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 2px3_1_A DATA FIRST_RESID 109 DATA SEQUENCE PEPLRKAEKL LQETGIKEST KTNTLKKLLR FSVEAGGLTE ENVVGKLQEI DATA SEQUENCE LCDMLPSADK WQEPIHSKYI VLFGSTGAGK TTTLAKLAAI SMLEKHKKIA DATA SEQUENCE FITTDTYXXA AVEQLKTYAE LLQAPLEVCY TKEEFQQAKE LFSEYDHVFV DATA SEQUENCE DTAGRNFKDP QYIDELKETI PFESSIQSFL VLSATAKYED MKHIVKRFSS DATA SEQUENCE VPVNQYIFTK IDETTSLGSV FNILAESKIG VGFMTNGQNV PEDIQTVSPL DATA SEQUENCE GFVRMLCR 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 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P C 0.000 177.301 177.300 0.002 0.000 1.155 109 P CA 0.000 63.101 63.100 0.001 0.000 0.800 109 P CB 0.000 31.702 31.700 0.003 0.000 0.726 110 E N 0.203 120.406 120.200 0.005 0.000 3.994 110 E HA 0.102 4.424 4.350 -0.047 0.000 0.569 110 E C -1.668 174.936 176.600 0.006 0.000 0.320 110 E CA -0.301 56.103 56.400 0.007 0.000 3.540 110 E CB -0.621 29.086 29.700 0.012 0.000 2.366 110 E HN 0.092 nan 8.360 nan 0.000 0.353 111 P HA -0.033 nan 4.420 nan 0.000 0.239 111 P C 0.488 177.788 177.300 0.000 0.000 1.184 111 P CA 0.608 63.711 63.100 0.004 0.000 0.760 111 P CB 0.160 31.866 31.700 0.010 0.000 0.884 112 L N -1.030 120.196 121.223 0.005 0.000 2.217 112 L HA -0.048 4.264 4.340 -0.047 0.000 0.211 112 L C 2.477 179.343 176.870 -0.007 0.000 1.107 112 L CA 1.539 56.380 54.840 0.002 0.000 0.783 112 L CB -0.621 41.444 42.059 0.009 0.000 0.919 112 L HN -0.108 nan 8.230 nan 0.000 0.442 113 R N -0.185 120.311 120.500 -0.007 0.000 2.161 113 R HA -0.095 4.216 4.340 -0.047 0.000 0.213 113 R C 2.282 178.572 176.300 -0.017 0.000 1.055 113 R CA 0.782 56.875 56.100 -0.011 0.000 0.996 113 R CB 0.002 30.297 30.300 -0.008 0.000 0.901 113 R HN 0.179 nan 8.270 nan 0.000 0.456 114 K N -0.078 120.312 120.400 -0.017 0.000 2.097 114 K HA -0.063 4.228 4.320 -0.047 0.000 0.205 114 K C 1.724 178.305 176.600 -0.031 0.000 1.050 114 K CA 1.248 57.522 56.287 -0.023 0.000 0.938 114 K CB -0.028 32.459 32.500 -0.021 0.000 0.718 114 K HN 0.237 nan 8.250 nan 0.000 0.442 115 A N 1.401 124.202 122.820 -0.031 0.000 1.854 115 A HA -0.175 4.117 4.320 -0.047 0.000 0.214 115 A C 1.996 179.553 177.584 -0.044 0.000 1.192 115 A CA 1.464 53.476 52.037 -0.042 0.000 0.611 115 A CB -0.664 18.313 19.000 -0.038 0.000 0.832 115 A HN 0.498 nan 8.150 nan 0.000 0.442 116 E N -0.017 120.162 120.200 -0.035 0.000 2.108 116 E HA -0.318 4.003 4.350 -0.047 0.000 0.203 116 E C 2.064 178.640 176.600 -0.040 0.000 1.022 116 E CA 1.987 58.367 56.400 -0.035 0.000 0.823 116 E CB -0.157 29.528 29.700 -0.024 0.000 0.744 116 E HN 0.592 nan 8.360 nan 0.000 0.456 117 K N 0.459 120.837 120.400 -0.036 0.000 1.978 117 K HA -0.183 4.109 4.320 -0.047 0.000 0.214 117 K C 2.457 179.028 176.600 -0.049 0.000 1.049 117 K CA 1.579 57.844 56.287 -0.037 0.000 0.939 117 K CB -0.398 32.083 32.500 -0.032 0.000 0.721 117 K HN 0.198 nan 8.250 nan 0.000 0.441 118 L N 1.132 122.323 121.223 -0.054 0.000 1.997 118 L HA -0.274 4.038 4.340 -0.047 0.000 0.216 118 L C 2.394 179.213 176.870 -0.085 0.000 1.074 118 L CA 1.485 56.285 54.840 -0.068 0.000 0.763 118 L CB -0.289 41.728 42.059 -0.070 0.000 0.890 118 L HN 0.356 nan 8.230 nan 0.000 0.434 119 L N -0.639 120.531 121.223 -0.089 0.000 2.012 119 L HA -0.292 4.020 4.340 -0.047 0.000 0.210 119 L C 2.654 179.462 176.870 -0.102 0.000 1.073 119 L CA 1.509 56.283 54.840 -0.110 0.000 0.748 119 L CB -0.345 41.654 42.059 -0.101 0.000 0.891 119 L HN 0.403 nan 8.230 nan 0.000 0.431 120 Q N 0.334 120.089 119.800 -0.075 0.000 2.248 120 Q HA -0.269 4.043 4.340 -0.047 0.000 0.208 120 Q C 1.828 177.789 176.000 -0.065 0.000 0.984 120 Q CA 1.724 57.489 55.803 -0.063 0.000 0.875 120 Q CB -0.029 28.682 28.738 -0.045 0.000 0.910 120 Q HN 0.464 nan 8.270 nan 0.000 0.433 121 E N -0.396 119.762 120.200 -0.071 0.000 2.208 121 E HA -0.052 4.270 4.350 -0.047 0.000 0.193 121 E C 0.279 176.830 176.600 -0.081 0.000 0.988 121 E CA 0.992 57.351 56.400 -0.067 0.000 0.828 121 E CB -0.061 29.599 29.700 -0.066 0.000 0.763 121 E HN 0.471 nan 8.360 nan 0.000 0.478 122 T N -2.251 112.237 114.554 -0.110 0.000 2.907 122 T HA 0.224 4.546 4.350 -0.047 0.000 0.298 122 T C 1.204 175.839 174.700 -0.109 0.000 1.017 122 T CA -0.301 61.719 62.100 -0.134 0.000 1.118 122 T CB 1.675 70.418 68.868 -0.208 0.000 0.948 122 T HN 0.065 nan 8.240 nan 0.000 0.531 123 G N 2.733 111.482 108.800 -0.084 0.000 2.807 123 G HA2 0.084 4.016 3.960 -0.047 0.000 0.207 123 G HA3 0.084 4.016 3.960 -0.047 0.000 0.207 123 G C 0.619 175.477 174.900 -0.069 0.000 1.151 123 G CA -0.427 44.641 45.100 -0.055 0.000 0.800 123 G HN 0.871 nan 8.290 nan 0.000 0.523 124 I N 0.467 120.969 120.570 -0.114 0.000 2.948 124 I HA -0.058 4.084 4.170 -0.047 0.000 0.303 124 I C 1.143 177.208 176.117 -0.087 0.000 1.224 124 I CA 0.031 61.257 61.300 -0.124 0.000 1.442 124 I CB 0.552 38.397 38.000 -0.258 0.000 1.328 124 I HN 0.071 nan 8.210 nan 0.000 0.578 125 K N 5.087 125.441 120.400 -0.077 0.000 2.530 125 K HA -0.173 4.119 4.320 -0.047 0.000 0.280 125 K C 1.031 177.611 176.600 -0.034 0.000 1.004 125 K CA 0.082 56.325 56.287 -0.073 0.000 1.071 125 K CB 0.582 33.032 32.500 -0.082 0.000 0.876 125 K HN 0.489 nan 8.250 nan 0.000 0.487 126 E N 2.495 122.682 120.200 -0.021 0.000 2.097 126 E HA -0.240 4.081 4.350 -0.047 0.000 0.196 126 E C 1.660 178.259 176.600 -0.002 0.000 1.000 126 E CA 2.201 58.594 56.400 -0.011 0.000 0.804 126 E CB -0.195 29.505 29.700 0.001 0.000 0.740 126 E HN 0.730 nan 8.360 nan 0.000 0.454 127 S N -0.975 114.731 115.700 0.010 0.000 2.354 127 S HA -0.232 4.210 4.470 -0.047 0.000 0.219 127 S C 2.162 176.774 174.600 0.019 0.000 1.035 127 S CA 2.253 60.464 58.200 0.020 0.000 1.037 127 S CB -1.303 61.916 63.200 0.032 0.000 0.956 127 S HN 0.313 nan 8.310 nan 0.000 0.428 128 T N 2.819 117.390 114.554 0.029 0.000 2.684 128 T HA -0.244 4.078 4.350 -0.047 0.000 0.267 128 T C 1.746 176.450 174.700 0.006 0.000 1.032 128 T CA 2.147 64.273 62.100 0.042 0.000 1.155 128 T CB -0.643 68.274 68.868 0.082 0.000 0.857 128 T HN 0.577 nan 8.240 nan 0.000 0.457 129 K N 0.523 120.910 120.400 -0.021 0.000 2.001 129 K HA -0.137 4.155 4.320 -0.047 0.000 0.214 129 K C 2.697 179.286 176.600 -0.018 0.000 1.050 129 K CA 1.827 58.091 56.287 -0.039 0.000 0.934 129 K CB -0.788 31.686 32.500 -0.042 0.000 0.718 129 K HN 0.274 nan 8.250 nan 0.000 0.443 130 T N 1.585 116.135 114.554 -0.006 0.000 2.544 130 T HA -0.203 4.119 4.350 -0.047 0.000 0.264 130 T C 1.612 176.317 174.700 0.009 0.000 1.096 130 T CA 2.111 64.212 62.100 0.002 0.000 1.181 130 T CB -0.627 68.246 68.868 0.008 0.000 0.864 130 T HN 0.237 nan 8.240 nan 0.000 0.415 131 N N 0.772 119.482 118.700 0.018 0.000 2.036 131 N HA -0.131 4.580 4.740 -0.047 0.000 0.199 131 N C 2.038 177.562 175.510 0.023 0.000 1.036 131 N CA 1.953 55.019 53.050 0.026 0.000 0.870 131 N CB -1.216 37.293 38.487 0.037 0.000 1.055 131 N HN 0.380 nan 8.380 nan 0.000 0.436 132 T N 1.243 115.807 114.554 0.018 0.000 2.737 132 T HA -0.102 4.219 4.350 -0.047 0.000 0.269 132 T C 2.027 176.728 174.700 0.002 0.000 1.040 132 T CA 0.909 63.014 62.100 0.008 0.000 1.142 132 T CB -0.367 68.493 68.868 -0.014 0.000 0.861 132 T HN 0.148 nan 8.240 nan 0.000 0.456 133 L N 0.224 121.446 121.223 -0.001 0.000 2.027 133 L HA -0.087 4.225 4.340 -0.047 0.000 0.206 133 L C 2.690 179.570 176.870 0.017 0.000 1.074 133 L CA 1.413 56.254 54.840 0.002 0.000 0.745 133 L CB -0.394 41.663 42.059 -0.002 0.000 0.898 133 L HN 0.192 nan 8.230 nan 0.000 0.433 134 K N 0.162 120.574 120.400 0.020 0.000 2.032 134 K HA -0.214 4.078 4.320 -0.047 0.000 0.209 134 K C 2.090 178.714 176.600 0.041 0.000 1.048 134 K CA 1.479 57.783 56.287 0.028 0.000 0.927 134 K CB -0.170 32.346 32.500 0.026 0.000 0.712 134 K HN 0.253 nan 8.250 nan 0.000 0.441 135 K N 0.785 121.210 120.400 0.042 0.000 2.211 135 K HA -0.125 4.167 4.320 -0.047 0.000 0.204 135 K C 2.148 178.796 176.600 0.081 0.000 1.047 135 K CA 1.027 57.348 56.287 0.057 0.000 0.935 135 K CB -0.135 32.392 32.500 0.044 0.000 0.728 135 K HN 0.162 nan 8.250 nan 0.000 0.452 136 L N 0.790 122.048 121.223 0.058 0.000 2.023 136 L HA -0.124 4.188 4.340 -0.047 0.000 0.205 136 L C 2.497 179.442 176.870 0.124 0.000 1.073 136 L CA 0.685 55.570 54.840 0.076 0.000 0.745 136 L CB -0.452 41.623 42.059 0.026 0.000 0.900 136 L HN 0.196 nan 8.230 nan 0.000 0.435 137 L N 0.247 121.516 121.223 0.077 0.000 2.051 137 L HA -0.318 3.993 4.340 -0.047 0.000 0.214 137 L C 2.922 179.835 176.870 0.071 0.000 1.076 137 L CA 1.658 56.536 54.840 0.064 0.000 0.758 137 L CB -0.290 41.792 42.059 0.038 0.000 0.890 137 L HN 0.277 nan 8.230 nan 0.000 0.433 138 R N -0.821 119.725 120.500 0.077 0.000 2.073 138 R HA -0.264 4.048 4.340 -0.047 0.000 0.234 138 R C 2.351 178.697 176.300 0.077 0.000 1.134 138 R CA 2.148 58.286 56.100 0.063 0.000 0.952 138 R CB -0.661 29.679 30.300 0.066 0.000 0.850 138 R HN 0.429 nan 8.270 nan 0.000 0.433 139 F N 1.131 121.081 119.950 -0.000 0.000 2.046 139 F HA -0.252 4.248 4.527 -0.046 0.000 0.297 139 F C 