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 3l0t_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 XXSHGGVcPK 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 0.083 0.000 1.155 218 P CA 0.000 63.208 63.100 0.180 0.000 0.800 218 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 219 D N 3.444 123.903 120.400 0.099 0.000 2.347 219 D HA 0.212 4.852 4.640 -0.000 0.000 0.235 219 D C -1.319 174.983 176.300 0.003 0.000 1.149 219 D CA -2.161 51.878 54.000 0.066 0.000 0.850 219 D CB 1.384 42.246 40.800 0.104 0.000 1.061 219 D HN 0.051 nan 8.370 nan 0.000 0.487 220 P HA -0.083 nan 4.420 nan 0.000 0.230 220 P C 1.147 178.448 177.300 0.002 0.000 1.158 220 P CA 0.528 63.609 63.100 -0.032 0.000 0.769 220 P CB 0.247 31.933 31.700 -0.024 0.000 0.807 221 M N -0.758 118.859 119.600 0.028 0.000 2.541 221 M HA 0.071 4.551 4.480 -0.000 0.000 0.252 221 M C 0.700 177.043 176.300 0.073 0.000 1.125 221 M CA 0.964 56.288 55.300 0.041 0.000 1.091 221 M CB -0.236 32.387 32.600 0.038 0.000 1.420 221 M HN -0.063 nan 8.290 nan 0.000 0.486 222 K N 1.454 121.917 120.400 0.106 0.000 3.207 222 K HA 0.193 4.512 4.320 -0.000 0.000 0.166 222 K C 0.029 176.826 176.600 0.328 0.000 1.079 222 K CA -0.019 56.387 56.287 0.198 0.000 0.818 222 K CB 0.244 32.839 32.500 0.158 0.000 0.967 222 K HN 0.100 nan 8.250 nan 0.000 0.594 223 N N -0.793 118.054 118.700 0.244 0.000 2.159 223 N HA 0.013 4.753 4.740 -0.000 0.000 0.217 223 N C -0.508 175.150 175.510 0.247 0.000 1.223 223 N CA -0.179 53.005 53.050 0.224 0.000 0.896 223 N CB 0.841 39.182 38.487 -0.243 0.000 1.064 223 N HN -0.126 nan 8.380 nan 0.000 0.518 224 T N 0.562 115.172 114.554 0.094 0.000 2.841 224 T HA 0.298 4.647 4.350 -0.000 0.000 0.285 224 T C -1.002 173.447 174.700 -0.419 0.000 0.991 224 T CA -0.612 61.410 62.100 -0.129 0.000 0.966 224 T CB 1.693 70.534 68.868 -0.045 0.000 0.962 224 T HN 0.248 nan 8.240 nan 0.000 0.438 225 c N 5.853 124.064 118.600 -0.648 0.000 2.256 225 c HA 0.415 4.985 4.570 -0.000 0.000 0.333 225 c C 0.255 174.209 174.090 -0.227 0.000 1.183 225 c CA -0.942 55.004 56.329 -0.638 0.000 1.692 225 c CB -1.336 40.758 42.510 -0.692 0.000 2.274 225 c HN 0.629 nan 8.230 nan 0.000 0.509 226 K N 6.013 126.337 120.400 -0.127 0.000 2.298 226 K HA 0.446 4.766 4.320 -0.000 0.000 0.280 226 K C -0.359 176.228 176.600 -0.021 0.000 1.032 226 K CA 0.141 56.397 56.287 -0.051 0.000 0.958 226 K CB 0.817 33.303 32.500 -0.023 0.000 0.978 226 K HN 0.717 nan 8.250 nan 0.000 0.472 227 L N 2.695 123.922 121.223 0.008 0.000 2.334 227 L HA 0.444 4.784 4.340 -0.000 0.000 0.273 227 L C -0.222 176.690 176.870 0.070 0.000 1.013 227 L CA -1.408 53.462 54.840 0.050 0.000 0.816 227 L CB 1.113 43.217 42.059 0.075 0.000 1.278 227 L HN 0.291 nan 8.230 nan 0.000 0.431 228 L N 3.333 124.614 121.223 0.096 0.000 2.255 228 L HA 0.503 4.843 4.340 -0.000 0.000 0.289 228 L C -0.632 176.347 176.870 0.182 0.000 1.046 228 L CA -0.048 54.860 54.840 0.112 0.000 0.816 228 L CB 1.348 43.462 42.059 0.092 0.000 1.197 228 L HN 0.297 nan 8.230 nan 0.000 0.427 229 V N 6.072 126.093 119.914 0.179 0.000 2.427 229 V HA 0.536 4.656 4.120 -0.000 0.000 0.286 229 V C -0.311 175.914 176.094 0.218 0.000 1.034 229 V CA -0.546 61.901 62.300 0.245 0.000 0.893 229 V CB 1.825 33.761 31.823 0.189 0.000 0.982 229 V HN 0.553 nan 8.190 nan 0.000 0.452 230 V N 4.055 124.120 119.914 0.252 0.000 2.487 230 V HA 0.752 4.871 4.120 -0.000 0.000 0.298 230 V C 0.207 176.392 176.094 0.152 0.000 1.028 230 V CA -0.671 61.761 