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 1sk4_1_A DATA FIRST_RESID 179 DATA SEQUENCE PNIIKRSAWE ARETHcPKMN LPAKYVIIIH TAGTScTVST DcQTVVRNIQ DATA SEQUENCE SFHMDTRNFc DIGYHFLVGQ DGGVYEGVGW HIQGSHTYGF NDIALGIAFI DATA SEQUENCE GYFVEKPPNA AALEAAQDLI QXAVVEGYLT PNYLLMGHSD VVNILSPGQA DATA SEQUENCE LYNIISTWPH FKH 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 179 P HA 0.000 nan 4.420 nan 0.000 0.216 179 P C 0.000 177.290 177.300 -0.017 0.000 1.155 179 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 179 P CB 0.000 31.667 31.700 -0.056 0.000 0.726 180 N N 2.132 120.819 118.700 -0.020 0.000 2.406 180 N HA 0.281 5.020 4.740 -0.002 0.000 0.265 180 N C 0.015 175.501 175.510 -0.040 0.000 1.203 180 N CA -0.703 52.339 53.050 -0.013 0.000 0.945 180 N CB 0.540 39.019 38.487 -0.014 0.000 1.165 180 N HN 0.283 nan 8.380 nan 0.000 0.485 181 I N 2.597 123.161 120.570 -0.009 0.000 2.556 181 I HA 0.046 4.215 4.170 -0.002 0.000 0.284 181 I C 0.649 176.755 176.117 -0.019 0.000 1.114 181 I CA -0.469 60.821 61.300 -0.016 0.000 1.418 181 I CB 0.705 38.749 38.000 0.074 0.000 1.394 181 I HN 0.471 nan 8.210 nan 0.000 0.552 182 I N 7.684 128.189 120.570 -0.109 0.000 2.347 182 I HA 0.080 4.249 4.170 -0.002 0.000 0.294 182 I C 0.507 176.696 176.117 0.121 0.000 1.090 182 I CA -0.478 60.775 61.300 -0.077 0.000 1.314 182 I CB -0.016 37.761 38.000 -0.372 0.000 1.423 182 I HN 0.459 nan 8.210 nan 0.000 0.503 183 K N 6.067 126.533 120.400 0.110 0.000 2.180 183 K HA 0.184 4.503 4.320 -0.002 0.000 0.251 183 K C 1.117 177.722 176.600 0.009 0.000 1.014 183 K CA -0.285 56.059 56.287 0.094 0.000 0.913 183 K CB 0.611 33.130 32.500 0.031 0.000 1.008 183 K HN 0.491 nan 8.250 nan 0.000 0.490 184 R N 0.514 120.910 120.500 -0.175 0.000 2.117 184 R HA -0.182 4.157 4.340 -0.002 0.000 0.243 184 R C 2.311 178.126 176.300 -0.810 0.000 1.143 184 R CA 2.092 57.702 56.100 -0.815 0.000 0.968 184 R CB -0.348 29.611 30.300 -0.568 0.000 0.863 184 R HN 0.797 nan 8.270 nan 0.000 0.444 185 S N 0.616 116.100 115.700 -0.361 0.000 2.383 185 S HA -0.156 4.312 4.470 -0.002 0.000 0.229 185 S C 2.230 176.735 174.600 -0.159 0.000 1.030 185 S CA 1.069 59.130 58.200 -0.232 0.000 1.002 185 S CB -0.291 62.839 63.200 -0.116 0.000 0.829 185 S HN 0.397 nan 8.310 nan 0.000 0.467 186 A N 2.077 124.848 122.820 -0.083 0.000 1.933 186 A HA -0.036 4.283 4.320 -0.002 0.000 0.218 186 A C 2.015 179.699 177.584 0.166 0.000 1.175 186 A CA 1.244 53.319 52.037 0.063 0.000 0.628 186 A CB -1.052 18.033 19.000 0.141 0.000 0.814 186 A HN 0.987 nan 8.150 nan 0.000 0.444 187 W N -0.535 120.813 121.300 0.081 0.000 3.325 187 W HA 0.434 5.093 4.660 -0.002 0.000 0.370 187 W C -0.634 175.912 176.519 0.045 0.000 1.169 187 W CA 0.179 57.569 57.345 0.076 0.000 1.874 187 W CB -1.054 28.466 29.460 0.099 0.000 1.076 187 W HN 0.529 nan 8.180 nan 0.000 0.684 188 E N 0.573 120.731 120.200 -0.069 0.000 2.252 188 E HA -0.147 4.202 4.350 -0.002 0.000 0.218 188 E C 0.582 177.069 176.600 -0.189 0.000 1.253 188 E CA 0.416 56.750 56.400 -0.110 0.000 0.705 188 E CB -1.428 28.280 29.700 0.015 0.000 1.172 188 E HN 0.350 nan 8.360 nan 0.000 0.369 189 A N 1.418 123.868 122.820 -0.617 0.000 2.445 189 A HA 0.291 4.610 4.320 -0.002 0.000 0.242 189 A C 0.539 177.972 177.584 -0.251 0.000 1.075 189 A CA 0.030 51.672 52.037 -0.659 0.000 0.777 189 A CB 0.440 18.636 19.000 -1.341 0.000 1.013 189 A HN 0.322 nan 8.150 nan 0.000 0.493 190 R N 1.329 121.778 120.500 -0.084 0.000 2.389 190 R HA 0.193 4.532 4.340 -0.002 0.000 0.295 190 R C -0.332 175.940 176.300 -0.046 0.000 1.075 190 R CA -0.028 56.053 56.100 -0.032 0.000 1.005 190 R CB 0.581 30.897 30.300 0.028 0.000 0.987 190 R HN 0.769 nan 8.270 nan 0.000 0.452 191 E N 1.597 121.773 120.200 -0.040 0.000 2.384 191 E HA 0.024 4.373 4.350 -0.002 0.000 0.266 191 E C 0.119 176.725 176.600 0.010 0.000 1.012 191 E CA 0.328 56.711 56.400 -0.027 0.000 0.901 191 E CB 0.909 30.598 29.700 -0.018 0.000 0.967 191 E HN 0.621 nan 8.360 nan 0.000 0.435 192 T N -0.530 114.037 114.554 0.022 0.000 2.804 192 T HA 0.289 4.638 4.350 -0.002 0.000 0.290 192 T C -0.758 174.001 174.700 0.097 0.000 1.099 192 T CA -0.885 61.250 62.100 0.059 0.000 1.011 192 T CB 1.746 70.644 68.868 0.051 0.000 1.291 192 T HN 0.513 nan 8.240 nan 0.000 0.523 193 H N 0.059 119.135 119.070 0.009 0.000 2.808 193 H HA 0.471 5.026 4.556 -0.002 0.000 0.268 193 H C -1.237 174.099 175.328 0.014 0.000 1.306 193 H CA -0.522 55.532 56.048 0.010 0.000 1.565 193 H CB 0.222 29.988 29.762 0.007 0.000 1.632 193 H HN 0.824 nan 8.280 nan 0.000 0.525 194 c N 3.567 122.151 118.600 -0.026 0.000 2.401 194 c HA 0.429 4.998 4.570 -0.002 0.000 0.356 194 c C -1.776 172.301 174.090 -0.022 0.000 1.192 194 c CA -1.319 55.014 56.329 0.006 0.000 2.028 194 c CB 1.378 43.891 42.510 0.004 0.000 2.344 194 c HN 0.630 nan 8.230 nan 0.000 0.525 195 P HA 0.081 nan 4.420 nan 0.000 0.265 195 P C -0.517 176.791 177.300 0.012 0.000 1.187 195 P CA 0.222 63.329 63.100 0.012 0.000 0.766 195 P CB 0.354 32.062 31.700 0.013 0.000 0.820 196 K N 2.771 123.185 120.400 0.022 0.000 2.154 196 K HA 0.399 4.718 4.320 -0.002 0.000 0.264 196 K C -0.078 176.565 176.600 0.072 0.000 1.008 196 K CA -0.655 55.662 56.287 0.051 0.000 0.937 196 K CB 0.466 32.995 32.500 0.049 0.000 1.002 196 K HN 0.254 nan 8.250 nan 0.000 0.469 197 M N 1.839 121.506 119.600 0.112 0.000 2.250 197 M HA 0.076 4.555 4.480 -0.002 0.000 0.344 197 M C -0.284 176.076 176.300 0.099 0.000 1.150 197 M CA 0.054 55.427 55.300 0.121 0.000 1.147 197 M CB 0.559 33.252 32.600 0.155 0.000 1.498 197 M HN 0.751 nan 8.290 nan 0.000 0.461 198 N N 4.774 123.518 118.700 0.073 0.000 2.469 198 N HA 0.344 5.083 4.740 -0.002 