2.654 178.453 175.800 -0.002 0.000 1.123 139 F CA 2.142 60.141 58.000 -0.001 0.000 1.199 139 F CB -0.859 38.139 39.000 -0.002 0.000 0.972 139 F HN 0.089 nan 8.300 nan 0.000 0.474 140 S N -0.240 115.582 115.700 0.204 0.000 2.380 140 S HA -0.250 4.191 4.470 -0.047 0.000 0.229 140 S C 2.089 176.660 174.600 -0.048 0.000 1.050 140 S CA 2.138 60.391 58.200 0.089 0.000 1.100 140 S CB -0.979 62.282 63.200 0.101 0.000 0.984 140 S HN 0.251 nan 8.310 nan 0.000 0.434 141 V N 2.048 121.943 119.914 -0.032 0.000 2.223 141 V HA -0.134 3.958 4.120 -0.047 0.000 0.244 141 V C 1.746 177.783 176.094 -0.096 0.000 1.045 141 V CA 2.253 64.523 62.300 -0.050 0.000 1.000 141 V CB -0.921 30.889 31.823 -0.021 0.000 0.635 141 V HN 0.839 nan 8.190 nan 0.000 0.445 142 E N -0.214 119.917 120.200 -0.115 0.000 2.336 142 E HA 0.568 4.889 4.350 -0.047 0.000 0.214 142 E C 0.311 176.772 176.600 -0.233 0.000 1.144 142 E CA 0.654 56.974 56.400 -0.133 0.000 1.294 142 E CB 0.604 30.257 29.700 -0.078 0.000 1.263 142 E HN 0.405 nan 8.360 nan 0.000 0.439 143 A N 0.603 123.198 122.820 -0.375 0.000 1.609 143 A HA 0.666 4.958 4.320 -0.047 0.000 0.215 143 A C 0.924 178.243 177.584 -0.441 0.000 1.796 143 A CA 0.088 51.788 52.037 -0.562 0.000 1.303 143 A CB 0.795 18.987 19.000 -1.346 0.000 1.240 143 A HN 0.575 nan 8.150 nan 0.000 0.429 144 G N -0.262 108.284 108.800 -0.424 0.000 2.040 144 G HA2 0.548 4.480 3.960 -0.047 0.000 0.195 144 G HA3 0.548 4.480 3.960 -0.047 0.000 0.195 144 G C 0.354 175.196 174.900 -0.097 0.000 2.245 144 G CA 0.193 45.174 45.100 -0.200 0.000 0.911 144 G HN 1.602 nan 8.290 nan 0.000 0.566 145 G N 1.108 109.877 108.800 -0.051 0.000 2.945 145 G HA2 0.026 3.958 3.960 -0.047 0.000 0.315 145 G HA3 0.026 3.958 3.960 -0.047 0.000 0.315 145 G C 0.617 175.562 174.900 0.075 0.000 0.237 145 G CA 0.143 45.249 45.100 0.010 0.000 1.217 145 G HN 1.088 nan 8.290 nan 0.000 0.242 146 L N 2.767 124.059 121.223 0.116 0.000 2.360 146 L HA 0.259 4.570 4.340 -0.047 0.000 0.276 146 L C 1.387 178.303 176.870 0.076 0.000 1.121 146 L CA -0.254 54.674 54.840 0.147 0.000 0.845 146 L CB 0.535 42.683 42.059 0.147 0.000 1.143 146 L HN 0.775 nan 8.230 nan 0.000 0.452 147 T N -1.266 113.327 114.554 0.065 0.000 2.907 147 T HA 0.220 4.542 4.350 -0.047 0.000 0.284 147 T C 0.736 175.448 174.700 0.019 0.000 1.004 147 T CA -0.927 61.194 62.100 0.034 0.000 1.063 147 T CB 1.504 70.390 68.868 0.030 0.000 0.992 147 T HN 0.599 nan 8.240 nan 0.000 0.483 148 E N 0.509 120.714 120.200 0.009 0.000 2.526 148 E HA -0.109 4.213 4.350 -0.047 0.000 0.205 148 E C 1.164 177.759 176.600 -0.008 0.000 1.104 148 E CA 0.823 57.222 56.400 -0.002 0.000 0.899 148 E CB -0.211 29.486 29.700 -0.004 0.000 0.838 148 E HN 0.636 nan 8.360 nan 0.000 0.564 149 E N 0.930 121.127 120.200 -0.004 0.000 2.065 149 E HA -0.018 4.304 4.350 -0.047 0.000 0.191 149 E C 0.766 177.354 176.600 -0.020 0.000 0.960 149 E CA 1.132 57.527 56.400 -0.009 0.000 0.824 149 E CB -0.166 29.533 29.700 -0.001 0.000 0.793 149 E HN 0.575 nan 8.360 nan 0.000 0.459 150 N N 0.164 118.853 118.700 -0.019 0.000 2.279 150 N HA 0.021 4.733 4.740 -0.047 0.000 0.226 150 N C 1.142 176.605 175.510 -0.078 0.000 1.126 150 N CA 0.111 53.133 53.050 -0.046 0.000 0.846 150 N CB 0.252 38.714 38.487 -0.042 0.000 1.050 150 N HN -0.132 nan 8.380 nan 0.000 0.502 151 V N -0.602 119.278 119.914 -0.057 0.000 2.270 151 V HA -0.141 3.951 4.120 -0.047 0.000 0.245 151 V C 2.034 178.077 176.094 -0.086 0.000 1.043 151 V CA 1.185 63.445 62.300 -0.066 0.000 1.014 151 V CB -0.538 31.261 31.823 -0.039 0.000 0.645 151 V HN 0.252 nan 8.190 nan 0.000 0.447 152 V N 1.284 121.155 119.914 -0.072 0.000 3.241 152 V HA -0.061 4.030 4.120 -0.047 0.000 0.269 152 V C 2.268 178.309 176.094 -0.088 0.000 1.151 152 V CA 1.725 63.979 62.300 -0.077 0.000 1.158 152 V CB -1.101 30.684 31.823 -0.064 0.000 0.764 152 V HN 0.615 nan 8.190 nan 0.000 0.508 153 G N -0.472 108.268 108.800 -0.100 0.000 2.490 153 G HA2 -0.044 3.887 3.960 -0.047 0.000 0.211 153 G HA3 -0.044 3.887 3.960 -0.047 0.000 0.211 153 G C 1.613 176.424 174.900 -0.149 0.000 1.159 153 G CA -0.031 45.002 45.100 -0.111 0.000 0.819 153 G HN 0.365 nan 8.290 nan 0.000 0.539 154 K N 0.425 120.703 120.400 -0.203 0.000 2.116 154 K HA 0.171 4.463 4.320 -0.047 0.000 0.203 154 K C 2.333 178.832 176.600 -0.168 0.000 1.052 154 K CA 0.171 56.295 56.287 -0.271 0.000 0.952 154 K CB -0.781 31.463 32.500 -0.426 0.000 0.729 154 K HN 0.331 nan 8.250 nan 0.000 0.446 155 L N 1.438 122.582 121.223 -0.131 0.000 1.971 155 L HA -0.304 4.008 4.340 -0.047 0.000 0.215 155 L C 2.585 179.402 176.870 -0.087 0.000 1.072 155 L CA 1.656 56.437 54.840 -0.098 0.000 0.758 155 L CB -0.207 41.797 42.059 -0.093 0.000 0.889 155 L HN 0.193 nan 8.230 nan 0.000 0.433 156 Q N -0.747 118.999 119.800 -0.091 0.000 2.170 156 Q HA -0.273 4.039 4.340 -0.047 0.000 0.203 156 Q C 2.106 178.072 176.000 -0.058 0.000 0.976 156 Q CA 1.898 57.655 55.803 -0.076 0.000 0.858 156 Q CB -0.049 28.640 28.738 -0.081 0.000 0.907 156 Q HN 0.504 nan 8.270 nan 0.000 0.433 157 E N 0.220 120.373 120.200 -0.078 0.000 2.072 157 E HA -0.190 4.132 4.350 -0.047 0.000 0.191 157 E C 1.755 178.329 176.600 -0.042 0.000 0.985 157 E CA 0.857 57.215 56.400 -0.072 0.000 0.801 157 E CB 0.030 29.665 29.700 -0.108 0.000 0.750 157 E HN 0.377 nan 8.360 nan 0.000 0.452 158 I N 0.898 121.443 120.570 -0.042 0.000 2.110 158 I HA -0.295 3.847 4.170 -0.047 0.000 0.236 158 I C 2.551 178.700 176.117 0.054 0.000 1.068 158 I CA 0.786 62.085 61.300 -0.003 0.000 1.333 158 I CB -0.374 37.620 38.000 -0.012 0.000 1.054 158 I HN 0.149 nan 8.210 nan 0.000 0.402 159 L N 0.049 121.311 121.223 0.064 0.000 2.103 159 L HA -0.355 3.957 4.340 -0.047 0.000 0.215 159 L C 2.779 179.816 176.870 0.278 0.000 1.080 159 L CA 1.332 56.288 54.840 0.193 0.000 0.764 159 L CB -0.826 41.255 42.059 0.035 0.000 0.890 159 L HN 0.504 nan 8.230 nan 0.000 0.435 160 C N 0.222 119.597 119.300 0.125 0.000 2.429 160 C HA -0.170 4.262 4.460 -0.047 0.000 0.277 160 C C 2.175 177.192 174.990 0.045 0.000 1.262 160 C CA 1.001 60.061 59.018 0.069 0.000 1.733 160 C CB -0.789 26.941 27.740 -0.016 0.000 2.010 160 C HN 0.523 nan 8.230 nan 0.000 0.483 161 D N -0.035 120.389 120.400 0.040 0.000 2.392 161 D HA -0.056 4.556 4.640 -0.047 0.000 0.228 161 D C 1.882 178.208 176.300 0.043 0.000 1.003 161 D CA 0.892 54.910 54.000 0.029 0.000 0.917 161 D CB -0.138 40.676 40.800 0.024 0.000 0.890 161 D HN 0.555 nan 8.370 nan 0.000 0.532 162 M N -0.677 118.964 119.600 0.069 0.000 2.545 162 M HA 0.064 4.516 4.480 -0.047 0.000 0.264 162 M C 0.017 176.296 176.300 -0.034 0.000 1.155 162 M CA 0.079 55.399 55.300 0.034 0.000 1.162 162 M CB 0.376 33.026 32.600 0.083 0.000 1.330 162 M HN -0.118 nan 8.290 nan 0.000 0.479 163 L N 0.925 122.132 121.223 -0.026 0.000 2.464 163 L HA 0.278 4.589 4.340 -0.047 0.000 0.264 163 L C -1.903 175.037 176.870 0.116 0.000 1.199 163 L CA -2.110 52.739 54.840 0.014 0.000 0.818 163 L CB -1.006 41.134 42.059 0.135 0.000 1.102 163 L HN -0.158 nan 8.230 nan 0.000 0.473 164 P HA 0.013 nan 4.420 nan 0.000 0.269 164 P C -0.360 177.083 177.300 0.238 0.000 1.211 164 P CA 0.015 63.261 63.100 0.243 0.000 0.781 164 P CB 0.326 32.196 31.700 0.283 0.000 0.877 165 S N 1.025 116.811 115.700 0.143 0.000 2.558 165 S HA 0.058 4.499 4.470 -0.047 0.000 0.287 165 S C 1.633 176.271 174.600 0.062 0.000 1.321 165 S CA 0.281 58.522 58.200 0.067 0.000 1.048 165 S CB 0.231 63.465 63.200 0.056 0.000 0.844 165 S HN 0.550 nan 8.310 nan 0.000 0.512 166 A N 2.158 124.925 122.820 -0.089 0.000 2.125 166 A HA -0.132 4.160 4.320 -0.047 0.000 0.219 166 A C 1.790 179.382 177.584 0.013 0.000 1.156 166 A CA 1.475 53.399 52.037 -0.189 0.000 0.671 166 A CB -0.442 18.439 19.000 -0.200 0.000 0.794 166 A HN 0.929 nan 8.150 nan 0.000 0.459 167 D N -0.419 120.015 120.400 0.057 0.000 2.363 167 D HA -0.069 4.543 4.640 -0.047 0.000 0.226 167 D C 0.766 177.141 176.300 0.125 0.000 1.020 167 D CA 0.579 54.624 54.000 0.076 0.000 0.892 167 D CB -0.159 40.668 40.800 0.045 0.000 0.900 167 D HN 0.470 nan 8.370 nan 0.000 0.531 168 K N -0.396 120.139 120.400 0.226 0.000 2.498 168 K HA 0.140 4.432 4.320 -0.047 0.000 0.207 168 K C -0.344 176.431 176.600 0.291 0.000 1.033 168 K CA -0.389 56.027 56.287 0.215 0.000 1.138 168 K CB 0.240 32.848 32.500 0.180 0.000 0.860 168 K HN 0.088 nan 8.250 nan 0.000 0.490 169 W N 0.997 122.288 121.300 -0.016 0.000 2.467 169 W HA 0.243 4.877 4.660 -0.044 0.000 0.369 169 W C 0.981 177.475 176.519 -0.042 0.000 0.938 169 W CA -0.360 56.973 57.345 -0.019 0.000 1.845 169 W CB 0.521 29.973 29.460 -0.013 0.000 1.167 169 W HN 0.055 nan 8.180 nan 0.000 0.558 170 Q N 0.454 120.346 119.800 0.153 0.000 2.497 170 Q HA 0.019 4.331 4.340 -0.047 0.000 0.180 170 Q C 0.426 176.448 176.000 0.037 0.000 0.778 170 Q CA -0.152 55.695 55.803 0.073 0.000 0.803 170 Q CB -0.677 28.108 28.738 0.078 0.000 1.129 170 Q HN 0.215 nan 8.270 nan 0.000 0.597 171 E N 2.835 123.072 120.200 0.062 0.000 1.544 171 E HA -0.180 