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 2v5e_1_A DATA FIRST_RESID 150 DATA SEQUENCE KGNNcLDAAK AcNLDDTcKK YRSAYITPcT TSMSNEVcNR RKcHKALRQF DATA SEQUENCE FDKVPAKHSY GMLFcScRDI AcTERRRQTI VPVcSYEERE RPNcLSLQDS DATA SEQUENCE cKTNYIcRSR LADFFTNcQP ESRSVSNcLK ENYADcLLAY SGLIGTVMTP DATA SEQUENCE NYVDSSSLSV APWcDcSNSG NDLEDcLKFL NFFKDNTcLK NAIQAFGNGS 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 150 K HA 0.000 nan 4.320 nan 0.000 0.191 150 K C 0.000 176.606 176.600 0.009 0.000 0.988 150 K CA 0.000 56.291 56.287 0.007 0.000 0.838 150 K CB 0.000 32.504 32.500 0.006 0.000 1.064 151 G N 1.373 110.178 108.800 0.009 0.000 2.615 151 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.218 151 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.218 151 G C -1.297 173.611 174.900 0.013 0.000 1.339 151 G CA -0.067 45.040 45.100 0.012 0.000 0.884 151 G HN 0.690 nan 8.290 nan 0.000 0.559 152 N N -1.628 117.083 118.700 0.018 0.000 2.825 152 N HA 0.513 5.251 4.740 -0.003 0.000 0.253 152 N C 0.511 176.041 175.510 0.033 0.000 1.426 152 N CA -0.214 52.849 53.050 0.021 0.000 0.851 152 N CB 0.508 39.005 38.487 0.016 0.000 1.470 152 N HN 0.352 nan 8.380 nan 0.000 0.517 153 N N -0.237 118.486 118.700 0.038 0.000 2.309 153 N HA -0.074 4.664 4.740 -0.003 0.000 0.182 153 N C 0.795 176.355 175.510 0.082 0.000 1.018 153 N CA 0.934 54.019 53.050 0.058 0.000 0.876 153 N CB -0.653 37.871 38.487 0.062 0.000 0.972 153 N HN 0.575 nan 8.380 nan 0.000 0.434 154 c N 0.702 119.344 118.600 0.070 0.000 2.446 154 c HA 0.066 4.634 4.570 -0.003 0.000 0.277 154 c C 2.819 176.952 174.090 0.071 0.000 1.275 154 c CA -0.041 56.334 56.329 0.078 0.000 1.727 154 c CB -1.192 41.348 42.510 0.051 0.000 2.010 154 c HN 0.399 nan 8.230 nan 0.000 0.486 155 L N 1.070 122.323 121.223 0.051 0.000 2.012 155 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 155 L C 2.308 179.212 176.870 0.057 0.000 1.073 155 L CA 1.677 56.544 54.840 0.045 0.000 0.748 155 L CB -0.767 41.311 42.059 0.032 0.000 0.891 155 L HN 0.307 nan 8.230 nan 0.000 0.431 156 D N -0.011 120.426 120.400 0.062 0.000 2.149 156 D HA -0.188 4.450 4.640 -0.003 0.000 0.198 156 D C 2.146 178.505 176.300 0.099 0.000 0.990 156 D CA 1.504 55.546 54.000 0.070 0.000 0.839 156 D CB -0.100 40.738 40.800 0.063 0.000 0.948 156 D HN 0.373 nan 8.370 nan 0.000 0.460 157 A N 0.738 123.632 122.820 0.123 0.000 1.929 157 A HA 0.103 4.421 4.320 -0.003 0.000 0.216 157 A C 2.291 179.970 177.584 0.158 0.000 1.176 157 A CA 1.737 53.877 52.037 0.172 0.000 0.628 157 A CB -0.633 18.493 19.000 0.210 0.000 0.816 157 A HN 0.216 nan 8.150 nan 0.000 0.444 158 A N 0.148 123.037 122.820 0.114 0.000 1.908 158 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 158 A C 2.140 179.765 177.584 0.067 0.000 1.181 158 A CA 2.031 54.118 52.037 0.082 0.000 0.627 158 A CB -0.473 18.558 19.000 0.051 0.000 0.818 158 A HN 0.557 nan 8.150 nan 0.000 0.445 159 K N -0.256 120.183 120.400 0.066 0.000 2.002 159 K HA -0.122 4.196 4.320 -0.003 0.000 0.209 159 K C 2.193 178.832 176.600 0.064 0.000 1.048 159 K CA 1.380 57.699 56.287 0.053 0.000 0.930 159 K CB -0.395 32.134 32.500 0.050 0.000 0.714 159 K HN 0.339 nan 8.250 nan 0.000 0.438 160 A N 1.098 123.980 122.820 0.103 0.000 1.908 160 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 160 A C 2.531 180.160 177.584 0.075 0.000 1.181 160 A CA 1.789 53.909 52.037 0.140 0.000 0.627 160 A CB -1.322 17.827 19.000 0.247 0.000 0.818 160 A HN 0.682 nan 8.150 nan 0.000 0.445 161 c N -0.042 118.612 118.600 0.091 0.000 2.432 161 c HA -0.107 4.461 4.570 -0.003 0.000 0.277 161 c C 2.457 176.531 174.090 -0.027 0.000 1.249 161 c CA 1.576 57.913 56.329 0.012 0.000 1.725 161 c CB -1.543 41.045 42.510 0.131 0.000 2.028 161 c HN 0.638 nan 8.230 nan 0.000 0.477 162 N N 0.662 119.365 118.700 0.005 0.000 2.453 162 N HA -0.020 4.718 4.740 -0.003 0.000 0.183 162 N C 1.026 176.526 175.510 -0.017 0.000 1.041 162 N CA 0.872 53.917 53.050 -0.008 0.000 0.900 162 N CB -0.321 38.164 38.487 -0.003 0.000 0.961 162 N HN 0.405 nan 8.380 nan 0.000 0.443 163 L N -0.241 120.971 121.223 -0.018 0.000 2.607 163 L HA 0.182 4.520 4.340 -0.003 0.000 0.228 163 L C -0.013 176.834 176.870 -0.040 0.000 1.123 163 L CA 0.214 55.045 54.840 -0.015 0.000 0.890 163 L CB -0.249 41.816 42.059 0.010 0.000 1.103 163 L HN -0.052 nan 8.230 nan 0.000 0.468 164 D N -1.805 118.536 120.400 -0.099 0.000 2.308 164 D HA 0.132 4.770 4.640 -0.003 0.000 0.242 164 D C 0.794 177.041 176.300 -0.089 0.000 1.059 164 D CA -0.274 53.638 54.000 -0.146 0.000 0.830 164 D CB 1.288 41.831 40.800 -0.428 0.000 1.161 164 D HN -0.124 nan 8.370 nan 0.000 0.494 165 D N 1.745 122.119 120.400 -0.043 0.000 2.116 165 D HA -0.154 4.484 4.640 -0.003 0.000 0.193 165 D C 1.568 177.877 176.300 0.014 0.000 0.998 165 D CA 1.463 55.455 54.000 -0.013 0.000 0.836 165 D CB -0.091 40.709 40.800 0.000 0.000 0.951 165 D HN 0.477 nan 8.370 nan 0.000 0.449 166 T N -0.091 114.479 114.554 0.027 0.000 2.701 166 T HA -0.148 4.200 4.350 -0.003 0.000 0.263 166 T C 2.209 177.006 174.700 0.161 0.000 1.040 166 T CA 1.148 63.321 62.100 0.122 0.000 1.147 166 T CB -0.784 68.130 68.868 0.077 0.000 0.865 166 T HN 0.261 nan 8.240 nan 0.000 0.426 167 c N 1.779 120.387 118.600 0.014 0.000 2.432 167 c HA -0.038 4.530 4.570 -0.003 0.000 0.277 167 c C 2.772 176.973 174.090 0.186 0.000 1.249 167 c CA 1.168 57.544 56.329 0.077 0.000 1.725 167 c CB -0.982 41.484 42.510 -0.073 0.000 2.028 167 c HN 0.591 nan 8.230 nan 0.000 0.477 168 K N 0.681 121.118 120.400 0.063 0.000 2.020 168 K HA -0.281 4.037 4.320 -0.003 0.000 0.212 168 K C 2.293 178.914 176.600 0.035 0.000 1.050 168 K CA 2.218 58.527 56.287 0.036 0.000 0.929 168 K CB -0.430 32.066 32.500 -0.008 0.000 0.714 168 K HN 0.591 nan 8.250 nan 0.000 0.443 169 K N -0.574 119.842 120.400 0.028 0.000 2.026 169 K HA -0.183 4.135 4.320 -0.003 0.000 0.208 169 K C 2.025 178.585 176.600 -0.066 0.000 1.048 169 K CA 1.731 57.980 56.287 -0.063 0.000 0.929 169 K CB -0.203 32.214 32.500 -0.138 0.000 0.713 169 K HN 0.205 nan 8.250 nan 0.000 0.439 170 Y N 0.519 120.894 120.300 0.124 0.000 2.395 170 Y HA -0.007 4.542 4.550 -0.002 0.000 0.293 170 Y C 2.513 178.631 175.900 0.363 0.000 1.123 170 Y CA 1.055 59.306 58.100 0.251 0.000 1.227 170 Y CB -0.049 38.568 38.460 0.261 0.000 1.012 170 Y HN 0.086 nan 8.280 nan 0.000 0.552 171 R N -0.072 120.651 120.500 0.372 0.000 2.070 171 R HA -0.169 4.169 4.340 -0.003 0.000 0.233 171 R C 2.234 178.290 176.300 -0.407 0.000 1.137 171 R CA 1.956 57.943 56.100 -0.188 0.000 0.945 171 R CB -0.380 29.836 30.300 -0.141 0.000 0.845 171 R HN 0.183 nan 8.270 nan 0.000 0.430 172 S N 0.562 116.146 115.700 -0.193 0.000 2.383 172 S HA -0.150 4.318 4.470 -0.003 0.000 0.229 172 S C 1.983 176.492 174.600 -0.153 0.000 1.030 172 S CA 1.162 59.248 58.200 -0.191 0.000 1.002 172 S CB -0.257 62.871 63.200 -0.120 0.000 0.829 172 S HN 0.573 nan 8.310 nan 0.000 0.467 173 A N 0.909 123.684 122.820 -0.076 0.000 2.024 173 A HA -0.123 4.195 4.320 -0.003 0.000 0.220 173 A C 1.962 179.591 177.584 0.075 0.000 1.164 173 A CA 1.664 53.696 52.037 -0.008 0.000 