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 1ezu_1_B DATA FIRST_RESID 203 DATA SEQUENCE SVQPLEKIAP YPQAEKGMKR QVIQLTPQED ESTLKVELLI GQTLEVDcNL DATA SEQUENCE HRLGGKLENK TLEGWGFPYY VFDKVSSPVS TMMAcPDGKK EKKFVTAYLG DATA SEQUENCE DAGMLRYNSK LPIVVYTPDN VDVKYRVWKA EEKIDNAVVR 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 203 S HA 0.000 nan 4.470 nan 0.000 0.327 203 S C 0.000 174.605 174.600 0.008 0.000 1.055 203 S CA 0.000 58.204 58.200 0.007 0.000 1.107 203 S CB 0.000 63.204 63.200 0.007 0.000 0.593 204 V N 2.301 122.217 119.914 0.005 0.000 2.763 204 V HA 0.547 3.960 4.120 -1.179 0.000 0.306 204 V C 0.007 176.105 176.094 0.006 0.000 1.059 204 V CA -0.543 61.760 62.300 0.004 0.000 1.138 204 V CB 0.604 32.425 31.823 -0.004 0.000 0.940 204 V HN 0.522 nan 8.190 nan 0.000 0.489 205 Q N 3.646 123.453 119.800 0.012 0.000 2.373 205 Q HA 0.368 4.001 4.340 -1.179 0.000 0.255 205 Q C -2.133 173.875 176.000 0.014 0.000 0.980 205 Q CA -1.299 54.514 55.803 0.017 0.000 0.882 205 Q CB 0.568 29.323 28.738 0.029 0.000 1.249 205 Q HN 0.701 nan 8.270 nan 0.000 0.438 206 P HA -0.011 nan 4.420 nan 0.000 0.269 206 P C 0.687 178.001 177.300 0.023 0.000 1.209 206 P CA -0.211 62.895 63.100 0.010 0.000 0.776 206 P CB 0.563 32.268 31.700 0.009 0.000 0.876 207 L N 2.491 123.727 121.223 0.021 0.000 2.127 207 L HA -0.217 3.416 4.340 -1.179 0.000 0.211 207 L C 1.830 178.767 176.870 0.112 0.000 1.089 207 L CA 1.953 56.834 54.840 0.070 0.000 0.757 207 L CB -0.668 41.403 42.059 0.021 0.000 0.899 207 L HN 0.375 nan 8.230 nan 0.000 0.434 208 E N -0.302 119.926 120.200 0.047 0.000 2.150 208 E HA -0.158 3.484 4.350 -1.179 0.000 0.193 208 E C 2.196 178.785 176.600 -0.017 0.000 0.985 208 E CA 1.491 57.892 56.400 0.002 0.000 0.814 208 E CB -0.367 29.331 29.700 -0.002 0.000 0.752 208 E HN 0.485 nan 8.360 nan 0.000 0.466 209 K N 0.453 120.860 120.400 0.012 0.000 2.525 209 K HA 0.096 3.709 4.320 -1.179 0.000 0.192 209 K C 1.524 178.143 176.600 0.033 0.000 1.029 209 K CA 0.799 57.098 56.287 0.021 0.000 1.029 209 K CB -0.593 31.925 32.500 0.029 0.000 0.814 209 K HN 0.176 nan 8.250 nan 0.000 0.503 210 I N -1.613 118.970 120.570 0.021 0.000 3.345 210 I HA 0.388 3.851 4.170 -1.179 0.000 0.258 210 I C 0.917 176.933 176.117 -0.168 0.000 1.134 210 I CA 0.363 61.694 61.300 0.051 0.000 1.457 210 I CB 0.923 39.023 38.000 0.165 0.000 1.425 210 I HN 0.310 nan 8.210 nan 0.000 0.461 211 A N 0.227 122.807 122.820 -0.400 0.000 2.610 211 A HA 0.599 4.212 4.320 -1.179 0.000 0.291 211 A C -2.598 174.507 177.584 -0.798 0.000 1.086 211 A CA -0.799 50.587 52.037 -1.085 0.000 0.677 211 A CB 0.456 18.444 19.000 -1.687 0.000 1.278 211 A HN -0.091 nan 8.150 nan 0.000 0.414 212 P HA 0.216 nan 4.420 nan 0.000 0.238 212 P C -0.934 176.129 177.300 -0.394 0.000 1.714 212 P CA 0.135 62.967 63.100 -0.446 0.000 0.908 212 P CB -0.949 30.549 31.700 -0.336 0.000 1.893 213 Y N 1.089 121.208 120.300 -0.301 0.000 2.712 213 Y HA 0.049 3.933 4.550 -1.111 0.000 0.333 213 Y C -1.157 174.635 175.900 -0.181 0.000 1.225 213 Y CA -1.719 56.217 58.100 -0.273 0.000 1.499 213 Y CB -1.018 37.342 38.460 -0.167 0.000 1.288 213 Y HN 0.239 nan 8.280 nan 0.000 0.575 214 P HA -0.029 nan 4.420 nan 0.000 0.269 214 P C -0.675 176.705 177.300 0.133 0.000 1.217 214 P CA -0.152 62.922 63.100 -0.044 0.000 0.783 214 P CB 0.544 32.105 31.700 -0.232 0.000 0.898 215 Q N 0.454 120.307 119.800 0.089 0.000 2.259 215 Q HA 0.471 4.104 4.340 -1.179 0.000 0.246 215 Q C -0.151 175.970 176.000 0.203 0.000 0.920 215 Q CA -0.422 55.455 55.803 0.124 0.000 0.895 215 Q CB 0.980 29.753 28.738 0.059 0.000 1.220 215 Q HN 0.487 nan 8.270 nan 0.000 0.439 216 A N 3.322 126.281 122.820 0.232 0.000 2.454 216 A HA 0.139 3.752 4.320 -1.179 0.000 0.260 216 A C 0.250 177.919 177.584 0.142 0.000 1.106 216 A CA -0.301 51.896 52.037 0.266 0.000 0.780 216 A CB 0.163 19.259 19.000 0.160 0.000 1.044 216 A HN 0.513 nan 8.150 nan 0.000 0.498 217 E N 1.391 121.665 120.200 0.124 0.000 2.408 217 E HA 0.338 3.981 4.350 -1.179 0.000 0.259 217 E C 0.899 177.537 176.600 0.064 0.000 1.110 217 E CA 0.196 56.638 56.400 0.070 0.000 0.929 217 E CB 0.288 30.018 29.700 0.050 0.000 0.971 217 E HN 0.723 nan 8.360 nan 0.000 0.438 218 K N 0.311 120.737 120.400 0.044 0.000 2.489 218 K HA 0.298 3.911 4.320 -1.179 0.000 0.278 218 K C 1.137 177.760 176.600 0.038 0.000 1.000 218 K CA 0.419 56.728 56.287 0.037 0.000 1.012 218 K CB -0.353 32.163 32.500 0.026 0.000 0.903 218 K HN 0.721 nan 8.250 nan 0.000 0.485 219 G N 0.216 109.039 108.800 0.039 0.000 2.232 219 G HA2 -0.183 3.070 3.960 -1.179 0.000 0.226 219 G HA3 -0.183 3.070 3.960 -1.179 0.000 0.226 219 G C 0.387 175.319 174.900 0.052 0.000 0.996 219 G CA 0.442 45.565 45.100 0.038 0.000 0.626 219 G HN 0.710 nan 8.290 nan 0.000 0.509 220 M N -0.121 119.521 119.600 0.069 0.000 2.819 220 M HA 0.668 4.440 4.480 -1.179 0.000 0.300 220 M C -0.212 