4.142 4.350 -0.047 0.000 0.167 171 E C -2.143 174.541 176.600 0.141 0.000 1.106 171 E CA -0.207 56.244 56.400 0.085 0.000 0.507 171 E CB -1.405 28.317 29.700 0.037 0.000 1.038 171 E HN 0.144 nan 8.360 nan 0.000 0.263 172 P HA 0.027 nan 4.420 nan 0.000 0.273 172 P C 0.935 178.442 177.300 0.346 0.000 1.250 172 P CA -0.456 62.767 63.100 0.205 0.000 0.793 172 P CB 0.453 32.241 31.700 0.147 0.000 1.011 173 I N -0.802 120.042 120.570 0.456 0.000 3.310 173 I HA -0.188 3.954 4.170 -0.047 0.000 0.345 173 I C 1.148 177.533 176.117 0.446 0.000 1.215 173 I CA 0.798 62.381 61.300 0.471 0.000 1.472 173 I CB -0.640 37.620 38.000 0.433 0.000 1.305 173 I HN 0.561 nan 8.210 nan 0.000 0.500 174 H N 3.635 122.855 119.070 0.250 0.000 2.237 174 H HA 0.180 4.707 4.556 -0.048 0.000 0.187 174 H C 0.587 175.866 175.328 -0.081 0.000 0.879 174 H CA 0.450 56.573 56.048 0.125 0.000 0.932 174 H CB 0.516 30.334 29.762 0.094 0.000 1.159 174 H HN 0.670 nan 8.280 nan 0.000 0.388 175 S N 1.837 117.622 115.700 0.143 0.000 2.592 175 S HA 0.105 4.547 4.470 -0.047 0.000 0.271 175 S C 1.261 175.654 174.600 -0.345 0.000 1.326 175 S CA -0.290 57.901 58.200 -0.015 0.000 1.024 175 S CB 2.007 65.234 63.200 0.046 0.000 0.921 175 S HN 0.356 nan 8.310 nan 0.000 0.527 176 K N 0.170 120.370 120.400 -0.332 0.000 2.360 176 K HA -0.073 4.219 4.320 -0.047 0.000 0.201 176 K C -0.854 175.238 176.600 -0.848 0.000 1.046 176 K CA 1.207 57.123 56.287 -0.618 0.000 0.945 176 K CB 0.013 32.205 32.500 -0.513 0.000 0.750 176 K HN 0.582 nan 8.250 nan 0.000 0.464 177 Y N 0.283 120.505 120.300 -0.131 0.000 2.338 177 Y HA 0.334 4.855 4.550 -0.049 0.000 0.333 177 Y C -0.459 175.446 175.900 0.008 0.000 0.968 177 Y CA -1.321 56.746 58.100 -0.054 0.000 1.123 177 Y CB 1.416 39.909 38.460 0.056 0.000 1.165 177 Y HN -0.178 nan 8.280 nan 0.000 0.452 178 I N 5.084 125.733 120.570 0.131 0.000 2.355 178 I HA 0.371 4.512 4.170 -0.047 0.000 0.288 178 I C -0.681 175.619 176.117 0.305 0.000 0.999 178 I CA -0.859 60.590 61.300 0.249 0.000 1.163 178 I CB 1.199 39.343 38.000 0.240 0.000 1.316 178 I HN 0.258 nan 8.210 nan 0.000 0.454 179 V N 7.422 127.518 119.914 0.304 0.000 2.384 179 V HA 0.485 4.577 4.120 -0.047 0.000 0.287 179 V C 0.121 176.256 176.094 0.069 0.000 1.020 179 V CA -0.567 61.871 62.300 0.230 0.000 0.850 179 V CB 2.182 34.165 31.823 0.268 0.000 0.987 179 V HN 0.444 nan 8.190 nan 0.000 0.436 180 L N 6.374 127.615 121.223 0.029 0.000 2.329 180 L HA 0.798 5.110 4.340 -0.047 0.000 0.279 180 L C -0.646 176.160 176.870 -0.107 0.000 1.014 180 L CA -0.419 54.331 54.840 -0.151 0.000 0.814 180 L CB 1.582 43.600 42.059 -0.069 0.000 1.257 180 L HN 0.727 nan 8.230 nan 0.000 0.424 181 F N -0.111 119.841 119.950 0.004 0.000 2.741 181 F HA 0.959 5.454 4.527 -0.053 0.000 0.313 181 F C -0.036 175.645 175.800 -0.199 0.000 1.153 181 F CA -1.040 56.936 58.000 -0.040 0.000 0.931 181 F CB 1.165 40.166 39.000 0.003 0.000 1.335 181 F HN 0.705 nan 8.300 nan 0.000 0.460 182 G N -0.186 108.728 108.800 0.190 0.000 2.371 182 G HA2 0.366 4.298 3.960 -0.047 0.000 0.663 182 G HA3 0.366 4.298 3.960 -0.047 0.000 0.663 182 G C -0.910 174.134 174.900 0.240 0.000 1.311 182 G CA -0.633 44.473 45.100 0.010 0.000 0.985 182 G HN 1.347 nan 8.290 nan 0.000 0.566 183 S N 0.267 116.100 115.700 0.222 0.000 4.002 183 S HA 0.182 4.623 4.470 -0.047 0.000 0.478 183 S C 1.325 176.015 174.600 0.150 0.000 1.092 183 S CA 1.389 59.709 58.200 0.200 0.000 0.838 183 S CB -0.280 62.979 63.200 0.098 0.000 0.749 183 S HN 2.127 nan 8.310 nan 0.000 0.453 184 T N 1.052 115.684 114.554 0.130 0.000 2.853 184 T HA 0.462 4.784 4.350 -0.047 0.000 0.298 184 T C 1.549 176.272 174.700 0.039 0.000 0.978 184 T CA -0.064 62.077 62.100 0.068 0.000 1.152 184 T CB 0.744 69.634 68.868 0.036 0.000 0.914 184 T HN 1.679 nan 8.240 nan 0.000 0.539 185 G N 2.494 111.304 108.800 0.017 0.000 2.234 185 G HA2 -0.263 3.669 3.960 -0.047 0.000 0.260 185 G HA3 -0.263 3.669 3.960 -0.047 0.000 0.260 185 G C 1.214 176.114 174.900 0.000 0.000 0.987 185 G CA 0.422 45.523 45.100 0.003 0.000 0.625 185 G HN 1.543 nan 8.290 nan 0.000 0.532 186 A N -0.030 122.795 122.820 0.007 0.000 1.978 186 A HA 0.444 4.736 4.320 -0.047 0.000 0.220 186 A C 2.455 180.024 177.584 -0.025 0.000 1.170 186 A CA 2.452 54.486 52.037 -0.005 0.000 0.636 186 A CB -0.447 18.546 19.000 -0.011 0.000 0.810 186 A HN 2.584 nan 8.150 nan 0.000 0.448 187 G N -1.294 107.485 108.800 -0.035 0.000 2.462 187 G HA2 -0.094 3.838 3.960 -0.047 0.000 0.124 187 G HA3 -0.094 3.838 3.960 -0.047 0.000 0.124 187 G C 0.379 175.229 174.900 -0.083 0.000 1.062 187 G CA 0.340 45.404 45.100 -0.060 0.000 0.764 187 G HN 0.388 nan 8.290 nan 0.000 0.485 188 K N -0.512 119.847 120.400 -0.067 0.000 2.005 188 K HA 0.007 4.298 4.320 -0.047 0.000 0.206 188 K C 2.639 179.176 176.600 -0.104 0.000 1.044 188 K CA 1.754 57.998 56.287 -0.072 0.000 0.942 188 K CB -0.196 32.293 32.500 -0.017 0.000 0.727 188 K HN 0.293 nan 8.250 nan 0.000 0.439 189 T N 0.925 115.413 114.554 -0.109 0.000 2.595 189 T HA -0.161 4.161 4.350 -0.047 0.000 0.264 189 T C 1.999 176.559 174.700 -0.233 0.000 1.058 189 T CA 2.025 64.026 62.100 -0.165 0.000 1.166 189 T CB -0.575 68.196 68.868 -0.162 0.000 0.863 189 T HN 0.239 nan 8.240 nan 0.000 0.415 190 T N 1.791 116.226 114.554 -0.198 0.000 2.685 190 T HA -0.176 4.146 4.350 -0.047 0.000 0.268 190 T C 2.204 176.761 174.700 -0.239 0.000 1.034 190 T CA 1.948 63.921 62.100 -0.211 0.000 1.149 190 T CB -0.785 68.003 68.868 -0.134 0.000 0.860 190 T HN 0.429 nan 8.240 nan 0.000 0.449 191 T N 1.763 116.192 114.554 -0.209 0.000 2.777 191 T HA 0.011 4.333 4.350 -0.047 0.000 0.266 191 T C 1.865 176.377 174.700 -0.312 0.000 1.040 191 T CA 0.685 62.639 62.100 -0.243 0.000 1.141 191 T CB -0.426 68.309 68.868 -0.222 0.000 0.868 191 T HN 0.096 nan 8.240 nan 0.000 0.444 192 L N 1.669 122.729 121.223 -0.271 0.000 2.012 192 L HA -0.031 4.281 4.340 -0.047 0.000 0.210 192 L C 2.655 179.300 176.870 -0.374 0.000 1.073 192 L CA 1.989 56.677 54.840 -0.253 0.000 0.748 192 L CB -1.103 40.904 42.059 -0.087 0.000 0.891 192 L HN 0.247 nan 8.230 nan 0.000 0.431 193 A N -0.996 121.544 122.820 -0.466 0.000 1.940 193 A HA -0.265 4.026 4.320 -0.047 0.000 0.219 193 A C 2.318 179.645 177.584 -0.429 0.000 1.176 193 A CA 2.073 53.656 52.037 -0.758 0.000 0.631 193 A CB -0.498 17.607 19.000 -1.493 0.000 0.814 193 A HN 0.530 nan 8.150 nan 0.000 0.446 194 K N -0.412 119.779 120.400 -0.348 0.000 1.984 194 K HA -0.037 4.255 4.320 -0.047 0.000 0.209 194 K C 1.898 178.317 176.600 -0.301 0.000 1.046 194 K CA 1.467 57.610 56.287 -0.240 0.000 0.934 194 K CB -0.482 31.883 32.500 -0.226 0.000 0.717 194 K HN 0.462 nan 8.250 nan 0.000 0.438 195 L N 0.900 121.861 121.223 -0.437 0.000 2.021 195 L HA -0.296 4.016 4.340 -0.047 0.000 0.215 195 L C 2.661 179.207 176.870 -0.540 0.000 1.074 195 L CA 1.508 56.056 54.840 -0.486 0.000 0.760 195 L CB -0.837 40.903 42.059 -0.533 0.000 0.889 195 L HN 0.269 nan 8.230 nan 0.000 0.433 196 A N 0.096 122.321 122.820 -0.991 0.000 1.851 196 A HA -0.242 4.050 4.320 -0.047 0.000 0.216 196 A C 2.583 179.964 177.584 -0.338 0.000 1.195 196 A CA 2.218 53.590 52.037 -1.108 0.000 0.622 196 A CB -1.060 17.286 19.000 -1.089 0.000 0.831 196 A HN 0.422 nan 8.150 nan 0.000 0.444 197 A N 0.108 122.829 122.820 -0.166 0.000 1.884 197 A HA -0.195 4.097 4.320 -0.047 0.000 0.219 197 A C 2.058 179.585 177.584 -0.096 0.000 1.197 197 A CA 1.963 53.971 52.037 -0.049 0.000 0.637 197 A CB -0.752 18.274 19.000 0.043 0.000 0.827 197 A HN 0.466 nan 8.150 nan 0.000 0.450 198 I N 0.883 121.382 120.570 -0.120 0.000 2.053 198 I HA -0.274 3.868 4.170 -0.047 0.000 0.236 198 I C 2.632 178.697 176.117 -0.086 0.000 1.038 198 I CA 2.388 63.633 61.300 -0.092 0.000 1.304 198 I CB -1.705 36.242 38.000 -0.088 0.000 1.023 198 I HN 0.558 nan 8.210 nan 0.000 0.395 199 S N -0.164 115.488 115.700 -0.081 0.000 2.723 199 S HA -0.101 4.341 4.470 -0.047 0.000 0.231 199 S C 1.531 176.074 174.600 -0.094 0.000 0.967 199 S CA 0.546 58.698 58.200 -0.079 0.000 0.958 199 S CB -0.550 62.606 63.200 -0.072 0.000 0.778 199 S HN 0.575 nan 8.310 nan 0.000 0.537 200 M N -0.036 119.502 119.600 -0.104 0.000 2.338 200 M HA 0.369 4.821 4.480 -0.047 0.000 0.276 200 M C 0.624 176.792 176.300 -0.219 0.000 1.057 200 M CA 0.534 55.769 55.300 -0.108 0.000 1.079 200 M CB 0.273 32.832 32.600 -0.068 0.000 1.547 200 M HN 0.409 nan 8.290 nan 0.000 0.549 201 L N -1.625 119.463 121.223 -0.225 0.000 2.766 201 L HA 0.295 4.607 4.340 -0.047 0.000 0.241 201 L C 1.038 177.748 176.870 -0.266 0.000 1.080 201 L CA 0.103 54.763 54.840 -0.300 0.000 0.909 201 L CB 0.049 42.009 42.059 -0.165 0.000 1.277 201 L HN 0.111 nan 8.230 nan 0.000 0.510 202 E N 0.549 120.654 120.200 -0.159 0.000 2.465 202 E HA 0.098 4.420 4.350 -0.047 0.000 0.195 202 E C 0.637 177.200 176.600 -0.061 0.000 1.028 202 E CA -0.011 56.338 56.400 -0.085 0.000 0.899 202 E CB 0.629 30.307 29.700 -0.036 0.000 1.032 202 E HN 0.092 nan 8.360 nan 0.000 0.468 203 K N -0.984 