0.643 173 A CB -0.740 18.257 19.000 -0.005 0.000 0.806 173 A HN 0.836 nan 8.150 nan 0.000 0.451 174 Y N -2.736 117.558 120.300 -0.011 0.000 2.522 174 Y HA 0.224 4.773 4.550 -0.002 0.000 0.277 174 Y C 1.697 177.564 175.900 -0.055 0.000 1.104 174 Y CA -0.038 58.047 58.100 -0.025 0.000 1.260 174 Y CB -0.112 38.323 38.460 -0.041 0.000 1.151 174 Y HN 0.065 nan 8.280 nan 0.000 0.539 175 I N 1.557 121.808 120.570 -0.532 0.000 2.264 175 I HA -0.249 3.919 4.170 -0.003 0.000 0.248 175 I C 2.061 178.094 176.117 -0.140 0.000 1.111 175 I CA 1.735 62.820 61.300 -0.357 0.000 1.382 175 I CB -1.586 36.167 38.000 -0.413 0.000 1.060 175 I HN 0.376 nan 8.210 nan 0.000 0.418 176 T N 2.698 117.186 114.554 -0.111 0.000 2.569 176 T HA -0.090 4.259 4.350 -0.003 0.000 0.263 176 T C -0.241 174.445 174.700 -0.023 0.000 1.074 176 T CA 2.078 64.143 62.100 -0.059 0.000 1.176 176 T CB -1.464 67.373 68.868 -0.051 0.000 0.863 176 T HN 0.286 nan 8.240 nan 0.000 0.410 177 P HA 0.047 nan 4.420 nan 0.000 0.220 177 P C 1.208 178.519 177.300 0.017 0.000 1.148 177 P CA 0.926 64.036 63.100 0.016 0.000 0.803 177 P CB -0.427 31.297 31.700 0.040 0.000 0.782 178 c N -0.417 118.206 118.600 0.038 0.000 2.456 178 c HA 0.020 4.588 4.570 -0.003 0.000 0.279 178 c C 2.281 176.375 174.090 0.007 0.000 1.427 178 c CA 1.683 58.037 56.329 0.043 0.000 1.778 178 c CB -1.904 40.675 42.510 0.115 0.000 1.842 178 c HN 0.398 nan 8.230 nan 0.000 0.531 179 T N -4.551 109.996 114.554 -0.012 0.000 3.043 179 T HA 0.075 4.424 4.350 -0.003 0.000 0.272 179 T C 0.318 175.004 174.700 -0.024 0.000 0.990 179 T CA 0.134 62.221 62.100 -0.022 0.000 0.897 179 T CB -0.151 68.697 68.868 -0.034 0.000 1.111 179 T HN 0.252 nan 8.240 nan 0.000 0.529 180 T N 3.975 118.516 114.554 -0.021 0.000 2.747 180 T HA 0.485 4.833 4.350 -0.003 0.000 0.301 180 T C 0.431 175.118 174.700 -0.021 0.000 0.952 180 T CA -0.426 61.662 62.100 -0.021 0.000 0.983 180 T CB 0.700 69.557 68.868 -0.018 0.000 0.930 180 T HN 0.586 nan 8.240 nan 0.000 0.494 181 S N 4.875 120.562 115.700 -0.021 0.000 2.585 181 S HA 0.552 5.020 4.470 -0.003 0.000 0.273 181 S C 0.182 174.769 174.600 -0.021 0.000 1.339 181 S CA -0.830 57.357 58.200 -0.023 0.000 1.028 181 S CB 0.519 63.706 63.200 -0.022 0.000 0.906 181 S HN 0.576 nan 8.310 nan 0.000 0.528 182 M N 1.596 121.182 119.600 -0.022 0.000 2.753 182 M HA 0.337 4.815 4.480 -0.003 0.000 0.299 182 M C 0.217 176.506 176.300 -0.018 0.000 1.219 182 M CA -0.747 54.541 55.300 -0.020 0.000 0.900 182 M CB 1.476 34.063 32.600 -0.022 0.000 1.628 182 M HN 0.647 nan 8.290 nan 0.000 0.502 183 S N 2.132 117.822 115.700 -0.015 0.000 2.466 183 S HA 0.037 4.505 4.470 -0.003 0.000 0.286 183 S C 0.502 175.093 174.600 -0.015 0.000 1.221 183 S CA 0.253 58.444 58.200 -0.014 0.000 1.091 183 S CB -0.419 62.774 63.200 -0.011 0.000 0.956 183 S HN 0.815 nan 8.310 nan 0.000 0.501 184 N N 1.414 120.105 118.700 -0.015 0.000 2.925 184 N HA -0.152 4.586 4.740 -0.003 0.000 0.244 184 N C -1.079 174.419 175.510 -0.021 0.000 1.000 184 N CA 1.213 54.253 53.050 -0.016 0.000 0.895 184 N CB -0.427 38.052 38.487 -0.014 0.000 1.119 184 N HN 0.621 nan 8.380 nan 0.000 0.569 185 E N -1.260 118.925 120.200 -0.025 0.000 2.390 185 E HA 0.293 4.641 4.350 -0.003 0.000 0.277 185 E C 0.462 177.041 176.600 -0.035 0.000 0.939 185 E CA -0.499 55.882 56.400 -0.033 0.000 0.769 185 E CB 1.260 30.938 29.700 -0.037 0.000 1.251 185 E HN -0.103 nan 8.360 nan 0.000 0.450 186 V N 0.388 120.277 119.914 -0.043 0.000 2.667 186 V HA -0.053 4.065 4.120 -0.003 0.000 0.252 186 V C 0.542 176.611 176.094 -0.040 0.000 1.065 186 V CA 1.722 63.997 62.300 -0.041 0.000 1.083 186 V CB -0.036 31.758 31.823 -0.049 0.000 0.692 186 V HN 0.780 nan 8.190 nan 0.000 0.468 187 c N -1.791 116.781 118.600 -0.048 0.000 3.295 187 c HA 0.447 5.015 4.570 -0.003 0.000 0.341 187 c C -0.512 173.547 174.090 -0.052 0.000 1.418 187 c CA -1.168 55.134 56.329 -0.045 0.000 1.240 187 c CB 0.921 43.405 42.510 -0.045 0.000 1.562 187 c HN 0.298 nan 8.230 nan 0.000 0.457 188 N N 0.791 119.465 118.700 -0.044 0.000 2.469 188 N HA 0.249 4.987 4.740 -0.003 0.000 0.239 188 N C 0.910 176.373 175.510 -0.079 0.000 1.053 188 N CA -0.054 52.966 53.050 -0.050 0.000 0.937 188 N CB 0.590 39.060 38.487 -0.028 0.000 1.163 188 N HN 0.824 nan 8.380 nan 0.000 0.509 189 R N 3.267 123.688 120.500 -0.131 0.000 2.081 189 R HA -0.030 4.308 4.340 -0.003 0.000 0.235 189 R C 1.562 177.690 176.300 -0.287 0.000 1.131 189 R CA 1.338 57.281 56.100 -0.263 0.000 0.960 189 R CB 0.206 30.315 30.300 -0.318 0.000 0.856 189 R HN 0.542 nan 8.270 nan 0.000 0.436 190 R N 0.273 120.689 120.500 -0.140 0.000 2.083 190 R HA -0.135 4.203 4.340 -0.003 0.000 0.237 190 R C 2.289 178.605 176.300 0.027 0.000 1.137 190 R CA 1.801 57.881 56.100 -0.034 0.000 0.951 190 R CB -0.171 30.128 30.300 -0.002 0.000 0.851 190 R HN 0.218 nan 8.270 nan 0.000 0.434 191 K N -0.005 120.403 120.400 0.012 0.000 2.148 191 K HA -0.120 4.198 4.320 -0.003 0.000 0.204 191 K C 2.348 178.989 176.600 0.069 0.000 1.050 191 K CA 1.141 57.453 56.287 0.042 0.000 0.942 191 K CB -0.268 32.247 32.500 0.025 0.000 0.724 191 K HN 0.242 nan 8.250 nan 0.000 0.446 192 c N 0.696 119.324 118.600 0.046 0.000 2.453 192 c HA -0.092 4.476 4.570 -0.003 0.000 0.277 192 c C 2.324 176.518 174.090 0.172 0.000 1.262 192 c CA 0.838 57.222 56.329 0.091 0.000 1.718 192 c CB -0.924 41.610 42.510 0.040 0.000 2.031 192 c HN 0.480 nan 8.230 nan 0.000 0.480 193 H N 0.180 119.271 119.070 0.035 0.000 2.319 193 H HA -0.205 4.349 4.556 -0.003 0.000 0.297 193 H C 2.399 177.755 175.328 0.046 0.000 1.097 193 H CA 1.972 58.037 56.048 0.028 0.000 1.285 193 H CB -0.134 29.640 29.762 0.020 0.000 1.368 193 H HN 0.528 nan 8.280 nan 0.000 0.495 194 K N 0.663 121.175 120.400 0.187 0.000 2.020 194 K HA -0.190 4.128 4.320 -0.003 0.000 0.212 194 K C 2.427 179.114 176.600 0.145 0.000 1.050 194 K CA 1.301 57.671 56.287 0.137 0.000 0.929 194 K CB -0.158 32.410 32.500 0.114 0.000 0.714 194 K HN 0.235 nan 8.250 nan 0.000 0.443 195 A N 0.961 123.876 122.820 0.160 0.000 1.972 195 A HA -0.107 4.211 4.320 -0.003 0.000 0.219 195 A C 2.108 179.807 177.584 0.192 0.000 1.169 195 A CA 1.174 53.334 52.037 0.204 0.000 0.635 195 A CB -0.498 18.637 19.000 0.225 0.000 0.810 195 A HN 0.324 nan 8.150 nan 0.000 0.446 196 L N -1.006 120.273 121.223 0.093 0.000 2.017 196 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 196 L C 2.904 179.872 176.870 0.164 0.000 1.073 196 L CA 1.511 56.332 54.840 -0.032 0.000 0.745 196 L CB -0.440 41.592 42.059 -0.045 0.000 0.894 196 L HN 0.358 nan 8.230 nan 0.000 0.432 197 R N -0.378 120.207 120.500 0.141 0.000 2.083 197 R HA -0.200 4.138 4.340 -0.003 0.000 0.237 197 R C 2.304 178.689 176.300 0.142 0.000 1.137 197 R CA 1.632 57.816 56.100 0.140 0.000 0.951 197 R CB -0.435 29.912 30.300 0.079 0.000 0.851 197 R HN 0.511 nan 8.270 nan 0.000 0.434 198 Q N -0.303 119.581 119.800 0.140 0.000 2.135 198 Q HA -0.208 4.130 4.340 -0.003 0.000 0.204 198 Q C 1.964 177.985 176.000 0.034 0.000 0.981 198 Q CA 1.519 57.393 55.803 0.118 0.000 0.856 198 Q CB -0.284 28.592 28.738 0.230 0.000 0.902 198 Q HN 0.271 