.381 4.908 4.527 0.000 0.000 0.303 272 F C 1.628 177.567 175.800 0.231 0.000 1.091 272 F CA -0.078 57.995 58.000 0.122 0.000 1.300 272 F CB -0.263 38.790 39.000 0.089 0.000 1.071 272 F HN 0.113 nan 8.300 nan 0.000 0.578 273 G N 1.358 110.366 108.800 0.346 0.000 2.198 273 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 273 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 273 G C 0.405 175.495 174.900 0.317 0.000 1.042 273 G CA 0.004 45.293 45.100 0.316 0.000 0.791 273 G HN 0.327 nan 8.290 nan 0.000 0.502 274 K N 0.237 120.791 120.400 0.255 0.000 2.326 274 K HA 0.344 4.664 4.320 0.000 0.000 0.275 274 K C 0.328 176.986 176.600 0.096 0.000 1.018 274 K CA -0.319 56.059 56.287 0.151 0.000 0.962 274 K CB 0.427 33.005 32.500 0.130 0.000 0.953 274 K HN 0.228 nan 8.250 nan 0.000 0.475 275 K N 5.318 125.658 120.400 -0.100 0.000 2.213 275 K HA 0.260 4.581 4.320 0.000 0.000 0.270 275 K C -0.697 175.863 176.600 -0.066 0.000 1.002 275 K CA -0.529 55.628 56.287 -0.217 0.000 0.868 275 K CB 0.715 32.874 32.500 -0.567 0.000 1.093 275 K HN 0.525 nan 8.250 nan 0.000 0.454 276 L N 3.872 125.111 121.223 0.027 0.000 2.307 276 L HA 0.266 4.606 4.340 0.000 0.000 0.282 276 L C 0.865 177.783 176.870 0.080 0.000 1.051 276 L CA -0.749 54.123 54.840 0.052 0.000 0.804 276 L CB 1.695 43.795 42.059 0.068 0.000 1.197 276 L HN 0.852 nan 8.230 nan 0.000 0.431 277 T N -0.507 114.066 114.554 0.033 0.000 2.748 277 T HA 0.207 4.557 4.350 0.000 0.000 0.304 277 T C 1.297 176.066 174.700 0.114 0.000 1.041 277 T CA 0.037 62.158 62.100 0.034 0.000 1.033 277 T CB 1.304 70.165 68.868 -0.010 0.000 0.995 277 T HN 0.671 nan 8.240 nan 0.000 0.536 278 A N 1.546 124.434 122.820 0.114 0.000 1.892 278 A HA 0.070 4.390 4.320 0.000 0.000 0.218 278 A C 2.562 180.157 177.584 0.019 0.000 1.188 278 A CA 2.116 54.250 52.037 0.161 0.000 0.631 278 A CB -1.817 17.224 19.000 0.069 0.000 0.822 278 A HN 1.165 nan 8.150 nan 0.000 0.447 279 G N -0.717 108.074 108.800 -0.015 0.000 2.440 279 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 279 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 279 G C 1.445 176.307 174.900 -0.063 0.000 1.154 279 G CA 1.071 46.143 45.100 -0.048 0.000 0.767 279 G HN 0.682 nan 8.290 nan 0.000 0.552 280 E N 0.419 120.588 120.200 -0.051 0.000 2.072 280 E HA 0.032 4.383 4.350 0.000 0.000 0.191 280 E C 2.922 179.451 176.600 -0.119 0.000 0.985 280 E CA 0.675 57.035 56.400 -0.066 0.000 0.801 280 E CB -0.164 29.512 29.700 -0.041 0.000 0.750 280 E HN 0.404 nan 8.360 nan 0.000 0.452 281 A N 0.690 123.414 122.820 -0.161 0.000 1.972 281 A HA -0.194 4.126 4.320 0.000 0.000 0.219 281 A C 2.328 179.725 177.584 -0.313 0.000 1.169 281 A CA 1.141 52.976 52.037 -0.336 0.000 0.635 281 A CB -0.905 17.677 19.000 -0.697 0.000 0.810 281 A HN 0.448 nan 8.150 nan 0.000 0.446 282 C N -0.910 118.257 