176.141 176.300 0.089 0.000 1.237 220 M CA -0.847 54.511 55.300 0.096 0.000 0.813 220 M CB 2.347 35.032 32.600 0.140 0.000 1.755 220 M HN 0.283 nan 8.290 nan 0.000 0.484 221 K N 0.318 120.771 120.400 0.089 0.000 2.532 221 K HA 0.612 4.225 4.320 -1.179 0.000 0.265 221 K C -1.488 175.085 176.600 -0.045 0.000 0.948 221 K CA -1.043 55.264 56.287 0.033 0.000 0.842 221 K CB 2.516 35.029 32.500 0.021 0.000 1.392 221 K HN 0.615 nan 8.250 nan 0.000 0.436 222 R N 2.026 122.436 120.500 -0.150 0.000 2.215 222 R HA 0.148 3.781 4.340 -1.179 0.000 0.336 222 R C -0.849 175.294 176.300 -0.261 0.000 0.996 222 R CA -0.236 55.626 56.100 -0.398 0.000 0.847 222 R CB 0.997 31.028 30.300 -0.450 0.000 1.127 222 R HN 0.609 nan 8.270 nan 0.000 0.465 223 Q N 2.740 122.396 119.800 -0.240 0.000 2.282 223 Q HA 0.410 4.043 4.340 -1.179 0.000 0.260 223 Q C -0.983 174.919 176.000 -0.164 0.000 0.964 223 Q CA -0.911 54.809 55.803 -0.138 0.000 0.880 223 Q CB 2.866 31.569 28.738 -0.058 0.000 1.286 223 Q HN 0.301 nan 8.270 nan 0.000 0.445 224 V N 4.003 123.837 119.914 -0.134 0.000 2.540 224 V HA 0.529 3.941 4.120 -1.179 0.000 0.302 224 V C -0.426 175.594 176.094 -0.124 0.000 1.035 224 V CA -0.643 61.566 62.300 -0.151 0.000 0.873 224 V CB 1.730 33.458 31.823 -0.160 0.000 0.992 224 V HN 0.648 nan 8.190 nan 0.000 0.428 225 I N 3.724 124.186 120.570 -0.180 0.000 2.474 225 I HA 0.581 4.044 4.170 -1.179 0.000 0.294 225 I C -0.625 175.345 176.117 -0.246 0.000 1.005 225 I CA -0.675 60.465 61.300 -0.266 0.000 1.113 225 I CB 2.066 39.753 38.000 -0.520 0.000 1.289 225 I HN 0.549 nan 8.210 nan 0.000 0.436 226 Q N 6.047 125.725 119.800 -0.202 0.000 2.303 226 Q HA 0.528 4.160 4.340 -1.179 0.000 0.267 226 Q C -1.622 174.290 176.000 -0.147 0.000 1.011 226 Q CA -0.340 55.373 55.803 -0.150 0.000 0.740 226 Q CB 1.539 30.230 28.738 -0.077 0.000 1.250 226 Q HN 0.559 nan 8.270 nan 0.000 0.458 227 L N 2.482 123.582 121.223 -0.204 0.000 2.371 227 L HA 0.491 4.124 4.340 -1.179 0.000 0.272 227 L C 0.612 177.481 176.870 -0.002 0.000 1.124 227 L CA -0.692 54.044 54.840 -0.173 0.000 0.816 227 L CB 0.971 42.725 42.059 -0.509 0.000 1.129 227 L HN 0.664 nan 8.230 nan 0.000 0.448 228 T N 0.374 114.986 114.554 0.096 0.000 2.913 228 T HA 0.376 4.019 4.350 -1.179 0.000 0.297 228 T C -2.391 172.407 174.700 0.163 0.000 1.029 228 T CA -1.724 60.439 62.100 0.104 0.000 1.104 228 T CB 0.847 69.772 68.868 0.096 0.000 0.964 228 T HN 0.273 nan 8.240 nan 0.000 0.532 229 P HA 0.230 nan 4.420 nan 0.000 0.269 229 P C -0.442 176.904 177.300 0.077 0.000 1.209 229 P CA -0.248 62.919 63.100 0.111 0.000 0.776 229 P CB 0.418 32.157 31.700 0.065 0.000 0.876 230 Q N 1.054 120.880 119.800 0.042 0.000 2.423 230 Q HA 0.128 3.761 4.340 -1.179 0.000 0.278 230 Q C 1.075 177.057 176.000 -0.030 0.000 1.097 230 Q CA -0.560 55.222 55.803 -0.035 0.000 0.809 230 Q CB 1.617 30.255 28.738 -0.167 0.000 1.391 230 Q HN 0.574 nan 8.270 nan 0.000 0.428 231 E N 0.163 120.343 120.200 -0.034 0.000 2.051 231 E HA -0.162 3.481 4.350 -1.179 0.000 0.192 231 E C -0.119 176.465 176.600 -0.026 0.000 0.991 231 E CA 1.303 57.690 56.400 -0.021 0.000 0.799 231 E CB 0.213 29.902 29.700 -0.019 0.000 0.748 231 E HN 0.326 nan 8.360 nan 0.000 0.449 232 D N 0.127 120.498 120.400 -0.049 0.000 2.440 232 D HA 0.113 4.046 4.640 -1.179 0.000 0.252 232 D C -0.645 175.604 176.300 -0.084 0.000 1.180 232 D CA -0.391 53.581 54.000 -0.046 0.000 0.894 232 D CB 1.290 42.068 40.800 -0.036 0.000 1.111 232 D HN 0.130 nan 8.370 nan 0.000 0.544 233 E N 1.022 121.185 120.200 -0.062 0.000 2.476 233 E HA 0.058 3.701 4.350 -1.179 0.000 0.191 233 E C 0.910 177.500 176.600 -0.016 0.000 1.064 233 E CA 0.040 56.389 56.400 -0.085 0.000 0.866 233 E CB 0.471 30.197 29.700 0.044 0.000 0.952 233 E HN 0.233 nan 8.360 nan 0.000 0.492 234 S N 0.221 115.914 115.700 -0.012 0.000 2.528 234 S HA -0.059 3.704 4.470 -1.179 0.000 0.219 234 S C 1.712 176.315 174.600 0.004 0.000 0.985 234 S CA 0.870 59.075 58.200 0.009 0.000 0.914 234 S CB 0.206 63.410 63.200 0.007 0.000 0.776 234 S HN 0.358 nan 8.310 nan 0.000 0.526 235 T N 0.008 114.551 114.554 -0.019 0.000 3.214 235 T HA 0.537 4.180 4.350 -1.179 0.000 0.264 235 T C -0.008 174.686 174.700 -0.010 0.000 1.012 235 T CA -0.302 61.792 62.100 -0.009 0.000 0.901 235 T CB -0.327 68.531 68.868 -0.017 0.000 1.070 235 T HN 0.077 nan 8.240 nan 0.000 0.561 236 L N 0.436 121.651 121.223 -0.013 0.000 2.422 236 L HA 0.689 4.322 4.340 -1.179 0.000 0.264 236 L C -0.568 176.401 176.870 0.164 0.000 0.984 236 L CA -1.030 53.818 54.840 0.013 0.000 0.819 236 L CB 2.676 44.548 42.059 -0.312 0.000 1.330 236 L HN 0.006 nan 8.230 nan 0.000 0.410 237 K N 1.383 121.932 120.400 0.248 0.000 2.502 237 K HA 0.626 4.239 4.320 -1.179 0.000 0.257 237 K C -1.673 175.103 176.600 0.293 0.000 0.938 237 K CA -0.715 55.702 56.287 0.215 0.000 0.819 237 K CB 3.516 36.063 32.500 0.079 0.000 1.333 237 K