119.356 120.400 -0.101 0.000 2.548 203 K HA 0.026 4.318 4.320 -0.047 0.000 0.193 203 K C -0.018 176.610 176.600 0.046 0.000 1.714 203 K CA 0.072 56.344 56.287 -0.025 0.000 1.024 203 K CB 0.378 32.846 32.500 -0.054 0.000 1.484 203 K HN 0.095 nan 8.250 nan 0.000 0.602 204 H N 0.347 119.397 119.070 -0.032 0.000 3.888 204 H HA -0.207 4.321 4.556 -0.046 0.000 0.200 204 H C -0.031 175.280 175.328 -0.029 0.000 0.974 204 H CA 1.728 57.761 56.048 -0.026 0.000 1.220 204 H CB -0.835 28.915 29.762 -0.020 0.000 1.120 204 H HN 0.214 nan 8.280 nan 0.000 0.335 205 K N 1.619 122.044 120.400 0.041 0.000 2.339 205 K HA 0.064 4.356 4.320 -0.047 0.000 0.260 205 K C 0.792 177.411 176.600 0.030 0.000 0.989 205 K CA 0.246 56.538 56.287 0.010 0.000 0.888 205 K CB 0.487 32.933 32.500 -0.090 0.000 0.983 205 K HN 0.116 nan 8.250 nan 0.000 0.515 206 K N 1.667 122.101 120.400 0.057 0.000 2.285 206 K HA 0.207 4.499 4.320 -0.047 0.000 0.286 206 K C -0.099 176.585 176.600 0.140 0.000 1.072 206 K CA -0.131 56.228 56.287 0.120 0.000 0.913 206 K CB 0.430 33.001 32.500 0.118 0.000 1.067 206 K HN 0.348 nan 8.250 nan 0.000 0.479 207 I N 2.573 123.194 120.570 0.084 0.000 2.472 207 I HA 0.239 4.381 4.170 -0.047 0.000 0.290 207 I C 0.028 175.969 176.117 -0.294 0.000 1.016 207 I CA -0.129 61.156 61.300 -0.025 0.000 1.348 207 I CB 1.379 39.349 38.000 -0.051 0.000 1.417 207 I HN 0.643 nan 8.210 nan 0.000 0.521 208 A N 6.362 128.863 122.820 -0.532 0.000 2.486 208 A HA 0.796 5.088 4.320 -0.047 0.000 0.300 208 A C -1.423 175.777 177.584 -0.641 0.000 1.048 208 A CA -0.365 51.126 52.037 -0.910 0.000 0.696 208 A CB 1.074 19.189 19.000 -1.476 0.000 1.278 208 A HN 0.460 nan 8.150 nan 0.000 0.405 209 F N 0.699 120.494 119.950 -0.258 0.000 2.546 209 F HA 0.760 5.265 4.527 -0.036 0.000 0.320 209 F C 0.036 175.918 175.800 0.138 0.000 1.076 209 F CA -0.800 57.215 58.000 0.026 0.000 0.928 209 F CB 2.133 41.169 39.000 0.059 0.000 1.189 209 F HN 0.379 nan 8.300 nan 0.000 0.465 210 I N 1.722 122.574 120.570 0.470 0.000 2.548 210 I HA 0.241 4.383 4.170 -0.047 0.000 0.287 210 I C -0.771 175.552 176.117 0.344 0.000 1.103 210 I CA -0.420 61.133 61.300 0.422 0.000 1.049 210 I CB 2.478 40.781 38.000 0.504 0.000 1.232 210 I HN 0.476 nan 8.210 nan 0.000 0.429 211 T N 2.477 117.173 114.554 0.237 0.000 2.823 211 T HA 0.308 4.630 4.350 -0.047 0.000 0.279 211 T C 0.324 175.081 174.700 0.096 0.000 0.998 211 T CA -0.106 62.074 62.100 0.134 0.000 0.994 211 T CB 1.580 70.475 68.868 0.045 0.000 0.960 211 T HN 0.651 nan 8.240 nan 0.000 0.448 212 T N 2.416 116.996 114.554 0.044 0.000 3.054 212 T HA 0.161 4.483 4.350 -0.047 0.000 0.255 212 T C 0.548 175.211 174.700 -0.063 0.000 1.035 212 T CA -0.175 61.914 62.100 -0.019 0.000 0.941 212 T CB -0.126 68.707 68.868 -0.057 0.000 1.026 212 T HN 0.620 nan 8.240 nan 0.000 0.533 213 D N 1.920 122.284 120.400 -0.060 0.000 2.662 213 D HA 0.058 4.669 4.640 -0.047 0.000 0.228 213 D C 1.148 177.345 176.300 -0.172 0.000 1.093 213 D CA 0.173 54.111 54.000 -0.104 0.000 1.075 213 D CB 0.430 41.162 40.800 -0.114 0.000 1.122 213 D HN 0.239 nan 8.370 nan 0.000 0.475 214 T N 1.369 115.792 114.554 -0.218 0.000 2.595 214 T HA -0.199 4.123 4.350 -0.047 0.000 0.264 214 T C 0.997 175.594 174.700 -0.172 0.000 1.058 214 T CA 1.079 62.941 62.100 -0.396 0.000 1.166 214 T CB -0.268 68.273 68.868 -0.546 0.000 0.863 214 T HN 0.525 nan 8.240 nan 0.000 0.415 219 A N 0.602 123.341 122.820 -0.135 0.000 2.088 219 A HA 0.446 4.737 4.320 -0.047 0.000 0.218 219 A C 0.841 178.337 177.584 -0.146 0.000 1.420 219 A CA 1.498 53.431 52.037 -0.173 0.000 1.371 219 A CB -1.022 17.796 19.000 -0.303 0.000 0.788 219 A HN 1.128 nan 8.150 nan 0.000 0.575 220 V N -2.176 117.678 119.914 -0.100 0.000 3.406 220 V HA 0.078 4.170 4.120 -0.047 0.000 0.266 220 V C 1.434 177.492 176.094 -0.061 0.000 1.697 220 V CA 0.147 62.397 62.300 -0.083 0.000 1.046 220 V CB -0.030 31.753 31.823 -0.066 0.000 0.879 220 V HN 0.411 nan 8.190 nan 0.000 0.399 221 E N 0.922 121.093 120.200 -0.049 0.000 2.358 221 E HA -0.136 4.186 4.350 -0.047 0.000 0.195 221 E C 1.906 178.480 176.600 -0.042 0.000 1.010 221 E CA 0.805 57.185 56.400 -0.033 0.000 0.856 221 E CB 0.233 29.921 29.700 -0.020 0.000 0.795 221 E HN 0.755 nan 8.360 nan 0.000 0.504 222 Q N 0.449 120.213 119.800 -0.059 0.000 2.030 222 Q HA -0.175 4.137 4.340 -0.047 0.000 0.204 222 Q C 2.130 178.085 176.000 -0.075 0.000 0.986 222 Q CA 1.183 56.949 55.803 -0.061 0.000 0.843 222 Q CB -0.073 28.617 28.738 -0.081 0.000 0.904 222 Q HN 0.189 nan 8.270 nan 0.000 0.420 223 L N 0.898 122.042 121.223 -0.132 0.000 2.217 223 L HA -0.098 4.214 4.340 -0.047 0.000 0.211 223 L C 2.180 178.939 176.870 -0.185 0.000 1.107 223 L CA 1.654 56.356 54.840 -0.229 0.000 0.783 223 L CB -0.355 41.515 42.059 -0.316 0.000 0.919 223 L HN 0.123 nan 8.230 nan 0.000 0.442 224 K N -0.673 119.671 120.400 -0.093 0.000 2.057 224 K HA -0.125 4.167 4.320 -0.047 0.000 0.206 224 K C 2.015 178.604 176.600 -0.018 0.000 1.050 224 K CA 2.075 58.337 56.287 -0.042 0.000 0.935 224 K CB -0.662 31.833 32.500 -0.009 0.000 0.715 224 K HN 0.516 nan 8.250 nan 0.000 0.439 225 T N -1.698 112.848 114.554 -0.014 0.000 2.777 225 T HA -0.178 4.143 4.350 -0.047 0.000 0.266 225 T C 1.957 176.649 174.700 -0.013 0.000 1.040 225 T CA 1.255 63.349 62.100 -0.010 0.000 1.141 225 T CB -0.862 68.001 68.868 -0.008 0.000 0.868 225 T HN 0.283 nan 8.240 nan 0.000 0.444 226 Y N 2.683 122.913 120.300 -0.116 0.000 2.145 226 Y HA 0.067 4.593 4.550 -0.040 0.000 0.286 226 Y C 2.819 178.670 175.900 -0.081 0.000 1.145 226 Y CA 1.031 59.061 58.100 -0.118 0.000 1.148 226 Y CB -0.970 37.378 38.460 -0.187 0.000 0.981 226 Y HN 0.279 nan 8.280 nan 0.000 0.507 227 A N -0.029 122.849 122.820 0.096 0.000 1.978 227 A HA -0.263 4.029 4.320 -0.047 0.000 0.220 227 A C 2.231 179.876 177.584 0.102 0.000 1.170 227 A CA 2.003 54.150 52.037 0.183 0.000 0.636 227 A CB -0.852 18.206 19.000 0.097 0.000 0.810 227 A HN 0.681 nan 8.150 nan 0.000 0.448 228 E N -0.195 120.014 120.200 0.016 0.000 2.046 228 E HA -0.103 4.219 4.350 -0.047 0.000 0.190 228 E C 1.842 178.411 176.600 -0.052 0.000 0.982 228 E CA 0.827 57.226 56.400 -0.002 0.000 0.800 228 E CB -0.193 29.502 29.700 -0.007 0.000 0.756 228 E HN 0.639 nan 8.360 nan 0.000 0.449 229 L N 0.431 121.574 121.223 -0.133 0.000 2.261 229 L HA -0.190 4.122 4.340 -0.047 0.000 0.216 229 L C 1.657 178.419 176.870 -0.181 0.000 1.114 229 L CA 0.475 55.204 54.840 -0.185 0.000 0.777 229 L CB -0.103 41.777 42.059 -0.298 0.000 0.910 229 L HN 0.207 nan 8.230 nan 0.000 0.440 230 L N -1.269 119.857 121.223 -0.161 0.000 2.693 230 L HA 0.133 4.445 4.340 -0.047 0.000 0.235 230 L C 0.560 177.427 176.870 -0.005 0.000 1.127 230 L CA 0.315 55.103 54.840 -0.087 0.000 0.914 230 L CB -0.214 41.817 42.059 -0.046 0.000 1.193 230 L HN 0.161 nan 8.230 nan 0.000 0.502 231 Q N -0.264 119.541 119.800 0.009 0.000 2.454 231 Q HA -0.166 4.146 4.340 -0.047 0.000 0.341 231 Q C -0.093 175.950 176.000 0.071 0.000 1.437 231 Q CA 0.626 56.453 55.803 0.039 0.000 0.935 231 Q CB -1.498 27.257 28.738 0.029 0.000 1.164 231 Q HN 0.450 nan 8.270 nan 0.000 0.373 232 A N 1.487 124.369 122.820 0.103 0.000 2.449 232 A HA 0.862 5.154 4.320 -0.047 0.000 0.302 232 A C -2.538 175.118 177.584 0.119 0.000 1.048 232 A CA -1.344 50.753 52.037 0.100 0.000 0.708 232 A CB 1.564 20.630 19.000 0.110 0.000 1.274 232 A HN 0.122 nan 8.150 nan 0.000 0.410 233 P HA 0.517 nan 4.420 nan 0.000 0.285 233 P C -1.123 176.224 177.300 0.079 0.000 1.259 233 P CA -0.216 62.911 63.100 0.045 0.000 0.794 233 P CB 1.387 33.107 31.700 0.033 0.000 0.940 234 L N 1.312 122.660 121.223 0.209 0.000 2.381 234 L HA 0.711 5.023 4.340 -0.047 0.000 0.268 234 L C -0.804 176.234 176.870 0.281 0.000 0.997 234 L CA -0.320 54.688 54.840 0.281 0.000 0.818 234 L CB 2.271 44.457 42.059 0.212 0.000 1.310 234 L HN 0.111 nan 8.230 nan 0.000 0.416 235 E N 3.181 123.579 120.200 0.331 0.000 2.191 235 E HA 0.427 4.749 4.350 -0.047 0.000 0.263 235 E C -1.196 175.537 176.600 0.222 0.000 0.881 235 E CA -0.497 56.059 56.400 0.260 0.000 0.757 235 E CB 2.283 32.125 29.700 0.236 0.000 1.147 235 E HN 0.590 nan 8.360 nan 0.000 0.414 236 V N 2.827 122.851 119.914 0.183 0.000 2.583 236 V HA 0.252 4.344 4.120 -0.047 0.000 0.287 236 V C 0.099 176.319 176.094 0.211 0.000 1.051 236 V CA -0.432 61.966 62.300 0.163 0.000 1.010 236 V CB 0.982 32.895 31.823 0.150 0.000 0.988 236 V HN 0.728 nan 8.190 nan 0.000 0.478 237 C N 4.503 123.907 119.300 0.173 0.000 2.431 237 C HA 0.524 4.956 4.460 -0.047 0.000 0.321 237 C C 0.464 175.543 174.990 0.148 0.000 1.202 237 C CA -0.787 58.375 59.018 0.240 0.000 1.398 237 C CB 0.696 28.617 27.740 0.302 0.000 2.047 237 C HN 0.891 nan 8.230 nan 0.000 0.465 238 Y N 1.320 121.669 120.300 0.082 0.000 2.205 238 Y HA 0.114 4.640 4.550 -0.040 0.000 0.292 238 Y C 1.799 177.730 175.900 0.052 0.000 1.119 238 Y CA 0.942 59.080 58.100 0.063 0.000 1.117 238 Y CB -0.418 38.074 38.460 0.052 0.000 1.037 238 Y HN 0.534 nan 8.280 nan 