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 3efy_1_B DATA FIRST_RESID 107 DATA SEQUENCE PSCGVTANAI MKLFLDKDGF SYCFENEQTL SLEQLQERLS CMPECKSFVL DATA SEQUENCE RVNDGALGHA YIVDIPKGEN SCRPAFLYQS DLGEGVTRKL RFEDWMTHKA DATA SEQUENCE LTPILLDDIC NYFSCMSQNK TDLEQIATLF DIDGNVKMLR KENIQYQKHD DATA SEQUENCE NFSFQLFEYD TDNIEKNIEI IKSLCSGAAA LE 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 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P C 0.000 177.297 177.300 -0.004 0.000 1.155 107 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 107 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 108 S N -0.472 115.223 115.700 -0.009 0.000 2.596 108 S HA 0.139 4.609 4.470 0.000 0.000 0.260 108 S C 1.521 176.125 174.600 0.006 0.000 1.336 108 S CA 0.117 58.318 58.200 0.000 0.000 0.993 108 S CB 0.203 63.399 63.200 -0.007 0.000 0.923 108 S HN 0.933 nan 8.310 nan 0.000 0.567 109 C N -0.009 119.316 119.300 0.042 0.000 2.422 109 C HA 0.194 4.654 4.460 0.000 0.000 0.279 109 C C 2.676 177.665 174.990 -0.002 0.000 1.305 109 C CA 0.552 59.622 59.018 0.087 0.000 1.757 109 C CB -2.113 25.777 27.740 0.250 0.000 1.962 109 C HN 0.969 nan 8.230 nan 0.000 0.499 110 G N 0.784 109.550 108.800 -0.057 0.000 2.394 110 G HA2 -0.009 3.951 3.960 0.000 0.000 0.215 110 G HA3 -0.009 3.951 3.960 0.000 0.000 0.215 110 G C 1.689 176.495 174.900 -0.157 0.000 1.165 110 G CA 1.144 46.145 45.100 -0.166 0.000 0.784 110 G HN 0.463 nan 8.290 nan 0.000 0.535 111 V N 1.114 120.971 119.914 -0.094 0.000 2.295 111 V HA -0.195 3.925 4.120 0.000 0.000 0.246 111 V C 3.175 179.216 176.094 -0.088 0.000 1.049 111 V CA 2.405 64.659 62.300 -0.076 0.000 1.024 111 V CB -0.912 30.880 31.823 -0.051 0.000 0.648 111 V HN 0.378 nan 8.190 nan 0.000 0.447 112 T N 0.367 114.862 114.554 -0.098 0.000 2.684 112 T HA -0.202 4.148 4.350 0.000 0.000 0.267 112 T C 2.069 176.701 174.700 -0.114 0.000 1.036 112 T CA 1.737 63.742 62.100 -0.159 0.000 1.148 112 T CB -0.503 68.264 68.868 -0.168 0.000 0.863 112 T HN 0.581 nan 8.240 nan 0.000 0.436 113 A N 2.597 125.378 122.820 -0.065 0.000 1.883 113 A HA -0.209 4.111 4.320 0.000 0.000 0.217 113 A C 2.240 179.789 177.584 -0.057 0.000 1.186 113 A CA 1.826 53.839 52.037 -0.040 0.000 0.624 113 A CB -0.755 18.193 19.000 -0.086 0.000 0.822 113 A HN 0.428 nan 8.150 nan 0.000 0.444 114 N N 0.517 119.176 118.700 -0.068 0.000 2.104 114 N HA -0.116 4.624 4.740 0.000 0.000 0.190 114 N C 1.826 177.347 175.510 0.018 0.000 1.024 114 N CA 1.676 54.754 53.050 0.046 0.000 0.853 114 N CB -0.680 37.859 38.487 0.087 0.000 1.008 114 N HN 0.495 nan 8.380 nan 0.000 0.424 115 A N 1.015 123.816 122.820 -0.031 0.000 1.930 115 A HA -0.027 4.293 4.320 0.000 0.000 0.217 115 A C 2.319 179.866 177.584 -0.061 0.000 1.175 115 A CA 0.805 52.811 52.037 -0.051 0.000 0.627 115 A CB -0.603 18.340 19.000 -0.095 0.000 0.815 115 A HN 0.215 nan 8.150 nan 0.000 0.443 116 I N -0.686 119.856 120.570 -0.046 0.000 2.252 116 I HA -0.262 3.909 4.170 0.000 0.000 0.245 116 I C 2.534 178.710 176.117 0.098 0.000 1.102 116 I CA 0.995 62.329 61.300 0.057 0.000 1.385 116 I CB -0.302 37.797 38.000 0.164 0.000 1.064 116 I HN 0.252 nan 8.210 nan 0.000 0.414 117 M N 0.566 120.104 119.600 -0.102 0.000 2.108 117 M HA -0.212 4.268 4.480 0.000 0.000 0.261 117 M C 2.207 178.311 176.300 -0.327 0.000 1.066 117 M CA 1.816 56.883 55.300 -0.389 0.000 1.107 117 M CB -1.080 30.871 32.600 -1.081 0.000 1.356 117 M HN 0.192 nan 8.290 nan 0.000 0.406 118 K N 0.095 120.373 120.400 -0.202 0.000 2.057 118 K HA -0.075 4.245 4.320 0.000 0.000 0.207 118 K C 2.082 178.661 176.600 -0.036 0.000 1.049 118 K CA 0.979 57.233 56.287 -0.056 0.000 0.931 118 K CB -0.297 32.210 32.500 0.011 0.000 0.714 118 K HN 0.301 nan 8.250 nan 0.000 0.440 119 L N -0.196 120.993 121.223 -0.057 0.000 2.042 119 L HA -0.183 4.157 4.340 0.000 0.000 0.210 119 L C 2.245 179.003 176.870 -0.186 0.000 1.076 119 L CA 1.362 56.121 54.840 -0.134 0.000 0.749 119 L CB -0.419 41.513 42.059 -0.211 0.000 0.893 119 L HN 0.094 nan 8.230 nan 0.000 0.432 120 F N -0.526 119.339 119.950 -0.140 0.000 2.259 120 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 120 F C 2.069 177.845 175.800 -0.039 0.000 1.088 120 F CA 1.127 59.038 58.000 -0.149 0.000 1.358 120 F CB -0.000 38.849 39.000 -0.251 0.000 1.040 120 F HN -0.058 nan 8.300 nan 0.000 0.505 121 L N -1.952 119.355 121.223 0.140 0.000 2.642 121 L HA 0.163 4.503 4.340 0.000 0.000 0.233 121 L C -0.235 176.802 176.870 0.277 0.000 1.077 121 L CA -0.202 54.753 54.840 0.191 0.000 0.879 121 L CB -0.135 41.991 42.059 0.111 0.000 1.151 121 L HN -0.255 nan 8.230 nan 0.000 0.495 122 D N 2.735 123.234 120.400 0.165 0.000 2.424 122 D HA 0.281 4.921 4.640 0.000 0.000 0.244 122 D C -0.031 176.352 176.300 0.139 0.000 1.134 122 D CA 0.573 54.654 54.000 0.135 0.000 0.881 122 D CB 0.810 41.627 40.800 0.029 0.000 1.191 122 D HN 0.223 nan 8.370 nan 0.000 0.445 123 K N -0.015 120.483 120.400 0.163 0.000 2.556 123 K HA 0.352 4.672 4.320 0.000 0.000 0.289 123 K C -1.333 175.334 176.600 0.112 0.000 1.040 123 K CA -0.986 55.376 56.287 0.125 0.000 0.894 123 K CB 0.784 33.369 32.500 0.141 0.000 1.547 123 K HN -0.081 nan 8.250 nan 0.000 0.417 124 D N 0.556 121.007 120.400 0.084 0.000 2.531 124 D HA 0.143 4.783 4.640 0.000 0.000 0.239 124 D C 1.156 177.518 176.300 0.102 0.000 1.144 124 D CA 2.432 56.475 54.000 0.072 0.000 0.869 124 D CB 0.484 41.317 40.800 0.055 0.000 1.160 124 D HN 0.856 nan 8.370 nan 0.000 0.484 125 G N 1.915 110.771 108.800 0.092 0.000 2.179 125 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 125 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 125 G C 0.092 175.115 174.900 0.205 0.000 0.977 125 G CA 0.281 45.452 45.100 0.118 0.000 0.641 125 G HN 0.494 nan 8.290 nan 0.000 0.533 126 F N 1.707 121.686 119.950 0.048 0.000 2.585 126 F HA 0.685 5.213 4.527 0.000 0.000 0.319 126 F C -0.600 175.238 175.800 0.064 0.000 1.165 126 F CA -0.933 57.105 58.000 0.063 0.000 0.949 126 F CB 2.104 41.154 39.000 0.083 0.000 1.218 126 F HN 0.028 nan 8.300 nan 0.000 0.453 127 S N 5.935 121.140 115.700 -0.825 0.000 2.596 127 S HA 0.261 4.731 4.470 0.000 0.000 0.318 127 S C -1.277 172.766 174.600 -0.928 0.000 1.097 127 S CA -0.482 57.322 58.200 -0.659 0.000 1.080 127 S CB 0.698 63.727 63.200 -0.286 0.000 0.991 127 S HN 0.627 nan 8.310 nan 0.000 0.471 128 Y N 2.682 122.494 120.300 -0.814 0.000 2.620 128 Y HA 0.263 4.813 4.550 0.000 0.000 0.330 128 Y C 0.011 175.799 175.900 -0.187 0.000 1.186 128 Y CA 0.040 57.894 58.100 -0.411 0.000 1.467 128 Y CB 0.340 38.707 38.460 -0.155 0.000 1.262 128 Y HN 0.687 nan 8.280 nan 0.000 0.550 129 C N 9.259 128.128 119.300 -0.720 0.000 2.571 129 C HA 0.174 4.634 4.460 0.000 0.000 0.343 129 C C 0.990 175.637 174.990 -0.571 0.000 1.082 129 C CA -1.244 57.499 59.018 -0.458 0.000 1.339 129 C CB -1.577 26.019 27.740 -0.240 0.000 1.893 129 C HN 1.066 nan 8.230 nan 0.000 0.445 130 F N 3.715 123.311 119.950 -0.589 0.000 2.087 130 F HA -0.163 4.364 4.527 0.000 0.000 0.299 130 F C 1.897 177.608 175.800 -0.148 0.000 1.100 130 F CA 2.466 60.285 58.000 -0.300 0.000 1.226 130 F CB 0.012 39.023 39.000 0.019 0.000 0.983 130 F HN 0.763 nan 8.300 nan 0.000 0.479 131 E N -0.476 119.521 120.200 -0.339 0.000 2.338 131 E HA -0.171 4.179 4.350 0.000 0.000 0.197 131 E C 1.179 177.598 176.600 -0.302 0.000 1.007 131 E CA 0.872 57.035 56.400 -0.396 0.000 0.849 131 E CB -0.216 29.398 29.700 -0.143 0.000 0.774 131 E HN 0.507 nan 8.360 nan 0.000 0.506 132 N N 0.195 118.749 118.700 -0.242 0.000 2.282 132 N HA 0.009 4.749 4.740 0.000 0.000 0.185 132 N C 0.119 175.571 175.510 -0.097 0.000 1.099 132 N CA 0.352 53.315 53.050 -0.145 0.000 0.878 132 N CB 0.513 38.938 38.487 -0.103 0.000 0.993 132 N HN 0.054 nan 8.380 nan 0.000 0.481 133 E N 0.979 121.111 120.200 -0.114 0.000 2.314 133 E HA 0.165 4.515 4.350 0.000 0.000 0.262 133 E C 0.364 176.970 176.600 0.011 0.000 1.093 133 E CA -0.283 56.148 56.400 0.052 0.000 0.908 133 E CB 0.763 30.613 29.700 0.250 0.000 1.091 133 E HN 0.035 nan 8.360 nan 0.000 0.425 134 Q N 0.912 120.734 119.800 0.038 0.000 2.352 134 Q HA 0.182 4.522 4.340 0.000 0.000 0.260 134 Q C 0.073 176.072 176.000 -0.002 0.000 0.976 134 Q CA 0.049 55.844 55.803 -0.015 0.000 0.881 134 Q CB 0.742 29.457 28.738 -0.039 0.000 1.235 134 Q HN 0.606 nan 8.270 nan 0.000 0.419 135 T N -0.646 113.903 114.554 -0.009 0.000 2.918 135 T HA 0.790 5.140 4.350 0.000 0.000 0.286 135 T C -0.031 174.689 174.700 0.033 0.000 1.026 135 T CA -0.818 61.298 62.100 0.027 0.000 1.031 135 T CB 0.908 69.779 68.868 0.005 0.000 1.046 135 T HN 0.373 nan 8.240 nan 0.000 0.479 136 L N 2.227 123.502 121.223 0.087 0.000 2.342 136 L HA 0.598 4.938 4.340 0.000 0.000 0.271 136 L C 0.827 177.805 176.870 0.180 0.000 1.008 136 L CA -1.143 53.754 54.840 0.096 0.000 0.818 136 L CB 2.330 44.435 42.059 0.076 0.000 1.296 136 L HN 1.006 nan 8.230 nan 0.000 0.427 137 S N 0.989 116.768 115.700 0.131 0.000 2.634 137 S HA 0.178 4.648 4.470 0.000 0.000 0.261 137 S C 0.813 175.549 174.600 0.227 0.000 1.271 137 S CA -0.588 57.716 58.200 0.173 0.000 0.985 137 S CB 0.981 64.236 63.200 0.092 0.000 0.968 137 S HN 0.579 nan 8.310 nan 0.000 0.568 138 L N 0.848 122.230 121.223 0.264 0.000 2.042 138 L HA -0.042 4.298 4.340 0.000 0.000 0.210 138 L C 2.594 179.461 176.870 -0.006 0.000 1.076 138 L CA 2.334 57.256 54.840 0.137 0.000 0.749 138 L CB -1.240 40.917 42.059 0.164 0.000 0.893 138 L HN 1.014 nan 8.230 nan 0.000 0.432 139 E N -1.089 119.131 120.200 0.033 0.000 2.058 139 E HA -0.287 4.063 4.350 0.000 0.000 0.194 139 E C 2.112 178.695 176.600 -0.029 0.000 0.997 139 E CA 1.585 57.986 56.400 0.002 0.000 0.801 139 E CB -0.121 29.591 29.700 0.019 0.000 0.746 139 E HN 0.690 nan 8.360 nan 0.000 0.450 140 Q N 0.062 119.850 119.800 -0.020 0.000 2.084 140 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 140 Q C 2.367 178.314 176.000 -0.089 0.000 0.978 140 Q CA 1.224 57.002 55.803 -0.041 0.000 0.844 140 Q CB -0.172 28.554 28.738 -0.020 0.000 0.898 140 Q HN 0.274 nan 8.270 nan 0.000 0.426 141 L N 1.162 122.304 121.223 -0.135 0.000 2.012 141 L HA -0.265 4.075 4.340 0.000 0.000 0.210 141 L C 2.108 178.849 176.870 -0.215 0.000 1.073 141 L CA 1.894 56.582 54.840 -0.254 0.000 0.748 141 L CB -0.399 41.314 42.059 -0.578 0.000 0.891 141 L HN 0.190 nan 8.230 nan 0.000 0.431 142 Q N -0.832 118.867 119.800 -0.168 0.000 2.135 142 Q HA -0.278 4.062 4.340 0.000 0.000 0.204 142 Q C 2.189 178.129 176.000 -0.101 0.000 0.981 142 Q CA 1.942 57.673 55.803 -0.119 0.000 0.856 142 Q CB -0.208 28.484 28.738 -0.077 0.000 0.902 142 Q HN 0.686 nan 8.270 nan 0.000 0.425 143 E N 0.301 120.446 120.200 -0.091 0.000 2.047 143 E HA -0.195 4.155 4.350 0.000 0.000 0.191 143 E C 1.931 178.471 176.600 -0.100 0.000 0.987 143 E CA 0.681 57.034 56.400 -0.078 0.000 0.799 143 E CB 0.246 29.909 29.700 -0.062 0.000 0.752 143 E HN 0.136 nan 8.360 nan 0.000 0.449 144 R N 0.388 120.811 120.500 -0.128 0.000 2.096 144 R HA -0.084 4.256 4.340 0.000 0.000 0.235 144 R C 2.488 178.662 176.300 -0.211 0.000 1.127 144 R CA 0.815 56.815 56.100 -0.166 0.000 0.968 144 R CB -0.880 29.305 30.300 -0.193 0.000 0.861 144 R HN 0.344 nan 8.270 nan 0.000 0.440 145 L N 1.222 122.325 121.223 -0.199 0.000 2.141 145 L HA -0.099 4.241 4.340 0.000 0.000 0.209 145 L C 2.385 179.171 176.870 -0.140 0.000 1.094 145 L CA 1.455 56.178 54.840 -0.196 0.000 0.763 145 L CB -0.573 41.390 42.059 -0.159 0.000 0.908 145 L HN 0.244 nan 8.230 nan 0.000 0.437 146 S N -1.630 114.004 115.700 -0.109 0.000 2.474 146 S HA -0.128 4.342 4.470 0.000 0.000 0.235 146 S C 1.507 176.066 174.600 -0.067 0.000 0.997 146 S CA 0.640 58.795 58.200 -0.076 0.000 0.949 146 S CB -0.527 62.636 63.200 -0.061 0.000 0.766 146 S HN 0.467 nan 8.310 nan 0.000 0.517 147 C N 1.131 120.380 119.300 -0.084 0.000 3.000 147 C HA 0.508 4.968 4.460 0.000 0.000 0.286 147 C C 0.572 175.524 174.990 -0.063 0.000 1.343 147 C CA -0.910 58.071 59.018 -0.062 0.000 1.742 147 C CB -1.586 26.120 27.740 -0.058 0.000 2.200 147 C HN 0.657 nan 8.230 nan 0.000 0.621 148 M N 3.777 123.315 119.600 -0.104 0.000 2.217 148 M HA 0.231 4.711 4.480 0.000 0.000 0.352 148 M C -2.143 174.179 176.300 0.036 0.000 1.376 148 M CA -0.789 54.448 55.300 -0.106 0.000 1.107 148 M CB 0.787 33.252 32.600 -0.225 0.000 1.723 148 M HN 0.017 nan 8.290 nan 0.000 0.461 149 P HA 0.158 nan 4.420 nan 0.000 0.276 149 P C -0.641 176.731 177.300 0.120 0.000 1.244 149 P CA -0.138 63.025 63.100 0.105 0.000 0.801 149 P CB 0.514 32.275 31.700 0.102 0.000 1.006 150 E N 0.220 120.462 120.200 0.070 0.000 2.204 150 E HA -0.112 4.238 4.350 0.000 0.000 0.194 150 E C 1.135 177.765 176.600 0.050 0.000 0.989 150 E CA 1.262 57.698 56.400 0.060 0.000 0.824 150 E CB -0.246 29.476 29.700 0.037 0.000 0.756 150 E HN 0.543 nan 8.360 nan 0.000 0.477 151 C N 0.269 119.591 119.300 0.036 0.000 2.625 151 C HA 0.364 4.824 4.460 0.000 0.000 0.285 151 C C 0.576 175.543 174.990 -0.038 0.000 