0.000 0.239 198 N C -1.617 173.928 175.510 0.058 0.000 1.053 198 N CA -0.324 52.759 53.050 0.054 0.000 0.937 198 N CB 0.297 38.799 38.487 0.025 0.000 1.163 198 N HN 0.630 nan 8.380 nan 0.000 0.509 199 L N 3.891 125.162 121.223 0.080 0.000 2.334 199 L HA 0.585 4.924 4.340 -0.002 0.000 0.275 199 L C -1.581 175.322 176.870 0.056 0.000 1.036 199 L CA -1.867 53.025 54.840 0.086 0.000 0.807 199 L CB 1.295 43.443 42.059 0.149 0.000 1.231 199 L HN 0.470 nan 8.230 nan 0.000 0.438 200 P HA 0.260 nan 4.420 nan 0.000 0.277 200 P C -0.828 176.494 177.300 0.037 0.000 1.240 200 P CA -0.472 62.654 63.100 0.043 0.000 0.798 200 P CB 1.211 32.919 31.700 0.014 0.000 0.979 201 A N 2.231 125.081 122.820 0.049 0.000 2.366 201 A HA 0.188 4.507 4.320 -0.002 0.000 0.249 201 A C 1.005 178.610 177.584 0.035 0.000 1.084 201 A CA -0.170 51.886 52.037 0.033 0.000 0.794 201 A CB 0.170 19.195 19.000 0.042 0.000 1.034 201 A HN 0.588 nan 8.150 nan 0.000 0.491 202 K N -0.498 119.891 120.400 -0.018 0.000 2.380 202 K HA 0.194 4.513 4.320 -0.002 0.000 0.198 202 K C -0.871 175.850 176.600 0.201 0.000 1.070 202 K CA 0.519 56.802 56.287 -0.007 0.000 1.040 202 K CB 0.441 32.815 32.500 -0.210 0.000 0.903 202 K HN 0.747 nan 8.250 nan 0.000 0.549 203 Y N -0.153 120.239 120.300 0.154 0.000 2.576 203 Y HA 0.465 5.014 4.550 -0.002 0.000 0.346 203 Y C -0.463 175.509 175.900 0.120 0.000 1.018 203 Y CA -1.581 56.612 58.100 0.156 0.000 1.050 203 Y CB 2.312 40.847 38.460 0.125 0.000 1.280 203 Y HN -0.423 nan 8.280 nan 0.000 0.474 204 V N 4.008 124.095 119.914 0.287 0.000 2.483 204 V HA 0.399 4.518 4.120 -0.002 0.000 0.297 204 V C -0.545 175.604 176.094 0.092 0.000 1.027 204 V CA -0.635 61.746 62.300 0.134 0.000 0.855 204 V CB 1.742 33.600 31.823 0.058 0.000 0.995 204 V HN 0.533 nan 8.190 nan 0.000 0.424 205 I N 5.808 126.402 120.570 0.041 0.000 2.382 205 I HA 0.426 4.595 4.170 -0.002 0.000 0.286 205 I C -0.597 175.473 176.117 -0.078 0.000 1.002 205 I CA -0.589 60.702 61.300 -0.014 0.000 1.135 205 I CB 1.685 39.696 38.000 0.018 0.000 1.288 205 I HN 0.342 nan 8.210 nan 0.000 0.448 206 I N 7.356 127.904 120.570 -0.036 0.000 2.395 206 I HA 0.411 4.580 4.170 -0.002 0.000 0.289 206 I C 0.204 176.286 176.117 -0.058 0.000 1.023 206 I CA -0.106 61.190 61.300 -0.006 0.000 1.350 206 I CB 0.818 38.857 38.000 0.064 0.000 1.409 206 I HN 0.434 nan 8.210 nan 0.000 0.507 207 I N 5.581 126.114 120.570 -0.062 0.000 2.969 207 I HA 0.378 4.546 4.170 -0.002 0.000 0.307 207 I C -0.469 175.727 176.117 0.133 0.000 1.149 207 I CA -0.778 60.474 61.300 -0.079 0.000 1.008 207 I CB 2.785 40.586 38.000 -0.333 0.000 1.232 207 I HN 0.661 nan 8.210 nan 0.000 0.435 208 H N -0.628 118.498 119.070 0.093 0.000 2.637 208 H HA 0.344 4.899 4.556 -0.002 0.000 0.363 208 H C 0.218 175.618 175.328 0.120 0.000 1.131 208 H CA -0.590 55.562 56.048 0.174 0.000 1.183 208 H CB 1.767 31.701 29.762 0.286 0.000 1.637 208 H HN 0.682 nan 8.280 nan 0.000 0.531 209 T N 0.274 114.895 114.554 0.111 0.000 2.929 209 T HA -0.029 4.320 4.350 -0.002 0.000 0.271 209 T C 1.643 176.332 174.700 -0.018 0.000 1.085 209 T CA 0.738 62.880 62.100 0.071 0.000 1.125 209 T CB -0.414 68.475 68.868 0.036 0.000 0.874 209 T HN 1.299 nan 8.240 nan 0.000 0.494 210 A N -0.017 122.659 122.820 -0.240 0.000 2.979 210 A HA 0.032 4.351 4.320 -0.002 0.000 0.260 210 A C 1.009 178.515 177.584 -0.130 0.000 1.282 210 A CA 1.337 53.224 52.037 -0.251 0.000 0.971 210 A CB -2.161 16.749 19.000 -0.150 0.000 1.124 210 A HN 1.264 nan 8.150 nan 0.000 0.826 211 G N -1.638 107.078 108.800 -0.140 0.000 3.039 211 G HA2 0.609 4.567 3.960 -0.002 0.000 0.159 211 G HA3 0.609 4.567 3.960 -0.002 0.000 0.159 211 G C 0.190 174.990 174.900 -0.167 0.000 1.284 211 G CA 0.548 45.548 45.100 -0.165 0.000 0.996 211 G HN 1.058 nan 8.290 nan 0.000 0.592 212 T N -0.698 113.767 114.554 -0.149 0.000 2.856 212 T HA 0.416 4.765 4.350 -0.002 0.000 0.306 212 T C 0.673 175.313 174.700 -0.100 0.000 1.062 212 T CA 0.309 62.333 62.100 -0.127 0.000 1.083 212 T CB 0.661 69.463 68.868 -0.109 0.000 0.984 212 T HN 0.510 nan 8.240 nan 0.000 0.542 213 S N 0.012 115.668 115.700 -0.073 0.000 2.718 213 S HA 0.762 5.231 4.470 -0.002 0.000 0.292 213 S C -0.689 173.903 174.600 -0.014 0.000 1.125 213 S CA -0.395 57.799 58.200 -0.010 0.000 1.013 213 S CB 0.173 63.401 63.200 0.047 0.000 1.192 213 S HN 1.130 nan 8.310 nan 0.000 0.535 214 c N 0.366 118.976 118.600 0.017 0.000 3.006 214 c HA 0.747 5.316 4.570 -0.002 0.000 0.359 214 c C 0.577 174.687 174.090 0.035 0.000 1.103 214 c CA -0.035 56.291 56.329 -0.006 0.000 1.286 214 c CB 0.458 42.927 42.510 -0.068 0.000 1.694 214 c HN 0.904 nan 8.230 nan 0.000 0.511 215 T N -1.580 112.996 114.554 0.036 0.000 3.043 215 T HA 0.407 4.756 4.350 -0.002 0.000 0.272 215 T C 0.176 174.909 174.700 0.055 0.000 0.990 215 T CA 0.612 62.745 62.100 0.054 0.000 0.897 215 T CB -0.182 68.716 68.868 0.051 0.000 1.111 215 T HN 2.051 nan 8.240 nan 0.000 0.529 216 V N -1.407 118.536 119.914 0.048 0.000 2.709 216 V HA 0.729 4.847 4.120 -0.002 0.000 0.308 216 V C 1.298 177.438 176.094 0.077 0.000 1.062 216 V CA -0.470 61.865 62.300 0.058 0.000 0.901 216 V CB 1.410 33.259 31.823 0.042 0.000 1.003 216 V HN 0.054 nan 8.190 nan 0.000 0.425 217 S N 3.052 118.823 115.700 0.118 0.000 2.372 217 S HA -0.244 4.225 4.470 -0.002 0.000 0.227 217 S C 2.003 176.690 174.600 0.144 0.000 1.044 217 S CA 3.237 61.553 58.200 0.193 0.000 1.050 217 S CB -0.514 62.794 63.200 0.180 0.000 0.901 217 S HN 1.403 nan 8.310 nan 0.000 0.447 218 T N -0.343 114.268 114.554 0.094 0.000 2.699 218 T HA -0.152 4.197 4.350 -0.002 0.000 0.268 218 T C 1.445 176.165 174.700 0.032 0.000 1.036 218 T CA 1.697 63.840 62.100 