0.000 0.510 239 T N 1.407 116.101 114.554 0.234 0.000 2.934 239 T HA 0.166 4.488 4.350 -0.047 0.000 0.283 239 T C 1.083 175.854 174.700 0.118 0.000 1.005 239 T CA -0.718 61.462 62.100 0.133 0.000 1.041 239 T CB 1.575 70.503 68.868 0.100 0.000 1.042 239 T HN 0.256 nan 8.240 nan 0.000 0.505 240 K N 1.327 121.772 120.400 0.076 0.000 2.218 240 K HA -0.192 4.100 4.320 -0.047 0.000 0.205 240 K C 1.405 178.071 176.600 0.111 0.000 1.046 240 K CA 1.717 58.054 56.287 0.083 0.000 0.933 240 K CB -0.038 32.482 32.500 0.034 0.000 0.728 240 K HN 0.627 nan 8.250 nan 0.000 0.454 241 E N 1.377 121.624 120.200 0.078 0.000 2.031 241 E HA -0.172 4.149 4.350 -0.047 0.000 0.193 241 E C 2.105 178.741 176.600 0.060 0.000 0.994 241 E CA 1.441 57.873 56.400 0.054 0.000 0.800 241 E CB -0.081 29.641 29.700 0.037 0.000 0.752 241 E HN 0.442 nan 8.360 nan 0.000 0.447 242 E N 0.271 120.526 120.200 0.091 0.000 2.085 242 E HA -0.207 4.115 4.350 -0.047 0.000 0.194 242 E C 1.867 178.523 176.600 0.094 0.000 0.994 242 E CA 0.913 57.370 56.400 0.094 0.000 0.801 242 E CB -0.216 29.577 29.700 0.155 0.000 0.743 242 E HN 0.170 nan 8.360 nan 0.000 0.453 243 F N 1.511 121.461 119.950 0.001 0.000 2.408 243 F HA -0.181 4.318 4.527 -0.047 0.000 0.300 243 F C 2.303 178.062 175.800 -0.068 0.000 1.090 243 F CA 1.222 59.207 58.000 -0.025 0.000 1.427 243 F CB 0.140 39.116 39.000 -0.040 0.000 1.070 243 F HN -0.060 nan 8.300 nan 0.000 0.549 244 Q N 0.224 119.970 119.800 -0.090 0.000 2.204 244 Q HA -0.083 4.229 4.340 -0.047 0.000 0.198 244 Q C 2.114 177.997 176.000 -0.196 0.000 0.946 244 Q CA 1.452 57.153 55.803 -0.171 0.000 0.859 244 Q CB -0.235 28.473 28.738 -0.050 0.000 0.946 244 Q HN 0.524 nan 8.270 nan 0.000 0.474 245 Q N -0.464 119.254 119.800 -0.137 0.000 2.084 245 Q HA -0.086 4.226 4.340 -0.047 0.000 0.202 245 Q C 1.997 177.857 176.000 -0.233 0.000 0.978 245 Q CA 1.469 57.190 55.803 -0.137 0.000 0.844 245 Q CB -0.275 28.413 28.738 -0.082 0.000 0.898 245 Q HN 0.481 nan 8.270 nan 0.000 0.426 246 A N 1.505 124.152 122.820 -0.288 0.000 1.978 246 A HA -0.222 4.070 4.320 -0.047 0.000 0.220 246 A C 1.883 179.075 177.584 -0.653 0.000 1.170 246 A CA 1.379 53.142 52.037 -0.458 0.000 0.636 246 A CB -0.266 18.552 19.000 -0.304 0.000 0.810 246 A HN 0.173 nan 8.150 nan 0.000 0.448 247 K N -0.252 119.864 120.400 -0.473 0.000 2.025 247 K HA -0.156 4.136 4.320 -0.047 0.000 0.207 247 K C 1.846 178.355 176.600 -0.153 0.000 1.049 247 K CA 1.509 57.635 56.287 -0.267 0.000 0.933 247 K CB -0.318 31.984 32.500 -0.329 0.000 0.714 247 K HN 0.624 nan 8.250 nan 0.000 0.438 248 E N 1.023 121.120 120.200 -0.171 0.000 2.160 248 E HA -0.204 4.118 4.350 -0.047 0.000 0.195 248 E C 1.975 178.513 176.600 -0.105 0.000 0.991 248 E CA 0.740 57.085 56.400 -0.092 0.000 0.810 248 E CB -0.145 29.504 29.700 -0.085 0.000 0.742 248 E HN 0.078 nan 8.360 nan 0.000 0.466 249 L N 0.287 121.345 121.223 -0.275 0.000 2.079 249 L HA -0.155 4.157 4.340 -0.047 0.000 0.210 249 L C 1.095 177.966 176.870 0.000 0.000 1.081 249 L CA 1.670 56.353 54.840 -0.261 0.000 0.752 249 L CB -0.186 41.542 42.059 -0.551 0.000 0.896 249 L HN 0.011 nan 8.230 nan 0.000 0.433 250 F N -0.612 119.430 119.950 0.153 0.000 2.819 250 F HA 0.285 4.784 4.527 -0.048 0.000 0.294 250 F C 2.122 178.042 175.800 0.201 0.000 1.166 250 F CA -0.024 58.153 58.000 0.295 0.000 1.374 250 F CB -1.746 37.309 39.000 0.091 0.000 0.956 250 F HN 0.152 nan 8.300 nan 0.000 0.509 251 S N -0.848 114.992 115.700 0.232 0.000 2.500 251 S HA -0.121 4.320 4.470 -0.047 0.000 0.239 251 S C 0.845 175.515 174.600 0.115 0.000 0.989 251 S CA 0.877 59.161 58.200 0.140 0.000 0.951 251 S CB -0.424 62.820 63.200 0.073 0.000 0.759 251 S HN 0.545 nan 8.310 nan 0.000 0.523 252 E N -0.334 119.950 120.200 0.140 0.000 3.157 252 E HA 0.347 4.669 4.350 -0.047 0.000 0.203 252 E C -1.409 175.155 176.600 -0.059 0.000 0.982 252 E CA -0.303 56.112 56.400 0.026 0.000 1.217 252 E CB 0.490 30.176 29.700 -0.022 0.000 1.123 252 E HN 0.476 nan 8.360 nan 0.000 0.457 253 Y N 0.183 120.502 120.300 0.031 0.000 2.468 253 Y HA 0.181 4.705 4.550 -0.044 0.000 0.342 253 Y C 1.131 176.983 175.900 -0.080 0.000 1.021 253 Y CA -0.822 57.263 58.100 -0.025 0.000 1.079 253 Y CB 1.424 39.854 38.460 -0.049 0.000 1.226 253 Y HN -0.051 nan 8.280 nan 0.000 0.460 254 D N 0.237 120.723 120.400 0.143 0.000 2.096 254 D HA -0.123 4.488 4.640 -0.047 0.000 0.200 254 D C -0.159 176.179 176.300 0.064 0.000 0.980 254 D CA 1.653 55.728 54.000 0.126 0.000 0.860 254 D CB 0.052 40.954 40.800 0.170 0.000 1.005 254 D HN 0.531 nan 8.370 nan 0.000 0.449 255 H N -0.940 117.984 119.070 -0.243 0.000 2.572 255 H HA 0.458 4.985 4.556 -0.048 0.000 0.359 255 H C -0.860 174.045 175.328 -0.705 0.000 1.134 255 H CA -0.786 54.956 56.048 -0.510 0.000 1.187 255 H CB 2.491 31.893 29.762 -0.600 0.000 1.597 255 H HN -0.182 nan 8.280 nan 0.000 0.524 256 V N 4.134 123.641 119.914 -0.677 0.000 2.349 256 V HA 0.173 4.265 4.120 -0.047 0.000 0.284 256 V C -0.563 175.327 176.094 -0.339 0.000 1.014 256 V CA -0.754 61.262 62.300 -0.474 0.000 0.826 256 V CB 0.228 31.947 31.823 -0.173 0.000 1.009 256 V HN 0.496 nan 8.190 nan 0.000 0.431 257 F N 3.491 123.406 119.950 -0.058 0.000 2.445 257 F HA 0.451 4.951 4.527 -0.045 0.000 0.359 257 F C 0.400 176.354 175.800 0.256 0.000 1.101 257 F CA -0.494 57.553 58.000 0.077 0.000 1.177 257 F CB 1.207 40.185 39.000 -0.037 0.000 1.110 257 F HN 0.199 nan 8.300 nan 0.000 0.522 258 V N 3.458 123.615 119.914 0.405 0.000 2.313 258 V HA 0.180 4.272 4.120 -0.047 0.000 0.278 258 V C -0.316 175.941 176.094 0.272 0.000 1.017 258 V CA -0.741 61.783 62.300 0.374 0.000 0.823 258 V CB 1.164 33.219 31.823 0.385 0.000 1.010 258 V HN 0.587 nan 8.190 nan 0.000 0.443 259 D N 3.868 124.407 120.400 0.232 0.000 2.255 259 D HA 0.502 5.114 4.640 -0.047 0.000 0.249 259 D C 0.151 176.515 176.300 0.106 0.000 1.078 259 D CA 0.095 54.173 54.000 0.129 0.000 0.896 259 D CB 1.862 42.693 40.800 0.051 0.000 1.194 259 D HN 0.660 nan 8.370 nan 0.000 0.429 260 T N -0.225 114.394 114.554 0.109 0.000 2.908 260 T HA 0.765 5.087 4.350 -0.047 0.000 0.290 260 T C -0.051 174.711 174.700 0.103 0.000 1.034 260 T CA -1.007 61.162 62.100 0.115 0.000 1.010 260 T CB 1.463 70.456 68.868 0.207 0.000 1.068 260 T HN 0.415 nan 8.240 nan 0.000 0.481 261 A N 1.031 123.897 122.820 0.076 0.000 2.445 261 A HA 0.661 4.953 4.320 -0.047 0.000 0.242 261 A C 0.758 178.422 177.584 0.133 0.000 1.075 261 A CA -0.128 51.932 52.037 0.039 0.000 0.777 261 A CB -0.421 18.588 19.000 0.016 0.000 1.013 261 A HN 1.340 nan 8.150 nan 0.000 0.493 262 G N 1.245 110.095 108.800 0.083 0.000 2.416 262 G HA2 0.625 4.557 3.960 -0.047 0.000 0.329 262 G HA3 0.625 4.557 3.960 -0.047 0.000 0.329 262 G C -0.038 174.838 174.900 -0.039 0.000 1.173 262 G CA -0.695 44.494 45.100 0.149 0.000 0.929 262 G HN 0.936 nan 8.290 nan 0.000 0.475 263 R N 0.940 121.283 120.500 -0.261 0.000 3.407 263 R HA 0.393 4.705 4.340 -0.047 0.000 0.249 263 R C -1.095 174.945 176.300 -0.433 0.000 1.359 263 R CA -0.977 54.826 56.100 -0.495 0.000 1.012 263 R CB 0.246 29.938 30.300 -1.015 0.000 1.511 263 R HN 0.400 nan 8.270 nan 0.000 0.474 264 N N 1.014 119.427 118.700 -0.478 0.000 2.801 264 N HA 0.200 4.912 4.740 -0.047 0.000 0.235 264 N C -0.376 175.049 175.510 -0.142 0.000 1.069 264 N CA -0.203 52.749 53.050 -0.164 0.000 0.946 264 N CB -0.026 38.423 38.487 -0.063 0.000 1.212 264 N HN 0.339 nan 8.380 nan 0.000 0.509 265 F N 1.375 121.397 119.950 0.120 0.000 2.724 265 F HA -0.032 4.461 4.527 -0.056 0.000 0.297 265 F C 2.176 178.001 175.800 0.041 0.000 1.200 265 F CA 0.448 58.497 58.000 0.082 0.000 1.468 265 F CB 0.083 39.078 39.000 -0.008 0.000 1.116 265 F HN 0.410 nan 8.300 nan 0.000 0.599 266 K N 0.560 121.053 120.400 0.154 0.000 2.057 266 K HA -0.180 4.112 4.320 -0.047 0.000 0.206 266 K C 0.720 177.351 176.600 0.053 0.000 1.050 266 K CA 1.037 57.384 56.287 0.100 0.000 0.935 266 K CB -0.171 32.382 32.500 0.089 0.000 0.715 266 K HN 0.046 nan 8.250 nan 0.000 0.439 267 D N 1.399 121.844 120.400 0.075 0.000 2.382 267 D HA -0.010 4.602 4.640 -0.047 0.000 0.259 267 D C -1.573 174.673 176.300 -0.091 0.000 1.224 267 D CA -1.912 52.073 54.000 -0.025 0.000 0.894 267 D CB 1.463 42.236 40.800 -0.045 0.000 1.127 267 D HN 0.112 nan 8.370 nan 0.000 0.487 268 P HA -0.200 nan 4.420 nan 0.000 0.221 268 P C 1.277 178.476 177.300 -0.169 0.000 1.145 268 P CA 0.914 63.944 63.100 -0.117 0.000 0.795 268 P CB 0.305 31.943 31.700 -0.104 0.000 0.775 269 Q N -0.487 119.132 119.800 -0.303 0.000 2.124 269 Q HA -0.185 4.127 4.340 -0.047 0.000 0.202 269 Q C 1.788 177.575 176.000 -0.355 0.000 0.977 269 Q CA 1.451 57.020 55.803 -0.390 0.000 0.850 269 Q CB -0.404 27.976 28.738 -0.596 0.000 0.901 269 Q HN 0.225 nan 8.270 nan 0.000 0.429 270 Y N -0.027 120.204 120.300 -0.116 0.000 2.373 270 Y HA -0.049 4.481 4.550 -0.033 0.000 0.293 270 Y C 1.921 177.835 175.900 0.022 0.000 1.129 270 Y CA 0.531 58.548 58.100 -0.138 0.000 1.226 270 Y CB -0.040 38.180 38.460 -0.399 