1.279 151 C CA -0.871 58.149 59.018 0.003 0.000 1.698 151 C CB -1.065 26.675 27.740 0.001 0.000 1.821 151 C HN -0.061 nan 8.230 nan 0.000 0.600 152 K N 1.437 121.814 120.400 -0.038 0.000 2.385 152 K HA 0.594 4.914 4.320 0.000 0.000 0.248 152 K C -0.494 175.922 176.600 -0.308 0.000 0.955 152 K CA 0.008 56.156 56.287 -0.233 0.000 0.816 152 K CB 2.346 34.661 32.500 -0.308 0.000 1.250 152 K HN 0.410 nan 8.250 nan 0.000 0.434 153 S N 1.113 116.453 115.700 -0.599 0.000 2.501 153 S HA 0.716 5.186 4.470 0.000 0.000 0.301 153 S C -0.732 173.352 174.600 -0.859 0.000 1.096 153 S CA -0.771 57.077 58.200 -0.587 0.000 1.063 153 S CB 0.526 63.221 63.200 -0.843 0.000 1.042 153 S HN 0.377 nan 8.310 nan 0.000 0.494 154 F N 0.220 120.164 119.950 -0.011 0.000 2.588 154 F HA 0.692 5.219 4.527 -0.000 0.000 0.314 154 F C -0.312 175.685 175.800 0.329 0.000 1.069 154 F CA -1.115 56.992 58.000 0.179 0.000 0.931 154 F CB 2.112 41.175 39.000 0.104 0.000 1.260 154 F HN 0.550 nan 8.300 nan 0.000 0.465 155 V N 3.923 124.100 119.914 0.439 0.000 2.540 155 V HA 0.689 4.809 4.120 0.000 0.000 0.302 155 V C -1.700 174.513 176.094 0.198 0.000 1.035 155 V CA -0.696 61.663 62.300 0.100 0.000 0.873 155 V CB 1.763 33.338 31.823 -0.414 0.000 0.992 155 V HN 0.629 nan 8.190 nan 0.000 0.428 156 L N 7.287 128.601 121.223 0.152 0.000 2.319 156 L HA 0.630 4.970 4.340 0.000 0.000 0.281 156 L C -0.189 176.792 176.870 0.184 0.000 1.005 156 L CA -0.152 54.807 54.840 0.197 0.000 0.828 156 L CB 1.399 43.568 42.059 0.184 0.000 1.227 156 L HN 0.755 nan 8.230 nan 0.000 0.415 157 R N 4.393 125.022 120.500 0.215 0.000 2.254 157 R HA 0.626 4.966 4.340 0.000 0.000 0.318 157 R C -1.540 174.826 176.300 0.109 0.000 1.031 157 R CA -0.534 55.654 56.100 0.146 0.000 0.905 157 R CB 1.070 31.488 30.300 0.197 0.000 1.050 157 R HN 0.567 nan 8.270 nan 0.000 0.456 158 V N 5.125 124.980 119.914 -0.099 0.000 2.370 158 V HA 0.213 4.333 4.120 0.000 0.000 0.283 158 V C 0.109 175.927 176.094 -0.461 0.000 1.023 158 V CA -0.722 61.386 62.300 -0.319 0.000 0.857 158 V CB 1.379 32.912 31.823 -0.482 0.000 0.985 158 V HN 0.789 nan 8.190 nan 0.000 0.443 159 N N 3.482 121.958 118.700 -0.373 0.000 2.589 159 N HA 0.148 4.888 4.740 0.000 0.000 0.232 159 N C -1.118 174.203 175.510 -0.315 0.000 1.015 159 N CA -0.323 52.561 53.050 -0.278 0.000 0.931 159 N CB 0.627 39.046 38.487 -0.113 0.000 1.150 159 N HN 0.682 nan 8.380 nan 0.000 0.512 160 D N 2.761 122.987 120.400 -0.290 0.000 2.479 160 D HA 0.184 4.824 4.640 0.000 0.000 0.218 160 D C 1.154 177.284 176.300 -0.283 0.000 1.131 160 D CA -0.396 53.423 54.000 -0.301 0.000 0.916 160 D CB 0.821 41.686 40.800 0.107 0.000 1.022 160 D HN 0.698 nan 8.370 nan 0.000 0.515 161 G N 2.443 111.004 108.800 -0.398 0.000 2.448 161 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 161 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 161 G C 1.347 176.125 174.900 -0.203 0.000 1.135 161 G CA 0.766 45.717 45.100 -0.249 0.000 0.784 161 G HN 0.541 nan 8.290 nan 0.000 0.543 162 A N 0.488 123.148 122.820 -0.268 0.000 1.854 162 A HA 0.148 4.468 4.320 0.000 0.000 0.214 162 A C 2.271 179.840 177.584 -0.024 0.000 1.192 162 A CA 1.326 53.304 52.037 -0.098 0.000 0.611 162 A CB -0.444 18.531 19.000 -0.041 0.000 0.832 162 A HN 0.323 nan 8.150 nan 0.000 0.442 163 L N -1.183 120.034 121.223 -0.010 0.000 2.156 163 L HA 0.188 4.528 4.340 0.000 0.000 0.208 163 L C 1.559 178.435 176.870 0.009 0.000 1.095 163 L CA 1.846 56.698 54.840 0.020 0.000 0.770 163 L CB -0.347 41.733 42.059 0.034 0.000 0.914 163 L HN 0.814 nan 8.230 nan 0.000 0.439 164 G N -1.482 107.329 108.800 0.019 0.000 2.167 164 G HA2 -0.228 3.732 3.960 0.000 0.000 0.194 164 G HA3 -0.228 3.732 3.960 0.000 0.000 0.194 164 G C -0.222 174.736 174.900 0.097 0.000 1.027 164 G CA 0.109 45.219 45.100 0.018 0.000 0.717 164 G HN 0.571 nan 8.290 nan 0.000 0.501 165 H N -0.403 118.637 119.070 -0.050 0.000 3.026 165 H HA 0.756 5.312 4.556 0.000 0.000 0.352 165 H C -0.310 175.027 175.328 0.014 0.000 1.090 165 H CA 0.355 56.400 56.048 -0.005 0.000 1.268 165 H CB 1.352 31.107 29.762 -0.012 0.000 1.816 165 H HN 0.831 nan 8.280 nan 0.000 0.518 166 A N 3.907 126.613 122.820 -0.189 0.000 2.306 166 A HA 0.746 5.066 4.320 0.000 0.000 0.330 166 A C -1.485 175.913 177.584 -0.310 0.000 1.146 166 A CA -0.292 51.538 52.037 -0.346 0.000 0.827 166 A CB 0.536 19.378 19.000 -0.264 0.000 1.178 166 A HN 0.719 nan 8.150 nan 0.000 0.490 167 Y N -0.960 119.238 120.300 -0.171 0.000 2.750 167 Y HA 0.728 5.278 4.550 0.000 0.000 0.335 167 Y C -1.237 174.716 175.900 0.089 0.000 1.252 167 Y CA -1.690 56.383 58.100 -0.044 0.000 1.064 167 Y CB 0.803 39.229 38.460 -0.057 0.000 1.321 167 Y HN 0.398 nan 8.280 nan 0.000 0.451 168 I N 2.444 123.216 120.570 0.336 0.000 2.474 168 I HA 0.523 4.693 4.170 0.000 0.000 0.294 168 I C -0.874 175.359 176.117 0.193 0.000 1.005 168 I CA -1.139 60.303 61.300 0.236 0.000 1.113 168 I CB 1.663 39.836 38.000 0.289 0.000 1.289 168 I HN 0.550 nan 8.210 nan 0.000 0.436 169 V N 4.720 124.726 119.914 0.153 0.000 2.409 169 V HA 0.311 4.431 4.120 0.000 0.000 0.291 169 V C -0.397 175.709 176.094 0.020 0.000 1.020 169 V CA -0.593 61.763 62.300 0.093 0.000 0.848 169 V CB 1.962 33.921 31.823 0.226 0.000 0.990 169 V HN 0.660 nan 8.190 nan 0.000 0.430 170 D N 4.969 125.334 120.400 -0.058 0.000 2.280 170 D HA 0.440 5.080 4.640 0.000 0.000 0.236 170 D C -0.523 175.923 176.300 0.244 0.000 1.082 170 D CA -0.273 53.774 54.000 0.078 0.000 0.834 170 D CB 1.310 42.180 40.800 0.117 0.000 1.100 170 D HN 0.455 nan 8.370 nan 0.000 0.486 171 I N 5.984 126.739 120.570 0.308 0.000 2.412 171 I HA 0.261 4.431 4.170 0.000 0.000 0.279 171 I C -2.129 174.177 176.117 0.315 0.000 1.063 171 I CA -1.967 59.504 61.300 0.285 0.000 1.193 171 I CB 1.499 39.652 38.000 0.256 0.000 1.370 171 I HN 0.138 nan 8.210 nan 0.000 0.479 172 P HA 0.122 nan 4.420 nan 0.000 0.274 172 P C -0.571 176.808 177.300 0.132 0.000 1.260 172 P CA -0.579 62.664 63.100 0.237 0.000 0.793 172 P CB 0.520 32.401 31.700 0.302 0.000 1.048 173 K N 0.403 120.834 120.400 0.052 0.000 2.524 173 K HA 0.414 4.734 4.320 0.000 0.000 0.279 173 K C 0.615 177.258 176.600 0.073 0.000 0.993 173 K CA 0.742 57.053 56.287 0.040 0.000 1.030 173 K CB -0.445 32.058 32.500 0.005 0.000 0.891 173 K HN 0.747 nan 8.250 nan 0.000 0.488 174 G N 1.639 110.479 108.800 0.066 0.000 2.356 174 G HA2 0.074 4.034 3.960 0.000 0.000 0.294 174 G HA3 0.074 4.034 3.960 0.000 0.000 0.294 174 G C -1.582 173.345 174.900 0.044 0.000 1.423 174 G CA -0.888 44.247 45.100 0.058 0.000 0.806 174 G HN 0.498 nan 8.290 nan 0.000 0.527 175 E N -0.347 119.871 120.200 0.031 0.000 2.338 175 E HA 0.120 4.470 4.350 0.000 0.000 0.272 175 E C 0.809 177.418 176.600 0.015 0.000 1.029 175 E CA -0.181 56.231 56.400 0.020 0.000 0.872 175 E CB 1.324 31.031 29.700 0.013 0.000 1.015 175 E HN 0.522 nan 8.360 nan 0.000 0.417 176 N N 0.556 119.262 118.700 0.011 0.000 2.381 176 N HA -0.109 4.631 4.740 0.000 0.000 0.182 176 N C 0.135 175.641 175.510 -0.007 0.000 1.025 176 N CA 0.246 53.298 53.050 0.002 0.000 0.888 176 N CB 0.225 38.712 38.487 0.000 0.000 0.965 176 N HN 0.284 nan 8.380 nan 0.000 0.438 177 S N 0.133 115.830 115.700 -0.006 0.000 2.448 177 S HA 0.213 4.683 4.470 0.000 0.000 0.279 177 S C 0.631 175.223 174.600 -0.014 0.000 1.195 177 S CA -0.778 57.415 58.200 -0.011 0.000 1.051 177 S CB 0.608 63.803 63.200 -0.009 0.000 0.948 177 S HN 0.340 nan 8.310 nan 0.000 0.493 178 C N 1.861 121.147 119.300 -0.022 0.000 4.350 178 C HA -0.131 4.329 4.460 0.000 0.000 0.302 178 C C 0.836 175.807 174.990 -0.032 0.000 1.390 178 C CA 0.519 59.518 59.018 -0.031 0.000 2.016 178 C CB -2.866 24.857 27.740 -0.029 0.000 1.271 178 C HN 1.044 nan 8.230 nan 0.000 0.760 179 R N 1.734 122.219 120.500 -0.026 0.000 2.486 179 R HA 0.225 4.565 4.340 0.000 0.000 0.303 179 R C -1.867 174.408 176.300 -0.043 0.000 0.958 179 R CA 0.091 56.180 56.100 -0.018 0.000 1.077 179 R CB 0.529 30.824 30.300 -0.008 0.000 0.921 179 R HN 0.360 nan 8.270 nan 0.000 0.406 180 P HA 0.328 nan 4.420 nan 0.000 0.279 180 P C -1.485 175.742 177.300 -0.122 0.000 1.252 180 P CA -0.473 62.553 63.100 -0.124 0.000 0.811 180 P CB 1.856 33.476 31.700 -0.133 0.000 1.035 181 A N 0.802 123.464 122.820 -0.263 0.000 2.593 181 A HA 0.822 5.142 4.320 0.000 0.000 0.290 181 A C -1.756 175.543 177.584 -0.475 0.000 1.126 181 A CA -0.465 51.462 52.037 -0.183 0.000 0.695 181 A CB 0.906 19.866 19.000 -0.067 0.000 1.290 181 A HN 0.338 nan 8.150 nan 0.000 0.414 182 F N -0.353 119.562 119.950 -0.058 0.000 2.551 182 F HA 0.655 5.182 4.527 -0.001 0.000 0.316 182 F C -0.385 175.225 175.800 -0.316 0.000 1.089 182 F CA -0.684 57.240 58.000 -0.127 0.000 0.915 182 F CB 2.244 41.212 39.000 -0.052 0.000 1.186 182 F HN 0.459 nan 8.300 nan 0.000 0.456 183 L N 3.871 125.105 121.223 0.018 0.000 2.313 183 L HA 0.605 4.945 4.340 0.000 0.000 0.283 183 L C -1.782 175.317 176.870 0.381 0.000 1.013 183 L CA -0.665 54.220 54.840 0.075 0.000 0.816 183 L CB 0.563 42.716 42.059 0.157 0.000 1.236 183 L HN 0.381 nan 8.230 nan 0.000 0.419 184 Y N 3.622 124.205 120.300 0.472 0.000 2.364 184 Y HA 0.746 5.296 4.550 -0.000 0.000 0.340 184 Y C -0.200 175.899 175.900 0.332 0.000 0.975 184 Y CA -0.927 57.473 58.100 0.500 0.000 1.089 184 Y CB 1.465 40.218 38.460 0.488 0.000 1.192 184 Y HN 0.693 nan 8.280 nan 0.000 0.454 185 Q N 0.213 120.219 119.800 0.342 0.000 2.633 185 Q HA 0.805 5.145 4.340 0.000 0.000 0.289 185 Q C -1.448 174.723 176.000 0.286 0.000 0.940 185 Q CA -1.142 54.786 55.803 0.209 0.000 0.785 185 Q CB 2.188 30.896 28.738 -0.050 0.000 1.467 185 Q HN 0.580 nan 8.270 nan 0.000 0.401 186 S N -0.049 115.827 115.700 0.294 0.000 2.704 186 S HA 0.821 5.291 4.470 0.000 0.000 0.296 186 S C -1.326 173.371 174.600 0.162 0.000 1.138 186 S CA -0.557 57.787 58.200 0.240 0.000 0.875 186 S CB 2.248 65.597 63.200 0.247 0.000 1.151 186 S HN 0.708 nan 8.310 nan 0.000 0.500 187 D N -0.087 120.347 120.400 0.058 0.000 2.966 187 D HA 0.295 4.935 4.640 0.000 0.000 0.222 187 D C 0.333 176.614 176.300 -0.032 0.000 1.292 187 D CA -0.483 53.481 54.000 -0.060 0.000 0.907 187 D CB 1.704 42.359 40.800 -0.243 0.000 1.621 187 D HN 0.542 nan 8.370 nan 0.000 0.557 188 L N 2.162 123.365 121.223 -0.032 0.000 2.395 188 L HA 0.164 4.504 4.340 0.000 0.000 0.218 188 L C 1.585 178.432 176.870 -0.038 0.000 1.130 188 L CA 0.929 55.757 54.840 -0.020 0.000 0.826 188 L CB -0.144 41.908 42.059 -0.011 0.000 0.941 188 L HN 0.804 nan 8.230 nan 0.000 0.451 189 G N 0.451 109.206 108.800 -0.075 0.000 2.137 189 G HA2 -0.269 3.691 3.960 0.000 0.000 0.237 189 G HA3 -0.269 3.691 3.960 0.000 0.000 0.237 189 G C 0.506 175.371 174.900 -0.058 0.000 1.002 189 G CA 0.378 45.433 45.100 -0.074 0.000 0.702 189 G HN 0.480 nan 8.290 nan 0.000 0.515 190 E N -0.448 119.718 120.200 -0.057 0.000 2.447 190 E HA 0.326 4.676 4.350 0.000 0.000 0.195 190 E C 1.960 178.533 176.600 -0.044 0.000 1.028 190 E CA 0.411 56.787 56.400 -0.041 0.000 0.876 190 E CB 0.401 30.084 29.700 -0.029 0.000 0.885 190 E HN 0.577 nan 8.360 nan 0.000 0.500 191 G N 0.016 108.775 108.800 -0.067 0.000 2.940 191 G HA2 0.156 4.116 3.960 0.000 0.000 0.164 191 G HA3 0.156 4.116 3.960 0.000 0.000 0.164 191 G C 1.042 175.902 174.900 -0.065 0.000 1.326 191 G CA -0.430 44.633 45.100 -0.061 0.000 1.020 191 G HN -0.038 nan 8.290 nan 0.000 0.586 192 V N 0.898 120.772 119.914 -0.066 0.000 2.343 192 V HA -0.038 4.082 4.120 0.000 0.000 0.247 192 V C 1.875 177.926 176.094 -0.073 0.000 1.051 192 V CA 2.013 64.282 62.300 -0.052 0.000 1.036 192 V CB -1.217 30.586 31.823 -0.034 0.000 0.654 192 V HN 0.779 nan 8.190 nan 0.000 0.451 193 T N 0.316 114.789 114.554 -0.134 0.000 2.899 193 T HA 0.499 4.849 4.350 0.000 0.000 0.284 193 T C 0.053 174.677 174.700 -0.126 0.000 1.004 193 T CA -0.822 61.192 62.100 -0.143 0.000 1.043 193 T CB 1.219 69.932 68.868 -0.259 0.000 1.013 193 T HN 0.592 nan 8.240 nan 0.000 0.518 194 R N 0.815 121.266 120.500 -0.081 0.000 2.577 194 R HA 0.388 4.728 4.340 0.000 0.000 0.269 194 R C 0.123 176.385 176.300 -0.063 0.000 1.084 194 R CA -1.094 54.973 56.100 -0.055 0.000 1.163 194 R CB 0.571 30.859 30.300 -0.020 0.000 1.100 194 R HN 0.708 nan 8.270 nan 0.000 0.547 195 K N 0.999 121.377 120.400 -0.037 0.000 2.489 195 K HA 0.032 4.352 4.320 0.000 0.000 0.278 195 K C -1.166 175.438 176.600 0.007 0.000 1.000 195 K CA -0.051 56.222 56.287 -0.022 0.000 1.012 195 K CB 0.337 32.834 32.500 -0.005 0.000 0.903 195 K HN 0.494 nan 8.250 nan 0.000 0.485 196 L N 4.524 125.762 121.223 0.026 0.000 2.580 196 L HA 0.332 4.672 4.340 0.000 0.000 0.266 196 L C -1.171 175.773 176.870 0.124 0.000 0.955 196 L CA -0.276 54.611 54.840 0.078 0.000 0.886 196 L CB 1.585 43.679 42.059 0.059 0.000 1.263 196 L HN 0.640 nan 8.230 nan 0.000 0.406 197 R N 3.510 124.098 120.500 0.148 0.000 2.438 197 R HA 0.178 4.518 4.340 0.000 0.000 0.287 197 R C 0.664 177.133 176.300 0.282 0.000 1.077 197 R CA -0.260 55.953 56.100 