119.300 -0.221 0.000 2.476 282 C HA 0.187 4.647 4.460 0.000 0.000 0.278 282 C C 3.168 178.067 174.990 -0.151 0.000 1.274 282 C CA 1.000 59.908 59.018 -0.183 0.000 1.713 282 C CB -1.234 26.422 27.740 -0.141 0.000 2.039 282 C HN 0.681 nan 8.230 nan 0.000 0.484 283 A N -0.605 122.141 122.820 -0.125 0.000 2.024 283 A HA -0.217 4.103 4.320 0.000 0.000 0.220 283 A C 1.995 179.513 177.584 -0.111 0.000 1.164 283 A CA 1.743 53.720 52.037 -0.101 0.000 0.643 283 A CB -0.533 18.420 19.000 -0.080 0.000 0.806 283 A HN 0.858 nan 8.150 nan 0.000 0.451 284 Q N -2.083 117.632 119.800 -0.142 0.000 2.247 284 Q HA 0.337 4.677 4.340 0.000 0.000 0.204 284 Q C 0.933 176.819 176.000 -0.190 0.000 0.872 284 Q CA 0.291 56.004 55.803 -0.150 0.000 0.951 284 Q CB 0.533 29.180 28.738 -0.152 0.000 1.099 284 Q HN 0.836 nan 8.270 nan 0.000 0.501 285 G N 0.711 109.393 108.800 -0.197 0.000 2.175 285 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 285 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 285 G C 0.528 175.276 174.900 -0.253 0.000 0.982 285 G CA 0.035 45.018 45.100 -0.196 0.000 0.641 285 G HN 0.399 nan 8.290 nan 0.000 0.527 286 L N -0.167 120.851 121.223 -0.341 0.000 2.270 286 L HA 0.325 4.665 4.340 0.000 0.000 0.210 286 L C 0.660 177.299 176.870 -0.385 0.000 1.104 286 L CA 1.036 55.620 54.840 -0.426 0.000 0.804 286 L CB 0.236 41.933 42.059 -0.604 0.000 0.937 286 L HN 0.146 nan 8.230 nan 0.000 0.450 287 V N -0.689 119.012 119.914 -0.355 0.000 2.495 287 V HA 0.147 4.267 4.120 0.000 0.000 0.298 287 V C 1.185 177.143 176.094 -0.227 0.000 1.031 287 V CA -0.264 61.857 62.300 -0.298 0.000 0.871 287 V CB 1.701 33.346 31.823 -0.296 0.000 0.988 287 V HN 0.175 nan 8.190 nan 0.000 0.432 288 T N 3.061 117.467 114.554 -0.247 0.000 2.643 288 T HA -0.095 4.255 4.350 0.000 0.000 0.264 288 T C 0.541 175.173 174.700 -0.114 0.000 1.045 288 T CA 1.470 63.444 62.100 -0.210 0.000 1.155 288 T CB 0.118 68.754 68.868 -0.387 0.000 0.863 288 T HN 0.735 nan 8.240 nan 0.000 0.420 289 E N -0.418 119.738 120.200 -0.074 0.000 2.372 289 E HA 0.494 4.844 4.350 0.000 0.000 0.279 289 E C -1.981 174.467 176.600 -0.254 0.000 0.946 289 E CA -0.571 55.736 56.400 -0.155 0.000 0.769 289 E CB 2.018 31.616 29.700 -0.171 0.000 1.230 289 E HN -0.064 nan 8.360 nan 0.000 0.442 290 V N 3.541 123.232 119.914 -0.372 0.000 2.483 290 V HA 0.538 4.658 4.120 0.000 0.000 0.295 290 V C -0.767 175.044 176.094 -0.471 0.000 1.035 290 V CA -0.447 61.697 62.300 -0.259 0.000 0.896 290 V CB 0.844 32.592 31.823 -0.124 0.000 0.986 290 V HN 0.488 nan 8.190 nan 0.000 0.447 291 F N 3.910 123.960 119.950 0.166 0.000 2.546 291 F HA 0.602 5.130 4.527 0.000 0.000 0.320 291 F C -2.256 173.611 175.800 0.112 0.000 1.076 291 F CA -2.975 55.129 58.000 0.173 0.000 0.928 291 F CB 1.468 40.648 39.000 0.299 0.000 1.189 291 F HN 0.279 nan 8.300 nan 0.000 