0.071 0.000 1.147 218 T CB -0.796 68.104 68.868 0.053 0.000 0.862 218 T HN 0.337 nan 8.240 nan 0.000 0.446 219 D N 0.609 121.015 120.400 0.009 0.000 2.144 219 D HA -0.002 4.637 4.640 -0.002 0.000 0.200 219 D C 2.391 178.634 176.300 -0.095 0.000 0.978 219 D CA 0.828 54.809 54.000 -0.031 0.000 0.833 219 D CB -0.660 40.124 40.800 -0.025 0.000 0.961 219 D HN 0.466 nan 8.370 nan 0.000 0.470 220 c N 0.847 119.365 118.600 -0.136 0.000 2.425 220 c HA -0.106 4.462 4.570 -0.002 0.000 0.277 220 c C 2.688 176.498 174.090 -0.466 0.000 1.280 220 c CA 0.475 56.578 56.329 -0.377 0.000 1.744 220 c CB -0.839 41.325 42.510 -0.577 0.000 1.989 220 c HN 0.417 nan 8.230 nan 0.000 0.491 221 Q N 0.019 119.696 119.800 -0.204 0.000 2.084 221 Q HA -0.169 4.169 4.340 -0.002 0.000 0.202 221 Q C 2.197 178.164 176.000 -0.055 0.000 0.978 221 Q CA 1.988 57.765 55.803 -0.043 0.000 0.844 221 Q CB -0.430 28.424 28.738 0.192 0.000 0.898 221 Q HN 0.658 nan 8.270 nan 0.000 0.426 222 T N 0.610 115.135 114.554 -0.049 0.000 2.708 222 T HA -0.116 4.233 4.350 -0.002 0.000 0.266 222 T C 2.063 176.705 174.700 -0.098 0.000 1.037 222 T CA 1.307 63.386 62.100 -0.035 0.000 1.146 222 T CB -0.245 68.607 68.868 -0.028 0.000 0.865 222 T HN 0.047 nan 8.240 nan 0.000 0.435 223 V N 1.297 121.113 119.914 -0.164 0.000 2.295 223 V HA -0.153 3.966 4.120 -0.002 0.000 0.246 223 V C 2.680 178.616 176.094 -0.264 0.000 1.049 223 V CA 1.363 63.547 62.300 -0.193 0.000 1.024 223 V CB -0.733 30.967 31.823 -0.205 0.000 0.648 223 V HN 0.311 nan 8.190 nan 0.000 0.447 224 V N -0.084 119.579 119.914 -0.418 0.000 2.343 224 V HA -0.291 3.828 4.120 -0.002 0.000 0.247 224 V C 2.552 178.305 176.094 -0.569 0.000 1.051 224 V CA 2.456 64.370 62.300 -0.642 0.000 1.036 224 V CB -0.808 30.340 31.823 -1.123 0.000 0.654 224 V HN 0.486 nan 8.190 nan 0.000 0.451 225 R N 0.309 120.647 120.500 -0.268 0.000 2.081 225 R HA -0.166 4.172 4.340 -0.002 0.000 0.235 225 R C 2.172 178.501 176.300 0.048 0.000 1.131 225 R CA 1.840 58.011 56.100 0.119 0.000 0.960 225 R CB -0.221 30.238 30.300 0.266 0.000 0.856 225 R HN 0.539 nan 8.270 nan 0.000 0.436 226 N N 0.473 119.155 118.700 -0.031 0.000 2.309 226 N HA -0.107 4.632 4.740 -0.002 0.000 0.182 226 N C 1.759 177.249 175.510 -0.034 0.000 1.018 226 N CA 1.056 54.096 53.050 -0.018 0.000 0.876 226 N CB -0.064 38.395 38.487 -0.047 0.000 0.972 226 N HN 0.323 nan 8.380 nan 0.000 0.434 227 I N 1.036 121.530 120.570 -0.126 0.000 2.252 227 I HA -0.241 3.928 4.170 -0.002 0.000 0.245 227 I C 2.604 178.591 176.117 -0.216 0.000 1.102 227 I CA 0.876 62.050 61.300 -0.209 0.000 1.385 227 I CB -0.197 37.642 38.000 -0.268 0.000 1.064 227 I HN 0.190 nan 8.210 nan 0.000 0.414 228 Q N 0.754 120.499 119.800 -0.093 0.000 2.050 228 Q HA -0.203 4.136 4.340 -0.002 0.000 0.202 228 Q C 2.291 178.353 176.000 0.103 0.000 0.980 228 Q CA 2.158 57.998 55.803 0.062 0.000 0.840 228 Q CB 0.062 28.963 28.738 0.270 0.000 0.898 228 Q HN 0.390 nan 8.270 nan 0.000 0.424 229 S N 0.243 116.004 115.700 0.102 0.000 2.368 229 S HA -0.135 4.334 4.470 -0.002 0.000 0.225 229 S C 1.409 176.065 174.600 0.094 0.000 1.030 229 S CA 1.182 59.439 58.200 0.096 0.000 0.999 229 S CB -0.432 62.824 63.200 0.093 0.000 0.844 229 S HN 0.478 nan 8.310 nan 0.000 0.459 230 F N 1.935 121.864 119.950 -0.036 0.000 2.146 230 F HA -0.099 4.427 4.527 -0.002 0.000 0.298 230 F C 2.175 177.971 175.800 -0.005 0.000 1.096 230 F CA 1.582 59.562 58.000 -0.034 0.000 1.275 230 F CB -0.551 38.418 39.000 -0.051 0.000 1.008 230 F HN 0.333 nan 8.300 nan 0.000 0.480 231 H N -0.920 118.092 119.070 -0.096 0.000 2.353 231 H HA -0.168 4.387 4.556 -0.002 0.000 0.300 231 H C 2.214 177.342 175.328 -0.334 0.000 1.090 231 H CA 1.573 57.439 56.048 -0.303 0.000 1.327 231 H CB -0.028 29.762 29.762 0.047 0.000 1.383 231 H HN 0.313 nan 8.280 nan 0.000 0.508 232 M N 0.098 119.703 119.600 0.009 0.000 2.115 232 M HA -0.136 4.343 4.480 -0.002 0.000 0.261 232 M C 1.725 177.968 176.300 -0.095 0.000 1.079 232 M CA 1.285 56.581 55.300 -0.006 0.000 1.143 232 M CB 0.069 32.701 32.600 0.053 0.000 1.332 232 M HN 0.171 nan 8.290 nan 0.000 0.421 233 D N -0.346 119.992 120.400 -0.103 0.000 2.123 233 D HA -0.074 4.565 4.640 -0.002 0.000 0.200 233 D C 1.942 178.116 176.300 -0.210 0.000 0.976 233 D CA 1.572 55.503 54.000 -0.116 0.000 0.831 233 D CB -0.304 40.461 40.800 -0.059 0.000 0.974 233 D HN 0.316 nan 8.370 nan 0.000 0.469 234 T N 0.369 114.691 114.554 -0.387 0.000 2.983 234 T HA 0.068 4.417 4.350 -0.002 0.000 0.250 234 T C 1.844 176.192 174.700 -0.588 0.000 1.037 234 T CA 0.244 62.027 62.100 -0.527 0.000 1.142 234 T CB 0.506 68.844 68.868 -0.883 0.000 0.876 234 T HN -0.052 nan 8.240 nan 0.000 0.455 235 R N 1.406 121.440 120.500 -0.777 0.000 2.276 235 R HA 0.176 4.515 4.340 -0.002 0.000 0.196 235 R C 0.276 176.196 176.300 -0.633 0.000 0.961 235 R CA 0.113 55.703 56.100 -0.850 0.000 1.024 235 R CB -0.264 29.164 30.300 -1.454 0.000 0.940 235 R HN 0.381 nan 8.270 nan 0.000 0.480 236 N N -0.207 118.261 118.700 -0.387 0.000 2.782 236 N HA -0.194 4.545 4.740 -0.002 0.000 0.251 236 N C -0.386 175.152 175.510 0.046 0.000 1.101 236 N CA 0.848 53.813 53.050 -0.142 0.000 0.764 236 N CB -1.822 36.609 38.487 -0.093 0.000 1.122 236 N HN 0.230 nan 8.380 nan 0.000 0.561 237 F N -0.291 119.609 119.950 -0.084 0.000 2.403 237 F HA 0.045 4.571 4.527 -0.002 0.000 0.320 237 F C 2.253 178.035 175.800 -0.030 0.000 1.176 237 F CA -0.858 57.100 58.000 -0.070 0.000 1.206 237 F CB 0.632 39.570 39.000 -0.105 0.000 1.235 237 F HN 0.081 nan 8.300 nan 0.000 0.565 238 c N 0.399 119.104 118.600 0.176 0.000 2.435 238 c HA -0.066 4.503 4.570 -0.002 0.000 0.279 238 c C 0.639 174.792 174.090 0.105 0.000 