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 2bhv_1_B DATA FIRST_RESID 165 DATA SEQUENCE ENKLLRTITA DKMIPAFLIT PISSQIAGKV IAQVESDIFA HMGKAVLIPK DATA SEQUENCE GSKVIGYYSN NNKMGEYRLD IVWSRIITPH GINIMLTNAK GXXXXXXNGL DATA SEQUENCE VGELIERNFQ RYGVPLLLST LTNGLLIGIT SALXXXXXXX XXXXXXXDYL DATA SEQUENCE LMQLMRQSGM GINQVVNQIL RDKSKIAPIV VIREGSRVFI SPNTDIFFPI DATA SEQUENCE PRENEVIAEF LK 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 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E C 0.000 176.614 176.600 0.023 0.000 1.382 165 E CA 0.000 56.417 56.400 0.028 0.000 0.976 165 E CB 0.000 29.730 29.700 0.050 0.000 0.812 166 N N 0.348 119.061 118.700 0.021 0.000 2.356 166 N HA 0.459 5.200 4.740 0.000 0.000 0.252 166 N C 1.477 177.008 175.510 0.036 0.000 1.241 166 N CA 0.892 53.950 53.050 0.013 0.000 0.861 166 N CB 0.381 38.881 38.487 0.022 0.000 1.075 166 N HN 1.429 nan 8.380 nan 0.000 0.461 167 K N 1.007 121.397 120.400 -0.016 0.000 2.155 167 K HA 0.096 4.416 4.320 0.000 0.000 0.203 167 K C 2.054 178.745 176.600 0.151 0.000 1.052 167 K CA 1.286 57.550 56.287 -0.038 0.000 0.948 167 K CB -0.559 31.783 32.500 -0.262 0.000 0.728 167 K HN 0.665 nan 8.250 nan 0.000 0.448 168 L N 0.367 121.657 121.223 0.112 0.000 2.450 168 L HA -0.026 4.315 4.340 0.000 0.000 0.224 168 L C 2.394 179.368 176.870 0.174 0.000 1.149 168 L CA 0.464 55.399 54.840 0.158 0.000 0.816 168 L CB -0.326 41.831 42.059 0.164 0.000 0.932 168 L HN 0.293 nan 8.230 nan 0.000 0.449 169 L N -0.549 120.766 121.223 0.153 0.000 2.362 169 L HA -0.118 4.222 4.340 0.000 0.000 0.219 169 L C 1.284 178.225 176.870 0.118 0.000 1.134 169 L CA 1.081 55.993 54.840 0.120 0.000 0.807 169 L CB -0.040 42.081 42.059 0.103 0.000 0.927 169 L HN 0.221 nan 8.230 nan 0.000 0.447 170 R N -1.139 119.472 120.500 0.185 0.000 2.648 170 R HA 0.245 4.585 4.340 0.000 0.000 0.341 170 R C -0.914 175.468 176.300 0.137 0.000 1.154 170 R CA -0.061 56.091 56.100 0.087 0.000 1.228 170 R CB 1.025 31.329 30.300 0.008 0.000 1.311 170 R HN -0.055 nan 8.270 nan 0.000 0.659 171 T N 0.813 115.465 114.554 0.165 0.000 2.893 171 T HA 0.509 4.859 4.350 0.000 0.000 0.293 171 T C -0.170 174.588 174.700 0.097 0.000 1.027 171 T CA -0.452 61.768 62.100 0.200 0.000 0.988 171 T CB 2.199 71.201 68.868 0.223 0.000 1.043 171 T HN 0.082 nan 8.240 nan 0.000 0.461 172 I N 2.528 123.153 120.570 0.092 0.000 2.339 172 I HA 0.260 4.430 4.170 0.000 0.000 0.290 172 I C 0.657 176.816 176.117 0.070 0.000 0.994 172 I CA -0.651 60.682 61.300 0.054 0.000 1.191 172 I CB 1.527 39.544 38.000 0.028 0.000 1.343 172 I HN 0.538 nan 8.210 nan 0.000 0.458 173 T N 5.405 119.993 114.554 0.056 0.000 2.930 173 T HA 0.218 4.568 4.350 0.000 0.000 0.306 173 T C 0.608 175.325 174.700 0.028 0.000 1.045 173 T CA -0.455 61.648 62.100 0.005 0.000 1.134 173 T CB 0.816 69.677 68.868 -0.011 0.000 0.961 173 T HN 0.716 nan 8.240 nan 0.000 0.545 174 A N 3.198 126.029 122.820 0.018 0.000 2.587 174 A HA 0.150 4.470 4.320 0.000 0.000 0.235 174 A C 0.973 178.573 177.584 0.028 0.000 1.044 174 A CA -0.107 51.951 52.037 0.035 0.000 0.754 174 A CB -0.324 18.692 19.000 0.027 0.000 0.968 174 A HN 0.999 nan 8.150 nan 0.000 0.509 175 D N -0.506 119.916 120.400 0.037 0.000 2.911 175 D HA -0.131 4.509 4.640 0.000 0.000 0.227 175 D C 0.112 176.413 176.300 0.002 0.000 1.164 175 D CA 1.351 55.363 54.000 0.019 0.000 0.782 175 D CB -0.793 40.011 40.800 0.007 0.000 1.094 175 D HN 0.635 nan 8.370 nan 0.000 0.425 176 K N 0.276 120.687 120.400 0.019 0.000 2.414 176 K HA 0.104 4.425 4.320 0.000 0.000 0.272 176 K C 0.747 177.345 176.600 -0.003 0.000 0.993 176 K CA 0.237 56.532 56.287 0.012 0.000 0.964 176 K CB 0.452 32.970 32.500 0.031 0.000 0.925 176 K HN 0.110 nan 8.250 nan 0.000 0.487 177 M N 5.803 125.382 119.600 -0.035 0.000 2.055 177 M HA 0.281 4.761 4.480 0.000 0.000 0.346 177 M C -0.106 176.265 176.300 0.119 0.000 1.074 177 M CA -0.470 54.807 55.300 -0.038 0.000 1.009 177 M CB 0.169 32.539 32.600 -0.383 0.000 1.423 177 M HN 0.279 nan 8.290 nan 0.000 0.410 178 I N 7.014 127.661 120.570 0.129 0.000 2.294 178 I HA 0.165 4.335 4.170 0.000 0.000 0.295 178 I C -1.755 174.436 176.117 0.125 0.000 1.098 178 I CA -1.520 59.827 61.300 0.077 0.000 1.277 178 I CB 0.494 38.479 38.000 -0.025 0.000 1.434 178 I HN 0.246 nan 8.210 nan 0.000 0.498 179 P HA 0.278 nan 4.420 nan 0.000 0.276 179 P C -0.805 176.447 177.300 -0.080 0.000 1.235 179 P CA -0.055 63.059 63.100 0.023 0.000 0.772 179 P CB 1.524 33.267 31.700 0.073 0.000 0.871 180 A N 3.652 126.381 122.820 -0.150 0.000 2.587 180 A HA 0.813 5.134 4.320 0.000 0.000 0.293 180 A C -1.185 176.349 177.584 -0.082 0.000 1.087 180 A CA -0.684 51.247 52.037 -0.176 0.000 0.692 180 A CB 1.177 19.995 19.000 -0.303 0.000 1.291 180 A HN 0.500 nan 8.150 nan 0.000 0.407 181 F N -0.286 119.597 119.950 -0.112 0.000 2.522 181 F HA 0.803 5.330 4.527 0.000 0.000 0.324 181 F C -0.883 174.891 175.800 -0.043 0.000 1.077 181 F CA -1.303 56.649 58.000 -0.080 0.000 0.944 181 F CB 1.083 40.041 39.000 -0.070 0.000 1.175 181 F HN 0.397 nan 8.300 nan 0.000 0.468 182 L N 4.043 125.349 121.223 0.137 0.000 2.319 182 L HA 0.304 4.644 4.340 0.000 0.000 0.280 182 L C 0.732 177.685 176.870 0.139 0.000 1.099 182 L CA -0.265 54.623 54.840 0.079 0.000 0.828 182 L CB 1.325 43.437 42.059 0.088 0.000 1.150 182 L HN 0.868 nan 8.230 nan 0.000 0.442 183 I N 0.879 121.482 120.570 0.055 0.000 2.852 183 I HA -0.006 4.164 4.170 0.000 0.000 0.264 183 I C 0.668 176.831 176.117 0.077 0.000 1.179 183 I CA 0.741 62.098 61.300 0.094 0.000 1.480 183 I CB 0.259 38.280 38.000 0.034 0.000 1.111 183 I HN 0.581 nan 8.210 nan 0.000 0.441 184 T N 2.959 117.551 114.554 0.063 0.000 2.856 184 T HA 0.369 4.719 4.350 0.000 0.000 0.283 184 T C -2.434 172.290 174.700 0.039 0.000 1.008 184 T CA -1.228 60.907 62.100 0.058 0.000 0.997 184 T CB 2.182 71.090 68.868 0.067 0.000 0.992 184 T HN -0.099 nan 8.240 nan 0.000 0.454 185 P HA 0.428 nan 4.420 nan 0.000 0.276 185 P C -0.886 176.363 177.300 -0.085 0.000 1.252 185 P CA -0.517 62.576 63.100 -0.010 0.000 0.802 185 P CB 0.875 32.581 31.700 0.009 0.000 1.035 186 I N 0.893 121.348 120.570 -0.191 0.000 2.390 186 I HA 0.151 4.321 4.170 0.000 0.000 0.283 186 I C 0.743 176.744 176.117 -0.192 0.000 1.016 186 I CA -0.514 60.504 61.300 -0.469 0.000 1.151 186 I CB 1.219 38.833 38.000 -0.643 0.000 1.293 186 I HN 0.296 nan 8.210 nan 0.000 0.458 187 S N 2.967 118.655 115.700 -0.020 0.000 2.586 187 S HA 0.195 4.665 4.470 0.000 0.000 0.274 187 S C 1.068 175.755 174.600 0.145 0.000 1.281 187 S CA -0.328 57.919 58.200 0.078 0.000 1.035 187 S CB 1.740 