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 1ueb_1_B DATA FIRST_RESID 201 DATA SEQUENCE MISVTDLRPG TKVKMDGGLW ECVEYQHQKL GRGGAKVVAK FKNLETGATV DATA SEQUENCE ERTFNSGEKL EDIYVETREL QYLYPEGEEM VFMDLETYEQ FAVPRSRVVG DATA SEQUENCE AEFFKEGMTA LGDMYEGQPI KVTPPTVVEL KVVDTPPGXX XXXXSGGSKP DATA SEQUENCE ATLETGAVVQ VPLFVEPGEV IKVDTRTGEY VGRA 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.288 176.300 -0.019 0.000 1.140 201 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 201 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 202 I N 0.529 121.078 120.570 -0.036 0.000 2.686 202 I HA 0.530 4.700 4.170 0.000 0.000 0.295 202 I C -0.305 175.767 176.117 -0.075 0.000 1.114 202 I CA -0.253 61.019 61.300 -0.047 0.000 1.038 202 I CB 2.135 40.111 38.000 -0.039 0.000 1.238 202 I HN 0.805 nan 8.210 nan 0.000 0.420 203 S N 4.521 120.177 115.700 -0.073 0.000 2.549 203 S HA 0.119 4.589 4.470 0.000 0.000 0.279 203 S C 1.338 175.868 174.600 -0.117 0.000 1.321 203 S CA -0.183 57.965 58.200 -0.088 0.000 1.054 203 S CB 1.237 64.397 63.200 -0.066 0.000 0.899 203 S HN 0.594 nan 8.310 nan 0.000 0.497 204 V N 3.017 122.836 119.914 -0.159 0.000 2.688 204 V HA -0.095 4.025 4.120 0.000 0.000 0.256 204 V C 2.206 178.268 176.094 -0.054 0.000 1.084 204 V CA 2.125 64.319 62.300 -0.176 0.000 1.103 204 V CB -2.264 29.390 31.823 -0.282 0.000 0.688 204 V HN 1.015 nan 8.190 nan 0.000 0.480 205 T N -3.473 111.023 114.554 -0.097 0.000 3.085 205 T HA -0.050 4.300 4.350 0.000 0.000 0.263 205 T C 1.226 175.876 174.700 -0.083 0.000 1.127 205 T CA 1.115 63.151 62.100 -0.107 0.000 1.103 205 T CB -0.389 68.327 68.868 -0.254 0.000 0.921 205 T HN 0.517 nan 8.240 nan 0.000 0.510 206 D N 0.700 121.025 120.400 -0.125 0.000 2.349 206 D HA 0.275 4.915 4.640 0.000 0.000 0.214 206 D C 0.486 176.634 176.300 -0.254 0.000 1.063 206 D CA -0.095 53.802 54.000 -0.172 0.000 0.847 206 D CB 0.106 40.844 40.800 -0.103 0.000 0.933 206 D HN 0.429 nan 8.370 nan 0.000 0.513 207 L N 1.441 122.510 121.223 -0.257 0.000 2.485 207 L HA 0.130 4.471 4.340 0.000 0.000 0.275 207 L C 0.733 177.292 176.870 -0.517 0.000 1.207 207 L CA 0.446 55.143 54.840 -0.239 0.000 0.855 207 L CB 0.430 42.459 42.059 -0.049 0.000 1.114 207 L HN -0.241 nan 8.230 nan 0.000 0.485 208 R N 2.133 122.451 120.500 -0.304 0.000 2.739 208 R HA 0.411 4.751 4.340 0.000 0.000 0.271 208 R C -2.702 173.522 176.300 -0.126 0.000 1.010 208 R CA -2.328 53.603 56.100 -0.280 0.000 0.897 208 R CB 1.250 31.409 30.300 -0.234 0.000 1.236 208 R HN 0.183 nan 8.270 nan 0.000 0.466 209 P HA 0.092 nan 4.420 nan 0.000 0.263 209 P C 0.604 177.882 177.300 -0.037 0.000 1.195 209 P CA 1.229 64.299 63.100 -0.050 0.000 0.762 209 P CB 0.407 32.092 31.700 -0.025 0.000 0.799 210 G N 1.801 110.589 108.800 -0.020 0.000 2.352 210 G HA2 -0.172 3.788 3.960 0.000 0.000 0.204 210 G HA3 -0.172 3.788 3.960 0.000 0.000 0.204 210 G C 0.242 175.148 174.900 0.010 0.000 1.004 210 G CA -0.297 44.800 45.100 -0.006 0.000 0.648 210 G HN 0.540 nan 8.290 nan 0.000 0.491 211 T N 2.690 117.249 114.554 0.008 0.000 2.888 211 T HA 0.467 4.818 4.350 0.000 0.000 0.301 211 T C 0.214 174.971 174.700 0.095 0.000 1.001 211 T CA 0.471 62.594 62.100 0.038 0.000 1.147 211 T CB 1.200 70.084 68.868 0.025 0.000 0.931 211 T HN 0.378 nan 8.240 nan 0.000 0.541 212 K N 2.029 122.482 120.400 0.087 0.000 2.182 212 K HA 0.703 5.023 4.320 0.000 0.000 0.262 212 K C -0.377 176.286 176.600 0.105 0.000 0.957 212 K CA -0.853 55.493 56.287 0.099 0.000 0.842 212 K CB 1.734 34.245 32.500 0.019 0.000 1.099 212 K HN 0.489 nan 8.250 nan 0.000 0.438 213 V N -1.327 118.668 119.914 0.134 0.000 3.181 213 V HA 0.551 4.672 4.120 0.000 0.000 0.308 213 V C -1.304 174.846 176.094 0.094 0.000 1.214 213 V CA -1.152 61.200 62.300 0.087 0.000 1.053 213 V CB 1.931 33.786 31.823 0.054 0.000 1.069 213 V HN 0.731 nan 8.190 nan 0.000 0.441 214 K N 2.010 122.446 120.400 0.059 0.000 2.307 214 K HA 0.813 5.133 4.320 0.000 0.000 0.263 214 K C -1.135 175.514 176.600 0.082 0.000 0.973 214 K CA -0.613 55.724 56.287 0.083 0.000 0.846 214 K CB 1.335 33.862 32.500 0.046 0.000 1.100 214 K HN 0.895 nan 8.250 nan 0.000 0.438 215 M N 2.993 122.701 119.600 0.179 0.000 2.433 215 M HA 0.188 4.669 4.480 0.000 0.000 0.290 215 M C -0.959 175.449 176.300 0.180 0.000 1.173 215 M CA -0.630 54.697 55.300 0.045 0.000 0.905 215 M CB 2.140 34.569 32.600 -0.286 0.000 1.692 215 M HN 0.662 nan 8.290 nan 0.000 0.462 216 D N 1.845 122.293 120.400 0.081 0.000 2.737 216 D HA -0.154 4.486 4.640 0.000 0.000 0.233 216 D C 1.006 177.385 176.300 0.131 0.000 1.155 216 D CA 2.008 56.068 54.000 0.099 0.000 0.667 216 D CB -1.115 39.746 40.800 0.101 0.000 1.060 216 D HN 1.185 nan 8.370 nan 0.000 0.427 217 G N -2.083 106.780 108.800 0.104 0.000 2.184 217 G HA2 -0.159 3.801 3.960 0.000 0.000 0.264 217 G HA3 -0.159 3.801 3.960 0.000 0.000 0.264 217 G C 0.626 175.553 174.900 0.044 0.000 0.975 217 G CA 0.359 45.500 45.100 0.068 0.000 0.642 217 G HN 0.987 nan 8.290 nan 0.000 0.536 218 G N -0.910 107.955 108.800 0.110 0.000 2.537 218 G HA2 0.719 4.679 3.960 0.000 0.000 0.323 218 G HA3 0.719 4.679 3.960 0.000 0.000 0.323 218 G C -0.419 174.353 174.900 -0.213 0.000 1.207 218 G CA -1.080 43.947 45.100 -0.122 0.000 0.976 218 G HN 0.646 nan 8.290 nan 0.000 0.487 219 L N -0.048 120.858 121.223 -0.528 0.000 2.313 219 L HA 0.584 4.924 4.340 0.000 0.000 0.283 219 L C -1.070 175.471 176.870 -0.549 0.000 1.013 219 L CA -0.650 53.946 54.840 -0.407 0.000 0.816 219 L CB 1.488 43.277 42.059 -0.451 0.000 1.236 219 L HN 0.530 nan 8.230 nan 0.000 0.419 220 W N 1.176 122.416 121.300 -0.101 0.000 2.975 220 W HA 0.599 5.259 4.660 0.000 0.000 0.342 220 W C -0.437 176.128 176.519 0.076 0.000 1.168 220 W CA -0.559 56.785 57.345 -0.001 0.000 1.141 220 W CB 1.416 30.879 29.460 0.005 0.000 1.445 220 W HN 0.303 nan 8.180 nan 0.000 0.560 221 E N 0.834 121.286 120.200 0.420 0.000 2.224 221 E HA 0.397 4.747 4.350 0.000 0.000 0.265 221 E C -1.028 175.747 176.600 0.292 0.000 0.878 221 E CA -0.712 55.854 56.400 0.276 0.000 0.759 221 E CB 1.840 31.613 29.700 0.121 0.000 1.164 221 E HN 0.596 nan 8.360 nan 0.000 0.414 222 C