nan 8.270 nan 0.000 0.425 199 F N 0.654 120.578 119.950 -0.042 0.000 2.069 199 F HA -0.245 4.279 4.527 -0.004 0.000 0.298 199 F C 1.668 177.244 175.800 -0.373 0.000 1.113 199 F CA 1.523 59.392 58.000 -0.218 0.000 1.214 199 F CB -0.255 38.529 39.000 -0.360 0.000 0.978 199 F HN -0.062 nan 8.300 nan 0.000 0.474 200 F N 0.159 120.076 119.950 -0.054 0.000 2.325 200 F HA -0.070 4.455 4.527 -0.002 0.000 0.299 200 F C 2.244 177.946 175.800 -0.163 0.000 1.090 200 F CA 1.459 59.380 58.000 -0.132 0.000 1.392 200 F CB -0.831 38.172 39.000 0.005 0.000 1.053 200 F HN 0.031 nan 8.300 nan 0.000 0.521 201 D N -0.324 120.076 120.400 0.000 0.000 2.194 201 D HA -0.079 4.559 4.640 -0.003 0.000 0.204 201 D C 1.985 178.183 176.300 -0.170 0.000 0.964 201 D CA 1.047 55.019 54.000 -0.046 0.000 0.846 201 D CB 0.187 40.983 40.800 -0.008 0.000 0.962 201 D HN -0.153 nan 8.370 nan 0.000 0.490 202 K N -0.460 119.733 120.400 -0.345 0.000 2.348 202 K HA 0.206 4.524 4.320 -0.003 0.000 0.194 202 K C -0.192 176.081 176.600 -0.544 0.000 1.052 202 K CA 0.063 56.046 56.287 -0.508 0.000 1.004 202 K CB 0.868 32.832 32.500 -0.895 0.000 0.873 202 K HN 0.027 nan 8.250 nan 0.000 0.523 203 V N 4.223 123.779 119.914 -0.596 0.000 2.407 203 V HA 0.209 4.327 4.120 -0.003 0.000 0.278 203 V C -2.325 173.570 176.094 -0.333 0.000 1.037 203 V CA -2.102 59.894 62.300 -0.507 0.000 0.900 203 V CB 1.179 32.513 31.823 -0.815 0.000 0.983 203 V HN 0.006 nan 8.190 nan 0.000 0.459 204 P HA 0.040 nan 4.420 nan 0.000 0.265 204 P C 0.749 177.925 177.300 -0.206 0.000 1.187 204 P CA 0.251 63.265 63.100 -0.143 0.000 0.766 204 P CB 0.666 32.339 31.700 -0.045 0.000 0.820 205 A N 4.919 127.547 122.820 -0.321 0.000 1.927 205 A HA -0.286 4.032 4.320 -0.003 0.000 0.220 205 A C 1.918 179.281 177.584 -0.369 0.000 1.185 205 A CA 2.296 53.940 52.037 -0.655 0.000 0.639 205 A CB -1.115 17.331 19.000 -0.924 0.000 0.820 205 A HN 0.719 nan 8.150 nan 0.000 0.451 206 K N -1.110 119.186 120.400 -0.174 0.000 2.103 206 K HA -0.235 4.083 4.320 -0.003 0.000 0.207 206 K C 1.694 178.259 176.600 -0.058 0.000 1.048 206 K CA 1.960 58.219 56.287 -0.048 0.000 0.930 206 K CB -0.582 31.816 32.500 -0.170 0.000 0.716 206 K HN 0.675 nan 8.250 nan 0.000 0.444 207 H N 0.816 119.921 119.070 0.059 0.000 2.329 207 H HA 0.013 4.568 4.556 -0.002 0.000 0.306 207 H C 2.557 177.956 175.328 0.117 0.000 1.062 207 H CA 1.616 57.716 56.048 0.086 0.000 1.364 207 H CB 0.193 29.970 29.762 0.025 0.000 1.409 207 H HN 0.427 nan 8.280 nan 0.000 0.519 208 S N 0.451 116.205 115.700 0.090 0.000 2.383 208 S HA -0.188 4.280 4.470 -0.003 0.000 0.227 208 S C 1.641 176.485 174.600 0.407 0.000 1.026 208 S CA 1.016 59.277 58.200 0.102 0.000 0.981 208 S CB -0.505 62.501 63.200 -0.323 0.000 0.818 208 S HN 0.317 nan 8.310 nan 0.000 0.472 209 Y N 2.598 122.951 120.300 0.088 0.000 2.314 209 Y HA 0.230 4.778 4.550 -0.003 0.000 0.293 209 Y C 2.864 178.684 175.900 -0.133 0.000 1.129 209 Y CA -0.243 57.767 58.100 -0.149 0.000 1.201 209 Y CB -1.463 36.700 38.460 -0.494 0.000 0.999 209 Y HN 0.389 nan 8.280 nan 0.000 0.541 210 G N -0.217 108.831 108.800 0.413 0.000 2.440 210 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.218 210 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.218 210 G C 1.698 176.813 174.900 0.358 0.000 1.154 210 G CA 1.120 46.554 45.100 0.557 0.000 0.767 210 G HN 0.322 nan 8.290 nan 0.000 0.552 211 M N -0.721 119.045 119.600 0.276 0.000 2.288 211 M HA 0.190 4.668 4.480 -0.003 0.000 0.266 211 M C 2.332 178.711 176.300 0.131 0.000 1.072 211 M CA 0.588 56.010 55.300 0.204 0.000 1.132 211 M CB -0.091 32.639 32.600 0.216 0.000 1.386 211 M HN 0.245 nan 8.290 nan 0.000 0.432 212 L N -0.664 120.578 121.223 0.033 0.000 2.209 212 L HA 0.060 4.399 4.340 -0.003 0.000 0.207 212 L C 0.984 177.720 176.870 -0.223 0.000 1.094 212 L CA 1.772 56.484 54.840 -0.213 0.000 0.790 212 L CB -0.070 41.617 42.059 -0.619 0.000 0.932 212 L HN 0.100 nan 8.230 nan 0.000 0.447 213 F N -0.901 119.126 119.950 0.128 0.000 2.683 213 F HA 0.268 4.793 4.527 -0.003 0.000 0.306 213 F C 1.155 177.102 175.800 0.245 0.000 1.102 213 F CA -1.456 56.614 58.000 0.117 0.000 1.244 213 F CB -1.365 37.535 39.000 -0.166 0.000 1.029 213 F HN 0.014 nan 8.300 nan 0.000 0.545 214 c N 1.298 120.115 118.600 0.362 0.000 2.634 214 c HA 0.459 5.027 4.570 -0.003 0.000 0.417 214 c C 1.128 175.316 174.090 0.164 0.000 1.334 214 c CA -1.371 55.129 56.329 0.286 0.000 1.829 214 c CB -0.600 42.028 42.510 0.197 0.000 2.665 214 c HN 0.535 nan 8.230 nan 0.000 0.614 215 S N 1.608 117.384 115.700 0.127 0.000 2.562 215 S HA 0.614 5.082 4.470 -0.003 0.000 0.275 215 S C -0.356 174.258 174.600 0.023 0.000 1.281 215 S CA -0.630 57.605 58.200 0.058 0.000 1.045 215 S CB 0.491 63.717 63.200 0.043 0.000 0.962 215 S HN 0.963 nan 8.310 nan 0.000 0.503 216 c N 1.863 120.459 118.600 -0.007 0.000 2.634 216 c HA 0.622 5.190 4.570 -0.003 0.000 0.313 216 c C 1.275 175.356 174.090 -0.014 0.000 1.198 216 c CA -0.870 55.449 56.329 -0.016 0.000 1.605 216 c CB 1.847 44.331 42.510 -0.043 0.000 2.196 216 c HN 1.118 nan 8.230 nan 0.000 0.486 217 R N 0.484 120.979 120.500 -0.010 0.000 2.344 217 R HA 0.235 4.573 4.340 -0.003 0.000 0.209 217 R C -0.549 175.746 176.300 -0.008 0.000 0.886 217 R CA 0.144 56.239 56.100 -0.008 0.000 1.040 217 R CB 0.186 30.484 30.300 -0.004 0.000 1.114 217 R HN 0.900 nan 8.270 nan 0.000 0.547 218 D N -1.218 119.177 120.400 -0.009 0.000 2.592 218 D HA 0.116 4.754 4.640 -0.003 0.000 0.263 218 D C 0.332 176.626 176.300 -0.010 0.000 1.132 218 D CA -0.852 53.144 54.000 -0.007 0.000 0.996 218 D CB 0.727 41.526 40.800 -0.003 0.000 1.442 218 D HN -0.143 nan 8.370 nan 0.000 0.486 219 I N 0.050 120.616 120.570 -0.005 0.000 2.676 219 I HA -0.034 4.134 4.170 -0.003 0.000 0.259 219 I C 1.927 178.042 176.117 -0.004 0.000 1.194 219 I CA 1.004 62.301 61.300 -0.005 0.000 1.473 219 I CB -0.054 37.948 38.000 0.002 0.000 1.096 219 I HN 0.587 nan 8.210 nan 0.000 0.443 220 A N -0.517 122.302 122.820 -0.002 0.000 1.969 220 A HA -0.254 4.064 4.320 -0.003 0.000 0.218 220 A C 2.461 180.043 177.584 -0.003 0.000 1.169 220 A CA 1.617 53.654 52.037 0.000 0.000 0.635 220 A CB -1.313 17.689 19.000 0.002 0.000 0.810 220 A HN 0.653 nan 8.150 nan 0.000 0.445 221 c N -0.409 118.186 118.600 -0.008 0.000 2.500 221 c HA -0.047 4.521 4.570 -0.003 0.000 0.279 221 c C 3.217 177.288 174.090 -0.033 0.000 1.288 221 c CA 2.079 58.401 56.329 -0.012 0.000 1.710 221 c CB -1.194 41.310 42.510 -0.011 0.000 2.052 221 c HN 0.730 nan 8.230 nan 0.000 0.488 222 T N -1.365 113.160 114.554 -0.049 0.000 2.915 222 T HA -0.114 4.234 4.350 -0.003 0.000 0.269 222 T C 1.566 176.229 174.700 -0.061 0.000 1.071 222 T CA 1.634 63.680 62.100 -0.089 0.000 1.132 222 T CB -0.469 68.349 68.868 -0.083 0.000 0.878 222 T HN 0.567 nan 8.240 nan 0.000 0.479 223 E N 1.180 121.367 120.200 -0.022 0.000 2.112 223 E HA -0.007 4.341 4.350 -0.003 0.000 0.190 223 E C 2.346 178.950 176.600 0.007 0.000 0.979 223 E CA 0.649 57.050 56.400 0.002 0.000 0.814 223 E CB -0.303 29.403 29.700 0.011 0.000 0.762 223 E HN 0.646 nan 8.360 nan 0.000 0.460 224 R N 1.156 