65.005 63.200 0.108 0.000 0.962 187 S HN 0.705 nan 8.310 nan 0.000 0.512 188 S N 2.120 117.902 115.700 0.138 0.000 2.496 188 S HA -0.067 4.403 4.470 0.000 0.000 0.224 188 S C 1.210 175.886 174.600 0.127 0.000 0.996 188 S CA 0.224 58.531 58.200 0.179 0.000 0.927 188 S CB -0.458 62.902 63.200 0.267 0.000 0.774 188 S HN 0.800 nan 8.310 nan 0.000 0.524 189 Q N 1.500 121.363 119.800 0.104 0.000 1.909 189 Q HA 0.348 4.688 4.340 0.000 0.000 0.209 189 Q C 0.400 176.444 176.000 0.073 0.000 0.974 189 Q CA 0.400 56.247 55.803 0.072 0.000 0.851 189 Q CB -0.644 28.127 28.738 0.054 0.000 0.904 189 Q HN 0.468 nan 8.270 nan 0.000 0.445 190 I N 1.960 122.578 120.570 0.081 0.000 2.996 190 I HA -0.153 4.017 4.170 0.000 0.000 0.310 190 I C -0.180 175.978 176.117 0.070 0.000 1.225 190 I CA -0.144 61.194 61.300 0.064 0.000 1.442 190 I CB 0.056 38.109 38.000 0.089 0.000 1.334 190 I HN 0.255 nan 8.210 nan 0.000 0.550 191 A N 5.529 128.311 122.820 -0.063 0.000 2.301 191 A HA 0.795 5.116 4.320 0.000 0.000 0.298 191 A C 0.421 177.723 177.584 -0.470 0.000 1.185 191 A CA 0.387 52.269 52.037 -0.258 0.000 0.830 191 A CB 0.793 19.690 19.000 -0.172 0.000 1.112 191 A HN 0.920 nan 8.150 nan 0.000 0.508 192 G N 0.984 109.115 108.800 -1.114 0.000 2.694 192 G HA2 0.495 4.456 3.960 0.000 0.000 0.246 192 G HA3 0.495 4.456 3.960 0.000 0.000 0.246 192 G C -1.024 173.507 174.900 -0.614 0.000 1.205 192 G CA -0.477 44.207 45.100 -0.694 0.000 0.891 192 G HN 0.786 nan 8.290 nan 0.000 0.515 193 K N -0.509 119.803 120.400 -0.146 0.000 2.164 193 K HA 0.703 5.024 4.320 0.000 0.000 0.258 193 K C -1.512 175.176 176.600 0.146 0.000 0.951 193 K CA -0.639 55.621 56.287 -0.045 0.000 0.844 193 K CB 2.180 34.654 32.500 -0.044 0.000 1.099 193 K HN 0.460 nan 8.250 nan 0.000 0.435 194 V N 5.770 125.709 119.914 0.043 0.000 2.789 194 V HA 0.551 4.671 4.120 0.000 0.000 0.311 194 V C -1.284 174.858 176.094 0.080 0.000 1.073 194 V CA -0.782 61.569 62.300 0.085 0.000 0.921 194 V CB 1.654 33.508 31.823 0.051 0.000 1.009 194 V HN 0.736 nan 8.190 nan 0.000 0.426 195 I N 5.939 126.570 120.570 0.101 0.000 2.406 195 I HA 0.797 4.967 4.170 0.000 0.000 0.290 195 I C 0.188 176.339 176.117 0.057 0.000 0.999 195 I CA -0.415 60.938 61.300 0.089 0.000 1.124 195 I CB 1.812 39.825 38.000 0.022 0.000 1.289 195 I HN 0.751 nan 8.210 nan 0.000 0.441 196 A N 5.518 128.339 122.820 0.003 0.000 2.350 196 A HA 0.736 5.056 4.320 0.000 0.000 0.318 196 A C -0.952 176.411 177.584 -0.369 0.000 1.132 196 A CA -0.574 51.337 52.037 -0.210 0.000 0.811 196 A CB 1.846 20.673 19.000 -0.288 0.000 1.313 196 A HN 0.701 nan 8.150 nan 0.000 0.454 197 Q N 0.931 120.342 119.800 -0.647 0.000 2.330 197 Q HA 0.543 4.883 4.340 0.000 0.000 0.269 197 Q C -1.428 174.252 176.000 -0.533 0.000 1.022 197 Q CA -0.610 54.804 55.803 -0.648 0.000 0.796 197 Q CB 1.764 29.961 28.738 -0.901 0.000 1.271 197 Q HN 0.594 nan 8.270 nan 0.000 0.450 198 V N 4.147 123.877 119.914 -0.307 0.000 2.655 198 V HA -0.033 4.087 4.120 0.000 0.000 0.300 198 V C 0.850 176.881 176.094 -0.106 0.000 1.044 198 V CA 0.618 62.798 62.300 -0.200 0.000 1.095 198 V CB 1.090 32.812 31.823 -0.168 0.000 0.952 198 V HN 0.931 nan 8.190 nan 0.000 0.485 199 E N 1.857 122.034 120.200 -0.039 0.000 2.447 199 E HA 0.095 4.446 4.350 0.000 0.000 0.195 199 E C 0.358 176.969 176.600 0.017 0.000 1.028 199 E CA 0.509 56.938 56.400 0.047 0.000 0.876 199 E CB 0.539 30.292 29.700 0.089 0.000 0.885 199 E HN 0.859 nan 8.360 nan 0.000 0.500 200 S N -0.059 115.628 115.700 -0.022 0.000 2.567 200 S HA 0.212 4.682 4.470 0.000 0.000 0.270 200 S C -1.226 173.313 174.600 -0.101 0.000 1.152 200 S CA -1.206 56.974 58.200 -0.034 0.000 0.835 200 S CB 1.548 64.753 63.200 0.009 0.000 1.115 200 S HN -0.174 nan 8.310 nan 0.000 0.459 201 D N 1.293 121.598 120.400 -0.158 0.000 2.488 201 D HA 0.244 4.884 4.640 0.000 0.000 0.238 201 D C -0.200 175.865 176.300 -0.392 0.000 1.138 201 D CA 0.387 54.175 54.000 -0.354 0.000 0.873 201 D CB 0.296 40.762 40.800 -0.557 0.000 1.183 201 D HN 0.442 nan 8.370 nan 0.000 0.458 202 I N 3.273 123.589 120.570 -0.424 0.000 2.330 202 I HA 0.236 4.407 4.170 0.000 0.000 0.289 202 I C 0.150 176.018 176.117 -0.415 0.000 1.001 202 I CA -0.598 60.518 61.300 -0.307 0.000 1.193 202 I CB -0.104 37.770 38.000 -0.210 0.000 1.345 202 I HN 0.071 nan 8.210 nan 0.000 0.461 203 F N 3.629 123.514 119.950 -0.108 0.000 2.370 203 F HA 0.597 5.124 4.527 0.000 0.000 0.324 203 F C 1.102 176.833 175.800 -0.114 0.000 1.116 203 F CA -0.404 57.530 58.000 -0.110 0.000 1.123 203 F CB 0.979 39.930 39.000 -0.081 0.000 1.238 203 F HN 0.526 nan 8.300 nan 0.000 0.536 204 A N 0.867 123.741 122.820 0.090 0.000 2.407 204 A HA 0.114 4.434 4.320 0.000 0.000 0.248 204 A C 1.200 178.843 177.584 0.098 0.000 1.082 204 A CA -0.188 51.876 52.037 0.045 0.000 0.785 204 A CB -0.198 18.818 19.000 0.025 0.000 1.020 204 A HN 1.000 nan 8.150 nan 0.000 0.489 205 H N 1.298 120.385 119.070 0.028 0.000 2.431 205 H HA -0.082 4.475 4.556 0.000 0.000 0.297 205 H C 0.590 175.929 175.328 0.018 0.000 1.115 205 H CA 2.367 58.431 56.048 0.026 0.000 1.277 205 H CB 0.012 29.791 29.762 0.029 0.000 1.372 205 H HN 0.574 nan 8.280 nan 0.000 0.516 206 M N -0.441 119.147 119.600 -0.020 0.000 2.457 206 M HA 0.416 4.896 4.480 0.000 0.000 0.300 206 M C 0.012 176.303 176.300 -0.016 0.000 1.141 206 M CA 0.283 55.542 55.300 -0.069 0.000 0.901 206 M CB 2.019 34.632 32.600 0.022 0.000 1.687 206 M HN 0.542 nan 8.290 nan 0.000 0.449 207 G N 3.525 112.300 108.800 -0.043 0.000 2.584 207 G HA2 -0.220 3.740 3.960 0.000 0.000 0.229 207 G HA3 -0.220 3.740 3.960 0.000 0.000 0.229 207 G C -0.505 174.376 174.900 -0.031 0.000 1.320 207 G CA 0.063 45.149 45.100 -0.024 0.000 0.891 207 G HN 0.816 nan 8.290 nan 0.000 0.573 208 K N 0.241 120.649 120.400 0.013 0.000 2.501 208 K HA 0.582 4.902 4.320 0.000 0.000 0.204 208 K C 0.806 177.530 176.600 0.207 0.000 1.067 208 K CA 0.432 56.748 56.287 0.049 0.000 1.060 208 K CB 1.109 33.601 32.500 -0.012 0.000 0.873 208 K HN 1.003 nan 8.250 nan 0.000 0.540 209 A N 1.273 124.173 122.820 0.134 0.000 2.524 209 A HA 0.168 4.488 4.320 0.000 0.000 0.250 209 A C 0.224 177.836 177.584 0.047 0.000 1.078 209 A CA -0.050 52.031 52.037 0.072 0.000 0.761 209 A CB 0.223 19.227 19.000 0.006 0.000 1.012 209 A HN 0.046 nan 8.150 nan 0.000 0.500 210 V N 5.803 125.659 119.914 -0.097 0.000 2.356 210 V HA 0.048 4.168 4.120 0.000 0.000 0.258 210 V C 1.219 177.125 176.094 -0.314 0.000 1.065 210 V CA 0.174 62.257 62.300 -0.361 0.000 0.935 210 V CB 0.191 31.754 31.823 -0.433 0.000 1.061 210 V HN 0.899 nan 8.190 nan 0.000 0.484 211 