0.187 0.000 1.034 197 R CB 0.578 30.968 30.300 0.150 0.000 0.993 197 R HN 0.701 nan 8.270 nan 0.000 0.459 198 F N 2.628 122.668 119.950 0.149 0.000 2.120 198 F HA -0.289 4.238 4.527 0.000 0.000 0.300 198 F C 2.226 178.150 175.800 0.208 0.000 1.095 198 F CA 2.146 60.263 58.000 0.195 0.000 1.249 198 F CB -0.008 39.073 39.000 0.135 0.000 0.995 198 F HN 0.675 nan 8.300 nan 0.000 0.480 199 E N -0.216 120.115 120.200 0.217 0.000 2.085 199 E HA -0.251 4.099 4.350 0.000 0.000 0.194 199 E C 1.807 178.450 176.600 0.071 0.000 0.994 199 E CA 1.707 58.158 56.400 0.084 0.000 0.801 199 E CB -0.188 29.585 29.700 0.121 0.000 0.743 199 E HN 0.444 nan 8.360 nan 0.000 0.453 200 D N 0.066 120.559 120.400 0.153 0.000 2.103 200 D HA -0.177 4.463 4.640 0.000 0.000 0.199 200 D C 1.548 177.999 176.300 0.252 0.000 0.978 200 D CA 0.674 54.799 54.000 0.209 0.000 0.829 200 D CB -0.698 40.194 40.800 0.153 0.000 0.981 200 D HN 0.421 nan 8.370 nan 0.000 0.464 201 W N 1.093 122.420 121.300 0.044 0.000 2.335 201 W HA -0.186 4.475 4.660 0.001 0.000 0.311 201 W C 1.538 178.044 176.519 -0.022 0.000 1.213 201 W CA 0.923 58.287 57.345 0.031 0.000 1.274 201 W CB -0.030 29.455 29.460 0.042 0.000 1.148 201 W HN -0.056 nan 8.180 nan 0.000 0.498 202 M N 0.605 120.117 119.600 -0.146 0.000 2.492 202 M HA -0.061 4.419 4.480 0.000 0.000 0.262 202 M C 1.748 177.897 176.300 -0.252 0.000 1.090 202 M CA 1.732 56.853 55.300 -0.299 0.000 1.110 202 M CB -1.729 30.533 32.600 -0.563 0.000 1.407 202 M HN 0.049 nan 8.290 nan 0.000 0.470 203 T N -3.773 110.659 114.554 -0.204 0.000 3.086 203 T HA 0.128 4.478 4.350 0.000 0.000 0.250 203 T C 0.893 175.238 174.700 -0.591 0.000 1.074 203 T CA 0.330 62.233 62.100 -0.329 0.000 0.988 203 T CB 0.048 68.740 68.868 -0.295 0.000 0.988 203 T HN 0.358 nan 8.240 nan 0.000 0.530 204 H N 0.350 119.291 119.070 -0.216 0.000 5.214 204 H HA 0.487 5.043 4.556 0.000 0.000 0.090 204 H C 1.744 176.857 175.328 -0.359 0.000 1.307 204 H CA -0.385 55.527 56.048 -0.227 0.000 0.450 204 H CB 0.139 29.795 29.762 -0.177 0.000 1.651 204 H HN 0.010 nan 8.280 nan 0.000 0.136 205 K N 0.990 121.141 120.400 -0.415 0.000 2.147 205 K HA -0.040 4.280 4.320 0.000 0.000 0.205 205 K C 1.986 178.177 176.600 -0.681 0.000 1.049 205 K CA 1.056 56.973 56.287 -0.618 0.000 0.936 205 K CB -0.150 31.823 32.500 -0.879 0.000 0.722 205 K HN 0.373 nan 8.250 nan 0.000 0.446 206 A N 0.841 123.116 122.820 -0.909 0.000 2.019 206 A HA -0.112 4.208 4.320 0.000 0.000 0.219 206 A C 1.905 179.498 177.584 0.015 0.000 1.164 206 A CA 1.132 52.953 52.037 -0.361 0.000 0.644 206 A CB -0.487 18.384 19.000 -0.215 0.000 0.805 206 A HN 0.324 nan 8.150 nan 0.000 0.449 207 L N -0.429 120.749 121.223 -0.075 0.000 2.376 207 L HA -0.032 4.308 4.340 0.000 0.000 0.219 207 L C 0.442 177.413 176.870 0.167 0.000 1.133 207 L CA 0.424 55.287 54.840 0.040 0.000 0.816 207 L CB -0.468 41.557 42.059 -0.057 0.000 0.933 207 L HN 0.158 nan 8.230 nan 0.000 0.449 208 T N 2.124 116.725 114.554 0.078 0.000 2.771 208 T HA 0.272 4.622 4.350 0.000 0.000 0.291 208 T C -2.208 172.486 174.700 -0.011 0.000 0.954 208 T CA -1.184 60.946 62.100 0.050 0.000 1.045 208 T CB 1.271 70.116 68.868 -0.040 0.000 0.917 208 T HN -0.049 nan 8.240 nan 0.000 0.484 209 P HA 0.263 nan 4.420 nan 0.000 0.272 209 P C -0.224 176.866 177.300 -0.350 0.000 1.223 209 P CA -0.417 62.309 63.100 -0.624 0.000 0.784 209 P CB 0.536 31.858 31.700 -0.630 0.000 0.923 210 I N -1.187 119.158 120.570 -0.375 0.000 3.217 210 I HA 0.493 4.664 4.170 0.000 0.000 0.308 210 I C -0.425 175.560 176.117 -0.220 0.000 1.091 210 I CA -1.703 59.456 61.300 -0.236 0.000 1.013 210 I CB 1.027 38.910 38.000 -0.195 0.000 1.250 210 I HN 0.048 nan 8.210 nan 0.000 0.496 211 L N 2.227 123.355 121.223 -0.158 0.000 2.290 211 L HA 0.188 4.528 4.340 0.000 0.000 0.284 211 L C 0.995 177.789 176.870 -0.126 0.000 1.078 211 L CA -0.534 54.229 54.840 -0.127 0.000 0.815 211 L CB 1.567 43.567 42.059 -0.098 0.000 1.162 211 L HN 0.656 nan 8.230 nan 0.000 0.435 212 L N 2.466 123.626 121.223 -0.105 0.000 2.043 212 L HA -0.229 4.111 4.340 0.000 0.000 0.212 212 L C 1.845 178.651 176.870 -0.106 0.000 1.075 212 L CA 1.918 56.704 54.840 -0.091 0.000 0.752 212 L CB -0.502 41.525 42.059 -0.053 0.000 0.891 212 L HN 0.645 nan 8.230 nan 0.000 0.432 213 D N -0.314 120.031 120.400 -0.090 0.000 2.158 213 D HA -0.190 4.450 4.640 0.000 0.000 0.197 213 D C 1.788 178.024 176.300 -0.106 0.000 0.995 213 D CA 1.415 55.362 54.000 -0.087 0.000 0.846 213 D CB -0.166 40.595 40.800 -0.065 0.000 0.941 213 D HN 0.456 nan 8.370 nan 0.000 0.456 214 D N 0.068 120.400 120.400 -0.114 0.000 2.123 214 D HA -0.061 4.579 4.640 0.000 0.000 0.200 214 D C 2.186 178.393 176.300 -0.155 0.000 0.976 214 D CA 0.197 54.130 54.000 -0.112 0.000 0.831 214 D CB -0.177 40.557 40.800 -0.109 0.000 0.974 214 D HN 0.243 nan 8.370 nan 0.000 0.469 215 I N 0.179 120.608 120.570 -0.236 0.000 2.439 215 I HA -0.214 3.956 4.170 0.000 0.000 0.251 215 I C 1.826 177.497 176.117 -0.743 0.000 1.139 215 I CA 0.667 61.731 61.300 -0.394 0.000 1.438 215 I CB 0.227 38.014 38.000 -0.356 0.000 1.085 215 I HN -0.006 nan 8.210 nan 0.000 0.427 216 C N 0.528 119.530 119.300 -0.496 0.000 2.440 216 C HA -0.120 4.340 4.460 0.000 0.000 0.278 216 C C 2.499 177.372 174.990 -0.196 0.000 1.295 216 C CA 1.380 60.183 59.018 -0.358 0.000 1.738 216 C CB -1.632 26.033 27.740 -0.125 0.000 1.987 216 C HN 0.633 nan 8.230 nan 0.000 0.492 217 N N 0.112 118.732 118.700 -0.134 0.000 2.120 217 N HA -0.206 4.534 4.740 0.000 0.000 0.188 217 N C 1.645 177.144 175.510 -0.017 0.000 1.024 217 N CA 1.683 54.702 53.050 -0.052 0.000 0.852 217 N CB -0.505 37.964 38.487 -0.029 0.000 1.003 217 N HN 0.629 nan 8.380 nan 0.000 0.424 218 Y N 0.129 120.358 120.300 -0.119 0.000 2.128 218 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 218 Y C 1.538 177.527 175.900 0.147 0.000 1.154 218 Y CA 1.780 59.884 58.100 0.007 0.000 1.149 218 Y CB -0.682 37.786 38.460 0.013 0.000 0.976 218 Y HN 0.023 nan 8.280 nan 0.000 0.505 219 F N -0.161 119.633 119.950 -0.260 0.000 2.126 219 F HA -0.196 4.331 4.527 0.000 0.000 0.299 219 F C 3.072 178.675 175.800 -0.328 0.000 1.096 219 F CA 1.477 59.139 58.000 -0.563 0.000 1.255 219 F CB -1.680 37.033 39.000 -0.478 0.000 0.997 219 F HN 0.178 nan 8.300 nan 0.000 0.479 220 S N -0.574 115.134 115.700 0.015 0.000 2.356 220 S HA -0.197 4.273 4.470 0.000 0.000 0.223 220 S C 2.366 176.989 174.600 0.037 0.000 1.032 220 S CA 1.748 59.967 58.200 