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 3kme_1_A DATA FIRST_RESID 218 DATA SEQUENCE PDPMKNTcKL LVVADHRFYR YMGRGEESTT TNYLIELIDR VDDIYRNTAW DATA SEQUENCE DNAGFKGYGI QIEQIRILKS PQEVKPGEKH YNMAKSYPNE EKDAWDVKML DATA SEQUENCE LEQFSFDIAE EASKVcLAHL FTYQDFDMGT LGLAYGGSPX XXXHGGVcPK DATA SEQUENCE AYYSPVGKKN IYLNSGLTST KNYGKTILTK EADLVTTHEL GHNFGAEHDP DATA SEQUENCE DGLAEcAPNE DQGGKYVMYP IAVSGDHENN KMFSQcSKQS IYKTIESKAQ DATA SEQUENCE EcFQERS 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 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P C 0.000 177.350 177.300 0.084 0.000 1.155 218 P CA 0.000 63.190 63.100 0.150 0.000 0.800 218 P CB 0.000 31.607 31.700 -0.156 0.000 0.726 219 D N 2.288 122.745 120.400 0.094 0.000 2.359 219 D HA 0.226 4.867 4.640 0.002 0.000 0.230 219 D C -1.408 174.885 176.300 -0.012 0.000 1.118 219 D CA -2.179 51.855 54.000 0.058 0.000 0.844 219 D CB 1.308 42.164 40.800 0.093 0.000 1.059 219 D HN 0.026 nan 8.370 nan 0.000 0.493 220 P HA -0.101 nan 4.420 nan 0.000 0.226 220 P C 1.340 178.629 177.300 -0.018 0.000 1.153 220 P CA 0.586 63.653 63.100 -0.055 0.000 0.777 220 P CB 0.247 31.924 31.700 -0.039 0.000 0.794 221 M N -0.770 118.837 119.600 0.012 0.000 2.558 221 M HA 0.024 4.505 4.480 0.002 0.000 0.255 221 M C 0.740 177.076 176.300 0.059 0.000 1.113 221 M CA 1.124 56.441 55.300 0.028 0.000 1.097 221 M CB -0.361 32.257 32.600 0.029 0.000 1.426 221 M HN -0.049 nan 8.290 nan 0.000 0.488 222 K N 1.328 121.782 120.400 0.089 0.000 3.253 222 K HA 0.150 4.471 4.320 0.002 0.000 0.174 222 K C 0.121 176.907 176.600 0.309 0.000 1.071 222 K CA -0.055 56.341 56.287 0.182 0.000 0.836 222 K CB 0.271 32.859 32.500 0.147 0.000 0.922 222 K HN 0.096 nan 8.250 nan 0.000 0.565 223 N N -0.806 118.019 118.700 0.208 0.000 2.159 223 N HA 0.013 4.755 4.740 0.002 0.000 0.217 223 N C -0.517 175.120 175.510 0.212 0.000 1.223 223 N CA -0.181 52.948 53.050 0.132 0.000 0.896 223 N CB 0.845 39.111 38.487 -0.368 0.000 1.064 223 N HN -0.138 nan 8.380 nan 0.000 0.518 224 T N 0.636 115.246 114.554 0.093 0.000 2.812 224 T HA 0.284 4.636 4.350 0.002 0.000 0.282 224 T C -0.998 173.458 174.700 -0.407 0.000 0.990 224 T CA -0.605 61.414 62.100 -0.135 0.000 0.960 224 T CB 1.590 70.425 68.868 -0.055 0.000 0.948 224 T HN 0.253 nan 8.240 nan 0.000 0.438 225 c N 5.993 124.205 118.600 -0.646 0.000 2.256 225 c HA 0.409 4.980 4.570 0.002 0.000 0.333 225 c C 0.276 174.232 174.090 -0.224 0.000 1.183 225 c CA -0.941 55.019 56.329 -0.615 0.000 1.692 225 c CB -1.316 40.781 42.510 -0.687 0.000 2.274 225 c HN 0.628 nan 8.230 nan 0.000 0.509 226 K N 6.010 126.333 120.400 -0.128 0.000 2.298 226 K HA 0.436 4.757 4.320 0.002 0.000 0.280 226 K C -0.352 176.233 176.600 -0.025 0.000 1.032 226 K CA 0.138 56.392 56.287 -0.054 0.000 0.958 226 K CB 0.873 33.358 32.500 -0.026 0.000 0.978 226 K HN 0.720 nan 8.250 nan 0.000 0.472 227 L N 2.958 124.184 121.223 0.005 0.000 2.334 227 L HA 0.432 4.774 4.340 0.002 0.000 0.276 227 L C -0.195 176.716 176.870 0.068 0.000 1.014 227 L CA -1.389 53.479 54.840 0.047 0.000 0.815 227 L CB 1.125 43.228 42.059 0.074 0.000 1.268 227 L HN 0.293 nan 8.230 nan 0.000 0.428 228 L N 3.497 124.776 121.223 0.093 0.000 2.257 228 L HA 0.487 4.828 4.340 0.002 0.000 0.290 228 L C -0.617 176.363 176.870 0.184 0.000 1.044 228 L CA -0.037 54.871 54.840 0.112 0.000 0.810 228 L CB 1.381 43.495 42.059 0.092 0.000 1.193 228 L HN 0.292 nan 8.230 nan 0.000 0.425 229 V N 6.173 126.198 119.914 0.185 0.000 2.394 229 V HA 0.516 4.638 4.120 0.002 0.000 0.282 229 V C -0.314 175.915 176.094 0.225 0.000 1.031 229 V CA -0.543 61.910 62.300 0.255 0.000 0.881 229 V CB 1.788 33.730 31.823 0.198 0.000 0.982 229 V HN 0.554 nan 8.190 nan 0.000 0.451 230 V N 4.188 124.257 119.914 0.259 0.000 2.448 230 V HA 0.730 4.851 4.120 0.002 0.000 0.295 230 V C 0.256 176.443 176.094 0.155 0.000 1.025 230 V CA -0.674 61.760 62.300 0.223 0.000 0.859 230 V CB 1.728 33.748 31.823 0.329 0.000 0.988 230 V HN 0.935 nan 8.190 nan 0.000 0.431 231 A N 3.752 126.651 122.820 0.132 0.000 2.253 231 A HA 0.678 4.999 4.320 0.002 0.000 0.316 231 A C 0.009 177.733 177.584 0.234 0.000 1.327 231 A CA -0.635 51.462 52.037 0.099 0.000 0.917 231 A CB 0.238 19.326 19.000 0.146 0.000 1.162 231 A HN 0.930 nan 8.150 nan 0.000 0.535 232 D N 1.657 122.210 120.400 0.254 0.000 2.414 232 D HA -0.051 4.590 4.640 0.002 0.000 0.251 232 D C 1.376 177.832 176.300 0.260 0.000 1.252 232 D CA 0.214 54.372 54.000 0.263 0.000 0.999 232 D CB 0.071 41.011 40.800 0.234 0.000 1.093 232 D HN 0.683 nan 8.370 nan 0.000 0.515 233 H N -0.018 119.176 119.070 0.208 0.000 2.421 233 H HA -0.067 4.490 4.556 0.002 0.000 0.298 233 H C 1.494 176.970 175.328 0.248 0.000 1.087 233 H CA 1.206 57.376 56.048 0.203 0.000 1.330 233 H CB -0.146 29.689 29.762 0.122 0.000 1.388 233 H HN 0.375 nan 8.280 nan 0.000 0.526 234 R N -0.290 120.001 120.500 -0.347 0.000 2.073 234 R HA -0.091 4.250 4.340 0.002 0.000 0.234 234 R C 2.406 178.829 176.300 0.206 0.000 1.134 234 R CA 1.550 57.650 56.100 0.000 0.000 0.952 234 R CB -0.545 29.775 30.300 0.033 0.000 0.850 234 R HN 0.252 nan 8.270 nan 0.000 0.433 235 F N 0.552 120.566 119.950 0.107 0.000 2.102 235 F HA -0.263 4.265 4.527 0.002 0.000 0.298 235 F C 2.312 178.128 175.800 0.027 0.000 1.105 235 F CA 1.405 59.460 58.000 0.092 0.000 1.239 235 F CB -0.389 38.694 39.000 0.137 0.000 0.991 235 F HN -0.037 nan 8.300 nan 0.000 0.474 236 Y N 1.090 121.480 120.300 0.149 0.000 2.128 236 Y HA -0.292 4.259 4.550 0.002 0.000 0.284 236 Y C 2.787 178.608 175.900 -0.133 0.000 1.154 236 Y CA 2.421 60.546 58.100 0.042 0.000 1.149 236 Y CB -0.638 37.880 38.460 0.096 0.000 0.976 236 Y HN 0.068 nan 8.280 nan 0.000 0.505 237 R N -1.366 119.024 120.500 -0.184 0.000 2.062 237 R HA -0.183 4.158 4.340 0.002 0.000 0.231 237 R C 1.930 177.842 176.300 -0.646 0.000 1.136 237 R CA 2.124 57.943 56.100 -0.467 0.000 0.948 237 R CB -0.688 29.294 30.300 -0.531 0.000 0.845 237 R HN 0.417 nan 8.270 nan 0.000 0.430 238 Y N -0.757 119.269 120.300 -0.457 0.000 2.365 238 Y HA 0.056 4.608 4.550 0.003 0.000 0.293 238 Y C 2.207 177.598 175.900 -0.848 0.000 1.119 238 Y CA 0.561 58.220 58.100 -0.734 0.000 1.203 238 Y CB 0.181 37.927 38.460 -1.190 0.000 1.026 238 Y HN 0.050 nan 8.280 nan 0.000 0.549 239 M N -1.445 117.669 119.600 -0.810 0.000 2.556 239 M HA 0.234 4.716 4.480 0.002 0.000 0.264 239 M C 2.200 178.105 176.300 -0.658 0.000 1.163 239 M CA 1.058 55.794 55.300 -0.940 0.000 1.186 239 M CB -1.294 30.206 32.600 -1.833 0.000 1.321 239 M HN 0.258 nan 8.290 nan 0.000 0.485 240 G N 0.176 108.630 108.800 -0.576 0.000 2.744 240 G HA2 0.052 4.013 3.960 0.002 0.000 0.211 240 G HA3 0.052 4.013 3.960 0.002 0.000 0.211 240 G C 1.013 175.665 174.900 -0.413 0.000 1.143 240 G CA 0.864 45.731 45.100 -0.389 0.000 0.788 240 G HN 0.646 nan 8.290 nan 0.000 0.534 241 R N -0.489 119.754 120.500 -0.428 0.000 3.516 241 R HA -0.025 4.316 4.340 0.002 0.000 0.271 241 R C 1.852 177.914 176.300 -0.397 0.000 1.098 241 R CA 1.695 57.583 56.100 -0.353 0.000 0.732 241 R CB -2.684 27.477 30.300 -0.232 0.000 1.152 241 R HN 2.236 nan 8.270 nan 0.000 0.455 242 G N -1.814 106.601 108.800 -0.641 0.000 2.198 242 G HA2 -0.232 3.729 3.960 0.002 0.000 0.260 242 G HA3 -0.232 3.729 3.960 0.002 0.000 0.260 242 G C -0.087 174.436 174.900 -0.628 0.000 1.025 242 G CA 0.740 45.376 45.100 -0.773 0.000 0.769 242 G HN 1.234 nan 8.290 nan 0.000 0.507 243 E N -1.077 118.772 120.200 -0.584 0.000 2.234 243 E HA 0.417 4.768 4.350 0.002 0.000 0.266 243 E C 0.841 177.443 176.600 0.003 0.000 0.877 243 E CA -0.617 55.682 56.400 -0.169 0.000 0.758 243 E CB 1.659 31.296 29.700 -0.104 0.000 1.170 243 E HN 0.230 nan 8.360 nan 0.000 0.415 244 E N 1.692 122.032 120.200 0.233 0.000 2.072 244 E HA -0.190 4.161 4.350 0.002 0.000 0.191 244 E C 1.637 178.324 176.600 0.145 0.000 0.985 244 E CA 1.713 58.273 56.400 0.268 0.000 0.801 244 E CB 0.200 30.023 29.700 0.206 0.000 0.750 244 E HN 0.552 nan 8.360 nan 0.000 0.452 245 S N -0.202 115.551 115.700 0.089 0.000 2.359 245 S HA -0.169 4.302 4.470 0.002 0.000 0.224 245 S C 2.121 176.758 174.600 0.061 0.000 1.035 245 S CA 1.762 60.000 58.200 0.064 0.000 1.018 245 S CB -0.881 62.344 63.200 0.041 0.000 0.876 245 S HN 0.199 nan 8.310 nan 0.000 0.448 246 T N 2.108 116.683 114.554 0.035 0.000 2.746 246 T HA -0.077 4.274 4.350 0.002 0.000 0.267 246 T C 2.022 176.770 174.700 0.080 0.000 1.039 246 T CA 1.910 64.026 62.100 0.026 0.000 1.142 246 T CB -1.050 67.790 68.868 -0.047 0.000 0.866 246 T HN 0.590 nan 8.240 nan 0.000 0.444 247 T N 2.242 116.853 114.554 0.095 0.000 2.674 247 T HA -0.151 4.201 4.350 0.002 0.000 0.265 247 T C 2.554 177.402 174.700 0.247 0.000 1.039 247 T CA 2.007 64.238 62.100 0.219 0.000 1.150 247 T CB -0.853 68.199 68.868 0.307 0.000 0.864 247 T HN 0.707 nan 8.240 nan 0.000 0.427 248 T N 