N 4.661 124.058 119.300 0.161 0.000 2.653 222 C HA 0.233 4.693 4.460 0.000 0.000 0.421 222 C C 1.458 176.380 174.990 -0.114 0.000 1.334 222 C CA 0.136 59.027 59.018 -0.212 0.000 1.885 222 C CB -0.565 27.015 27.740 -0.267 0.000 2.645 222 C HN 0.654 nan 8.230 nan 0.000 0.601 223 V N 1.586 121.409 119.914 -0.152 0.000 3.562 223 V HA 0.468 4.589 4.120 0.000 0.000 0.270 223 V C 0.275 176.332 176.094 -0.062 0.000 1.418 223 V CA 0.370 62.633 62.300 -0.061 0.000 1.033 223 V CB -0.605 31.211 31.823 -0.012 0.000 0.820 223 V HN 0.868 nan 8.190 nan 0.000 0.441 224 E N -0.111 120.025 120.200 -0.106 0.000 2.321 224 E HA 0.563 4.913 4.350 0.000 0.000 0.278 224 E C -2.214 174.375 176.600 -0.019 0.000 0.902 224 E CA -0.574 55.798 56.400 -0.047 0.000 0.758 224 E CB 2.978 32.648 29.700 -0.050 0.000 1.213 224 E HN 0.394 nan 8.360 nan 0.000 0.426 225 Y N 2.090 122.334 120.300 -0.094 0.000 2.442 225 Y HA 0.413 4.963 4.550 0.000 0.000 0.344 225 Y C -1.478 174.414 175.900 -0.014 0.000 0.976 225 Y CA -0.443 57.617 58.100 -0.067 0.000 1.040 225 Y CB 1.847 40.271 38.460 -0.060 0.000 1.228 225 Y HN 0.480 nan 8.280 nan 0.000 0.451 226 Q N 5.694 125.083 119.800 -0.686 0.000 2.263 226 Q HA 0.234 4.574 4.340 0.000 0.000 0.262 226 Q C -2.143 173.517 176.000 -0.566 0.000 0.984 226 Q CA -0.648 54.806 55.803 -0.583 0.000 0.813 226 Q CB 1.332 29.929 28.738 -0.235 0.000 1.299 226 Q HN 1.006 nan 8.270 nan 0.000 0.428 227 H N 3.418 122.098 119.070 -0.650 0.000 2.511 227 H HA 0.436 4.992 4.556 0.000 0.000 0.328 227 H C -1.420 173.814 175.328 -0.157 0.000 1.044 227 H CA -0.319 55.542 56.048 -0.312 0.000 1.212 227 H CB 1.669 31.335 29.762 -0.160 0.000 1.428 227 H HN 0.640 nan 8.280 nan 0.000 0.483 228 Q N 4.470 124.257 119.800 -0.022 0.000 2.421 228 Q HA 0.356 4.696 4.340 0.000 0.000 0.280 228 Q C -1.818 174.122 176.000 -0.101 0.000 1.085 228 Q CA -1.063 54.670 55.803 -0.117 0.000 0.807 228 Q CB 2.320 31.019 28.738 -0.066 0.000 1.405 228 Q HN 0.667 nan 8.270 nan 0.000 0.419 229 K N 3.439 123.769 120.400 -0.116 0.000 2.616 229 K HA 0.391 4.711 4.320 0.000 0.000 0.255 229 K C -1.932 174.633 176.600 -0.057 0.000 0.995 229 K CA -0.328 55.916 56.287 -0.073 0.000 0.860 229 K CB 1.015 33.460 32.500 -0.092 0.000 1.264 229 K HN 0.594 nan 8.250 nan 0.000 0.451 230 L N 4.026 125.228 121.223 -0.035 0.000 2.325 230 L HA 0.581 4.922 4.340 0.000 0.000 0.281 230 L C 0.876 177.734 176.870 -0.020 0.000 1.004 230 L CA -0.421 54.402 54.840 -0.029 0.000 0.823 230 L CB 1.398 43.441 42.059 -0.025 0.000 1.236 230 L HN 1.024 nan 8.230 nan 0.000 0.415 231 G N 2.885 111.673 108.800 -0.020 0.000 2.564 231 G HA2 -0.346 3.614 3.960 0.000 0.000 0.273 231 G HA3 -0.346 3.614 3.960 0.000 0.000 0.273 231 G C 0.500 175.394 174.900 -0.010 0.000 1.242 231 G CA 0.304 45.396 45.100 -0.014 0.000 0.951 231 G HN 0.699 nan 8.290 nan 0.000 0.564 232 R N 1.285 121.781 120.500 -0.006 0.000 2.307 232 R HA 0.303 4.643 4.340 0.000 0.000 0.199 232 R C 1.927 178.227 176.300 0.001 0.000 1.000 232 R CA 0.926 57.024 56.100 -0.002 0.000 1.023 232 R CB -0.704 29.596 30.300 -0.001 0.000 0.908 232 R HN 0.949 nan 8.270 nan 0.000 0.473 233 G N -0.144 108.656 108.800 -0.001 0.000 2.562 233 G HA2 0.254 4.214 3.960 0.000 0.000 0.233 233 G HA3 0.254 4.214 3.960 0.000 0.000 0.233 233 G C 0.234 175.140 174.900 0.009 0.000 1.266 233 G CA -0.034 45.068 45.100 0.002 0.000 0.852 233 G HN 0.284 nan 8.290 nan 0.000 0.581 234 G N -0.278 108.532 108.800 0.016 0.000 2.491 234 G HA2 0.585 4.545 3.960 0.000 0.000 0.238 234 G HA3 0.585 4.545 3.960 0.000 0.000 0.238 234 G C 0.504 175.428 174.900 0.041 0.000 1.277 234 G CA 0.368 45.486 45.100 0.029 0.000 0.851 234 G HN 1.110 nan 8.290 nan 0.000 0.573 235 A N 1.749 124.610 122.820 0.068 0.000 2.371 235 A HA 0.657 4.977 4.320 0.000 0.000 0.257 235 A C 0.356 178.020 177.584 0.133 0.000 1.089 235 A CA -0.154 51.950 52.037 0.111 0.000 0.794 235 A CB 0.629 19.753 19.000 0.208 0.000 1.029 235 A HN 0.530 nan 8.150 nan 0.000 0.488 236 K N 0.647 121.137 120.400 0.151 0.000 2.435 236 K HA 0.624 4.944 4.320 0.000 0.000 0.251 236 K C -1.597 175.099 176.600 0.160 0.000 0.954 236 K CA -0.646 55.717 56.287 0.127 0.000 0.820 236 K CB 2.191 34.727 32.500 0.061 0.000 1.292 236 K HN 0.367 nan 8.250 nan 0.000 0.436 237 V N 1.719 121.719 119.914 0.143 0.000 2.487 237 V HA 0.371 4.492 4.120 0.000 0.000 0.298 237 V C -0.616 175.560 176.094 0.137 0.000 1.028 237 V CA -0.940 61.433 62.300 0.121 0.000 0.860 237 V CB 2.005 33.929 31.823 0.169 0.000 0.991 237 V HN 0.419 nan 8.190 nan 0.000 0.427 238 V N 4.333 124.260 119.914 0.021 0.000 2.384 238 V HA 0.877 4.997 4.120 0.000 0.000 0.287 238 V C 0.208 176.305 176.094 0.007 0.000 1.020 238 V CA -0.272 62.025 62.300 -0.004 0.000 0.850 238 V CB 1.529 33.320 31.823 -0.053 0.000 0.987 238 V HN 1.006 nan 8.190 nan 0.000 0.436 239 A N 4.912 127.774 122.820 0.070 0.000 2.449 239 A HA 0.811 5.132 4.320 0.000 0.000 0.302 239 A C -0.773 176.726 177.584 -0.142 0.000 1.048 239 A CA -0.808 51.201 52.037 -0.046 0.000 0.708 239 A CB 1.772 20.748 19.000 -0.039 0.000 1.274 239 A HN 0.710 nan 8.150 nan 0.000 0.410 240 K N 1.305 121.537 120.400 -0.280 0.000 2.164 240 K HA 0.729 5.049 4.320 0.000 0.000 0.258 240 K C -1.776 174.614 176.600 -0.351 0.000 0.951 240 K CA -0.330 55.865 56.287 -0.154 0.000 0.844 240 K CB 0.751 33.213 32.500 -0.062 0.000 1.099 240 K HN 0.512 nan 8.250 nan 0.000 0.435 241 F N 2.020 121.984 119.950 0.024 0.000 2.576 241 F HA 0.389 4.917 4.527 0.001 0.000 0.313 241 F C -0.405 175.546 175.800 0.251 0.000 1.078 241 F CA -0.887 57.179 58.000 0.110 0.000 0.921 241 F CB 1.812 40.830 39.000 0.031 0.000 1.232 241 F HN 0.375 nan 8.300 nan 0.000 0.459 242 K N 1.156 121.846 120.400 0.483 0.000 2.270 242 K HA 0.421 4.742 4.320 0.000 0.000 0.255 242 K C -0.878 175.935 176.600 0.354 0.000 0.936 242 K CA -0.883 55.628 56.287 0.373 0.000 0.809 242 K CB 1.869 34.474 32.500 0.175 0.000 1.131 242 K HN 0.561 nan 8.250 nan 0.000 0.427 243 N N 3.079 121.846 118.700 0.112 0.000 2.492 243 N HA 0.027 4.767 4.740 0.000 0.000 0.260 243 N C 0.423 175.788 175.510 -0.242 0.000 1.215 243 N CA -0.047 52.759 53.050 -0.408 