0.030 0.000 1.005 220 S CB -0.781 62.429 63.200 0.017 0.000 0.867 220 S HN 0.419 nan 8.310 nan 0.000 0.449 221 C N 0.961 120.265 119.300 0.007 0.000 2.432 221 C HA 0.019 4.479 4.460 0.000 0.000 0.277 221 C C 2.660 177.672 174.990 0.036 0.000 1.249 221 C CA 1.289 60.319 59.018 0.022 0.000 1.725 221 C CB -1.220 26.542 27.740 0.037 0.000 2.028 221 C HN 0.718 nan 8.230 nan 0.000 0.477 222 M N 2.366 121.965 119.600 -0.002 0.000 2.296 222 M HA -0.072 4.408 4.480 0.000 0.000 0.265 222 M C 2.313 178.802 176.300 0.315 0.000 1.064 222 M CA 1.951 57.316 55.300 0.109 0.000 1.109 222 M CB -0.654 31.951 32.600 0.009 0.000 1.396 222 M HN 0.444 nan 8.290 nan 0.000 0.430 223 S N -0.869 115.059 115.700 0.381 0.000 2.474 223 S HA -0.142 4.328 4.470 0.000 0.000 0.235 223 S C 1.560 176.376 174.600 0.360 0.000 0.997 223 S CA 1.079 59.529 58.200 0.416 0.000 0.949 223 S CB -0.564 62.838 63.200 0.337 0.000 0.766 223 S HN 0.753 nan 8.310 nan 0.000 0.517 224 Q N 0.712 120.644 119.800 0.220 0.000 2.198 224 Q HA 0.302 4.642 4.340 0.000 0.000 0.209 224 Q C -0.162 175.773 176.000 -0.107 0.000 0.848 224 Q CA -0.230 55.645 55.803 0.121 0.000 0.974 224 Q CB 0.178 28.951 28.738 0.058 0.000 1.115 224 Q HN 0.536 nan 8.270 nan 0.000 0.494 225 N N 1.434 119.971 118.700 -0.271 0.000 2.727 225 N HA -0.202 4.538 4.740 0.000 0.000 0.249 225 N C -0.218 175.152 175.510 -0.234 0.000 1.048 225 N CA 0.814 53.527 53.050 -0.562 0.000 0.714 225 N CB -0.597 37.144 38.487 -1.243 0.000 0.959 225 N HN 0.105 nan 8.380 nan 0.000 0.544 226 K N -0.638 119.708 120.400 -0.091 0.000 2.536 226 K HA 0.320 4.640 4.320 0.000 0.000 0.203 226 K C 0.279 176.884 176.600 0.009 0.000 1.063 226 K CA -0.031 56.232 56.287 -0.039 0.000 1.063 226 K CB 0.291 32.780 32.500 -0.019 0.000 0.843 226 K HN 0.293 nan 8.250 nan 0.000 0.521 227 T N 0.232 114.806 114.554 0.033 0.000 2.814 227 T HA 0.291 4.641 4.350 0.000 0.000 0.284 227 T C -0.994 173.757 174.700 0.084 0.000 0.998 227 T CA -0.295 61.866 62.100 0.103 0.000 0.935 227 T CB 0.422 69.413 68.868 0.205 0.000 1.167 227 T HN 0.475 nan 8.240 nan 0.000 0.545 228 D N 0.307 120.776 120.400 0.115 0.000 2.599 228 D HA 0.162 4.802 4.640 0.000 0.000 0.252 228 D C 0.940 177.300 176.300 0.100 0.000 1.232 228 D CA -0.644 53.405 54.000 0.082 0.000 0.819 228 D CB 0.897 41.733 40.800 0.059 0.000 1.401 228 D HN 0.428 nan 8.370 nan 0.000 0.429 229 L N 0.020 121.286 121.223 0.071 0.000 2.141 229 L HA -0.149 4.191 4.340 0.000 0.000 0.209 229 L C 1.982 178.892 176.870 0.066 0.000 1.094 229 L CA 1.300 56.182 54.840 0.069 0.000 0.763 229 L CB -0.342 41.745 42.059 0.047 0.000 0.908 229 L HN 0.406 nan 8.230 nan 0.000 0.437 230 E N -0.075 120.158 120.200 0.055 0.000 2.072 230 E HA -0.249 4.101 4.350 0.000 0.000 0.191 230 E C 2.065 178.693 176.600 0.046 0.000 0.985 230 E CA 0.916 57.342 56.400 0.042 0.000 0.801 230 E CB -0.167 29.551 29.700 0.031 0.000 0.750 230 E HN 0.404 nan 8.360 nan 0.000 0.452 231 Q N 0.354 120.195 119.800 0.069 0.000 2.050 231 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 231 Q C 2.106 178.147 176.000 0.067 0.000 0.980 231 Q CA 1.494 57.344 55.803 0.079 0.000 0.840 231 Q CB -0.149 28.676 28.738 0.144 0.000 0.898 231 Q HN 0.317 nan 8.270 nan 0.000 0.424 232 I N 0.670 121.314 120.570 0.122 0.000 2.179 232 I HA -0.261 3.909 4.170 0.000 0.000 0.242 232 I C 2.493 178.697 176.117 0.146 0.000 1.088 232 I CA 1.051 62.443 61.300 0.154 0.000 1.357 232 I CB -0.442 37.658 38.000 0.167 0.000 1.051 232 I HN 0.309 nan 8.210 nan 0.000 0.409 233 A N 0.097 122.971 122.820 0.090 0.000 1.933 233 A HA -0.197 4.123 4.320 0.000 0.000 0.218 233 A C 2.371 179.983 177.584 0.045 0.000 1.175 233 A CA 2.357 54.439 52.037 0.075 0.000 0.628 233 A CB -1.065 17.966 19.000 0.053 0.000 0.814 233 A HN 0.380 nan 8.150 nan 0.000 0.444 234 T N 0.292 114.850 114.554 0.006 0.000 2.746 234 T HA -0.079 4.272 4.350 0.000 0.000 0.267 234 T C 1.771 176.420 174.700 -0.085 0.000 1.039 234 T CA 1.550 63.633 62.100 -0.027 0.000 1.142 234 T CB -0.311 68.535 68.868 -0.037 0.000 0.866 234 T HN 0.380 nan 8.240 nan 0.000 0.444 235 L N -1.120 119.975 121.223 -0.214 0.000 2.095 235 L HA 0.121 4.461 4.340 0.000 0.000 0.204 235 L C 1.842 178.392 176.870 -0.533 0.000 1.080 235 L CA 1.234 55.760 54.840 -0.524 0.000 0.759 235 L CB -0.179 41.250 42.059 -1.049 0.000 0.914 235 L HN 0.235 nan 8.230 nan 0.000 0.439 236 F N -1.512 118.385 119.950 -0.089 0.000 2.712 236 F HA 0.150 4.677 4.527 0.001 0.000 0.297 236 F C 0.803 176.553 175.800 -0.084 0.000 1.114 236 F CA -0.826 57.058 58.000 -0.193 0.000 1.305 236 F CB 0.160 39.001 39.000 -0.265 0.000 1.086 236 F HN -0.092 nan 8.300 nan 0.000 0.599 237 D N 0.726 121.248 120.400 0.203 0.000 2.264 237 D HA 0.146 4.786 4.640 0.000 0.000 0.250 237 D C 1.402 177.884 176.300 0.303 0.000 1.113 237 D CA 0.008 54.124 54.000 0.192 0.000 0.871 237 D CB 1.013 41.880 40.800 0.112 0.000 1.167 237 D HN 0.144 nan 8.370 nan 0.000 0.447 238 I N 2.512 123.285 120.570 0.338 0.000 2.335 238 I HA -0.217 3.953 4.170 0.000 0.000 0.251 238 I C 0.469 176.649 176.117 0.105 0.000 1.129 238 I CA 1.362 62.842 61.300 0.299 0.000 1.402 238 I CB 0.249 38.390 38.000 0.236 0.000 1.069 238 I HN 0.479 nan 8.210 nan 0.000 0.424 239 D N 0.078 120.525 120.400 0.078 0.000 2.398 239 D HA 0.180 4.820 4.640 0.000 0.000 0.210 239 D C 1.318 177.638 176.300 0.034 0.000 1.094 239 D CA 0.848 54.866 54.000 0.031 0.000 0.839 239 D CB 0.636 41.445 40.800 0.015 0.000 0.963 239 D HN 0.411 nan 8.370 nan 0.000 0.506 240 G N 2.197 111.032 108.800 0.057 0.000 2.198 240 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 240 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 240 G C 0.189 175.109 174.900 0.034 0.000 1.025 240 G CA -0.020 45.105 45.100 0.043 0.000 0.769 240 G HN 0.261 nan 8.290 nan 0.000 0.507 241 N N 0.297 119.019 118.700 0.038 0.000 2.462 241 N HA 0.379 5.119 4.740 0.000 0.000 0.242 241 N C 1.738 177.265 175.510 0.028 0.000 1.010 241 N CA 0.168 53.234 53.050 0.027 0.000 0.939 241 N CB 1.327 39.827 38.487 0.022 0.000 1.127 241 N HN 0.581 nan 8.380 nan 0.000 0.509 242 V N 2.162 122.091 119.914 0.026 0.000 2.594 242 V HA -0.105 4.015 4.120 0.000 0.000 0.253 242 V C 1.740 177.846 176.094 0.021 0.000 1.069 242 V CA 1.173 63.489 62.300 0.027 0.000 1.082 242 V CB -0.454 31.384 31.823 0.026 0.000 0.680 242 V HN 0.390 nan 8.190 nan 0.000 0.469 243 K N 0.072 120.482 120.400 0.016 0.000 2.362 243 K HA 0.109 4.429 4.320 0.000 0.000 0.200 243 K C 