1.350 116.004 114.554 0.168 0.000 2.708 248 T HA -0.148 4.203 4.350 0.002 0.000 0.266 248 T C 1.904 176.662 174.700 0.098 0.000 1.037 248 T CA 1.439 63.608 62.100 0.115 0.000 1.146 248 T CB -0.677 68.243 68.868 0.088 0.000 0.865 248 T HN 0.380 nan 8.240 nan 0.000 0.435 249 N N 0.194 118.953 118.700 0.098 0.000 2.069 249 N HA -0.216 4.526 4.740 0.002 0.000 0.191 249 N C 1.885 177.443 175.510 0.080 0.000 1.031 249 N CA 1.676 54.768 53.050 0.070 0.000 0.852 249 N CB -0.431 38.092 38.487 0.059 0.000 1.018 249 N HN 0.559 nan 8.380 nan 0.000 0.423 250 Y N 1.679 121.997 120.300 0.031 0.000 2.081 250 Y HA -0.174 4.377 4.550 0.002 0.000 0.280 250 Y C 2.400 178.297 175.900 -0.004 0.000 1.163 250 Y CA 1.694 59.820 58.100 0.044 0.000 1.135 250 Y CB -0.490 38.036 38.460 0.110 0.000 0.970 250 Y HN 0.057 nan 8.280 nan 0.000 0.498 251 L N -0.662 120.665 121.223 0.175 0.000 2.056 251 L HA -0.212 4.129 4.340 0.002 0.000 0.207 251 L C 2.443 179.246 176.870 -0.111 0.000 1.078 251 L CA 1.384 56.167 54.840 -0.094 0.000 0.749 251 L CB -0.589 41.331 42.059 -0.232 0.000 0.901 251 L HN 0.253 nan 8.230 nan 0.000 0.433 252 I N -0.271 120.271 120.570 -0.047 0.000 2.163 252 I HA -0.286 3.885 4.170 0.002 0.000 0.243 252 I C 2.582 178.667 176.117 -0.055 0.000 1.085 252 I CA 1.438 62.717 61.300 -0.036 0.000 1.347 252 I CB -0.293 37.702 38.000 -0.009 0.000 1.044 252 I HN 0.288 nan 8.210 nan 0.000 0.408 253 E N 0.577 120.728 120.200 -0.081 0.000 2.072 253 E HA -0.244 4.107 4.350 0.002 0.000 0.191 253 E C 2.257 178.783 176.600 -0.123 0.000 0.985 253 E CA 1.204 57.543 56.400 -0.102 0.000 0.801 253 E CB -0.210 29.415 29.700 -0.125 0.000 0.750 253 E HN 0.466 nan 8.360 nan 0.000 0.452 254 L N 1.174 122.283 121.223 -0.191 0.000 1.994 254 L HA -0.204 4.137 4.340 0.002 0.000 0.208 254 L C 2.297 179.145 176.870 -0.037 0.000 1.071 254 L CA 1.170 55.924 54.840 -0.142 0.000 0.745 254 L CB -0.163 41.797 42.059 -0.165 0.000 0.892 254 L HN 0.090 nan 8.230 nan 0.000 0.431 255 I N 0.359 120.908 120.570 -0.036 0.000 2.208 255 I HA -0.317 3.854 4.170 0.002 0.000 0.245 255 I C 2.245 178.366 176.117 0.007 0.000 1.097 255 I CA 1.930 63.233 61.300 0.004 0.000 1.363 255 I CB -1.478 36.522 38.000 0.000 0.000 1.051 255 I HN 0.488 nan 8.210 nan 0.000 0.413 256 D N 0.715 121.110 120.400 -0.008 0.000 2.117 256 D HA -0.178 4.463 4.640 0.002 0.000 0.197 256 D C 2.359 178.668 176.300 0.016 0.000 0.987 256 D CA 1.249 55.250 54.000 0.001 0.000 0.829 256 D CB 0.103 40.897 40.800 -0.010 0.000 0.961 256 D HN 0.191 nan 8.370 nan 0.000 0.460 257 R N -0.310 120.194 120.500 0.006 0.000 2.092 257 R HA -0.035 4.306 4.340 0.002 0.000 0.231 257 R C 2.394 178.730 176.300 0.060 0.000 1.119 257 R CA 0.911 57.023 56.100 0.019 0.000 0.970 257 R CB -0.221 30.077 30.300 -0.004 0.000 0.864 257 R HN 0.163 nan 8.270 nan 0.000 0.440 258 V N 1.442 121.406 119.914 0.082 0.000 2.295 258 V HA -0.254 3.868 4.120 0.002 0.000 0.246 258 V C 1.911 178.145 176.094 0.232 0.000 1.049 258 V CA 2.157 64.554 62.300 0.163 0.000 1.024 258 V CB -0.526 31.388 31.823 0.153 0.000 0.648 258 V HN 0.302 nan 8.190 nan 0.000 0.447 259 D N 0.243 120.721 120.400 0.130 0.000 2.123 259 D HA -0.221 4.420 4.640 0.002 0.000 0.196 259 D C 1.767 178.162 176.300 0.158 0.000 0.992 259 D CA 1.527 55.601 54.000 0.124 0.000 0.833 259 D CB -0.186 40.644 40.800 0.050 0.000 0.954 259 D HN 0.416 nan 8.370 nan 0.000 0.455 260 D N -0.211 120.253 120.400 0.106 0.000 2.133 260 D HA -0.158 4.483 4.640 0.002 0.000 0.195 260 D C 2.272 178.626 176.300 0.089 0.000 0.997 260 D CA 0.748 54.794 54.000 0.077 0.000 0.840 260 D CB -0.290 40.534 40.800 0.041 0.000 0.947 260 D HN 0.405 nan 8.370 nan 0.000 0.452 261 I N -0.109 120.530 120.570 0.114 0.000 2.142 261 I HA -0.309 3.862 4.170 0.002 0.000 0.240 261 I C 2.251 178.420 176.117 0.087 0.000 1.078 261 I CA 1.099 62.435 61.300 0.061 0.000 1.343 261 I CB -0.362 37.644 38.000 0.011 0.000 1.046 261 I HN -0.017 nan 8.210 nan 0.000 0.405 262 Y N 0.503 120.901 120.300 0.163 0.000 2.114 262 Y HA -0.229 4.323 4.550 0.002 0.000 0.284 262 Y C 2.842 178.851 175.900 0.182 0.000 1.143 262 Y CA 1.557 59.800 58.100 0.238 0.000 1.135 262 Y CB -0.502 38.048 38.460 0.150 0.000 0.980 262 Y HN -0.027 nan 8.280 nan 0.000 0.499 263 R N 0.292 120.960 120.500 0.280 0.000 2.105 263 R HA -0.174 4.167 4.340 0.002 0.000 0.239 263 R C 1.439 177.781 176.300 0.071 0.000 1.135 263 R CA 1.595 57.797 56.100 0.169 0.000 0.967 263 R CB -0.187 30.177 30.300 0.107 0.000 0.861 263 R HN 0.375 nan 8.270 nan 0.000 0.442 264 N N -0.151 118.562 118.700 0.022 0.000 2.467 264 N HA -0.036 4.705 4.740 0.002 0.000 0.184 264 N C -0.252 175.176 175.510 -0.136 0.000 1.106 264 N CA 0.547 53.572 53.050 -0.041 0.000 0.892 264 N CB 0.368 38.837 38.487 -0.029 0.000 0.969 264 N HN 0.079 nan 8.380 nan 0.000 0.454 265 T N 1.117 115.518 114.554 -0.255 0.000 2.814 265 T HA 0.365 4.717 4.350 0.002 0.000 0.297 265 T C 0.267 174.548 174.700 -0.699 0.000 0.956 265 T CA -0.464 61.282 62.100 -0.590 0.000 1.123 265 T CB 1.393 69.621 68.868 -1.068 0.000 0.902 265 T HN 0.073 nan 8.240 nan 0.000 0.528 266 A N 3.346 125.879 122.820 -0.478 0.000 2.391 266 A HA 0.358 4.679 4.320 0.002 0.000 0.316 266 A C 0.688 178.083 177.584 -0.315 0.000 1.381 266 A CA -0.848 51.022 52.037 -0.278 0.000 0.998 266 A CB -0.238 18.686 19.000 -0.126 0.000 1.147 266 A HN 1.107 nan 8.150 nan 0.000 0.545 267 W N 1.176 122.545 121.300 0.115 0.000 2.364 267 W HA -0.148 4.513 4.660 0.002 0.000 0.281 267 W C 1.283 177.646 176.519 -0.259 0.000 1.219 267 W CA 1.294 58.668 57.345 0.048 0.000 1.220 267 W CB 0.151 29.800 29.460 0.316 0.000 1.127 267 W HN 0.822 nan 8.180 nan 0.000 0.556 268 D N -1.554 118.708 120.400 -0.231 0.000 2.395 268 D HA -0.035 4.606 4.640 0.002 0.000 0.213 268 D C 0.333 176.510 176.300 -0.205 0.000 1.110 268 D CA 0.175 53.879 54.000 -0.494 0.000 0.835 268 D CB -0.986 39.403 40.800 -0.684 0.000 0.965 268 D HN 0.074 nan 8.370 nan 0.000 0.505 269 N N -0.420 118.204 118.700 -0.127 0.000 2.782 269 N HA -0.189 4.552 4.740 0.002 0.000 0.251 269 N C 0.284 175.762 175.510 -0.054 0.000 1.101 269 N CA 1.037 54.034 53.050 -0.089 0.000 0.764 269 N CB -1.198 37.242 38.487 -0.078 0.000 1.122 269 N HN 0.562 nan 8.380 nan 0.000 0.561 270 A N -0.174 122.628 122.820 -0.029 0.000 2.677 270 A HA 0.753 5.075 4.320 0.002 0.000 0.197 270 A C 1.435 179.046 177.584 0.045 0.000 1.471 270 A CA 0.621 52.663 52.037 0.007 0.000 1.527 270 A CB -0.497 18.511 19.000 0.013 0.000 1.695 270 A HN 0.174 nan 8.150 nan 0.000 0.557 271 G N -1.152 107.707 108.800 0.098 0.000 3.126 271 G HA2 0.309 4.270 3.960 0.002 0.000 0.224 271 G HA3 0.309 4.270 3.960 0.002 0.000 0.224 271 G C -0.091 174.940 174.900 0.218 0.000 1.142 271 G CA 0.024 45.198 45.100 0.124 0.000 0.759 271 G HN 0.268 nan 8.290 nan 0.000 0.550 272 F N 3.134 123.158 119.950 0.124 0.000 2.661 272 F HA 0.376 4.904 4.527 0.002 0.000 0.356 272 F C 0.949 176.965 175.800 0.361 0.000 1.244 272 F CA -0.687 57.487 58.000 0.291 0.000 1.290 272 F CB -0.309 38.884 39.000 0.322 0.000 1.677 272 F HN 0.105 nan 8.300 nan 0.000 0.649 273 K N 0.299 120.800 120.400 0.170 0.000 2.399 273 K HA 0.830 5.152 4.320 0.002 0.000 0.260 273 K C 0.454 177.072 176.600 0.030 0.000 1.049 273 K CA -0.693 55.669 56.287 0.124 0.000 0.890 273 K CB 1.429 33.935 32.500 0.010 0.000 1.430 273 K HN 0.187 nan 8.250 nan 0.000 0.459 274 G N -0.587 108.238 108.800 0.042 0.000 2.141 274 G HA2 -0.237 3.725 3.960 0.002 0.000 0.231 274 G HA3 -0.237 3.725 3.960 0.002 0.000 0.231 274 G C -0.931 173.906 174.900 -0.105 0.000 0.984 274 G CA 0.102 45.167 45.100 -0.058 0.000 0.660 274 G HN 0.449 nan 8.290 nan 0.000 0.525 275 Y N 0.677 121.108 120.300 0.219 0.000 2.313 275 Y HA 0.547 5.098 4.550 0.002 0.000 0.332 275 Y C 1.129 177.199 175.900 0.284 0.000 1.071 275 Y CA 0.787 59.062 58.100 0.293 0.000 1.169 275 Y CB 1.784 40.510 38.460 0.444 0.000 1.192 275 Y HN 0.396 nan 8.280 nan 0.000 0.487 276 G N 2.308 111.269 108.800 0.269 0.000 2.815 276 G HA2 0.658 4.619 3.960 0.002 0.000 0.305 276 G HA3 0.658 4.619 3.960 0.002 0.000 0.305 276 G C -1.603 173.281 174.900 -0.028 0.000 1.277 276 G CA -0.935 44.240 45.100 0.124 0.000 0.795 276 G HN 0.665 nan 8.290 nan 0.000 0.528 277 I N -2.869 117.658 120.570 -0.072 0.000 2.730 277 I HA 0.829 5.000 4.170 0.002 0.000 0.298 277 I C -1.108 174.977 176.117 -0.053 0.000 1.089 277 I CA -0.953 60.288 61.300 -0.098 0.000 1.041 277 I CB 2.461 40.368 38.000 -0.154 0.000 1.235 277 I HN 0.457 nan 8.210 nan 0.000 0.423 278 Q N 4.130 123.903 119.800 -0.046 0.000 2.377 278 Q HA 0.575 4.916 4.340 0.002 0.000 0.279 278 Q C -1.385 174.610 176.000 -0.009 0.000 1.049 278 Q CA -0.862 54.928 55.803 -0.021 0.000 0.825 278 Q CB 3.485 32.212 28.738 -0.019 0.000 1.401 278 Q HN 0.639 nan 8.270 nan 0.000 0.404 279 I N 1.690 122.262 120.570 0.005 0.000 2.471 279 I HA 