0.465 292 P HA -0.059 nan 4.420 nan 0.000 0.265 292 P C 0.213 177.622 177.300 0.182 0.000 1.187 292 P CA 0.456 63.649 63.100 0.155 0.000 0.766 292 P CB 0.724 32.501 31.700 0.128 0.000 0.820 293 D N 1.712 122.171 120.400 0.099 0.000 2.182 293 D HA -0.159 4.481 4.640 0.000 0.000 0.201 293 D C 1.597 177.988 176.300 0.152 0.000 0.986 293 D CA 1.800 55.860 54.000 0.099 0.000 0.847 293 D CB -0.007 40.807 40.800 0.023 0.000 0.942 293 D HN 0.337 nan 8.370 nan 0.000 0.467 294 S N -1.891 113.878 115.700 0.115 0.000 2.489 294 S HA -0.070 4.400 4.470 0.000 0.000 0.228 294 S C 1.716 176.375 174.600 0.099 0.000 0.995 294 S CA 1.128 59.385 58.200 0.095 0.000 0.934 294 S CB -0.246 62.992 63.200 0.064 0.000 0.771 294 S HN 0.275 nan 8.310 nan 0.000 0.522 295 T N -0.852 113.780 114.554 0.129 0.000 3.022 295 T HA 0.275 4.625 4.350 0.000 0.000 0.250 295 T C 1.108 175.848 174.700 0.067 0.000 1.060 295 T CA -0.182 61.971 62.100 0.089 0.000 1.013 295 T CB -0.479 68.449 68.868 0.100 0.000 0.982 295 T HN 0.298 nan 8.240 nan 0.000 0.508 296 F N 3.039 122.993 119.950 0.007 0.000 2.065 296 F HA -0.175 4.352 4.527 0.000 0.000 0.298 296 F C 2.358 178.091 175.800 -0.113 0.000 1.112 296 F CA 1.624 59.603 58.000 -0.036 0.000 1.212 296 F CB -0.373 38.673 39.000 0.078 0.000 0.975 296 F HN -0.021 nan 8.300 nan 0.000 0.476 297 Q N 0.426 120.143 119.800 -0.139 0.000 2.046 297 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 297 Q C 2.519 178.465 176.000 -0.089 0.000 0.975 297 Q CA 1.930 57.660 55.803 -0.121 0.000 0.836 297 Q CB -0.927 27.845 28.738 0.057 0.000 0.896 297 Q HN 0.424 nan 8.270 nan 0.000 0.428 298 K N 1.035 121.376 120.400 -0.097 0.000 2.009 298 K HA -0.163 4.157 4.320 0.000 0.000 0.210 298 K C 2.203 178.674 176.600 -0.215 0.000 1.049 298 K CA 1.725 57.950 56.287 -0.103 0.000 0.929 298 K CB -0.465 31.992 32.500 -0.072 0.000 0.714 298 K HN 0.384 nan 8.250 nan 0.000 0.440 299 E N -0.370 119.621 120.200 -0.347 0.000 2.051 299 E HA -0.077 4.273 4.350 0.000 0.000 0.192 299 E C 2.185 178.328 176.600 -0.761 0.000 0.991 299 E CA 1.330 57.423 56.400 -0.512 0.000 0.799 299 E CB -0.859 28.468 29.700 -0.623 0.000 0.748 299 E HN 0.472 nan 8.360 nan 0.000 0.449 300 V N -0.869 118.444 119.914 -1.002 0.000 2.307 300 V HA -0.202 3.918 4.120 0.000 0.000 0.245 300 V C 1.980 177.547 176.094 -0.878 0.000 1.045 300 V CA 1.876 63.508 62.300 -1.113 0.000 1.024 300 V CB -0.590 30.477 31.823 -1.260 0.000 0.651 300 V HN 0.545 nan 8.190 nan 0.000 0.449 301 W N 0.500 121.503 121.300 -0.495 0.000 2.519 301 W HA -0.105 4.556 4.660 0.000 0.000 0.266 301 W C 2.766 179.100 176.519 -0.310 0.000 1.253 301 W CA 1.506 58.647 57.345 -0.340 0.000 1.274 301 W CB -0.710 28.601 29.460 -0.250 0.000 1.114 301 W HN 0.401 nan 8.180 nan 0.000 0.596 302 T N -1.652 112.796 114.554 -0.177 0.000 2.777 302 T HA -0.132 4.218 