1.321 238 c CA 1.091 57.480 56.329 0.101 0.000 1.752 238 c CB -1.171 41.372 42.510 0.055 0.000 1.959 238 c HN 0.837 nan 8.230 nan 0.000 0.500 239 D N -2.215 118.263 120.400 0.130 0.000 2.946 239 D HA 0.243 4.882 4.640 -0.002 0.000 0.337 239 D C -1.113 175.309 176.300 0.204 0.000 1.332 239 D CA -0.524 53.557 54.000 0.134 0.000 0.935 239 D CB 0.798 41.643 40.800 0.075 0.000 1.440 239 D HN 0.171 nan 8.370 nan 0.000 0.540 240 I N 0.787 121.474 120.570 0.195 0.000 2.752 240 I HA 0.171 4.340 4.170 -0.002 0.000 0.287 240 I C 1.525 177.712 176.117 0.118 0.000 1.188 240 I CA 0.565 62.000 61.300 0.225 0.000 1.427 240 I CB 1.083 39.153 38.000 0.116 0.000 1.365 240 I HN 0.519 nan 8.210 nan 0.000 0.585 241 G N 6.433 115.302 108.800 0.114 0.000 2.744 241 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.211 241 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.211 241 G C 0.033 174.765 174.900 -0.280 0.000 1.143 241 G CA 0.058 44.979 45.100 -0.298 0.000 0.788 241 G HN 0.627 nan 8.290 nan 0.000 0.534 242 Y N -0.982 119.353 120.300 0.057 0.000 2.387 242 Y HA 0.403 4.952 4.550 -0.002 0.000 0.330 242 Y C 1.468 177.222 175.900 -0.244 0.000 1.133 242 Y CA -1.212 56.848 58.100 -0.067 0.000 1.152 242 Y CB 1.193 39.635 38.460 -0.030 0.000 1.215 242 Y HN -0.014 nan 8.280 nan 0.000 0.466 243 H N 1.645 120.716 119.070 0.000 0.000 2.363 243 H HA 0.050 4.605 4.556 -0.002 0.000 0.301 243 H C -0.560 174.250 175.328 -0.862 0.000 1.074 243 H CA 1.356 57.184 56.048 -0.367 0.000 1.354 243 H CB 0.229 29.865 29.762 -0.210 0.000 1.397 243 H HN 0.441 nan 8.280 nan 0.000 0.516 244 F N -0.757 119.177 119.950 -0.025 0.000 2.645 244 F HA 0.402 4.928 4.527 -0.002 0.000 0.310 244 F C -0.943 174.783 175.800 -0.123 0.000 1.102 244 F CA -0.992 56.938 58.000 -0.118 0.000 0.952 244 F CB 1.689 40.533 39.000 -0.260 0.000 1.326 244 F HN -0.299 nan 8.300 nan 0.000 0.456 245 L N 1.868 123.141 121.223 0.083 0.000 2.370 245 L HA 0.827 5.166 4.340 -0.002 0.000 0.266 245 L C -1.049 175.797 176.870 -0.039 0.000 1.002 245 L CA -0.819 53.982 54.840 -0.065 0.000 0.818 245 L CB 2.150 44.154 42.059 -0.093 0.000 1.325 245 L HN 0.287 nan 8.230 nan 0.000 0.418 246 V N 0.957 120.752 119.914 -0.200 0.000 2.444 246 V HA 0.780 4.899 4.120 -0.002 0.000 0.294 246 V C 0.395 176.466 176.094 -0.039 0.000 1.022 246 V CA -0.560 61.630 62.300 -0.183 0.000 0.850 246 V CB 1.467 32.930 31.823 -0.600 0.000 0.992 246 V HN 0.841 nan 8.190 nan 0.000 0.426 247 G N 2.262 111.127 108.800 0.109 0.000 2.462 247 G HA2 0.425 4.384 3.960 -0.002 0.000 0.319 247 G HA3 0.425 4.384 3.960 -0.002 0.000 0.319 247 G C 0.103 175.081 174.900 0.130 0.000 1.171 247 G CA -0.399 44.764 45.100 0.105 0.000 0.920 247 G HN 0.664 nan 8.290 nan 0.000 0.499 248 Q N -0.334 119.546 119.800 0.135 0.000 2.373 248 Q HA -0.013 4.326 4.340 -0.002 0.000 0.206 248 Q C 0.751 176.810 176.000 0.098 0.000 0.942 248 Q CA 0.274 56.153 55.803 0.126 0.000 0.953 248 Q CB 0.346 29.177 28.738 0.155 0.000 1.022 248 Q HN 0.740 nan 8.270 nan 0.000 0.502 249 D N -1.538 118.927 120.400 0.108 0.000 2.339 249 D HA 0.026 4.665 4.640 -0.002 0.000 0.217 249 D C 1.162 177.512 176.300 0.085 0.000 1.050 249 D CA 0.712 54.771 54.000 0.099 0.000 0.856 249 D CB 0.230 41.108 40.800 0.130 0.000 0.922 249 D HN 0.219 nan 8.370 nan 0.000 0.518 250 G N -0.257 108.594 108.800 0.084 0.000 2.157 250 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.248 250 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.248 250 G C 0.570 175.489 174.900 0.030 0.000 0.979 250 G CA 0.024 45.154 45.100 0.050 0.000 0.650 250 G HN 0.782 nan 8.290 nan 0.000 0.529 251 G N -0.973 107.872 108.800 0.075 0.000 2.400 251 G HA2 0.644 4.603 3.960 -0.002 0.000 0.301 251 G HA3 0.644 4.603 3.960 -0.002 0.000 0.301 251 G C -0.315 174.559 174.900 -0.043 0.000 1.154 251 G CA -0.098 44.983 45.100 -0.033 0.000 0.852 251 G HN 0.890 nan 8.290 nan 0.000 0.511 252 V N 2.010 121.803 119.914 -0.200 0.000 2.370 252 V HA 0.307 4.426 4.120 -0.002 0.000 0.283 252 V C -1.040 174.934 176.094 -0.201 0.000 1.023 252 V CA -0.644 61.584 62.300 -0.121 0.000 0.857 252 V CB 0.627 32.356 31.823 -0.157 0.000 0.985 252 V HN 0.584 nan 8.190 nan 0.000 0.443 253 Y N 2.218 122.537 120.300 0.032 0.000 2.331 253 Y HA 0.374 4.923 4.550 -0.002 0.000 0.338 253 Y C 0.582 176.582 175.900 0.167 0.000 0.992 253 Y CA -0.883 57.261 58.100 0.074 0.000 1.121 253 Y CB 1.192 39.592 38.460 -0.100 0.000 1.184 253 Y HN 0.664 nan 8.280 nan 0.000 0.469 254 E N 2.069 122.482 120.200 0.354 0.000 2.366 254 E HA 0.227 4.576 4.350 -0.002 0.000 0.266 254 E C 0.423 177.139 176.600 0.193 0.000 1.015 254 E CA 0.246 56.742 56.400 0.160 0.000 0.906 254 E CB 0.632 30.429 29.700 0.161 0.000 0.979 254 E HN 0.960 nan 8.360 nan 0.000 0.443 255 G N 2.902 111.608 108.800 -0.157 0.000 2.568 255 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.212 255 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.212 255 G C 0.956 175.862 174.900 0.010 0.000 1.821 255 G CA 0.446 45.551 45.100 0.008 0.000 0.904 255 G HN 0.572 nan 8.290 nan 0.000 0.566 256 V N -1.426 118.383 119.914 -0.175 0.000 3.650 256 V HA 0.547 4.666 4.120 -0.002 0.000 0.271 256 V C 1.271 177.229 176.094 -0.226 0.000 1.281 256 V CA 0.408 62.627 62.300 -0.135 0.000 1.120 256 V CB -0.962 30.780 31.823 -0.135 0.000 0.856 256 V HN 1.664 nan 8.190 nan 0.000 0.443 257 G N -0.262 108.204 108.800 -0.558 0.000 2.760 257 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.246 257 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.246 257 G C -0.198 174.417 174.900 -0.474 0.000 1.359 257 G CA 0.028 44.683 45.100 -0.741 0.000 0.861 257 G HN 0.395 nan 8.290 nan 0.000 0.541 258 W N -0.948 120.176 121.300 -0.293 0.000 2.363 258 W HA 0.075 4.734 4.660 -0.001 0.000 0.296 258 W C 2.376 178.597 176.519 -0.496 0.000 1.212 258 W CA 1.377 58.419 57.345 -0.504 0.000 1.260 258 W CB -0.222 28.534 29.460 -1.173 0.000 1.131 258 W HN 0.627 nan 8.180 nan 0.000 0.530 259 H N -0.911 118.274 119.070 0.193 0.000 2.539 259 H HA 0.186 4.741 4.556 -0.002 0.000 0.267 259 H C 0.363 175.748 175.328 0.095 0.000 0.982 259 H CA 0.585 56.714 56.048 0.135 0.000 1.146 259 H CB 0.176 30.003 29.762 0.108 0.000 1.382 259 H HN -0.019 nan 8.280 nan 0.000 0.577 260 I N 1.529 122.191 120.570 0.153 0.000 2.530 260 I HA 0.126 4.295 4.170 -0.002 0.000 0.297 260 I C 0.699 176.895 176.117 0.133 0.000 1.011 260 I CA -1.045 60.313 61.300 0.097 0.000 1.107 260 I CB 2.246 40.260 38.000 0.023 0.000 1.285 260 I HN 0.075 nan 8.210 nan 0.000 0.436 261 Q N 2.603 122.453 119.800 0.082 0.000 2.361 261 Q HA 0.357 4.696 4.340 -0.002 0.000 0.276 261 Q C 0.260 176.216 176.000 -0.074 0.000 1.022 261 Q CA 0.036 55.885 55.803 0.075 0.000 0.898 261 Q CB 1.076 29.824 28.738 0.016 0.000 1.246 261 Q HN 0.875 nan 8.270 nan 0.000 0.410 262 G N 0.993 109.712 108.800 -0.135 0.000 2.543 262 G HA2 0.385 4.344 3.960 -0.002 0.000 0.290 262 G HA3 0.385 4.344 3.960 -0.002 0.000 0.290 262 G C -0.752 173.945 174.900 -0.338 0.000 1.310 262 G CA -0.581 44.320 45.100 -0.331 0.000 1.025 262 G HN 0.590 nan 8.290 nan 0.000 0.502 263 S N -0.987 114.454 115.700 -0.431 0.000 2.598 263 S HA 0.183 4.652 4.470 -0.002 0.000 0.209 263 S C 0.096 174.340 174.600 -0.593 0.000 1.029 263 S CA -0.430 57.361 58.200 -0.682 0.000 1.172 263 S CB 0.055 62.565 63.200 -1.150 0.000 1.427 263 S HN 0.854 nan 8.310 nan 0.000 0.418 264 H N -1.209 117.759 119.070 -0.171 0.000 2.800 264 H HA 0.409 4.964 4.556 -0.002 0.000 0.257 264 H C 0.075 175.580 175.328 0.296 0.000 0.967 264 H CA 0.006 56.096 56.048 0.071 0.000 1.192 264 H CB 0.365 30.250 29.762 0.204 0.000 1.441 264 H HN 0.141 nan 8.280 nan 0.000 0.461 265 T N 1.140 115.731 114.554 0.061 0.000 3.187 265 T HA 0.105 4.454 4.350 -0.002 0.000 0.328 265 T C -1.529 173.306 174.700 0.226 0.000 0.951 265 T CA -0.710 61.597 62.100 0.345 0.000 1.049 265 T CB 0.364 69.561 68.868 0.548 0.000 1.015 265 T HN 0.251 nan 8.240 nan 0.000 0.461 266 Y N 2.274 122.635 120.300 0.102 0.000 2.717 266 Y HA 0.319 4.869 4.550 -0.001 0.000 0.330 266 Y C 1.400 177.329 175.900 0.047 0.000 1.217 266 Y CA 1.793 59.911 58.100 0.030 0.000 1.506 266 Y CB 0.157 38.626 38.460 0.015 0.000 1.268 266 Y HN 1.006 nan 8.280 nan 0.000 0.561 267 G N 3.775 112.088 108.800 -0.811 0.000 2.175 267 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.244 267 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.244 267 G C 0.146 174.459 174.900 -0.978 0.000 0.982 267 G CA 0.317 44.906 45.100 -0.853 0.000 0.641 267 G HN 0.658 nan 8.290 nan 0.000 0.527 268 F N -0.125 119.747 119.950 -0.130 0.000 3.031 268 F HA 0.311 4.837 4.527 -0.002 0.000 0.365 268 F C 1.435 177.221 175.800 -0.022 0.000 1.128 268 F CA -0.245 57.761 58.000 0.010 0.000 1.068 268 F CB -0.038 39.066 39.000 0.174 0.000 1.280 268 F HN 0.006 nan 8.300 nan 0.000 0.529 269 N N 1.082 119.754 118.700 -0.047 0.000 2.443 269 N HA -0.122 4.617 4.740 -0.002 0.000 0.184 269 N C 0.857 176.401 175.510 0.057 0.000 1.037 269 N CA 1.668 54.654 53.050 -0.107 0.000 0.896 269 N CB -0.171 38.176 38.487 -0.232 0.000 0.959 269 N HN 0.457 nan 8.380 nan 0.000 0.442 270 D N -0.396 120.021 120.400 0.028 0.000 2.398 270 D HA 0.044 4.683 4.640 -0.002 0.000 0.210 270 D C 1.455 177.786 176.300 0.052 0.000 1.094 270 D CA -0.074 53.956 54.000 0.050 0.000 0.839 270 D CB -0.272 40.527 40.800 -0.002 0.000 0.963 270 D HN 0.479 nan 8.370 nan 0.000 0.506 271 I N -4.268 116.347 120.570 0.074 0.000 4.557 271 I HA 0.577 4.746 4.170 -0.002 0.000 0.333 271 I C 0.114 176.279 176.117 0.079 0.000 1.332 271 I CA -0.659 60.653 61.300 0.020 0.000 1.240 271 I CB 0.821 38.772 38.000 -0.081 0.000 1.312 271 I HN -0.039 nan 8.210 nan 0.000 0.457 272 A N 2.308 125.274 122.820 0.244 0.000 2.330 272 A HA 0.752 5.071 4.320 -0.002 0.000 0.313 272 A C -0.700 177.079 177.584 0.325 0.000 1.124 272 A CA -0.442 51.804 52.037 0.348 0.000 0.774 272 A CB 1.048 20.369 19.000 0.535 0.000 1.198 272 A HN 0.308 nan 8.150 nan 0.000 0.465 273 L N 2.797 124.097 121.223 0.128 0.000 2.369 273 L HA 0.393 4.732 4.340 -0.002 0.000 0.279 273 L C 1.027 177.956 176.870 0.099 0.000 1.108 273 L CA -0.168 54.653 54.840 -0.031 0.000 0.852 273 L CB 1.025 43.066 42.059 -0.032 0.000 1.169 273 L HN 0.838 nan 8.230 nan 0.000 0.452 274 G N 5.720 114.633 108.800 0.188 0.000 2.350 274 G HA2 0.547 4.506 3.960 -0.002 0.000 0.306 274 G HA3 0.547 4.506 3.960 -0.002 0.000 0.306 274 G C -0.354 174.475 174.900 -0.118 0.000 1.094 274 G CA -0.405 44.406 45.100 -0.481 0.000 0.953 274 G HN 0.512 nan 8.290 nan 0.000 0.420 275 I N 2.353 122.835 120.570 -0.146 0.000 2.355 275 I HA 0.441 4.609 4.170 -0.002 0.000 0.288 275 I C 0.394 176.358 176.117 -0.255 0.000 0.999 275 I CA -0.655 60.560 61.300 -0.142 0.000 1.163 275 I CB 1.885 39.803 38.000 -0.138 0.000 1.316 275 I HN 0.489 nan 8.210 nan 0.000 0.454 276 A N 6.932 129.530 122.820 -0.371 0.000 2.271 276 A HA 0.679 4.998 4.320 -0.002 0.000 0.317 276 A C -0.796 176.621 177.584 -0.279 0.000 1.245 276 A CA -0.361 51.413 52.037 -0.439 0.000 0.857 276 A CB 0.292 18.623 19.000 -1.115 0.000 1.175 276 A HN 0.525 nan 8.150 nan 0.000 0.512 277 F N 2.034 121.930 119.950 -0.091 0.000 2.456 277 F HA 0.281 4.807 4.527 -0.002 0.000 0.358 277 F C 0.708 176.597 175.800 0.148 0.000 1.095 277 F CA 0.130 58.138 58.000 0.013 0.000 1.216 277 F CB 0.877 39.852 39.000 -0.042 0.000 1.125 277 F HN 0.387 