0.001 4.173 4.170 0.002 0.000 0.286 279 I C 1.320 177.448 176.117 0.017 0.000 1.079 279 I CA 0.429 61.740 61.300 0.020 0.000 1.398 279 I CB 0.760 38.773 38.000 0.022 0.000 1.403 279 I HN 0.824 nan 8.210 nan 0.000 0.530 280 E N 5.153 125.366 120.200 0.022 0.000 2.166 280 E HA 0.020 4.371 4.350 0.002 0.000 0.192 280 E C 0.414 177.030 176.600 0.028 0.000 0.967 280 E CA 0.430 56.841 56.400 0.019 0.000 0.840 280 E CB 0.648 30.357 29.700 0.015 0.000 0.795 280 E HN 0.696 nan 8.360 nan 0.000 0.470 281 Q N 0.329 120.154 119.800 0.041 0.000 2.386 281 Q HA 0.354 4.695 4.340 0.002 0.000 0.274 281 Q C -1.820 174.220 176.000 0.066 0.000 1.011 281 Q CA -0.508 55.324 55.803 0.049 0.000 0.867 281 Q CB 1.675 30.442 28.738 0.048 0.000 1.409 281 Q HN 0.132 nan 8.270 nan 0.000 0.395 282 I N 3.316 123.925 120.570 0.064 0.000 2.355 282 I HA 0.454 4.625 4.170 0.002 0.000 0.288 282 I C -0.240 175.929 176.117 0.087 0.000 0.999 282 I CA -0.634 60.712 61.300 0.076 0.000 1.163 282 I CB 1.554 39.590 38.000 0.059 0.000 1.316 282 I HN 0.451 nan 8.210 nan 0.000 0.454 283 R N 6.686 127.254 120.500 0.113 0.000 2.297 283 R HA 0.618 4.959 4.340 0.002 0.000 0.308 283 R C -1.265 175.109 176.300 0.123 0.000 1.029 283 R CA -0.414 55.758 56.100 0.120 0.000 0.929 283 R CB 0.806 31.203 30.300 0.161 0.000 1.046 283 R HN 0.556 nan 8.270 nan 0.000 0.461 284 I N 6.254 126.875 120.570 0.086 0.000 2.382 284 I HA 0.212 4.384 4.170 0.002 0.000 0.285 284 I C -0.619 175.490 176.117 -0.014 0.000 1.007 284 I CA -0.278 61.060 61.300 0.063 0.000 1.142 284 I CB 1.689 39.721 38.000 0.055 0.000 1.289 284 I HN 0.451 nan 8.210 nan 0.000 0.453 285 L N 7.385 128.627 121.223 0.031 0.000 2.288 285 L HA 0.385 4.727 4.340 0.002 0.000 0.283 285 L C 1.309 178.111 176.870 -0.113 0.000 1.072 285 L CA -0.387 54.455 54.840 0.003 0.000 0.862 285 L CB 0.374 42.501 42.059 0.113 0.000 1.245 285 L HN 0.613 nan 8.230 nan 0.000 0.432 286 K N 0.972 121.174 120.400 -0.331 0.000 2.148 286 K HA -0.031 4.291 4.320 0.002 0.000 0.204 286 K C 0.802 177.324 176.600 -0.131 0.000 1.050 286 K CA 0.820 56.747 56.287 -0.600 0.000 0.942 286 K CB 0.140 32.272 32.500 -0.613 0.000 0.724 286 K HN 0.687 nan 8.250 nan 0.000 0.446 287 S N 0.279 115.940 115.700 -0.065 0.000 2.632 287 S HA 0.480 4.951 4.470 0.002 0.000 0.289 287 S C -2.991 171.517 174.600 -0.155 0.000 1.115 287 S CA -1.960 56.208 58.200 -0.054 0.000 0.889 287 S CB 2.135 65.291 63.200 -0.072 0.000 1.116 287 S HN -0.238 nan 8.310 nan 0.000 0.486 288 P HA 0.240 nan 4.420 nan 0.000 0.269 288 P C -0.917 176.231 177.300 -0.254 0.000 1.215 288 P CA -0.154 62.605 63.100 -0.568 0.000 0.780 288 P CB 0.224 31.566 31.700 -0.597 0.000 0.898 289 Q N 1.868 121.540 119.800 -0.213 0.000 2.295 289 Q HA 0.075 4.416 4.340 0.002 0.000 0.259 289 Q C -0.296 175.599 176.000 -0.175 0.000 0.976 289 Q CA 0.323 55.968 55.803 -0.262 0.000 0.923 289 Q CB 0.039 28.441 28.738 -0.561 0.000 1.185 289 Q HN 0.294 nan 8.270 nan 0.000 0.410 290 E N 2.734 122.848 120.200 -0.143 0.000 2.344 290 E HA 0.224 4.575 4.350 0.002 0.000 0.270 290 E C -0.510 176.049 176.600 -0.068 0.000 1.021 290 E CA -0.164 56.185 56.400 -0.085 0.000 0.887 290 E CB 0.741 30.401 29.700 -0.067 0.000 0.997 290 E HN 0.530 nan 8.360 nan 0.000 0.429 291 V N 0.125 120.023 119.914 -0.027 0.000 2.914 291 V HA 0.496 4.617 4.120 0.002 0.000 0.314 291 V C -0.276 175.823 176.094 0.008 0.000 1.084 291 V CA -1.249 61.053 62.300 0.004 0.000 0.963 291 V CB 1.791 33.638 31.823 0.040 0.000 1.025 291 V HN 0.453 nan 8.190 nan 0.000 0.432 292 K N 2.505 122.914 120.400 0.016 0.000 2.126 292 K HA 0.505 4.827 4.320 0.002 0.000 0.257 292 K C -2.590 174.020 176.600 0.016 0.000 1.007 292 K CA -1.553 54.742 56.287 0.014 0.000 0.928 292 K CB 0.436 32.946 32.500 0.017 0.000 1.013 292 K HN 0.555 nan 8.250 nan 0.000 0.473 293 P HA -0.028 nan 4.420 nan 0.000 0.265 293 P C 0.460 177.770 177.300 0.016 0.000 1.193 293 P CA 0.747 63.856 63.100 0.015 0.000 0.765 293 P CB 0.545 32.252 31.700 0.012 0.000 0.823 294 G N 1.407 110.219 108.800 0.020 0.000 2.205 294 G HA2 -0.280 3.681 3.960 0.002 0.000 0.261 294 G HA3 -0.280 3.681 3.960 0.002 0.000 0.261 294 G C 0.185 175.088 174.900 0.004 0.000 0.980 294 G CA 0.059 45.170 45.100 0.019 0.000 0.632 294 G HN 0.650 nan 8.290 nan 0.000 0.533 295 E N 1.053 121.258 120.200 0.008 0.000 2.216 295 E HA 0.542 4.894 4.350 0.002 0.000 0.279 295 E C 0.371 176.979 176.600 0.013 0.000 0.997 295 E CA -0.649 55.754 56.400 0.005 0.000 0.817 295 E CB 0.457 30.175 29.700 0.029 0.000 1.096 295 E HN 0.544 nan 8.360 nan 0.000 0.393 296 K N 3.192 123.587 120.400 -0.009 0.000 2.340 296 K HA 0.477 4.799 4.320 0.002 0.000 0.244 296 K C -0.858 175.863 176.600 0.202 0.000 0.973 296 K CA -0.959 55.355 56.287 0.046 0.000 0.828 296 K CB 2.070 34.468 32.500 -0.170 0.000 1.226 296 K HN 0.444 nan 8.250 nan 0.000 0.437 297 H N 1.387 120.588 119.070 0.218 0.000 3.038 297 H HA 0.034 4.591 4.556 0.002 0.000 0.362 297 H C -0.262 175.242 175.328 0.293 0.000 1.167 297 H CA -0.748 55.425 56.048 0.208 0.000 1.197 297 H CB 1.264 31.079 29.762 0.088 0.000 1.840 297 H HN 0.843 nan 8.280 nan 0.000 0.540 298 Y N 3.200 123.484 120.300 -0.026 0.000 2.315 298 Y HA -0.131 4.420 4.550 0.002 0.000 0.288 298 Y C 1.170 177.209 175.900 0.231 0.000 1.154 298 Y CA 1.704 59.755 58.100 -0.082 0.000 1.229 298 Y CB -0.285 38.085 38.460 -0.150 0.000 0.980 298 Y HN 0.366 nan 8.280 nan 0.000 0.540 299 N N 0.984 119.655 118.700 -0.049 0.000 2.270 299 N HA 0.070 4.811 4.740 0.002 0.000 0.198 299 N C 0.328 175.998 175.510 0.268 0.000 1.117 299 N CA -0.015 53.099 53.050 0.108 0.000 0.845 299 N CB -0.225 38.180 38.487 -0.137 0.000 0.980 299 N HN 0.574 nan 8.380 nan 0.000 0.486 300 M N -1.461 118.338 119.600 0.332 0.000 2.219 300 M HA 0.256 4.737 4.480 0.002 0.000 0.307 300 M C 1.168 177.631 176.300 0.272 0.000 1.116 300 M CA 0.250 55.682 55.300 0.220 0.000 1.181 300 M CB 0.762 33.508 32.600 0.244 0.000 1.410 300 M HN -0.062 nan 8.290 nan 0.000 0.454 301 A N 1.753 124.635 122.820 0.104 0.000 1.898 301 A HA 0.102 4.424 4.320 0.002 0.000 0.216 301 A C 1.424 179.143 177.584 0.225 0.000 1.181 301 A CA 2.040 54.157 52.037 0.133 0.000 0.620 301 A CB -1.005 18.011 19.000 0.026 0.000 0.819 301 A HN 0.919 nan 8.150 nan 0.000 0.442 302 K N 0.276 120.770 120.400 0.157 0.000 2.118 302 K HA 0.596 4.917 4.320 0.002 0.000 0.264 302 K C 0.088 176.717 176.600 0.048 0.000 1.000 302 K CA -0.010 56.333 56.287 0.094 0.000 0.929 302 K CB 0.304 32.823 32.500 0.031 0.000 1.021 302 K HN 0.323 nan 8.250 nan 0.000 0.463 303 S N -0.096 115.574 115.700 -0.050 0.000 2.601 303 S HA 0.521 4.993 4.470 0.002 0.000 0.271 303 S C -0.885 173.396 174.600 -0.531 0.000 1.305 303 S CA -0.259 57.775 58.200 -0.276 0.000 1.022 303 S CB 0.164 63.317 63.200 -0.077 0.000 0.940 303 S HN 0.591 nan 8.310 nan 0.000 0.525 304 Y N 3.311 122.881 120.300 -1.217 0.000 2.457 304 Y HA 0.434 4.987 4.550 0.005 0.000 0.343 304 Y C -2.250 173.357 175.900 -0.488 0.000 0.994 304 Y CA -2.090 55.429 58.100 -0.969 0.000 1.031 304 Y CB 2.146 39.685 38.460 -1.534 0.000 1.246 304 Y HN 0.405 nan 8.280 nan 0.000 0.449 305 P HA 0.015 nan 4.420 nan 0.000 0.245 305 P C -0.511 176.445 177.300 -0.573 0.000 1.203 305 P CA 0.669 63.088 63.100 -1.135 0.000 0.792 305 P CB 0.499 31.681 31.700 -0.863 0.000 0.997 306 N N 0.499 118.997 118.700 -0.335 0.000 2.558 306 N HA 0.211 4.952 4.740 0.002 0.000 0.242 306 N C 1.055 176.471 175.510 -0.157 0.000 0.979 306 N CA 0.073 53.000 53.050 -0.204 0.000 0.931 306 N CB 0.839 39.247 38.487 -0.132 0.000 1.122 306 N HN -0.094 nan 8.380 nan 0.000 0.508 307 E N 2.265 122.382 120.200 -0.138 0.000 2.265 307 E HA -0.165 4.187 4.350 0.002 0.000 0.196 307 E C 1.422 177.993 176.600 -0.049 0.000 0.996 307 E CA 1.807 58.154 56.400 -0.087 0.000 0.832 307 E CB -1.047 28.615 29.700 -0.063 0.000 0.756 307 E HN 0.817 nan 8.360 nan 0.000 0.491 308 E N 0.696 120.866 120.200 -0.050 0.000 2.478 308 E HA 0.045 4.397 4.350 0.002 0.000 0.198 308 E C 1.161 177.745 176.600 -0.026 0.000 1.046 308 E CA 0.791 57.173 56.400 -0.031 0.000 0.870 308 E CB -0.428 29.253 29.700 -0.031 0.000 0.818 308 E HN 0.632 nan 8.360 nan 0.000 0.527 309 K N -0.209 120.172 120.400 -0.032 0.000 2.098 309 K HA 0.322 4.644 4.320 0.002 0.000 0.258 309 K C 0.290 176.882 176.600 -0.014 0.000 0.973 309 K CA -0.003 56.270 56.287 -0.023 0.000 0.898 309 K CB 1.479 33.967 32.500 -0.019 0.000 1.057 309 K HN 0.111 nan 8.250 nan 0.000 0.447 310 D N 0.830 121.214 120.400 -0.027 0.000 2.178 310 D HA -0.085 4.557 4.640 0.002 0.000 0.201 310 D C -0.189 176.097 176.300 -0.023 0.000 0.980 310 D CA 1.042 55.018 54.000 -0.039 0.000 0.842 310 D CB 0.354 41.096 40.800 -0.097 0.000 0.948 310 D HN 0.544 nan 8.370 nan 0.000 0.472 311 A N -1.269 121.547 122.820 -0.006 0.000 2.386 311 A HA 0.536 4.857 4.320 0.002 0.000 0.308 311 A C -1.132 