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 1cqs_1_B DATA FIRST_RESID 202 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVENP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL GXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IEVMRFDEHG RIQTMQAYWS EVNLSV 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 202 N HA 0.000 nan 4.740 nan 0.000 0.220 202 N C 0.000 175.522 175.510 0.020 0.000 1.280 202 N CA 0.000 53.073 53.050 0.038 0.000 0.885 202 N CB 0.000 38.507 38.487 0.034 0.000 1.341 203 L N -2.571 118.664 121.223 0.020 0.000 1.903 203 L HA 0.024 4.365 4.340 0.001 0.000 0.501 203 L C -2.076 174.791 176.870 -0.005 0.000 0.732 203 L CA 0.444 55.285 54.840 0.001 0.000 3.209 203 L CB -1.356 40.690 42.059 -0.023 0.000 0.704 203 L HN 0.671 nan 8.230 nan 0.000 0.767 204 P HA 0.140 nan 4.420 nan 0.000 0.264 204 P C -0.375 176.898 177.300 -0.045 0.000 1.179 204 P CA 0.686 63.747 63.100 -0.065 0.000 0.763 204 P CB 0.256 31.861 31.700 -0.158 0.000 0.806 205 T N -0.833 113.695 114.554 -0.042 0.000 2.726 205 T HA 0.355 4.706 4.350 0.001 0.000 0.294 205 T C 1.453 176.125 174.700 -0.046 0.000 1.013 205 T CA -0.038 62.058 62.100 -0.006 0.000 0.996 205 T CB 0.413 69.285 68.868 0.008 0.000 1.016 205 T HN 0.322 nan 8.240 nan 0.000 0.529 206 A N 0.076 122.874 122.820 -0.037 0.000 1.940 206 A HA -0.114 4.206 4.320 0.001 0.000 0.219 206 A C 2.499 180.030 177.584 -0.088 0.000 1.176 206 A CA 1.840 53.803 52.037 -0.123 0.000 0.631 206 A CB -1.128 17.741 19.000 -0.219 0.000 0.814 206 A HN 0.924 nan 8.150 nan 0.000 0.446 207 Q N -0.812 118.956 119.800 -0.054 0.000 2.123 207 Q HA -0.136 4.204 4.340 0.001 0.000 0.199 207 Q C 2.002 177.953 176.000 -0.082 0.000 0.966 207 Q CA 1.429 57.200 55.803 -0.053 0.000 0.845 207 Q CB -0.075 28.645 28.738 -0.030 0.000 0.907 207 Q HN 0.773 nan 8.270 nan 0.000 0.439 208 E N -0.383 119.757 120.200 -0.100 0.000 2.106 208 E HA -0.150 4.201 4.350 0.001 0.000 0.192 208 E C 2.034 178.491 176.600 -0.238 0.000 0.984 208 E CA 1.150 57.462 56.400 -0.147 0.000 0.806 208 E CB 0.105 29.718 29.700 -0.145 0.000 0.750 208 E HN 0.137 nan 8.360 nan 0.000 0.458 209 V N 1.674 121.438 119.914 -0.250 0.000 2.343 209 V HA -0.289 3.832 4.120 0.001 0.000 0.247 209 V C 2.273 178.249 176.094 -0.197 0.000 1.051 209 V CA 1.797 63.897 62.300 -0.333 0.000 1.036 209 V CB -0.493 31.222 31.823 -0.179 0.000 0.654 209 V HN 0.271 nan 8.190 nan 0.000 0.451 210 Q N -0.101 119.631 119.800 -0.114 0.000 2.135 210 Q HA -0.162 4.179 4.340 0.001 0.000 0.204 210 Q C 2.363 178.324 176.000 -0.064 0.000 0.981 210 Q CA 1.739 57.505 55.803 -0.062 0.000 0.856 210 Q CB -0.505 28.206 28.738 -0.045 0.000 0.902 210 Q HN 0.726 nan 8.270 nan 0.000 0.425 211 G N 0.637 109.381 108.800 -0.093 0.000 2.394 211 G HA2 -0.169 3.792 3.960 0.001 0.000 0.215 211 G HA3 -0.169 3.792 3.960 0.001 0.000 0.215 211 G C 1.401 176.247 174.900 -0.090 0.000 1.165 211 G CA 0.235 45.287 45.100 -0.079 0.000 0.784 211 G HN 0.148 nan 8.290 nan 0.000 0.535 212 L N -0.157 120.960 121.223 -0.177 0.000 2.083 212 L HA -0.001 4.340 4.340 0.001 0.000 0.209 212 L C 3.057 179.923 176.870 -0.007 0.000 1.083 212 L CA 0.927 55.660 54.840 -0.177 0.000 0.752 212 L CB -0.225 41.508 42.059 -0.543 0.000 0.899 212 L HN 0.229 nan 8.230 nan 0.000 0.433 213 M N -1.160 118.447 119.600 0.013 0.000 2.200 213 M HA -0.124 4.357 4.480 0.001 0.000 0.265 213 M C 2.480 178.835 176.300 0.092 0.000 1.066 213 M CA 1.575 56.945 55.300 0.116 0.000 1.127 213 M CB -0.396 32.273 32.600 0.114 0.000 1.379 213 M HN 0.290 nan 8.290 nan 0.000 0.420 214 A N 0.480 123.323 122.820 0.037 0.000 1.972 214 A HA -0.197 4.124 4.320 0.001 0.000 0.219 214 A C 2.083 179.677 177.584 0.016 0.000 1.169 214 A CA 1.905 53.955 52.037 0.022 0.000 0.635 214 A CB -0.605 18.397 19.000 0.003 0.000 0.810 214 A HN 0.440 nan 8.150 nan 0.000 0.446 215 R N -1.481 119.032 120.500 0.021 0.000 2.075 215 R HA -0.170 4.170 4.340 0.001 0.000 0.232 215 R C 1.991 178.302 176.300 0.018 0.000 1.126 215 R CA 1.929 58.033 56.100 0.007 0.000 0.963 215 R CB -0.863 29.439 30.300 0.003 0.000 0.858 215 R HN 0.568 nan 8.270 nan 0.000 0.435 216 Y N 0.457 120.722 120.300 -0.058 0.000 2.151 216 Y HA -0.209 4.342 4.550 0.001 0.000 0.284 216 Y C 1.676 177.509 175.900 -0.113 