nan 8.300 nan 0.000 0.549 278 I N 4.034 124.750 120.570 0.243 0.000 2.421 278 I HA 0.448 4.617 4.170 -0.002 0.000 0.291 278 I C 0.694 176.996 176.117 0.309 0.000 1.089 278 I CA 0.374 61.769 61.300 0.158 0.000 1.354 278 I CB -0.502 37.495 38.000 -0.004 0.000 1.413 278 I HN 0.790 nan 8.210 nan 0.000 0.513 279 G N 5.447 114.330 108.800 0.138 0.000 2.325 279 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.285 279 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.285 279 G C -2.074 172.521 174.900 -0.508 0.000 1.303 279 G CA -0.816 44.154 45.100 -0.217 0.000 0.970 279 G HN 0.401 nan 8.290 nan 0.000 0.490 280 Y N 0.218 119.863 120.300 -1.091 0.000 2.332 280 Y HA 0.688 5.237 4.550 -0.002 0.000 0.326 280 Y C -0.781 174.596 175.900 -0.870 0.000 0.978 280 Y CA -1.160 56.482 58.100 -0.764 0.000 1.205 280 Y CB 1.131 39.315 38.460 -0.459 0.000 1.131 280 Y HN 0.396 nan 8.280 nan 0.000 0.462 281 F N 5.456 125.412 119.950 0.009 0.000 2.627 281 F HA 0.295 4.821 4.527 -0.002 0.000 0.329 281 F C 0.394 176.057 175.800 -0.228 0.000 1.378 281 F CA -0.393 57.550 58.000 -0.095 0.000 1.134 281 F CB 0.209 39.155 39.000 -0.089 0.000 1.229 281 F HN 0.352 nan 8.300 nan 0.000 0.537 282 V N -0.249 119.462 119.914 -0.338 0.000 2.426 282 V HA -0.099 4.020 4.120 -0.002 0.000 0.242 282 V C 1.783 177.821 176.094 -0.095 0.000 1.036 282 V CA 1.741 63.885 62.300 -0.260 0.000 1.044 282 V CB -0.064 31.525 31.823 -0.390 0.000 0.688 282 V HN 0.427 nan 8.190 nan 0.000 0.462 283 E N 0.821 120.995 120.200 -0.044 0.000 2.216 283 E HA 0.044 4.393 4.350 -0.002 0.000 0.192 283 E C 0.625 177.242 176.600 0.027 0.000 0.973 283 E CA 0.351 56.758 56.400 0.013 0.000 0.851 283 E CB 0.233 29.962 29.700 0.048 0.000 0.804 283 E HN 0.620 nan 8.360 nan 0.000 0.477 284 K N 0.974 121.409 120.400 0.059 0.000 2.435 284 K HA 0.471 4.790 4.320 -0.002 0.000 0.251 284 K C -2.962 173.739 176.600 0.169 0.000 0.954 284 K CA -2.163 54.178 56.287 0.089 0.000 0.820 284 K CB 2.391 34.953 32.500 0.102 0.000 1.292 284 K HN -0.271 nan 8.250 nan 0.000 0.436 285 P HA 0.382 nan 4.420 nan 0.000 0.283 285 P C -2.659 174.565 177.300 -0.127 0.000 1.278 285 P CA -1.956 61.109 63.100 -0.058 0.000 0.834 285 P CB 0.303 31.916 31.700 -0.145 0.000 1.150 286 P HA 0.095 nan 4.420 nan 0.000 0.272 286 P C -0.116 177.061 177.300 -0.205 0.000 1.230 286 P CA 0.033 62.758 63.100 -0.624 0.000 0.788 286 P CB 0.039 31.171 31.700 -0.947 0.000 0.949 287 N N 0.477 119.143 118.700 -0.056 0.000 2.288 287 N HA 0.097 4.836 4.740 -0.002 0.000 0.237 287 N C 1.061 176.557 175.510 -0.023 0.000 1.311 287 N CA 0.042 53.083 53.050 -0.015 0.000 0.909 287 N CB -0.549 37.954 38.487 0.028 0.000 1.167 287 N HN 0.330 nan 8.380 nan 0.000 0.476 288 A N -0.007 122.807 122.820 -0.011 0.000 1.940 288 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 288 A C 2.208 179.798 177.584 0.010 0.000 1.176 288 A CA 2.326 54.359 52.037 -0.007 0.000 0.631 288 A CB -1.565 17.434 19.000 -0.003 0.000 0.814 288 A HN 0.899 nan 8.150 nan 0.000 0.446 289 A N -0.182 122.650 122.820 0.020 0.000 1.883 289 A HA 0.111 4.429 4.320 -0.002 0.000 0.217 289 A C 2.534 180.142 177.584 0.041 0.000 1.186 289 A CA 2.332 54.385 52.037 0.027 0.000 0.624 289 A CB -1.071 17.949 19.000 0.033 0.000 0.822 289 A HN 1.097 nan 8.150 nan 0.000 0.444 290 A N -0.310 122.548 122.820 0.063 0.000 1.873 290 A HA -0.004 4.315 4.320 -0.002 0.000 0.215 290 A C 2.188 179.895 177.584 0.205 0.000 1.186 290 A CA 1.448 53.559 52.037 0.124 0.000 0.616 290 A CB -0.647 18.460 19.000 0.179 0.000 0.823 290 A HN 0.468 nan 8.150 nan 0.000 0.442 291 L N -0.637 120.677 121.223 0.153 0.000 2.042 291 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 291 L C 2.615 179.539 176.870 0.090 0.000 1.076 291 L CA 1.827 56.748 54.840 0.136 0.000 0.749 291 L CB -0.723 41.329 42.059 -0.010 0.000 0.893 291 L HN 0.487 nan 8.230 nan 0.000 0.432 292 E N 0.185 120.411 120.200 0.044 0.000 2.106 292 E HA -0.187 4.161 4.350 -0.002 0.000 0.192 292 E C 2.322 178.927 176.600 0.008 0.000 0.984 292 E CA 1.061 57.474 56.400 0.021 0.000 0.806 292 E CB -0.173 29.534 29.700 0.011 0.000 0.750 292 E HN 0.494 nan 8.360 nan 0.000 0.458 293 A N 1.569 124.389 122.820 0.001 0.000 1.933 293 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 293 A C 2.383 179.923 177.584 -0.073 0.000 1.175 293 A CA 1.667 53.681 52.037 -0.038 0.000 0.628 293 A CB -0.571 18.401 19.000 -0.047 0.000 0.814 293 A HN 0.292 nan 8.150 nan 0.000 0.444 294 A N -0.678 122.105 122.820 -0.063 0.000 1.873 294 A HA -0.190 4.129 4.320 -0.002 0.000 0.215 294 A C 2.133 179.693 177.584 -0.039 0.000 1.186 294 A CA 1.539 53.516 52.037 -0.100 0.000 0.616 294 A CB -0.557 18.434 19.000 -0.015 0.000 0.823 294 A HN 0.633 nan 8.150 nan 0.000 0.442 295 Q N -0.854 118.953 119.800 0.011 0.000 2.119 295 Q HA -0.191 4.148 4.340 -0.002 0.000 0.201 295 Q C 1.709 177.706 176.000 -0.006 0.000 0.972 295 Q CA 1.347 57.159 55.803 0.015 0.000 0.847 295 Q CB -0.242 28.514 28.738 0.030 0.000 0.903 295 Q HN 0.704 nan 8.270 nan 0.000 0.433 296 D N 0.948 121.338 120.400 -0.017 0.000 2.117 296 D HA -0.157 4.482 4.640 -0.002 0.000 0.197 296 D C 1.810 178.090 176.300 -0.032 0.000 0.987 296 D CA 0.617 54.605 54.000 -0.021 0.000 0.829 296 D CB -0.011 40.775 40.800 -0.023 0.000 0.961 296 D HN 0.120 nan 8.370 nan 0.000 0.460 297 L N 0.430 121.613 121.223 -0.065 0.000 2.017 297 L HA -0.041 4.297 4.340 -0.002 0.000 0.208 297 L C 2.316 179.167 176.870 -0.030 0.000 1.073 297 L CA 1.419 56.208 54.840 -0.085 0.000 0.745 297 L CB -0.533 41.393 42.059 -0.222 0.000 0.894 297 L HN 0.106 nan 8.230 nan 0.000 0.432 298 I N -0.938 119.593 120.570 -0.065 0.000 2.179 298 I HA -0.245 3.924 4.170 -0.002 0.000 0.242 298 I C 1.742 177.798 176.117 -0.101 0.000 1.088 298 I CA 0.678 61.912 61.300 -0.109 0.000 1.357 298 I CB -0.320 37.602 38.000 -0.129 0.000 1.051 298 I HN 0.431 nan 8.210 nan 0.000 0.409 302 V N 0.688 120.525 119.914 -0.128 0.000 2.323 302 V HA -0.163 3.956 4.120 -0.002 0.000 0.244 302 V C 2.481 178.498 176.094 -0.127 0.000 1.041 302 V CA 2.255 64.500 62.300 -0.092 0.000 1.025 302 V CB -0.635 31.190 31.823 0.003 0.000 0.656 302 V HN 0.358 nan 8.190 nan 0.000 0.451 303 V N 0.027 119.868 119.914 -0.122 0.000 2.332 303 V HA -0.208 3.910 4.120 -0.002 0.000 0.248 303 V C 2.358 178.322 176.094 -0.217 0.000 1.055 303 V CA 1.816 64.037 62.300 -0.130 0.000 1.038 303 V CB -0.595 31.171 31.823 -0.096 0.000 0.651 303 V HN 0.564 nan 8.190 nan 0.000 0.450 304 E N -0.288 119.705 120.200 -0.345 0.000 2.502 304 E HA 0.135 4.484 4.350 -0.002 0.000 0.194 304 E C 1.791 177.944 176.600 -0.746 0.000 1.062 304 E CA 0.814 56.868 56.400 -0.576 0.000 0.867 304 E CB 0.146 29.365 29.700 -0.803 0.000 0.888 304 E HN 0.682 nan 8.360 nan 0.000 0.510 305 G N 0.919 109.412 108.800 -0.511 0.000 2.136 305 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.242 305 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.242 305 G C 0.666 175.352 174.900 -0.356 0.000 0.989 305 G CA 0.432 45.305 45.100 -0.377 0.000 0.682 305 G HN 0.414 nan 8.290 nan 0.000 0.522 306 Y N -1.385 118.727 120.300 -0.313 0.000 2.490 306 Y HA 0.510 5.059 4.550 -0.001 0.000 0.285 306 Y C 1.314 177.121 175.900 -0.154 0.000 1.117 306 Y CA 0.300 58.207 58.100 -0.322 0.000 1.262 306 Y CB 0.514 38.524 38.460 -0.750 0.000 1.043 306 Y HN 0.345 nan 8.280 nan 0.000 0.553 307 L N 0.248 121.461 121.223 -0.015 0.000 2.431 307 L HA 0.382 4.720 4.340 -0.002 0.000 0.266 307 L C 0.029 176.916 176.870 0.028 0.000 0.978 307 L CA -0.851 53.993 54.840 0.006 0.000 0.822 307 L CB 1.586 43.602 42.059 -0.072 0.000 1.310 307 L HN 0.005 nan 8.230 nan 0.000 0.409 308 T N 2.042 116.649 114.554 0.088 0.000 2.932 308 T HA 0.251 4.600 4.350 -0.002 0.000 0.312 308 T C -1.817 172.999 174.700 0.193 0.000 1.071 308 T CA -0.763 61.400 62.100 0.104 0.000 1.128 308 T CB 0.529 69.455 68.868 0.097 0.000 0.984 308 T HN 0.644 nan 8.240 nan 0.000 0.549 309 P HA -0.075 nan 4.420 nan 0.000 0.222 309 P C 0.640 178.004 177.300 0.107 0.000 1.147 309 P CA 0.838 64.023 63.100 0.143 0.000 0.790 309 P CB 0.015 31.751 31.700 0.059 0.000 0.780 310 N N -0.377 118.365 118.700 0.070 0.000 2.376 310 N HA -0.039 4.700 4.740 -0.002 0.000 0.249 310 N C 0.331 175.830 175.510 -0.018 0.000 1.140 310 N CA -0.884 52.153 53.050 -0.021 0.000 0.870 310 N CB -1.238 37.250 38.487 0.001 0.000 1.124 310 N HN 0.217 nan 8.380 nan 0.000 0.505 311 Y N -0.166 120.172 120.300 0.063 0.000 2.607 311 Y HA 0.331 4.880 4.550 -0.002 0.000 0.348 311 Y C 0.089 176.059 175.900 0.116 0.000 1.261 311 Y CA -1.294 56.871 58.100 0.108 0.000 1.480 311 Y CB 0.381 38.900 38.460 0.100 0.000 1.358 311 Y HN -0.001 nan 8.280 nan 0.000 0.630 312 L N 4.912 126.306 121.223 0.286 0.000 2.296 312 L HA 0.503 4.842 4.340 -0.002 0.000 0.286 312 L C -1.238 175.746 176.870 0.191 0.000 1.023 312 L CA -0.966 53.938 54.840 0.107 0.000 0.812 312 L CB 1.132 43.223 42.059 0.053 0.000 1.223 312 L HN 0.852 nan 8.230 nan 0.000 0.421 313 L N 7.050 128.340 121.223 0.112 0.000 2.309 313 L HA 0.812 5.151 4.340 -0.002 0.000 0.282 313 L C -0.463 176.408 176.870 0.003 0.000 1.036 313 L CA -0.104 54.825 54.840 0.149 0.000 0.806 313 L CB 1.221 43.405 42.059 0.208 0.000 1.220 313 L HN 0.867 nan 8.230 nan 0.000 0.429 314 M N 2.725 122.312 119.600 -0.021 0.000 2.773 314 M HA 0.729 5.208 4.480 -0.002 0.000 0.270 314 M C -0.463 175.810 176.300 -0.045 0.000 1.238 314 M CA -0.651 54.607 55.300 -0.070 0.000 0.832 314 M CB 1.274 33.780 32.600 -0.157 0.000 1.672 314 M HN 0.623 nan 8.290 nan 0.000 0.480 315 G N -0.685 108.086 108.800 -0.048 0.000 2.504 315 G HA2 0.336 4.295 3.960 -0.002 0.000 0.288 315 G HA3 0.336 4.295 3.960 -0.002 0.000 0.288 315 G C 0.090 175.013 174.900 0.039 0.000 1.182 315 G CA -0.320 44.769 45.100 -0.019 0.000 0.894 315 G HN 1.061 nan 8.290 nan 0.000 0.521 316 H N -0.170 118.882 119.070 -0.030 0.000 2.357 316 H HA -0.232 4.322 4.556 -0.002 0.000 0.296 316 H C 2.643 177.969 175.328 -0.003 0.000 1.108 316 H CA 1.801 57.858 56.048 0.015 0.000 1.273 316 H CB 0.345 30.149 29.762 0.069 0.000 1.367 316 H HN 0.530 nan 8.280 nan 0.000 0.498 317 S N -0.345 115.397 115.700 0.070 0.000 2.515 317 S HA -0.086 4.383 4.470 -0.002 0.000 0.231 317 S C 1.339 175.911 174.600 -0.046 0.000 0.987 317 S CA 0.898 59.088 58.200 -0.017 0.000 0.936 317 S CB 0.167 63.347 63.200 -0.034 0.000 0.766 317 S HN 0.387 nan 8.310 nan 0.000 0.528 318 D N 2.175 122.538 120.400 -0.062 0.000 2.348 318 D HA 0.021 4.660 4.640 -0.002 0.000 0.216 318 D C 0.880 177.094 176.300 -0.144 0.000 0.970 318 D CA 0.520 54.456 54.000 -0.107 0.000 0.889 318 D CB -0.195 40.530 40.800 -0.125 0.000 0.912 318 D HN 0.547 nan 8.370 nan 0.000 0.524 319 V N 0.372 120.185 119.914 -0.169 0.000 2.655 319 V HA -0.016 4.103 4.120 -0.002 0.000 0.300 319 V C 2.087 178.164 176.094 -0.029 0.000 1.044 319 V CA -0.542 61.611 62.300 -0.244 0.000 1.095 319 V CB 0.879 32.485 31.823 -0.362 0.000 0.952 319 V HN 0.009 nan 8.190 nan 0.000 0.485 320 V N 1.810 121.752 119.914 0.047 0.000 2.568 320 V HA -0.246 3.873 4.120 -0.002 0.000 0.253 320 V C 1.962 178.126 176.094 0.117 0.000 1.072 320 V CA 2.235 64.585 62.300 0.083 0.000 1.084 320 V CB -1.933 29.952 31.823 0.103 0.000 0.676 320 V HN 1.083 nan 8.190 nan 0.000 0.469 321 N N 0.457 119.269 118.700 0.188 0.000 2.550 321 N HA 0.088 4.827 4.740 -0.002 0.000 0.186 321 N C 0.624 176.212 175.510 