0.000 0.923 243 N CB 0.663 38.739 38.487 -0.685 0.000 1.092 243 N HN 0.688 nan 8.380 nan 0.000 0.448 244 L N 2.158 123.195 121.223 -0.309 0.000 2.509 244 L HA 0.063 4.403 4.340 0.000 0.000 0.222 244 L C 1.406 178.150 176.870 -0.211 0.000 1.123 244 L CA 0.670 55.383 54.840 -0.212 0.000 0.856 244 L CB 0.065 41.992 42.059 -0.220 0.000 0.985 244 L HN 0.624 nan 8.230 nan 0.000 0.456 245 E N -1.226 118.819 120.200 -0.258 0.000 2.399 245 E HA 0.041 4.391 4.350 0.000 0.000 0.206 245 E C 0.837 177.333 176.600 -0.173 0.000 0.812 245 E CA 0.441 56.719 56.400 -0.203 0.000 1.138 245 E CB 0.712 30.286 29.700 -0.210 0.000 1.140 245 E HN 0.355 nan 8.360 nan 0.000 0.536 246 T N -2.723 111.706 114.554 -0.208 0.000 2.889 246 T HA 0.457 4.807 4.350 0.000 0.000 0.278 246 T C 1.087 175.719 174.700 -0.112 0.000 0.995 246 T CA -0.262 61.750 62.100 -0.147 0.000 0.966 246 T CB 1.532 70.307 68.868 -0.154 0.000 1.237 246 T HN 0.013 nan 8.240 nan 0.000 0.591 247 G N -0.609 108.155 108.800 -0.061 0.000 3.189 247 G HA2 0.503 4.464 3.960 0.000 0.000 0.225 247 G HA3 0.503 4.464 3.960 0.000 0.000 0.225 247 G C 0.541 175.452 174.900 0.018 0.000 1.159 247 G CA -0.004 45.084 45.100 -0.020 0.000 0.763 247 G HN 1.089 nan 8.290 nan 0.000 0.549 248 A N 0.617 123.445 122.820 0.013 0.000 2.386 248 A HA 0.653 4.973 4.320 0.000 0.000 0.248 248 A C 0.710 178.457 177.584 0.272 0.000 1.082 248 A CA 0.523 52.633 52.037 0.122 0.000 0.789 248 A CB 0.323 19.408 19.000 0.142 0.000 1.025 248 A HN 0.610 nan 8.150 nan 0.000 0.490 249 T N -2.065 112.676 114.554 0.313 0.000 2.906 249 T HA 0.677 5.027 4.350 0.000 0.000 0.295 249 T C -0.828 174.017 174.700 0.241 0.000 1.075 249 T CA -0.596 61.706 62.100 0.337 0.000 1.005 249 T CB 1.343 70.319 68.868 0.181 0.000 1.136 249 T HN 1.742 nan 8.240 nan 0.000 0.498 250 V N 0.291 120.277 119.914 0.120 0.000 2.969 250 V HA 0.643 4.763 4.120 0.000 0.000 0.304 250 V C -1.665 174.443 176.094 0.023 0.000 1.192 250 V CA -0.637 61.633 62.300 -0.050 0.000 0.962 250 V CB 1.984 33.575 31.823 -0.386 0.000 1.045 250 V HN 1.183 nan 8.190 nan 0.000 0.428 251 E N 5.745 125.939 120.200 -0.010 0.000 2.158 251 E HA 0.619 4.969 4.350 0.000 0.000 0.271 251 E C -1.041 175.515 176.600 -0.072 0.000 0.911 251 E CA -0.844 55.560 56.400 0.006 0.000 0.767 251 E CB 1.235 30.923 29.700 -0.019 0.000 1.120 251 E HN 0.598 nan 8.360 nan 0.000 0.405 252 R N 2.287 122.742 120.500 -0.075 0.000 2.803 252 R HA 0.472 4.812 4.340 0.000 0.000 0.276 252 R C -0.956 175.041 176.300 -0.504 0.000 0.978 252 R CA -0.797 55.080 56.100 -0.373 0.000 0.939 252 R CB 2.154 32.099 30.300 -0.593 0.000 1.179 252 R HN 0.474 nan 8.270 nan 0.000 0.472 253 T N 2.873 117.062 114.554 -0.609 0.000 2.786 253 T HA 0.604 4.954 4.350 0.000 0.000 0.283 253 T C -0.721 173.663 174.700 -0.526 0.000 0.992 253 T CA -0.308 61.548 62.100 -0.406 0.000 0.954 253 T CB 0.406 69.155 68.868 -0.198 0.000 0.934 253 T HN 0.213 nan 8.240 nan 0.000 0.440 254 F N 1.517 121.475 119.950 0.013 0.000 2.598 254 F HA 0.496 5.023 4.527 0.000 0.000 0.327 254 F C 0.738 176.543 175.800 0.009 0.000 1.057 254 F CA -1.355 56.651 58.000 0.010 0.000 0.957 254 F CB 1.214 40.227 39.000 0.021 0.000 1.278 254 F HN 0.304 nan 8.300 nan 0.000 0.484 255 N N 0.235 119.067 118.700 0.220 0.000 2.518 255 N HA 0.071 4.811 4.740 0.000 0.000 0.283 255 N C 0.997 176.575 175.510 0.113 0.000 1.119 255 N CA 0.248 53.373 53.050 0.126 0.000 0.983 255 N CB 1.668 40.208 38.487 0.087 0.000 1.139 255 N HN 0.754 nan 8.380 nan 0.000 0.465 256 S N 0.865 116.618 115.700 0.089 0.000 2.428 256 S HA -0.184 4.286 4.470 0.000 0.000 0.240 256 S C 1.619 176.225 174.600 0.011 0.000 1.036 256 S CA 1.454 59.678 58.200 0.041 0.000 1.009 256 S CB -0.445 62.816 63.200 0.102 0.000 0.803 256 S HN 0.701 nan 8.310 nan 0.000 0.486 257 G N 0.725 109.542 108.800 0.029 0.000 2.880 257 G HA2 0.182 4.142 3.960 0.000 0.000 0.209 257 G HA3 0.182 4.142 3.960 0.000 0.000 0.209 257 G C 0.358 175.256 174.900 -0.004 0.000 1.157 257 G CA -0.399 44.708 45.100 0.011 0.000 0.779 257 G HN 0.588 nan 8.290 nan 0.000 0.539 258 E N 0.151 120.351 120.200 0.000 0.000 2.409 258 E HA 0.394 4.744 4.350 0.000 0.000 0.257 258 E C -0.307 176.231 176.600 -0.104 0.000 1.150 258 E CA 0.370 56.753 56.400 -0.028 0.000 0.942 258 E CB 0.667 30.379 29.700 0.021 0.000 0.979 258 E HN 0.116 nan 8.360 nan 0.000 0.447 259 K N 0.977 121.308 120.400 -0.115 0.000 2.477 259 K HA 0.548 4.868 4.320 0.000 0.000 0.255 259 K C -0.924 175.581 176.600 -0.160 0.000 0.952 259 K CA -0.659 55.549 56.287 -0.132 0.000 0.826 259 K CB 1.621 34.078 32.500 -0.072 0.000 1.331 259 K HN 0.280 nan 8.250 nan 0.000 0.437 260 L N 0.715 121.842 121.223 -0.159 0.000 2.333 260 L HA 0.398 4.739 4.340 0.000 0.000 0.263 260 L C -0.297 176.534 176.870 -0.065 0.000 1.014 260 L CA -0.863 53.894 54.840 -0.138 0.000 0.820 260 L CB 2.112 44.055 42.059 -0.193 0.000 1.352 260 L HN 0.649 nan 8.230 nan 0.000 0.421 261 E N 2.430 122.608 120.200 -0.036 0.000 1.996 261 E HA 0.050 4.400 4.350 0.000 0.000 0.280 261 E C -1.025 175.588 176.600 0.021 0.000 1.092 261 E CA -0.630 55.770 56.400 0.001 0.000 0.862 261 E CB 0.435 30.146 29.700 0.019 0.000 1.066 261 E HN 0.450 nan 8.360 nan 0.000 0.396 262 D N 4.765 125.182 120.400 0.028 0.000 2.339 262 D HA 0.194 4.834 4.640 0.000 0.000 0.245 262 D C 0.525 176.877 176.300 0.086 0.000 1.115 262 D CA -0.297 53.735 54.000 0.052 0.000 0.917 262 D CB 1.233 42.061 40.800 0.046 0.000 1.192 262 D HN 0.425 nan 8.370 nan 0.000 0.428 263 I N -2.915 117.716 120.570 0.103 0.000 3.042 263 I HA 0.524 4.694 4.170 0.000 0.000 0.310 263 I C -1.627 174.613 176.117 0.206 0.000 1.117 263 I CA -1.463 59.938 61.300 0.169 0.000 1.003 263 I CB 2.274 40.345 38.000 0.119 0.000 1.228 263 I HN 0.280 nan 8.210 nan 0.000 0.443 264 Y N 3.543 123.935 120.300 0.152 0.000 2.328 264 Y HA 0.727 5.278 4.550 0.000 0.000 0.337 264 Y C -1.342 174.659 175.900 0.169 0.000 0.966 264 Y CA -0.740 57.429 58.100 0.115 0.000 1.136 264 Y CB 1.588 40.098 38.460 0.082 0.000 1.170 264 Y HN 0.417 nan 8.280 nan 0.000 0.470 265 V N 6.848 126.460 119.914 -0.504 0.000 2.443 265 V HA 0.271 4.391 4.120 0.000 0.000 