L N 5.031 126.025 121.223 -0.383 0.000 2.095 211 L HA 0.217 4.558 4.340 0.000 0.000 0.204 211 L C 0.602 177.199 176.870 -0.455 0.000 1.080 211 L CA 1.248 55.784 54.840 -0.506 0.000 0.759 211 L CB 0.082 41.623 42.059 -0.863 0.000 0.914 211 L HN 0.441 nan 8.230 nan 0.000 0.439 212 I N 0.788 121.116 120.570 -0.403 0.000 2.405 212 I HA 0.276 4.446 4.170 0.000 0.000 0.280 212 I C -2.429 173.531 176.117 -0.261 0.000 1.027 212 I CA -2.049 59.094 61.300 -0.262 0.000 1.161 212 I CB 1.437 39.317 38.000 -0.199 0.000 1.300 212 I HN -0.240 nan 8.210 nan 0.000 0.463 213 P HA 0.027 nan 4.420 nan 0.000 0.271 213 P C -0.354 176.841 177.300 -0.175 0.000 1.216 213 P CA -0.452 62.513 63.100 -0.224 0.000 0.771 213 P CB 0.569 32.145 31.700 -0.207 0.000 0.864 214 K N 2.325 122.627 120.400 -0.162 0.000 2.550 214 K HA 0.076 4.397 4.320 0.000 0.000 0.280 214 K C 1.148 177.697 176.600 -0.086 0.000 0.987 214 K CA 1.321 57.544 56.287 -0.106 0.000 1.048 214 K CB -0.746 31.708 32.500 -0.077 0.000 0.879 214 K HN 0.804 nan 8.250 nan 0.000 0.491 215 G N 2.129 110.887 108.800 -0.071 0.000 2.175 215 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 215 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 215 G C -0.142 174.710 174.900 -0.081 0.000 0.982 215 G CA 0.213 45.280 45.100 -0.056 0.000 0.641 215 G HN 0.652 nan 8.290 nan 0.000 0.527 216 S N 0.815 116.454 115.700 -0.102 0.000 2.560 216 S HA 0.477 4.947 4.470 0.000 0.000 0.284 216 S C 0.414 174.941 174.600 -0.123 0.000 1.327 216 S CA 0.120 58.262 58.200 -0.096 0.000 1.055 216 S CB 1.288 64.430 63.200 -0.097 0.000 0.868 216 S HN 0.365 nan 8.310 nan 0.000 0.506 217 K N 1.974 122.319 120.400 -0.091 0.000 2.205 217 K HA 0.455 4.775 4.320 0.000 0.000 0.279 217 K C -0.870 175.679 176.600 -0.085 0.000 1.027 217 K CA -0.402 55.825 56.287 -0.101 0.000 0.932 217 K CB 0.875 33.342 32.500 -0.055 0.000 1.032 217 K HN 0.358 nan 8.250 nan 0.000 0.466 218 V N 4.855 124.697 119.914 -0.119 0.000 2.398 218 V HA 0.468 4.588 4.120 0.000 0.000 0.286 218 V C 0.112 176.273 176.094 0.112 0.000 1.026 218 V CA -0.838 61.419 62.300 -0.071 0.000 0.868 218 V CB 1.096 32.717 31.823 -0.337 0.000 0.982 218 V HN 0.560 nan 8.190 nan 0.000 0.443 219 I N 4.025 124.695 120.570 0.166 0.000 2.336 219 I HA 0.743 4.913 4.170 0.000 0.000 0.292 219 I C 0.771 176.973 176.117 0.142 0.000 0.991 219 I CA 0.101 61.466 61.300 0.109 0.000 1.227 219 I CB 1.623 39.622 38.000 -0.002 0.000 1.366 219 I HN 0.773 nan 8.210 nan 0.000 0.466 220 G N 4.863 113.624 108.800 -0.065 0.000 2.658 220 G HA2 0.708 4.669 3.960 0.000 0.000 0.292 220 G HA3 0.708 4.669 3.960 0.000 0.000 0.292 220 G C -1.913 172.577 174.900 -0.683 0.000 1.320 220 G CA -0.410 44.458 45.100 -0.387 0.000 0.933 220 G HN 0.353 nan 8.290 nan 0.000 0.476 221 Y N -0.298 119.891 120.300 -0.184 0.000 2.425 221 Y HA 0.560 5.110 4.550 0.000 0.000 0.344 221 Y C -0.518 175.292 175.900 -0.150 0.000 0.969 221 Y CA -0.821 57.189 58.100 -0.150 0.000 1.052 221 Y CB 2.283 40.662 38.460 -0.134 0.000 1.215 221 Y HN 0.729 nan 8.280 nan 0.000 0.451 222 Y N -0.283 119.989 120.300 -0.047 0.000 2.536 222 Y HA 0.893 5.443 4.550 0.000 0.000 0.347 222 Y C -0.753 175.114 175.900 -0.055 0.000 1.000 222 Y CA -1.432 56.608 58.100 -0.101 0.000 1.051 222 Y CB 1.938 40.316 38.460 -0.136 0.000 1.259 222 Y HN 0.479 nan 8.280 nan 0.000 0.468 223 S N 1.596 117.340 115.700 0.073 0.000 2.546 223 S HA 0.630 5.100 4.470 0.000 0.000 0.274 223 S C -1.637 172.980 174.600 0.027 0.000 1.121 223 S CA -0.992 57.214 58.200 0.011 0.000 0.887 223 S CB 1.520 64.682 63.200 -0.064 0.000 1.094 223 S HN 0.827 nan 8.310 nan 0.000 0.474 224 N N 1.003 119.704 118.700 0.002 0.000 2.477 224 N HA 0.520 5.260 4.740 0.000 0.000 0.284 224 N C 0.543 175.979 175.510 -0.123 0.000 1.182 224 N CA -0.903 52.079 53.050 -0.113 0.000 0.949 224 N CB 1.133 39.573 38.487 -0.078 0.000 1.204 224 N HN 0.681 nan 8.380 nan 0.000 0.526 225 N N 0.448 119.036 118.700 -0.186 0.000 2.820 225 N HA 0.038 4.779 4.740 0.000 0.000 0.236 225 N C -0.758 174.700 175.510 -0.086 0.000 1.023 225 N CA 0.165 53.142 53.050 -0.121 0.000 1.062 225 N CB 0.092 38.508 38.487 -0.119 0.000 1.582 225 N HN 0.420 nan 8.380 nan 0.000 0.485 226 N N 1.436 120.080 118.700 -0.095 0.000 2.727 226 N HA -0.142 4.598 4.740 0.000 0.000 0.249 226 N C -0.826 174.674 175.510 -0.017 0.000 1.048 226 N CA 0.620 53.654 53.050 -0.026 0.000 0.714 226 N CB -1.610 36.885 38.487 0.012 0.000 0.959 226 N HN 0.266 nan 8.380 nan 0.000 0.544 227 K N 0.847 121.230 120.400 -0.029 0.000 2.978 227 K HA 0.173 4.494 4.320 0.000 0.000 0.261 227 K C 1.686 178.282 176.600 -0.006 0.000 1.181 227 K CA -0.138 56.137 56.287 -0.019 0.000 1.164 227 K CB -0.273 32.211 32.500 -0.026 0.000 1.331 227 K HN 0.232 nan 8.250 nan 0.000 0.266 228 M N 0.077 119.681 119.600 0.006 0.000 2.262 228 M HA -0.387 4.093 4.480 0.000 0.000 0.247 228 M C 1.916 178.234 176.300 0.029 0.000 0.998 228 M CA 2.330 57.644 55.300 0.024 0.000 1.014 228 M CB -1.504 31.112 32.600 0.027 0.000 1.413 228 M HN 0.777 nan 8.290 nan 0.000 0.397 229 G N 0.100 108.910 108.800 0.018 0.000 2.985 229 G HA2 -0.275 3.685 3.960 0.000 0.000 0.304 229 G HA3 -0.275 3.685 3.960 0.000 0.000 0.304 229 G C 0.588 175.507 174.900 0.032 0.000 1.164 229 G CA 1.928 47.039 45.100 0.019 0.000 0.988 229 G HN 0.622 nan 8.290 nan 0.000 0.737 230 E N -1.521 118.702 120.200 0.038 0.000 2.367 230 E HA 0.368 4.718 4.350 0.000 0.000 0.273 230 E C -1.329 175.328 176.600 0.095 0.000 0.903 230 E CA -1.061 55.381 56.400 0.070 0.000 0.764 230 E CB 1.718 31.456 29.700 0.062 0.000 1.252 230 E HN 0.249 nan 8.360 nan 0.000 0.446 231 Y N 1.976 122.280 120.300 0.007 0.000 2.497 231 Y HA 0.248 4.798 4.550 0.000 0.000 0.334 231 Y C -0.273 175.632 175.900 0.009 0.000 1.199 231 Y CA 0.107 58.211 58.100 0.008 0.000 1.425 231 Y CB 0.620 39.085 38.460 0.008 0.000 1.291 231 Y HN 0.475 nan 8.280 nan 0.000 0.562 232 R N 6.855 126.948 120.500 -0.679 0.000 2.510 232 R HA 0.478 4.818 4.340 0.000 0.000 0.294 232 R C -2.614 173.348 176.300 -0.565 0.000 1.056 232 R CA -0.574 55.261 56.100 -0.442 0.000 0.918 232 R CB 0.685 30.868 30.300 -0.195 0.000 1.187 232 R HN 0.905 nan 8.270 nan 0.000 0.437 233 L N 3.971 124.990 121.223 -0.341 0.000 2.333 233 L HA 0.610 4.950 4.340 0.000 0.000 0.280 233 L C -1.313 175.523 176.870 -0.057 0.000 1.004 233 L CA -0.687 54.053 54.840 -0.167 0.000 0.820 233 L CB 1.899 43.959 42.059 0.001 0.000 1.247 233 L HN 0.773 nan 8.230 nan 0.000 0.416 234 D N 6.234 126.608 120.400 -0.044 0.000 2.375 234 D HA 0.487 5.127 4.640 0.000 0.000 0.247 234 D C -0.467 175.805 176.300 -0.048 