176.606 177.584 0.255 0.000 1.128 311 A CA -0.784 51.296 52.037 0.072 0.000 0.789 311 A CB 0.443 19.380 19.000 -0.105 0.000 1.325 311 A HN 0.201 nan 8.150 nan 0.000 0.437 312 W N 0.208 121.624 121.300 0.193 0.000 2.049 312 W HA 0.352 5.013 4.660 0.002 0.000 0.356 312 W C 0.511 177.186 176.519 0.260 0.000 1.323 312 W CA 1.004 58.496 57.345 0.245 0.000 1.336 312 W CB 0.379 30.021 29.460 0.303 0.000 1.176 312 W HN 0.779 nan 8.180 nan 0.000 0.623 313 D N 0.583 121.241 120.400 0.429 0.000 2.417 313 D HA -0.004 4.637 4.640 0.002 0.000 0.250 313 D C 0.892 177.323 176.300 0.217 0.000 1.166 313 D CA 0.038 54.189 54.000 0.250 0.000 0.881 313 D CB 1.358 42.264 40.800 0.177 0.000 1.164 313 D HN 0.194 nan 8.370 nan 0.000 0.467 314 V N 4.778 124.650 119.914 -0.070 0.000 2.332 314 V HA -0.245 3.877 4.120 0.002 0.000 0.248 314 V C 2.215 178.170 176.094 -0.233 0.000 1.055 314 V CA 2.319 64.353 62.300 -0.443 0.000 1.038 314 V CB -0.482 30.762 31.823 -0.966 0.000 0.651 314 V HN 0.765 nan 8.190 nan 0.000 0.450 315 K N -1.018 119.310 120.400 -0.119 0.000 2.057 315 K HA -0.180 4.141 4.320 0.002 0.000 0.207 315 K C 2.174 178.789 176.600 0.025 0.000 1.049 315 K CA 2.120 58.366 56.287 -0.069 0.000 0.931 315 K CB -0.243 32.239 32.500 -0.031 0.000 0.714 315 K HN 0.479 nan 8.250 nan 0.000 0.440 316 M N 0.492 120.178 119.600 0.144 0.000 2.159 316 M HA -0.156 4.326 4.480 0.002 0.000 0.263 316 M C 2.156 178.593 176.300 0.229 0.000 1.063 316 M CA 0.940 56.411 55.300 0.284 0.000 1.110 316 M CB -0.203 32.699 32.600 0.503 0.000 1.374 316 M HN 0.197 nan 8.290 nan 0.000 0.411 317 L N 0.526 121.815 121.223 0.110 0.000 2.017 317 L HA -0.159 4.182 4.340 0.002 0.000 0.208 317 L C 2.165 178.879 176.870 -0.260 0.000 1.073 317 L CA 1.620 56.236 54.840 -0.374 0.000 0.745 317 L CB -0.772 41.062 42.059 -0.374 0.000 0.894 317 L HN 0.206 nan 8.230 nan 0.000 0.432 318 L N -0.316 120.798 121.223 -0.180 0.000 2.046 318 L HA -0.202 4.139 4.340 0.002 0.000 0.208 318 L C 2.367 179.242 176.870 0.008 0.000 1.077 318 L CA 1.797 56.542 54.840 -0.157 0.000 0.747 318 L CB -0.692 41.167 42.059 -0.332 0.000 0.896 318 L HN 0.395 nan 8.230 nan 0.000 0.432 319 E N -1.051 119.187 120.200 0.062 0.000 2.085 319 E HA -0.307 4.044 4.350 0.002 0.000 0.194 319 E C 2.148 178.809 176.600 0.102 0.000 0.994 319 E CA 1.394 57.879 56.400 0.142 0.000 0.801 319 E CB -0.146 29.631 29.700 0.127 0.000 0.743 319 E HN 0.499 nan 8.360 nan 0.000 0.453 320 Q N 0.247 120.070 119.800 0.037 0.000 2.046 320 Q HA -0.180 4.162 4.340 0.002 0.000 0.200 320 Q C 1.819 177.853 176.000 0.057 0.000 0.975 320 Q CA 1.355 57.175 55.803 0.029 0.000 0.836 320 Q CB -0.404 28.293 28.738 -0.069 0.000 0.896 320 Q HN 0.294 nan 8.270 nan 0.000 0.428 321 F N 0.379 120.189 119.950 -0.234 0.000 2.091 321 F HA -0.219 4.309 4.527 0.002 0.000 0.299 321 F C 2.114 177.755 175.800 -0.265 0.000 1.103 321 F CA 1.992 59.700 58.000 -0.487 0.000 1.228 321 F CB -0.793 37.846 39.000 -0.601 0.000 0.984 321 F HN 0.048 nan 8.300 nan 0.000 0.477 322 S N 0.395 115.968 115.700 -0.212 0.000 2.370 322 S HA -0.238 4.234 4.470 0.002 0.000 0.226 322 S C 1.877 176.401 174.600 -0.126 0.000 1.033 322 S CA 1.500 59.592 58.200 -0.181 0.000 1.011 322 S CB -1.033 62.215 63.200 0.079 0.000 0.852 322 S HN 0.551 nan 8.310 nan 0.000 0.457 323 F N 2.747 122.611 119.950 -0.142 0.000 2.075 323 F HA -0.173 4.356 4.527 0.003 0.000 0.297 323 F C 1.980 177.715 175.800 -0.108 0.000 1.113 323 F CA 1.725 59.661 58.000 -0.107 0.000 1.218 323 F CB -0.315 38.647 39.000 -0.064 0.000 0.984 323 F HN 0.085 nan 8.300 nan 0.000 0.472 324 D N 0.335 120.800 120.400 0.109 0.000 2.178 324 D HA -0.147 4.495 4.640 0.002 0.000 0.201 324 D C 1.935 178.185 176.300 -0.083 0.000 0.980 324 D CA 1.280 55.310 54.000 0.049 0.000 0.842 324 D CB -0.253 40.614 40.800 0.113 0.000 0.948 324 D HN 0.344 nan 8.370 nan 0.000 0.472 325 I N 0.443 120.839 120.570 -0.291 0.000 3.812 325 I HA 0.090 4.261 4.170 0.002 0.000 0.320 325 I C 1.881 177.871 176.117 -0.212 0.000 1.276 325 I CA -0.075 61.028 61.300 -0.329 0.000 1.164 325 I CB -0.087 37.427 38.000 -0.809 0.000 1.009 325 I HN -0.173 nan 8.210 nan 0.000 0.431 326 A N 0.373 123.093 122.820 -0.166 0.000 1.884 326 A HA -0.307 4.014 4.320 0.002 0.000 0.219 326 A C 2.251 179.891 177.584 0.093 0.000 1.197 326 A CA 2.280 54.324 52.037 0.012 0.000 0.637 326 A CB -0.632 18.304 19.000 -0.107 0.000 0.827 326 A HN 0.475 nan 8.150 nan 0.000 0.450 327 E N -0.020 120.179 120.200 -0.002 0.000 2.077 327 E HA -0.188 4.164 4.350 0.002 0.000 0.193 327 E C 1.813 178.377 176.600 -0.059 0.000 0.989 327 E CA 1.952 58.345 56.400 -0.012 0.000 0.800 327 E CB -0.289 29.401 29.700 -0.018 0.000 0.746 327 E HN 0.682 nan 8.360 nan 0.000 0.452 328 E N -0.044 120.123 120.200 -0.056 0.000 2.072 328 E HA -0.028 4.323 4.350 0.002 0.000 0.191 328 E C 1.952 178.497 176.600 -0.092 0.000 0.985 328 E CA 1.226 57.592 56.400 -0.057 0.000 0.801 328 E CB -0.385 29.299 29.700 -0.027 0.000 0.750 328 E HN 0.373 nan 8.360 nan 0.000 0.452 329 A N 1.036 123.791 122.820 -0.109 0.000 1.972 329 A HA -0.202 4.120 4.320 0.002 0.000 0.219 329 A C 2.264 179.699 177.584 -0.248 0.000 1.169 329 A CA 1.787 53.754 52.037 -0.117 0.000 0.635 329 A CB -0.835 18.132 19.000 -0.056 0.000 0.810 329 A HN 0.329 nan 8.150 nan 0.000 0.446 330 S N -0.252 115.172 115.700 -0.459 0.000 2.469 330 S HA -0.111 4.360 4.470 0.002 0.000 0.238 330 S C 1.448 175.834 174.600 -0.356 0.000 0.998 330 S CA 1.454 59.206 58.200 -0.746 0.000 0.957 330 S CB -0.283 62.385 63.200 -0.888 0.000 0.764 330 S HN 0.638 nan 8.310 nan 0.000 0.514 331 K N 0.910 121.184 120.400 -0.210 0.000 2.358 331 K HA 0.276 4.597 4.320 0.002 0.000 0.197 331 K C 0.144 176.696 176.600 -0.081 0.000 1.025 331 K CA 0.156 56.370 56.287 -0.123 0.000 1.104 331 K CB 0.974 33.424 32.500 -0.085 0.000 0.855 331 K HN 0.499 nan 8.250 nan 0.000 0.531 332 V N -3.506 116.359 119.914 -0.082 0.000 3.001 332 V HA 0.225 4.346 4.120 0.002 0.000 0.314 332 V C 1.205 177.278 176.094 -0.035 0.000 1.099 332 V CA -1.304 60.972 62.300 -0.041 0.000 0.989 332 V CB 1.303 33.116 31.823 -0.016 0.000 1.040 332 V HN 0.148 nan 8.190 nan 0.000 0.434 333 c N 2.319 120.909 118.600 -0.016 0.000 2.432 333 c HA 0.264 4.836 4.570 0.002 0.000 0.277 333 c C 0.684 174.768 174.090 -0.009 0.000 1.249 333 c CA 0.924 57.248 56.329 -0.008 0.000 1.725 333 c CB -1.311 41.179 42.510 -0.032 0.000 2.028 333 c HN 0.717 nan 8.230 nan 0.000 0.477 334 L N -0.144 121.084 121.223 0.007 0.000 2.424 334 L HA 0.641 4.982 4.340 0.002 0.000 0.258 334 L C -0.589 176.335 176.870 0.090 0.000 0.995 334 L CA -0.374 54.499 54.840 0.055 0.000 0.821 334 L CB 1.835 43.940 42.059 0.076 0.000 1.383 334 L HN 0.176 nan 8.230 nan 0.000 0.410 335 A N 0.544 123.442 122.820 0.130 0.000 2.331 335 A HA 0.722 5.043 4.320 0.002 0.000 0.320 335 A C -1.595 176.167 177.584 0.298 0.000 1.138 335 A CA -0.311 51.840 52.037 0.190 0.000 0.790 335 A CB 0.917 19.975 19.000 0.097 0.000 1.206 335 A HN 0.792 nan 8.150 nan 0.000 0.470 336 H N 1.301 120.484 119.070 0.189 0.000 2.609 336 H HA 0.558 5.115 4.556 0.002 0.000 0.344 336 H C -1.186 174.037 175.328 -0.175 0.000 1.040 336 H CA -0.484 55.564 56.048 -0.000 0.000 1.216 336 H CB 1.383 31.114 29.762 -0.052 0.000 1.529 336 H HN 0.659 nan 8.280 nan 0.000 0.519 337 L N 5.361 126.039 121.223 -0.908 0.000 2.292 337 L HA 0.427 4.768 4.340 0.002 0.000 0.284 337 L C -1.619 174.831 176.870 -0.701 0.000 1.065 337 L CA 0.038 54.291 54.840 -0.978 0.000 0.806 337 L CB -0.063 40.953 42.059 -1.739 0.000 1.175 337 L HN 0.518 nan 8.230 nan 0.000 0.431 338 F N 3.864 123.629 119.950 -0.309 0.000 2.426 338 F HA 0.606 5.135 4.527 0.003 0.000 0.348 338 F C 0.598 176.299 175.800 -0.166 0.000 1.124 338 F CA -0.244 57.580 58.000 -0.293 0.000 1.008 338 F CB 1.973 40.554 39.000 -0.697 0.000 1.139 338 F HN 0.562 nan 8.300 nan 0.000 0.452 339 T N 2.026 116.693 114.554 0.188 0.000 2.858 339 T HA 0.476 4.828 4.350 0.002 0.000 0.285 339 T C -2.017 172.922 174.700 0.399 0.000 1.052 339 T CA -0.462 61.796 62.100 0.263 0.000 1.009 339 T CB 1.088 70.002 68.868 0.076 0.000 1.241 339 T HN 0.428 nan 8.240 nan 0.000 0.542 340 Y N 2.453 122.815 120.300 0.103 0.000 2.628 340 Y HA 0.435 4.987 4.550 0.004 0.000 0.354 340 Y C -0.797 175.017 175.900 -0.143 0.000 1.061 340 Y CA -0.486 57.614 58.100 -0.001 0.000 1.251 340 Y CB 0.332 38.811 38.460 0.032 0.000 1.098 340 Y HN 0.652 nan 8.280 nan 0.000 0.626 341 Q N 1.561 121.079 119.800 -0.471 0.000 2.353 341 Q HA 0.323 4.664 4.340 0.002 0.000 0.275 341 Q C -1.808 173.742 176.000 -0.750 0.000 1.029 341 Q CA -1.102 54.374 55.803 -0.545 0.000 0.848 341 Q CB 2.201 30.694 28.738 -0.408 0.000 1.390 341 Q HN 0.275 nan 8.270 nan 0.000 0.401 342 D N 2.442 122.519 120.400 -0.538 0.000 2.483 342 D HA 0.231 4.872 4.640 0.002 0.000 0.220 342 D C -0.922 175.180 176.300 -0.329 0.000 