0.293 265 V C -0.590 175.135 176.094 -0.616 0.000 1.021 265 V CA -1.027 61.050 62.300 -0.371 0.000 0.848 265 V CB 1.537 33.244 31.823 -0.193 0.000 0.998 265 V HN 0.782 nan 8.190 nan 0.000 0.424 266 E N 2.877 122.766 120.200 -0.518 0.000 2.216 266 E HA 0.441 4.792 4.350 0.000 0.000 0.279 266 E C -0.692 175.805 176.600 -0.171 0.000 0.997 266 E CA -0.443 55.750 56.400 -0.345 0.000 0.817 266 E CB 1.330 30.958 29.700 -0.120 0.000 1.096 266 E HN 0.646 nan 8.360 nan 0.000 0.393 267 T N 5.404 119.883 114.554 -0.124 0.000 2.744 267 T HA 0.379 4.729 4.350 0.000 0.000 0.291 267 T C -0.413 174.253 174.700 -0.056 0.000 0.957 267 T CA -0.699 61.346 62.100 -0.091 0.000 1.002 267 T CB 0.473 69.296 68.868 -0.075 0.000 0.919 267 T HN 0.292 nan 8.240 nan 0.000 0.468 268 R N 2.615 123.078 120.500 -0.062 0.000 2.670 268 R HA 0.365 4.706 4.340 0.000 0.000 0.289 268 R C -0.363 175.923 176.300 -0.023 0.000 0.965 268 R CA -0.797 55.284 56.100 -0.032 0.000 0.899 268 R CB 1.753 32.037 30.300 -0.026 0.000 1.173 268 R HN 0.661 nan 8.270 nan 0.000 0.456 269 E N 2.870 123.071 120.200 0.001 0.000 2.290 269 E HA 0.249 4.600 4.350 0.000 0.000 0.277 269 E C -0.288 176.342 176.600 0.051 0.000 1.035 269 E CA 0.031 56.444 56.400 0.022 0.000 0.873 269 E CB 0.823 30.537 29.700 0.022 0.000 1.029 269 E HN 0.223 nan 8.360 nan 0.000 0.419 270 L N 2.382 123.665 121.223 0.099 0.000 2.341 270 L HA 0.432 4.772 4.340 0.000 0.000 0.267 270 L C -0.315 176.741 176.870 0.310 0.000 1.009 270 L CA -0.920 54.040 54.840 0.200 0.000 0.819 270 L CB 1.928 44.107 42.059 0.200 0.000 1.323 270 L HN 0.454 nan 8.230 nan 0.000 0.425 271 Q N 1.122 121.123 119.800 0.334 0.000 2.333 271 Q HA 0.286 4.626 4.340 0.000 0.000 0.267 271 Q C -1.607 174.563 176.000 0.284 0.000 1.012 271 Q CA -0.750 55.230 55.803 0.295 0.000 0.824 271 Q CB 1.984 30.817 28.738 0.159 0.000 1.290 271 Q HN 0.509 nan 8.270 nan 0.000 0.449 272 Y N 5.106 125.442 120.300 0.060 0.000 2.402 272 Y HA 0.114 4.665 4.550 0.001 0.000 0.333 272 Y C -0.277 175.492 175.900 -0.218 0.000 1.076 272 Y CA 0.223 58.060 58.100 -0.438 0.000 1.299 272 Y CB 0.446 38.755 38.460 -0.252 0.000 1.197 272 Y HN 0.797 nan 8.280 nan 0.000 0.517 273 L N 6.122 126.942 121.223 -0.673 0.000 2.265 273 L HA 0.128 4.468 4.340 0.000 0.000 0.195 273 L C -0.625 175.883 176.870 -0.603 0.000 1.083 273 L CA 0.301 54.858 54.840 -0.471 0.000 0.798 273 L CB -0.082 41.843 42.059 -0.224 0.000 0.989 273 L HN 0.726 nan 8.230 nan 0.000 0.472 274 Y N -4.037 115.790 120.300 -0.789 0.000 2.814 274 Y HA 0.504 5.055 4.550 0.000 0.000 0.348 274 Y C -3.207 172.586 175.900 -0.178 0.000 1.245 274 Y CA -2.626 55.154 58.100 -0.534 0.000 1.086 274 Y CB -0.027 38.280 38.460 -0.255 0.000 1.373 274 Y HN -0.251 nan 8.280 nan 0.000 0.451 275 P HA 0.249 nan 4.420 nan 0.000 0.286 275 P C -1.223 176.199 177.300 0.203 0.000 1.269 275 P CA -0.125 63.073 63.100 0.163 0.000 0.787 275 P CB 1.263 33.064 31.700 0.169 0.000 0.920 276 E N 3.290 123.546 120.200 0.093 0.000 2.149 276 E HA 0.431 4.782 4.350 0.000 0.000 0.255 276 E C 0.696 177.343 176.600 0.079 0.000 0.888 276 E CA -0.431 56.044 56.400 0.126 0.000 0.742 276 E CB -0.018 29.724 29.700 0.072 0.000 1.164 276 E HN 0.653 nan 8.360 nan 0.000 0.422 277 G N 4.570 113.417 108.800 0.078 0.000 2.565 277 G HA2 -0.427 3.533 3.960 0.000 0.000 0.295 277 G HA3 -0.427 3.533 3.960 0.000 0.000 0.295 277 G C 0.714 175.639 174.900 0.042 0.000 1.165 277 G CA 0.543 45.673 45.100 0.050 0.000 0.977 277 G HN 0.628 nan 8.290 nan 0.000 0.546 278 E N 1.085 121.302 120.200 0.028 0.000 2.415 278 E HA 0.176 4.526 4.350 0.000 0.000 0.197 278 E C 1.084 177.691 176.600 0.011 0.000 1.007 278 E CA 0.483 56.892 56.400 0.016 0.000 0.890 278 E CB 0.098 29.801 29.700 0.006 0.000 0.891 278 E HN 0.660 nan 8.360 nan 0.000 0.496 279 E N 0.180 120.391 120.200 0.019 0.000 2.385 279 E HA 0.273 4.623 4.350 0.000 0.000 0.254 279 E C -0.376 176.236 176.600 0.021 0.000 1.228 279 E CA -0.113 56.298 56.400 0.018 0.000 0.956 279 E CB 0.984 30.701 29.700 0.029 0.000 1.116 279 E HN 0.061 nan 8.360 nan 0.000 0.507 280 M N 1.250 120.871 119.600 0.034 0.000 2.253 280 M HA 0.268 4.749 4.480 0.000 0.000 0.314 280 M C -1.198 175.117 176.300 0.024 0.000 1.019 280 M CA -0.798 54.524 55.300 0.035 0.000 0.932 280 M CB 2.071 34.629 32.600 -0.070 0.000 1.606 280 M HN 0.144 nan 8.290 nan 0.000 0.430 281 V N 4.173 123.969 119.914 -0.197 0.000 2.432 281 V HA 0.348 4.468 4.120 0.000 0.000 0.271 281 V C -0.650 175.280 176.094 -0.273 0.000 1.046 281 V CA 0.065 62.199 62.300 -0.276 0.000 0.945 281 V CB 0.090 31.466 31.823 -0.746 0.000 0.992 281 V HN 0.566 nan 8.190 nan 0.000 0.471 282 F N 4.280 124.273 119.950 0.072 0.000 2.522 282 F HA 0.683 5.211 4.527 0.000 0.000 0.324 282 F C 0.139 176.047 175.800 0.179 0.000 1.077 282 F CA -0.656 57.436 58.000 0.153 0.000 0.944 282 F CB 2.033 41.132 39.000 0.164 0.000 1.175 282 F HN 0.362 nan 8.300 nan 0.000 0.468 283 M N 3.112 122.907 119.600 0.326 0.000 2.321 283 M HA 0.293 4.773 4.480 0.000 0.000 0.315 283 M C -1.175 175.247 176.300 0.203 0.000 1.052 283 M CA -0.698 54.733 55.300 0.218 0.000 0.936 283 M CB 1.391 34.067 32.600 0.127 0.000 1.639 283 M HN 0.539 nan 8.290 nan 0.000 0.433 284 D N 4.453 124.963 120.400 0.183 0.000 2.401 284 D HA 0.084 4.724 4.640 0.000 0.000 0.254 284 D C 0.703 176.922 176.300 -0.135 0.000 1.192 284 D CA 0.153 54.214 54.000 0.101 0.000 0.885 284 D CB 0.924 41.818 40.800 0.158 0.000 1.147 284 D HN 0.785 nan 8.370 nan 0.000 0.478 285 L N 3.286 124.433 121.223 -0.127 0.000 2.549 285 L HA -0.069 4.272 4.340 0.000 0.000 0.229 285 L C 2.093 178.705 176.870 -0.431 0.000 1.158 285 L CA 0.645 55.330 54.840 -0.258 0.000 0.842 285 L CB -0.081 41.928 42.059 -0.083 0.000 0.952 285 L HN 0.565 nan 8.230 nan 0.000 0.452 286 E N -0.449 119.555 120.200 -0.326 0.000 2.228 286 E HA -0.104 4.246 4.350 0.000 0.000 0.197 286 E C 1.972 178.441 176.600 -0.219 0.000 0.909 286 E CA 1.017 57.278 56.400 -0.231 0.000 0.911 286 E CB 0.308 29.971 29.700 -0.063 0.000 0.887 286 E HN 0.342 nan 8.360 nan 0.000 0.481 287 T N -2.829 111.638 114.554 -0.144 0.000 3.057 287 T HA 0.001 4.351 4.350 0.000 0.000 