0.000 1.061 234 D CA -0.035 53.943 54.000 -0.037 0.000 0.834 234 D CB 2.748 43.520 40.800 -0.046 0.000 1.247 234 D HN 0.339 nan 8.370 nan 0.000 0.489 235 I N 1.412 121.913 120.570 -0.115 0.000 2.389 235 I HA 0.211 4.381 4.170 0.000 0.000 0.288 235 I C -0.325 175.579 176.117 -0.354 0.000 0.999 235 I CA -1.019 60.100 61.300 -0.301 0.000 1.129 235 I CB 2.059 39.742 38.000 -0.527 0.000 1.288 235 I HN -0.053 nan 8.210 nan 0.000 0.444 236 V N 5.554 125.306 119.914 -0.271 0.000 2.334 236 V HA 0.170 4.291 4.120 0.000 0.000 0.267 236 V C -0.670 175.321 176.094 -0.172 0.000 1.040 236 V CA -0.531 61.683 62.300 -0.142 0.000 0.866 236 V CB 0.123 31.946 31.823 -0.001 0.000 1.019 236 V HN 0.579 nan 8.190 nan 0.000 0.468 237 W N 3.874 125.228 121.300 0.088 0.000 2.485 237 W HA 0.312 4.973 4.660 0.000 0.000 0.315 237 W C 1.532 178.113 176.519 0.103 0.000 1.304 237 W CA -0.075 57.314 57.345 0.074 0.000 1.345 237 W CB 0.882 30.382 29.460 0.067 0.000 1.368 237 W HN 0.745 nan 8.180 nan 0.000 0.497 238 S N 3.043 118.932 115.700 0.314 0.000 2.460 238 S HA 0.185 4.656 4.470 0.000 0.000 0.226 238 S C 0.601 175.336 174.600 0.225 0.000 1.057 238 S CA -0.090 58.270 58.200 0.266 0.000 0.948 238 S CB 0.143 63.543 63.200 0.333 0.000 0.822 238 S HN 0.541 nan 8.310 nan 0.000 0.512 239 R N -0.316 120.307 120.500 0.204 0.000 2.739 239 R HA 0.717 5.058 4.340 0.000 0.000 0.271 239 R C -1.911 174.456 176.300 0.112 0.000 1.010 239 R CA -0.965 55.220 56.100 0.142 0.000 0.897 239 R CB 0.925 31.293 30.300 0.114 0.000 1.236 239 R HN 0.245 nan 8.270 nan 0.000 0.466 240 I N 2.312 122.927 120.570 0.076 0.000 2.433 240 I HA 0.415 4.585 4.170 0.000 0.000 0.292 240 I C -0.394 175.743 176.117 0.033 0.000 1.001 240 I CA -1.045 60.280 61.300 0.042 0.000 1.119 240 I CB 2.095 40.123 38.000 0.048 0.000 1.289 240 I HN 0.442 nan 8.210 nan 0.000 0.438 241 I N 5.128 125.706 120.570 0.014 0.000 2.354 241 I HA 0.221 4.391 4.170 0.000 0.000 0.286 241 I C 0.614 176.730 176.117 -0.002 0.000 1.007 241 I CA -0.522 60.786 61.300 0.014 0.000 1.167 241 I CB 1.739 39.750 38.000 0.018 0.000 1.320 241 I HN 0.611 nan 8.210 nan 0.000 0.458 242 T N 2.826 117.381 114.554 0.003 0.000 2.860 242 T HA 0.201 4.551 4.350 0.000 0.000 0.299 242 T C -1.792 172.913 174.700 0.008 0.000 1.045 242 T CA -1.291 60.798 62.100 -0.018 0.000 1.071 242 T CB 0.959 69.809 68.868 -0.030 0.000 0.985 242 T HN 0.294 nan 8.240 nan 0.000 0.537 243 P HA -0.086 nan 4.420 nan 0.000 0.218 243 P C 1.082 178.486 177.300 0.173 0.000 1.148 243 P CA 1.090 64.220 63.100 0.049 0.000 0.822 243 P CB -0.053 31.655 31.700 0.013 0.000 0.784 244 H N -1.719 117.341 119.070 -0.017 0.000 2.547 244 H HA 0.247 4.803 4.556 0.000 0.000 0.272 244 H C 1.524 176.849 175.328 -0.006 0.000 0.989 244 H CA 0.848 56.889 56.048 -0.011 0.000 1.214 244 H CB -0.584 29.170 29.762 -0.013 0.000 1.389 244 H HN 0.130 nan 8.280 nan 0.000 0.577 245 G N 0.710 109.577 108.800 0.112 0.000 2.131 245 G HA2 -0.228 3.733 3.960 0.000 0.000 0.201 245 G HA3 -0.228 3.733 3.960 0.000 0.000 0.201 245 G C 0.449 175.379 174.900 0.050 0.000 1.000 245 G CA 0.147 45.282 45.100 0.060 0.000 0.680 245 G HN 0.533 nan 8.290 nan 0.000 0.514 246 I N -1.476 119.127 120.570 0.055 0.000 2.441 246 I HA 0.475 4.645 4.170 0.000 0.000 0.287 246 I C -0.251 175.887 176.117 0.035 0.000 1.049 246 I CA -0.701 60.624 61.300 0.041 0.000 1.381 246 I CB 0.826 38.850 38.000 0.039 0.000 1.409 246 I HN 0.005 nan 8.210 nan 0.000 0.523 247 N N 7.633 126.352 118.700 0.031 0.000 2.419 247 N HA 0.420 5.161 4.740 0.000 0.000 0.264 247 N C -0.881 174.644 175.510 0.025 0.000 1.031 247 N CA -0.405 52.664 53.050 0.032 0.000 0.951 247 N CB 1.852 40.359 38.487 0.033 0.000 1.101 247 N HN 0.577 nan 8.380 nan 0.000 0.488 248 I N 3.138 123.725 120.570 0.028 0.000 2.328 248 I HA 0.217 4.387 4.170 0.000 0.000 0.287 248 I C -0.006 176.109 176.117 -0.004 0.000 1.012 248 I CA -0.593 60.703 61.300 -0.006 0.000 1.195 248 I CB 1.042 39.060 38.000 0.030 0.000 1.350 248 I HN 0.260 nan 8.210 nan 0.000 0.464 249 M N 6.061 125.653 119.600 -0.014 0.000 2.217 249 M HA 0.265 4.745 4.480 0.000 0.000 0.354 249 M C 0.461 176.796 176.300 0.058 0.000 1.225 249 M CA 0.519 55.843 55.300 0.040 0.000 1.137 249 M CB 0.886 33.517 32.600 0.052 0.000 1.576 249 M HN 0.534 nan 8.290 nan 0.000 0.461 250 L N 0.438 121.757 121.223 0.159 0.000 2.600 250 L HA 0.336 4.676 4.340 0.000 0.000 0.213 250 L C 0.033 177.081 176.870 0.297 0.000 1.045 250 L CA 0.191 55.219 54.840 0.313 0.000 0.863 250 L CB 0.389 42.648 42.059 0.334 0.000 1.189 250 L HN 0.589 nan 8.230 nan 0.000 0.484 251 T N -0.088 114.586 114.554 0.201 0.000 3.032 251 T HA 0.323 4.673 4.350 0.000 0.000 0.312 251 T C -0.669 174.104 174.700 0.121 0.000 1.078 251 T CA -0.753 61.436 62.100 0.148 0.000 1.028 251 T CB 2.063 70.998 68.868 0.111 0.000 1.091 251 T HN -0.144 nan 8.240 nan 0.000 0.457 252 N N 1.233 119.984 118.700 0.086 0.000 2.263 252 N HA 0.694 5.434 4.740 0.000 0.000 0.239 252 N C -0.179 175.344 175.510 0.022 0.000 1.317 252 N CA -0.278 52.806 53.050 0.057 0.000 0.909 252 N CB 0.360 38.871 38.487 0.039 0.000 1.171 252 N HN 0.899 nan 8.380 nan 0.000 0.492 253 A N -1.590 121.229 122.820 -0.002 0.000 2.469 253 A HA 0.771 5.091 4.320 0.000 0.000 0.299 253 A C -0.014 177.532 177.584 -0.064 0.000 1.098 253 A CA 0.005 52.002 52.037 -0.067 0.000 0.737 253 A CB 1.219 20.158 19.000 -0.102 0.000 1.312 253 A HN 0.682 nan 8.150 nan 0.000 0.414 254 K N 0.061 120.404 120.400 -0.095 0.000 2.908 254 K HA 0.439 4.760 4.320 0.000 0.000 0.111 254 K C 0.387 176.934 176.600 -0.089 0.000 1.121 254 K CA 0.675 56.917 56.287 -0.075 0.000 1.042 254 K CB -0.646 31.825 32.500 -0.048 0.000 0.983 254 K HN 2.254 nan 8.250 nan 0.000 0.347 263 G N 1.239 109.990 108.800 -0.083 0.000 3.332 263 G HA2 0.282 4.242 3.960 0.000 0.000 0.242 263 G HA3 0.282 4.242 3.960 0.000 0.000 0.242 263 G C 1.038 175.882 174.900 -0.093 0.000 1.276 263 G CA 0.352 45.405 45.100 -0.080 0.000 0.988 263 G HN 0.268 nan 8.290 nan 0.000 0.517 264 L N -0.284 120.870 121.223 -0.114 0.000 2.127 264 L HA 0.183 4.523 4.340 0.000 0.000 0.203 264 L C 2.588 179.377 176.870 -0.135 0.000 1.080 264 L CA 1.390 56.141 54.840 -0.148 0.000 0.768 264 L CB -0.263 41.675 42.059 -0.203 0.000 0.924 264 L HN 0.027 nan 8.230 nan 0.000 0.444 265 V N 0.421 120.271 119.914 -0.107 0.000 2.358 265 V HA -0.152 3.969 4.120 0.000 0.000 0.246 265 V C 2.606 178.659 176.094 -0.069 0.000 1.047 265 V CA 1.804 64.059 62.300 -0.075 0.000 1.035 265 V CB -1.450 30.336 31.823 -0.062 0.000 0.658 265 V HN 0.620 nan 8.190 nan 0.000 0.452 266 G N -1.115 107.640 