0.000 1.166 216 Y CA 1.743 59.796 58.100 -0.079 0.000 1.163 216 Y CB -0.047 38.371 38.460 -0.069 0.000 0.974 216 Y HN 0.066 nan 8.280 nan 0.000 0.511 217 I N 0.408 120.931 120.570 -0.077 0.000 2.394 217 I HA -0.195 3.976 4.170 0.001 0.000 0.251 217 I C 2.094 178.096 176.117 -0.193 0.000 1.136 217 I CA 1.299 62.471 61.300 -0.214 0.000 1.425 217 I CB -1.148 36.771 38.000 -0.135 0.000 1.079 217 I HN 0.294 nan 8.210 nan 0.000 0.425 218 E N 1.095 121.218 120.200 -0.129 0.000 2.051 218 E HA -0.137 4.214 4.350 0.001 0.000 0.192 218 E C 2.345 178.867 176.600 -0.130 0.000 0.991 218 E CA 1.047 57.388 56.400 -0.099 0.000 0.799 218 E CB -0.386 29.275 29.700 -0.065 0.000 0.748 218 E HN 0.383 nan 8.360 nan 0.000 0.449 219 L N -0.388 120.731 121.223 -0.173 0.000 2.131 219 L HA -0.154 4.187 4.340 0.001 0.000 0.210 219 L C 2.245 178.978 176.870 -0.230 0.000 1.092 219 L CA 0.647 55.373 54.840 -0.190 0.000 0.759 219 L CB -0.385 41.548 42.059 -0.211 0.000 0.903 219 L HN 0.065 nan 8.230 nan 0.000 0.435 220 V N -0.260 119.457 119.914 -0.328 0.000 2.488 220 V HA -0.246 3.875 4.120 0.001 0.000 0.246 220 V C 2.146 178.158 176.094 -0.136 0.000 1.046 220 V CA 1.894 64.036 62.300 -0.264 0.000 1.053 220 V CB -0.285 31.320 31.823 -0.364 0.000 0.679 220 V HN 0.433 nan 8.190 nan 0.000 0.458 221 D N 0.397 120.721 120.400 -0.127 0.000 2.144 221 D HA -0.144 4.497 4.640 0.001 0.000 0.200 221 D C 1.992 178.258 176.300 -0.057 0.000 0.978 221 D CA 1.777 55.735 54.000 -0.070 0.000 0.833 221 D CB 0.027 40.793 40.800 -0.057 0.000 0.961 221 D HN 0.379 nan 8.370 nan 0.000 0.470 222 V N -3.131 116.741 119.914 -0.069 0.000 2.649 222 V HA 0.314 4.435 4.120 0.001 0.000 0.248 222 V C 1.797 177.861 176.094 -0.050 0.000 1.054 222 V CA 0.949 63.218 62.300 -0.052 0.000 1.073 222 V CB -0.693 31.099 31.823 -0.051 0.000 0.699 222 V HN 0.308 nan 8.190 nan 0.000 0.463 223 G N 0.632 109.392 108.800 -0.066 0.000 2.140 223 G HA2 -0.222 3.739 3.960 0.001 0.000 0.211 223 G HA3 -0.222 3.739 3.960 0.001 0.000 0.211 223 G C -0.113 174.756 174.900 -0.052 0.000 1.013 223 G CA 0.206 45.275 45.100 -0.053 0.000 0.705 223 G HN 0.623 nan 8.290 nan 0.000 0.508 224 D N 0.430 120.789 120.400 -0.069 0.000 2.470 224 D HA 0.356 4.997 4.640 0.001 0.000 0.226 224 D C 1.834 178.092 176.300 -0.071 0.000 1.196 224 D CA -0.466 53.499 54.000 -0.058 0.000 0.979 224 D CB -0.141 40.624 40.800 -0.058 0.000 1.059 224 D HN 0.292 nan 8.370 nan 0.000 0.515 225 I N 2.303 122.844 120.570 -0.048 0.000 2.264 225 I HA -0.288 3.883 4.170 0.001 0.000 0.248 225 I C 2.053 178.146 176.117 -0.039 0.000 1.111 225 I CA 1.270 62.545 61.300 -0.040 0.000 1.382 225 I CB 0.095 38.100 38.000 0.008 0.000 1.060 225 I HN 0.379 nan 8.210 nan 0.000 0.418 226 E N 0.481 120.668 120.200 -0.021 0.000 2.208 226 E HA -0.105 4.246 4.350 0.001 0.000 0.193 226 E C 2.288 178.882 176.600 -0.011 0.000 0.988 226 E CA 0.994 57.390 56.400 -0.006 0.000 0.828 226 E CB -0.202 29.499 29.700 0.001 0.000 0.763 226 E HN 0.530 nan 8.360 nan 0.000 0.478 227 A N 1.195 123.997 122.820 -0.031 0.000 1.929 227 A HA -0.095 4.225 4.320 0.001 0.000 0.216 227 A C 2.153 179.716 177.584 -0.034 0.000 1.176 227 A CA 0.710 52.730 52.037 -0.028 0.000 0.628 227 A CB -0.423 18.552 19.000 -0.041 0.000 0.816 227 A HN 0.108 nan 8.150 nan 0.000 0.444 228 I N -0.319 120.197 120.570 -0.090 0.000 2.142 228 I HA -0.229 3.942 4.170 0.001 0.000 0.240 228 I C 2.293 178.427 176.117 0.027 0.000 1.078 228 I CA 1.319 62.538 61.300 -0.135 0.000 1.343 228 I CB -0.331 37.426 38.000 -0.405 0.000 1.046 228 I HN 0.143 nan 8.210 nan 0.000 0.405 229 V N 0.013 119.942 119.914 0.026 0.000 2.594 229 V HA -0.280 3.841 4.120 0.001 0.000 0.253 229 V C 2.267 178.470 176.094 0.181 0.000 1.069 229 V CA 1.549 63.939 62.300 0.150 0.000 1.082 229 V CB -0.649 31.224 31.823 0.083 0.000 0.680 229 V HN 0.416 nan 8.190 nan 0.000 0.469 230 Q N -1.094 118.769 119.800 0.104 0.000 2.369 230 Q HA 0.070 4.410 4.340 0.001 0.000 0.206 230 Q C 2.024 178.083 176.000 0.097 0.000 0.963 230 Q CA 1.042 56.897 55.803 0.087 0.000 0.894 230 Q CB -0.296 28.470 28.738 0.047 0.000 0.965 230 Q HN 0.566 nan 8.270 nan 0.000 0.475 231 M N -1.048 118.613 119.600 0.100 0.000 2.476 231 M HA -0.043 4.438 4.480 0.001 0.000 0.262 231 M C -0.392 175.898 176.300 -0.016 0.000 1.079 231 M CA 0.517 55.840 55.300 0.040 0.000 1.104 231 M CB 0.279 32.880 32.600 0.002 0.000 1.409 231 M HN 0.043 nan 8.290 nan 0.000 0.467 232 Y N -0.059 120.281 120.300 0.067 0.000 2.320 232 Y HA 0.449 5.000 4.550 0.001 0.000 0.324 232 Y C 0.616 176.548 175.900 0.054 0.000 1.190 232 Y CA -1.197 56.934 58.100 0.051 0.000 1.215 232 Y CB 0.634 39.130 38.460 0.060 0.000 1.221 232 Y HN 0.017 nan 8.280 nan 0.000 0.486 233 A N 1.982 124.933 122.820 0.218 0.000 2.406 233 A HA 0.040 4.361 4.320 0.001 0.000 0.243 233 A C 1.074 178.748 177.584 0.151 0.000 1.082 233 A CA -0.260 51.871 52.037 0.158 0.000 0.786 233 A CB 0.150 19.229 19.000 0.132 0.000 1.029 233 A HN 0.903 nan 8.150 nan 0.000 0.495 234 D N 0.531 120.996 120.400 0.108 0.000 2.106 234 D HA -0.184 4.457 4.640 0.001 0.000 0.191 234 D C 1.142 177.493 176.300 0.085 0.000 0.997 234 D CA 2.210 56.261 54.000 0.085 0.000 0.834 234 D CB -0.261 40.577 40.800 0.062 0.000 0.956 234 D HN 0.813 nan 8.370 nan 0.000 0.448 235 D N 0.196 120.649 120.400 0.089 0.000 2.349 235 D HA 0.161 4.802 4.640 0.001 0.000 0.224 235 D C 0.449 176.811 176.300 0.104 0.000 1.029 235 D CA -0.007 54.047 54.000 0.090 0.000 0.879 235 D CB -0.321 40.527 40.800 0.080 0.000 0.906 235 D HN 0.098 nan 8.370 nan 0.000 0.528 236 A N 0.526 123.414 122.820 0.113 0.000 2.613 236 A HA 0.365 4.685 4.320 0.001 0.000 0.230 236 A C 0.721 178.332 177.584 0.045 0.000 1.051 236 A CA 0.746 52.855 52.037 0.118 0.000 0.754 236 A CB -0.164 18.991 19.000 0.258 0.000 0.979 236 A HN 0.423 nan 8.150 nan 0.000 0.510 237 T N -0.295 114.260 114.554 0.002 0.000 2.861 237 T HA 0.601 4.952 4.350 0.001 0.000 0.287 237 T C -0.797 173.826 174.700 -0.128 0.000 1.003 237 T CA -0.628 61.379 62.100 -0.155 0.000 0.977 237 T CB 1.154 69.874 68.868 -0.247 0.000 0.996 237 T HN 0.814 nan 8.240 nan 0.000 0.448 238 V N 3.357 123.147 119.914 -0.208 0.000 2.628 238 V HA 0.588 4.709 4.120 0.001 0.000 0.306 238 V C -0.388 175.574 176.094 -0.220 0.000 1.045 238 V CA -0.812 61.387 62.300 -0.168 0.000 0.905 238 V CB 1.937 33.631 31.823 -0.215 0.000 0.997 238 V HN 1.012 nan 8.190 nan 0.000 0.436 239 E N 3.412 123.511 120.200 -0.170 0.000 2.235 239 E HA 0.426 4.776 4.350 0.001 0.000 0.252 239 E C -1.155 175.336 176.600 -0.182 0.000 0.886 239 E CA -0.442 55.840 56.400 -0.197 0.000 0.767 239 E CB 1.468 31.073 29.700 -0.159 0.000 1.205 239 E HN 0.532 nan 8.360 nan 0.000 0.421 240 N N 3.863 122.422 118.700 -0.235 0.000 2.571 240 N HA 0.231 4.972 4.740 0.001 0.000 0.286 240 N C -2.849 172.576 175.510 -0.141 0.000 1.138 240 N CA -1.701 51.249 53.050 -0.166 0.000 0.859 240 N CB 1.443 39.746 38.487 -0.306 0.000 1.414 240 N HN 0.189 nan 8.380 nan 0.000 0.529 241 P HA 0.241 nan 4.420 nan 0.000 0.276 241 P C -0.309 176.781 177.300 -0.351 0.000 1.244 241 P CA -0.432 62.404 63.100 -0.439 0.000 0.801 241 P CB 0.701 31.758 31.700 -1.072 0.000 1.006 242 F N 1.076 120.720 119.950 -0.510 0.000 2.608 242 F HA 0.332 4.860 4.527 0.001 0.000 0.380 242 F C 1.430 177.031 175.800 -0.331 0.000 1.083 242 F CA 2.072 59.788 58.000 -0.473 0.000 1.266 242 F CB -0.122 38.391 39.000 -0.811 0.000 1.076 242 F HN 0.715 nan 8.300 nan 0.000 0.574 243 G N 3.304 111.588 108.800 -0.861 0.000 2.229 243 G HA2 -0.188 3.773 3.960 0.001 0.000 0.189 243 G HA3 -0.188 3.773 3.960 0.001 0.000 0.189 243 G C -0.169 174.500 174.900 -0.385 0.000 1.000 243 G CA -0.127 44.633 45.100 -0.566 0.000 0.663 243 G HN 0.713 nan 8.290 nan 0.000 0.493 244 Q N 0.882 120.463 119.800 -0.366 0.000 2.204 244 Q HA 0.665 5.005 4.340 0.001 0.000 0.254 244 Q C -2.324 173.534 176.000 -0.236 0.000 0.981 244 Q CA -1.795 53.855 55.803 -0.255 0.000 0.897 244 Q CB 1.303 29.907 28.738 -0.224 0.000 1.273 244 Q HN 0.188 nan 8.270 nan 0.000 0.464 245 P HA 0.149 nan 4.420 nan 0.000 0.269 245 P C -2.497 174.709 177.300 -0.157 0.000 1.209 245 P CA -0.812 62.210 63.100 -0.130 0.000 0.776 245 P CB -0.089 31.564 31.700 -0.079 0.000 0.876 246 P HA 0.267 nan 4.420 nan 0.000 0.274 246 P C -0.581 176.544 177.300 -0.291 0.000 1.246 246 P CA -0.154 62.780 63.100 -0.277 0.000 0.795 246 P CB 0.445 31.912 31.700 -0.389 0.000 1.006 247 I N 1.355 121.721 120.570 -0.340 0.000 2.321 247 I HA 0.239 4.410 4.170 0.001 0.000 0.291 247 I C 0.195 176.107 176.117 -0.341 0.000 0.998 247 I CA -0.195 60.958 61.300 -0.245 0.000 1.227 247 I CB 0.406 38.275 38.000 -0.218 0.000 1.368 247 I HN 0.303 nan 8.210 nan 0.000 0.466 248 H N 4.428 123.465 119.070 -0.056 0.000 2.476 248 H HA 0.702 5.259 4.556 0.001 0.000 0.328 248 H C 0.363 175.674 175.328 -0.030 0.000 1.073 248 H CA -0.031 55.994 56.048 -0.038 0.000 1.229 248 H CB 1.551 31.297 29.762 -0.027 0.000 1.432 248 H HN 0.863 nan 8.280 nan 0.000 0.477 249 G N 1.942 110.789 108.800 0.078 0.000 2.716 249 G HA2 -0.235 3.726 3.960 0.001 0.000 0.686 249 G HA3 -0.235 3.726 3.960 0.001 0.000 0.686 249 G C 0.698 175.603 174.900 0.009 0.000 1.337 249 G CA -0.293 44.838 45.100 0.052 0.000 0.829 249 G HN 0.714 nan 8.290 nan 0.000 0.599 250 R N 0.565 121.080 120.500 0.025 0.000 2.112 250 R HA -0.185 4.156 4.340 0.001 0.000 0.242 250 R C 2.519 178.833 176.300 0.024 0.000 1.137 250 R CA 2.629 58.743 56.100 0.024 0.000 0.944 250 R CB -0.294 30.038 30.300 0.054 0.000 0.857 250 R HN 0.789 nan 8.270 nan 0.000 0.435 251 E N -0.042 120.177 120.200 0.031 0.000 2.049 251 E HA -0.254 4.097 4.350 0.001 0.000 0.198 251 E C 2.170 178.789 176.600 0.033 0.000 1.007 251 E CA 1.710 58.130 56.400 0.033 0.000 0.809 251 E CB -0.016 29.702 29.700 0.030 0.000 0.749 251 E HN 0.367 nan 8.360 nan 0.000 0.450 252 Q N -0.204 119.610 119.800 0.023 0.000 2.119 252 Q HA -0.109 4.232 4.340 0.001 0.000 0.201 252 Q C 2.196 178.205 176.000 0.015 0.000 0.972 252 Q CA 0.917 56.731 55.803 0.019 0.000 0.847 252 Q CB 0.018 28.762 28.738 0.011 0.000 0.903 252 Q HN 0.348 nan 8.270 nan 0.000 0.433 253 I N 0.238 120.799 120.570 -0.016 0.000 2.315 253 I HA -0.246 3.924 4.170 0.001 0.000 0.248 253 I C 2.347 178.559 176.117 0.159 0.000 1.117 253 I CA 0.775 62.056 61.300 -0.031 0.000 1.404 253 I CB -0.329 37.529 38.000 -0.236 0.000 1.071 253 I HN 0.150 nan 8.210 nan 0.000 0.419 254 A N 0.936 123.838 122.820 0.136 0.000 1.883 254 A HA -0.226 4.095 4.320 0.001 0.000 0.217 254 A C 2.571 180.254 177.584 0.165 0.000 1.186 254 A CA 1.991 54.135 52.037 0.177 0.000 0.624 254 A CB -0.925 18.133 19.000 0.097 0.000 0.822 254 A HN 0.426 nan 8.150 nan 0.000 0.444 255 A N -1.191 121.692 122.820 0.104 0.000 1.940 255 A HA -0.109 4.212 4.320 0.001 0.000 0.219 255 A C 2.049 179.665 177.584 0.055 0.000 1.176 255 A CA 1.761 53.839 52.037 0.068 0.000 0.631 255 A CB -0.734 18.297 19.000 0.052 0.000 0.814 255 A HN 0.804 nan 8.150 nan 0.000 0.446 256 F N -0.726 119.178 119.950 -0.077 0.000 2.113 256 F HA -0.160 4.368 4.527 0.001 0.000 0.297 256 F C 2.058 177.743 175.800 -0.191 0.000 1.103 256 F CA 1.668 59.556 58.000 -0.187 0.000 1.248 256 F CB -0.441 38.342 39.000 -0.362 0.000 0.999 256 F HN 0.303 nan 8.300 nan 0.000 0.475 257 Y N -0.192 120.076 120.300 -0.052 0.000 2.263 257 Y HA -0.101 4.450 4.550 0.002 0.000 0.292 257 Y C 2.729 178.535 175.900 -0.157 0.000 1.130 257 Y CA 1.451 59.468 58.100 -0.138 0.000 1.179 257 Y CB -0.515 37.980 38.460 0.059 0.000 0.998 257 Y HN -0.046 nan 8.280 nan 0.000 0.532 258 R N 0.658 121.192 120.500 0.057 0.000 2.073 258 R HA -0.230 4.111 4.340 0.001 0.000 0.234 258 R C 2.386 178.651 176.300 -0.058 0.000 1.134 258 R CA 1.921 58.027 56.100 0.010 0.000 0.952 258 R CB -0.252 30.061 30.300 0.022 0.000 0.850 258 R HN 0.473 nan 8.270 nan 0.000 0.433 259 Q N -1.229 118.504 119.800 -0.112 0.000 2.123 259 Q HA -0.052 4.289 4.340 0.001 0.000 0.199 259 Q C 1.702 177.576 176.000 -0.211 0.000 0.966 259 Q CA 1.649 57.370 55.803 -0.136 0.000 0.845 259 Q CB -0.070 28.594 28.738 -0.122 0.000 0.907 259 Q HN 0.418 nan 8.270 nan 0.000 0.439 260 G N 0.466 109.032 108.800 -0.389 0.000 2.453 260 G HA2 -0.021 3.939 3.960 0.001 0.000 0.215 260 G HA3 -0.021 3.939 3.960 0.001 0.000 0.215 260 G C 1.244 176.006 174.900 -0.231 0.000 1.147 260 G CA 0.096 44.944 45.100 -0.419 0.000 0.802 260 G HN 0.282 nan 8.290 nan 0.000 0.535 261 L N 0.784 121.912 121.223 -0.159 0.000 2.556 261 L HA 0.285 4.626 4.340 0.001 0.000 0.226 261 L C 1.802 178.646 176.870 -0.044 0.000 1.089 261 L CA 0.283 55.085 54.840 -0.063 0.000 0.864 261 L CB -0.795 41.267 42.059 0.004 0.000 1.067 261 L HN 0.153 nan 8.230 nan 0.000 0.477 266 V N 1.492 121.401 119.914 -0.009 0.000 2.555 266 V HA 0.553 4.674 4.120 0.001 0.000 0.302 266 V C -0.058 176.034 176.094 -0.003 