4.350 0.000 0.000 0.266 302 T C 1.797 176.316 174.700 -0.303 0.000 1.040 302 T CA 1.074 63.064 62.100 -0.184 0.000 1.141 302 T CB -0.392 68.375 68.868 -0.169 0.000 0.868 302 T HN 0.113 nan 8.240 nan 0.000 0.444 303 R N 0.755 120.956 120.500 -0.499 0.000 2.070 303 R HA 0.110 4.450 4.340 0.000 0.000 0.233 303 R C 2.688 178.382 176.300 -1.010 0.000 1.137 303 R CA 1.527 57.147 56.100 -0.800 0.000 0.945 303 R CB -0.709 28.989 30.300 -1.004 0.000 0.845 303 R HN 0.383 nan 8.270 nan 0.000 0.430 304 L N 0.820 121.573 121.223 -0.784 0.000 2.083 304 L HA -0.198 4.142 4.340 0.000 0.000 0.209 304 L C 2.375 179.145 176.870 -0.167 0.000 1.083 304 L CA 1.485 56.031 54.840 -0.490 0.000 0.752 304 L CB -0.416 41.322 42.059 -0.536 0.000 0.899 304 L HN 0.203 nan 8.230 nan 0.000 0.433 305 K N -0.002 120.335 120.400 -0.106 0.000 2.097 305 K HA -0.122 4.198 4.320 0.000 0.000 0.205 305 K C 2.245 178.838 176.600 -0.011 0.000 1.050 305 K CA 1.221 57.511 56.287 0.004 0.000 0.938 305 K CB -0.161 32.357 32.500 0.030 0.000 0.718 305 K HN 0.276 nan 8.250 nan 0.000 0.442 306 A N 1.319 124.086 122.820 -0.089 0.000 1.858 306 A HA -0.155 4.165 4.320 0.000 0.000 0.216 306 A C 1.856 179.527 177.584 0.145 0.000 1.190 306 A CA 1.283 53.310 52.037 -0.016 0.000 0.617 306 A CB -0.693 18.259 19.000 -0.081 0.000 0.827 306 A HN 0.157 nan 8.150 nan 0.000 0.443 307 F N 0.232 120.178 119.950 -0.007 0.000 2.192 307 F HA -0.145 4.382 4.527 0.000 0.000 0.301 307 F C 2.673 178.483 175.800 0.018 0.000 1.079 307 F CA 0.446 58.451 58.000 0.008 0.000 1.303 307 F CB -1.173 37.832 39.000 0.009 0.000 1.024 307 F HN 0.285 nan 8.300 nan 0.000 0.494 308 A N -0.747 122.200 122.820 0.211 0.000 2.208 308 A HA -0.053 4.267 4.320 0.000 0.000 0.209 308 A C 2.002 179.645 177.584 0.097 0.000 1.161 308 A CA 0.528 52.648 52.037 0.139 0.000 0.782 308 A CB -0.556 18.515 19.000 0.119 0.000 0.816 308 A HN 0.313 nan 8.150 nan 0.000 0.477 309 K N -0.480 119.977 120.400 0.096 0.000 2.393 309 K HA 0.284 4.604 4.320 0.000 0.000 0.193 309 K C -0.097 176.540 176.600 0.061 0.000 1.026 309 K CA -0.181 56.147 56.287 0.067 0.000 1.064 309 K CB 0.047 32.581 32.500 0.056 0.000 0.833 309 K HN 0.418 nan 8.250 nan 0.000 0.521 310 L N 2.282 123.549 121.223 0.073 0.000 2.467 310 L HA 0.106 4.446 4.340 0.000 0.000 0.270 310 L C -2.092 174.797 176.870 0.031 0.000 1.205 310 L CA -2.039 52.830 54.840 0.048 0.000 0.828 310 L CB -0.097 41.985 42.059 0.038 0.000 1.101 310 L HN -0.191 nan 8.230 nan 0.000 0.479 311 P HA -0.007 nan 4.420 nan 0.000 0.257 311 P C -1.969 175.337 177.300 0.009 0.000 1.189 311 P CA -0.775 62.333 63.100 0.013 0.000 0.780 311 P CB 0.110 31.814 31.700 0.007 0.000 0.772 312 P HA -0.200 nan 4.420 nan 0.000 0.215 312 P C 0.966 178.265 177.300 -0.001 0.000 1.153 312 P CA 1.559 64.665 63.100 0.010 0.000 0.853 312 P CB 0.037 31.744 31.700 