108.800 -0.074 0.000 2.432 266 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 266 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 266 G C 1.560 176.419 174.900 -0.068 0.000 1.135 266 G CA 0.650 45.706 45.100 -0.073 0.000 0.767 266 G HN 0.447 nan 8.290 nan 0.000 0.550 267 E N 0.201 120.359 120.200 -0.070 0.000 2.106 267 E HA -0.029 4.321 4.350 0.000 0.000 0.192 267 E C 2.655 179.225 176.600 -0.050 0.000 0.984 267 E CA 0.539 56.901 56.400 -0.063 0.000 0.806 267 E CB -0.139 29.516 29.700 -0.074 0.000 0.750 267 E HN 0.467 nan 8.360 nan 0.000 0.458 268 L N 0.696 121.887 121.223 -0.054 0.000 2.056 268 L HA -0.177 4.163 4.340 0.000 0.000 0.207 268 L C 2.507 179.373 176.870 -0.008 0.000 1.078 268 L CA 0.440 55.263 54.840 -0.030 0.000 0.749 268 L CB -0.430 41.614 42.059 -0.026 0.000 0.901 268 L HN 0.133 nan 8.230 nan 0.000 0.433 269 I N 0.343 120.901 120.570 -0.019 0.000 2.113 269 I HA -0.346 3.824 4.170 0.000 0.000 0.242 269 I C 2.443 178.571 176.117 0.020 0.000 1.064 269 I CA 1.831 63.125 61.300 -0.011 0.000 1.320 269 I CB -1.103 36.862 38.000 -0.057 0.000 1.028 269 I HN 0.379 nan 8.210 nan 0.000 0.406 270 E N 0.547 120.743 120.200 -0.007 0.000 2.058 270 E HA -0.221 4.129 4.350 0.000 0.000 0.194 270 E C 2.393 179.032 176.600 0.064 0.000 0.997 270 E CA 1.316 57.732 56.400 0.026 0.000 0.801 270 E CB -0.067 29.628 29.700 -0.009 0.000 0.746 270 E HN 0.386 nan 8.360 nan 0.000 0.450 271 R N 0.319 120.832 120.500 0.022 0.000 2.120 271 R HA -0.103 4.238 4.340 0.000 0.000 0.234 271 R C 1.903 178.206 176.300 0.004 0.000 1.123 271 R CA 1.143 57.245 56.100 0.003 0.000 0.975 271 R CB -0.177 30.119 30.300 -0.007 0.000 0.866 271 R HN 0.135 nan 8.270 nan 0.000 0.446 272 N N 0.020 118.752 118.700 0.054 0.000 2.216 272 N HA -0.098 4.643 4.740 0.000 0.000 0.183 272 N C 1.220 176.813 175.510 0.138 0.000 1.017 272 N CA 0.845 53.951 53.050 0.094 0.000 0.861 272 N CB -0.199 38.337 38.487 0.081 0.000 0.986 272 N HN 0.040 nan 8.380 nan 0.000 0.428 273 F N 1.758 121.694 119.950 -0.024 0.000 1.992 273 F HA -0.095 4.432 4.527 0.001 0.000 0.292 273 F C 1.963 177.736 175.800 -0.046 0.000 1.192 273 F CA 1.345 59.334 58.000 -0.018 0.000 1.157 273 F CB -0.733 38.255 39.000 -0.020 0.000 0.981 273 F HN -0.076 nan 8.300 nan 0.000 0.483 274 Q N 0.069 119.915 119.800 0.076 0.000 2.585 274 Q HA -0.163 4.178 4.340 0.000 0.000 0.219 274 Q C 1.919 177.825 176.000 -0.156 0.000 0.984 274 Q CA 0.945 56.715 55.803 -0.056 0.000 0.915 274 Q CB -0.283 28.465 28.738 0.017 0.000 0.967 274 Q HN 0.367 nan 8.270 nan 0.000 0.530 275 R N -1.815 118.540 120.500 -0.241 0.000 2.121 275 R HA 0.029 4.369 4.340 0.000 0.000 0.206 275 R C 0.459 176.408 176.300 -0.584 0.000 1.094 275 R CA 0.791 56.586 56.100 -0.507 0.000 1.055 275 R CB 0.416 30.261 30.300 -0.759 0.000 0.964 275 R HN 0.226 nan 8.270 nan 0.000 0.473 276 Y N -1.180 119.054 120.300 -0.109 0.000 2.563 276 Y HA 0.386 4.936 4.550 0.000 0.000 0.250 276 Y C 0.533 176.314 175.900 -0.198 0.000 1.126 276 Y CA -0.226 57.804 58.100 -0.116 0.000 1.231 276 Y CB 1.281 39.676 38.460 -0.108 0.000 1.288 276 Y HN 0.258 nan 8.280 nan 0.000 0.537 277 G N 1.564 110.200 108.800 -0.274 0.000 2.371 277 G HA2 -0.124 3.836 3.960 0.000 0.000 0.299 277 G HA3 -0.124 3.836 3.960 0.000 0.000 0.299 277 G C -0.668 174.026 174.900 -0.343 0.000 1.014 277 G CA 0.620 45.316 45.100 -0.674 0.000 1.097 277 G HN 0.200 nan 8.290 nan 0.000 0.512 278 V N 0.027 119.934 119.914 -0.012 0.000 2.950 278 V HA 0.412 4.532 4.120 0.000 0.000 0.295 278 V C -1.171 175.162 176.094 0.397 0.000 1.297 278 V CA -0.666 61.782 62.300 0.247 0.000 0.962 278 V CB 2.241 34.126 31.823 0.103 0.000 1.081 278 V HN 0.105 nan 8.190 nan 0.000 0.432 279 P HA 0.008 nan 4.420 nan 0.000 0.216 279 P C 0.124 177.475 177.300 0.085 0.000 1.153 279 P CA 1.065 64.253 63.100 0.148 0.000 0.844 279 P CB 0.759 32.470 31.700 0.019 0.000 0.787 280 L N -0.532 120.732 121.223 0.069 0.000 2.365 280 L HA 0.332 4.672 4.340 0.000 0.000 0.273 280 L C 1.521 178.404 176.870 0.022 0.000 1.000 280 L CA -0.782 54.083 54.840 0.042 0.000 0.819 280 L CB 2.430 44.520 42.059 0.052 0.000 1.284 280 L HN -0.233 nan 8.230 nan 0.000 0.418 281 L N 3.079 124.282 121.223 -0.034 0.000 2.375 281 L HA 0.184 4.524 4.340 0.000 0.000 0.215 281 L C -0.247 176.665 176.870 0.070 0.000 1.108 281 L CA 0.563 55.330 54.840 -0.121 0.000 0.830 281 L CB 0.249 41.972 42.059 -0.560 0.000 0.959 281 L HN 0.384 nan 8.230 nan 0.000 0.457 282 L N -0.485 120.830 121.223 0.154 0.000 2.406 282 L HA 0.372 4.712 4.340 0.000 0.000 0.272 282 L C -0.268 176.759 176.870 0.262 0.000 0.980 282 L CA 0.109 55.097 54.840 0.246 0.000 0.831 282 L CB 1.730 44.013 42.059 0.373 0.000 1.253 282 L HN -0.098 nan 8.230 nan 0.000 0.406 283 S N 1.356 117.183 115.700 0.212 0.000 2.601 283 S HA 0.607 5.077 4.470 0.000 0.000 0.271 283 S C 0.135 174.899 174.600 0.273 0.000 1.305 283 S CA -0.338 57.984 58.200 0.203 0.000 1.022 283 S CB 1.233 64.520 63.200 0.145 0.000 0.940 283 S HN 0.569 nan 8.310 nan 0.000 0.525 284 T N 3.300 118.017 114.554 0.272 0.000 2.833 284 T HA 0.506 4.857 4.350 0.000 0.000 0.297 284 T C -0.916 173.917 174.700 0.221 0.000 1.015 284 T CA -0.562 61.726 62.100 0.313 0.000 0.963 284 T CB 0.388 69.496 68.868 0.399 0.000 0.955 284 T HN 0.123 nan 8.240 nan 0.000 0.449 285 L N 2.601 123.960 121.223 0.226 0.000 2.313 285 L HA 0.608 4.948 4.340 0.000 0.000 0.268 285 L C 0.841 177.834 176.870 0.205 0.000 1.010 285 L CA -0.675 54.297 54.840 0.220 0.000 0.814 285 L CB 1.203 43.420 42.059 0.262 0.000 1.304 285 L HN 0.591 nan 8.230 nan 0.000 0.441 286 T N 0.259 114.919 114.554 0.177 0.000 2.907 286 T HA 0.206 4.557 4.350 0.000 0.000 0.298 286 T C 0.575 175.326 174.700 0.085 0.000 1.017 286 T CA -0.164 61.998 62.100 0.102 0.000 1.118 286 T CB 0.515 69.436 68.868 0.087 0.000 0.948 286 T HN 0.489 nan 8.240 nan 0.000 0.531 287 N N 0.731 119.367 118.700 -0.106 0.000 2.377 287 N HA 0.278 5.018 4.740 0.000 0.000 0.259 287 N C 0.072 175.517 175.510 -0.109 0.000 1.332 287 N CA 0.143 53.058 53.050 -0.225 0.000 0.877 287 N CB 0.214 38.241 38.487 -0.768 0.000 1.299 287 N HN 1.099 nan 8.380 nan 0.000 0.501 288 G N 1.220 109.996 108.800 -0.041 0.000 2.662 288 G HA2 -0.110 3.850 3.960 0.000 0.000 0.558 288 G HA3 -0.110 3.850 3.960 0.000 0.000 0.558 288 G C -1.021 173.863 174.900 -0.026 0.000 1.081 288 G CA -0.634 44.450 45.100 -0.027 0.000 1.261 288 G HN 0.173 nan 8.290 nan 0.000 0.559 289 L N 1.466 122.681 121.223 -0.013 0.000 2.312 289 L HA 0.581 4.921 4.340 0.000 0.000 0.281 289 L C 0.568 177.429 176.870 -0.015 0.000 1.070 289 L CA -1.053 53.780 