121.657 120.500 0.001 0.000 2.073 224 R HA -0.100 4.238 4.340 -0.003 0.000 0.234 224 R C 2.412 178.720 176.300 0.015 0.000 1.134 224 R CA 1.527 57.633 56.100 0.010 0.000 0.952 224 R CB -0.115 30.192 30.300 0.011 0.000 0.850 224 R HN -0.032 nan 8.270 nan 0.000 0.433 225 R N 0.352 120.845 120.500 -0.011 0.000 2.081 225 R HA -0.138 4.200 4.340 -0.003 0.000 0.235 225 R C 2.420 178.741 176.300 0.036 0.000 1.131 225 R CA 1.756 57.845 56.100 -0.020 0.000 0.960 225 R CB -0.222 29.990 30.300 -0.146 0.000 0.856 225 R HN 0.191 nan 8.270 nan 0.000 0.436 226 R N -0.171 120.345 120.500 0.026 0.000 2.152 226 R HA -0.094 4.244 4.340 -0.003 0.000 0.232 226 R C 1.526 177.881 176.300 0.091 0.000 1.117 226 R CA 1.223 57.389 56.100 0.110 0.000 0.981 226 R CB 0.170 30.526 30.300 0.094 0.000 0.870 226 R HN 0.250 nan 8.270 nan 0.000 0.451 227 Q N -0.669 119.169 119.800 0.064 0.000 2.425 227 Q HA 0.011 4.349 4.340 -0.003 0.000 0.204 227 Q C 1.560 177.601 176.000 0.069 0.000 0.933 227 Q CA 0.779 56.617 55.803 0.058 0.000 0.939 227 Q CB 0.422 29.183 28.738 0.039 0.000 1.044 227 Q HN 0.296 nan 8.270 nan 0.000 0.513 228 T N 1.790 116.393 114.554 0.081 0.000 2.699 228 T HA -0.162 4.186 4.350 -0.003 0.000 0.268 228 T C 1.740 176.521 174.700 0.135 0.000 1.036 228 T CA 1.546 63.707 62.100 0.103 0.000 1.147 228 T CB -0.239 68.694 68.868 0.109 0.000 0.862 228 T HN 0.581 nan 8.240 nan 0.000 0.446 229 I N -0.609 120.008 120.570 0.079 0.000 3.735 229 I HA 0.296 4.464 4.170 -0.003 0.000 0.310 229 I C -0.036 176.136 176.117 0.092 0.000 1.270 229 I CA -0.382 60.942 61.300 0.040 0.000 1.207 229 I CB -0.283 37.692 38.000 -0.042 0.000 1.013 229 I HN -0.101 nan 8.210 nan 0.000 0.452 230 V N 1.072 121.054 119.914 0.112 0.000 5.949 230 V HA -0.195 3.923 4.120 -0.003 0.000 0.287 230 V C -0.954 175.180 176.094 0.067 0.000 0.603 230 V CA 0.616 62.970 62.300 0.089 0.000 0.608 230 V CB -1.912 29.977 31.823 0.109 0.000 0.259 230 V HN 0.505 nan 8.190 nan 0.000 0.742 231 P HA -0.120 nan 4.420 nan 0.000 0.219 231 P C 1.513 178.838 177.300 0.042 0.000 1.146 231 P CA 1.621 64.787 63.100 0.111 0.000 0.808 231 P CB 0.298 32.099 31.700 0.168 0.000 0.779 232 V N -0.176 119.742 119.914 0.006 0.000 2.594 232 V HA -0.229 3.889 4.120 -0.003 0.000 0.253 232 V C 2.866 178.911 176.094 -0.083 0.000 1.069 232 V CA 2.092 64.362 62.300 -0.050 0.000 1.082 232 V CB -1.319 30.488 31.823 -0.026 0.000 0.680 232 V HN 0.313 nan 8.190 nan 0.000 0.469 233 c N 0.095 118.667 118.600 -0.046 0.000 2.520 233 c HA 0.067 4.635 4.570 -0.003 0.000 0.291 233 c C 3.096 177.140 174.090 -0.076 0.000 1.364 233 c CA 0.833 57.124 56.329 -0.062 0.000 1.781 233 c CB -0.425 42.069 42.510 -0.027 0.000 2.171 233 c HN 0.634 nan 8.230 nan 0.000 0.516 234 S N -1.766 113.940 115.700 0.010 0.000 2.524 234 S HA 0.088 4.556 4.470 -0.003 0.000 0.216 234 S C 1.251 175.982 174.600 0.218 0.000 0.987 234 S CA 0.634 58.903 58.200 0.116 0.000 0.909 234 S CB -0.394 62.923 63.200 0.195 0.000 0.781 234 S HN 0.771 nan 8.310 nan 0.000 0.521 235 Y N 1.629 121.859 120.300 -0.116 0.000 3.011 235 Y HA 0.449 4.997 4.550 -0.003 0.000 0.231 235 Y C 0.103 175.625 175.900 -0.630 0.000 0.983 235 Y CA -0.473 57.517 58.100 -0.183 0.000 1.429 235 Y CB -0.170 38.232 38.460 -0.097 0.000 1.491 235 Y HN 0.170 nan 8.280 nan 0.000 0.444 236 E N 2.165 121.793 120.200 -0.953 0.000 2.398 236 E HA 0.229 4.577 4.350 -0.003 0.000 0.263 236 E C -0.796 175.090 176.600 -1.191 0.000 1.046 236 E CA 0.213 55.535 56.400 -1.796 0.000 0.908 236 E CB 0.751 29.869 29.700 -0.970 0.000 0.963 236 E HN 0.367 nan 8.360 nan 0.000 0.431 237 E N -0.068 119.436 120.200 -1.159 0.000 2.429 237 E HA 0.314 4.662 4.350 -0.003 0.000 0.276 237 E C 0.849 177.443 176.600 -0.009 0.000 0.953 237 E CA -0.546 55.645 56.400 -0.348 0.000 0.787 237 E CB 1.224 30.825 29.700 -0.166 0.000 1.307 237 E HN 0.453 nan 8.360 nan 0.000 0.458 238 R N 1.152 121.662 120.500 0.016 0.000 2.113 238 R HA -0.158 4.180 4.340 -0.003 0.000 0.244 238 R C 0.509 176.897 176.300 0.146 0.000 1.142 238 R CA 2.048 58.188 56.100 0.068 0.000 0.953 238 R CB -1.081 29.238 30.300 0.032 0.000 0.860 238 R HN 0.513 nan 8.270 nan 0.000 0.438 239 E N -1.049 119.251 120.200 0.166 0.000 2.256 239 E HA 0.522 4.870 4.350 -0.003 0.000 0.267 239 E C -1.040 175.693 176.600 0.221 0.000 0.892 239 E CA -0.945 55.545 56.400 0.149 0.000 0.775 239 E CB 1.705 31.448 29.700 0.072 0.000 1.207 239 E HN 0.354 nan 8.360 nan 0.000 0.420 240 R N 2.680 123.205 120.500 0.042 0.000 2.234 240 R HA 0.306 4.644 4.340 -0.003 0.000 0.324 240 R C -1.947 174.318 176.300 -0.059 0.000 1.054 240 R CA -1.584 54.432 56.100 -0.139 0.000 0.912 240 R CB 0.310 30.353 30.300 -0.430 0.000 1.030 240 R HN 0.482 nan 8.270 nan 0.000 0.455 241 P HA -0.030 nan 4.420 nan 0.000 0.275 241 P C -0.826 176.449 177.300 -0.042 0.000 1.266 241 P CA -0.504 62.590 63.100 -0.009 0.000 0.793 241 P CB 0.561 32.274 31.700 0.022 0.000 1.074 242 N N 0.120 118.798 118.700 -0.037 0.000 2.497 242 N HA 0.001 4.739 4.740 -0.003 0.000 0.271 242 N C 0.971 176.448 175.510 -0.055 0.000 1.142 242 N CA -0.257 52.766 53.050 -0.044 0.000 0.965 242 N CB 0.459 38.921 38.487 -0.041 0.000 1.077 242 N HN 0.284 nan 8.380 nan 0.000 0.462 243 c N 3.127 121.702 118.600 -0.042 0.000 2.410 243 c HA -0.088 4.480 4.570 -0.003 0.000 0.281 243 c C 2.619 176.540 174.090 -0.282 0.000 1.318 243 c CA 0.266 56.560 56.329 -0.059 0.000 1.776 243 c CB -1.070 41.523 42.510 0.139 0.000 1.942 243 c HN 0.709 nan 8.230 nan 0.000 0.508 244 L N 0.450 121.539 121.223 -0.223 0.000 2.179 244 L HA -0.070 4.268 4.340 -0.003 0.000 0.208 244 L C 2.565 179.316 176.870 -0.199 0.000 1.096 244 L CA 1.145 55.823 54.840 -0.270 0.000 0.779 244 L CB -0.614 41.345 42.059 -0.167 0.000 0.922 244 L HN 0.312 nan 8.230 nan 0.000 0.443 245 S N 0.408 116.032 115.700 -0.127 0.000 2.355 245 S HA -0.160 4.308 4.470 -0.003 0.000 0.222 245 S C 1.867 176.417 174.600 -0.082 0.000 1.031 245 S CA 0.959 59.108 58.200 -0.085 0.000 0.993 245 S CB -0.365 62.804 63.200 -0.051 0.000 0.859 245 S HN 0.207 nan 8.310 nan 0.000 0.453 246 L N 2.081 123.255 121.223 -0.081 0.000 2.012 246 L HA -0.151 4.187 4.340 -0.003 0.000 0.210 246 L C 2.526 179.352 176.870 -0.073 0.000 1.073 246 L CA 1.896 56.709 54.840 -0.045 0.000 0.748 246 L CB -0.871 41.186 42.059 -0.002 0.000 0.891 246 L HN 0.345 nan 8.230 nan 0.000 0.431 247 Q N -0.938 118.735 119.800 -0.213 0.000 2.096 247 Q HA -0.261 4.077 4.340 -0.003 0.000 0.204 247 Q C 1.772 177.692 176.000 -0.134 0.000 0.982 247 Q CA 2.154 57.810 55.803 -0.245 0.000 0.850 247 Q CB -0.104 28.267 28.738 -0.612 0.000 0.901 247 Q HN 0.567 nan 8.270 nan 0.000 0.422 248 D N -0.247 120.076 120.400 -0.128 0.000 2.092 248 D HA -0.127 4.511 4.640 -0.003 0.000 0.193 248 D C 2.090 178.366 176.300 -0.039 0.000 0.994 248 D CA 1.606 55.560 54.000 -0.077 0.000 0.828 248 D CB -0.344 40.414 40.800 -0.069 0.000 0.963 248 D HN 0.185 nan 8.370 nan 0.000 0.450 249 S N 0.053 115.736 115.700 -0.028 0.000 2.370 249 S HA -0.197 4.271 4.470 -0.003 0.000 0.226 249 S C 2.250 176.856 174.600 0.010 0.000 1.033 249 S CA 1.037 59.236 58.200 -0.002 0.000 1.011 