0.011 0.000 0.788 313 N N -0.089 118.609 118.700 -0.004 0.000 2.188 313 N HA -0.072 4.668 4.740 0.000 0.000 0.184 313 N C 1.844 177.347 175.510 -0.012 0.000 1.018 313 N CA 1.424 54.468 53.050 -0.010 0.000 0.858 313 N CB -0.966 37.516 38.487 -0.008 0.000 0.989 313 N HN 0.091 nan 8.380 nan 0.000 0.426 314 A N 1.343 124.157 122.820 -0.009 0.000 1.933 314 A HA -0.050 4.270 4.320 0.000 0.000 0.218 314 A C 2.360 179.934 177.584 -0.018 0.000 1.175 314 A CA 0.901 52.930 52.037 -0.012 0.000 0.628 314 A CB -0.677 18.317 19.000 -0.010 0.000 0.814 314 A HN 0.193 nan 8.150 nan 0.000 0.444 315 L N -1.397 119.815 121.223 -0.018 0.000 2.056 315 L HA -0.144 4.196 4.340 0.000 0.000 0.207 315 L C 2.792 179.647 176.870 -0.025 0.000 1.078 315 L CA 1.723 56.548 54.840 -0.025 0.000 0.749 315 L CB -0.452 41.596 42.059 -0.018 0.000 0.901 315 L HN 0.430 nan 8.230 nan 0.000 0.433 316 R N 0.695 121.181 120.500 -0.024 0.000 2.073 316 R HA -0.142 4.198 4.340 0.000 0.000 0.234 316 R C 2.314 178.594 176.300 -0.034 0.000 1.134 316 R CA 1.510 57.589 56.100 -0.035 0.000 0.952 316 R CB -0.226 30.048 30.300 -0.043 0.000 0.850 316 R HN 0.238 nan 8.270 nan 0.000 0.433 317 I N 0.334 120.888 120.570 -0.027 0.000 2.286 317 I HA -0.242 3.928 4.170 0.000 0.000 0.248 317 I C 2.141 178.245 176.117 -0.020 0.000 1.115 317 I CA 1.153 62.440 61.300 -0.023 0.000 1.392 317 I CB -0.084 37.906 38.000 -0.018 0.000 1.065 317 I HN 0.171 nan 8.210 nan 0.000 0.418 318 S N 0.314 116.001 115.700 -0.021 0.000 2.383 318 S HA -0.191 4.279 4.470 0.000 0.000 0.227 318 S C 2.010 176.599 174.600 -0.019 0.000 1.026 318 S CA 1.143 59.331 58.200 -0.021 0.000 0.981 318 S CB -0.182 63.002 63.200 -0.026 0.000 0.818 318 S HN 0.376 nan 8.310 nan 0.000 0.472 319 K N 1.208 121.596 120.400 -0.021 0.000 2.097 319 K HA -0.166 4.154 4.320 0.000 0.000 0.206 319 K C 2.103 178.695 176.600 -0.012 0.000 1.049 319 K CA 1.569 57.848 56.287 -0.015 0.000 0.933 319 K CB -0.107 32.385 32.500 -0.014 0.000 0.717 319 K HN 0.187 nan 8.250 nan 0.000 0.442 320 E N 0.373 120.562 120.200 -0.019 0.000 2.072 320 E HA -0.116 4.235 4.350 0.000 0.000 0.191 320 E C 1.766 178.361 176.600 -0.008 0.000 0.985 320 E CA 1.199 57.589 56.400 -0.017 0.000 0.801 320 E CB -0.050 29.636 29.700 -0.025 0.000 0.750 320 E HN 0.136 nan 8.360 nan 0.000 0.452 321 V N 0.818 120.727 119.914 -0.008 0.000 2.392 321 V HA -0.257 3.864 4.120 0.000 0.000 0.249 321 V C 2.318 178.412 176.094 0.000 0.000 1.059 321 V CA 1.806 64.104 62.300 -0.004 0.000 1.051 321 V CB -0.455 31.364 31.823 -0.006 0.000 0.658 321 V HN 0.330 nan 8.190 nan 0.000 0.455 322 I N -0.785 119.785 120.570 -0.000 0.000 2.286 322 I HA -0.120 4.050 4.170 0.000 0.000 0.245 322 I C 2.623 178.748 176.117 0.014 0.000 1.104 322 I CA 1.225 62.528 61.300 0.005 0.000 1.397 322 I CB -0.265 37.736 38.000 0.003 0.000 1.072 322 I