0.254 287 T C 0.373 175.157 174.700 0.140 0.000 1.094 287 T CA 0.501 62.624 62.100 0.038 0.000 1.088 287 T CB -0.278 68.626 68.868 0.061 0.000 0.934 287 T HN 0.366 nan 8.240 nan 0.000 0.497 288 Y N 0.431 120.757 120.300 0.044 0.000 4.907 288 Y HA -0.206 4.345 4.550 0.000 0.000 0.246 288 Y C 0.446 176.331 175.900 -0.025 0.000 0.968 288 Y CA 0.480 58.594 58.100 0.023 0.000 1.961 288 Y CB -2.341 36.128 38.460 0.014 0.000 1.487 288 Y HN 0.546 nan 8.280 nan 0.000 0.575 289 E N 1.972 122.175 120.200 0.006 0.000 2.384 289 E HA 0.150 4.500 4.350 0.000 0.000 0.266 289 E C -0.073 176.321 176.600 -0.343 0.000 1.012 289 E CA -0.081 56.202 56.400 -0.195 0.000 0.901 289 E CB 0.554 30.071 29.700 -0.304 0.000 0.967 289 E HN 0.372 nan 8.360 nan 0.000 0.435 290 Q N 2.936 122.505 119.800 -0.385 0.000 2.282 290 Q HA 0.394 4.735 4.340 0.000 0.000 0.260 290 Q C -1.234 174.479 176.000 -0.478 0.000 0.964 290 Q CA -0.548 55.090 55.803 -0.275 0.000 0.880 290 Q CB 1.399 30.083 28.738 -0.090 0.000 1.286 290 Q HN 0.406 nan 8.270 nan 0.000 0.445 291 F N 0.337 120.328 119.950 0.068 0.000 2.540 291 F HA 0.562 5.089 4.527 0.000 0.000 0.317 291 F C -0.121 175.719 175.800 0.067 0.000 1.104 291 F CA -1.096 56.941 58.000 0.063 0.000 0.913 291 F CB 1.630 40.670 39.000 0.067 0.000 1.170 291 F HN 0.501 nan 8.300 nan 0.000 0.450 292 A N 3.063 126.010 122.820 0.213 0.000 2.294 292 A HA 0.674 4.994 4.320 0.000 0.000 0.316 292 A C -0.875 176.794 177.584 0.142 0.000 1.359 292 A CA -0.530 51.584 52.037 0.128 0.000 0.956 292 A CB -0.055 18.988 19.000 0.070 0.000 1.155 292 A HN 0.553 nan 8.150 nan 0.000 0.544 293 V N 5.241 125.254 119.914 0.164 0.000 2.394 293 V HA 0.301 4.422 4.120 0.000 0.000 0.282 293 V C -2.279 173.838 176.094 0.038 0.000 1.031 293 V CA -1.804 60.550 62.300 0.090 0.000 0.881 293 V CB 1.463 33.328 31.823 0.069 0.000 0.982 293 V HN 0.711 nan 8.190 nan 0.000 0.451 294 P HA 0.213 nan 4.420 nan 0.000 0.268 294 P C 0.637 177.909 177.300 -0.047 0.000 1.205 294 P CA -0.067 63.021 63.100 -0.020 0.000 0.771 294 P CB 0.574 32.259 31.700 -0.026 0.000 0.858 295 R N 1.431 121.900 120.500 -0.053 0.000 2.159 295 R HA -0.112 4.228 4.340 0.000 0.000 0.237 295 R C 1.868 178.117 176.300 -0.085 0.000 1.131 295 R CA 1.845 57.893 56.100 -0.086 0.000 0.982 295 R CB -0.535 29.717 30.300 -0.080 0.000 0.868 295 R HN 0.586 nan 8.270 nan 0.000 0.453 296 S N 0.170 115.831 115.700 -0.065 0.000 2.507 296 S HA -0.045 4.425 4.470 0.000 0.000 0.235 296 S C 1.548 176.103 174.600 -0.075 0.000 0.988 296 S CA 0.588 58.752 58.200 -0.060 0.000 0.944 296 S CB 0.020 63.191 63.200 -0.048 0.000 0.762 296 S HN 0.290 nan 8.310 nan 0.000 0.526 297 R N 0.418 120.861 120.500 -0.094 0.000 2.362 297 R HA 0.309 4.649 4.340 0.000 0.000 0.227 297 R C -0.763 175.446 176.300 -0.152 0.000 0.905 297 R CA 0.007 56.036 56.100 -0.118 0.000 1.067 297 R CB 0.626 30.850 30.300 -0.126 0.000 1.078 297 R HN 0.261 nan 8.270 nan 0.000 0.516 298 V N 1.900 121.722 119.914 -0.155 0.000 2.357 298 V HA 0.199 4.319 4.120 0.000 0.000 0.284 298 V C 0.240 176.287 176.094 -0.079 0.000 1.018 298 V CA -0.828 61.354 62.300 -0.196 0.000 0.841 298 V CB 1.912 33.532 31.823 -0.338 0.000 0.991 298 V HN -0.149 nan 8.190 nan 0.000 0.437 299 V N 4.466 124.383 119.914 0.005 0.000 2.572 299 V HA 0.394 4.515 4.120 0.000 0.000 0.291 299 V C 1.396 177.633 176.094 0.238 0.000 1.039 299 V CA 1.013 63.367 62.300 0.091 0.000 1.055 299 V CB 0.602 32.473 31.823 0.080 0.000 0.969 299 V HN 1.278 nan 8.190 nan 0.000 0.482 300 G N 4.236 113.175 108.800 0.231 0.000 2.305 300 G HA2 -0.221 3.740 3.960 0.000 0.000 0.287 300 G HA3 -0.221 3.740 3.960 0.000 0.000 0.287 300 G C 1.012 176.159 174.900 0.412 0.000 1.036 300 G CA 0.568 45.905 45.100 0.394 0.000 0.887 300 G HN 1.421 nan 8.290 nan 0.000 0.505 301 A N 0.536 123.447 122.820 0.152 0.000 1.958 301 A HA -0.127 4.193 4.320 0.000 0.000 0.221 301 A C 2.244 179.823 177.584 -0.007 0.000 1.178 301 A CA 2.171 54.191 52.037 -0.028 0.000 0.642 301 A CB -0.223 18.679 19.000 -0.162 0.000 0.816 301 A HN 1.064 nan 8.150 nan 0.000 0.453 302 E N -1.060 119.030 120.200 -0.184 0.000 2.472 302 E HA -0.110 4.240 4.350 0.000 0.000 0.200 302 E C 0.340 176.651 176.600 -0.482 0.000 1.046 302 E CA 0.604 56.773 56.400 -0.386 0.000 0.871 302 E CB -0.367 28.984 29.700 -0.581 0.000 0.806 302 E HN 0.632 nan 8.360 nan 0.000 0.533 303 F N 0.034 120.087 119.950 0.172 0.000 2.639 303 F HA 0.313 4.841 4.527 0.001 0.000 0.302 303 F C 0.017 175.858 175.800 0.067 0.000 1.097 303 F CA -0.782 57.278 58.000 0.099 0.000 1.294 303 F CB 0.014 39.036 39.000 0.037 0.000 1.027 303 F HN -0.201 nan 8.300 nan 0.000 0.550 304 F N 1.903 121.884 119.950 0.052 0.000 2.424 304 F HA 0.300 4.828 4.527 0.001 0.000 0.356 304 F C 0.620 176.507 175.800 0.145 0.000 1.110 304 F CA -0.900 57.116 58.000 0.026 0.000 1.161 304 F CB 0.637 39.457 39.000 -0.300 0.000 1.115 304 F HN -0.206 nan 8.300 nan 0.000 0.507 305 K N 4.103 124.675 120.400 0.286 0.000 2.156 305 K HA 0.242 4.563 4.320 0.000 0.000 0.271 305 K C -0.206 176.603 176.600 0.349 0.000 0.995 305 K CA -0.577 55.869 56.287 0.265 0.000 0.890 305 K CB 0.750 33.335 32.500 0.143 0.000 1.073 305 K HN 0.611 nan 8.250 nan 0.000 0.454 306 E N 1.555 121.890 120.200 0.226 0.000 2.529 306 E HA -0.029 4.321 4.350 0.000 0.000 0.259 306 E C 0.652 177.276 176.600 0.040 0.000 0.966 306 E CA 1.118 57.513 56.400 -0.010 0.000 0.937 306 E CB 0.329 29.965 29.700 -0.106 0.000 0.923 306 E HN 0.983 nan 8.360 nan 0.000 0.468 307 G N 2.427 111.238 108.800 0.020 0.000 2.234 307 G HA2 -0.302 3.658 3.960 0.000 0.000 0.235 307 G HA3 -0.302 3.658 3.960 0.000 0.000 0.235 307 G C 0.309 175.277 174.900 0.114 0.000 0.997 307 G CA 0.253 45.388 45.100 0.058 0.000 0.623 307 G HN 0.542 nan 8.290 nan 0.000 0.514 308 M N 2.136 121.840 119.600 0.173 0.000 2.245 308 M HA 0.651 5.132 4.480 0.000 0.000 0.330 308 M C 0.548 176.971 176.300 0.205 0.000 1.098 308 M CA 0.332 55.717 55.300 0.142 0.000 1.172 308 M CB 0.310 32.952 32.600 0.069 0.000 1.467 308 M HN 0.675 nan 8.290 nan 0.000 0.454 309 T N 0.594 115.230 114.554 0.136 0.000 2.902 309 T HA 0.930 5.280 4.350 0.000 0.000 0.283 