249 S CB -0.687 62.518 63.200 0.009 0.000 0.852 249 S HN 0.448 nan 8.310 nan 0.000 0.457 250 c N 2.363 120.970 118.600 0.011 0.000 2.398 250 c HA -0.105 4.463 4.570 -0.003 0.000 0.276 250 c C 2.447 176.547 174.090 0.016 0.000 1.222 250 c CA 1.114 57.458 56.329 0.026 0.000 1.746 250 c CB -1.171 41.372 42.510 0.054 0.000 2.039 250 c HN 0.531 nan 8.230 nan 0.000 0.470 251 K N -0.066 120.335 120.400 0.002 0.000 2.362 251 K HA -0.105 4.213 4.320 -0.003 0.000 0.200 251 K C 1.824 178.434 176.600 0.016 0.000 1.046 251 K CA 1.771 58.059 56.287 0.002 0.000 0.952 251 K CB -0.291 32.198 32.500 -0.018 0.000 0.753 251 K HN 0.824 nan 8.250 nan 0.000 0.466 252 T N -1.498 113.066 114.554 0.018 0.000 3.113 252 T HA -0.034 4.314 4.350 -0.003 0.000 0.256 252 T C 0.528 175.257 174.700 0.049 0.000 1.131 252 T CA -0.006 62.111 62.100 0.029 0.000 1.074 252 T CB -0.115 68.766 68.868 0.021 0.000 0.944 252 T HN 0.024 nan 8.240 nan 0.000 0.516 253 N N -0.125 118.605 118.700 0.050 0.000 2.392 253 N HA 0.122 4.860 4.740 -0.003 0.000 0.283 253 N C 0.207 175.763 175.510 0.077 0.000 1.003 253 N CA -0.543 52.548 53.050 0.068 0.000 0.892 253 N CB 1.456 39.972 38.487 0.048 0.000 1.193 253 N HN 0.126 nan 8.380 nan 0.000 0.487 254 Y N 5.451 125.765 120.300 0.024 0.000 2.128 254 Y HA -0.146 4.402 4.550 -0.004 0.000 0.284 254 Y C 1.768 177.685 175.900 0.029 0.000 1.154 254 Y CA 1.657 59.772 58.100 0.024 0.000 1.149 254 Y CB -0.126 38.348 38.460 0.022 0.000 0.976 254 Y HN 0.640 nan 8.280 nan 0.000 0.505 255 I N -0.985 119.404 120.570 -0.302 0.000 2.202 255 I HA -0.330 3.838 4.170 -0.003 0.000 0.242 255 I C 2.844 178.821 176.117 -0.234 0.000 1.091 255 I CA 1.307 62.385 61.300 -0.371 0.000 1.368 255 I CB -0.732 37.202 38.000 -0.110 0.000 1.058 255 I HN 0.429 nan 8.210 nan 0.000 0.410 256 c N 1.130 119.663 118.600 -0.112 0.000 2.436 256 c HA -0.196 4.372 4.570 -0.003 0.000 0.277 256 c C 3.091 177.155 174.090 -0.044 0.000 1.241 256 c CA 1.305 57.601 56.329 -0.055 0.000 1.721 256 c CB -0.992 41.512 42.510 -0.009 0.000 2.043 256 c HN 0.434 nan 8.230 nan 0.000 0.472 257 R N 0.294 120.762 120.500 -0.054 0.000 2.096 257 R HA -0.167 4.171 4.340 -0.003 0.000 0.240 257 R C 2.475 178.747 176.300 -0.048 0.000 1.139 257 R CA 2.285 58.367 56.100 -0.029 0.000 0.952 257 R CB -0.593 29.703 30.300 -0.007 0.000 0.854 257 R HN 0.634 nan 8.270 nan 0.000 0.436 258 S N -0.135 115.472 115.700 -0.156 0.000 2.355 258 S HA -0.086 4.382 4.470 -0.003 0.000 0.222 258 S C 1.981 176.546 174.600 -0.059 0.000 1.031 258 S CA 0.716 58.827 58.200 -0.148 0.000 0.993 258 S CB -0.122 62.857 63.200 -0.369 0.000 0.859 258 S HN 0.339 nan 8.310 nan 0.000 0.453 259 R N 0.576 121.035 120.500 -0.068 0.000 2.075 259 R HA 0.043 4.381 4.340 -0.003 0.000 0.232 259 R C 2.312 178.674 176.300 0.103 0.000 1.126 259 R CA 1.013 57.113 56.100 0.001 0.000 0.963 259 R CB -1.573 28.700 30.300 -0.045 0.000 0.858 259 R HN 0.448 nan 8.270 nan 0.000 0.435 260 L N 1.071 122.366 121.223 0.121 0.000 2.012 260 L HA -0.128 4.210 4.340 -0.003 0.000 0.210 260 L C 2.331 179.381 176.870 0.299 0.000 1.073 260 L CA 2.079 57.075 54.840 0.261 0.000 0.748 260 L CB -0.771 41.423 42.059 0.225 0.000 0.891 260 L HN 0.182 nan 8.230 nan 0.000 0.431 261 A N -1.014 121.899 122.820 0.154 0.000 1.902 261 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 261 A C 2.013 179.688 177.584 0.153 0.000 1.181 261 A CA 1.884 53.995 52.037 0.123 0.000 0.623 261 A CB -0.855 18.178 19.000 0.056 0.000 0.818 261 A HN 0.521 nan 8.150 nan 0.000 0.443 262 D N -1.124 119.360 120.400 0.140 0.000 2.149 262 D HA -0.149 4.489 4.640 -0.003 0.000 0.198 262 D C 1.569 177.980 176.300 0.184 0.000 0.990 262 D CA 1.225 55.305 54.000 0.132 0.000 0.839 262 D CB -0.410 40.457 40.800 0.111 0.000 0.948 262 D HN 0.452 nan 8.370 nan 0.000 0.460 263 F N 0.415 120.423 119.950 0.096 0.000 2.075 263 F HA -0.143 4.382 4.527 -0.003 0.000 0.297 263 F C 2.090 177.930 175.800 0.067 0.000 1.113 263 F CA 1.218 59.262 58.000 0.073 0.000 1.218 263 F CB -0.674 38.367 39.000 0.068 0.000 0.984 263 F HN -0.136 nan 8.300 nan 0.000 0.472 264 F N 0.038 119.900 119.950 -0.147 0.000 2.234 264 F HA -0.174 4.351 4.527 -0.003 0.000 0.299 264 F C 2.440 178.120 175.800 -0.200 0.000 1.087 264 F CA 1.715 59.465 58.000 -0.417 0.000 1.340 264 F CB -0.846 37.857 39.000 -0.494 0.000 1.031 264 F HN -0.089 nan 8.300 nan 0.000 0.500 265 T N -0.481 114.106 114.554 0.056 0.000 2.732 265 T HA -0.122 4.226 4.350 -0.003 0.000 0.261 265 T C 1.646 176.345 174.700 -0.001 0.000 1.040 265 T CA 1.402 63.521 62.100 0.031 0.000 1.145 265 T CB -0.219 68.675 68.868 0.044 0.000 0.866 265 T HN 0.127 nan 8.240 nan 0.000 0.427 266 N N 0.324 119.015 118.700 -0.014 0.000 2.416 266 N HA 0.036 4.774 4.740 -0.003 0.000 0.177 266 N C 0.961 176.416 175.510 -0.091 0.000 1.036 266 N CA 0.417 53.452 53.050 -0.025 0.000 0.901 266 N CB -0.163 38.336 38.487 0.021 0.000 0.976 266 N HN 0.362 nan 8.380 nan 0.000 0.444 267 c N 0.935 119.406 118.600 -0.214 0.000 2.668 267 c HA 0.270 4.838 4.570 -0.003 0.000 0.301 267 c C 0.812 174.674 174.090 -0.379 0.000 1.351 267 c CA -0.850 55.253 56.329 -0.377 0.000 1.757 267 c CB -1.500 40.569 42.510 -0.733 0.000 2.179 267 c HN 0.236 nan 8.230 nan 0.000 0.586 268 Q N 3.301 123.034 119.800 -0.112 0.000 2.262 268 Q HA 0.201 4.539 4.340 -0.003 0.000 0.272 268 Q C -2.323 173.607 176.000 -0.117 0.000 1.076 268 Q CA -0.986 54.817 55.803 0.000 0.000 0.905 268 Q CB 0.626 29.400 28.738 0.059 0.000 1.182 268 Q HN 0.309 nan 8.270 nan 0.000 0.390 269 P HA 0.135 nan 4.420 nan 0.000 0.280 269 P C -1.053 176.202 177.300 -0.075 0.000 1.244 269 P CA -0.271 62.736 63.100 -0.156 0.000 0.784 269 P CB 1.246 32.816 31.700 -0.218 0.000 0.913 270 E N 1.641 121.805 120.200 -0.060 0.000 2.216 270 E HA 0.246 4.594 4.350 -0.003 0.000 0.260 270 E C 0.703 177.280 176.600 -0.038 0.000 0.880 270 E CA -0.644 55.732 56.400 -0.039 0.000 0.765 270 E CB 0.798 30.480 29.700 -0.032 0.000 1.174 270 E HN 0.276 nan 8.360 nan 0.000 0.417 271 S N 4.294 119.974 115.700 -0.033 0.000 2.507 271 S HA -0.068 4.400 4.470 -0.003 0.000 0.235 271 S C 1.208 175.794 174.600 -0.023 0.000 0.988 271 S CA 0.486 58.669 58.200 -0.029 0.000 0.944 271 S CB -0.067 63.118 63.200 -0.025 0.000 0.762 271 S HN 0.543 nan 8.310 nan 0.000 0.526 272 R N 1.082 121.568 120.500 -0.022 0.000 2.312 272 R HA 0.281 4.619 4.340 -0.003 0.000 0.205 272 R C -0.019 176.268 176.300 -0.023 0.000 0.904 272 R CA 0.111 56.199 56.100 -0.020 0.000 1.052 272 R CB 0.225 30.515 30.300 -0.017 0.000 1.014 272 R HN 0.316 nan 8.270 nan 0.000 0.503 273 S N 0.094 115.777 115.700 -0.028 0.000 2.646 273 S HA 0.070 4.538 4.470 -0.003 0.000 0.276 273 S C 1.091 175.673 174.600 -0.030 0.000 1.222 273 S CA -0.635 57.544 58.200 -0.034 0.000 1.014 273 S CB 2.393 65.566 63.200 -0.045 0.000 0.991 273 S HN -0.056 nan 8.310 nan 0.000 0.533 274 V N 2.218 122.111 119.914 -0.036 0.000 2.358 274 V HA -0.130 3.989 4.120 -0.003 0.000 0.246 274 V C 2.319 178.405 176.094 -0.013 0.000 1.047 274 V CA 2.563 64.848 62.300 -0.026 0.000 1.035 274 V CB -0.758 31.046 31.823 -0.032 0.000 0.658 274 V HN 1.028 