HN 0.292 nan 8.250 nan 0.000 0.434 238 V N 1.555 121.576 119.914 0.178 0.000 2.448 238 V HA 0.342 3.755 4.120 -1.179 0.000 0.295 238 V C -0.873 175.286 176.094 0.108 0.000 1.025 238 V CA -0.373 62.029 62.300 0.170 0.000 0.859 238 V CB 1.523 33.347 31.823 0.001 0.000 0.988 238 V HN 0.819 nan 8.190 nan 0.000 0.431 239 E N 5.989 126.326 120.200 0.229 0.000 2.174 239 E HA 0.427 4.070 4.350 -1.179 0.000 0.282 239 E C -1.192 175.476 176.600 0.114 0.000 0.992 239 E CA -0.694 55.795 56.400 0.148 0.000 0.803 239 E CB 1.463 31.356 29.700 0.322 0.000 1.090 239 E HN 0.802 nan 8.360 nan 0.000 0.396 240 L N 5.877 127.099 121.223 -0.002 0.000 2.290 240 L HA 0.290 3.923 4.340 -1.179 0.000 0.284 240 L C -0.323 176.542 176.870 -0.009 0.000 1.078 240 L CA -0.520 54.307 54.840 -0.022 0.000 0.815 240 L CB 0.685 42.660 42.059 -0.141 0.000 1.162 240 L HN 0.523 nan 8.230 nan 0.000 0.435 241 L N 6.153 127.405 121.223 0.049 0.000 2.313 241 L HA 0.482 4.115 4.340 -1.179 0.000 0.273 241 L C -0.354 176.589 176.870 0.121 0.000 1.028 241 L CA -0.138 54.757 54.840 0.091 0.000 0.871 241 L CB 1.053 43.196 42.059 0.140 0.000 1.242 241 L HN 0.511 nan 8.230 nan 0.000 0.434 242 I N 2.540 123.083 120.570 -0.046 0.000 2.339 242 I HA 0.754 4.217 4.170 -1.179 0.000 0.290 242 I C 0.594 176.569 176.117 -0.237 0.000 0.994 242 I CA -0.250 60.945 61.300 -0.175 0.000 1.191 242 I CB 1.699 39.330 38.000 -0.615 0.000 1.343 242 I HN 0.639 nan 8.210 nan 0.000 0.458 243 G N 5.321 113.964 108.800 -0.261 0.000 2.428 243 G HA2 0.485 3.738 3.960 -1.179 0.000 0.304 243 G HA3 0.485 3.738 3.960 -1.179 0.000 0.304 243 G C -2.101 172.386 174.900 -0.689 0.000 1.303 243 G CA -0.641 44.077 45.100 -0.636 0.000 0.825 243 G HN 0.556 nan 8.290 nan 0.000 0.484 244 Q N -0.901 118.530 119.800 -0.615 0.000 2.397 244 Q HA 0.683 4.316 4.340 -1.179 0.000 0.275 244 Q C -1.099 174.794 176.000 -0.178 0.000 1.090 244 Q CA -0.901 54.759 55.803 -0.239 0.000 0.809 244 Q CB 2.005 30.708 28.738 -0.058 0.000 1.362 244 Q HN 0.337 nan 8.270 nan 0.000 0.431 245 T N 3.017 117.624 114.554 0.088 0.000 2.779 245 T HA 0.429 4.072 4.350 -1.179 0.000 0.296 245 T C -0.286 174.432 174.700 0.030 0.000 0.938 245 T CA -0.057 62.120 62.100 0.128 0.000 1.119 245 T CB -0.126 68.846 68.868 0.172 0.000 0.891 245 T HN 0.354 nan 8.240 nan 0.000 0.526 246 L N 2.584 123.805 121.223 -0.003 0.000 2.424 246 L HA 0.468 4.100 4.340 -1.179 0.000 0.258 246 L C 0.019 176.865 176.870 -0.040 0.000 0.995 246 L CA -1.069 53.749 54.840 -0.037 0.000 0.821 246 L CB 2.571 44.580 42.059 -0.084 0.000 1.383 246 L HN 0.504 nan 8.230 nan 0.000 0.410 247 E N 1.157 121.332 120.200 -0.042 0.000 2.229 247 E HA 0.521 4.164 4.350 -1.179 0.000 0.283 247 E C -1.142 175.413 176.600 -0.076 0.000 1.030 247 E CA -0.160 56.218 56.400 -0.036 0.000 0.836 247 E CB 2.240 31.928 29.700 -0.021 0.000 1.068 247 E HN 0.196 nan 8.360 nan 0.000 0.401 248 V N 2.940 122.807 119.914 -0.079 0.000 3.188 248 V HA 0.130 3.543 4.120 -1.179 0.000 0.305 248 V C -0.982 175.105 176.094 -0.011 0.000 1.232 248 V CA -0.749 61.465 62.300 -0.143 0.000 1.043 248 V CB 2.431 34.017 31.823 -0.395 0.000 1.068 248 V HN 0.845 nan 8.190 nan 0.000 0.439 249 D N 1.226 121.670 120.400 0.074 0.000 2.348 249 D HA 0.047 3.979 4.640 -1.179 0.000 0.272 249 D C 1.329 177.734 176.300 0.174 0.000 1.237 249 D CA 0.600 54.675 54.000 0.124 0.000 1.042 249 D CB -0.075 40.792 40.800 0.112 0.000 1.117 249 D HN 0.790 nan 8.370 nan 0.000 0.548 250 c N -1.688 116.976 118.600 0.105 0.000 2.539 250 c HA 0.205 4.068 4.570 -1.179 0.000 0.271 250 c C 0.531 174.642 174.090 0.035 0.000 1.412 250 c CA -0.889 55.481 56.329 0.069 0.000 1.729 250 c CB -1.703 40.828 42.510 0.035 0.000 1.739 250 c HN 0.274 nan 8.230 nan 0.000 0.570 251 N N 1.235 119.944 118.700 0.014 0.000 2.424 251 N HA 0.324 4.357 4.740 -1.179 0.000 0.257 251 N C -0.546 174.724 175.510 -0.400 0.000 1.250 251 N CA -0.072 52.861 53.050 -0.196 0.000 0.946 251 N CB 0.642 38.959 38.487 -0.283 0.000 1.175 251 N HN 0.442 nan 8.380 nan 0.000 0.477 252 L N 2.095 123.100 121.223 -0.363 0.000 2.319 252 L HA 0.189 3.822 4.340 -1.179 0.000 0.280 252 L C -0.286 176.325 176.870 -0.432 0.000 1.099 252 L CA -0.021 54.660 54.840 -0.265 0.000 0.828 252 L CB 0.007 41.983 42.059 -0.139 0.000 1.150 252 L HN 0.410 nan 8.230 nan 0.000 0.442 253 H N 2.392 121.463 119.070 0.002 0.000 2.572 253 H HA 0.600 4.449 4.556 -1.179 0.000 0.359 253 H C -0.692 174.639 175.328 0.005 0.000 1.134 253 H CA -0.914 55.135 56.048 0.001 0.000 1.187 253 H CB 1.598 31.360 29.762 -0.001 0.000 1.597 253 H HN 0.478 nan 8.280 nan 0.000 0.524 254 R N 2.597 123.178 120.500 0.135 0.000 2.538 254 R HA 0.439 4.072 4.340 -1.179 0.000 0.292 254 R C -1.546 174.810 176.300 0.093 0.000 1.008 254 R CA -1.083 55.077 56.100 0.100 0.000 0.896 254 R CB 1.307 31.657 30.300 0.085 0.000 1.187 254 R HN 0.348 nan 8.270 nan 0.000 0.440 255 L N 2.310 