309 T C -0.340 174.459 174.700 0.165 0.000 1.009 309 T CA -0.342 61.861 62.100 0.172 0.000 1.051 309 T CB 1.259 70.189 68.868 0.102 0.000 0.999 309 T HN 1.197 nan 8.240 nan 0.000 0.474 310 A N 2.182 125.141 122.820 0.231 0.000 2.583 310 A HA 0.782 5.103 4.320 0.000 0.000 0.289 310 A C -1.297 176.335 177.584 0.079 0.000 1.151 310 A CA -1.142 51.003 52.037 0.180 0.000 0.695 310 A CB 1.264 20.494 19.000 0.384 0.000 1.290 310 A HN 0.885 nan 8.150 nan 0.000 0.419 311 L N 1.104 122.338 121.223 0.017 0.000 2.296 311 L HA 0.622 4.962 4.340 0.000 0.000 0.286 311 L C 0.571 177.378 176.870 -0.105 0.000 1.023 311 L CA -0.577 54.242 54.840 -0.035 0.000 0.812 311 L CB 1.759 43.800 42.059 -0.031 0.000 1.223 311 L HN 0.856 nan 8.230 nan 0.000 0.421 312 G N 1.601 110.314 108.800 -0.144 0.000 2.372 312 G HA2 0.395 4.356 3.960 0.000 0.000 0.323 312 G HA3 0.395 4.356 3.960 0.000 0.000 0.323 312 G C -0.929 173.860 174.900 -0.186 0.000 1.152 312 G CA -0.443 44.523 45.100 -0.224 0.000 0.906 312 G HN 0.490 nan 8.290 nan 0.000 0.460 313 D N 2.904 123.193 120.400 -0.186 0.000 2.313 313 D HA 0.218 4.858 4.640 0.000 0.000 0.239 313 D C 0.263 176.466 176.300 -0.161 0.000 1.142 313 D CA 0.027 53.932 54.000 -0.157 0.000 0.847 313 D CB 1.546 42.261 40.800 -0.142 0.000 1.082 313 D HN 0.067 nan 8.370 nan 0.000 0.480 314 M N 2.672 122.187 119.600 -0.142 0.000 2.129 314 M HA 0.189 4.669 4.480 0.000 0.000 0.348 314 M C -0.703 175.595 176.300 -0.004 0.000 1.116 314 M CA -0.805 54.426 55.300 -0.114 0.000 1.022 314 M CB 0.735 33.265 32.600 -0.117 0.000 1.599 314 M HN 0.284 nan 8.290 nan 0.000 0.449 315 Y N 2.933 123.160 120.300 -0.121 0.000 2.328 315 Y HA 0.290 4.840 4.550 0.000 0.000 0.333 315 Y C 0.177 176.058 175.900 -0.032 0.000 0.958 315 Y CA -0.695 57.359 58.100 -0.077 0.000 1.167 315 Y CB 0.861 39.272 38.460 -0.082 0.000 1.151 315 Y HN 0.897 nan 8.280 nan 0.000 0.470 316 E N 4.329 124.288 120.200 -0.401 0.000 2.269 316 E HA -0.274 4.076 4.350 0.000 0.000 0.223 316 E C 1.007 177.518 176.600 -0.148 0.000 1.244 316 E CA 0.938 57.129 56.400 -0.349 0.000 0.713 316 E CB -1.423 27.920 29.700 -0.595 0.000 1.178 316 E HN 1.246 nan 8.360 nan 0.000 0.370 317 G N -0.102 108.665 108.800 -0.056 0.000 2.179 317 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 317 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 317 G C 0.063 174.985 174.900 0.036 0.000 0.977 317 G CA 0.747 45.858 45.100 0.019 0.000 0.641 317 G HN 0.364 nan 8.290 nan 0.000 0.533 318 Q N -0.278 119.493 119.800 -0.048 0.000 2.389 318 Q HA 0.480 4.820 4.340 0.000 0.000 0.277 318 Q C -3.010 172.865 176.000 -0.207 0.000 1.082 318 Q CA -2.233 53.510 55.803 -0.099 0.000 0.810 318 Q CB 2.934 31.665 28.738 -0.012 0.000 1.374 318 Q HN 0.108 nan 8.270 nan 0.000 0.422 319 P HA 0.069 nan 4.420 nan 0.000 0.276 319 P C 0.001 177.181 177.300 -0.201 0.000 1.253 319 P CA 0.199 63.090 63.100 -0.349 0.000 0.766 319 P CB 0.250 31.654 31.700 -0.493 0.000 0.845 320 I N 0.260 120.735 120.570 -0.158 0.000 3.941 320 I HA 0.375 4.545 4.170 0.000 0.000 0.321 320 I C 0.467 176.493 176.117 -0.151 0.000 1.284 320 I CA 0.318 61.545 61.300 -0.122 0.000 1.226 320 I CB 0.198 38.144 38.000 -0.089 0.000 1.045 320 I HN 0.133 nan 8.210 nan 0.000 0.420 321 K N 1.025 121.316 120.400 -0.183 0.000 2.572 321 K HA 0.604 4.924 4.320 0.000 0.000 0.263 321 K C -1.958 174.504 176.600 -0.229 0.000 0.932 321 K CA -0.571 55.606 56.287 -0.182 0.000 0.838 321 K CB 3.248 35.661 32.500 -0.145 0.000 1.366 321 K HN -0.078 nan 8.250 nan 0.000 0.425 322 V N 2.373 122.137 119.914 -0.250 0.000 2.531 322 V HA 0.486 4.606 4.120 0.000 0.000 0.301 322 V C -0.958 175.062 176.094 -0.124 0.000 1.034 322 V CA -0.587 61.528 62.300 -0.307 0.000 0.865 322 V CB 1.982 33.408 31.823 -0.662 0.000 0.995 322 V HN 0.845 nan 8.190 nan 0.000 0.424 323 T N 7.366 121.898 114.554 -0.036 0.000 2.840 323 T HA 0.512 4.862 4.350 0.000 0.000 0.287 323 T C -2.723 172.042 174.700 0.108 0.000 0.991 323 T CA -1.069 61.065 62.100 0.056 0.000 0.964 323 T CB 2.373 71.242 68.868 0.001 0.000 0.954 323 T HN 0.494 nan 8.240 nan 0.000 0.438 324 P HA 0.471 nan 4.420 nan 0.000 0.281 324 P C -2.878 174.399 177.300 -0.038 0.000 1.281 324 P CA -2.072 61.024 63.100 -0.007 0.000 0.811 324 P CB -0.174 31.355 31.700 -0.285 0.000 1.154 325 P HA 0.065 nan 4.420 nan 0.000 0.270 325 P C 1.087 178.347 177.300 -0.067 0.000 1.223 325 P CA 0.418 63.482 63.100 -0.059 0.000 0.785 325 P CB -0.218 31.442 31.700 -0.066 0.000 0.923 326 T N -0.451 114.070 114.554 -0.055 0.000 2.803 326 T HA -0.027 4.323 4.350 0.000 0.000 0.269 326 T C 0.741 175.386 174.700 -0.093 0.000 1.052 326 T CA 1.160 63.223 62.100 -0.061 0.000 1.136 326 T CB -0.127 68.710 68.868 -0.051 0.000 0.864 326 T HN 0.173 nan 8.240 nan 0.000 0.467 327 V N 2.376 122.233 119.914 -0.097 0.000 2.531 327 V HA 0.611 4.731 4.120 0.000 0.000 0.301 327 V C -0.366 175.660 176.094 -0.114 0.000 1.034 327 V CA -1.061 61.167 62.300 -0.120 0.000 0.865 327 V CB 1.873 33.630 31.823 -0.110 0.000 0.995 327 V HN 0.241 nan 8.190 nan 0.000 0.424 328 V N 1.589 121.424 119.914 -0.131 0.000 3.001 328 V HA 0.740 4.860 4.120 0.000 0.000 0.314 328 V C -0.607 175.437 176.094 -0.082 0.000 1.099 328 V CA -0.841 61.396 62.300 -0.105 0.000 0.989 328 V CB 2.292 34.042 31.823 -0.121 0.000 1.040 328 V HN 0.847 nan 8.190 nan 0.000 0.434 329 E N 2.659 122.830 120.200 -0.048 0.000 2.151 329 E HA 0.714 5.064 4.350 0.000 0.000 0.275 329 E C -1.344 175.263 176.600 0.012 0.000 0.936 329 E CA -0.502 55.885 56.400 -0.022 0.000 0.777 329 E CB 2.200 31.892 29.700 -0.014 0.000 1.108 329 E HN 0.590 nan 8.360 nan 0.000 0.401 330 L N 2.329 123.573 121.223 0.035 0.000 2.422 330 L HA 0.441 4.781 4.340 0.000 0.000 0.264 330 L C -0.284 176.631 176.870 0.075 0.000 0.984 330 L CA -0.972 53.909 54.840 0.069 0.000 0.819 330 L CB 2.308 44.433 42.059 0.111 0.000 1.330 330 L HN 0.343 nan 8.230 nan 0.000 0.410 331 K N 1.346 121.790 120.400 0.073 0.000 2.218 331 K HA 0.466 4.786 4.320 0.000 0.000 0.276 331 K C -0.931 175.714 176.600 0.074 0.000 1.022 331 K CA -0.513 55.815 56.287 0.069 0.000 0.946 331 K CB 1.433 33.967 32.500 0.057 0.000 