1.896 178.502 176.600 0.010 0.000 1.046 243 K CA 1.023 57.317 56.287 0.012 0.000 0.952 243 K CB -0.376 32.130 32.500 0.009 0.000 0.753 243 K HN 0.477 nan 8.250 nan 0.000 0.466 244 M N 0.534 120.141 119.600 0.012 0.000 2.595 244 M HA 0.088 4.568 4.480 0.000 0.000 0.248 244 M C 0.702 177.004 176.300 0.003 0.000 1.119 244 M CA 0.394 55.699 55.300 0.008 0.000 1.079 244 M CB -0.389 32.219 32.600 0.013 0.000 1.472 244 M HN -0.048 nan 8.290 nan 0.000 0.501 245 L N 0.565 121.793 121.223 0.007 0.000 2.379 245 L HA 0.305 4.645 4.340 0.000 0.000 0.269 245 L C 0.290 177.161 176.870 0.001 0.000 1.084 245 L CA -0.371 54.471 54.840 0.002 0.000 0.802 245 L CB 0.721 42.789 42.059 0.016 0.000 1.175 245 L HN 0.053 nan 8.230 nan 0.000 0.448 246 R N 1.320 121.817 120.500 -0.005 0.000 2.352 246 R HA 0.167 4.508 4.340 0.000 0.000 0.304 246 R C 0.482 176.783 176.300 0.001 0.000 1.104 246 R CA -0.458 55.640 56.100 -0.003 0.000 0.991 246 R CB 1.436 31.730 30.300 -0.010 0.000 1.140 246 R HN 0.489 nan 8.270 nan 0.000 0.540 247 K N 2.125 122.530 120.400 0.008 0.000 2.209 247 K HA -0.169 4.151 4.320 0.000 0.000 0.204 247 K C 1.490 178.096 176.600 0.011 0.000 1.048 247 K CA 1.499 57.794 56.287 0.014 0.000 0.940 247 K CB 0.422 32.931 32.500 0.015 0.000 0.729 247 K HN 0.521 nan 8.250 nan 0.000 0.451 248 E N -0.027 120.176 120.200 0.006 0.000 2.472 248 E HA -0.181 4.169 4.350 0.000 0.000 0.200 248 E C 0.379 176.982 176.600 0.004 0.000 1.046 248 E CA 0.920 57.323 56.400 0.005 0.000 0.871 248 E CB -0.091 29.611 29.700 0.003 0.000 0.806 248 E HN 0.259 nan 8.360 nan 0.000 0.533 249 N N 0.577 119.277 118.700 0.001 0.000 2.205 249 N HA 0.184 4.924 4.740 0.000 0.000 0.201 249 N C 0.362 175.872 175.510 0.000 0.000 1.128 249 N CA -0.138 52.910 53.050 -0.004 0.000 0.867 249 N CB 0.530 39.008 38.487 -0.015 0.000 0.996 249 N HN 0.168 nan 8.380 nan 0.000 0.503 250 I N 1.241 121.818 120.570 0.012 0.000 2.813 250 I HA -0.068 4.102 4.170 0.000 0.000 0.287 250 I C 0.350 176.486 176.117 0.031 0.000 1.196 250 I CA 0.694 62.010 61.300 0.027 0.000 1.421 250 I CB 0.361 38.389 38.000 0.046 0.000 1.365 250 I HN 0.017 nan 8.210 nan 0.000 0.591 251 Q N 5.333 125.152 119.800 0.032 0.000 3.064 251 Q HA 0.222 4.562 4.340 0.000 0.000 0.258 251 Q C -1.146 174.875 176.000 0.035 0.000 0.972 251 Q CA -0.409 55.407 55.803 0.022 0.000 0.761 251 Q CB 1.186 29.914 28.738 -0.018 0.000 1.281 251 Q HN 0.495 nan 8.270 nan 0.000 0.455 252 Y N 2.964 123.238 120.300 -0.042 0.000 2.316 252 Y HA 0.154 4.705 4.550 0.000 0.000 0.331 252 Y C -0.461 175.411 175.900 -0.046 0.000 1.083 252 Y CA -0.178 57.893 58.100 -0.049 0.000 1.206 252 Y CB 0.831 39.272 38.460 -0.031 0.000 1.195 252 Y HN 0.317 nan 8.280 nan 0.000 0.497 253 Q N 5.346 124.726 119.800 -0.700 0.000 2.304 253 Q HA 0.233 4.573 4.340 0.000 0.000 0.270 253 Q C 0.175 175.695 176.000 -0.800 0.000 1.035 253 Q CA -1.042 54.437 55.803 -0.540 0.000 0.781 253 Q CB 1.987 30.561 28.738 -0.272 0.000 1.261 253 Q HN 0.716 nan 8.270 nan 0.000 0.444 254 K N 1.928 122.004 120.400 -0.539 0.000 2.127 254 K HA -0.176 4.144 4.320 0.000 0.000 0.212 254 K C 0.037 176.311 176.600 -0.544 0.000 1.050 254 K CA 2.030 58.046 56.287 -0.452 0.000 0.929 254 K CB 0.070 32.427 32.500 -0.238 0.000 0.715 254 K HN 0.755 nan 8.250 nan 0.000 0.457 255 H N -1.242 117.723 119.070 -0.175 0.000 2.855 255 H HA 0.184 4.740 4.556 0.000 0.000 0.363 255 H C -0.537 174.719 175.328 -0.120 0.000 1.185 255 H CA -0.231 55.757 56.048 -0.100 0.000 1.174 255 H CB 1.346 31.081 29.762 -0.045 0.000 1.857 255 H HN 0.017 nan 8.280 nan 0.000 0.565 256 D N 0.504 120.959 120.400 0.091 0.000 2.689 256 D HA -0.158 4.482 4.640 0.000 0.000 0.237 256 D C 0.844 177.096 176.300 -0.080 0.000 1.148 256 D CA 0.440 54.450 54.000 0.016 0.000 0.656 256 D CB -1.120 39.679 40.800 -0.001 0.000 1.050 256 D HN 0.506 nan 8.370 nan 0.000 0.426 257 N N -0.867 117.767 118.700 -0.110 0.000 2.270 257 N HA -0.072 4.668 4.740 0.000 0.000 0.181 257 N C 0.454 175.699 175.510 -0.442 0.000 1.016 257 N CA 0.893 53.773 53.050 -0.283 0.000 0.870 257 N CB 0.156 38.462 38.487 -0.300 0.000 0.979 257 N HN 0.283 nan 8.380 nan 0.000 0.431 258 F N -0.402 119.447 119.950 -0.168 0.000 2.522 258 F HA 0.407 4.934 4.527 0.000 0.000 0.324 258 F C 0.364 175.902 175.800 -0.437 0.000 1.077 258 F CA -0.779 56.985 58.000 -0.394 0.000 0.944 258 F CB 2.051 40.752 39.000 -0.499 0.000 1.175 258 F HN -0.368 nan 8.300 nan 0.000 0.468 259 S N 2.132 117.581 115.700 -0.418 0.000 2.549 259 S HA 0.829 5.299 4.470 0.000 0.000 0.280 259 S C -1.538 172.739 174.600 -0.539 0.000 1.109 259 S CA -0.400 57.614 58.200 -0.309 0.000 0.905 259 S CB 0.661 63.796 63.200 -0.109 0.000 1.081 259 S HN 0.373 nan 8.310 nan 0.000 0.477 260 F N 1.456 121.416 119.950 0.018 0.000 2.588 260 F HA 0.586 5.113 4.527 0.000 0.000 0.314 260 F C 0.064 175.906 175.800 0.071 0.000 1.069 260 F CA -0.636 57.368 58.000 0.007 0.000 0.931 260 F CB 2.181 41.135 39.000 -0.077 0.000 1.260 260 F HN 0.437 nan 8.300 nan 0.000 0.465 261 Q N 2.172 122.174 119.800 0.335 0.000 2.323 261 Q HA 0.654 4.994 4.340 0.000 0.000 0.271 261 Q C -1.843 174.347 176.000 0.317 0.000 1.048 261 Q CA -1.026 54.969 55.803 0.320 0.000 0.792 261 Q CB 3.379 32.432 28.738 0.524 0.000 1.280 261 Q HN 0.522 nan 8.270 nan 0.000 0.441 262 L N 3.002 124.306 121.223 0.134 0.000 2.376 262 L HA 0.635 4.975 4.340 0.000 0.000 0.275 262 L C -1.988 174.920 176.870 0.064 0.000 0.987 262 L CA -0.136 54.794 54.840 0.149 0.000 0.828 262 L CB 1.019 43.090 42.059 0.019 0.000 1.249 262 L HN 0.546 nan 8.230 nan 0.000 0.409 263 F N 2.512 122.610 119.950 0.248 0.000 2.556 263 F HA 0.440 4.967 4.527 -0.000 0.000 0.314 263 F C 0.206 176.196 175.800 0.316 0.000 1.106 263 F CA -0.737 57.415 58.000 0.252 0.000 0.911 263 F CB 1.953 41.077 39.000 0.205 0.000 1.190 263 F HN 0.460 nan 8.300 nan 0.000 0.448 264 E N 2.513 122.939 120.200 0.376 0.000 2.392 264 E HA 0.152 4.502 4.350 0.000 0.000 0.264 264 E C -1.500 175.178 176.600 0.130 0.000 1.024 264 E CA -0.184 56.199 56.400 -0.029 0.000 0.903 264 E CB 0.789 30.382 29.700 -0.178 0.000 0.963 264 E HN 0.544 nan 8.360 nan 0.000 0.432 265 Y N 0.975 121.245 120.300 -0.050 0.000 2.602 265 Y HA 0.516 5.066 4.550 0.000 0.000 0.342 265 Y C -1.083 174.833 175.900 0.027 0.000 1.029 265 Y CA -1.383 56.759 58.100 0.069 0.000 1.080 265 Y CB 1.301 39.901 38.460 0.232 0.000 1.284 265 Y HN 0.198 nan 8.280 nan 0.000 0.485 266 D N 1.314 121.855 120.400 0.235 0.000 2.256 266 