123.578 121.223 0.075 0.000 2.483 255 L HA 0.343 3.976 4.340 -1.179 0.000 0.275 255 L C 0.519 177.459 176.870 0.117 0.000 1.220 255 L CA 0.967 55.852 54.840 0.076 0.000 0.833 255 L CB 0.959 43.051 42.059 0.055 0.000 1.102 255 L HN 0.912 nan 8.230 nan 0.000 0.490 256 G N 1.292 110.148 108.800 0.093 0.000 2.528 256 G HA2 0.611 3.864 3.960 -1.179 0.000 0.289 256 G HA3 0.611 3.864 3.960 -1.179 0.000 0.289 256 G C -0.381 174.578 174.900 0.097 0.000 1.192 256 G CA -0.016 45.133 45.100 0.081 0.000 0.921 256 G HN 1.210 nan 8.290 nan 0.000 0.512 257 G N -0.955 107.869 108.800 0.040 0.000 2.316 257 G HA2 0.364 3.617 3.960 -1.179 0.000 0.468 257 G HA3 0.364 3.617 3.960 -1.179 0.000 0.468 257 G C -1.288 173.664 174.900 0.088 0.000 1.523 257 G CA -0.613 44.417 45.100 -0.116 0.000 0.972 257 G HN 0.688 nan 8.290 nan 0.000 0.667 258 K N 0.007 120.381 120.400 -0.043 0.000 2.443 258 K HA 0.687 4.300 4.320 -1.179 0.000 0.252 258 K C -1.204 175.534 176.600 0.231 0.000 0.933 258 K CA -0.982 55.375 56.287 0.117 0.000 0.792 258 K CB 1.924 34.443 32.500 0.031 0.000 1.185 258 K HN 0.606 nan 8.250 nan 0.000 0.425 259 L N 3.626 125.021 121.223 0.286 0.000 2.265 259 L HA 0.374 4.007 4.340 -1.179 0.000 0.289 259 L C -0.859 176.112 176.870 0.169 0.000 1.033 259 L CA 0.244 55.253 54.840 0.282 0.000 0.814 259 L CB 1.108 43.277 42.059 0.184 0.000 1.203 259 L HN 0.630 nan 8.230 nan 0.000 0.423 260 E N 3.530 123.824 120.200 0.155 0.000 2.204 260 E HA 0.314 3.957 4.350 -1.179 0.000 0.276 260 E C -0.856 175.790 176.600 0.076 0.000 0.974 260 E CA -0.602 55.849 56.400 0.085 0.000 0.815 260 E CB 1.225 30.940 29.700 0.025 0.000 1.119 260 E HN 0.643 nan 8.360 nan 0.000 0.393 261 N N 2.487 121.203 118.700 0.027 0.000 2.434 261 N HA 0.214 4.247 4.740 -1.179 0.000 0.272 261 N C -0.775 174.587 175.510 -0.247 0.000 1.040 261 N CA -0.190 52.810 53.050 -0.084 0.000 0.956 261 N CB 1.077 39.572 38.487 0.014 0.000 1.108 261 N HN 0.110 nan 8.380 nan 0.000 0.481 262 K N 1.134 121.230 120.400 -0.507 0.000 2.443 262 K HA 0.491 4.104 4.320 -1.179 0.000 0.251 262 K C -1.057 175.275 176.600 -0.448 0.000 0.972 262 K CA -0.757 55.197 56.287 -0.555 0.000 0.833 262 K CB 2.345 34.283 32.500 -0.935 0.000 1.317 262 K HN 0.343 nan 8.250 nan 0.000 0.441 263 T N 1.622 116.087 114.554 -0.149 0.000 2.841 263 T HA 0.249 3.892 4.350 -1.179 0.000 0.283 263 T C -0.871 173.969 174.700 0.234 0.000 1.000 263 T CA -0.700 61.446 62.100 0.076 0.000 0.977 263 T CB 1.046 69.955 68.868 0.069 0.000 0.979 263 T HN 0.221 nan 8.240 nan 0.000 0.446 264 L N 3.866 125.284 121.223 0.325 0.000 2.433 264 L HA 0.220 3.852 4.340 -1.179 0.000 0.275 264 L C 0.683 177.664 176.870 0.185 0.000 1.128 264 L CA 0.117 55.084 54.840 0.210 0.000 0.875 264 L CB -0.363 41.676 42.059 -0.033 0.000 1.171 264 L HN 0.613 nan 8.230 nan 0.000 0.463 265 E N 3.699 123.990 120.200 0.151 0.000 2.534 265 E HA 0.138 3.781 4.350 -1.179 0.000 0.264 265 E C 1.109 177.814 176.600 0.174 0.000 0.981 265 E CA 0.895 57.372 56.400 0.129 0.000 0.948 265 E CB 0.204 29.954 29.700 0.083 0.000 0.934 265 E HN 0.920 nan 8.360 nan 0.000 0.459 266 G N 2.228 111.071 108.800 0.072 0.000 2.186 266 G HA2 -0.271 2.982 3.960 -1.179 0.000 0.266 266 G HA3 -0.271 2.982 3.960 -1.179 0.000 0.266 266 G C 0.238 175.013 174.900 -0.209 0.000 0.982 266 G CA 0.784 45.848 45.100 -0.059 0.000 0.670 266 G HN 0.751 nan 8.290 nan 0.000 0.533 267 W N -1.518 119.697 121.300 -0.142 0.000 2.974 267 W HA 0.433 4.946 4.660 -0.246 0.000 0.250 267 W C 1.852 178.352 176.519 -0.031 0.000 1.074 267 W CA 0.620 57.806 57.345 -0.266 0.000 1.410 267 W CB 0.176 29.269 29.460 -0.612 0.000 0.846 267 W HN 1.070 nan 8.180 nan 0.000 0.680 268 G N 0.650 109.631 108.800 0.302 0.000 2.153 268 G HA2 -0.306 2.946 3.960 -1.179 0.000 0.252 268 G HA3 -0.306 2.946 3.960 -1.179 0.000 0.252 268 G C -0.320 174.883 174.900 0.505 0.000 0.994 268 G CA -0.109 45.183 45.100 0.321 0.000 0.698 268 G HN 0.035 nan 8.290 nan 0.000 0.521 269 F N 2.155 122.210 119.950 0.176 0.000 2.410 269 F HA 0.500 4.427 4.527 -1.001 0.000 0.349 269 F C -1.194 174.711 175.800 0.174 0.000 1.117 269 F CA -3.274 54.815 58.000 0.149 0.000 1.104 269 F CB 1.657 40.684 39.000 0.046 0.000 1.122 269 F HN -0.057 nan 8.300 nan 0.000 0.483 270 P HA 0.348 nan 4.420 nan 0.000 0.284 270 P C -1.707 175.648 177.300 0.092 0.000 1.258 270 P CA -0.276 62.862 63.100 0.063 0.000 0.824 270 P CB 1.870 33.527 31.700 -0.073 0.000 1.038 271 Y N -0.510 119.597 120.300 -0.321 0.000 2.571 271 Y HA 0.673 4.510 4.550 -1.188 0.000 0.341 271 Y C -1.761 173.802 175.900 -0.562 0.000 1.076 271 Y CA -1.567 56.357 58.100 -0.294 0.000 1.029 271 Y CB 0.750 39.286 38.460 0.126 0.000 1.308 271 Y HN 0.226 nan 8.280 nan 0.000 0.461 272 Y N 0.980 121.395 120.300 0.191 0.000 2.468 272 Y HA 0.731 4.582 4.550 -1.166 0.000 0.342 272 Y C -0.753 175.291 175.900 0.241 0.000 1.021 272 Y CA -1.501 56.658 