0.000 1.038 266 V CA -0.722 61.573 62.300 -0.008 0.000 0.887 266 V CB 1.869 33.682 31.823 -0.016 0.000 0.991 266 V HN 0.494 nan 8.190 nan 0.000 0.434 267 R N 2.099 122.603 120.500 0.007 0.000 2.740 267 R HA 0.874 5.214 4.340 0.001 0.000 0.282 267 R C -0.917 175.403 176.300 0.034 0.000 0.969 267 R CA -0.683 55.424 56.100 0.011 0.000 0.918 267 R CB 2.370 32.679 30.300 0.015 0.000 1.175 267 R HN 0.818 nan 8.270 nan 0.000 0.464 268 A N 1.776 124.616 122.820 0.032 0.000 2.408 268 A HA 0.578 4.899 4.320 0.001 0.000 0.295 268 A C -0.964 176.654 177.584 0.056 0.000 1.040 268 A CA -0.698 51.384 52.037 0.074 0.000 0.707 268 A CB 0.819 19.830 19.000 0.018 0.000 1.235 268 A HN 0.836 nan 8.150 nan 0.000 0.418 269 C N 1.944 121.314 119.300 0.116 0.000 2.482 269 C HA 0.721 5.181 4.460 0.001 0.000 0.317 269 C C 0.075 175.160 174.990 0.158 0.000 1.197 269 C CA -1.062 58.012 59.018 0.094 0.000 1.432 269 C CB -0.051 27.734 27.740 0.075 0.000 2.062 269 C HN 0.850 nan 8.230 nan 0.000 0.471 270 L N 2.711 124.004 121.223 0.117 0.000 2.453 270 L HA 0.288 4.629 4.340 0.001 0.000 0.272 270 L C 1.452 178.400 176.870 0.131 0.000 1.182 270 L CA 0.567 55.500 54.840 0.156 0.000 0.858 270 L CB 1.320 43.436 42.059 0.094 0.000 1.120 270 L HN 1.029 nan 8.230 nan 0.000 0.474 271 T N -1.531 113.109 114.554 0.143 0.000 3.129 271 T HA 0.481 4.832 4.350 0.001 0.000 0.267 271 T C 0.314 175.055 174.700 0.069 0.000 1.018 271 T CA 0.012 62.166 62.100 0.090 0.000 0.903 271 T CB 0.378 69.292 68.868 0.077 0.000 1.067 271 T HN 0.758 nan 8.240 nan 0.000 0.549 272 G N 1.674 110.519 108.800 0.074 0.000 2.451 272 G HA2 0.567 4.528 3.960 0.001 0.000 0.292 272 G HA3 0.567 4.528 3.960 0.001 0.000 0.292 272 G C -3.281 171.652 174.900 0.056 0.000 1.427 272 G CA -1.115 44.018 45.100 0.054 0.000 0.792 272 G HN 0.026 nan 8.290 nan 0.000 0.498 273 P HA 0.363 nan 4.420 nan 0.000 0.272 273 P C -0.006 177.318 177.300 0.039 0.000 1.223 273 P CA -0.233 62.887 63.100 0.033 0.000 0.784 273 P CB 1.233 32.944 31.700 0.019 0.000 0.923 274 V N 3.805 123.740 119.914 0.034 0.000 2.508 274 V HA 0.123 4.243 4.120 0.001 0.000 0.281 274 V C 0.952 177.055 176.094 0.016 0.000 1.041 274 V CA 0.010 62.333 62.300 0.038 0.000 1.016 274 V CB -0.022 31.819 31.823 0.030 0.000 0.984 274 V HN 0.457 nan 8.190 nan 0.000 0.478 275 R N 3.646 124.156 120.500 0.017 0.000 2.221 275 R HA 0.709 5.050 4.340 0.001 0.000 0.327 275 R C -0.164 176.126 176.300 -0.016 0.000 1.033 275 R CA 0.101 56.198 56.100 -0.005 0.000 0.887 275 R CB 1.348 31.646 30.300 -0.004 0.000 1.057 275 R HN 0.884 nan 8.270 nan 0.000 0.455 276 A N 1.681 124.471 122.820 -0.051 0.000 2.386 276 A HA 0.644 4.965 4.320 0.001 0.000 0.311 276 A C -0.317 177.170 177.584 -0.162 0.000 1.068 276 A CA -0.647 51.343 52.037 -0.079 0.000 0.743 276 A CB 1.346 20.294 19.000 -0.086 0.000 1.258 276 A HN 0.764 nan 8.150 nan 0.000 0.429 277 S N 0.581 116.190 115.700 -0.151 0.000 2.690 277 S HA 0.484 4.955 4.470 0.001 0.000 0.285 277 S C 0.185 174.590 174.600 -0.324 0.000 1.135 277 S CA -0.450 57.628 58.200 -0.204 0.000 1.020 277 S CB 0.407 63.572 63.200 -0.059 0.000 1.159 277 S HN 0.691 nan 8.310 nan 0.000 0.534 278 H N 0.392 119.467 119.070 0.009 0.000 2.594 278 H HA 0.266 4.822 4.556 0.001 0.000 0.279 278 H C 0.218 175.551 175.328 0.009 0.000 1.042 278 H CA 0.290 56.341 56.048 0.005 0.000 1.177 278 H CB -0.384 29.378 29.762 0.000 0.000 1.524 278 H HN 0.847 nan 8.280 nan 0.000 0.537 279 N N -0.777 117.977 118.700 0.089 0.000 2.401 279 N HA 0.203 4.944 4.740 0.001 0.000 0.264 279 N C 0.790 176.337 175.510 0.062 0.000 1.238 279 N CA 0.139 53.231 53.050 0.071 0.000 0.889 279 N CB 0.964 39.485 38.487 0.058 0.000 1.196 279 N HN 0.065 nan 8.380 nan 0.000 0.511 280 G N -0.085 108.753 108.800 0.064 0.000 2.160 280 G HA2 -0.258 3.702 3.960 0.001 0.000 0.244 280 G HA3 -0.258 3.702 3.960 0.001 0.000 0.244 280 G C -0.176 174.824 174.900 0.168 0.000 1.022 280 G CA 0.050 45.212 45.100 0.103 0.000 0.741 280 G HN 0.479 nan 8.290 nan 0.000 0.508 281 C N -0.808 118.558 119.300 0.109 0.000 2.707 281 C HA 1.016 5.477 4.460 0.001 0.000 0.313 281 C C 0.758 175.805 174.990 0.096 0.000 1.209 281 C CA 0.109 59.193 59.018 0.110 0.000 1.635 281 C CB 1.581 29.349 27.740 0.047 0.000 2.206 281 C HN 1.222 nan 8.230 