0.000 1.000 270 Y HN 0.131 nan 8.280 nan 0.000 0.549 271 I N 0.155 120.812 120.570 0.144 0.000 2.333 271 I HA -0.224 3.918 4.170 -0.047 0.000 0.246 271 I C 1.781 177.888 176.117 -0.017 0.000 1.106 271 I CA 1.537 62.869 61.300 0.054 0.000 1.411 271 I CB -0.279 37.624 38.000 -0.162 0.000 1.082 271 I HN 0.238 nan 8.210 nan 0.000 0.420 272 D N 0.355 120.733 120.400 -0.036 0.000 2.183 272 D HA -0.219 4.392 4.640 -0.047 0.000 0.203 272 D C 1.861 178.157 176.300 -0.007 0.000 0.969 272 D CA 0.842 54.824 54.000 -0.031 0.000 0.842 272 D CB -0.517 40.253 40.800 -0.049 0.000 0.957 272 D HN 0.277 nan 8.370 nan 0.000 0.484 273 E N -0.598 119.603 120.200 0.001 0.000 2.160 273 E HA -0.145 4.177 4.350 -0.047 0.000 0.195 273 E C 1.848 178.463 176.600 0.025 0.000 0.991 273 E CA 0.371 56.780 56.400 0.016 0.000 0.810 273 E CB -0.073 29.652 29.700 0.041 0.000 0.742 273 E HN 0.220 nan 8.360 nan 0.000 0.466 274 L N 1.439 122.702 121.223 0.067 0.000 2.056 274 L HA -0.164 4.148 4.340 -0.047 0.000 0.207 274 L C 1.707 178.556 176.870 -0.035 0.000 1.078 274 L CA 1.842 56.710 54.840 0.047 0.000 0.749 274 L CB -0.112 42.007 42.059 0.100 0.000 0.901 274 L HN -0.105 nan 8.230 nan 0.000 0.433 275 K N -0.626 119.799 120.400 0.042 0.000 2.439 275 K HA -0.069 4.223 4.320 -0.047 0.000 0.197 275 K C 1.662 178.242 176.600 -0.033 0.000 1.041 275 K CA 0.720 57.069 56.287 0.103 0.000 0.970 275 K CB 0.051 32.651 32.500 0.166 0.000 0.773 275 K HN 0.423 nan 8.250 nan 0.000 0.479 276 E N 0.213 120.380 120.200 -0.054 0.000 2.057 276 E HA -0.048 4.274 4.350 -0.047 0.000 0.190 276 E C 2.027 178.565 176.600 -0.104 0.000 0.969 276 E CA 1.142 57.509 56.400 -0.056 0.000 0.812 276 E CB -0.459 29.224 29.700 -0.028 0.000 0.777 276 E HN 0.134 nan 8.360 nan 0.000 0.455 277 T N 1.517 115.984 114.554 -0.144 0.000 2.777 277 T HA -0.045 4.276 4.350 -0.047 0.000 0.266 277 T C 1.019 175.445 174.700 -0.456 0.000 1.040 277 T CA 0.777 62.749 62.100 -0.212 0.000 1.141 277 T CB -0.027 68.715 68.868 -0.209 0.000 0.868 277 T HN -0.062 nan 8.240 nan 0.000 0.444 278 I N 1.981 122.196 120.570 -0.592 0.000 2.442 278 I HA 0.286 4.428 4.170 -0.047 0.000 0.279 278 I C -1.964 173.628 176.117 -0.875 0.000 1.081 278 I CA -2.335 58.449 61.300 -0.861 0.000 1.197 278 I CB 1.625 39.078 38.000 -0.911 0.000 1.394 278 I HN -0.090 nan 8.210 nan 0.000 0.488 279 P HA -0.106 nan 4.420 nan 0.000 0.217 279 P C -0.258 177.005 177.300 -0.062 0.000 1.148 279 P CA 1.153 64.135 63.100 -0.196 0.000 0.828 279 P CB -0.029 31.644 31.700 -0.046 0.000 0.783 280 F N -2.009 117.958 119.950 0.029 0.000 2.561 280 F HA -0.140 4.358 4.527 -0.050 0.000 0.427 280 F C 0.712 176.528 175.800 0.027 0.000 1.139 280 F CA -0.193 57.827 58.000 0.033 0.000 1.360 280 F CB -2.513 36.500 39.000 0.021 0.000 1.972 280 F HN 0.038 nan 8.300 nan 0.000 0.767 281 E N 0.542 120.835 120.200 0.156 0.000 2.622 281 E HA 0.433 4.755 4.350 -0.047 0.000 0.255 281 E C 1.258 177.923 176.600 0.109 0.000 1.313 281 E CA 0.366 56.828 56.400 0.105 0.000 1.011 281 E CB 0.893 30.629 29.700 0.060 0.000 1.173 281 E HN 0.285 nan 8.360 nan 0.000 0.601 282 S N -0.479 115.268 115.700 0.078 0.000 2.442 282 S HA -0.123 4.318 4.470 -0.047 0.000 0.236 282 S C 1.062 175.706 174.600 0.073 0.000 1.007 282 S CA 0.830 59.068 58.200 0.062 0.000 0.965 282 S CB -0.261 62.964 63.200 0.043 0.000 0.773 282 S HN 0.378 nan 8.310 nan 0.000 0.504 283 S N 0.650 116.416 115.700 0.110 0.000 2.835 283 S HA 0.670 5.112 4.470 -0.047 0.000 0.194 283 S C -0.444 174.290 174.600 0.223 0.000 1.364 283 S CA -0.766 57.522 58.200 0.147 0.000 1.167 283 S CB -0.627 62.681 63.200 0.180 0.000 1.223 283 S HN 0.537 nan 8.310 nan 0.000 0.512 284 I N 0.648 121.322 120.570 0.173 0.000 2.752 284 I HA 0.381 4.523 4.170 -0.047 0.000 0.295 284 I C -1.629 174.570 176.117 0.136 0.000 1.219 284 I CA -0.564 60.865 61.300 0.216 0.000 1.030 284 I CB 2.403 40.552 38.000 0.250 0.000 1.259 284 I HN 0.317 nan 8.210 nan 0.000 0.423 285 Q N 3.944 123.822 119.800 0.130 0.000 2.333 285 Q HA 0.503 4.815 4.340 -0.047 0.000 0.268 285 Q C -1.345 174.616 176.000 -0.065 0.000 1.007 285 Q CA -0.546 55.245 55.803 -0.020 0.000 0.810 285 Q CB 2.147 30.922 28.738 0.061 0.000 1.264 285 Q HN 0.556 nan 8.270 nan 0.000 0.452 286 S N 2.842 118.386 115.700 -0.261 0.000 2.451 286 S HA 0.580 5.022 4.470 -0.047 0.000 0.301 286 S C -1.113 173.082 174.600 -0.676 0.000 1.116 286 S CA -0.477 57.557 58.200 -0.275 0.000 1.093 286 S CB 0.480 63.697 63.200 0.028 0.000 1.017 286 S HN 0.360 nan 8.310 nan 0.000 0.482 287 F N 2.303 121.934 119.950 -0.531 0.000 2.477 287 F HA 0.417 4.916 4.527 -0.046 0.000 0.335 287 F C -0.266 175.092 175.800 -0.738 0.000 1.130 287 F CA -0.988 56.737 58.000 -0.458 0.000 0.948 287 F CB 1.181 40.044 39.000 -0.229 0.000 1.154 287 F HN 0.323 nan 8.300 nan 0.000 0.439 288 L N 5.690 126.662 121.223 -0.417 0.000 2.334 288 L HA 0.401 4.712 4.340 -0.047 0.000 0.286 288 L C -0.538 176.178 176.870 -0.256 0.000 1.108 288 L CA -0.284 54.318 54.840 -0.397 0.000 0.875 288 L CB 0.151 41.983 42.059 -0.379 0.000 1.246 288 L HN 0.369 nan 8.230 nan 0.000 0.439 289 V N 7.269 127.037 119.914 -0.243 0.000 2.381 289 V HA 0.154 4.246 4.120 -0.047 0.000 0.257 289 V C 0.560 176.526 176.094 -0.213 0.000 1.057 289 V CA -0.020 62.161 62.300 -0.197 0.000 1.013 289 V CB -0.149 31.590 31.823 -0.139 0.000 1.069 289 V HN 0.559 nan 8.190 nan 0.000 0.484 290 L N 3.713 124.722 121.223 -0.355 0.000 2.330 290 L HA 0.548 4.859 4.340 -0.047 0.000 0.271 290 L C 0.427 177.165 176.870 -0.219 0.000 1.013 290 L CA -0.324 54.328 54.840 -0.313 0.000 0.816 290 L CB 2.137 43.916 42.059 -0.466 0.000 1.287 290 L HN 0.571 nan 8.230 nan 0.000 0.435 291 S N 0.979 116.646 115.700 -0.055 0.000 2.452 291 S HA 0.353 4.795 4.470 -0.047 0.000 0.284 291 S C 1.013 175.690 174.600 0.128 0.000 1.171 291 S CA -0.201 58.019 58.200 0.033 0.000 1.064 291 S CB 1.489 64.711 63.200 0.035 0.000 0.967 291 S HN 0.709 nan 8.310 nan 0.000 0.484 292 A N 4.596 127.540 122.820 0.207 0.000 2.139 292 A HA -0.056 4.236 4.320 -0.047 0.000 0.221 292 A C 2.118 179.795 177.584 0.155 0.000 1.159 292 A CA 2.167 54.354 52.037 0.249 0.000 0.662 292 A CB -1.199 17.936 19.000 0.224 0.000 0.796 292 A HN 0.818 nan 8.150 nan 0.000 0.463 293 T N 0.109 114.731 114.554 0.114 0.000 2.915 293 T HA 0.210 4.532 4.350 -0.047 0.000 0.269 293 T C 1.129 175.880 174.700 0.085 0.000 1.071 293 T CA 0.687 62.837 62.100 0.083 0.000 1.132 293 T CB -0.523 68.382 68.868 0.061 0.000 0.878 293 T HN 0.663 nan 8.240 nan 0.000 0.479 294 A N 1.407 124.285 122.820 0.097 0.000 2.507 294 A HA 0.273 4.565 4.320 -0.047 0.000 0.235 294 A C 0.332 177.979 177.584 0.105 0.000 1.070 294 A CA 0.027 52.120 52.037 0.093 0.000 0.768 294 A CB 0.077 19.133 19.000 0.093 0.000 1.011 294 A HN 0.388 nan 8.150 nan 0.000 0.502 295 K N 0.463 120.912 120.400 0.082 0.000 2.249 295 K HA 0.236 4.528 4.320 -0.047 0.000 0.280 295 K C 0.668 177.329 176.600 0.103 0.000 1.033 295 K CA -0.171 56.168 56.287 0.086 0.000 0.946 295 K CB 0.324 32.851 32.500 0.045 0.000 1.005 295 K HN 0.680 nan 8.250 nan 0.000 0.469 296 Y N 3.527 123.841 120.300 0.024 0.000 2.097 296 Y HA -0.262 4.259 4.550 -0.048 0.000 0.282 296 Y C 1.567 177.454 175.900 -0.023 0.000 1.152 296 Y CA 2.459 60.570 58.100 0.018 0.000 1.136 296 Y CB -0.076 38.401 38.460 0.029 0.000 0.975 296 Y HN 0.828 nan 8.280 nan 0.000 0.498 297 E N -1.226 118.758 120.200 -0.361 0.000 2.409 297 E HA -0.163 4.159 4.350 -0.047 0.000 0.198 297 E C 1.169 177.447 176.600 -0.536 0.000 1.024 297 E CA 1.342 57.408 56.400 -0.556 0.000 0.861 297 E CB -0.261 29.261 29.700 -0.296 0.000 0.788 297 E HN 0.430 nan 8.360 nan 0.000 0.521 298 D N 0.768 120.995 120.400 -0.288 0.000 2.162 298 D HA 0.008 4.620 4.640 -0.047 0.000 0.205 298 D C 1.932 178.159 176.300 -0.121 0.000 0.964 298 D CA 1.053 54.942 54.000 -0.184 0.000 0.847 298 D CB -0.096 40.674 40.800 -0.050 0.000 0.988 298 D HN 0.224 nan 8.370 nan 0.000 0.480 299 M N 0.250 119.798 119.600 -0.086 0.000 2.229 299 M HA -0.101 4.351 4.480 -0.047 0.000 0.264 299 M C 2.077 178.361 176.300 -0.026 0.000 1.063 299 M CA 0.931 56.231 55.300 0.000 0.000 1.114 299 M CB -0.038 32.603 32.600 0.068 0.000 1.387 299 M HN -0.092 nan 8.290 nan 0.000 0.420 300 K N 0.001 120.271 120.400 -0.216 0.000 2.044 300 K HA -0.218 4.073 4.320 -0.047 0.000 0.210 300 K C 1.638 178.269 176.600 0.052 0.000 1.049 300 K CA 1.812 57.986 56.287 -0.188 0.000 0.927 300 K CB -0.126 32.090 32.500 -0.474 0.000 0.713 300 K HN 0.540 nan 8.250 nan 0.000 0.443 301 H N -0.255 118.797 119.070 -0.030 0.000 2.307 301 H HA -0.057 4.471 4.556 -0.048 0.000 0.303 301 H C 2.281 177.656 175.328 0.079 0.000 1.073 301 H CA 1.101 57.160 56.048 0.019 0.000 1.338 301 H CB -0.011 29.759 29.762 0.014 0.000 1.389 301 H HN 0.231 nan 8.280 nan 0.000 0.503 302 I N 1.051 121.769 120.570 0.246 0.000 2.335 302 I HA -0.238 3.903 4.170 -0.047 0.000 0.251 302 I C 1.848 178.167 176.117 0.337 0.000 1.129 302 I CA 0.883 62.361 61.300 0.296 0.000 1.402 302 I