1.173 342 D CA -0.217 53.522 54.000 -0.434 0.000 0.964 342 D CB -0.125 40.484 40.800 -0.317 0.000 1.046 342 D HN 0.267 nan 8.370 nan 0.000 0.517 343 F N 1.358 121.223 119.950 -0.141 0.000 2.563 343 F HA 0.041 4.569 4.527 0.001 0.000 0.363 343 F C 1.497 177.211 175.800 -0.143 0.000 1.123 343 F CA -0.508 57.433 58.000 -0.098 0.000 1.307 343 F CB 0.141 39.095 39.000 -0.077 0.000 1.115 343 F HN 0.220 nan 8.300 nan 0.000 0.592 344 D N 2.375 122.845 120.400 0.116 0.000 2.506 344 D HA 0.018 4.660 4.640 0.002 0.000 0.234 344 D C 0.474 176.765 176.300 -0.015 0.000 1.143 344 D CA 0.624 54.633 54.000 0.014 0.000 0.871 344 D CB 0.280 41.101 40.800 0.036 0.000 1.190 344 D HN 0.598 nan 8.370 nan 0.000 0.459 345 M N 2.325 121.897 119.600 -0.048 0.000 2.576 345 M HA -0.258 4.223 4.480 0.002 0.000 0.200 345 M C 0.984 177.285 176.300 0.003 0.000 0.487 345 M CA 0.770 56.072 55.300 0.004 0.000 0.553 345 M CB -1.748 30.872 32.600 0.035 0.000 2.042 345 M HN 0.794 nan 8.290 nan 0.000 0.758 346 G N -1.039 107.656 108.800 -0.174 0.000 2.143 346 G HA2 -0.242 3.719 3.960 0.002 0.000 0.249 346 G HA3 -0.242 3.719 3.960 0.002 0.000 0.249 346 G C 0.030 174.926 174.900 -0.007 0.000 0.981 346 G CA 0.383 45.418 45.100 -0.108 0.000 0.665 346 G HN 0.520 nan 8.290 nan 0.000 0.528 347 T N 0.537 115.097 114.554 0.011 0.000 2.916 347 T HA 0.420 4.772 4.350 0.002 0.000 0.303 347 T C 1.725 176.503 174.700 0.129 0.000 1.025 347 T CA 0.533 62.655 62.100 0.036 0.000 1.142 347 T CB 1.204 70.059 68.868 -0.021 0.000 0.947 347 T HN 0.247 nan 8.240 nan 0.000 0.544 348 L N 1.968 123.244 121.223 0.089 0.000 2.575 348 L HA 0.430 4.771 4.340 0.002 0.000 0.228 348 L C 1.291 178.254 176.870 0.154 0.000 1.075 348 L CA 0.018 54.943 54.840 0.141 0.000 0.867 348 L CB 0.319 42.426 42.059 0.081 0.000 1.097 348 L HN 0.813 nan 8.230 nan 0.000 0.485 349 G N -0.604 108.219 108.800 0.039 0.000 2.488 349 G HA2 0.548 4.509 3.960 0.002 0.000 0.301 349 G HA3 0.548 4.509 3.960 0.002 0.000 0.301 349 G C -2.423 172.421 174.900 -0.094 0.000 1.339 349 G CA -0.325 44.767 45.100 -0.015 0.000 0.803 349 G HN -0.202 nan 8.290 nan 0.000 0.482 350 L N -0.887 120.261 121.223 -0.126 0.000 2.622 350 L HA 0.925 5.267 4.340 0.002 0.000 0.258 350 L C -0.719 176.032 176.870 -0.197 0.000 0.996 350 L CA 0.215 54.948 54.840 -0.178 0.000 0.858 350 L CB 1.962 43.834 42.059 -0.311 0.000 1.449 350 L HN 1.949 nan 8.230 nan 0.000 0.411 351 A N 1.335 124.005 122.820 -0.250 0.000 2.608 351 A HA 0.727 5.048 4.320 0.002 0.000 0.292 351 A C -2.180 175.212 177.584 -0.320 0.000 1.066 351 A CA -0.473 51.425 52.037 -0.232 0.000 0.676 351 A CB 0.857 19.899 19.000 0.069 0.000 1.277 351 A HN 0.484 nan 8.150 nan 0.000 0.413 352 Y N 0.577 120.859 120.300 -0.031 0.000 2.320 352 Y HA 0.611 5.162 4.550 0.002 0.000 0.324 352 Y C 1.153 177.044 175.900 -0.014 0.000 1.190 352 Y CA 0.433 58.499 58.100 -0.057 0.000 1.215 352 Y CB 1.431 39.857 38.460 -0.057 0.000 1.221 352 Y HN 1.872 nan 8.280 nan 0.000 0.486 353 G N -0.094 108.790 108.800 0.140 0.000 2.587 353 G HA2 0.380 4.341 3.960 0.002 0.000 0.686 353 G HA3 0.380 4.341 3.960 0.002 0.000 0.686 353 G C 0.198 175.155 174.900 0.095 0.000 1.236 353 G CA -0.263 44.895 45.100 0.095 0.000 0.820 353 G HN 1.501 nan 8.290 nan 0.000 0.645 354 G N -1.045 107.808 108.800 0.089 0.000 2.395 354 G HA2 0.132 4.094 3.960 0.002 0.000 0.300 354 G HA3 0.132 4.094 3.960 0.002 0.000 0.300 354 G C 0.552 175.491 174.900 0.066 0.000 0.998 354 G CA 1.587 46.755 45.100 0.113 0.000 1.046 354 G HN 2.052 nan 8.290 nan 0.000 0.513 355 S N 0.343 116.037 115.700 -0.010 0.000 2.509 355 S HA 0.777 5.249 4.470 0.002 0.000 0.297 355 S C -0.967 173.610 174.600 -0.037 0.000 1.118 355 S CA -0.777 57.384 58.200 -0.065 0.000 1.074 355 S CB 1.455 64.613 63.200 -0.071 0.000 1.038 355 S HN 0.457 nan 8.310 nan 0.000 0.498 362 G N -2.344 106.426 108.800 -0.051 0.000 2.343 362 G HA2 0.675 4.637 3.960 0.002 0.000 0.562 362 G HA3 0.675 4.637 3.960 0.002 0.000 0.562 362 G C 0.687 175.611 174.900 0.040 0.000 1.269 362 G CA 1.551 46.644 45.100 -0.012 0.000 1.011 362 G HN 3.160 nan 8.290 nan 0.000 0.498 363 G N -2.429 106.422 108.800 0.086 0.000 2.472 363 G HA2 0.426 4.387 3.960 0.002 0.000 0.205 363 G HA3 0.426 4.387 3.960 0.002 0.000 0.205 363 G C 0.678 175.581 174.900 0.004 0.000 1.270 363 G CA 1.015 46.151 45.100 0.060 0.000 0.974 363 G HN 2.506 nan 8.290 nan 0.000 0.542 364 V N -2.025 117.839 119.914 -0.083 0.000 2.752 364 V HA 0.330 4.451 4.120 0.002 0.000 0.306 364 V C 1.267 177.330 176.094 -0.052 0.000 1.099 364 V CA 0.027 62.255 62.300 -0.119 0.000 1.240 364 V CB -0.741 30.915 31.823 -0.279 0.000 0.887 364 V HN 2.510 nan 8.190 nan 0.000 0.499 365 c N 4.557 123.149 118.600 -0.013 0.000 0.326 365 c HA -0.060 4.512 4.570 0.002 0.000 0.051 365 c C -1.619 172.467 174.090 -0.007 0.000 0.198 365 c CA -0.494 55.828 56.329 -0.011 0.000 0.847 365 c CB -1.766 40.728 42.510 -0.026 0.000 3.166 365 c HN 1.135 nan 8.230 nan 0.000 1.095 366 P HA 0.216 nan 4.420 nan 0.000 0.262 366 P C -0.612 176.745 177.300 0.095 0.000 1.199 366 P CA 0.745 63.852 63.100 0.011 0.000 0.763 366 P CB 0.572 32.144 31.700 -0.213 0.000 0.790 367 K N 3.051 123.547 120.400 0.159 0.000 2.358 367 K HA 0.560 4.881 4.320 0.002 0.000 0.260 367 K C -0.362 176.346 176.600 0.181 0.000 0.956 367 K CA -0.798 55.568 56.287 0.132 0.000 0.834 367 K CB 1.189 33.715 32.500 0.043 0.000 1.102 367 K HN 0.454 nan 8.250 nan 0.000 0.431 368 A N 3.716 126.643 122.820 0.177 0.000 2.445 368 A HA 0.184 4.505 4.320 0.002 0.000 0.242 368 A C -1.299 176.283 177.584 -0.003 0.000 1.075 368 A CA 0.001 52.023 52.037 -0.025 0.000 0.777 368 A CB 0.030 19.031 19.000 0.002 0.000 1.013 368 A HN 0.787 nan 8.150 nan 0.000 0.493 369 Y N 1.583 121.748 120.300 -0.226 0.000 2.361 369 Y HA 0.437 4.989 4.550 0.002 0.000 0.328 369 Y C -1.204 174.619 175.900 -0.129 0.000 1.044 369 Y CA -0.902 57.106 58.100 -0.154 0.000 1.085 369 Y CB 1.168 39.508 38.460 -0.200 0.000 1.194 369 Y HN 0.705 nan 8.280 nan 0.000 0.438 370 Y N 5.370 125.231 120.300 -0.732 0.000 2.480 370 Y HA 0.297 4.849 4.550 0.003 0.000 0.341 370 Y C 0.181 175.619 175.900 -0.770 0.000 1.031 370 Y CA 0.240 57.995 58.100 -0.575 0.000 1.295 370 Y CB 0.755 38.997 38.460 -0.365 0.000 1.162 370 Y HN 0.608 nan 8.280 nan 0.000 0.523 371 S N 8.777 123.903 115.700 -0.957 0.000 2.405 371 S HA 0.231 4.702 4.470 0.002 0.000 0.291 371 S C -1.627 172.567 174.600 -0.677 0.000 1.137 371 S CA -1.496 56.363 58.200 -0.567 0.000 1.061 371 S CB 0.612 63.707 63.200 -0.175 0.000 1.001 371 S HN 0.652 nan 8.310 nan 0.000 0.507 372 P HA -0.096 nan 4.420 nan 0.000 0.216 372 P C 1.436 178.668 177.300 -0.112 0.000 1.150 372 P CA 0.639 63.646 63.100 -0.155 0.000 0.837 372 P CB 0.109 31.801 31.700 -0.013 0.000 0.786 373 V N 0.019 119.880 119.914 -0.089 0.000 2.270 373 V HA -0.126 3.995 4.120 0.002 0.000 0.245 373 V C 2.604 178.643 176.094 -0.092 0.000 1.043 373 V CA 2.541 64.801 62.300 -0.066 0.000 1.014 373 V CB -1.849 29.947 31.823 -0.045 0.000 0.645 373 V HN 0.154 nan 8.190 nan 0.000 0.447 374 G N -1.028 107.717 108.800 -0.092 0.000 2.443 374 G HA2 -0.187 3.775 3.960 0.002 0.000 0.219 374 G HA3 -0.187 3.775 3.960 0.002 0.000 0.219 374 G C 0.930 175.889 174.900 0.098 0.000 1.131 374 G CA 0.703 45.836 45.100 0.054 0.000 0.775 374 G HN 0.426 nan 8.290 nan 0.000 0.547 375 K N -0.834 119.481 120.400 -0.141 0.000 3.160 375 K HA -0.192 4.129 4.320 0.002 0.000 0.280 375 K C 0.280 176.856 176.600 -0.041 0.000 1.154 375 K CA 1.743 57.976 56.287 -0.089 0.000 0.822 375 K CB -2.008 30.529 32.500 0.062 0.000 1.239 375 K HN 0.829 nan 8.250 nan 0.000 0.489 376 K N -1.407 118.836 120.400 -0.262 0.000 2.615 376 K HA 0.386 4.707 4.320 0.002 0.000 0.291 376 K C -0.996 175.458 176.600 -0.243 0.000 1.017 376 K CA -1.032 55.194 56.287 -0.101 0.000 0.882 376 K CB 0.937 33.376 32.500 -0.101 0.000 1.522 376 K HN -0.177 nan 8.250 nan 0.000 0.412 377 N N 1.330 119.951 118.700 -0.131 0.000 2.520 377 N HA 0.311 5.053 4.740 0.002 0.000 0.273 377 N C -0.251 174.978 175.510 -0.468 0.000 1.155 377 N CA -0.210 52.677 53.050 -0.271 0.000 0.967 377 N CB 0.588 38.925 38.487 -0.250 0.000 1.092 377 N HN 0.602 nan 8.380 nan 0.000 0.457 378 I N -1.235 119.033 120.570 -0.504 0.000 2.910 378 I HA 0.573 4.745 4.170 0.002 0.000 0.310 378 I C -1.202 174.488 176.117 -0.711 0.000 1.043 378 I CA -0.945 60.066 61.300 -0.480 0.000 1.053 378 I CB 1.441 39.348 38.000 -0.154 0.000 1.242 378 I HN 0.220 nan 8.210 nan 0.000 0.452 379 Y N 2.760 123.022 120.300 -0.062 0.000 2.429 379 Y HA 0.531 5.082 4.550 0.003 0.000 0.342 379 Y C 0.358 176.217 175.900 -0.068 0.000 1.004 379 Y CA -0.825 57.241 58.100 -0.056 0.000 1.075 379 Y CB 1.909 40.334 38.460 -0.059 0.000 1.214 379 Y HN 0.407 nan 8.280 nan 0.000 0.455 380 L N 2.766 124.005 121.223 0.026 0.000 2.653 380 L HA 0.107 4.449 