HN 0.204 nan 8.210 nan 0.000 0.417 323 R N 0.414 120.922 120.500 0.012 0.000 2.175 323 R HA 0.039 4.380 4.340 0.000 0.000 0.202 323 R C 2.035 178.346 176.300 0.017 0.000 1.018 323 R CA 0.353 56.465 56.100 0.019 0.000 1.029 323 R CB -0.433 29.879 30.300 0.019 0.000 0.959 323 R HN 0.270 nan 8.270 nan 0.000 0.480 324 K N 2.194 122.601 120.400 0.012 0.000 2.032 324 K HA -0.179 4.141 4.320 0.000 0.000 0.209 324 K C 2.039 178.651 176.600 0.019 0.000 1.048 324 K CA 1.844 58.139 56.287 0.014 0.000 0.927 324 K CB -0.012 32.493 32.500 0.008 0.000 0.712 324 K HN 0.114 nan 8.250 nan 0.000 0.441 325 R N -0.245 120.265 120.500 0.018 0.000 2.280 325 R HA -0.036 4.304 4.340 0.000 0.000 0.207 325 R C 1.065 177.379 176.300 0.023 0.000 1.043 325 R CA 1.187 57.299 56.100 0.020 0.000 1.006 325 R CB 0.097 30.408 30.300 0.018 0.000 0.885 325 R HN 0.051 nan 8.270 nan 0.000 0.467 326 E N 0.852 121.068 120.200 0.026 0.000 2.385 326 E HA 0.076 4.426 4.350 0.000 0.000 0.194 326 E C 1.682 178.280 176.600 -0.003 0.000 1.013 326 E CA 0.422 56.839 56.400 0.027 0.000 0.866 326 E CB -0.131 29.603 29.700 0.056 0.000 0.832 326 E HN 0.550 nan 8.360 nan 0.000 0.500 327 R N 0.565 121.066 120.500 0.002 0.000 2.091 327 R HA -0.159 4.181 4.340 0.000 0.000 0.238 327 R C 2.560 178.880 176.300 0.033 0.000 1.136 327 R CA 1.769 57.857 56.100 -0.020 0.000 0.959 327 R CB -0.247 30.081 30.300 0.047 0.000 0.856 327 R HN 0.355 nan 8.270 nan 0.000 0.437 328 E N 0.884 121.129 120.200 0.074 0.000 2.085 328 E HA -0.265 4.085 4.350 0.000 0.000 0.194 328 E C 1.914 178.525 176.600 0.019 0.000 0.994 328 E CA 1.557 58.008 56.400 0.085 0.000 0.801 328 E CB 0.112 29.837 29.700 0.041 0.000 0.743 328 E HN -0.001 nan 8.360 nan 0.000 0.453 329 K N 0.583 120.951 120.400 -0.053 0.000 2.026 329 K HA -0.122 4.199 4.320 0.000 0.000 0.208 329 K C 2.012 178.486 176.600 -0.210 0.000 1.048 329 K CA 1.315 57.508 56.287 -0.156 0.000 0.929 329 K CB -0.409 31.958 32.500 -0.222 0.000 0.713 329 K HN 0.159 nan 8.250 nan 0.000 0.439 330 L N 0.160 121.272 121.223 -0.185 0.000 2.042 330 L HA -0.228 4.112 4.340 0.000 0.000 0.210 330 L C 2.554 179.339 176.870 -0.141 0.000 1.076 330 L CA 1.414 56.145 54.840 -0.182 0.000 0.749 330 L CB -0.705 41.261 42.059 -0.155 0.000 0.893 330 L HN 0.405 nan 8.230 nan 0.000 0.432 331 H N -0.395 118.652 119.070 -0.039 0.000 2.421 331 H HA -0.091 4.465 4.556 0.000 0.000 0.298 331 H C 2.238 177.540 175.328 -0.044 0.000 1.087 331 H CA 1.439 57.473 56.048 -0.024 0.000 1.330 331 H CB -0.021 29.733 29.762 -0.013 0.000 1.388 331 H HN 0.380 nan 8.280 nan 0.000 0.526 332 A N 0.515 123.360 122.820 0.041 0.000 1.897 332 A HA -0.070 4.250 4.320 0.000 0.000 0.215 332 A C 2.844 180.396 177.584 -0.054 0.000 1.181 332 A CA 1.228 53.255 52.037 -0.016 0.000 0.620 332 A CB -0.738 18.232 19.000 -0.049 0.000 0.821 332 A HN 0.195 