54.840 -0.010 0.000 0.805 289 L CB 1.300 43.356 42.059 -0.005 0.000 1.174 289 L HN 0.339 nan 8.230 nan 0.000 0.434 290 L N 5.077 126.291 121.223 -0.014 0.000 2.282 290 L HA 0.358 4.699 4.340 0.000 0.000 0.287 290 L C -0.228 176.628 176.870 -0.023 0.000 1.075 290 L CA 0.499 55.329 54.840 -0.018 0.000 0.839 290 L CB 0.281 42.332 42.059 -0.014 0.000 1.219 290 L HN 0.381 nan 8.230 nan 0.000 0.434 291 I N 2.647 123.199 120.570 -0.030 0.000 2.330 291 I HA 0.474 4.644 4.170 0.000 0.000 0.289 291 I C 0.749 176.842 176.117 -0.040 0.000 1.001 291 I CA -0.286 60.988 61.300 -0.043 0.000 1.193 291 I CB 1.542 39.505 38.000 -0.062 0.000 1.345 291 I HN 0.581 nan 8.210 nan 0.000 0.461 292 G N 7.074 115.852 108.800 -0.036 0.000 2.372 292 G HA2 0.741 4.702 3.960 0.000 0.000 0.323 292 G HA3 0.741 4.702 3.960 0.000 0.000 0.323 292 G C -0.718 174.161 174.900 -0.035 0.000 1.152 292 G CA -0.387 44.696 45.100 -0.029 0.000 0.906 292 G HN 0.517 nan 8.290 nan 0.000 0.460 293 I N 2.268 122.817 120.570 -0.034 0.000 2.420 293 I HA 0.202 4.373 4.170 0.000 0.000 0.282 293 I C 0.255 176.361 176.117 -0.018 0.000 1.019 293 I CA -0.658 60.621 61.300 -0.036 0.000 1.130 293 I CB 2.097 40.066 38.000 -0.052 0.000 1.262 293 I HN 0.512 nan 8.210 nan 0.000 0.454 294 T N 1.291 115.841 114.554 -0.007 0.000 3.162 294 T HA 0.265 4.616 4.350 0.000 0.000 0.316 294 T C 0.999 175.701 174.700 0.003 0.000 1.182 294 T CA -0.602 61.498 62.100 -0.000 0.000 1.015 294 T CB 0.768 69.639 68.868 0.006 0.000 1.089 294 T HN 0.693 nan 8.240 nan 0.000 0.646 295 S N 1.896 117.596 115.700 -0.001 0.000 3.237 295 S HA 0.500 4.971 4.470 0.000 0.000 0.255 295 S C 0.853 175.456 174.600 0.006 0.000 1.127 295 S CA -0.362 57.840 58.200 0.003 0.000 1.254 295 S CB -0.758 62.441 63.200 -0.001 0.000 1.022 295 S HN 1.134 nan 8.310 nan 0.000 0.477 296 A N 0.358 123.183 122.820 0.008 0.000 2.292 296 A HA 0.831 5.151 4.320 0.000 0.000 0.319 296 A C 0.413 178.004 177.584 0.012 0.000 1.206 296 A CA -0.121 51.921 52.037 0.009 0.000 0.835 296 A CB 0.270 19.274 19.000 0.008 0.000 1.164 296 A HN 1.347 nan 8.150 nan 0.000 0.505 313 Y N -0.027 120.274 120.300 0.002 0.000 2.038 313 Y HA -0.083 4.468 4.550 0.000 0.000 0.266 313 Y C 2.617 178.518 175.900 0.002 0.000 1.220 313 Y CA 3.048 61.149 58.100 0.002 0.000 1.107 313 Y CB -0.901 37.560 38.460 0.002 0.000 0.932 313 Y HN 0.699 nan 8.280 nan 0.000 0.500 314 L N -0.344 120.880 121.223 0.002 0.000 1.994 314 L HA -0.076 4.264 4.340 0.000 0.000 0.208 314 L C 2.494 179.365 176.870 0.001 0.000 1.071 314 L CA 2.128 56.969 54.840 0.002 0.000 0.745 314 L CB -0.827 41.233 42.059 0.001 0.000 0.892 314 L HN 0.500 nan 8.230 nan 0.000 0.431 315 L N -1.010 120.213 121.223 0.001 0.000 2.131 315 L HA -0.214 4.127 4.340 0.000 0.000 0.210 315 L C 2.296 179.167 176.870 0.001 0.000 1.092 315 L CA 1.658 56.499 54.840 0.001 0.000 0.759 315 L CB -0.420 41.639 42.059 0.001 0.000 0.903 315 L HN 0.290 nan 8.230 nan 0.000 0.435 316 M N -1.477 118.124 119.600 0.001 0.000 2.175 316 M HA -0.199 4.282 4.480 0.000 0.000 0.264 316 M C 2.230 178.531 176.300 0.001 0.000 1.063 316 M CA 1.508 56.809 55.300 0.001 0.000 1.119 316 M CB -1.218 31.383 32.600 0.002 0.000 1.377 316 M HN 0.368 nan 8.290 nan 0.000 0.415 317 Q N 0.222 120.022 119.800 0.001 0.000 2.124 317 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 317 Q C 2.174 178.174 176.000 0.001 0.000 0.977 317 Q CA 1.184 56.988 55.803 0.001 0.000 0.850 317 Q CB -0.186 28.553 28.738 0.001 0.000 0.901 317 Q HN 0.497 nan 8.270 nan 0.000 0.429 318 L N -0.827 120.397 121.223 0.001 0.000 2.109 318 L HA -0.093 4.247 4.340 0.000 0.000 0.207 318 L C 2.349 179.220 176.870 0.001 0.000 1.086 318 L CA 0.815 55.655 54.840 0.001 0.000 0.760 318 L CB -0.243 41.816 42.059 0.001 0.000 0.910 318 L HN 0.290 nan 8.230 nan 0.000 0.437 319 M N -1.209 118.392 119.600 0.001 0.000 2.299 319 M HA -0.036 4.445 4.480 0.000 0.000 0.264 319 M C 2.511 178.811 176.300 0.001 0.000 1.095 319 M CA 1.186 56.486 55.300 0.001 0.000 1.165 319 M CB -0.009 32.591 32.600 0.001 0.000 1.349 319 M HN 0.077 nan 8.290 nan 0.000 0.446 320 R N 0.749 121.249 120.500 0.001 0.000 2.055 320 R HA -0.023 4.318 4.340 0.000 0.000 0.226 320 R C 0.995 177.295 176.300 0.001 0.000 1.135 320 R CA 1.127 57.227 56.100 0.001 0.000 0.959 320 R CB -0.532 29.769 30.300 0.001 0.000 0.854 320 R HN 0.556 nan 8.270 nan 0.000 0.431 321 Q N 0.172 119.973 119.800 0.001 0.000 2.217 321 Q HA 0.312 4.652 4.340 0.000 0.000 0.340 321 Q C -0.485 175.516 176.000 0.001 0.000 0.893 321 Q CA -0.176 55.628 55.803 0.001 0.000 1.142 321 Q CB 0.935 29.673 28.738 0.001 0.000 1.288 321 Q HN -0.152 nan 8.270 nan 0.000 0.426 322 S N 0.208 115.909 115.700 0.001 0.000 2.572 322 S HA 0.395 4.865 4.470 0.000 0.000 0.279 322 S C 1.367 175.968 174.600 0.001 0.000 1.341 322 S CA 1.335 59.535 58.200 0.001 0.000 1.043 322 S CB 0.443 63.643 63.200 0.001 0.000 0.887 322 S HN 0.892 nan 8.310 nan 0.000 0.516 323 G N 3.296 112.097 108.800 0.001 0.000 2.189 323 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 323 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 323 G C 0.182 175.083 174.900 0.001 0.000 0.975 323 G CA 0.662 45.763 45.100 0.001 0.000 0.644 323 G HN 0.685 nan 8.290 nan 0.000 0.537 324 M N 1.167 120.768 119.600 0.001 0.000 2.250 324 M HA 0.501 4.981 4.480 0.000 0.000 0.344 324 M C 1.239 177.540 176.300 0.001 0.000 1.150 324 M CA 0.517 55.817 55.300 0.001 0.000 1.147 324 M CB 0.735 33.336 32.600 0.001 0.000 1.498 324 M HN 0.242 nan 8.290 nan 0.000 0.461 325 G N 2.727 111.528 108.800 0.001 0.000 2.503 325 G HA2 0.252 4.212 3.960 0.000 0.000 0.257 325 G HA3 0.252 4.212 3.960 0.000 0.000 0.257 325 G C 0.935 175.836 174.900 0.001 0.000 1.214 325 G CA -0.713 44.388 45.100 0.001 0.000 0.839 325 G HN 0.761 nan 8.290 nan 0.000 0.559 326 I N 1.474 122.044 120.570 0.001 0.000 2.145 326 I HA -0.233 3.937 4.170 0.000 0.000 0.244 326 I C 2.342 178.460 176.117 0.001 0.000 1.075 326 I CA 1.276 62.577 61.300 0.001 0.000 1.332 326 I CB -0.960 37.041 38.000 0.001 0.000 1.033 326 I HN 0.469 nan 8.210 nan 0.000 0.410 327 N N 0.755 119.455 118.700 0.002 0.000 2.058 327 N HA -0.228 4.512 4.740 0.000 0.000 0.191 327 N C 1.868 177.379 175.510 0.002 0.000 1.037 327 N CA 1.276 54.327 53.050 0.002 0.000 0.848 327 N CB -0.534 37.954 38.487 0.002 0.000 1.021 327 N HN 0.483 nan 8.380 nan 0.000 0.422 328 Q N 0.787 120.588 119.800 0.002 0.000 2.062 328 Q HA -0.169 4.171 4.340 0.000 0.000 0.209 328 Q C 2.071 178.072 176.000 0.002 0.000 0.996 328 Q CA 2.178 57.982 55.803 0.002 0.000 0.859 328 Q CB -0.226 28.513 28.738 0.002 0.000 