nan 0.000 0.485 282 G N 0.055 108.922 108.800 0.112 0.000 2.690 282 G HA2 0.851 4.812 3.960 0.001 0.000 0.291 282 G HA3 0.851 4.812 3.960 0.001 0.000 0.291 282 G C -1.812 173.129 174.900 0.069 0.000 1.403 282 G CA -0.179 44.972 45.100 0.085 0.000 0.864 282 G HN 1.230 nan 8.290 nan 0.000 0.480 283 A N 0.397 123.251 122.820 0.056 0.000 2.449 283 A HA 0.908 5.229 4.320 0.001 0.000 0.302 283 A C -0.400 177.236 177.584 0.086 0.000 1.048 283 A CA -0.542 51.534 52.037 0.065 0.000 0.708 283 A CB 1.526 20.543 19.000 0.028 0.000 1.274 283 A HN 1.714 nan 8.150 nan 0.000 0.410 284 M N 1.316 121.000 119.600 0.139 0.000 2.470 284 M HA 0.758 5.239 4.480 0.001 0.000 0.285 284 M C -3.178 173.271 176.300 0.249 0.000 1.213 284 M CA -1.775 53.631 55.300 0.176 0.000 0.901 284 M CB 2.936 35.651 32.600 0.192 0.000 1.718 284 M HN 0.306 nan 8.290 nan 0.000 0.469 285 P HA 0.594 nan 4.420 nan 0.000 0.304 285 P C -1.830 175.633 177.300 0.272 0.000 1.360 285 P CA -0.197 62.997 63.100 0.157 0.000 0.869 285 P CB 0.732 32.480 31.700 0.080 0.000 0.988 286 F N 0.331 120.321 119.950 0.068 0.000 2.685 286 F HA 0.763 5.291 4.527 0.002 0.000 0.315 286 F C -0.966 174.857 175.800 0.039 0.000 1.126 286 F CA -1.536 56.499 58.000 0.058 0.000 0.950 286 F CB 1.811 40.859 39.000 0.080 0.000 1.360 286 F HN 0.181 nan 8.300 nan 0.000 0.469 287 R N 1.363 121.988 120.500 0.209 0.000 2.637 287 R HA 0.800 5.141 4.340 0.001 0.000 0.291 287 R C -2.213 174.184 176.300 0.162 0.000 0.963 287 R CA -0.807 55.337 56.100 0.072 0.000 0.901 287 R CB 2.212 32.543 30.300 0.052 0.000 1.160 287 R HN 0.753 nan 8.270 nan 0.000 0.457 288 V N 3.719 123.667 119.914 0.056 0.000 2.384 288 V HA 0.307 4.427 4.120 0.001 0.000 0.287 288 V C -0.500 175.596 176.094 0.005 0.000 1.020 288 V CA -0.586 61.752 62.300 0.065 0.000 0.850 288 V CB 1.639 33.468 31.823 0.010 0.000 0.987 288 V HN 0.815 nan 8.190 nan 0.000 0.436 289 E N 6.186 126.398 120.200 0.019 0.000 2.166 289 E HA 0.709 5.060 4.350 0.001 0.000 0.275 289 E C -0.285 176.318 176.600 0.005 0.000 0.941 289 E CA -0.396 56.011 56.400 0.011 0.000 0.784 289 E CB 1.901 31.613 29.700 0.021 0.000 1.115 289 E HN 0.719 nan 8.360 nan 0.000 0.399 290 M N 0.759 120.364 119.600 0.009 0.000 3.557 290 M HA 0.605 5.086 4.480 0.001 0.000 0.301 290 M C -1.803 174.527 176.300 0.050 0.000 1.451 290 M CA -0.831 54.479 55.300 0.016 0.000 0.816 290 M CB 1.597 34.191 32.600 -0.011 0.000 1.848 290 M HN 0.333 nan 8.290 nan 0.000 0.456 291 V N 1.171 121.129 119.914 0.074 0.000 2.623 291 V HA 0.660 4.781 4.120 0.001 0.000 0.304 291 V C -2.443 173.770 176.094 0.198 0.000 1.054 291 V CA -0.001 62.366 62.300 0.111 0.000 0.882 291 V CB 2.135 33.998 31.823 0.066 0.000 1.002 291 V HN 0.800 nan 8.190 nan 0.000 0.424 292 W N 6.833 128.129 121.300 -0.007 0.000 2.362 292 W HA 0.490 5.151 4.660 0.002 0.000 0.316 292 W C 0.505 177.024 176.519 -0.000 0.000 1.024 292 W CA -1.204 56.139 57.345 -0.004 0.000 1.270 292 W CB 0.451 29.911 29.460 0.001 0.000 1.273 292 W HN 0.890 nan 8.180 nan 0.000 0.424 293 N N 4.455 123.141 118.700 -0.023 0.000 2.714 293 N HA -0.224 4.517 4.740 0.001 0.000 0.252 293 N C 1.101 176.536 175.510 -0.124 0.000 1.014 293 N CA 1.223 54.177 53.050 -0.160 0.000 0.735 293 N CB -0.849 37.399 38.487 -0.398 0.000 0.924 293 N HN 1.040 nan 8.380 nan 0.000 0.540 294 G N -0.969 107.809 108.800 -0.036 0.000 2.267 294 G HA2 -0.398 3.562 3.960 0.001 0.000 0.257 294 G HA3 -0.398 3.562 3.960 0.001 0.000 0.257 294 G C 0.066 174.957 174.900 -0.014 0.000 0.998 294 G CA 0.620 45.705 45.100 -0.025 0.000 0.620 294 G HN 0.509 nan 8.290 nan 0.000 0.529 295 Q N 2.131 121.918 119.800 -0.021 0.000 2.295 295 Q HA 0.510 4.851 4.340 0.001 0.000 0.259 295 Q C -2.196 173.855 176.000 0.084 0.000 0.976 295 Q CA -1.929 53.883 55.803 0.014 0.000 0.923 295 Q CB 1.320 30.045 28.738 -0.021 0.000 1.185 295 Q HN 0.315 nan 8.270 nan 0.000 0.410 296 P HA 0.123 nan 4.420 nan 0.000 0.281 296 P C -0.907 176.445 177.300 0.087 0.000 1.286 296 P CA -0.176 62.966 63.100 0.070 0.000 0.772 296 P CB 0.628 32.354 31.700 0.043 0.000 0.862 297 C N 3.180 122.539 119.300 0.099 0.000 2.595 297 C HA 0.927 5.388 4.460 0.001 0.000 0.338 297 C C 0.303 175.314 174.990 0.035 0.000 1.219 297 C CA -0.240 58.831 59.018 0.089 0.000 1.811 297 C