58.100 0.099 0.000 1.079 272 Y CB 2.259 40.764 38.460 0.075 0.000 1.226 272 Y HN 0.547 nan 8.280 nan 0.000 0.460 273 V N 3.715 123.801 119.914 0.286 0.000 2.444 273 V HA 0.275 3.688 4.120 -1.179 0.000 0.294 273 V C -1.232 175.044 176.094 0.302 0.000 1.022 273 V CA -0.846 61.624 62.300 0.284 0.000 0.850 273 V CB 1.427 33.325 31.823 0.127 0.000 0.992 273 V HN 0.572 nan 8.190 nan 0.000 0.426 274 F N 6.839 126.874 119.950 0.142 0.000 2.388 274 F HA 0.721 4.539 4.527 -1.181 0.000 0.358 274 F C -0.083 175.762 175.800 0.075 0.000 1.122 274 F CA -0.820 57.235 58.000 0.091 0.000 1.056 274 F CB 0.742 39.791 39.000 0.081 0.000 1.155 274 F HN 0.733 nan 8.300 nan 0.000 0.461 275 D N 3.281 123.410 120.400 -0.452 0.000 2.798 275 D HA 0.295 4.228 4.640 -1.179 0.000 0.308 275 D C -0.955 175.071 176.300 -0.455 0.000 1.187 275 D CA -0.765 52.997 54.000 -0.397 0.000 1.033 275 D CB 1.064 41.778 40.800 -0.144 0.000 1.445 275 D HN 0.453 nan 8.370 nan 0.000 0.550 276 K N -0.702 119.539 120.400 -0.264 0.000 3.117 276 K HA -0.083 3.530 4.320 -1.179 0.000 0.269 276 K C -0.428 176.042 176.600 -0.216 0.000 1.098 276 K CA 0.371 56.546 56.287 -0.187 0.000 0.785 276 K CB -1.903 30.518 32.500 -0.132 0.000 1.242 276 K HN 0.332 nan 8.250 nan 0.000 0.491 277 V N 1.667 121.421 119.914 -0.268 0.000 2.655 277 V HA 0.151 3.564 4.120 -1.179 0.000 0.300 277 V C 0.891 176.935 176.094 -0.084 0.000 1.044 277 V CA 0.501 62.683 62.300 -0.198 0.000 1.095 277 V CB 1.348 33.075 31.823 -0.159 0.000 0.952 277 V HN 0.463 nan 8.190 nan 0.000 0.485 278 S N 2.599 118.276 115.700 -0.038 0.000 2.588 278 S HA 0.603 4.365 4.470 -1.179 0.000 0.275 278 S C -0.477 174.124 174.600 0.002 0.000 1.130 278 S CA -0.848 57.342 58.200 -0.016 0.000 0.855 278 S CB 1.665 64.858 63.200 -0.012 0.000 1.116 278 S HN 0.568 nan 8.310 nan 0.000 0.472 279 S N 2.625 118.326 115.700 0.002 0.000 2.566 279 S HA 0.303 4.066 4.470 -1.179 0.000 0.280 279 S C -2.209 172.404 174.600 0.022 0.000 1.343 279 S CA -0.359 57.844 58.200 0.005 0.000 1.036 279 S CB -0.680 62.521 63.200 0.002 0.000 0.866 279 S HN 0.653 nan 8.310 nan 0.000 0.526 280 P HA 0.122 nan 4.420 nan 0.000 0.269 280 P C -0.630 176.722 177.300 0.086 0.000 1.211 280 P CA -0.401 62.739 63.100 0.068 0.000 0.781 280 P CB 0.213 31.963 31.700 0.083 0.000 0.877 281 V N -1.601 118.367 119.914 0.091 0.000 2.769 281 V HA 0.912 4.325 4.120 -1.179 0.000 0.312 281 V C -0.339 175.793 176.094 0.065 0.000 1.058 281 V CA -0.646 61.692 62.300 0.063 0.000 0.952 281 V CB 1.674 33.518 31.823 0.034 0.000 1.019 281 V HN 0.733 nan 8.190 nan 0.000 0.445 282 S N 0.600 116.310 115.700 0.016 0.000 2.615 282 S HA 0.655 4.418 4.470 -1.179 0.000 0.269 282 S C -0.294 174.246 174.600 -0.101 0.000 1.161 282 S CA -0.327 57.816 58.200 -0.096 0.000 0.817 282 S CB 1.162 64.238 63.200 -0.207 0.000 1.131 282 S HN 1.489 nan 8.310 nan 0.000 0.467 283 T N -0.874 113.583 114.554 -0.162 0.000 2.898 283 T HA 0.474 4.116 4.350 -1.179 0.000 0.301 283 T C 0.351 175.004 174.700 -0.078 0.000 1.049 283 T CA -0.528 61.508 62.100 -0.106 0.000 1.095 283 T CB -0.068 68.733 68.868 -0.112 0.000 0.976 283 T HN 0.614 nan 8.240 nan 0.000 0.539 284 M N 2.274 121.846 119.600 -0.046 0.000 3.123 284 M HA 0.288 4.061 4.480 -1.179 0.000 0.283 284 M C 0.121 176.408 176.300 -0.021 0.000 1.191 284 M CA -0.455 54.830 55.300 -0.026 0.000 1.012 284 M CB -0.405 32.186 32.600 -0.016 0.000 1.247 284 M HN 0.695 nan 8.290 nan 0.000 0.542 285 M N -0.675 118.909 119.600 -0.027 0.000 2.613 285 M HA 0.889 4.662 4.480 -1.179 0.000 0.301 285 M C -0.466 175.828 176.300 -0.009 0.000 1.205 285 M CA -0.686 54.603 55.300 -0.018 0.000 0.950 285 M CB 1.321 33.907 32.600 -0.023 0.000 1.585 285 M HN 0.118 nan 8.290 nan 0.000 0.490 286 A N 1.059 123.877 122.820 -0.004 0.000 2.310 286 A HA 0.643 4.256 4.320 -1.179 0.000 0.299 286 A C -0.621 176.966 177.584 0.005 0.000 1.147 286 A CA -0.684 51.355 52.037 0.002 0.000 0.818 286 A CB 0.369 19.370 19.000 0.002 0.000 1.096 286 A HN 0.970 nan 8.150 nan 0.000 0.495 287 c N 2.096 120.703 118.600 0.011 0.000 2.349 287 c HA 0.578 4.441 4.570 -1.179 0.000 0.361 287 c C -0.559 173.538 174.090 0.012 0.000 1.189 287 c CA -0.444 55.893 56.329 0.014 0.000 2.155 287 c CB 0.558 43.082 42.510 0.024 0.000 2.336 287 c HN 0.928 nan 8.230 nan 0.000 0.540 288 P HA 0.078 nan 4.420 nan 0.000 0.203 288 P C 0.821 178.127 177.300 0.009 0.000 1.202 288 P CA 1.532 64.638 63.100 0.009 0.000 0.917 288 P CB -0.086 31.619 31.700 0.009 0.000 0.750 289 D N -1.566 118.840 120.400 0.010 0.000 2.370 289 D HA 0.341 4.274 4.640 -1.179 0.000 0.230 289 D C 1.267 177.574 176.300 0.011 0.000 1.143 289 D CA 0.426 54.431 54.000 0.009 0.000 0.834 289 D CB -1.064 39.741 40.800 0.008 0.000 0.944 289 D HN 0.374 nan 8.370 nan 0.000 0.504 290 G N -0.685 108.123 108.800 0.013 0.000 2.225 290 G HA2 -0.005 3.248 3.960 -1.179 0.000 0.272 290 G HA3 -0.005 3.248 3.960 -1.179 0.000 0.272 290 G C 0.836 175.744 174.900 0.014 0.000 0.996 290 G CA 1.040 46.148 45.100 0.014 0.000 0.710 290 G HN 1.483 nan 8.290 nan 0.000 0.522 291 K N 0.830 121.238 120.400 0.014 0.000 2.220 291 K HA 0.546 4.159 4.320 -1.179 0.000 0.283 291 K C 0.712 177.322 176.600 0.016 0.000 1.098 291 K CA 0.285 56.580 56.287 0.013 0.000 0.928 291 K CB 0.098 32.605 32.500 0.012 0.000 1.214 291 K HN 0.632 nan 8.250 nan 0.000 0.442 292 K N 1.097 121.505 120.400 0.013 0.000 2.319 292 K HA 0.194 3.807 4.320 -1.179 0.000 0.265 292 K C -0.131 176.475 176.600 0.010 0.000 1.000 292 K CA -0.051 56.243 56.287 0.011 0.000 0.943 292 K CB 0.709 33.209 32.500 0.001 0.000 0.950 292 K HN 0.817 nan 8.250 nan 0.000 0.485 293 E N 1.491 121.697 120.200 0.011 0.000 2.340 293 E HA 0.140 3.783 4.350 -1.179 0.000 0.273 293 E C -1.509 175.097 176.600 0.010 0.000 0.891 293 E CA -0.947 55.461 56.400 0.014 0.000 0.757 293 E CB 1.453 31.166 29.700 0.022 0.000 1.231 293 E HN 0.481 nan 8.360 nan 0.000 0.439 294 K N 3.010 123.419 120.400 0.015 0.000 2.201 294 K HA 0.451 4.064 4.320 -1.179 0.000 0.278 294 K C -0.755 175.868 176.600 0.039 0.000 1.027 294 K CA -0.592 55.707 56.287 0.020 0.000 0.909 294 K CB 1.186 33.699 32.500 0.022 0.000 1.062 294 K HN 0.423 nan 8.250 nan 0.000 0.465 295 K N 1.676 122.106 120.400 0.050 0.000 2.555 295 K HA 0.334 3.947 4.320 -1.179 0.000 0.279 295 K C -1.484 175.202 176.600 0.144 0.000 0.986 295 K CA -1.021 55.321 56.287 0.091 0.000 0.880 295 K CB 0.887 33.434 32.500 0.079 0.000 1.474 295 K HN 0.367 nan 8.250 nan 0.000 0.433 296 F N 2.128 122.081 119.950 0.006 0.000 2.438 296 F HA 0.228 4.047 4.527 -1.180 0.000 0.360 296 F C -0.579 175.234 175.800 0.023 0.000 1.118 296 F CA -0.524 57.481 58.000 0.008 0.000 1.164 296 F CB 0.775 39.776 39.000 0.002 0.000 1.131 296 F HN 0.211 nan 8.300 nan 0.000 0.527 297 V N 5.939 125.689 119.914 -0.274 0.000 2.406 297 V HA 0.235 3.648 4.120 -1.179 0.000 0.272 297 V C 0.337 176.228 176.094 -0.338 0.000 1.043 297 V CA -0.403 61.783 62.300 -0.191 0.000 0.915 297 V CB 1.075 32.823 31.823 -0.124 0.000 0.988 297 V HN 0.738 nan 8.190 nan 0.000 0.466 298 T N 4.765 119.224 114.554 -0.158 0.000 2.837 298 T HA 0.609 4.251 4.350 -1.179 0.000 0.285 298 T C 0.340 175.033 174.700 -0.012 0.000 0.984 298 T CA -0.140 61.887 62.100 -0.122 0.000 1.049 298 T CB 1.449 70.328 68.868 0.018 0.000 0.947 298 T HN 0.902 nan 8.240 nan 0.000 0.472 299 A N 2.654 125.463 122.820 -0.018 0.000 2.371 299 A HA 0.419 4.032 4.320 -1.179 0.000 0.257 299 A C -0.661 176.984 177.584 0.102 0.000 1.089 299 A CA -0.377 51.714 52.037 0.090 0.000 0.794 299 A CB -0.026 19.075 19.000 0.168 0.000 1.029 299 A HN 0.850 nan 8.150 nan 0.000 0.488 300 Y N 3.369 123.691 120.300 0.038 0.000 2.556 300 Y HA 0.360 4.204 4.550 -1.177 0.000 0.352 300 Y C 0.582 176.500 175.900 0.030 0.000 1.006 300 Y CA -0.462 57.654 58.100 0.026 0.000 1.277 300 Y CB 0.285 38.762 38.460 0.028 0.000 1.136 300 Y HN 0.571 nan 8.280 nan 0.000 0.523 301 L N 5.001 125.956 121.223 -0.448 0.000 2.209 301 L HA 0.162 3.795 4.340 -1.179 0.000 0.207 301 L C 1.719 178.286 176.870 -0.505 0.000 1.094 301 L CA 0.753 55.382 54.840 -0.351 0.000 0.790 301 L CB -0.823 41.082 42.059 -0.257 0.000 0.932 301 L HN 0.968 nan 8.230 nan 0.000 0.447 302 G N 0.398 108.619 108.800 -0.964 0.000 2.512 302 G HA2 -0.318 2.935 3.960 -1.179 0.000 0.254 302 G HA3 -0.318 2.935 3.960 -1.179 0.000 0.254 302 G C 0.277 174.986 174.900 -0.317 0.000 1.199 302 G CA 0.179 44.880 45.100 -0.667 0.000 0.941 302 G HN 0.166 nan 8.290 nan 0.000 0.569 303 D N 0.817 121.111 120.400 -0.176 0.000 2.178 303 D HA 0.074 4.007 4.640 -1.179 0.000 0.202 303 D C 2.735 178.955 176.300 -0.132 0.000 0.974 303 D CA 1.754 55.672 54.000 -0.135 0.000 0.841 303 D CB -0.593 40.158 40.800 -0.081 0.000 0.953 303 D HN 0.837 nan 8.370 nan 0.000 0.478 304 A N 0.651 123.400 122.820 -0.119 0.000 2.178 304 A HA 0.002 3.614 4.320 -1.179 0.000 0.218 304 A C 2.149 179.640 177.584 -0.155 0.000 1.157 304 A CA 1.590 53.568 52.037 -0.098 0.000 0.689 304 A CB -0.531 18.436 19.000 -0.055 0.000 0.787 304 A HN 0.283 nan 8.150 nan 0.000 0.465 305 G N -2.109 106.577 108.800 -0.190 0.000 3.088 305 G HA2 0.340 3.593 3.960 -1.179 0.000 0.217 305 G HA3 0.340 3.593 3.960 -1.179 0.000 0.217 305 G C 0.349 175.138 174.900 -0.185 0.000 1.159 305 G CA -0.048 44.928 45.100 -0.207 0.000 0.760 305 G HN 0.359 nan 8.290 nan 0.000 0.550 306 M N 1.889 121.381 119.600 -0.180 0.000 2.069 306 M HA 0.515 4.288 4.480 -1.179 0.000 0.349 306 M C -0.700 175.519 176.300 -0.134 0.000 1.194 306 M CA -0.513 54.684 55.300 -0.173 0.000 1.081 306 M CB 0.573 33.043 32.600 -0.216 0.000 1.500 306 M HN -0.145 nan 8.290 nan 0.000 0.438 307 L N 2.748 123.902 121.223 -0.115 0.000 2.322 307 L HA 0.615 4.248 4.340 -1.179 0.000 0.269 307 L C 0.246 177.101 176.870 -0.024 0.000 1.012 307 L CA -1.167 53.620 54.840 -0.088 