0.130 0.000 1.110 321 N CA 0.377 53.527 53.050 0.168 0.000 0.912 321 N CB -0.291 38.325 38.487 0.215 0.000 0.968 321 N HN 0.567 nan 8.380 nan 0.000 0.448 322 I N 1.806 122.439 120.570 0.106 0.000 2.307 322 I HA 0.127 4.296 4.170 -0.002 0.000 0.289 322 I C -0.311 175.846 176.117 0.066 0.000 1.021 322 I CA -1.129 60.217 61.300 0.076 0.000 1.224 322 I CB 1.278 39.303 38.000 0.042 0.000 1.376 322 I HN 0.133 nan 8.210 nan 0.000 0.470 323 L N 8.157 129.434 121.223 0.091 0.000 2.628 323 L HA 0.017 4.356 4.340 -0.002 0.000 0.274 323 L C 0.368 177.323 176.870 0.141 0.000 1.209 323 L CA 1.024 55.938 54.840 0.124 0.000 0.930 323 L CB -0.007 42.142 42.059 0.150 0.000 1.183 323 L HN 0.793 nan 8.230 nan 0.000 0.492 324 S N 3.925 119.644 115.700 0.032 0.000 2.638 324 S HA 0.741 5.210 4.470 -0.002 0.000 0.274 324 S C -2.972 171.214 174.600 -0.690 0.000 1.157 324 S CA -1.635 56.408 58.200 -0.261 0.000 0.826 324 S CB 1.550 64.646 63.200 -0.172 0.000 1.139 324 S HN 0.383 nan 8.310 nan 0.000 0.474 325 P HA 0.288 nan 4.420 nan 0.000 0.263 325 P C 1.104 178.204 177.300 -0.333 0.000 1.175 325 P CA 1.948 64.519 63.100 -0.881 0.000 0.761 325 P CB 0.068 31.443 31.700 -0.542 0.000 0.794 326 G N 1.692 110.396 108.800 -0.160 0.000 2.284 326 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.230 326 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.230 326 G C 0.059 174.941 174.900 -0.031 0.000 1.021 326 G CA -0.402 44.656 45.100 -0.070 0.000 0.619 326 G HN 0.575 nan 8.290 nan 0.000 0.510 327 Q N 0.451 120.237 119.800 -0.025 0.000 2.327 327 Q HA 0.608 4.947 4.340 -0.002 0.000 0.254 327 Q C 1.713 177.736 176.000 0.038 0.000 0.952 327 Q CA 0.047 55.859 55.803 0.014 0.000 0.884 327 Q CB 1.354 30.109 28.738 0.029 0.000 1.224 327 Q HN 0.597 nan 8.270 nan 0.000 0.422 328 A N 2.874 125.705 122.820 0.017 0.000 1.903 328 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 328 A C 1.808 179.380 177.584 -0.019 0.000 1.191 328 A CA 1.943 53.982 52.037 0.003 0.000 0.638 328 A CB -0.570 18.431 19.000 0.003 0.000 0.823 328 A HN 0.734 nan 8.150 nan 0.000 0.451 329 L N -1.927 119.287 121.223 -0.016 0.000 2.083 329 L HA -0.116 4.222 4.340 -0.002 0.000 0.209 329 L C 2.267 179.049 176.870 -0.146 0.000 1.083 329 L CA 2.323 57.118 54.840 -0.076 0.000 0.752 329 L CB -0.917 41.116 42.059 -0.043 0.000 0.899 329 L HN 0.515 nan 8.230 nan 0.000 0.433 330 Y N 0.349 120.553 120.300 -0.159 0.000 2.145 330 Y HA -0.270 4.279 4.550 -0.002 0.000 0.286 330 Y C 2.402 178.133 175.900 -0.282 0.000 1.145 330 Y CA 2.023 60.011 58.100 -0.187 0.000 1.148 330 Y CB -0.159 38.252 38.460 -0.083 0.000 0.981 330 Y HN 0.349 nan 8.280 nan 0.000 0.507 331 N N 0.593 119.303 118.700 0.016 0.000 2.104 331 N HA -0.217 4.521 4.740 -0.002 0.000 0.190 331 N C 1.901 177.260 175.510 -0.251 0.000 1.024 331 N CA 1.987 54.994 53.050 -0.072 0.000 0.853 331 N CB -0.449 38.027 38.487 -0.018 0.000 1.008 331 N HN 0.461 nan 8.380 nan 0.000 0.424 332 I N 1.491 121.892 120.570 -0.281 0.000 2.202 332 I HA -0.187 3.982 4.170 -0.002 0.000 0.242 332 I C 2.207 177.878 176.117 -0.744 0.000 1.091 332 I CA 0.840 61.938 61.300 -0.336 0.000 1.368 332 I CB -0.359 37.514 38.000 -0.212 0.000 1.058 332 I HN 0.096 nan 8.210 nan 0.000 0.410 333 I N -0.650 119.259 120.570 -1.103 0.000 2.614 333 I HA -0.168 4.001 4.170 -0.002 0.000 0.258 333 I C 2.494 177.799 176.117 -1.352 0.000 1.189 333 I CA 1.465 61.769 61.300 -1.660 0.000 1.462 333 I CB -0.574 36.639 38.000 -1.312 0.000 1.092 333 I HN 0.178 nan 8.210 nan 0.000 0.442 334 S N 0.926 115.775 115.700 -1.419 0.000 2.547 334 S HA -0.104 4.365 4.470 -0.002 0.000 0.235 334 S C 1.782 175.995 174.600 -0.645 0.000 0.980 334 S CA 1.034 58.172 58.200 -1.770 0.000 0.941 334 S CB -1.097 61.477 63.200 -1.044 0.000 0.763 334 S HN 0.732 nan 8.310 nan 0.000 0.532 335 T N -3.636 110.699 114.554 -0.365 0.000 3.069 335 T HA 0.253 4.602 4.350 -0.002 0.000 0.252 335 T C 0.125 174.968 174.700 0.239 0.000 1.053 335 T CA -0.730 61.363 62.100 -0.012 0.000 0.964 335 T CB -0.330 68.558 68.868 0.034 0.000 1.005 335 T HN 0.347 nan 8.240 nan 0.000 0.532 336 W N 3.579 124.846 121.300 -0.056 0.000 2.161 336 W HA 0.471 5.130 4.660 -0.002 0.000 0.344 336 W C -2.179 174.426 176.519 0.143 0.000 1.262 336 W CA -2.905 54.462 57.345 0.037 0.000 1.270 336 W CB -0.252 29.219 29.460 0.017 0.000 1.126 336 W HN 0.001 nan 8.180 nan 0.000 0.598 337 P HA -0.063 nan 4.420 nan 0.000 0.269 337 P C -0.011 177.439 177.300 0.251 0.000 1.215 337 P CA 0.785 64.036 63.100 0.251 0.000 0.780 337 P CB 0.584 32.420 31.700 0.226 0.000 0.898 338 H N -2.095 116.832 119.070 -0.239 0.000 3.395 338 H HA -0.200 4.355 4.556 -0.002 0.000 0.222 338 H C -0.041 175.134 175.328 -0.256 0.000 1.099 338 H CA 0.463 56.299 56.048 -0.354 0.000 1.182 338 H CB -1.902 27.796 29.762 -0.106 0.000 1.188 338 H HN 0.404 nan 8.280 nan 0.000 0.317 339 F N 3.339 123.203 119.950 -0.142 0.000 2.490 339 F HA 0.180 4.706 4.527 -0.002 0.000 0.357 339 F C 1.046 176.897 175.800 0.085 0.000 1.166 339 F CA 0.331 58.342 58.000 0.019 0.000 1.116 339 F CB 0.153 39.197 39.000 0.073 0.000 1.171 339 F HN 0.027 nan 8.300 nan 0.000 0.576 340 K N 3.852 123.986 120.400 -0.444 0.000 3.035 340 K HA -0.299 4.020 4.320 -0.002 0.000 0.262 340 K C -0.758 175.858 176.600 0.027 0.000 1.024 340 K CA 1.398 57.517 56.287 -0.279 0.000 0.748 340 K CB -2.068 30.179 32.500 -0.422 0.000 1.247 340 K HN 1.052 nan 8.250 nan 0.000 0.482 341 H N 0.000 119.045 119.070 -0.041 0.000 2.539 341 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 341 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 341 H CB 0.000 29.763 29.762 0.002 0.000 1.292 341 H HN 0.000 nan 8.280 nan 0.000 0.496