CB 1.740 29.559 27.740 0.131 0.000 2.313 297 C HN 0.656 nan 8.230 nan 0.000 0.499 298 A N 1.292 124.121 122.820 0.016 0.000 2.455 298 A HA 0.806 5.126 4.320 0.001 0.000 0.300 298 A C -1.557 176.000 177.584 -0.044 0.000 1.040 298 A CA -0.303 51.727 52.037 -0.011 0.000 0.697 298 A CB 1.046 20.049 19.000 0.005 0.000 1.265 298 A HN 0.883 nan 8.150 nan 0.000 0.407 299 L N 2.234 123.399 121.223 -0.095 0.000 2.356 299 L HA 0.429 4.770 4.340 0.001 0.000 0.277 299 L C -1.316 175.455 176.870 -0.165 0.000 0.996 299 L CA -0.695 54.050 54.840 -0.157 0.000 0.822 299 L CB 1.841 43.703 42.059 -0.327 0.000 1.256 299 L HN 0.719 nan 8.230 nan 0.000 0.413 300 D N 3.776 124.107 120.400 -0.114 0.000 2.225 300 D HA 0.465 5.106 4.640 0.001 0.000 0.248 300 D C -0.527 175.664 176.300 -0.182 0.000 1.096 300 D CA -0.013 53.906 54.000 -0.135 0.000 0.863 300 D CB 2.591 43.359 40.800 -0.053 0.000 1.156 300 D HN 0.105 nan 8.370 nan 0.000 0.450 301 V N 2.665 122.335 119.914 -0.406 0.000 2.962 301 V HA 0.538 4.659 4.120 0.001 0.000 0.313 301 V C -0.018 175.841 176.094 -0.392 0.000 1.099 301 V CA -0.836 61.200 62.300 -0.440 0.000 0.971 301 V CB 2.565 33.853 31.823 -0.892 0.000 1.028 301 V HN 0.395 nan 8.190 nan 0.000 0.430 302 I N 1.942 122.482 120.570 -0.049 0.000 2.533 302 I HA 0.494 4.665 4.170 0.001 0.000 0.290 302 I C -0.502 175.763 176.117 0.247 0.000 1.056 302 I CA -0.264 61.085 61.300 0.083 0.000 1.057 302 I CB 2.237 40.290 38.000 0.089 0.000 1.240 302 I HN 0.672 nan 8.210 nan 0.000 0.423 303 E N 4.701 125.094 120.200 0.322 0.000 2.256 303 E HA 0.621 4.972 4.350 0.001 0.000 0.267 303 E C -1.435 175.280 176.600 0.192 0.000 0.892 303 E CA -0.809 55.769 56.400 0.296 0.000 0.775 303 E CB 3.282 33.190 29.700 0.346 0.000 1.207 303 E HN 0.174 nan 8.360 nan 0.000 0.420 304 V N 3.702 123.703 119.914 0.146 0.000 2.495 304 V HA 0.469 4.590 4.120 0.001 0.000 0.298 304 V C -0.405 175.686 176.094 -0.004 0.000 1.031 304 V CA -0.398 61.951 62.300 0.083 0.000 0.871 304 V CB 1.486 33.378 31.823 0.115 0.000 0.988 304 V HN 0.649 nan 8.190 nan 0.000 0.432 305 M N 4.885 124.454 119.600 -0.052 0.000 2.457 305 M HA 0.591 5.071 4.480 0.001 0.000 0.300 305 M C -0.705 175.471 176.300 -0.207 0.000 1.141 305 M CA -0.578 54.592 55.300 -0.218 0.000 0.901 305 M CB 2.864 35.212 32.600 -0.419 0.000 1.687 305 M HN 0.594 nan 8.290 nan 0.000 0.449 306 R N 2.268 122.599 120.500 -0.282 0.000 2.393 306 R HA 0.649 4.990 4.340 0.001 0.000 0.315 306 R C -1.956 174.153 176.300 -0.317 0.000 0.952 306 R CA -0.267 55.737 56.100 -0.159 0.000 0.842 306 R CB 1.042 31.302 30.300 -0.066 0.000 1.163 306 R HN 0.509 nan 8.270 nan 0.000 0.450 307 F N 2.702 122.633 119.950 -0.032 0.000 2.397 307 F HA 0.238 4.766 4.527 0.001 0.000 0.331 307 F C 0.681 176.469 175.800 -0.021 0.000 1.090 307 F CA -0.287 57.692 58.000 -0.034 0.000 1.065 307 F CB 1.197 40.171 39.000 -0.043 0.000 1.184 307 F HN 0.656 nan 8.300 nan 0.000 0.499 308 D N 0.562 121.056 120.400 0.157 0.000 2.506 308 D HA 0.076 4.716 4.640 0.001 0.000 0.272 308 D C 0.980 177.292 176.300 0.020 0.000 1.214 308 D CA -0.443 53.599 54.000 0.069 0.000 1.067 308 D CB 0.244 41.080 40.800 0.059 0.000 1.117 308 D HN 0.542 nan 8.370 nan 0.000 0.578 309 E N 0.057 120.185 120.200 -0.120 0.000 2.153 309 E HA -0.262 4.089 4.350 0.001 0.000 0.194 309 E C 1.160 177.645 176.600 -0.192 0.000 0.988 309 E CA 1.372 57.657 56.400 -0.192 0.000 0.811 309 E CB -1.096 28.431 29.700 -0.289 0.000 0.746 309 E HN 0.698 nan 8.360 nan 0.000 0.466 310 H N 0.377 119.479 119.070 0.052 0.000 2.547 310 H HA 0.314 4.871 4.556 0.001 0.000 0.274 310 H C 1.068 176.426 175.328 0.051 0.000 1.024 310 H CA 0.322 56.397 56.048 0.044 0.000 1.155 310 H CB 0.169 29.958 29.762 0.044 0.000 1.344 310 H HN 0.428 nan 8.280 nan 0.000 0.598 311 G N 0.851 109.729 108.800 0.130 0.000 2.153 311 G HA2 -0.297 3.664 3.960 0.001 0.000 0.252 311 G HA3 -0.297 3.664 3.960 0.001 0.000 0.252 311 G C 0.130 175.176 174.900 0.243 0.000 0.994 311 G CA -0.310 44.859 45.100 0.115 0.000 0.698 311 G HN 0.203 nan 8.290 nan 0.000 0.521 312 R N -0.424 120.235 120.500 0.265 0.000 2.598 312 R HA 0.595 4.936 4.340 0.001 0.000 0.279 312 R C 0.804 177.182 176.300 0.130 0.000 0.984 312 R CA -1.204 55.022 56.100 0.209 0.000 0.999 312 R CB 0.727 