0.000 0.815 307 L CB 1.676 43.646 42.059 -0.149 0.000 1.295 307 L HN 0.557 nan 8.230 nan 0.000 0.438 308 R N 0.713 121.216 120.500 0.004 0.000 2.442 308 R HA 0.074 3.707 4.340 -1.179 0.000 0.291 308 R C -1.016 175.328 176.300 0.072 0.000 1.069 308 R CA -0.323 55.806 56.100 0.049 0.000 1.022 308 R CB 0.365 30.693 30.300 0.046 0.000 0.976 308 R HN 0.426 nan 8.270 nan 0.000 0.443 309 Y N 4.712 125.012 120.300 0.000 0.000 2.496 309 Y HA 0.079 3.922 4.550 -1.177 0.000 0.334 309 Y C -0.621 175.275 175.900 -0.006 0.000 1.080 309 Y CA 0.309 58.408 58.100 -0.001 0.000 1.355 309 Y CB 0.350 38.821 38.460 0.018 0.000 1.193 309 Y HN 0.620 nan 8.280 nan 0.000 0.523 310 N N 3.043 121.736 118.700 -0.012 0.000 2.664 310 N HA 0.043 4.076 4.740 -1.179 0.000 0.268 310 N C -0.250 175.228 175.510 -0.053 0.000 1.222 310 N CA 0.121 53.199 53.050 0.047 0.000 0.805 310 N CB 0.803 39.295 38.487 0.010 0.000 1.399 310 N HN 0.510 nan 8.380 nan 0.000 0.547 311 S N 2.144 117.870 115.700 0.044 0.000 2.603 311 S HA 0.005 3.768 4.470 -1.179 0.000 0.229 311 S C 1.289 175.885 174.600 -0.007 0.000 0.972 311 S CA 0.500 58.702 58.200 0.004 0.000 0.935 311 S CB -0.005 63.261 63.200 0.111 0.000 0.769 311 S HN 0.532 nan 8.310 nan 0.000 0.536 312 K N 0.117 120.512 120.400 -0.008 0.000 2.296 312 K HA 0.278 3.891 4.320 -1.179 0.000 0.200 312 K C 0.195 176.759 176.600 -0.059 0.000 1.048 312 K CA 0.529 56.805 56.287 -0.019 0.000 0.966 312 K CB -0.003 32.489 32.500 -0.013 0.000 0.754 312 K HN 0.400 nan 8.250 nan 0.000 0.466 313 L N 0.722 121.889 121.223 -0.093 0.000 2.371 313 L HA 0.414 4.047 4.340 -1.179 0.000 0.262 313 L C -2.624 174.190 176.870 -0.093 0.000 1.006 313 L CA -2.488 52.280 54.840 -0.120 0.000 0.818 313 L CB 2.097 44.020 42.059 -0.226 0.000 1.354 313 L HN -0.189 nan 8.230 nan 0.000 0.415 314 P HA 0.370 nan 4.420 nan 0.000 0.288 314 P C -0.870 176.357 177.300 -0.121 0.000 1.267 314 P CA -0.364 62.667 63.100 -0.115 0.000 0.815 314 P CB 0.851 32.478 31.700 -0.122 0.000 0.989 315 I N 2.264 122.748 120.570 -0.145 0.000 2.396 315 I HA 0.181 3.644 4.170 -1.179 0.000 0.289 315 I C -0.211 175.853 176.117 -0.088 0.000 1.056 315 I CA -0.340 60.920 61.300 -0.067 0.000 1.365 315 I CB 0.642 38.555 38.000 -0.144 0.000 1.407 315 I HN -0.025 nan 8.210 nan 0.000 0.509 316 V N 7.588 127.497 119.914 -0.009 0.000 2.407 316 V HA 0.394 3.807 4.120 -1.179 0.000 0.291 316 V C -0.137 176.022 176.094 0.109 0.000 1.018 316 V CA -0.635 61.599 62.300 -0.110 0.000 0.842 316 V CB 1.733 33.335 31.823 -0.369 0.000 0.996 316 V HN 0.413 nan 8.190 nan 0.000 0.426 317 V N 4.788 124.707 119.914 0.008 0.000 2.555 317 V HA 0.524 3.937 4.120 -1.179 0.000 0.302 317 V C -1.189 174.905 176.094 -0.001 0.000 1.038 317 V CA -0.873 61.516 62.300 0.148 0.000 0.887 317 V CB 1.840 33.734 31.823 0.119 0.000 0.991 317 V HN 0.724 nan 8.190 nan 0.000 0.434 318 Y N 2.599 123.007 120.300 0.180 0.000 2.369 318 Y HA 0.628 4.468 4.550 -1.183 0.000 0.337 318 Y C 0.773 176.782 175.900 0.181 0.000 0.961 318 Y CA -0.540 57.652 58.100 0.153 0.000 1.186 318 Y CB 1.819 40.374 38.460 0.158 0.000 1.139 318 Y HN 0.808 nan 8.280 nan 0.000 0.494 319 T N 0.945 115.657 114.554 0.264 0.000 2.907 319 T HA 0.664 4.307 4.350 -1.179 0.000 0.290 319 T C -3.042 171.769 174.700 0.185 0.000 1.066 319 T CA -3.124 59.143 62.100 0.277 0.000 1.012 319 T CB 2.317 71.357 68.868 0.287 0.000 1.184 319 T HN 0.084 nan 8.240 nan 0.000 0.522 320 P HA 0.192 nan 4.420 nan 0.000 0.272 320 P C 0.239 177.596 177.300 0.095 0.000 1.223 320 P CA -0.151 63.005 63.100 0.094 0.000 0.784 320 P CB 0.330 32.065 31.700 0.058 0.000 0.923 321 D N 0.578 121.021 120.400 0.071 0.000 2.351 321 D HA -0.198 3.735 4.640 -1.179 0.000 0.216 321 D C 0.668 177.006 176.300 0.063 0.000 0.968 321 D CA 1.036 55.073 54.000 0.062 0.000 0.899 321 D CB -0.791 40.037 40.800 0.047 0.000 0.907 321 D HN 0.297 nan 8.370 nan 0.000 0.514 322 N N -0.062 118.677 118.700 0.066 0.000 2.235 322 N HA 0.045 4.078 4.740 -1.179 0.000 0.209 322 N C -0.716 174.846 175.510 0.087 0.000 1.122 322 N CA -0.312 52.777 53.050 0.065 0.000 0.845 322 N CB 0.508 39.023 38.487 0.047 0.000 1.004 322 N HN 0.107 nan 8.380 nan 0.000 0.499 323 V N 0.667 120.650 119.914 0.115 0.000 2.459 323 V HA 0.317 3.730 4.120 -1.179 0.000 0.295 323 V C -0.721 175.468 176.094 0.159 0.000 1.029 323 V CA -0.815 61.576 62.300 0.151 0.000 0.874 323 V CB 1.622 33.585 31.823 0.234 0.000 0.985 323 V HN 0.122 nan 8.190 nan 0.000 0.438 324 D N 2.630 123.158 120.400 0.214 0.000 2.198 324 D HA 0.586 4.518 4.640 -1.179 0.000 0.247 324 D C -0.646 175.794 176.300 0.233 0.000 1.010 324 D CA -0.152 53.989 54.000 0.234 0.000 0.880 324 D CB 2.398 43.390 40.800 0.320 0.000 1.209 324 D HN 0.242 nan 8.370 nan 0.000 0.451 325 V N 2.193 122.182 119.914 0.125 0.000 2.495 325 V HA 0.444 3.857 4.120 -1.179 0.000 0.298 325 V C 0.218 176.358 176.094 0.077 0.000 1.031 325 V