4.340 0.002 0.000 0.232 380 L C 0.420 177.369 176.870 0.131 0.000 1.169 380 L CA -0.051 54.739 54.840 -0.083 0.000 0.951 380 L CB -0.437 41.443 42.059 -0.298 0.000 1.181 380 L HN 0.630 nan 8.230 nan 0.000 0.460 381 N N 0.109 118.895 118.700 0.143 0.000 3.052 381 N HA 0.039 4.781 4.740 0.002 0.000 0.302 381 N C -0.228 175.373 175.510 0.152 0.000 1.332 381 N CA -0.120 53.005 53.050 0.124 0.000 1.129 381 N CB 0.193 38.720 38.487 0.067 0.000 1.436 381 N HN 0.204 nan 8.380 nan 0.000 0.536 382 S N -1.908 113.926 115.700 0.224 0.000 2.627 382 S HA 0.958 5.429 4.470 0.002 0.000 0.283 382 S C -0.158 174.484 174.600 0.069 0.000 1.127 382 S CA -0.600 57.711 58.200 0.185 0.000 0.863 382 S CB 2.284 65.607 63.200 0.205 0.000 1.121 382 S HN 0.485 nan 8.310 nan 0.000 0.479 383 G N -0.232 108.540 108.800 -0.047 0.000 2.559 383 G HA2 0.641 4.602 3.960 0.002 0.000 0.291 383 G HA3 0.641 4.602 3.960 0.002 0.000 0.291 383 G C -1.856 172.550 174.900 -0.823 0.000 1.424 383 G CA -0.439 44.502 45.100 -0.265 0.000 0.786 383 G HN 1.600 nan 8.290 nan 0.000 0.485 384 L N -2.547 118.207 121.223 -0.781 0.000 2.465 384 L HA 0.974 5.316 4.340 0.002 0.000 0.257 384 L C -0.637 175.986 176.870 -0.411 0.000 0.988 384 L CA -0.734 53.576 54.840 -0.882 0.000 0.827 384 L CB 1.961 43.664 42.059 -0.594 0.000 1.397 384 L HN 0.484 nan 8.230 nan 0.000 0.410 385 T N 0.933 115.283 114.554 -0.340 0.000 2.881 385 T HA 0.626 4.978 4.350 0.002 0.000 0.290 385 T C -0.844 173.895 174.700 0.065 0.000 1.000 385 T CA -0.502 61.573 62.100 -0.041 0.000 0.978 385 T CB 1.591 70.439 68.868 -0.033 0.000 0.997 385 T HN 0.818 nan 8.240 nan 0.000 0.443 386 S N 1.144 116.955 115.700 0.186 0.000 2.475 386 S HA 0.500 4.971 4.470 0.002 0.000 0.298 386 S C 1.075 175.775 174.600 0.167 0.000 1.119 386 S CA -0.546 57.743 58.200 0.149 0.000 1.085 386 S CB 0.874 64.061 63.200 -0.023 0.000 1.028 386 S HN 0.838 nan 8.310 nan 0.000 0.489 387 T N 1.028 115.713 114.554 0.218 0.000 3.145 387 T HA 0.341 4.693 4.350 0.002 0.000 0.255 387 T C 0.225 174.931 174.700 0.009 0.000 1.039 387 T CA -0.246 61.993 62.100 0.231 0.000 0.928 387 T CB -0.226 68.876 68.868 0.390 0.000 1.029 387 T HN 0.473 nan 8.240 nan 0.000 0.554 388 K N 1.301 121.499 120.400 -0.336 0.000 2.244 388 K HA 0.550 4.871 4.320 0.002 0.000 0.260 388 K C -1.541 174.854 176.600 -0.341 0.000 0.951 388 K CA -0.722 55.185 56.287 -0.633 0.000 0.826 388 K CB 0.951 32.606 32.500 -1.410 0.000 1.108 388 K HN 0.104 nan 8.250 nan 0.000 0.433 389 N N 2.544 121.119 118.700 -0.208 0.000 2.406 389 N HA 0.200 4.941 4.740 0.002 0.000 0.283 389 N C -1.738 173.758 175.510 -0.023 0.000 1.074 389 N CA -0.274 52.685 53.050 -0.151 0.000 0.916 389 N CB 0.509 38.985 38.487 -0.019 0.000 1.639 389 N HN 0.602 nan 8.380 nan 0.000 0.485 390 Y N 1.695 121.949 120.300 -0.076 0.000 3.078 390 Y HA -0.190 4.360 4.550 0.000 0.000 0.202 390 Y C 1.492 177.354 175.900 -0.062 0.000 1.322 390 Y CA 1.487 59.555 58.100 -0.054 0.000 1.118 390 Y CB -1.604 36.839 38.460 -0.029 0.000 1.343 390 Y HN 0.921 nan 8.280 nan 0.000 0.499 391 G N -0.350 108.441 108.800 -0.014 0.000 2.155 391 G HA2 -0.339 3.622 3.960 0.002 0.000 0.257 391 G HA3 -0.339 3.622 3.960 0.002 0.000 0.257 391 G C 0.190 175.078 174.900 -0.020 0.000 0.983 391 G CA 0.837 45.917 45.100 -0.033 0.000 0.676 391 G HN 0.900 nan 8.290 nan 0.000 0.528 392 K N -1.376 119.014 120.400 -0.016 0.000 2.533 392 K HA 0.711 5.033 4.320 0.002 0.000 0.272 392 K C -0.389 176.233 176.600 0.037 0.000 0.985 392 K CA -0.620 55.684 56.287 0.028 0.000 0.876 392 K CB 0.837 33.366 32.500 0.048 0.000 1.452 392 K HN -0.012 nan 8.250 nan 0.000 0.439 393 T N 2.604 117.237 114.554 0.131 0.000 2.888 393 T HA 0.190 4.541 4.350 0.002 0.000 0.301 393 T C 0.669 175.441 174.700 0.121 0.000 1.001 393 T CA -0.503 61.709 62.100 0.186 0.000 1.147 393 T CB -0.285 68.698 68.868 0.192 0.000 0.931 393 T HN 0.543 nan 8.240 nan 0.000 0.541 394 I N 1.416 122.061 120.570 0.124 0.000 2.882 394 I HA 0.367 4.538 4.170 0.002 0.000 0.286 394 I C 0.231 176.432 176.117 0.139 0.000 1.139 394 I CA -0.910 60.461 61.300 0.119 0.000 1.379 394 I CB 0.328 38.402 38.000 0.122 0.000 1.410 394 I HN 0.441 nan 8.210 nan 0.000 0.594 395 L N 3.418 124.708 121.223 0.112 0.000 2.467 395 L HA 0.044 4.386 4.340 0.002 0.000 0.270 395 L C 1.984 178.934 176.870 0.133 0.000 1.205 395 L CA 0.188 55.090 54.840 0.103 0.000 0.828 395 L CB 0.928 43.026 42.059 0.065 0.000 1.101 395 L HN 0.918 nan 8.230 nan 0.000 0.479 396 T N -1.362 113.266 114.554 0.122 0.000 2.788 396 T HA -0.204 4.147 4.350 0.002 0.000 0.268 396 T C 1.577 176.318 174.700 0.068 0.000 1.044 396 T CA 1.358 63.521 62.100 0.105 0.000 1.139 396 T CB -0.232 68.649 68.868 0.021 0.000 0.867 396 T HN 0.749 nan 8.240 nan 0.000 0.454 397 K N 1.403 121.832 120.400 0.047 0.000 2.147 397 K HA -0.104 4.217 4.320 0.002 0.000 0.205 397 K C 2.089 178.721 176.600 0.053 0.000 1.049 397 K CA 1.570 57.877 56.287 0.033 0.000 0.936 397 K CB -0.224 32.283 32.500 0.011 0.000 0.722 397 K HN 0.478 nan 8.250 nan 0.000 0.446 398 E N 0.968 121.212 120.200 0.074 0.000 2.046 398 E HA -0.085 4.267 4.350 0.002 0.000 0.190 398 E C 2.240 178.914 176.600 0.123 0.000 0.982 398 E CA 0.900 57.353 56.400 0.087 0.000 0.800 398 E CB -0.157 29.597 29.700 0.090 0.000 0.756 398 E HN 0.481 nan 8.360 nan 0.000 0.449 399 A N 1.875 124.799 122.820 0.172 0.000 1.908 399 A HA -0.261 4.060 4.320 0.002 0.000 0.218 399 A C 1.645 179.359 177.584 0.216 0.000 1.181 399 A CA 1.995 54.179 52.037 0.246 0.000 0.627 399 A CB -0.553 18.671 19.000 0.374 0.000 0.818 399 A HN 0.115 nan 8.150 nan 0.000 0.445 400 D N 0.135 120.623 120.400 0.147 0.000 2.123 400 D HA -0.150 4.491 4.640 0.002 0.000 0.196 400 D C 1.901 178.273 176.300 0.120 0.000 0.992 400 D CA 1.220 55.288 54.000 0.114 0.000 0.833 400 D CB -0.387 40.449 40.800 0.059 0.000 0.954 400 D HN 0.491 nan 8.370 nan 0.000 0.455 401 L N 0.179 121.462 121.223 0.100 0.000 2.093 401 L HA -0.119 4.223 4.340 0.002 0.000 0.208 401 L C 2.488 179.438 176.870 0.134 0.000 1.085 401 L CA 0.480 55.373 54.840 0.089 0.000 0.755 401 L CB -0.424 41.670 42.059 0.058 0.000 0.904 401 L HN -0.034 nan 8.230 nan 0.000 0.435 402 V N -0.312 119.688 119.914 0.143 0.000 2.233 402 V HA -0.305 3.816 4.120 0.002 0.000 0.247 402 V C 2.580 178.799 176.094 0.210 0.000 1.050 402 V CA 2.535 64.929 62.300 0.157 0.000 1.010 402 V CB -1.023 30.896 31.823 0.159 0.000 0.637 402 V HN 0.462 nan 8.190 nan 0.000 0.444 403 T N -0.320 114.351 114.554 0.195 0.000 2.720 403 T HA -0.207 4.145 4.350 0.002 0.000 0.268 403 T C 1.933 176.738 174.700 0.175 0.000 1.037 403 T CA 2.066 64.243 62.100 0.128 0.000 1.144 403 T CB -0.489 68.459 68.868 0.132 0.000 0.864 403 T HN 0.589 nan 8.240 nan 0.000 0.444 404 T N 0.642 115.330 114.554 0.223 0.000 2.684 404 T HA -0.167 4.184 4.350 0.002 0.000 0.267 404 T C 1.743 176.645 174.700 0.338 0.000 1.036 404 T CA 1.793 64.076 62.100 0.305 0.000 1.148 404 T CB -0.473 68.478 68.868 0.139 0.000 0.863 404 T HN 0.638 nan 8.240 nan 0.000 0.436 405 H N 1.114 120.281 119.070 0.161 0.000 2.321 405 H HA -0.076 4.481 4.556 0.002 0.000 0.300 405 H C 2.323 177.779 175.328 0.214 0.000 1.087 405 H CA 1.658 57.798 56.048 0.153 0.000 1.319 405 H CB 0.101 29.937 29.762 0.123 0.000 1.379 405 H HN 0.132 nan 8.280 nan 0.000 0.501 406 E N 0.720 121.184 120.200 0.440 0.000 2.051 406 E HA -0.142 4.209 4.350 0.002 0.000 0.192 406 E C 2.569 179.385 176.600 0.360 0.000 0.991 406 E CA 1.033 57.692 56.400 0.432 0.000 0.799 406 E CB -0.449 29.489 29.700 0.396 0.000 0.748 406 E HN 0.560 nan 8.360 nan 0.000 0.449 407 L N 0.298 121.708 121.223 0.312 0.000 2.191 407 L HA -0.080 4.262 4.340 0.002 0.000 0.212 407 L C 2.421 179.585 176.870 0.489 0.000 1.103 407 L CA 1.100 56.145 54.840 0.342 0.000 0.769 407 L CB -0.790 41.373 42.059 0.174 0.000 0.908 407 L HN 0.179 nan 8.230 nan 0.000 0.438 408 G N -0.953 108.130 108.800 0.471 0.000 2.421 408 G HA2 -0.257 3.705 3.960 0.002 0.000 0.216 408 G HA3 -0.257 3.705 3.960 0.002 0.000 0.216 408 G C 1.384 176.399 174.900 0.193 0.000 1.171 408 G CA 0.514 45.844 45.100 0.383 0.000 0.775 408 G HN 0.347 nan 8.290 nan 0.000 0.543 409 H N 0.757 119.924 119.070 0.161 0.000 2.319 409 H HA -0.062 4.496 4.556 0.003 0.000 0.299 409 H C 2.621 178.023 175.328 0.125 0.000 1.092 409 H CA 1.510 57.610 56.048 0.088 0.000 1.302 409 H CB -0.496 29.294 29.762 0.047 0.000 1.373 409 H HN 0.444 nan 8.280 nan 0.000 0.497 410 N N -0.046 118.842 118.700 0.312 0.000 2.149 410 N HA -0.149 4.593 4.740 0.002 0.000 0.188 410 N C 1.212 176.809 175.510 0.145 0.000 1.019 410 N CA 0.688 53.869 53.050 0.217 0.000 0.857 410 N CB -0.168 38.457 38.487 0.229 0.000 0.997 410 N HN 0.108 nan 8.380 nan 0.000 0.426 411 F N -0.297 119.692 119.950 0.065 0.000 2.802 411 F HA 0.156 4.684 4.527 0.002 0.000 0.300 411 F C 1.833 177.585 175.800 -0.079 0.000 