1.000 331 K HN 0.344 nan 8.250 nan 0.000 0.468 332 V N 5.604 125.561 119.914 0.071 0.000 2.461 332 V HA 0.029 4.150 4.120 0.000 0.000 0.275 332 V C 0.999 177.122 176.094 0.049 0.000 1.047 332 V CA -0.220 62.117 62.300 0.063 0.000 0.955 332 V CB 1.184 33.041 31.823 0.057 0.000 0.988 332 V HN 0.801 nan 8.190 nan 0.000 0.471 333 V N 0.645 120.585 119.914 0.044 0.000 3.621 333 V HA 0.441 4.562 4.120 0.000 0.000 0.263 333 V C 0.232 176.342 176.094 0.027 0.000 1.272 333 V CA 0.542 62.863 62.300 0.035 0.000 1.080 333 V CB 0.446 32.290 31.823 0.036 0.000 0.816 333 V HN 0.822 nan 8.190 nan 0.000 0.451 334 D N -0.754 119.661 120.400 0.025 0.000 2.931 334 D HA 0.583 5.223 4.640 0.000 0.000 0.215 334 D C -0.963 175.343 176.300 0.010 0.000 1.297 334 D CA 0.275 54.285 54.000 0.016 0.000 0.892 334 D CB 2.174 42.983 40.800 0.015 0.000 1.642 334 D HN 0.217 nan 8.370 nan 0.000 0.560 335 T N 2.508 117.064 114.554 0.002 0.000 3.087 335 T HA 0.483 4.833 4.350 0.000 0.000 0.351 335 T C -2.840 171.853 174.700 -0.012 0.000 1.520 335 T CA -1.029 61.064 62.100 -0.010 0.000 1.111 335 T CB 1.186 70.041 68.868 -0.022 0.000 1.353 335 T HN 0.145 nan 8.240 nan 0.000 0.481 336 P HA 0.268 nan 4.420 nan 0.000 0.267 336 P C -2.587 174.704 177.300 -0.015 0.000 1.201 336 P CA -0.696 62.394 63.100 -0.016 0.000 0.775 336 P CB -0.215 31.472 31.700 -0.022 0.000 0.854 337 P HA 0.052 nan 4.420 nan 0.000 0.267 337 P C 0.600 177.898 177.300 -0.004 0.000 1.200 337 P CA 0.357 63.456 63.100 -0.001 0.000 0.772 337 P CB 0.351 32.053 31.700 0.003 0.000 0.855 346 G N 2.297 111.085 108.800 -0.019 0.000 2.562 346 G HA2 0.216 4.177 3.960 0.000 0.000 0.250 346 G HA3 0.216 4.177 3.960 0.000 0.000 0.250 346 G C 0.511 175.393 174.900 -0.030 0.000 1.269 346 G CA 0.050 45.136 45.100 -0.022 0.000 0.919 346 G HN 2.164 nan 8.290 nan 0.000 0.574 347 G N -0.452 108.324 108.800 -0.040 0.000 3.863 347 G HA2 0.704 4.664 3.960 0.000 0.000 0.290 347 G HA3 0.704 4.664 3.960 0.000 0.000 0.290 347 G C 0.309 175.147 174.900 -0.103 0.000 1.018 347 G CA 1.553 46.621 45.100 -0.054 0.000 0.824 347 G HN 1.995 nan 8.290 nan 0.000 0.507 348 S N -0.232 115.405 115.700 -0.106 0.000 2.671 348 S HA 0.842 5.312 4.470 0.000 0.000 0.277 348 S C -1.021 173.505 174.600 -0.123 0.000 1.165 348 S CA -0.855 57.253 58.200 -0.154 0.000 0.822 348 S CB 2.476 65.586 63.200 -0.149 0.000 1.150 348 S HN 0.447 nan 8.310 nan 0.000 0.479 349 K N -1.149 119.166 120.400 -0.142 0.000 2.536 349 K HA 0.703 5.023 4.320 0.000 0.000 0.269 349 K C -3.577 172.968 176.600 -0.091 0.000 0.965 349 K CA -2.256 53.972 56.287 -0.099 0.000 0.860 349 K CB 1.247 33.690 32.500 -0.095 0.000 1.423 349 K HN 0.333 nan 8.250 nan 0.000 0.438 350 P HA 0.198 nan 4.420 nan 0.000 0.275 350 P C -1.371 175.909 177.300 -0.033 0.000 1.228 350 P CA -0.377 62.703 63.100 -0.034 0.000 0.786 350 P CB 1.150 32.840 31.700 -0.017 0.000 0.927 351 A N 1.883 124.694 122.820 -0.015 0.000 2.381 351 A HA 0.571 4.891 4.320 0.000 0.000 0.299 351 A C -0.456 177.146 177.584 0.031 0.000 1.049 351 A CA -0.393 51.643 52.037 -0.001 0.000 0.715 351 A CB 0.675 19.666 19.000 -0.015 0.000 1.222 351 A HN 0.383 nan 8.150 nan 0.000 0.428 352 T N 3.667 118.239 114.554 0.030 0.000 2.817 352 T HA 0.500 4.850 4.350 0.000 0.000 0.293 352 T C 0.330 175.063 174.700 0.056 0.000 0.964 352 T CA 0.088 62.213 62.100 0.041 0.000 1.085 352 T CB 0.115 68.999 68.868 0.028 0.000 0.921 352 T HN 0.456 nan 8.240 nan 0.000 0.502 353 L N 2.596 123.865 121.223 0.076 0.000 2.400 353 L HA 0.382 4.722 4.340 0.000 0.000 0.264 353 L C 2.053 178.969 176.870 0.076 0.000 1.061 353 L CA -0.850 54.045 54.840 0.093 0.000 0.799 353 L CB 0.607 42.754 42.059 0.146 0.000 1.240 353 L HN 0.765 nan 8.230 nan 0.000 0.461 354 E N -0.855 119.393 120.200 0.081 0.000 2.333 354 E HA -0.188 4.162 4.350 0.000 0.000 0.198 354 E C 1.164 177.810 176.600 0.076 0.000 1.007 354 E CA 1.533 57.976 56.400 0.071 0.000 0.845 354 E CB -0.224 29.519 29.700 0.071 0.000 0.766 354 E HN 0.853 nan 8.360 nan 0.000 0.507 355 T N -3.938 110.667 114.554 0.085 0.000 3.065 355 T HA 0.381 4.731 4.350 0.000 0.000 0.252 355 T C 1.572 176.293 174.700 0.034 0.000 1.099 355 T CA 0.381 62.526 62.100 0.076 0.000 1.063 355 T CB 0.630 69.547 68.868 0.082 0.000 0.948 355 T HN 0.422 nan 8.240 nan 0.000 0.506 356 G N 1.205 110.022 108.800 0.029 0.000 2.232 356 G HA2 -0.017 3.943 3.960 0.000 0.000 0.226 356 G HA3 -0.017 3.943 3.960 0.000 0.000 0.226 356 G C 0.393 175.286 174.900 -0.012 0.000 0.996 356 G CA -0.160 44.945 45.100 0.009 0.000 0.626 356 G HN 1.124 nan 8.290 nan 0.000 0.509 357 A N -0.122 122.677 122.820 -0.035 0.000 2.425 357 A HA 0.641 4.961 4.320 0.000 0.000 0.242 357 A C 0.308 177.920 177.584 0.047 0.000 1.077 357 A CA 0.769 52.768 52.037 -0.062 0.000 0.781 357 A CB 0.892 19.762 19.000 -0.217 0.000 1.020 357 A HN 1.222 nan 8.150 nan 0.000 0.494 358 V N 2.647 122.597 119.914 0.060 0.000 2.487 358 V HA 0.562 4.682 4.120 0.000 0.000 0.298 358 V C -0.093 176.069 176.094 0.113 0.000 1.028 358 V CA -0.280 62.065 62.300 0.075 0.000 0.860 358 V CB 1.128 32.974 31.823 0.038 0.000 0.991 358 V HN 1.145 nan 8.190 nan 0.000 0.427 359 V N 1.885 121.867 119.914 0.113 0.000 3.040 359 V HA 0.673 4.793 4.120 0.000 0.000 0.312 359 V C -0.783 175.333 176.094 0.036 0.000 1.115 359 V CA -0.893 61.472 62.300 0.109 0.000 0.998 359 V CB 2.299 34.218 31.823 0.160 0.000 1.042 359 V HN 0.668 nan 8.190 nan 0.000 0.433 360 Q N 1.797 121.604 119.800 0.011 0.000 2.304 360 Q HA 0.595 4.935 4.340 0.000 0.000 0.260 360 Q C -0.151 175.757 176.000 -0.153 0.000 0.965 360 Q CA 0.002 55.769 55.803 -0.059 0.000 0.898 360 Q CB 1.632 30.342 28.738 -0.047 0.000 1.196 360 Q HN 1.195 nan 8.270 nan 0.000 0.402 361 V N -0.067 119.679 119.914 -0.280 0.000 3.102 361 V HA 0.720 4.840 4.120 0.000 0.000 0.312 361 V C -2.724 173.003 176.094 -0.612 0.000 1.135 361 V CA -2.966 58.969 62.300 -0.609 0.000 1.022 361 V CB 1.825 33.334 31.823 -0.524 0.000 1.056 361 V HN 0.481 nan 8.190 nan 0.000 0.436 362 P HA 0.313 nan 4.420 nan 0.000 0.270 362 P C 1.013 177.874 177.300 -0.731 0.000 1.223 362 P CA -0.129 62.459 63.100 -0.853 0.000 0.785 362 