CA -0.611 61.743 62.300 0.091 0.000 0.871 325 V CB 1.708 33.556 31.823 0.042 0.000 0.988 325 V HN 0.342 nan 8.190 nan 0.000 0.432 326 K N 3.291 123.740 120.400 0.081 0.000 2.433 326 K HA 0.798 4.411 4.320 -1.179 0.000 0.252 326 K C -1.710 174.972 176.600 0.137 0.000 1.015 326 K CA -0.865 55.434 56.287 0.020 0.000 0.860 326 K CB 2.885 35.296 32.500 -0.149 0.000 1.359 326 K HN 0.736 nan 8.250 nan 0.000 0.452 327 Y N -1.739 118.534 120.300 -0.046 0.000 2.609 327 Y HA 0.642 4.487 4.550 -1.175 0.000 0.336 327 Y C -1.413 174.483 175.900 -0.006 0.000 1.129 327 Y CA -1.237 56.850 58.100 -0.021 0.000 1.040 327 Y CB 1.514 39.952 38.460 -0.036 0.000 1.310 327 Y HN 0.539 nan 8.280 nan 0.000 0.460 328 R N 1.651 122.261 120.500 0.185 0.000 2.673 328 R HA 0.813 4.446 4.340 -1.179 0.000 0.281 328 R C -2.213 174.227 176.300 0.233 0.000 0.991 328 R CA -0.921 55.230 56.100 0.086 0.000 0.896 328 R CB 2.435 32.742 30.300 0.012 0.000 1.201 328 R HN 0.739 nan 8.270 nan 0.000 0.457 329 V N 3.490 123.498 119.914 0.156 0.000 2.427 329 V HA 0.432 3.845 4.120 -1.179 0.000 0.286 329 V C -0.882 175.291 176.094 0.131 0.000 1.034 329 V CA -0.512 61.936 62.300 0.247 0.000 0.893 329 V CB 1.202 33.182 31.823 0.261 0.000 0.982 329 V HN 0.668 nan 8.190 nan 0.000 0.452 330 W N 3.589 124.939 121.300 0.084 0.000 2.478 330 W HA 0.647 4.600 4.660 -1.179 0.000 0.318 330 W C 0.132 176.669 176.519 0.030 0.000 1.062 330 W CA -0.582 56.791 57.345 0.046 0.000 1.210 330 W CB 1.298 30.781 29.460 0.039 0.000 1.325 330 W HN 0.370 nan 8.180 nan 0.000 0.496 331 K N 2.479 123.004 120.400 0.208 0.000 2.376 331 K HA 0.737 4.350 4.320 -1.179 0.000 0.257 331 K C -0.213 176.453 176.600 0.110 0.000 0.939 331 K CA -0.660 55.693 56.287 0.110 0.000 0.809 331 K CB 1.158 33.677 32.500 0.031 0.000 1.121 331 K HN 0.544 nan 8.250 nan 0.000 0.425 332 A N 3.527 126.398 122.820 0.084 0.000 2.445 332 A HA 0.129 3.742 4.320 -1.179 0.000 0.242 332 A C -0.209 177.401 177.584 0.043 0.000 1.075 332 A CA -0.196 51.882 52.037 0.068 0.000 0.777 332 A CB 0.032 19.059 19.000 0.045 0.000 1.013 332 A HN 0.883 nan 8.150 nan 0.000 0.493 333 E N 1.304 121.529 120.200 0.042 0.000 2.318 333 E HA 0.332 3.975 4.350 -1.179 0.000 0.265 333 E C -0.258 176.352 176.600 0.018 0.000 1.069 333 E CA -0.484 55.931 56.400 0.026 0.000 0.893 333 E CB 0.643 30.360 29.700 0.028 0.000 1.076 333 E HN 0.568 nan 8.360 nan 0.000 0.414 334 E N 1.035 121.241 120.200 0.010 0.000 2.047 334 E HA -0.113 3.530 4.350 -1.179 0.000 0.191 334 E C 0.158 176.763 176.600 0.008 0.000 0.987 334 E CA 1.103 57.507 56.400 0.007 0.000 0.799 334 E CB -0.044 29.658 29.700 0.002 0.000 0.752 334 E HN 0.460 nan 8.360 nan 0.000 0.449 335 K N 1.572 121.978 120.400 0.009 0.000 2.379 335 K HA 0.137 3.749 4.320 -1.179 0.000 0.284 335 K C -0.218 176.388 176.600 0.011 0.000 1.044 335 K CA -0.125 56.168 56.287 0.009 0.000 0.974 335 K CB 0.185 32.690 32.500 0.009 0.000 0.962 335 K HN 0.148 nan 8.250 nan 0.000 0.474 336 I N 1.139 121.715 120.570 0.010 0.000 2.525 336 I HA 0.454 3.917 4.170 -1.179 0.000 0.301 336 I C -0.820 175.302 176.117 0.009 0.000 0.992 336 I CA -0.607 60.699 61.300 0.010 0.000 1.162 336 I CB 1.725 39.731 38.000 0.009 0.000 1.332 336 I HN 0.589 nan 8.210 nan 0.000 0.458 337 D N 3.663 124.069 120.400 0.010 0.000 2.553 337 D HA 0.438 4.371 4.640 -1.179 0.000 0.249 337 D C -1.145 175.160 176.300 0.008 0.000 1.062 337 D CA -0.595 53.410 54.000 0.009 0.000 1.085 337 D CB 1.925 42.731 40.800 0.010 0.000 1.350 337 D HN 0.617 nan 8.370 nan 0.000 0.575 338 N N -0.170 118.534 118.700 0.007 0.000 2.269 338 N HA 0.470 4.503 4.740 -1.179 0.000 0.304 338 N C -0.602 174.912 175.510 0.006 0.000 1.072 338 N CA -0.465 52.589 53.050 0.006 0.000 0.802 338 N CB 2.204 40.694 38.487 0.005 0.000 1.348 338 N HN 0.370 nan 8.380 nan 0.000 0.484 339 A N 0.893 123.717 122.820 0.006 0.000 2.406 339 A HA 0.337 3.950 4.320 -1.179 0.000 0.243 339 A C 0.104 177.691 177.584 0.005 0.000 1.082 339 A CA -0.366 51.675 52.037 0.006 0.000 0.786 339 A CB 0.508 19.511 19.000 0.005 0.000 1.029 339 A HN 0.451 nan 8.150 nan 0.000 0.495 340 V N 2.673 122.590 119.914 0.005 0.000 2.495 340 V HA 0.533 3.946 4.120 -1.179 0.000 0.298 340 V C -0.293 175.804 176.094 0.004 0.000 1.031 340 V CA -0.615 61.688 62.300 0.004 0.000 0.871 340 V CB 1.596 33.422 31.823 0.004 0.000 0.988 340 V HN 0.723 nan 8.190 nan 0.000 0.432 341 V N 8.781 128.697 119.914 0.003 0.000 2.508 341 V HA 0.599 4.011 4.120 -1.179 0.000 0.281 341 V C 0.500 176.596 176.094 0.003 0.000 1.041 341 V CA 0.383 62.685 62.300 0.003 0.000 1.016 341 V CB 0.347 32.171 31.823 0.003 0.000 0.984 341 V HN 1.137 nan 8.190 nan 0.000 0.478 342 R N 0.000 120.502 120.500 0.003 0.000 2.786 342 R HA 0.000 3.633 4.340 -1.179 0.000 0.208 342 R CA 0.000 56.102 56.100 0.003 0.000 0.921 342 R CB 0.000 30.302 30.300 0.003 0.000 0.687 342 R HN 0.000 nan 8.270 nan 0.000 0.535