0.920 328 Q HN 0.245 nan 8.270 nan 0.000 0.415 329 V N -0.329 119.586 119.914 0.002 0.000 2.295 329 V HA -0.176 3.944 4.120 0.000 0.000 0.246 329 V C 2.068 178.163 176.094 0.002 0.000 1.049 329 V CA 2.146 64.448 62.300 0.002 0.000 1.024 329 V CB -0.346 31.477 31.823 0.002 0.000 0.648 329 V HN 0.467 nan 8.190 nan 0.000 0.447 330 V N 0.660 120.576 119.914 0.002 0.000 2.453 330 V HA -0.149 3.971 4.120 0.000 0.000 0.247 330 V C 2.377 178.472 176.094 0.002 0.000 1.048 330 V CA 2.563 64.865 62.300 0.002 0.000 1.049 330 V CB -1.008 30.817 31.823 0.002 0.000 0.672 330 V HN 0.692 nan 8.190 nan 0.000 0.457 331 N N 0.877 119.578 118.700 0.002 0.000 2.309 331 N HA -0.156 4.584 4.740 0.000 0.000 0.182 331 N C 1.705 177.217 175.510 0.003 0.000 1.018 331 N CA 1.750 54.801 53.050 0.003 0.000 0.876 331 N CB -0.181 38.308 38.487 0.003 0.000 0.972 331 N HN 0.925 nan 8.380 nan 0.000 0.434 332 Q N -0.731 119.071 119.800 0.003 0.000 2.204 332 Q HA 0.290 4.630 4.340 0.000 0.000 0.209 332 Q C 1.143 177.145 176.000 0.003 0.000 0.861 332 Q CA 0.207 56.012 55.803 0.003 0.000 0.971 332 Q CB 0.261 29.001 28.738 0.003 0.000 1.095 332 Q HN 0.240 nan 8.270 nan 0.000 0.486 333 I N -0.474 120.097 120.570 0.003 0.000 3.039 333 I HA -0.035 4.136 4.170 0.000 0.000 0.270 333 I C 1.707 177.827 176.117 0.004 0.000 1.150 333 I CA 0.132 61.434 61.300 0.003 0.000 1.448 333 I CB 0.186 38.188 38.000 0.003 0.000 1.197 333 I HN 0.257 nan 8.210 nan 0.000 0.450 334 L N 0.475 121.700 121.223 0.004 0.000 2.012 334 L HA -0.219 4.121 4.340 0.000 0.000 0.210 334 L C 2.701 179.574 176.870 0.005 0.000 1.073 334 L CA 1.368 56.211 54.840 0.004 0.000 0.748 334 L CB -0.725 41.336 42.059 0.004 0.000 0.891 334 L HN 0.232 nan 8.230 nan 0.000 0.431 335 R N 0.234 120.737 120.500 0.005 0.000 2.139 335 R HA -0.183 4.158 4.340 0.000 0.000 0.243 335 R C 1.685 177.989 176.300 0.006 0.000 1.145 335 R CA 1.736 57.839 56.100 0.006 0.000 0.976 335 R CB -0.481 29.822 30.300 0.005 0.000 0.866 335 R HN 0.480 nan 8.270 nan 0.000 0.449 336 D N -0.370 120.034 120.400 0.006 0.000 2.216 336 D HA -0.042 4.598 4.640 0.000 0.000 0.208 336 D C 1.689 177.993 176.300 0.007 0.000 0.960 336 D CA 0.631 54.635 54.000 0.006 0.000 0.861 336 D CB -0.105 40.698 40.800 0.005 0.000 0.985 336 D HN 0.062 nan 8.370 nan 0.000 0.493 337 K N 0.683 121.087 120.400 0.007 0.000 2.103 337 K HA -0.107 4.214 4.320 0.000 0.000 0.207 337 K C 1.700 178.306 176.600 0.009 0.000 1.048 337 K CA 1.406 57.697 56.287 0.007 0.000 0.930 337 K CB 0.065 32.569 32.500 0.006 0.000 0.716 337 K HN 0.186 nan 8.250 nan 0.000 0.444 338 S N -0.314 115.392 115.700 0.009 0.000 2.558 338 S HA 0.011 4.481 4.470 0.000 0.000 0.217 338 S C 1.545 176.154 174.600 0.015 0.000 0.975 338 S CA 0.294 58.501 58.200 0.012 0.000 0.912 338 S CB 0.357 63.563 63.200 0.010 0.000 0.776 338 S HN 0.141 nan 8.310 nan 0.000 0.526 339 K N 2.590 122.998 120.400 0.013 0.000 2.155 339 K HA 0.135 4.455 4.320 0.000 0.000 0.203 339 K C 0.647 177.257 176.600 0.017 0.000 1.052 339 K CA 0.472 56.767 56.287 0.014 0.000 0.948 339 K CB -0.658 31.849 32.500 0.010 0.000 0.728 339 K HN 0.727 nan 8.250 nan 0.000 0.448 340 I N 0.897 121.477 120.570 0.016 0.000 2.452 340 I HA 0.281 4.451 4.170 0.000 0.000 0.287 340 I C -0.049 176.084 176.117 0.027 0.000 1.079 340 I CA -0.866 60.446 61.300 0.019 0.000 1.387 340 I CB 0.952 38.962 38.000 0.016 0.000 1.404 340 I HN -0.039 nan 8.210 nan 0.000 0.522 341 A N 7.419 130.261 122.820 0.036 0.000 2.488 341 A HA 0.483 4.804 4.320 0.000 0.000 0.249 341 A C -2.053 175.561 177.584 0.051 0.000 1.083 341 A CA -0.961 51.108 52.037 0.054 0.000 0.768 341 A CB -0.663 18.380 19.000 0.071 0.000 1.017 341 A HN 0.673 nan 8.150 nan 0.000 0.496 342 P HA 0.246 nan 4.420 nan 0.000 0.272 342 P C -0.334 176.998 177.300 0.055 0.000 1.223 342 P CA -0.354 62.767 63.100 0.035 0.000 0.784 342 P CB 0.445 32.153 31.700 0.013 0.000 0.923 343 I N 2.813 123.409 120.570 0.042 0.000 2.294 343 I HA 0.140 4.310 4.170 0.000 0.000 0.295 343 I C -0.928 175.212 176.117 0.038 0.000 1.098 343 I CA -0.396 60.937 61.300 0.055 0.000 1.277 343 I CB -0.270 37.758 38.000 0.047 0.000 1.434 343 I HN -0.067 nan 8.210 nan 0.000 0.498 344 V N 7.761 127.708 119.914 0.054 0.000 2.461 344 V HA 0.370 4.490 4.120 0.000 0.000 0.275 344 V C 0.175 176.282 176.094 0.021 0.000 1.047 344 V CA -0.467 61.829 62.300 -0.007 0.000 0.955 344 V CB 1.227 32.978 31.823 -0.120 0.000 0.988 344 V HN 0.511 nan 8.190 nan 0.000 0.471 345 V N 6.558 126.465 119.914 -0.010 0.000 2.555 345 V HA 0.493 4.614 4.120 0.000 0.000 0.302 345 V C -0.177 175.898 176.094 -0.031 0.000 1.038 345 V CA -0.495 61.800 62.300 -0.009 0.000 0.887 345 V CB 2.023 33.846 31.823 -0.000 0.000 0.991 345 V HN 0.687 nan 8.190 nan 0.000 0.434 346 I N 5.002 125.547 120.570 -0.042 0.000 2.330 346 I HA 0.424 4.595 4.170 0.000 0.000 0.286 346 I C 0.407 176.505 176.117 -0.033 0.000 1.025 346 I CA -0.507 60.768 61.300 -0.042 0.000 1.197 346 I CB 1.027 38.998 38.000 -0.048 0.000 1.358 346 I HN 0.528 nan 8.210 nan 0.000 0.467 347 R N 4.851 125.341 120.500 -0.016 0.000 2.694 347 R HA 0.078 4.418 4.340 0.000 0.000 0.268 347 R C 0.364 176.670 176.300 0.011 0.000 1.061 347 R CA -0.312 55.786 56.100 -0.003 0.000 1.133 347 R CB 0.381 30.680 30.300 -0.002 0.000 1.020 347 R HN 0.535 nan 8.270 nan 0.000 0.475 348 E N 1.305 121.519 120.200 0.025 0.000 2.415 348 E HA 0.052 4.402 4.350 0.000 0.000 0.262 348 E C 0.507 177.143 176.600 0.059 0.000 1.038 348 E CA 0.714 57.147 56.400 0.055 0.000 0.921 348 E CB 0.432 30.169 29.700 0.062 0.000 0.950 348 E HN 0.738 nan 8.360 nan 0.000 0.438 349 G N 2.362 111.228 108.800 0.109 0.000 2.195 349 G HA2 -0.281 3.679 3.960 0.000 0.000 0.246 349 G HA3 -0.281 3.679 3.960 0.000 0.000 0.246 349 G C 0.239 175.172 174.900 0.055 0.000 0.984 349 G CA 0.218 45.361 45.100 0.072 0.000 0.633 349 G HN 0.634 nan 8.290 nan 0.000 0.525 350 S N 0.324 116.058 115.700 0.057 0.000 2.558 350 S HA 0.476 4.946 4.470 0.000 0.000 0.288 350 S C 0.586 175.216 174.600 0.050 0.000 1.318 350 S CA 0.156 58.376 58.200 0.032 0.000 1.056 350 S CB 1.128 64.341 63.200 0.023 0.000 0.853 350 S HN 0.569 nan 8.310 nan 0.000 0.505 351 R N 1.591 122.090 120.500 -0.003 0.000 2.407 351 R HA 0.713 5.054 4.340 0.000 0.000 0.303 351 R C -1.194 175.032 176.300 -0.124 0.000 0.981 351 R CA -0.286 55.784 56.100 -0.049 0.000 0.905 351 R CB 1.131 31.375 30.300 -0.093 0.000 1.099 351 R HN 0.428 nan 8.270 nan 0.000 0.459 352 V N 4.312 124.111 119.914 -0.192 0.000 3.049 352 V HA 0.511 4.632 4.120 0.000 0.000 0.309 352 V C -1.423 174.469 176.094 -0.337 0.000 1.148 352 