nan 8.190 nan 0.000 0.452 275 S N -0.689 114.980 115.700 -0.051 0.000 2.453 275 S HA -0.144 4.324 4.470 -0.003 0.000 0.231 275 S C 1.452 176.101 174.600 0.081 0.000 1.005 275 S CA 1.013 59.192 58.200 -0.034 0.000 0.949 275 S CB -0.457 62.535 63.200 -0.346 0.000 0.774 275 S HN 0.782 nan 8.310 nan 0.000 0.510 276 N N -0.491 118.214 118.700 0.008 0.000 2.967 276 N HA -0.145 4.593 4.740 -0.003 0.000 0.241 276 N C -1.273 174.223 175.510 -0.023 0.000 0.983 276 N CA 0.961 54.008 53.050 -0.005 0.000 0.918 276 N CB -1.992 36.495 38.487 0.001 0.000 1.109 276 N HN 0.540 nan 8.380 nan 0.000 0.567 277 c N 0.897 119.479 118.600 -0.028 0.000 2.345 277 c HA 0.378 4.946 4.570 -0.003 0.000 0.323 277 c C 2.071 176.125 174.090 -0.061 0.000 1.276 277 c CA -0.832 55.468 56.329 -0.050 0.000 1.543 277 c CB 0.908 43.397 42.510 -0.034 0.000 2.211 277 c HN 0.395 nan 8.230 nan 0.000 0.493 278 L N 3.448 124.639 121.223 -0.052 0.000 1.990 278 L HA -0.147 4.191 4.340 -0.003 0.000 0.213 278 L C 2.257 179.102 176.870 -0.043 0.000 1.072 278 L CA 2.015 56.831 54.840 -0.039 0.000 0.755 278 L CB -0.161 41.885 42.059 -0.022 0.000 0.889 278 L HN 0.606 nan 8.230 nan 0.000 0.432 279 K N 0.261 120.635 120.400 -0.044 0.000 2.486 279 K HA -0.004 4.315 4.320 -0.003 0.000 0.194 279 K C 0.068 176.628 176.600 -0.068 0.000 1.033 279 K CA 0.345 56.606 56.287 -0.043 0.000 1.004 279 K CB -0.202 32.281 32.500 -0.029 0.000 0.798 279 K HN 0.496 nan 8.250 nan 0.000 0.495 280 E N 1.347 121.488 120.200 -0.099 0.000 2.297 280 E HA -0.217 4.131 4.350 -0.003 0.000 0.228 280 E C -0.346 176.128 176.600 -0.210 0.000 1.213 280 E CA 0.281 56.580 56.400 -0.168 0.000 0.712 280 E CB -1.769 27.850 29.700 -0.135 0.000 1.202 280 E HN 0.196 nan 8.360 nan 0.000 0.376 281 N N -0.073 118.514 118.700 -0.189 0.000 2.664 281 N HA 0.075 4.813 4.740 -0.003 0.000 0.268 281 N C -0.028 175.471 175.510 -0.019 0.000 1.222 281 N CA -0.364 52.609 53.050 -0.129 0.000 0.805 281 N CB 0.487 38.945 38.487 -0.049 0.000 1.399 281 N HN -0.087 nan 8.380 nan 0.000 0.547 282 Y N 1.774 122.056 120.300 -0.030 0.000 2.181 282 Y HA -0.047 4.501 4.550 -0.003 0.000 0.288 282 Y C 2.351 178.238 175.900 -0.021 0.000 1.146 282 Y CA 1.531 59.602 58.100 -0.048 0.000 1.164 282 Y CB -0.871 37.564 38.460 -0.041 0.000 0.982 282 Y HN 0.676 nan 8.280 nan 0.000 0.515 283 A N 0.306 123.239 122.820 0.188 0.000 1.892 283 A HA -0.229 4.089 4.320 -0.003 0.000 0.218 283 A C 2.019 179.691 177.584 0.147 0.000 1.188 283 A CA 2.255 54.398 52.037 0.177 0.000 0.631 283 A CB -0.789 18.300 19.000 0.147 0.000 0.822 283 A HN 0.376 nan 8.150 nan 0.000 0.447 284 D N -1.053 119.407 120.400 0.101 0.000 2.183 284 D HA -0.103 4.535 4.640 -0.003 0.000 0.203 284 D C 1.970 178.321 176.300 0.085 0.000 0.969 284 D CA 1.210 55.261 54.000 0.087 0.000 0.842 284 D CB -0.653 40.180 40.800 0.055 0.000 0.957 284 D HN 0.487 nan 8.370 nan 0.000 0.484 285 c N 0.498 119.137 118.600 0.064 0.000 2.446 285 c HA -0.025 4.543 4.570 -0.003 0.000 0.277 285 c C 2.772 176.894 174.090 0.054 0.000 1.275 285 c CA 0.273 56.626 56.329 0.041 0.000 1.727 285 c CB -1.193 41.306 42.510 -0.018 0.000 2.010 285 c HN 0.260 nan 8.230 nan 0.000 0.486 286 L N 0.471 121.674 121.223 -0.034 0.000 2.046 286 L HA -0.099 4.239 4.340 -0.003 0.000 0.208 286 L C 2.563 179.446 176.870 0.022 0.000 1.077 286 L CA 1.149 55.878 54.840 -0.184 0.000 0.747 286 L CB -0.849 40.941 42.059 -0.449 0.000 0.896 286 L HN 0.383 nan 8.230 nan 0.000 0.432 287 L N 0.340 121.662 121.223 0.164 0.000 2.046 287 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 287 L C 2.588 179.543 176.870 0.141 0.000 1.077 287 L CA 2.051 57.026 54.840 0.225 0.000 0.747 287 L CB -0.641 41.537 42.059 0.199 0.000 0.896 287 L HN 0.139 nan 8.230 nan 0.000 0.432 288 A N -1.666 121.247 122.820 0.155 0.000 1.897 288 A HA -0.223 4.095 4.320 -0.003 0.000 0.215 288 A C 2.257 179.941 177.584 0.166 0.000 1.181 288 A CA 1.551 53.697 52.037 0.181 0.000 0.620 288 A CB -1.071 18.079 19.000 0.251 0.000 0.821 288 A HN 0.610 nan 8.150 nan 0.000 0.443 289 Y N 1.976 122.328 120.300 0.086 0.000 2.109 289 Y HA -0.230 4.318 4.550 -0.003 0.000 0.285 289 Y C 2.949 178.730 175.900 -0.198 0.000 1.131 289 Y CA 2.150 60.193 58.100 -0.096 0.000 1.121 289 Y CB -0.557 37.896 38.460 -0.011 0.000 0.987 289 Y HN 0.416 nan 8.280 nan 0.000 0.495 290 S N -0.425 115.159 115.700 -0.195 0.000 2.402 290 S HA -0.187 4.281 4.470 -0.003 0.000 0.233 290 S C 2.324 176.591 174.600 -0.556 0.000 1.030 290 S CA 1.160 59.027 58.200 -0.555 0.000 1.003 290 S CB -1.668 61.291 63.200 -0.402 0.000 0.813 290 S HN 0.596 nan 8.310 nan 0.000 0.477 291 G N 1.726 110.373 108.800 -0.256 0.000 2.485 291 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.221 291 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.221 291 G C 1.352 176.117 174.900 -0.225 0.000 1.115 291 G CA 0.925 45.925 45.100 -0.167 0.000 0.751 291 G HN 0.560 nan 8.290 nan 0.000 0.567 292 L N 0.210 121.232 121.223 -0.336 0.000 2.395 292 L HA 0.218 4.556 4.340 -0.003 0.000 0.218 292 L C 0.866 177.526 176.870 -0.350 0.000 1.130 292 L CA -0.197 54.456 54.840 -0.311 0.000 0.826 292 L CB -0.170 41.677 42.059 -0.354 0.000 0.941 292 L HN 0.133 nan 8.230 nan 0.000 0.451 293 I N 0.701 121.000 120.570 -0.451 0.000 2.587 293 I HA 0.071 4.240 4.170 -0.003 0.000 0.284 293 I C 1.319 177.269 176.117 -0.280 0.000 1.134 293 I CA 0.690 61.747 61.300 -0.405 0.000 1.410 293 I CB 0.325 38.014 38.000 -0.519 0.000 1.392 293 I HN 0.284 nan 8.210 nan 0.000 0.545 294 G N 3.493 112.058 108.800 -0.390 0.000 2.176 294 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.232 294 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.232 294 G C 0.234 174.815 174.900 -0.531 0.000 0.986 294 G CA 0.133 44.948 45.100 -0.475 0.000 0.643 294 G HN 0.774 nan 8.290 nan 0.000 0.522 295 T N -2.543 111.749 114.554 -0.438 0.000 2.937 295 T HA 0.658 5.006 4.350 -0.003 0.000 0.283 295 T C 1.846 176.423 174.700 -0.206 0.000 1.012 295 T CA 0.588 62.547 62.100 -0.236 0.000 0.997 295 T CB 1.646 70.440 68.868 -0.123 0.000 1.136 295 T HN 1.360 nan 8.240 nan 0.000 0.551 296 V N -1.283 118.623 119.914 -0.012 0.000 2.688 296 V HA -0.031 4.087 4.120 -0.003 0.000 0.256 296 V C 1.955 178.088 176.094 0.064 0.000 1.084 296 V CA 1.622 63.969 62.300 0.079 0.000 1.103 296 V CB -1.297 30.579 31.823 0.087 0.000 0.688 296 V HN 0.763 nan 8.190 nan 0.000 0.480 297 M N 1.122 120.736 119.600 0.023 0.000 2.568 297 M HA 0.289 4.767 4.480 -0.003 0.000 0.226 297 M C 0.763 177.042 176.300 -0.035 0.000 1.148 297 M CA 0.004 55.328 55.300 0.041 0.000 1.007 297 M CB -1.288 31.381 32.600 0.115 0.000 1.651 297 M HN 0.359 nan 8.290 nan 0.000 0.488 298 T N 4.270 118.780 114.554 -0.072 0.000 2.596 298 T HA 0.024 4.372 4.350 -0.003 0.000 0.252 298 T C -2.422 172.271 174.700 -0.011 0.000 1.033 298 T CA -0.232 61.800 62.100 -0.113 0.000 1.215 298 T CB -0.347 68.479 68.868 -0.069 0.000 1.011 298 T HN 0.292 nan 8.240 nan 0.000 0.498 299 P HA 0.547 nan 4.420 nan 0.000 0.287 299 P C -0.571 176.459 177.300 -0.451 0.000 1.279 299 P CA -0.898 62.078 63.100 -0.207 0.000 0.867 299 P CB 1.392 32.988 