1.168 411 F CA 0.594 58.584 58.000 -0.017 0.000 1.433 411 F CB 0.234 39.206 39.000 -0.046 0.000 1.115 411 F HN 0.106 nan 8.300 nan 0.000 0.582 412 G N -0.520 108.341 108.800 0.102 0.000 2.184 412 G HA2 -0.086 3.875 3.960 0.002 0.000 0.206 412 G HA3 -0.086 3.875 3.960 0.002 0.000 0.206 412 G C 0.325 175.250 174.900 0.043 0.000 0.995 412 G CA -0.291 44.832 45.100 0.039 0.000 0.651 412 G HN 0.555 nan 8.290 nan 0.000 0.511 413 A N 0.306 123.153 122.820 0.046 0.000 2.388 413 A HA 0.694 5.015 4.320 0.002 0.000 0.257 413 A C 0.437 178.043 177.584 0.036 0.000 1.095 413 A CA 0.270 52.323 52.037 0.027 0.000 0.791 413 A CB 0.438 19.450 19.000 0.021 0.000 1.029 413 A HN 0.472 nan 8.150 nan 0.000 0.489 414 E N 0.105 120.335 120.200 0.050 0.000 2.302 414 E HA 0.282 4.633 4.350 0.002 0.000 0.255 414 E C -0.690 175.961 176.600 0.086 0.000 1.099 414 E CA -0.668 55.767 56.400 0.059 0.000 0.929 414 E CB 0.572 30.301 29.700 0.048 0.000 1.203 414 E HN 0.828 nan 8.360 nan 0.000 0.459 415 H N 0.663 119.808 119.070 0.124 0.000 2.815 415 H HA 0.006 4.563 4.556 0.001 0.000 0.350 415 H C -0.521 174.859 175.328 0.086 0.000 1.080 415 H CA -0.519 55.587 56.048 0.096 0.000 1.433 415 H CB 0.516 30.338 29.762 0.099 0.000 1.432 415 H HN 0.230 nan 8.280 nan 0.000 0.592 416 D N 5.076 125.630 120.400 0.256 0.000 2.417 416 D HA 0.041 4.682 4.640 0.002 0.000 0.250 416 D C -2.041 174.384 176.300 0.208 0.000 1.166 416 D CA -0.952 53.191 54.000 0.239 0.000 0.881 416 D CB 0.986 41.989 40.800 0.339 0.000 1.164 416 D HN 0.393 nan 8.370 nan 0.000 0.467 417 P HA 0.209 nan 4.420 nan 0.000 0.286 417 P C 0.158 177.568 177.300 0.183 0.000 1.261 417 P CA -0.496 62.689 63.100 0.141 0.000 0.821 417 P CB 1.453 33.216 31.700 0.105 0.000 1.013 418 D N 2.305 122.814 120.400 0.183 0.000 2.182 418 D HA -0.102 4.539 4.640 0.002 0.000 0.201 418 D C 2.105 178.474 176.300 0.115 0.000 0.986 418 D CA 1.594 55.704 54.000 0.183 0.000 0.847 418 D CB -0.694 40.200 40.800 0.156 0.000 0.942 418 D HN 0.630 nan 8.370 nan 0.000 0.467 419 G N -0.207 108.648 108.800 0.093 0.000 2.586 419 G HA2 -0.068 3.894 3.960 0.002 0.000 0.215 419 G HA3 -0.068 3.894 3.960 0.002 0.000 0.215 419 G C 0.619 175.558 174.900 0.065 0.000 1.128 419 G CA 0.151 45.292 45.100 0.068 0.000 0.774 419 G HN 0.238 nan 8.290 nan 0.000 0.543 420 L N 0.574 121.845 121.223 0.080 0.000 2.417 420 L HA 0.408 4.749 4.340 0.002 0.000 0.259 420 L C 1.497 178.416 176.870 0.081 0.000 1.023 420 L CA -0.748 54.135 54.840 0.072 0.000 0.901 420 L CB 1.627 43.728 42.059 0.071 0.000 1.227 420 L HN 0.061 nan 8.230 nan 0.000 0.454 421 A N 1.631 124.489 122.820 0.063 0.000 1.948 421 A HA -0.219 4.102 4.320 0.002 0.000 0.220 421 A C 2.100 179.729 177.584 0.075 0.000 1.177 421 A CA 1.983 54.054 52.037 0.058 0.000 0.636 421 A CB -0.203 18.819 19.000 0.037 0.000 0.815 421 A HN 0.833 nan 8.150 nan 0.000 0.449 422 E N -0.756 119.487 120.200 0.071 0.000 2.118 422 E HA -0.215 4.137 4.350 0.002 0.000 0.195 422 E C 1.522 178.195 176.600 0.121 0.000 0.992 422 E CA 1.650 58.098 56.400 0.080 0.000 0.804 422 E CB -0.211 29.514 29.700 0.041 0.000 0.741 422 E HN 0.668 nan 8.360 nan 0.000 0.458 423 c N -0.343 118.324 118.600 0.112 0.000 2.780 423 c HA 0.454 5.025 4.570 0.002 0.000 0.267 423 c C 1.131 175.388 174.090 0.278 0.000 1.266 423 c CA 0.103 56.512 56.329 0.134 0.000 1.709 423 c CB 0.059 42.621 42.510 0.087 0.000 1.975 423 c HN 0.382 nan 8.230 nan 0.000 0.582 424 A N 1.147 124.090 122.820 0.206 0.000 3.317 424 A HA 0.567 4.889 4.320 0.002 0.000 0.307 424 A C -2.871 174.712 177.584 -0.000 0.000 1.003 424 A CA -0.682 51.427 52.037 0.121 0.000 0.882 424 A CB -0.066 19.050 19.000 0.192 0.000 1.136 424 A HN 0.213 nan 8.150 nan 0.000 0.488 425 P HA 0.140 nan 4.420 nan 0.000 0.270 425 P C -0.137 177.068 177.300 -0.158 0.000 1.223 425 P CA -0.225 62.833 63.100 -0.071 0.000 0.785 425 P CB 0.594 32.246 31.700 -0.080 0.000 0.923 426 N N 0.807 119.431 118.700 -0.127 0.000 2.444 426 N HA 0.078 4.819 4.740 0.002 0.000 0.255 426 N C 1.795 177.181 175.510 -0.206 0.000 1.255 426 N CA 0.154 53.114 53.050 -0.149 0.000 0.933 426 N CB -0.106 38.324 38.487 -0.095 0.000 1.143 426 N HN 0.505 nan 8.380 nan 0.000 0.453 427 E N 0.680 120.732 120.200 -0.246 0.000 2.130 427 E HA -0.244 4.107 4.350 0.002 0.000 0.196 427 E C 1.023 177.482 176.600 -0.234 0.000 0.998 427 E CA 2.086 58.273 56.400 -0.355 0.000 0.806 427 E CB -1.050 28.444 29.700 -0.343 0.000 0.738 427 E HN 0.849 nan 8.360 nan 0.000 0.459 428 D N -1.697 118.622 120.400 -0.135 0.000 2.363 428 D HA 0.205 4.846 4.640 0.002 0.000 0.220 428 D C 1.608 177.864 176.300 -0.074 0.000 0.994 428 D CA 1.085 55.037 54.000 -0.080 0.000 0.890 428 D CB 0.088 40.856 40.800 -0.053 0.000 0.906 428 D HN 0.512 nan 8.370 nan 0.000 0.530 429 Q N 0.178 119.919 119.800 -0.099 0.000 2.189 429 Q HA 0.630 4.971 4.340 0.002 0.000 0.221 429 Q C 1.518 177.450 176.000 -0.113 0.000 0.848 429 Q CA 0.194 55.948 55.803 -0.082 0.000 1.007 429 Q CB -0.311 28.388 28.738 -0.064 0.000 1.116 429 Q HN 0.549 nan 8.270 nan 0.000 0.481 430 G N -2.087 106.632 108.800 -0.135 0.000 2.213 430 G HA2 0.207 4.168 3.960 0.002 0.000 0.226 430 G HA3 0.207 4.168 3.960 0.002 0.000 0.226 430 G C 1.280 176.030 174.900 -0.250 0.000 0.992 430 G CA 0.618 45.623 45.100 -0.158 0.000 0.632 430 G HN 2.231 nan 8.290 nan 0.000 0.511 431 G N -0.054 108.552 108.800 -0.324 0.000 2.681 431 G HA2 0.129 4.090 3.960 0.002 0.000 0.220 431 G HA3 0.129 4.090 3.960 0.002 0.000 0.220 431 G C -0.126 174.520 174.900 -0.422 0.000 1.353 431 G CA 0.206 45.057 45.100 -0.415 0.000 0.872 431 G HN 0.945 nan 8.290 nan 0.000 0.557 432 K N -0.379 119.781 120.400 -0.401 0.000 2.168 432 K HA 0.489 4.811 4.320 0.002 0.000 0.258 432 K C 0.026 176.438 176.600 -0.313 0.000 1.010 432 K CA -0.165 55.898 56.287 -0.374 0.000 0.929 432 K CB 0.400 32.612 32.500 -0.478 0.000 0.998 432 K HN 0.440 nan 8.250 nan 0.000 0.479 433 Y N -0.473 119.806 120.300 -0.035 0.000 2.334 433 Y HA 0.007 4.558 4.550 0.002 0.000 0.325 433 Y C 1.820 177.732 175.900 0.021 0.000 1.308 433 Y CA -0.174 57.919 58.100 -0.013 0.000 1.389 433 Y CB 0.495 38.965 38.460 0.018 0.000 1.328 433 Y HN 0.309 nan 8.280 nan 0.000 0.532 434 V N 1.383 121.353 119.914 0.093 0.000 2.594 434 V HA -0.243 3.878 4.120 0.002 0.000 0.253 434 V C 1.551 177.773 176.094 0.215 0.000 1.069 434 V CA 1.746 64.061 62.300 0.025 0.000 1.082 434 V CB -0.354 31.311 31.823 -0.263 0.000 0.680 434 V HN 0.715 nan 8.190 nan 0.000 0.469 435 M N -1.039 118.682 119.600 0.202 0.000 2.618 435 M HA 0.108 4.589 4.480 0.002 0.000 0.240 435 M C 0.496 176.990 176.300 0.323 0.000 1.123 435 M CA -0.325 55.090 55.300 0.193 0.000 1.060 435 M CB -1.389 31.283 32.600 0.120 0.000 1.535 435 M HN 0.389 nan 8.290 nan 0.000 0.507 436 Y N 3.799 124.213 120.300 0.190 0.000 2.610 436 Y HA 0.053 4.605 4.550 0.003 0.000 0.332 436 Y C -1.215 174.680 175.900 -0.009 0.000 1.201 436 Y CA -1.274 56.884 58.100 0.097 0.000 1.465 436 Y CB 0.537 39.035 38.460 0.063 0.000 1.283 436 Y HN 0.072 nan 8.280 nan 0.000 0.563 437 P HA -0.091 nan 4.420 nan 0.000 0.226 437 P C -0.312 176.758 177.300 -0.382 0.000 1.153 437 P CA 1.280 63.924 63.100 -0.759 0.000 0.777 437 P CB 0.332 31.565 31.700 -0.779 0.000 0.794 438 I N 0.396 120.833 120.570 -0.221 0.000 2.336 438 I HA 0.331 4.502 4.170 0.002 0.000 0.292 438 I C 0.758 176.936 176.117 0.101 0.000 0.991 438 I CA -2.080 59.226 61.300 0.011 0.000 1.227 438 I CB 0.495 38.576 38.000 0.135 0.000 1.366 438 I HN -0.152 nan 8.210 nan 0.000 0.466 439 A N 6.853 129.692 122.820 0.032 0.000 2.546 439 A HA 0.353 4.674 4.320 0.002 0.000 0.243 439 A C 0.259 177.885 177.584 0.069 0.000 1.063 439 A CA -0.148 51.909 52.037 0.033 0.000 0.757 439 A CB -0.040 18.977 19.000 0.027 0.000 0.991 439 A HN 0.673 nan 8.150 nan 0.000 0.503 440 V N 1.268 121.221 119.914 0.065 0.000 2.483 440 V HA 0.721 4.843 4.120 0.002 0.000 0.295 440 V C 0.347 176.468 176.094 0.044 0.000 1.035 440 V CA -0.464 61.873 62.300 0.062 0.000 0.896 440 V CB 1.444 33.299 31.823 0.054 0.000 0.986 440 V HN 0.855 nan 8.190 nan 0.000 0.447 441 S N 3.249 118.970 115.700 0.035 0.000 2.452 441 S HA 0.497 4.968 4.470 0.002 0.000 0.284 441 S C 1.230 175.817 174.600 -0.022 0.000 1.171 441 S CA 0.111 58.315 58.200 0.007 0.000 1.064 441 S CB 0.615 63.809 63.200 -0.010 0.000 0.967 441 S HN 1.563 nan 8.310 nan 0.000 0.484 442 G N 3.740 112.528 108.800 -0.019 0.000 3.250 442 G HA2 -0.082 3.880 3.960 0.002 0.000 0.216 442 G HA3 -0.082 3.880 3.960 0.002 0.000 0.216 442 G C 0.883 175.739 174.900 -0.073 0.000 1.091 442 G CA 0.423 45.502 45.100 -0.035 0.000 1.654 442 G HN 0.912 nan 8.290 nan 0.000 0.551 443 D N -1.437 118.880 120.400 -0.138 0.000 2.388 443 D HA -0.042 4.599 4.640 0.002 0.000 0.208 443 D C 0.047 176.174 176.300 -0.289 0.000 1.035 443 D CA -0.061 53.804 54.000 -0.225 0.000 0.875 443 D CB 