CB -0.110 38.068 38.000 0.296 0.000 1.069 302 I HN 0.045 nan 8.210 nan 0.000 0.424 303 V N 1.435 121.493 119.914 0.240 0.000 2.332 303 V HA -0.314 3.777 4.120 -0.047 0.000 0.248 303 V C 2.569 178.789 176.094 0.209 0.000 1.055 303 V CA 2.317 64.757 62.300 0.233 0.000 1.038 303 V CB -0.740 31.212 31.823 0.214 0.000 0.651 303 V HN 0.419 nan 8.190 nan 0.000 0.450 304 K N 0.144 120.644 120.400 0.166 0.000 2.002 304 K HA -0.141 4.151 4.320 -0.047 0.000 0.209 304 K C 2.245 178.886 176.600 0.068 0.000 1.048 304 K CA 1.415 57.764 56.287 0.103 0.000 0.930 304 K CB -0.225 32.324 32.500 0.082 0.000 0.714 304 K HN 0.354 nan 8.250 nan 0.000 0.438 305 R N -0.974 119.567 120.500 0.068 0.000 2.249 305 R HA -0.119 4.192 4.340 -0.047 0.000 0.230 305 R C 1.244 177.424 176.300 -0.200 0.000 1.121 305 R CA 1.082 57.152 56.100 -0.050 0.000 0.997 305 R CB -0.206 30.074 30.300 -0.033 0.000 0.867 305 R HN 0.154 nan 8.270 nan 0.000 0.465 306 F N 0.136 120.057 119.950 -0.048 0.000 2.693 306 F HA 0.065 4.562 4.527 -0.050 0.000 0.303 306 F C 1.993 177.720 175.800 -0.122 0.000 1.097 306 F CA 0.084 58.010 58.000 -0.124 0.000 1.330 306 F CB 0.311 39.227 39.000 -0.141 0.000 1.067 306 F HN -0.003 nan 8.300 nan 0.000 0.565 307 S N -1.342 114.377 115.700 0.031 0.000 2.382 307 S HA -0.177 4.265 4.470 -0.047 0.000 0.228 307 S C 2.051 176.618 174.600 -0.056 0.000 1.027 307 S CA 1.436 59.631 58.200 -0.008 0.000 0.991 307 S CB -0.733 62.463 63.200 -0.007 0.000 0.823 307 S HN 0.249 nan 8.310 nan 0.000 0.469 308 S N 1.033 116.684 115.700 -0.081 0.000 2.474 308 S HA 0.142 4.584 4.470 -0.047 0.000 0.235 308 S C 0.725 175.245 174.600 -0.134 0.000 0.997 308 S CA 0.598 58.740 58.200 -0.097 0.000 0.949 308 S CB -0.484 62.655 63.200 -0.101 0.000 0.766 308 S HN 0.664 nan 8.310 nan 0.000 0.517 309 V N 2.209 122.025 119.914 -0.164 0.000 2.667 309 V HA 0.558 4.650 4.120 -0.047 0.000 0.308 309 V C -2.798 173.106 176.094 -0.316 0.000 1.048 309 V CA -2.516 59.598 62.300 -0.311 0.000 0.928 309 V CB 1.976 33.616 31.823 -0.305 0.000 1.004 309 V HN -0.070 nan 8.190 nan 0.000 0.444 310 P HA 0.221 nan 4.420 nan 0.000 0.247 310 P C -0.490 176.654 177.300 -0.259 0.000 1.756 310 P CA -0.054 62.834 63.100 -0.354 0.000 1.117 310 P CB 0.550 32.030 31.700 -0.366 0.000 1.869 311 V N 4.186 123.990 119.914 -0.183 0.000 2.455 311 V HA 0.074 4.166 4.120 -0.047 0.000 0.273 311 V C 1.678 177.586 176.094 -0.310 0.000 1.045 311 V CA 0.059 62.233 62.300 -0.211 0.000 0.976 311 V CB 0.097 31.763 31.823 -0.262 0.000 0.993 311 V HN 0.410 nan 8.190 nan 0.000 0.475 312 N N 3.293 121.773 118.700 -0.366 0.000 2.290 312 N HA 0.032 4.743 4.740 -0.047 0.000 0.179 312 N C 0.297 175.577 175.510 -0.385 0.000 1.016 312 N CA 0.271 53.110 53.050 -0.351 0.000 0.871 312 N CB 0.283 38.548 38.487 -0.370 0.000 0.987 312 N HN 0.647 nan 8.380 nan 0.000 0.431 313 Q N -0.530 118.970 119.800 -0.499 0.000 2.511 313 Q HA 0.315 4.627 4.340 -0.047 0.000 0.289 313 Q C -1.536 174.314 176.000 -0.250 0.000 1.021 313 Q CA -0.592 55.010 55.803 -0.335 0.000 0.785 313 Q CB 1.787 30.422 28.738 -0.172 0.000 1.472 313 Q HN 0.074 nan 8.270 nan 0.000 0.411 314 Y N 0.140 120.396 120.300 -0.074 0.000 2.480 314 Y HA 0.554 5.073 4.550 -0.050 0.000 0.323 314 Y C 0.347 176.259 175.900 0.021 0.000 1.267 314 Y CA -0.612 57.428 58.100 -0.099 0.000 1.336 314 Y CB 1.122 39.559 38.460 -0.037 0.000 1.361 314 Y HN 0.374 nan 8.280 nan 0.000 0.518 315 I N 2.266 122.864 120.570 0.047 0.000 2.588 315 I HA 0.126 4.268 4.170 -0.047 0.000 0.278 315 I C -1.714 174.313 176.117 -0.149 0.000 1.144 315 I CA -0.380 60.953 61.300 0.054 0.000 1.074 315 I CB 0.734 38.742 38.000 0.014 0.000 1.235 315 I HN 0.318 nan 8.210 nan 0.000 0.472 316 F N 4.025 123.986 119.950 0.019 0.000 2.421 316 F HA 0.339 4.841 4.527 -0.042 0.000 0.358 316 F C 1.316 177.135 175.800 0.030 0.000 1.115 316 F CA -0.341 57.660 58.000 0.002 0.000 1.160 316 F CB 1.276 40.258 39.000 -0.029 0.000 1.123 316 F HN 0.352 nan 8.300 nan 0.000 0.508 317 T N -0.642 113.976 114.554 0.107 0.000 2.923 317 T HA 0.389 4.711 4.350 -0.047 0.000 0.281 317 T C 0.029 174.786 174.700 0.095 0.000 0.995 317 T CA -1.082 61.065 62.100 0.078 0.000 0.985 317 T CB 1.122 69.997 68.868 0.011 0.000 1.114 317 T HN 0.624 nan 8.240 nan 0.000 0.548 318 K N 0.397 120.837 120.400 0.066 0.000 3.077 318 K HA -0.170 4.121 4.320 -0.047 0.000 0.264 318 K C 1.210 177.857 176.600 0.079 0.000 1.008 318 K CA 0.815 57.138 56.287 0.060 0.000 0.740 318 K CB -1.974 30.555 32.500 0.048 0.000 1.273 318 K HN 0.769 nan 8.250 nan 0.000 0.477 319 I N -1.517 119.111 120.570 0.096 0.000 2.916 319 I HA -0.164 3.978 4.170 -0.047 0.000 0.267 319 I C 1.687 177.843 176.117 0.064 0.000 1.263 319 I CA 1.491 62.850 61.300 0.099 0.000 1.471 319 I CB -0.319 37.753 38.000 0.119 0.000 1.089 319 I HN 0.177 nan 8.210 nan 0.000 0.468 320 D N 1.071 121.502 120.400 0.052 0.000 2.340 320 D HA -0.089 4.523 4.640 -0.047 0.000 0.220 320 D C 1.335 177.653 176.300 0.030 0.000 1.039 320 D CA 0.381 54.401 54.000 0.035 0.000 0.866 320 D CB 0.078 40.895 40.800 0.029 0.000 0.913 320 D HN 0.603 nan 8.370 nan 0.000 0.523 321 E N -0.196 120.025 120.200 0.037 0.000 2.364 321 E HA 0.015 4.336 4.350 -0.047 0.000 0.203 321 E C 0.425 177.045 176.600 0.034 0.000 0.888 321 E CA 0.075 56.494 56.400 0.031 0.000 0.989 321 E CB 0.631 30.350 29.700 0.032 0.000 0.985 321 E HN 0.024 nan 8.360 nan 0.000 0.499 322 T N 0.452 115.032 114.554 0.044 0.000 2.869 322 T HA 0.057 4.379 4.350 -0.047 0.000 0.295 322 T C 1.147 175.865 174.700 0.030 0.000 0.987 322 T CA 0.001 62.128 62.100 0.044 0.000 1.109 322 T CB 1.286 70.193 68.868 0.064 0.000 0.932 322 T HN -0.066 nan 8.240 nan 0.000 0.518 323 T N 3.597 118.165 114.554 0.023 0.000 2.595 323 T HA -0.030 4.291 4.350 -0.047 0.000 0.264 323 T C 1.133 175.834 174.700 0.002 0.000 1.058 323 T CA 1.529 63.635 62.100 0.010 0.000 1.166 323 T CB -0.241 68.631 68.868 0.007 0.000 0.863 323 T HN 0.778 nan 8.240 nan 0.000 0.415 324 S N 0.064 115.767 115.700 0.006 0.000 2.681 324 S HA 0.525 4.967 4.470 -0.047 0.000 0.299 324 S C -0.097 174.509 174.600 0.009 0.000 1.113 324 S CA -0.866 57.329 58.200 -0.009 0.000 1.013 324 S CB 1.462 64.653 63.200 -0.016 0.000 1.076 324 S HN 0.047 nan 8.310 nan 0.000 0.534 325 L N 2.333 123.548 121.223 -0.014 0.000 2.910 325 L HA 0.446 4.758 4.340 -0.047 0.000 0.252 325 L C 1.733 178.640 176.870 0.062 0.000 1.195 325 L CA 0.439 55.295 54.840 0.026 0.000 1.003 325 L CB -0.551 41.475 42.059 -0.055 0.000 1.328 325 L HN 1.059 nan 8.230 nan 0.000 0.540 326 G N -0.110 108.699 108.800 0.016 0.000 2.604 326 G HA2 -0.326 3.606 3.960 -0.047 0.000 0.216 326 G HA3 -0.326 3.606 3.960 -0.047 0.000 0.216 326 G C 1.635 176.585 174.900 0.083 0.000 1.265 326 G CA 1.296 46.404 45.100 0.013 0.000 0.804 326 G HN 0.483 nan 8.290 nan 0.000 0.579 327 S N 0.348 116.083 115.700 0.059 0.000 2.406 327 S HA -0.275 4.167 4.470 -0.047 0.000 0.242 327 S C 2.233 176.901 174.600 0.113 0.000 1.079 327 S CA 2.291 60.542 58.200 0.084 0.000 1.133 327 S CB -1.077 62.215 63.200 0.152 0.000 1.005 327 S HN 0.192 nan 8.310 nan 0.000 0.443 328 V N 1.150 121.128 119.914 0.106 0.000 2.490 328 V HA -0.098 3.994 4.120 -0.047 0.000 0.250 328 V C 2.094 178.130 176.094 -0.097 0.000 1.061 328 V CA 2.095 64.351 62.300 -0.074 0.000 1.064 328 V CB -1.082 30.612 31.823 -0.216 0.000 0.670 328 V HN 0.598 nan 8.190 nan 0.000 0.461 329 F N 1.651 121.633 119.950 0.054 0.000 2.128 329 F HA -0.110 4.388 4.527 -0.048 0.000 0.295 329 F C 2.299 178.077 175.800 -0.037 0.000 1.100 329 F CA 1.667 59.728 58.000 0.102 0.000 1.260 329 F CB -0.439 38.711 39.000 0.251 0.000 1.009 329 F HN 0.155 nan 8.300 nan 0.000 0.476 330 N N 1.438 120.246 118.700 0.180 0.000 2.049 330 N HA -0.258 4.453 4.740 -0.047 0.000 0.198 330 N C 1.982 177.448 175.510 -0.073 0.000 1.030 330 N CA 2.026 55.018 53.050 -0.096 0.000 0.870 330 N CB -0.664 37.459 38.487 -0.606 0.000 1.045 330 N HN 0.277 nan 8.380 nan 0.000 0.434 331 I N 1.456 122.062 120.570 0.060 0.000 2.036 331 I HA -0.240 3.902 4.170 -0.047 0.000 0.231 331 I C 2.436 178.510 176.117 -0.073 0.000 1.044 331 I CA 0.889 62.263 61.300 0.123 0.000 1.315 331 I CB -1.326 36.740 38.000 0.111 0.000 1.051 331 I HN 0.111 nan 8.210 nan 0.000 0.391 332 L N 0.868 121.937 121.223 -0.257 0.000 2.149 332 L HA -0.279 4.033 4.340 -0.047 0.000 0.223 332 L C 2.116 178.846 176.870 -0.235 0.000 1.089 332 L CA 1.791 56.455 54.840 -0.293 0.000 0.800 332 L CB -0.895 40.870 42.059 -0.490 0.000 0.897 332 L HN 0.354 nan 8.230 nan 0.000 0.443 333 A N 0.144 122.725 122.820 -0.397 0.000 2.223 333 A HA -0.037 4.255 4.320 -0.047 0.000 0.222 333 A C 1.029 178.534 177.584 -0.132 0.000 1.317 333 A CA 1.031 52.840 52.037 -0.380 0.000 0.985 333 A CB -0.818 17.775 19.000 -0.679 0.000 0.858 333 A HN 0.723 nan 8.150 nan 0.000 0.496 334 E N -1.401 118.770 120.200 -0.048 0.000 3.042 334 E HA 0.181 4.503 4.350 -0.047 0.000 0.144 334 E C -0.361 176.274 176.600 0.058 0.000 0.893 334 E CA 0.261 56.677 56.400 0.027 