V CA -0.746 61.449 62.300 -0.175 0.000 0.990 352 V CB 2.065 33.881 31.823 -0.012 0.000 1.039 352 V HN 0.572 nan 8.190 nan 0.000 0.430 353 F N 4.117 124.083 119.950 0.027 0.000 2.411 353 F HA 0.602 5.129 4.527 0.000 0.000 0.352 353 F C 0.267 176.067 175.800 -0.000 0.000 1.123 353 F CA -0.595 57.407 58.000 0.003 0.000 1.044 353 F CB 1.313 40.325 39.000 0.020 0.000 1.135 353 F HN 0.156 nan 8.300 nan 0.000 0.461 354 I N 2.571 123.204 120.570 0.106 0.000 2.331 354 I HA 0.287 4.457 4.170 0.000 0.000 0.292 354 I C 0.013 176.174 176.117 0.074 0.000 0.998 354 I CA -0.268 61.038 61.300 0.009 0.000 1.267 354 I CB 1.367 39.182 38.000 -0.307 0.000 1.386 354 I HN 0.474 nan 8.210 nan 0.000 0.476 355 S N 8.099 123.870 115.700 0.117 0.000 2.605 355 S HA 0.542 5.012 4.470 0.000 0.000 0.308 355 S C -2.651 172.022 174.600 0.121 0.000 1.113 355 S CA -1.620 56.642 58.200 0.103 0.000 1.049 355 S CB 1.415 64.670 63.200 0.092 0.000 1.001 355 S HN 0.190 nan 8.310 nan 0.000 0.480 356 P HA 0.282 nan 4.420 nan 0.000 0.271 356 P C 0.031 177.404 177.300 0.122 0.000 1.220 356 P CA -0.324 62.867 63.100 0.151 0.000 0.768 356 P CB 0.417 32.206 31.700 0.149 0.000 0.848 357 N N 0.418 119.193 118.700 0.125 0.000 2.467 357 N HA 0.029 4.769 4.740 0.000 0.000 0.184 357 N C 0.109 175.669 175.510 0.083 0.000 1.106 357 N CA 0.738 53.842 53.050 0.089 0.000 0.892 357 N CB 0.123 38.656 38.487 0.075 0.000 0.969 357 N HN 0.448 nan 8.380 nan 0.000 0.454 358 T N -0.818 113.806 114.554 0.118 0.000 2.841 358 T HA 0.221 4.571 4.350 0.000 0.000 0.296 358 T C -1.028 173.734 174.700 0.104 0.000 1.166 358 T CA -0.910 61.252 62.100 0.102 0.000 1.007 358 T CB 1.747 70.684 68.868 0.114 0.000 1.253 358 T HN -0.200 nan 8.240 nan 0.000 0.511 359 D N 1.218 121.656 120.400 0.062 0.000 2.488 359 D HA 0.247 4.887 4.640 0.000 0.000 0.238 359 D C -0.280 176.041 176.300 0.035 0.000 1.138 359 D CA 0.442 54.471 54.000 0.049 0.000 0.873 359 D CB 0.313 41.128 40.800 0.024 0.000 1.183 359 D HN 0.365 nan 8.370 nan 0.000 0.458 360 I N 2.478 123.067 120.570 0.031 0.000 2.382 360 I HA 0.217 4.387 4.170 0.000 0.000 0.286 360 I C -0.354 175.822 176.117 0.099 0.000 1.002 360 I CA -1.043 60.179 61.300 -0.130 0.000 1.135 360 I CB 1.073 38.942 38.000 -0.219 0.000 1.288 360 I HN 0.133 nan 8.210 nan 0.000 0.448 361 F N 7.321 127.193 119.950 -0.130 0.000 2.404 361 F HA 0.514 5.042 4.527 0.000 0.000 0.345 361 F C -1.069 174.716 175.800 -0.024 0.000 1.110 361 F CA -0.599 57.410 58.000 0.016 0.000 1.130 361 F CB 0.654 39.640 39.000 -0.023 0.000 1.129 361 F HN 0.168 nan 8.300 nan 0.000 0.500 362 F N 7.742 127.116 119.950 -0.960 0.000 2.325 362 F HA 0.402 4.930 4.527 0.000 0.000 0.369 362 F C -2.039 173.151 175.800 -1.016 0.000 1.095 362 F CA -2.942 54.614 58.000 -0.740 0.000 1.082 362 F CB 0.311 39.060 39.000 -0.418 0.000 1.289 362 F HN 0.333 nan 8.300 nan 0.000 0.462 363 P HA 0.036 nan 4.420 nan 0.000 0.269 363 P C 0.105 177.315 177.300 -0.151 0.000 1.217 363 P CA -0.035 62.859 63.100 -0.343 0.000 0.783 363 P CB 1.022 32.677 31.700 -0.075 0.000 0.898 364 I N 3.014 123.554 120.570 -0.050 0.000 2.668 364 I HA 0.017 4.188 4.170 0.000 0.000 0.285 364 I C -1.377 174.737 176.117 -0.005 0.000 1.168 364 I CA -1.407 59.885 61.300 -0.012 0.000 1.424 364 I CB -0.690 37.322 38.000 0.021 0.000 1.377 364 I HN 0.228 nan 8.210 nan 0.000 0.560 365 P HA 0.065 nan 4.420 nan 0.000 0.267 365 P C -0.754 176.553 177.300 0.012 0.000 1.205 365 P CA -0.208 62.895 63.100 0.006 0.000 0.765 365 P CB 0.594 32.302 31.700 0.013 0.000 0.828 366 R N 2.645 123.153 120.500 0.013 0.000 2.387 366 R HA 0.198 4.538 4.340 0.000 0.000 0.314 366 R C -0.188 176.121 176.300 0.015 0.000 0.958 366 R CA -0.406 55.704 56.100 0.016 0.000 0.846 366 R CB 0.379 30.690 30.300 0.018 0.000 1.147 366 R HN 0.401 nan 8.270 nan 0.000 0.447 367 E N 3.368 123.577 120.200 0.016 0.000 2.228 367 E HA -0.332 4.018 4.350 0.000 0.000 0.213 367 E C -0.711 175.899 176.600 0.017 0.000 1.282 367 E CA 0.906 57.315 56.400 0.015 0.000 0.707 367 E CB -1.137 28.571 29.700 0.014 0.000 1.150 367 E HN 0.925 nan 8.360 nan 0.000 0.362 368 N N -0.687 118.024 118.700 0.019 0.000 2.741 368 N HA -0.222 4.519 4.740 0.000 0.000 0.250 368 N C -0.562 174.960 175.510 0.021 0.000 1.115 368 N CA 1.836 54.900 53.050 0.023 0.000 0.724 368 N CB -0.427 38.074 38.487 0.023 0.000 1.090 368 N HN 0.667 nan 8.380 nan 0.000 0.558 369 E N -0.396 119.814 120.200 0.016 0.000 2.256 369 E HA 0.606 4.956 4.350 0.000 0.000 0.268 369 E C -1.371 175.229 176.600 0.001 0.000 0.877 369 E CA -0.794 55.613 56.400 0.012 0.000 0.757 369 E CB 1.703 31.411 29.700 0.014 0.000 1.183 369 E HN -0.010 nan 8.360 nan 0.000 0.418 370 V N 5.658 125.564 119.914 -0.013 0.000 2.443 370 V HA 0.389 4.510 4.120 0.000 0.000 0.293 370 V C -0.333 175.712 176.094 -0.080 0.000 1.021 370 V CA -0.618 61.651 62.300 -0.051 0.000 0.848 370 V CB 1.463 33.254 31.823 -0.054 0.000 0.998 370 V HN 0.669 nan 8.190 nan 0.000 0.424 371 I N 4.680 125.207 120.570 -0.071 0.000 2.291 371 I HA 0.512 4.682 4.170 0.000 0.000 0.290 371 I C 0.933 176.969 176.117 -0.135 0.000 1.050 371 I CA -0.168 61.098 61.300 -0.058 0.000 1.245 371 I CB 1.252 39.257 38.000 0.008 0.000 1.405 371 I HN 0.707 nan 8.210 nan 0.000 0.478 372 A N 6.250 128.913 122.820 -0.261 0.000 2.445 372 A HA 0.294 4.615 4.320 0.000 0.000 0.242 372 A C 0.024 177.401 177.584 -0.344 0.000 1.075 372 A CA -0.073 51.644 52.037 -0.533 0.000 0.777 372 A CB 0.235 18.704 19.000 -0.885 0.000 1.013 372 A HN 0.732 nan 8.150 nan 0.000 0.493 373 E N 0.318 120.311 120.200 -0.345 0.000 2.171 373 E HA 0.451 4.801 4.350 0.000 0.000 0.271 373 E C -1.696 174.700 176.600 -0.339 0.000 0.916 373 E CA -0.141 56.192 56.400 -0.112 0.000 0.774 373 E CB 1.399 31.190 29.700 0.151 0.000 1.128 373 E HN 0.510 nan 8.360 nan 0.000 0.403 374 F N 3.328 123.161 119.950 -0.196 0.000 2.313 374 F HA 0.179 4.707 4.527 0.001 0.000 0.369 374 F C -0.100 175.593 175.800 -0.177 0.000 1.109 374 F CA -0.937 56.856 58.000 -0.344 0.000 1.132 374 F CB 0.565 39.041 39.000 -0.875 0.000 1.291 374 F HN 0.243 nan 8.300 nan 0.000 0.496 375 L N 4.075 125.329 121.223 0.052 0.000 2.451 375 L HA 0.195 4.535 4.340 0.000 0.000 0.272 375 L C 0.526 177.432 176.870 0.059 0.000 1.258 375 L CA 0.016 54.891 54.840 0.058 0.000 1.132 375 L CB -1.885 40.189 42.059 0.025 0.000 1.361 375 L HN 0.674 nan 8.230 nan 0.000 0.438 376 K N 0.000 120.451 120.400 0.084 0.000 2.780 376 K HA 0.000 4.320 4.320 0.000 0.000 0.191 376 K CA 0.000 56.328 56.287 0.069 0.000 0.838 376 K CB 0.000 32.544 32.500 0.074 0.000 1.064 376 K HN 0.000 nan 8.250 nan 0.000 0.543