31.700 -0.173 0.000 1.127 300 N N -0.638 117.741 118.700 -0.534 0.000 2.710 300 N HA 0.275 5.013 4.740 -0.003 0.000 0.257 300 N C -1.460 173.862 175.510 -0.313 0.000 1.327 300 N CA -0.569 52.123 53.050 -0.596 0.000 0.861 300 N CB 0.481 38.341 38.487 -1.044 0.000 1.532 300 N HN 0.159 nan 8.380 nan 0.000 0.499 301 Y N 0.457 120.719 120.300 -0.062 0.000 2.717 301 Y HA -0.001 4.547 4.550 -0.004 0.000 0.330 301 Y C 1.834 177.769 175.900 0.059 0.000 1.217 301 Y CA 0.280 58.390 58.100 0.017 0.000 1.506 301 Y CB 0.289 38.762 38.460 0.022 0.000 1.268 301 Y HN 0.358 nan 8.280 nan 0.000 0.561 302 V N -1.654 118.396 119.914 0.227 0.000 2.908 302 V HA 0.118 4.236 4.120 -0.003 0.000 0.240 302 V C 0.399 176.591 176.094 0.164 0.000 1.117 302 V CA 0.755 63.180 62.300 0.208 0.000 1.133 302 V CB 0.392 32.320 31.823 0.175 0.000 0.857 302 V HN 0.697 nan 8.190 nan 0.000 0.478 303 D N 1.857 122.344 120.400 0.144 0.000 2.485 303 D HA 0.237 4.875 4.640 -0.003 0.000 0.229 303 D C 1.428 177.776 176.300 0.080 0.000 1.101 303 D CA 0.718 54.777 54.000 0.098 0.000 0.906 303 D CB 1.554 42.401 40.800 0.078 0.000 1.019 303 D HN 0.503 nan 8.370 nan 0.000 0.516 304 S N 1.464 117.203 115.700 0.066 0.000 2.484 304 S HA -0.223 4.246 4.470 -0.003 0.000 0.250 304 S C 1.586 176.193 174.600 0.012 0.000 0.995 304 S CA 1.273 59.493 58.200 0.033 0.000 0.967 304 S CB -0.260 62.960 63.200 0.032 0.000 0.752 304 S HN 0.364 nan 8.310 nan 0.000 0.517 305 S N 0.301 116.013 115.700 0.021 0.000 2.556 305 S HA 0.393 4.861 4.470 -0.003 0.000 0.216 305 S C 0.530 175.136 174.600 0.010 0.000 0.970 305 S CA -0.001 58.205 58.200 0.010 0.000 0.912 305 S CB -0.282 62.925 63.200 0.013 0.000 0.790 305 S HN 0.844 nan 8.310 nan 0.000 0.504 306 S N 0.024 115.736 115.700 0.021 0.000 2.752 306 S HA 0.560 5.028 4.470 -0.003 0.000 0.284 306 S C -0.214 174.424 174.600 0.063 0.000 1.189 306 S CA -0.986 57.231 58.200 0.028 0.000 0.835 306 S CB 0.167 63.385 63.200 0.030 0.000 1.192 306 S HN 0.170 nan 8.310 nan 0.000 0.506 307 L N 1.531 122.801 121.223 0.079 0.000 2.653 307 L HA 0.338 4.676 4.340 -0.003 0.000 0.232 307 L C 1.031 178.008 176.870 0.179 0.000 1.169 307 L CA -0.109 54.839 54.840 0.181 0.000 0.951 307 L CB 0.099 42.219 42.059 0.102 0.000 1.181 307 L HN 0.695 nan 8.230 nan 0.000 0.460 308 S N 1.126 116.905 115.700 0.132 0.000 2.533 308 S HA 0.341 4.809 4.470 -0.003 0.000 0.282 308 S C -0.089 174.568 174.600 0.094 0.000 1.304 308 S CA -0.603 57.646 58.200 0.081 0.000 1.063 308 S CB 0.515 63.757 63.200 0.069 0.000 0.881 308 S HN 0.166 nan 8.310 nan 0.000 0.493 309 V N 1.995 121.931 119.914 0.038 0.000 3.001 309 V HA 1.071 5.189 4.120 -0.003 0.000 0.314 309 V C -0.269 175.909 176.094 0.140 0.000 1.099 309 V CA -0.640 61.683 62.300 0.039 0.000 0.989 309 V CB 1.227 33.020 31.823 -0.050 0.000 1.040 309 V HN 1.190 nan 8.190 nan 0.000 0.434 310 A N 3.037 125.929 122.820 0.121 0.000 2.604 310 A HA 0.979 5.297 4.320 -0.003 0.000 0.295 310 A C -3.220 174.365 177.584 0.002 0.000 1.067 310 A CA -1.352 50.702 52.037 0.029 0.000 0.683 310 A CB 1.735 20.767 19.000 0.055 0.000 1.281 310 A HN 0.754 nan 8.150 nan 0.000 0.407 311 P HA 0.149 nan 4.420 nan 0.000 0.289 311 P C -0.426 176.978 177.300 0.173 0.000 1.299 311 P CA -0.404 62.682 63.100 -0.022 0.000 0.766 311 P CB 0.539 32.061 31.700 -0.296 0.000 1.226 312 W N 1.990 123.262 121.300 -0.047 0.000 2.085 312 W HA 0.442 5.101 4.660 -0.003 0.000 0.392 312 W C -1.028 175.417 176.519 -0.124 0.000 0.862 312 W CA -0.083 57.115 57.345 -0.246 0.000 1.542 312 W CB 0.088 29.281 29.460 -0.444 0.000 1.672 312 W HN 0.432 nan 8.180 nan 0.000 0.309 313 c N 3.067 121.487 118.600 -0.299 0.000 3.275 313 c HA 0.645 5.213 4.570 -0.003 0.000 0.345 313 c C -0.873 173.092 174.090 -0.210 0.000 1.257 313 c CA -0.832 55.377 56.329 -0.201 0.000 1.203 313 c CB 1.484 43.971 42.510 -0.038 0.000 1.492 313 c HN 0.642 nan 8.230 nan 0.000 0.484 314 D N -0.665 119.643 120.400 -0.153 0.000 2.732 314 D HA 0.540 5.178 4.640 -0.003 0.000 0.292 314 D C -0.320 175.957 176.300 -0.038 0.000 1.135 314 D CA -0.624 53.318 54.000 -0.097 0.000 1.071 314 D CB 0.861 41.580 40.800 -0.136 0.000 1.457 314 D HN 0.635 nan 8.370 nan 0.000 0.547 315 c N 0.357 118.947 118.600 -0.015 0.000 2.668 315 c HA 0.467 5.035 4.570 -0.003 0.000 0.301 315 c C 0.248 174.332 174.090 -0.009 0.000 1.351 315 c CA -0.305 56.027 56.329 0.004 0.000 1.757 315 c CB -1.725 40.807 42.510 0.037 0.000 2.179 315 c HN 0.432 nan 8.230 nan 0.000 0.586 316 S N 2.705 118.390 115.700 -0.025 0.000 2.560 316 S HA 0.090 4.558 4.470 -0.003 0.000 0.284 316 S C 0.537 175.125 174.600 -0.019 0.000 1.327 316 S CA 0.256 58.442 58.200 -0.023 0.000 1.055 316 S CB 0.095 63.275 63.200 -0.033 0.000 0.868 316 S HN 0.745 nan 8.310 nan 0.000 0.506 317 N N 1.173 119.865 118.700 -0.014 0.000 2.727 317 N HA -0.141 4.597 4.740 -0.003 0.000 0.251 317 N C -0.034 175.468 175.510 -0.013 0.000 1.040 317 N CA 0.680 53.722 53.050 -0.013 0.000 0.712 317 N CB -1.519 36.959 38.487 -0.014 0.000 0.912 317 N HN 0.522 nan 8.380 nan 0.000 0.545 318 S N -1.028 114.667 115.700 -0.009 0.000 2.548 318 S HA 0.252 4.721 4.470 -0.003 0.000 0.215 318 S C 1.718 176.313 174.600 -0.008 0.000 0.976 318 S CA 0.413 58.607 58.200 -0.009 0.000 0.908 318 S CB 0.550 63.749 63.200 -0.001 0.000 0.781 318 S HN 0.948 nan 8.310 nan 0.000 0.519 319 G N 3.300 112.096 108.800 -0.006 0.000 2.634 319 G HA2 -0.392 3.566 3.960 -0.003 0.000 0.309 319 G HA3 -0.392 3.566 3.960 -0.003 0.000 0.309 319 G C 0.516 175.415 174.900 -0.002 0.000 1.265 319 G CA 0.603 45.700 45.100 -0.005 0.000 0.998 319 G HN 0.453 nan 8.290 nan 0.000 0.551 320 N N 1.899 120.598 118.700 -0.003 0.000 2.550 320 N HA 0.014 4.752 4.740 -0.003 0.000 0.186 320 N C 1.051 176.561 175.510 0.001 0.000 1.110 320 N CA 1.288 54.338 53.050 -0.000 0.000 0.912 320 N CB -0.048 38.438 38.487 -0.002 0.000 0.968 320 N HN 0.544 nan 8.380 nan 0.000 0.448 321 D N 0.280 120.679 120.400 -0.002 0.000 2.342 321 D HA 0.011 4.649 4.640 -0.003 0.000 0.221 321 D C 1.778 178.084 176.300 0.011 0.000 1.101 321 D CA -0.234 53.766 54.000 -0.001 0.000 0.837 321 D CB 0.321 41.112 40.800 -0.015 0.000 0.938 321 D HN 0.099 nan 8.370 nan 0.000 0.508 322 L N 1.544 122.775 121.223 0.014 0.000 2.043 322 L HA -0.186 4.152 4.340 -0.003 0.000 0.212 322 L C 2.113 179.009 176.870 0.043 0.000 1.075 322 L CA 1.873 56.728 54.840 0.025 0.000 0.752 322 L CB -0.314 41.757 42.059 0.020 0.000 0.891 322 L HN -0.038 nan 8.230 nan 0.000 0.432 323 E N -1.105 119.119 120.200 0.040 0.000 2.072 323 E HA -0.226 4.122 4.350 -0.003 0.000 0.191 323 E C 1.729 178.373 176.600 0.074 0.000 0.985 323 E CA 1.272 57.704 56.400 0.053 0.000 0.801 323 E CB -0.016 29.709 29.700 0.042 0.000 0.750 323 E HN 0.522 nan 8.360 nan 0.000 0.452 324 D N 0.231 120.668 120.400 0.062 0.000 2.097 324 D HA -0.177 4.461 4.640 -0.003 0.000 0.195 324 D C 2.001 178.373 176.300 0.120 0.000 0.989 324 D CA 1.009 55.054 54.000 0.075 0.000 0.827 324 D CB -0.721 40.097 40.800 0.030 0.000 0.966 324 D HN 0.255 nan 8.370 nan 0.000 0.456 325 c N 0.484 119.138 118.600 0.090 0.000 2.413 325 c HA -0.131 4.437 4.570 -0.003 0.000 0.277 325 c C 2.878 177.097 174.090 0.215 0.000 1.228 325 c CA 0.552 56.955 56.329 0.123 0.000 1.731 325 c CB -1.229 41.318 42.510 0.061 0.000 2.042 325 c HN 0.300 nan 8.230 nan 0.000 0.468 326 L N 0.474 121.793 121.223 0.160 0.000 2.046 326 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 326 L C 2.691 179.690 176.870 0.214 0.000 1.077 326 L CA 1.977 56.916 54.840 0.164 0.000 0.747 326 L CB -0.744 41.380 42.059 0.107 0.000 0.896 326 L HN 0.404 nan 8.230 nan 0.000 0.432 327 K N 0.014 120.543 120.400 0.214 0.000 2.044 327 K HA -0.272 4.046 4.320 -0.003 0.000 0.210 327 K C 2.119 178.949 176.600 0.383 0.000 1.049 327 K CA 1.897 58.334 56.287 0.251 0.000 0.927 327 K CB -0.274 32.349 32.500 0.205 0.000 0.713 327 K HN 0.108 nan 8.250 nan 0.000 0.443 328 F N 0.899 121.015 119.950 0.277 0.000 2.075 328 F HA -0.210 4.315 4.527 -0.003 0.000 0.297 328 F C 1.876 178.027 175.800 0.585 0.000 1.113 328 F CA 1.309 59.569 58.000 0.433 0.000 1.218 328 F CB -0.406 38.751 39.000 0.262 0.000 0.984 328 F HN 0.064 nan 8.300 nan 0.000 0.472 329 L N 1.115 122.648 121.223 0.517 0.000 2.046 329 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 329 L C 1.879 178.945 176.870 0.325 0.000 1.077 329 L CA 1.820 56.885 54.840 0.375 0.000 0.747 329 L CB -1.177 41.040 42.059 0.263 0.000 0.896 329 L HN 0.118 nan 8.230 nan 0.000 0.432 330 N N -1.217 117.643 118.700 0.265 0.000 2.457 330 N HA -0.152 4.586 4.740 -0.003 0.000 0.180 330 N C 1.690 177.286 175.510 0.143 0.000 1.050 330 N CA 0.797 53.953 53.050 0.177 0.000 0.906 330 N CB -0.329 38.236 38.487 0.129 0.000 0.968 330 N HN 0.382 nan 8.380 nan 0.000 0.445 331 F N 0.307 120.271 119.950 0.024 0.000 2.269 331 F HA -0.055 4.470 4.527 -0.003 0.000 0.301 331 F C 1.512 177.147 175.800 -0.275 0.000 1.082 331 F CA 1.118 58.984 58.000 -0.222 0.000 1.360 331 F CB -0.058 38.678 39.000 -0.440 0.000 1.041 331 F HN -0.111 nan 8.300 nan 0.000 0.512 332 F N 0.172 120.150 119.950 0.046 0.000 2.147 332 F HA -0.019 4.506 4.527 -0.003 0.000 0.291 332 F C 2.334 178.107 175.800 -0.045 0.000 1.093 332 F CA 1.063 59.095 58.000 0.053 0.000 1.263 332 F CB -0.628 38.423 39.000 0.084 0.000 1.036 332 F HN -0.334 nan 8.300 nan 0.000 0.481 333 K N -0.785 119.729 120.400 0.190 0.000 2.057 333 K HA -0.144 4.174 4.320 -0.003 0.000 0.206 333 K C 0.095 176.699 176.600 0.006 0.000 1.050 333 K CA 1.335 57.676 56.287 0.090 0.000 0.935 333 K CB -0.120 32.434 32.500 0.090 0.000 0.715 333 K HN 0.020 nan 8.250 nan 0.000 0.439 334 D N 0.795 121.175 120.400 -0.034 0.000 2.517 334 D HA 0.082 4.720 4.640 -0.003 0.000 0.301 334 D C -1.438 174.757 176.300 -0.175 0.000 1.202 334 D CA -0.201 53.753 54.000 -0.076 0.000 0.910 334 D CB -0.124 40.654 40.800 -0.037 0.000 1.021 334 D HN -0.065 nan 8.370 nan 0.000 0.499 335 N N 1.120 119.675 118.700 -0.241 0.000 2.626 335 N HA 0.114 4.852 4.740 -0.003 0.000 0.249 335 N C 0.659 175.984 175.510 -0.308 0.000 1.021 335 N CA -0.216 52.596 53.050 -0.396 0.000 0.886 335 N CB 1.243 39.370 38.487 -0.599 0.000 1.149 335 N HN -0.023 nan 8.380 nan 0.000 0.517 336 T N 0.608 115.014 114.554 -0.247 0.000 2.833 336 T HA -0.130 4.218 4.350 -0.003 0.000 0.269 336 T C 2.006 176.592 174.700 -0.190 0.000 1.054 336 T CA 0.901 62.892 62.100 -0.181 0.000 1.135 336 T CB -0.195 68.597 68.868 -0.128 0.000 0.869 336 T HN 0.701 nan 8.240 nan 0.000 0.466 337 c N 1.296 119.758 118.600 -0.230 0.000 2.436 337 c HA 0.001 4.569 4.570 -0.003 0.000 0.277 337 c C 2.540 176.487 174.090 -0.239 0.000 1.241 337 c CA 0.590 56.812 56.329 -0.178 0.000 1.721 337 c CB -1.416 40.970 42.510 -0.207 0.000 2.043 337 c HN 0.483 nan 8.230 nan 0.000 0.472 338 L N 1.919 122.937 121.223 -0.340 0.000 2.012 338 L HA -0.133 4.205 4.340 -0.003 0.000 0.210 338 L C 2.636 179.287 176.870 -0.365 0.000 1.073 338 L CA 2.436 57.055 54.840 -0.369 0.000 0.748 338 L CB -1.118 40.700 42.059 -0.402 0.000 0.891 338 L HN 0.436 nan 8.230 nan 0.000 0.431 339 K N -0.741 119.482 120.400 -0.294 0.000 2.063 339 K HA -0.215 4.103 4.320 -0.003 0.000 0.208 339 K C 1.896 178.338 176.600 -0.263 0.000 1.048 339 K CA 1.717 57.865 56.287 -0.231 0.000 0.928 339 K CB -0.152 32.250 32.500 -0.163 0.000 0.713 339 K HN 0.400 nan 8.250 nan 0.000 0.442 340 N N 0.768 119.290 118.700 -0.296 0.000 2.142 340 N HA -0.109 4.629 4.740 -0.003 0.000 0.186 340 N C 1.632 176.696 175.510 -0.744 0.000 1.023 340 N CA 1.372 54.193 53.050 -0.382 0.000 0.852 340 N CB -0.392 37.944 38.487 -0.252 0.000 0.998 340 N HN 0.297 nan 8.380 nan 0.000 0.424 341 A N 0.828 123.129 122.820 -0.866 0.000 1.902 341 A HA -0.055 4.263 4.320 -0.003 0.000 0.217 341 A C 2.281 179.512 177.584 -0.589 0.000 1.181 341 A CA 0.940 52.393 52.037 -0.974 0.000 0.623 341 A CB -0.619 18.058 19.000 -0.538 0.000 0.818 341 A HN 0.229 nan 8.150 nan 0.000 0.443 342 I N -0.906 119.364 120.570 -0.500 0.000 2.202 342 I HA -0.285 3.883 4.170 -0.003 0.000 0.242 342 I C 2.783 178.818 176.117 -0.137 0.000 1.091 342 I CA 1.424 62.501 61.300 -0.373 0.000 1.368 342 I CB -0.474 37.367 38.000 -0.265 0.000 1.058 342 I HN 0.403 nan 8.210 nan 0.000 0.410 343 Q N 0.638 120.338 119.800 -0.167 0.000 2.096 343 Q HA -0.241 4.098 4.340 -0.003 0.000 0.204 343 Q C 2.449 178.392 176.000 -0.095 0.000 0.982 343 Q CA 2.026 57.768 55.803 -0.102 0.000 0.850 343 Q CB -0.292 28.374 28.738 -0.119 0.000 0.901 343 Q HN 0.601 nan 8.270 nan 0.000 0.422 344 A N 0.228 122.934 122.820 -0.189 0.000 1.902 344 A HA -0.209 4.109 4.320 -0.003 0.000 0.217 344 A C 1.845 179.419 177.584 -0.017 0.000 1.181 344 A CA 1.292 53.258 52.037 -0.117 0.000 0.623 344 A CB -0.823 18.052 19.000 -0.210 0.000 0.818 344 A HN 0.507 nan 8.150 nan 0.000 0.443 345 F N 1.109 120.992 119.950 -0.111 0.000 2.134 345 F HA -0.000 4.524 4.527 -0.004 0.000 0.299 345 F C 2.257 178.082 175.800 0.040 0.000 1.097 345 F CA 1.594 59.592 58.000 -0.003 0.000 1.264 345 F CB -0.586 38.419 39.000 0.007 0.000 1.001 345 F HN 0.197 nan 8.300 nan 0.000 0.479 346 G N -0.163 108.714 108.800 0.128 0.000 2.471 346 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.219 346 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.219 346 G C 1.371 176.237 174.900 -0.058 0.000 1.125 346 G CA 0.926 46.063 45.100 0.062 0.000 0.775 346 G HN 0.337 nan 8.290 nan 0.000 0.548 347 N N 0.532 119.189 118.700 -0.073 0.000 2.207 347 N HA 0.137 4.875 4.740 -0.003 0.000 0.182 347 N C 1.553 177.000 175.510 -0.105 0.000 1.020 347 N CA 1.386 54.394 53.050 -0.069 0.000 0.858 347 N CB -0.056 38.404 38.487 -0.046 0.000 0.991 347 N HN 0.423 nan 8.380 nan 0.000 0.427 348 G N -0.025 108.677 108.800 -0.163 0.000 2.245 348 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.116 348 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.116 348 G C 0.025 174.855 174.900 -0.116 0.000 1.054 348 G CA 0.172 45.160 45.100 -0.187 0.000 0.728 348 G HN 0.501 nan 8.290 nan 0.000 0.483 349 S N 0.000 115.651 115.700 -0.082 0.000 2.498 349 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 349 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 349 S CB 0.000 63.232 63.200 0.053 0.000 0.593 349 S HN 0.000 nan 8.310 nan 0.000 0.517