P CB 0.468 31.311 31.700 -1.427 0.000 0.923 363 L N 0.985 121.922 121.223 -0.476 0.000 2.265 363 L HA -0.159 4.181 4.340 0.000 0.000 0.215 363 L C 1.821 178.587 176.870 -0.173 0.000 1.117 363 L CA 1.466 56.156 54.840 -0.250 0.000 0.782 363 L CB -0.857 41.136 42.059 -0.110 0.000 0.914 363 L HN 0.468 nan 8.230 nan 0.000 0.441 364 F N -1.689 118.232 119.950 -0.048 0.000 2.780 364 F HA 0.216 4.743 4.527 0.001 0.000 0.299 364 F C 0.817 176.603 175.800 -0.024 0.000 1.146 364 F CA -0.863 57.121 58.000 -0.027 0.000 1.428 364 F CB -1.516 37.476 39.000 -0.013 0.000 1.115 364 F HN -0.309 nan 8.300 nan 0.000 0.583 365 V N 2.691 122.562 119.914 -0.072 0.000 2.637 365 V HA 0.145 4.265 4.120 0.000 0.000 0.296 365 V C 0.185 176.298 176.094 0.031 0.000 1.046 365 V CA -0.348 61.970 62.300 0.030 0.000 1.066 365 V CB 0.784 32.526 31.823 -0.136 0.000 0.968 365 V HN 0.181 nan 8.190 nan 0.000 0.483 366 E N 4.578 124.820 120.200 0.070 0.000 2.299 366 E HA 0.455 4.806 4.350 0.000 0.000 0.265 366 E C -2.647 173.978 176.600 0.042 0.000 0.911 366 E CA -2.339 54.090 56.400 0.047 0.000 0.789 366 E CB 1.851 31.584 29.700 0.056 0.000 1.246 366 E HN 0.355 nan 8.360 nan 0.000 0.427 367 P HA 0.051 nan 4.420 nan 0.000 0.264 367 P C 0.660 177.982 177.300 0.037 0.000 1.183 367 P CA 1.119 64.238 63.100 0.031 0.000 0.763 367 P CB 0.381 32.096 31.700 0.024 0.000 0.807 368 G N 1.378 110.203 108.800 0.041 0.000 2.234 368 G HA2 -0.242 3.719 3.960 0.000 0.000 0.235 368 G HA3 -0.242 3.719 3.960 0.000 0.000 0.235 368 G C 0.220 175.149 174.900 0.050 0.000 0.997 368 G CA -0.212 44.913 45.100 0.041 0.000 0.623 368 G HN 0.592 nan 8.290 nan 0.000 0.514 369 E N 0.342 120.578 120.200 0.061 0.000 2.366 369 E HA 0.485 4.836 4.350 0.000 0.000 0.266 369 E C 0.077 176.726 176.600 0.082 0.000 1.051 369 E CA -0.443 56.003 56.400 0.076 0.000 0.884 369 E CB 1.120 30.880 29.700 0.100 0.000 1.006 369 E HN 0.127 nan 8.360 nan 0.000 0.417 370 V N 6.020 125.981 119.914 0.079 0.000 2.407 370 V HA 0.310 4.430 4.120 0.000 0.000 0.278 370 V C 0.348 176.496 176.094 0.091 0.000 1.037 370 V CA -0.355 61.989 62.300 0.073 0.000 0.900 370 V CB 0.614 32.467 31.823 0.050 0.000 0.983 370 V HN 0.509 nan 8.190 nan 0.000 0.459 371 I N 1.629 122.257 120.570 0.098 0.000 3.023 371 I HA 0.701 4.871 4.170 0.000 0.000 0.312 371 I C -0.437 175.674 176.117 -0.010 0.000 1.056 371 I CA -1.173 60.189 61.300 0.103 0.000 1.033 371 I CB 2.061 40.219 38.000 0.263 0.000 1.233 371 I HN 0.355 nan 8.210 nan 0.000 0.462 372 K N 2.347 122.664 120.400 -0.138 0.000 2.185 372 K HA 0.676 4.996 4.320 0.000 0.000 0.269 372 K C -1.321 175.137 176.600 -0.237 0.000 0.987 372 K CA -0.713 55.465 56.287 -0.182 0.000 0.865 372 K CB 2.322 34.694 32.500 -0.214 0.000 1.090 372 K HN 0.422 nan 8.250 nan 0.000 0.450 373 V N 2.280 122.070 119.914 -0.208 0.000 2.540 373 V HA 0.105 4.225 4.120 0.000 0.000 0.302 373 V C -0.478 175.426 176.094 -0.317 0.000 1.035 373 V CA -0.948 61.180 62.300 -0.287 0.000 0.873 373 V CB 1.862 33.452 31.823 -0.389 0.000 0.992 373 V HN 0.757 nan 8.190 nan 0.000 0.428 374 D N 3.017 123.236 120.400 -0.301 0.000 2.325 374 D HA 0.067 4.707 4.640 0.000 0.000 0.251 374 D C 1.312 177.425 176.300 -0.311 0.000 1.196 374 D CA 0.186 54.046 54.000 -0.234 0.000 0.866 374 D CB 1.958 42.665 40.800 -0.156 0.000 1.101 374 D HN 0.774 nan 8.370 nan 0.000 0.476 375 T N 1.686 116.098 114.554 -0.236 0.000 3.072 375 T HA -0.028 4.322 4.350 0.000 0.000 0.266 375 T C 1.547 176.243 174.700 -0.007 0.000 1.127 375 T CA 0.559 62.568 62.100 -0.152 0.000 1.107 375 T CB 0.121 68.971 68.868 -0.030 0.000 0.910 375 T HN 0.369 nan 8.240 nan 0.000 0.513 376 R N 0.999 121.480 120.500 -0.033 0.000 2.140 376 R HA 0.088 4.428 4.340 0.000 0.000 0.213 376 R C 2.679 178.989 176.300 0.017 0.000 1.059 376 R CA 1.518 57.623 56.100 0.010 0.000 1.000 376 R CB -0.249 30.047 30.300 -0.006 0.000 0.910 376 R HN 0.642 nan 8.270 nan 0.000 0.455 377 T N -3.651 110.891 114.554 -0.020 0.000 3.015 377 T HA 0.187 4.538 4.350 0.000 0.000 0.250 377 T C 1.361 176.070 174.700 0.014 0.000 1.057 377 T CA 0.489 62.588 62.100 -0.002 0.000 1.066 377 T CB 0.833 69.689 68.868 -0.020 0.000 0.959 377 T HN 0.318 nan 8.240 nan 0.000 0.488 378 G N 1.493 110.246 108.800 -0.079 0.000 2.176 378 G HA2 -0.196 3.764 3.960 0.000 0.000 0.252 378 G HA3 -0.196 3.764 3.960 0.000 0.000 0.252 378 G C -0.379 174.463 174.900 -0.097 0.000 1.024 378 G CA 0.193 45.226 45.100 -0.111 0.000 0.755 378 G HN 0.694 nan 8.290 nan 0.000 0.507 379 E N -1.340 118.777 120.200 -0.139 0.000 2.277 379 E HA 0.498 4.848 4.350 0.000 0.000 0.266 379 E C -0.441 176.134 176.600 -0.042 0.000 0.901 379 E CA -1.266 55.112 56.400 -0.036 0.000 0.782 379 E CB 1.644 31.347 29.700 0.006 0.000 1.228 379 E HN 0.284 nan 8.360 nan 0.000 0.424 380 Y N 1.630 121.879 120.300 -0.085 0.000 2.511 380 Y HA 0.084 4.635 4.550 0.000 0.000 0.332 380 Y C 0.683 176.547 175.900 -0.060 0.000 1.177 380 Y CA 0.262 58.319 58.100 -0.073 0.000 1.422 380 Y CB 0.578 39.006 38.460 -0.052 0.000 1.271 380 Y HN 0.301 nan 8.280 nan 0.000 0.550 381 V N 2.208 121.749 119.914 -0.622 0.000 3.398 381 V HA 0.752 4.872 4.120 0.000 0.000 0.298 381 V C 0.443 176.179 176.094 -0.597 0.000 1.496 381 V CA 0.417 62.456 62.300 -0.436 0.000 1.044 381 V CB -0.101 31.575 31.823 -0.245 0.000 0.880 381 V HN 1.237 nan 8.190 nan 0.000 0.443 382 G N 0.209 108.279 108.800 -1.216 0.000 2.337 382 G HA2 0.350 4.310 3.960 0.000 0.000 0.298 382 G HA3 0.350 4.310 3.960 0.000 0.000 0.298 382 G C -1.429 173.233 174.900 -0.397 0.000 1.335 382 G CA -1.099 43.618 45.100 -0.639 0.000 0.875 382 G HN 0.254 nan 8.290 nan 0.000 0.579 383 R N -0.132 120.367 120.500 -0.002 0.000 2.459 383 R HA 0.684 5.025 4.340 0.000 0.000 0.281 383 R C 0.859 177.168 176.300 0.015 0.000 1.050 383 R CA 0.236 56.395 56.100 0.098 0.000 1.055 383 R CB 1.461 31.870 30.300 0.182 0.000 1.045 383 R HN 0.893 nan 8.270 nan 0.000 0.495 384 A N 0.000 122.835 122.820 0.025 0.000 2.254 384 A HA 0.000 4.320 4.320 0.000 0.000 0.244 384 A CA 0.000 52.039 52.037 0.003 0.000 0.836 384 A CB 0.000 19.006 19.000 0.010 0.000 0.831 384 A HN 0.000 nan 8.150 nan 0.000 0.486