nan 8.150 nan 0.000 0.443 333 V N 1.114 120.966 119.914 -0.103 0.000 2.287 333 V HA -0.287 3.834 4.120 0.000 0.000 0.248 333 V C 2.518 178.579 176.094 -0.055 0.000 1.053 333 V CA 2.365 64.604 62.300 -0.102 0.000 1.027 333 V CB -1.087 30.651 31.823 -0.142 0.000 0.646 333 V HN 0.730 nan 8.190 nan 0.000 0.447 334 N N 0.769 119.452 118.700 -0.029 0.000 2.036 334 N HA -0.210 4.530 4.740 0.000 0.000 0.195 334 N C 1.754 177.258 175.510 -0.011 0.000 1.037 334 N CA 2.213 55.262 53.050 -0.002 0.000 0.855 334 N CB -0.468 38.049 38.487 0.049 0.000 1.033 334 N HN 0.434 nan 8.380 nan 0.000 0.423 335 A N 0.090 122.910 122.820 0.001 0.000 1.902 335 A HA -0.167 4.153 4.320 0.000 0.000 0.217 335 A C 2.202 179.760 177.584 -0.044 0.000 1.181 335 A CA 2.221 54.250 52.037 -0.012 0.000 0.623 335 A CB -1.239 17.758 19.000 -0.004 0.000 0.818 335 A HN 0.475 nan 8.150 nan 0.000 0.443 336 E N 0.122 120.291 120.200 -0.052 0.000 2.051 336 E HA -0.217 4.133 4.350 0.000 0.000 0.192 336 E C 1.904 178.445 176.600 -0.099 0.000 0.991 336 E CA 1.631 57.989 56.400 -0.069 0.000 0.799 336 E CB -0.530 29.131 29.700 -0.064 0.000 0.748 336 E HN 0.805 nan 8.360 nan 0.000 0.449 337 E N -0.658 119.479 120.200 -0.106 0.000 2.077 337 E HA -0.153 4.197 4.350 0.000 0.000 0.193 337 E C 2.435 178.917 176.600 -0.197 0.000 0.989 337 E CA 1.415 57.723 56.400 -0.154 0.000 0.800 337 E CB -0.367 29.244 29.700 -0.148 0.000 0.746 337 E HN 0.502 nan 8.360 nan 0.000 0.452 338 C N 1.109 120.318 119.300 -0.152 0.000 2.446 338 C HA -0.048 4.412 4.460 0.000 0.000 0.277 338 C C 2.365 177.230 174.990 -0.209 0.000 1.275 338 C CA 0.250 59.164 59.018 -0.174 0.000 1.727 338 C CB -1.021 26.674 27.740 -0.075 0.000 2.010 338 C HN 0.444 nan 8.230 nan 0.000 0.486 339 N N 1.148 119.760 118.700 -0.146 0.000 2.069 339 N HA -0.114 4.627 4.740 0.000 0.000 0.191 339 N C 1.706 177.109 175.510 -0.179 0.000 1.031 339 N CA 1.296 54.267 53.050 -0.133 0.000 0.852 339 N CB -0.683 37.751 38.487 -0.089 0.000 1.018 339 N HN 0.332 nan 8.380 nan 0.000 0.423 340 V N 1.078 120.876 119.914 -0.194 0.000 2.343 340 V HA -0.166 3.954 4.120 0.000 0.000 0.247 340 V C 2.333 178.232 176.094 -0.323 0.000 1.051 340 V CA 1.015 63.188 62.300 -0.212 0.000 1.036 340 V CB -0.480 31.229 31.823 -0.190 0.000 0.654 340 V HN 0.181 nan 8.190 nan 0.000 0.451 341 L N -0.211 120.731 121.223 -0.468 0.000 2.046 341 L HA -0.188 4.152 4.340 0.000 0.000 0.208 341 L C 2.542 178.770 176.870 -1.069 0.000 1.077 341 L CA 1.801 56.135 54.840 -0.844 0.000 0.747 341 L CB -0.972 40.489 42.059 -0.996 0.000 0.896 341 L HN 0.375 nan 8.230 nan 0.000 0.432 342 Q N -1.108 118.275 119.800 -0.695 0.000 2.096 342 Q HA -0.241 4.100 4.340 0.000 0.000 0.208 342 Q C 2.037 177.949 176.000 -0.148 0.000 0.993 342 Q CA 1.717 57.340 55.803 -0.300 0.000 0.862 342 Q CB -0.597 28.070 28.738 -0.119 0.000 0.915 