31.119 30.300 0.153 0.000 1.114 312 R HN 0.282 nan 8.270 nan 0.000 0.493 313 I N 2.025 122.516 120.570 -0.131 0.000 2.452 313 I HA -0.019 4.152 4.170 0.001 0.000 0.287 313 I C 1.740 177.752 176.117 -0.175 0.000 1.079 313 I CA 0.361 61.367 61.300 -0.490 0.000 1.387 313 I CB 0.694 38.188 38.000 -0.844 0.000 1.404 313 I HN 0.513 nan 8.210 nan 0.000 0.522 314 Q N 3.459 123.160 119.800 -0.165 0.000 2.349 314 Q HA 0.116 4.457 4.340 0.001 0.000 0.209 314 Q C -0.122 175.872 176.000 -0.010 0.000 0.920 314 Q CA 0.828 56.617 55.803 -0.023 0.000 0.901 314 Q CB 0.768 29.498 28.738 -0.014 0.000 1.021 314 Q HN 0.744 nan 8.270 nan 0.000 0.519 315 T N 0.847 115.348 114.554 -0.088 0.000 3.032 315 T HA 0.441 4.792 4.350 0.001 0.000 0.312 315 T C -1.426 173.220 174.700 -0.089 0.000 1.078 315 T CA -0.532 61.539 62.100 -0.049 0.000 1.028 315 T CB 1.706 70.553 68.868 -0.035 0.000 1.091 315 T HN 0.090 nan 8.240 nan 0.000 0.457 316 M N 3.155 122.742 119.600 -0.021 0.000 2.386 316 M HA 0.510 4.990 4.480 0.001 0.000 0.293 316 M C -1.912 174.382 176.300 -0.010 0.000 1.120 316 M CA -0.498 54.784 55.300 -0.030 0.000 0.909 316 M CB 2.215 34.837 32.600 0.038 0.000 1.661 316 M HN 0.698 nan 8.290 nan 0.000 0.452 317 Q N 2.363 122.161 119.800 -0.004 0.000 2.285 317 Q HA 0.768 5.109 4.340 0.001 0.000 0.269 317 Q C -1.258 174.688 176.000 -0.090 0.000 1.030 317 Q CA -0.657 55.123 55.803 -0.038 0.000 0.788 317 Q CB 2.563 31.290 28.738 -0.018 0.000 1.266 317 Q HN 0.772 nan 8.270 nan 0.000 0.438 318 A N 2.461 125.209 122.820 -0.121 0.000 2.303 318 A HA 0.675 4.996 4.320 0.001 0.000 0.320 318 A C -1.602 175.882 177.584 -0.167 0.000 1.192 318 A CA -0.412 51.643 52.037 0.029 0.000 0.821 318 A CB 0.450 19.624 19.000 0.290 0.000 1.188 318 A HN 0.667 nan 8.150 nan 0.000 0.492 319 Y N 3.760 124.147 120.300 0.146 0.000 2.353 319 Y HA 0.591 5.142 4.550 0.001 0.000 0.340 319 Y C 0.063 176.061 175.900 0.163 0.000 0.972 319 Y CA 0.025 58.158 58.100 0.054 0.000 1.157 319 Y CB 0.847 39.289 38.460 -0.031 0.000 1.157 319 Y HN 0.788 nan 8.280 nan 0.000 0.495 320 W N 1.247 122.590 121.300 0.070 0.000 3.189 320 W HA 0.556 5.216 4.660 0.001 0.000 0.314 320 W C -1.721 174.803 176.519 0.008 0.000 1.204 320 W CA -0.822 56.532 57.345 0.016 0.000 1.171 320 W CB 0.633 30.068 29.460 -0.040 0.000 1.394 320 W HN 0.552 nan 8.180 nan 0.000 0.568 321 S N -0.313 115.477 115.700 0.150 0.000 2.790 321 S HA 0.380 4.851 4.470 0.001 0.000 0.292 321 S C 0.276 174.996 174.600 0.200 0.000 1.197 321 S CA -0.233 57.951 58.200 -0.027 0.000 0.851 321 S CB 2.070 65.209 63.200 -0.102 0.000 1.217 321 S HN 0.420 nan 8.310 nan 0.000 0.526 322 E N 0.995 121.258 120.200 0.106 0.000 2.209 322 E HA -0.097 4.254 4.350 0.001 0.000 0.196 322 E C 1.887 178.544 176.600 0.095 0.000 0.993 322 E CA 1.505 57.968 56.400 0.105 0.000 0.819 322 E CB -0.885 28.853 29.700 0.064 0.000 0.745 322 E HN 0.690 nan 8.360 nan 0.000 0.477 323 V N -1.252 118.710 119.914 0.080 0.000 2.913 323 V HA -0.141 3.980 4.120 0.001 0.000 0.260 323 V C 0.953 177.092 176.094 0.074 0.000 1.098 323 V CA 1.754 64.094 62.300 0.067 0.000 1.121 323 V CB -0.590 31.263 31.823 0.049 0.000 0.714 323 V HN 0.124 nan 8.190 nan 0.000 0.487 324 N N 0.327 119.091 118.700 0.107 0.000 2.270 324 N HA 0.284 5.025 4.740 0.001 0.000 0.198 324 N C 0.043 175.590 175.510 0.061 0.000 1.117 324 N CA -0.295 52.810 53.050 0.092 0.000 0.845 324 N CB 0.403 38.972 38.487 0.135 0.000 0.980 324 N HN 0.371 nan 8.380 nan 0.000 0.486 325 L N 0.657 121.920 121.223 0.067 0.000 2.371 325 L HA 0.412 4.753 4.340 0.001 0.000 0.272 325 L C -0.216 176.683 176.870 0.048 0.000 1.124 325 L CA 0.277 55.139 54.840 0.036 0.000 0.816 325 L CB 1.004 43.087 42.059 0.040 0.000 1.129 325 L HN -0.154 nan 8.230 nan 0.000 0.448 326 S N 2.361 118.088 115.700 0.044 0.000 2.564 326 S HA 0.723 5.194 4.470 0.001 0.000 0.274 326 S C -1.087 173.556 174.600 0.072 0.000 1.124 326 S CA -0.443 57.789 58.200 0.054 0.000 0.869 326 S CB 2.125 65.346 63.200 0.035 0.000 1.105 326 S HN 0.562 nan 8.310 nan 0.000 0.472 327 V N 0.000 119.958 119.914 0.073 0.000 2.409 327 V HA 0.000 4.121 4.120 0.001 0.000 0.244 327 V CA 0.000 62.346 62.300 0.076 0.000 1.235 327 V CB 0.000 31.874 31.823 0.085 0.000 1.184 327 V HN 0.000 nan 8.190 nan 0.000 0.556