0.043 40.672 40.800 -0.285 0.000 0.984 443 D HN 0.291 nan 8.370 nan 0.000 0.508 444 H N 0.389 119.415 119.070 -0.072 0.000 2.511 444 H HA 0.286 4.843 4.556 0.002 0.000 0.346 444 H C 1.527 176.788 175.328 -0.112 0.000 1.128 444 H CA 0.568 56.559 56.048 -0.096 0.000 1.342 444 H CB 1.466 31.156 29.762 -0.120 0.000 1.470 444 H HN 0.270 nan 8.280 nan 0.000 0.546 445 E N 2.491 122.701 120.200 0.018 0.000 2.171 445 E HA -0.214 4.137 4.350 0.002 0.000 0.197 445 E C 1.199 177.736 176.600 -0.105 0.000 0.997 445 E CA 1.686 58.058 56.400 -0.047 0.000 0.810 445 E CB -0.324 29.348 29.700 -0.047 0.000 0.738 445 E HN 0.544 nan 8.360 nan 0.000 0.467 446 N N -0.080 118.498 118.700 -0.203 0.000 2.373 446 N HA 0.014 4.756 4.740 0.002 0.000 0.181 446 N C 1.384 176.734 175.510 -0.268 0.000 1.082 446 N CA 0.628 53.443 53.050 -0.392 0.000 0.885 446 N CB -0.078 37.834 38.487 -0.958 0.000 0.977 446 N HN 0.607 nan 8.380 nan 0.000 0.462 447 N N 1.102 119.714 118.700 -0.147 0.000 2.137 447 N HA -0.116 4.625 4.740 0.002 0.000 0.190 447 N C 0.619 176.085 175.510 -0.072 0.000 1.017 447 N CA 0.924 53.927 53.050 -0.079 0.000 0.859 447 N CB 0.043 38.515 38.487 -0.024 0.000 1.002 447 N HN 0.213 nan 8.380 nan 0.000 0.428 448 K N 0.041 120.393 120.400 -0.080 0.000 2.500 448 K HA 0.248 4.570 4.320 0.002 0.000 0.206 448 K C -0.190 176.325 176.600 -0.141 0.000 1.034 448 K CA 0.113 56.342 56.287 -0.097 0.000 1.179 448 K CB 0.425 32.888 32.500 -0.062 0.000 0.884 448 K HN 0.167 nan 8.250 nan 0.000 0.493 449 M N 0.044 119.578 119.600 -0.110 0.000 2.644 449 M HA 0.374 4.855 4.480 0.002 0.000 0.304 449 M C -0.807 175.447 176.300 -0.077 0.000 1.215 449 M CA -0.958 54.305 55.300 -0.061 0.000 0.871 449 M CB 1.546 34.227 32.600 0.135 0.000 1.740 449 M HN -0.189 nan 8.290 nan 0.000 0.464 450 F N 0.766 120.719 119.950 0.006 0.000 2.396 450 F HA 0.314 4.842 4.527 0.002 0.000 0.343 450 F C 1.095 176.715 175.800 -0.300 0.000 1.104 450 F CA -0.248 57.717 58.000 -0.059 0.000 1.161 450 F CB 1.204 40.155 39.000 -0.082 0.000 1.146 450 F HN 0.560 nan 8.300 nan 0.000 0.522 451 S N 2.302 117.813 115.700 -0.315 0.000 2.617 451 S HA 0.058 4.529 4.470 0.002 0.000 0.259 451 S C 0.941 175.342 174.600 -0.331 0.000 1.301 451 S CA -0.697 56.979 58.200 -0.873 0.000 0.984 451 S CB 0.775 63.691 63.200 -0.474 0.000 0.954 451 S HN 0.646 nan 8.310 nan 0.000 0.572 452 Q N -0.133 119.490 119.800 -0.294 0.000 2.224 452 Q HA -0.056 4.285 4.340 0.002 0.000 0.203 452 Q C 2.419 178.399 176.000 -0.033 0.000 0.970 452 Q CA 1.155 56.889 55.803 -0.115 0.000 0.865 452 Q CB -1.081 27.605 28.738 -0.087 0.000 0.922 452 Q HN 0.818 nan 8.270 nan 0.000 0.445 453 c N 0.082 118.666 118.600 -0.026 0.000 2.453 453 c HA -0.064 4.507 4.570 0.002 0.000 0.277 453 c C 2.988 177.113 174.090 0.059 0.000 1.262 453 c CA 0.865 57.212 56.329 0.029 0.000 1.718 453 c CB -0.881 41.658 42.510 0.049 0.000 2.031 453 c HN 0.473 nan 8.230 nan 0.000 0.480 454 S N 0.444 116.193 115.700 0.081 0.000 2.368 454 S HA -0.168 4.304 4.470 0.002 0.000 0.225 454 S C 1.873 176.549 174.600 0.128 0.000 1.030 454 S CA 1.336 59.612 58.200 0.127 0.000 0.999 454 S CB -0.245 63.131 63.200 0.293 0.000 0.844 454 S HN 0.624 nan 8.310 nan 0.000 0.459 455 K N 0.954 121.454 120.400 0.168 0.000 2.032 455 K HA -0.163 4.158 4.320 0.002 0.000 0.209 455 K C 2.954 179.700 176.600 0.243 0.000 1.048 455 K CA 1.571 58.035 56.287 0.294 0.000 0.927 455 K CB -0.558 32.027 32.500 0.141 0.000 0.712 455 K HN 0.477 nan 8.250 nan 0.000 0.441 456 Q N 1.008 120.890 119.800 0.137 0.000 2.061 456 Q HA -0.180 4.162 4.340 0.002 0.000 0.204 456 Q C 2.169 178.237 176.000 0.114 0.000 0.984 456 Q CA 2.319 58.202 55.803 0.133 0.000 0.846 456 Q CB -1.032 27.752 28.738 0.077 0.000 0.902 456 Q HN 0.351 nan 8.270 nan 0.000 0.421 457 S N 0.417 116.158 115.700 0.068 0.000 2.356 457 S HA -0.054 4.417 4.470 0.002 0.000 0.223 457 S C 2.078 176.668 174.600 -0.018 0.000 1.032 457 S CA 1.374 59.588 58.200 0.022 0.000 1.005 457 S CB -0.322 62.891 63.200 0.022 0.000 0.867 457 S HN 0.623 nan 8.310 nan 0.000 0.449 458 I N 0.196 120.740 120.570 -0.043 0.000 2.394 458 I HA -0.160 4.011 4.170 0.002 0.000 0.251 458 I C 2.293 178.289 176.117 -0.202 0.000 1.136 458 I CA 1.086 62.262 61.300 -0.206 0.000 1.425 458 I CB -0.359 37.318 38.000 -0.539 0.000 1.079 458 I HN 0.258 nan 8.210 nan 0.000 0.425 459 Y N 2.516 122.732 120.300 -0.140 0.000 2.128 459 Y HA -0.356 4.195 4.550 0.002 0.000 0.284 459 Y C 2.682 178.475 175.900 -0.179 0.000 1.154 459 Y CA 2.398 60.441 58.100 -0.095 0.000 1.149 459 Y CB -0.875 37.592 38.460 0.011 0.000 0.976 459 Y HN 0.078 nan 8.280 nan 0.000 0.505 460 K N -0.333 119.921 120.400 -0.244 0.000 2.032 460 K HA -0.160 4.161 4.320 0.002 0.000 0.209 460 K C 2.070 178.504 176.600 -0.276 0.000 1.048 460 K CA 2.269 58.368 56.287 -0.312 0.000 0.927 460 K CB -1.785 30.613 32.500 -0.170 0.000 0.712 460 K HN 0.544 nan 8.250 nan 0.000 0.441 461 T N 1.022 115.448 114.554 -0.213 0.000 2.652 461 T HA -0.070 4.281 4.350 0.002 0.000 0.267 461 T C 2.064 176.585 174.700 -0.299 0.000 1.039 461 T CA 1.506 63.475 62.100 -0.219 0.000 1.153 461 T CB -0.335 68.431 68.868 -0.171 0.000 0.863 461 T HN 0.425 nan 8.240 nan 0.000 0.428 462 I N 0.991 121.367 120.570 -0.324 0.000 2.163 462 I HA -0.209 3.963 4.170 0.002 0.000 0.243 462 I C 2.732 178.631 176.117 -0.364 0.000 1.085 462 I CA 1.488 62.540 61.300 -0.413 0.000 1.347 462 I CB -0.451 37.283 38.000 -0.444 0.000 1.044 462 I HN 0.354 nan 8.210 nan 0.000 0.408 463 E N 0.145 120.154 120.200 -0.319 0.000 2.070 463 E HA -0.272 4.080 4.350 0.002 0.000 0.197 463 E C 2.279 178.731 176.600 -0.247 0.000 1.004 463 E CA 1.897 58.118 56.400 -0.299 0.000 0.805 463 E CB -0.176 29.220 29.700 -0.505 0.000 0.744 463 E HN 0.398 nan 8.360 nan 0.000 0.451 464 S N -0.095 115.447 115.700 -0.263 0.000 2.414 464 S HA -0.063 4.408 4.470 0.002 0.000 0.227 464 S C 1.694 176.154 174.600 -0.233 0.000 1.022 464 S CA 0.815 58.887 58.200 -0.214 0.000 0.958 464 S CB 0.191 63.277 63.200 -0.189 0.000 0.797 464 S HN 0.028 nan 8.310 nan 0.000 0.493 465 K N 0.661 120.861 120.400 -0.334 0.000 2.348 465 K HA 0.382 4.703 4.320 0.002 0.000 0.194 465 K C 2.245 178.474 176.600 -0.618 0.000 1.052 465 K CA 0.779 56.824 56.287 -0.403 0.000 1.004 465 K CB -0.451 31.819 32.500 -0.384 0.000 0.873 465 K HN 0.376 nan 8.250 nan 0.000 0.523 466 A N 1.893 124.215 122.820 -0.829 0.000 1.908 466 A HA -0.189 4.133 4.320 0.002 0.000 0.218 466 A C 2.094 179.506 177.584 -0.286 0.000 1.181 466 A CA 1.328 52.820 52.037 -0.908 0.000 0.627 466 A CB -0.262 18.449 19.000 -0.482 0.000 0.818 466 A HN 0.172 nan 8.150 nan 0.000 0.445 467 Q N -0.581 119.114 119.800 -0.174 0.000 2.167 467 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 467 Q C 1.927 177.890 176.000 -0.062 0.000 0.970 467 Q CA 1.577 57.338 55.803 -0.070 0.000 0.855 467 Q CB -0.305 28.401 28.738 -0.053 0.000 0.911 467 Q HN 0.901 nan 8.270 nan 0.000 0.438 468 E N -0.357 119.781 120.200 -0.103 0.000 2.028 468 E HA -0.143 4.208 4.350 0.002 0.000 0.191 468 E C 1.510 178.097 176.600 -0.021 0.000 0.988 468 E CA 1.678 58.037 56.400 -0.067 0.000 0.799 468 E CB 0.239 29.885 29.700 -0.090 0.000 0.755 468 E HN 0.474 nan 8.360 nan 0.000 0.447 469 c N -1.015 117.594 118.600 0.016 0.000 3.911 469 c HA 0.468 5.039 4.570 0.002 0.000 0.318 469 c C 0.122 174.368 174.090 0.260 0.000 1.643 469 c CA -1.020 55.371 56.329 0.103 0.000 1.845 469 c CB -0.914 41.640 42.510 0.074 0.000 2.981 469 c HN 0.012 nan 8.230 nan 0.000 0.656 470 F N 3.134 123.079 119.950 -0.008 0.000 2.450 470 F HA 0.558 5.087 4.527 0.002 0.000 0.339 470 F C 0.793 176.609 175.800 0.027 0.000 1.146 470 F CA 0.126 58.142 58.000 0.026 0.000 1.267 470 F CB 0.380 39.432 39.000 0.087 0.000 1.178 470 F HN 0.358 nan 8.300 nan 0.000 0.585 471 Q N -0.107 119.806 119.800 0.189 0.000 2.552 471 Q HA 0.297 4.639 4.340 0.002 0.000 0.289 471 Q C -0.870 175.173 176.000 0.073 0.000 1.097 471 Q CA -1.132 54.729 55.803 0.097 0.000 0.812 471 Q CB 2.344 31.111 28.738 0.048 0.000 1.460 471 Q HN 0.578 nan 8.270 nan 0.000 0.452 472 E N 1.236 121.461 120.200 0.043 0.000 2.373 472 E HA 0.027 4.378 4.350 0.002 0.000 0.267 472 E C -0.569 176.035 176.600 0.007 0.000 1.032 472 E CA -0.170 56.243 56.400 0.021 0.000 0.889 472 E CB 0.785 30.494 29.700 0.015 0.000 0.984 472 E HN 0.293 nan 8.360 nan 0.000 0.425 473 R N 2.570 123.066 120.500 -0.006 0.000 2.522 473 R HA 0.049 4.390 4.340 0.002 0.000 0.284 473 R C -0.469 175.827 176.300 -0.007 0.000 1.032 473 R CA -0.026 56.067 56.100 -0.011 0.000 1.049 473 R CB 0.579 30.868 30.300 -0.020 0.000 0.956 473 R HN 0.432 nan 8.270 nan 0.000 0.422 474 S N 0.000 115.697 115.700 -0.005 0.000 2.498 474 S HA 0.000 4.471 4.470 0.002 0.000 0.327 474 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 474 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517