342 Q HN 0.676 nan 8.270 nan 0.000 0.416 343 G N 0.449 109.145 108.800 -0.173 0.000 2.408 343 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 343 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 343 G C 1.407 176.257 174.900 -0.084 0.000 1.150 343 G CA 0.211 45.254 45.100 -0.094 0.000 0.776 343 G HN 0.100 nan 8.290 nan 0.000 0.542 344 R N 0.104 120.497 120.500 -0.178 0.000 2.081 344 R HA -0.048 4.292 4.340 0.000 0.000 0.235 344 R C 2.238 178.561 176.300 0.038 0.000 1.131 344 R CA 0.827 56.857 56.100 -0.117 0.000 0.960 344 R CB -0.880 29.293 30.300 -0.213 0.000 0.856 344 R HN 0.501 nan 8.270 nan 0.000 0.436 345 W N 1.002 122.290 121.300 -0.020 0.000 2.421 345 W HA -0.025 4.635 4.660 0.000 0.000 0.270 345 W C 1.573 178.086 176.519 -0.010 0.000 1.233 345 W CA 0.503 57.839 57.345 -0.014 0.000 1.226 345 W CB -0.544 28.903 29.460 -0.021 0.000 1.121 345 W HN 0.043 nan 8.180 nan 0.000 0.579 346 L N 0.615 121.949 121.223 0.184 0.000 2.628 346 L HA 0.088 4.428 4.340 0.000 0.000 0.229 346 L C 1.215 178.125 176.870 0.067 0.000 1.137 346 L CA 0.006 54.910 54.840 0.107 0.000 0.909 346 L CB -0.673 41.432 42.059 0.077 0.000 1.137 346 L HN -0.253 nan 8.230 nan 0.000 0.470 347 S N -2.202 113.538 115.700 0.067 0.000 2.646 347 S HA 0.381 4.851 4.470 0.000 0.000 0.276 347 S C 1.028 175.655 174.600 0.046 0.000 1.222 347 S CA -0.039 58.186 58.200 0.042 0.000 1.014 347 S CB 1.469 64.686 63.200 0.029 0.000 0.991 347 S HN 0.236 nan 8.310 nan 0.000 0.533 348 D N 0.887 121.306 120.400 0.032 0.000 2.123 348 D HA -0.126 4.515 4.640 0.000 0.000 0.196 348 D C 1.638 177.959 176.300 0.036 0.000 0.992 348 D CA 1.766 55.784 54.000 0.030 0.000 0.833 348 D CB -1.058 39.755 40.800 0.022 0.000 0.954 348 D HN 0.865 nan 8.370 nan 0.000 0.455 349 E N -0.918 119.303 120.200 0.035 0.000 2.097 349 E HA -0.144 4.206 4.350 0.000 0.000 0.196 349 E C 2.328 178.962 176.600 0.056 0.000 1.000 349 E CA 1.176 57.599 56.400 0.039 0.000 0.804 349 E CB -0.355 29.364 29.700 0.033 0.000 0.740 349 E HN 0.665 nan 8.360 nan 0.000 0.454 350 C N 0.104 119.449 119.300 0.074 0.000 2.462 350 C HA -0.143 4.317 4.460 0.000 0.000 0.278 350 C C 3.070 178.108 174.990 0.080 0.000 1.253 350 C CA 1.673 60.753 59.018 0.104 0.000 1.713 350 C CB -0.914 26.925 27.740 0.165 0.000 2.049 350 C HN 0.523 nan 8.230 nan 0.000 0.477 351 T N 0.480 115.073 114.554 0.064 0.000 2.701 351 T HA 0.020 4.371 4.350 0.000 0.000 0.263 351 T C 0.925 175.646 174.700 0.035 0.000 1.040 351 T CA 2.018 64.144 62.100 0.043 0.000 1.147 351 T CB -0.899 67.990 68.868 0.035 0.000 0.865 351 T HN 0.819 nan 8.240 nan 0.000 0.426 352 N N 0.000 118.721 118.700 0.034 0.000 1.763 352 N HA 0.000 4.740 4.740 0.000 0.000 0.220 352 N CA 0.000 53.067 53.050 0.028 0.000 0.885 352 N CB 0.000 38.502 38.487 0.024 0.000 1.341 352 N HN 0.000 nan 8.380 nan 0.000 0.667