0.000 1.422 334 E CB -0.571 29.174 29.700 0.075 0.000 0.997 334 E HN 0.412 nan 8.360 nan 0.000 0.420 335 S N -0.423 115.310 115.700 0.055 0.000 2.596 335 S HA 0.500 4.942 4.470 -0.047 0.000 0.270 335 S C -0.063 174.573 174.600 0.060 0.000 1.155 335 S CA -0.958 57.292 58.200 0.083 0.000 0.827 335 S CB 1.863 65.167 63.200 0.173 0.000 1.130 335 S HN 0.012 nan 8.310 nan 0.000 0.467 336 K N 0.515 120.937 120.400 0.036 0.000 2.426 336 K HA 0.396 4.687 4.320 -0.047 0.000 0.193 336 K C 0.426 177.029 176.600 0.005 0.000 1.028 336 K CA 0.413 56.711 56.287 0.019 0.000 1.047 336 K CB -0.367 32.133 32.500 -0.001 0.000 0.821 336 K HN 0.730 nan 8.250 nan 0.000 0.513 337 I N -2.678 117.879 120.570 -0.021 0.000 2.441 337 I HA 0.573 4.715 4.170 -0.047 0.000 0.295 337 I C 0.410 176.471 176.117 -0.093 0.000 0.994 337 I CA -1.221 60.025 61.300 -0.091 0.000 1.144 337 I CB 1.761 39.618 38.000 -0.238 0.000 1.314 337 I HN -0.080 nan 8.210 nan 0.000 0.445 338 G N 4.041 112.669 108.800 -0.287 0.000 2.535 338 G HA2 0.482 4.414 3.960 -0.047 0.000 0.282 338 G HA3 0.482 4.414 3.960 -0.047 0.000 0.282 338 G C -0.139 174.330 174.900 -0.717 0.000 1.350 338 G CA -0.354 44.151 45.100 -0.992 0.000 1.039 338 G HN 0.921 nan 8.290 nan 0.000 0.509 339 V N -1.274 117.955 119.914 -1.141 0.000 2.567 339 V HA 0.746 4.838 4.120 -0.047 0.000 0.289 339 V C 1.034 177.023 176.094 -0.174 0.000 1.049 339 V CA 0.381 62.455 62.300 -0.377 0.000 0.969 339 V CB 1.322 32.951 31.823 -0.324 0.000 0.995 339 V HN 0.886 nan 8.190 nan 0.000 0.471 340 G N 3.353 112.158 108.800 0.009 0.000 2.656 340 G HA2 0.375 4.307 3.960 -0.047 0.000 0.211 340 G HA3 0.375 4.307 3.960 -0.047 0.000 0.211 340 G C -0.062 174.425 174.900 -0.687 0.000 1.137 340 G CA 0.100 45.084 45.100 -0.193 0.000 0.802 340 G HN 0.640 nan 8.290 nan 0.000 0.527 341 F N -1.879 118.120 119.950 0.082 0.000 2.713 341 F HA 0.688 5.190 4.527 -0.042 0.000 0.311 341 F C -0.471 175.377 175.800 0.079 0.000 1.141 341 F CA -1.055 56.975 58.000 0.050 0.000 0.939 341 F CB 1.923 40.895 39.000 -0.046 0.000 1.325 341 F HN -0.218 nan 8.300 nan 0.000 0.453 342 M N 1.331 121.109 119.600 0.297 0.000 2.326 342 M HA 0.456 4.908 4.480 -0.047 0.000 0.292 342 M C -0.874 175.525 176.300 0.166 0.000 1.081 342 M CA -0.500 54.939 55.300 0.232 0.000 0.919 342 M CB 2.521 35.262 32.600 0.234 0.000 1.634 342 M HN 0.696 nan 8.290 nan 0.000 0.451 343 T N 0.987 115.612 114.554 0.117 0.000 2.749 343 T HA 0.436 4.758 4.350 -0.047 0.000 0.287 343 T C 0.032 174.770 174.700 0.064 0.000 0.970 343 T CA -0.660 61.474 62.100 0.058 0.000 0.980 343 T CB 0.351 69.222 68.868 0.006 0.000 0.924 343 T HN 0.795 nan 8.240 nan 0.000 0.456 344 N N 2.712 121.443 118.700 0.052 0.000 2.338 344 N HA 0.369 5.081 4.740 -0.047 0.000 0.251 344 N C 0.388 175.915 175.510 0.028 0.000 1.199 344 N CA -0.492 52.587 53.050 0.048 0.000 0.879 344 N CB 0.932 39.452 38.487 0.055 0.000 1.159 344 N HN 0.903 nan 8.380 nan 0.000 0.514 345 G N -0.135 108.674 108.800 0.015 0.000 2.428 345 G HA2 0.166 4.097 3.960 -0.047 0.000 0.304 345 G HA3 0.166 4.097 3.960 -0.047 0.000 0.304 345 G C -0.643 174.254 174.900 -0.007 0.000 1.303 345 G CA -0.427 44.677 45.100 0.006 0.000 0.825 345 G HN 0.040 nan 8.290 nan 0.000 0.484 346 Q N -0.661 119.134 119.800 -0.008 0.000 2.392 346 Q HA 0.138 4.450 4.340 -0.047 0.000 0.219 346 Q C 0.230 176.221 176.000 -0.014 0.000 0.895 346 Q CA -0.285 55.509 55.803 -0.015 0.000 0.929 346 Q CB 0.308 29.039 28.738 -0.011 0.000 1.077 346 Q HN 0.449 nan 8.270 nan 0.000 0.532 347 N N 1.226 119.922 118.700 -0.008 0.000 2.458 347 N HA 0.048 4.760 4.740 -0.047 0.000 0.258 347 N C -0.773 174.733 175.510 -0.006 0.000 1.219 347 N CA 0.407 53.455 53.050 -0.004 0.000 0.902 347 N CB 1.025 39.511 38.487 -0.001 0.000 1.076 347 N HN -0.122 nan 8.380 nan 0.000 0.455 348 V N 3.326 123.244 119.914 0.007 0.000 2.540 348 V HA 0.388 4.480 4.120 -0.047 0.000 0.302 348 V C -1.599 174.511 176.094 0.027 0.000 1.035 348 V CA -1.030 61.280 62.300 0.017 0.000 0.873 348 V CB 2.172 34.031 31.823 0.061 0.000 0.992 348 V HN 0.656 nan 8.190 nan 0.000 0.428 349 P HA 0.312 nan 4.420 nan 0.000 0.262 349 P C 0.350 177.636 177.300 -0.023 0.000 1.651 349 P CA -0.142 62.949 63.100 -0.015 0.000 1.119 349 P CB 0.864 32.553 31.700 -0.019 0.000 1.552 350 E N 0.593 120.787 120.200 -0.011 0.000 2.047 350 E HA -0.098 4.223 4.350 -0.047 0.000 0.191 350 E C 0.625 177.224 176.600 -0.001 0.000 0.987 350 E CA 1.067 57.464 56.400 -0.005 0.000 0.799 350 E CB -0.413 29.286 29.700 -0.001 0.000 0.752 350 E HN 0.247 nan 8.360 nan 0.000 0.449 351 D N 0.755 121.152 120.400 -0.006 0.000 2.745 351 D HA 0.121 4.733 4.640 -0.047 0.000 0.229 351 D C -0.248 176.052 176.300 -0.001 0.000 1.088 351 D CA 0.411 54.411 54.000 0.001 0.000 1.054 351 D CB -0.347 40.452 40.800 -0.001 0.000 1.132 351 D HN 0.154 nan 8.370 nan 0.000 0.464 352 I N 0.277 120.854 120.570 0.012 0.000 2.994 352 I HA 0.282 4.423 4.170 -0.047 0.000 0.306 352 I C -1.578 174.595 176.117 0.094 0.000 1.195 352 I CA -0.612 60.708 61.300 0.032 0.000 1.001 352 I CB 1.984 39.961 38.000 -0.039 0.000 1.244 352 I HN -0.003 nan 8.210 nan 0.000 0.437 353 Q N 2.661 122.561 119.800 0.166 0.000 2.687 353 Q HA 0.535 4.847 4.340 -0.047 0.000 0.295 353 Q C -1.834 174.302 176.000 0.226 0.000 0.920 353 Q CA -0.963 54.944 55.803 0.174 0.000 0.766 353 Q CB 2.016 30.831 28.738 0.128 0.000 1.467 353 Q HN 0.599 nan 8.270 nan 0.000 0.415 354 T N -1.249 113.400 114.554 0.158 0.000 2.863 354 T HA 0.795 5.117 4.350 -0.047 0.000 0.285 354 T C -0.251 174.533 174.700 0.141 0.000 1.009 354 T CA -0.581 61.576 62.100 0.095 0.000 0.989 354 T CB 1.578 70.447 68.868 0.002 0.000 1.004 354 T HN 0.488 nan 8.240 nan 0.000 0.455 355 V N 1.233 121.273 119.914 0.210 0.000 3.074 355 V HA 0.896 4.988 4.120 -0.047 0.000 0.314 355 V C 0.055 176.371 176.094 0.370 0.000 1.117 355 V CA -1.098 61.380 62.300 0.297 0.000 1.014 355 V CB 1.991 34.074 31.823 0.434 0.000 1.057 355 V HN 1.257 nan 8.190 nan 0.000 0.438 356 S N 0.837 116.643 115.700 0.176 0.000 2.568 356 S HA 0.597 5.038 4.470 -0.047 0.000 0.293 356 S C -1.814 172.437 174.600 -0.582 0.000 1.089 356 S CA -1.419 56.700 58.200 -0.136 0.000 0.945 356 S CB 2.387 65.516 63.200 -0.119 0.000 1.077 356 S HN 0.509 nan 8.310 nan 0.000 0.485 357 P HA -0.232 nan 4.420 nan 0.000 0.218 357 P C 1.690 178.771 177.300 -0.365 0.000 1.165 357 P CA 1.127 63.525 63.100 -1.171 0.000 0.922 357 P CB -0.100 31.028 31.700 -0.952 0.000 0.794 358 L N 0.096 121.157 121.223 -0.270 0.000 2.012 358 L HA -0.075 4.237 4.340 -0.047 0.000 0.210 358 L C 2.621 179.442 176.870 -0.082 0.000 1.073 358 L CA 2.593 57.354 54.840 -0.132 0.000 0.748 358 L CB -1.802 40.188 42.059 -0.115 0.000 0.891 358 L HN 0.017 nan 8.230 nan 0.000 0.431 359 G N -0.970 107.789 108.800 -0.069 0.000 2.545 359 G HA2 -0.397 3.535 3.960 -0.047 0.000 0.217 359 G HA3 -0.397 3.535 3.960 -0.047 0.000 0.217 359 G C 1.597 176.520 174.900 0.038 0.000 1.218 359 G CA 1.004 46.102 45.100 -0.003 0.000 0.787 359 G HN 0.502 nan 8.290 nan 0.000 0.571 360 F N 1.416 121.372 119.950 0.009 0.000 2.120 360 F HA -0.166 4.332 4.527 -0.049 0.000 0.300 360 F C 2.665 178.502 175.800 0.061 0.000 1.095 360 F CA 1.829 59.894 58.000 0.109 0.000 1.249 360 F CB -0.399 38.794 39.000 0.322 0.000 0.995 360 F HN 0.016 nan 8.300 nan 0.000 0.480 361 V N 0.922 120.798 119.914 -0.064 0.000 2.343 361 V HA -0.293 3.799 4.120 -0.047 0.000 0.247 361 V C 2.499 178.461 176.094 -0.219 0.000 1.051 361 V CA 2.308 64.520 62.300 -0.147 0.000 1.036 361 V CB -0.723 31.103 31.823 0.005 0.000 0.654 361 V HN 0.291 nan 8.190 nan 0.000 0.451 362 R N -0.788 119.623 120.500 -0.149 0.000 2.120 362 R HA -0.138 4.173 4.340 -0.047 0.000 0.234 362 R C 2.266 178.472 176.300 -0.156 0.000 1.123 362 R CA 1.709 57.731 56.100 -0.129 0.000 0.975 362 R CB -0.331 29.918 30.300 -0.084 0.000 0.866 362 R HN 0.458 nan 8.270 nan 0.000 0.446 363 M N 0.324 119.803 119.600 -0.202 0.000 2.254 363 M HA -0.092 4.360 4.480 -0.047 0.000 0.265 363 M C 2.019 178.153 176.300 -0.276 0.000 1.066 363 M CA 1.132 56.309 55.300 -0.204 0.000 1.123 363 M CB 0.119 32.601 32.600 -0.197 0.000 1.388 363 M HN 0.177 nan 8.290 nan 0.000 0.425 364 L N 0.064 121.033 121.223 -0.423 0.000 2.027 364 L HA -0.174 4.138 4.340 -0.047 0.000 0.206 364 L C 1.647 178.361 176.870 -0.260 0.000 1.074 364 L CA 1.654 56.249 54.840 -0.408 0.000 0.745 364 L CB -0.967 40.768 42.059 -0.540 0.000 0.898 364 L HN 0.397 nan 8.230 nan 0.000 0.433 365 C N 1.755 120.919 119.300 -0.225 0.000 2.511 365 C HA 0.102 4.533 4.460 -0.047 0.000 0.300 365 C C 1.037 175.949 174.990 -0.130 0.000 1.436 365 C CA -0.686 58.231 59.018 -0.168 0.000 1.628 365 C CB -2.130 25.523 27.740 -0.145 0.000 1.599 365 C HN 0.506 nan 8.230 nan 0.000 0.599 366 R N 0.000 120.421 120.500 -0.132 0.000 2.786 366 R HA 0.000 4.312 4.340 -0.047 0.000 0.208 366 R CA 0.000 56.042 56.100 -0.096 0.000 0.921 366 R CB 0.000 30.253 30.300 -0.079 0.000 0.687 366 R HN 0.000 nan 8.270 nan 0.000 0.535