D HA 0.147 4.787 4.640 0.000 0.000 0.240 266 D C 0.825 177.289 176.300 0.272 0.000 1.062 266 D CA 0.007 54.076 54.000 0.115 0.000 0.832 266 D CB 2.148 42.994 40.800 0.077 0.000 1.135 266 D HN 0.884 nan 8.370 nan 0.000 0.484 267 T N -0.835 113.831 114.554 0.187 0.000 2.803 267 T HA -0.209 4.141 4.350 0.000 0.000 0.269 267 T C 1.030 175.801 174.700 0.119 0.000 1.052 267 T CA 1.017 63.254 62.100 0.228 0.000 1.136 267 T CB 0.035 68.989 68.868 0.143 0.000 0.864 267 T HN 0.162 nan 8.240 nan 0.000 0.467 268 D N 1.103 121.550 120.400 0.078 0.000 2.178 268 D HA -0.075 4.565 4.640 0.000 0.000 0.201 268 D C 2.122 178.443 176.300 0.034 0.000 0.980 268 D CA 0.697 54.723 54.000 0.042 0.000 0.842 268 D CB -0.505 40.315 40.800 0.032 0.000 0.948 268 D HN 0.544 nan 8.370 nan 0.000 0.472 269 N N 0.107 118.846 118.700 0.064 0.000 2.207 269 N HA -0.101 4.639 4.740 0.000 0.000 0.182 269 N C 1.915 177.411 175.510 -0.023 0.000 1.020 269 N CA 0.273 53.350 53.050 0.045 0.000 0.858 269 N CB 0.126 38.671 38.487 0.096 0.000 0.991 269 N HN 0.057 nan 8.380 nan 0.000 0.427 270 I N 2.126 122.653 120.570 -0.071 0.000 2.286 270 I HA -0.196 3.974 4.170 0.000 0.000 0.248 270 I C 2.264 178.255 176.117 -0.210 0.000 1.115 270 I CA 1.401 62.524 61.300 -0.294 0.000 1.392 270 I CB -0.460 37.131 38.000 -0.681 0.000 1.065 270 I HN 0.204 nan 8.210 nan 0.000 0.418 271 E N 0.724 120.858 120.200 -0.111 0.000 2.049 271 E HA -0.338 4.012 4.350 0.000 0.000 0.198 271 E C 2.335 178.892 176.600 -0.071 0.000 1.007 271 E CA 1.843 58.194 56.400 -0.081 0.000 0.809 271 E CB -0.343 29.335 29.700 -0.036 0.000 0.749 271 E HN 0.525 nan 8.360 nan 0.000 0.450 272 K N 0.101 120.471 120.400 -0.050 0.000 2.057 272 K HA -0.180 4.140 4.320 0.000 0.000 0.207 272 K C 1.803 178.373 176.600 -0.050 0.000 1.049 272 K CA 1.586 57.851 56.287 -0.037 0.000 0.931 272 K CB -0.115 32.376 32.500 -0.016 0.000 0.714 272 K HN 0.108 nan 8.250 nan 0.000 0.440 273 N N 1.139 119.797 118.700 -0.070 0.000 2.244 273 N HA -0.095 4.645 4.740 0.000 0.000 0.183 273 N C 1.917 177.372 175.510 -0.091 0.000 1.016 273 N CA 0.998 54.002 53.050 -0.077 0.000 0.866 273 N CB -0.154 38.278 38.487 -0.092 0.000 0.980 273 N HN 0.281 nan 8.380 nan 0.000 0.430 274 I N 1.399 121.898 120.570 -0.117 0.000 2.252 274 I HA -0.219 3.951 4.170 0.000 0.000 0.245 274 I C 1.974 178.048 176.117 -0.071 0.000 1.102 274 I CA 1.049 62.285 61.300 -0.107 0.000 1.385 274 I CB -0.162 37.758 38.000 -0.133 0.000 1.064 274 I HN 0.132 nan 8.210 nan 0.000 0.414 275 E N 0.906 121.070 120.200 -0.061 0.000 2.085 275 E HA -0.239 4.111 4.350 0.000 0.000 0.194 275 E C 2.246 178.825 176.600 -0.036 0.000 0.994 275 E CA 1.452 57.827 56.400 -0.042 0.000 0.801 275 E CB -0.118 29.561 29.700 -0.035 0.000 0.743 275 E HN 0.484 nan 8.360 nan 0.000 0.453 276 I N 1.220 121.768 120.570 -0.037 0.000 2.142 276 I HA -0.265 3.905 4.170 0.000 0.000 0.240 276 I C 2.623 178.721 176.117 -0.031 0.000 1.078 276 I CA 1.146 62.428 61.300 -0.030 0.000 1.343 276 I CB -0.461 37.522 38.000 -0.028 0.000 1.046 276 I HN 0.203 nan 8.210 nan 0.000 0.405 277 I N -0.940 119.606 120.570 -0.039 0.000 2.394 277 I HA -0.225 3.945 4.170 0.000 0.000 0.251 277 I C 2.299 178.399 176.117 -0.028 0.000 1.136 277 I CA 1.519 62.798 61.300 -0.035 0.000 1.425 277 I CB -0.542 37.432 38.000 -0.044 0.000 1.079 277 I HN 0.083 nan 8.210 nan 0.000 0.425 278 K N 1.623 122.005 120.400 -0.030 0.000 2.148 278 K HA -0.109 4.211 4.320 0.000 0.000 0.204 278 K C 2.405 178.993 176.600 -0.019 0.000 1.050 278 K CA 1.761 58.034 56.287 -0.024 0.000 0.942 278 K CB -0.189 32.294 32.500 -0.028 0.000 0.724 278 K HN 0.602 nan 8.250 nan 0.000 0.446 279 S N 0.573 116.261 115.700 -0.020 0.000 2.453 279 S HA -0.019 4.451 4.470 0.000 0.000 0.231 279 S C 1.802 176.394 174.600 -0.013 0.000 1.005 279 S CA 0.625 58.816 58.200 -0.016 0.000 0.949 279 S CB -0.163 63.028 63.200 -0.016 0.000 0.774 279 S HN 0.193 nan 8.310 nan 0.000 0.510 280 L N 0.099 121.313 121.223 -0.015 0.000 2.408 280 L HA 0.153 4.493 4.340 0.000 0.000 0.215 280 L C 2.810 179.673 176.870 -0.011 0.000 1.081 280 L CA 0.275 55.107 54.840 -0.013 0.000 0.840 280 L CB -0.699 41.351 42.059 -0.015 0.000 1.002 280 L HN 0.472 nan 8.230 nan 0.000 0.468 281 C N 0.039 119.332 119.300 -0.011 0.000 2.393 281 C HA -0.223 4.237 4.460 0.000 0.000 0.276 281 C C 3.196 178.183 174.990 -0.005 0.000 1.215 281 C CA 1.864 60.877 59.018 -0.008 0.000 1.743 281 C CB -0.373 27.363 27.740 -0.006 0.000 2.044 281 C HN 0.509 nan 8.230 nan 0.000 0.464 282 S N -0.076 115.621 115.700 -0.005 0.000 2.368 282 S HA -0.035 4.435 4.470 0.000 0.000 0.225 282 S C 1.934 176.532 174.600 -0.004 0.000 1.030 282 S CA 1.478 59.676 58.200 -0.003 0.000 0.999 282 S CB -0.698 62.499 63.200 -0.004 0.000 0.844 282 S HN 0.844 nan 8.310 nan 0.000 0.459 283 G N 0.749 109.546 108.800 -0.005 0.000 2.443 283 G HA2 0.011 3.971 3.960 0.000 0.000 0.219 283 G HA3 0.011 3.971 3.960 0.000 0.000 0.219 283 G C 1.422 176.320 174.900 -0.005 0.000 1.131 283 G CA 0.904 46.001 45.100 -0.005 0.000 0.775 283 G HN 0.560 nan 8.290 nan 0.000 0.547 284 A N 1.099 123.916 122.820 -0.005 0.000 1.898 284 A HA 0.459 4.779 4.320 0.000 0.000 0.214 284 A C 2.802 180.384 177.584 -0.004 0.000 1.183 284 A CA 1.732 53.766 52.037 -0.006 0.000 0.622 284 A CB -0.759 18.236 19.000 -0.008 0.000 0.824 284 A HN 0.678 nan 8.150 nan 0.000 0.444 285 A N 0.165 122.984 122.820 -0.002 0.000 1.948 285 A HA 0.050 4.370 4.320 0.000 0.000 0.220 285 A C 2.457 180.041 177.584 -0.000 0.000 1.177 285 A CA 2.337 54.374 52.037 -0.000 0.000 0.636 285 A CB -0.964 18.037 19.000 0.002 0.000 0.815 285 A HN 1.059 nan 8.150 nan 0.000 0.449 286 A N -0.861 121.958 122.820 -0.001 0.000 1.930 286 A HA 0.236 4.556 4.320 0.000 0.000 0.217 286 A C 1.223 178.806 177.584 -0.001 0.000 1.175 286 A CA 0.983 53.020 52.037 -0.001 0.000 0.627 286 A CB -0.657 18.343 19.000 -0.001 0.000 0.815 286 A HN 0.734 nan 8.150 nan 0.000 0.443 287 L N 0.486 121.708 121.223 -0.002 0.000 2.482 287 L HA 0.357 4.697 4.340 0.000 0.000 0.273 287 L C 0.179 177.048 176.870 -0.002 0.000 1.228 287 L CA 0.227 55.065 54.840 -0.003 0.000 0.827 287 L CB 0.513 42.570 42.059 -0.004 0.000 1.099 287 L HN 0.616 nan 8.230 nan 0.000 0.494 288 E N 0.000 120.199 120.200 -0.002 0.000 2.725 288 E HA 0.000 4.350 4.350 0.000 0.000 0.291 288 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 288 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 288 E HN 0.000 nan 8.360 nan 0.000 0.440