62.300 0.220 0.000 0.860 230 V CB 1.697 33.716 31.823 0.327 0.000 0.991 230 V HN 0.943 nan 8.190 nan 0.000 0.427 231 A N 3.687 126.584 122.820 0.129 0.000 2.271 231 A HA 0.714 5.034 4.320 -0.000 0.000 0.317 231 A C -0.072 177.647 177.584 0.226 0.000 1.245 231 A CA -0.626 51.467 52.037 0.094 0.000 0.857 231 A CB 0.420 19.497 19.000 0.128 0.000 1.175 231 A HN 0.924 nan 8.150 nan 0.000 0.512 232 D N 1.497 122.047 120.400 0.250 0.000 2.414 232 D HA -0.027 4.613 4.640 -0.000 0.000 0.251 232 D C 1.374 177.819 176.300 0.243 0.000 1.252 232 D CA 0.178 54.330 54.000 0.252 0.000 0.999 232 D CB 0.033 40.968 40.800 0.225 0.000 1.093 232 D HN 0.695 nan 8.370 nan 0.000 0.515 233 H N -0.109 119.079 119.070 0.196 0.000 2.421 233 H HA -0.066 4.489 4.556 -0.001 0.000 0.298 233 H C 1.476 176.941 175.328 0.228 0.000 1.087 233 H CA 1.173 57.330 56.048 0.183 0.000 1.330 233 H CB -0.094 29.732 29.762 0.107 0.000 1.388 233 H HN 0.358 nan 8.280 nan 0.000 0.526 234 R N -0.217 120.089 120.500 -0.323 0.000 2.066 234 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 234 R C 2.426 178.843 176.300 0.196 0.000 1.131 234 R CA 1.461 57.564 56.100 0.005 0.000 0.955 234 R CB -0.567 29.753 30.300 0.034 0.000 0.851 234 R HN 0.240 nan 8.270 nan 0.000 0.432 235 F N 0.610 120.624 119.950 0.108 0.000 2.126 235 F HA -0.292 4.234 4.527 -0.001 0.000 0.299 235 F C 2.288 178.109 175.800 0.035 0.000 1.096 235 F CA 1.515 59.570 58.000 0.092 0.000 1.255 235 F CB -0.337 38.744 39.000 0.135 0.000 0.997 235 F HN -0.008 nan 8.300 nan 0.000 0.479 236 Y N 0.969 121.357 120.300 0.146 0.000 2.181 236 Y HA -0.236 4.314 4.550 -0.001 0.000 0.288 236 Y C 2.774 178.597 175.900 -0.128 0.000 1.146 236 Y CA 2.286 60.416 58.100 0.050 0.000 1.164 236 Y CB -0.601 37.919 38.460 0.100 0.000 0.982 236 Y HN 0.054 nan 8.280 nan 0.000 0.515 237 R N -1.364 119.049 120.500 -0.146 0.000 2.057 237 R HA -0.170 4.170 4.340 -0.000 0.000 0.229 237 R C 1.727 177.673 176.300 -0.589 0.000 1.136 237 R CA 1.978 57.822 56.100 -0.427 0.000 0.952 237 R CB -0.618 29.382 30.300 -0.501 0.000 0.848 237 R HN 0.404 nan 8.270 nan 0.000 0.430 238 Y N -0.984 119.056 120.300 -0.433 0.000 2.490 238 Y HA 0.111 4.662 4.550 0.000 0.000 0.285 238 Y C 1.968 177.355 175.900 -0.855 0.000 1.117 238 Y CA 0.460 58.135 58.100 -0.708 0.000 1.262 238 Y CB 0.387 38.187 38.460 -1.100 0.000 1.043 238 Y HN 0.054 nan 8.280 nan 0.000 0.553 239 M N -2.086 117.050 119.600 -0.772 0.000 2.638 239 M HA 0.306 4.785 4.480 -0.000 0.000 0.256 239 M C 1.932 177.852 176.300 -0.633 0.000 1.282 239 M CA 0.810 55.573 55.300 -0.896 0.000 1.155 239 M CB -0.681 30.867 32.600 -1.754 0.000 1.345 239 M HN 0.201 nan 8.290 nan 0.000 0.523 240 G N -0.072 108.399 108.800 -0.548 0.000 3.088 240 G HA2 0.224 4.184 3.960 -0.000 0.000 0.217 240 G HA3 0.224 4.184 3.960 -0.000 0.000 0.217 240 G C 0.948 175.608 174.900 -0.400 0.000 1.159 240 G CA 0.578 45.458 45.100 -0.366 0.000 0.760 240 G HN 0.580 nan 8.290 nan 0.000 0.550 241 R N -0.113 120.149 120.500 -0.397 0.000 3.502 241 R HA -0.037 4.303 4.340 -0.000 0.000 0.266 241 R C 1.803 177.873 176.300 -0.384 0.000 1.077 241 R CA 1.675 57.578 56.100 -0.328 0.000 0.718 241 R CB -2.682 27.490 30.300 -0.214 0.000 1.120 241 R HN 2.194 nan 8.270 nan 0.000 0.457 242 G N -1.749 106.678 108.800 -0.623 0.000 2.225 242 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.267 242 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.267 242 G C -0.103 174.390 174.900 -0.678 0.000 1.024 242 G CA 0.736 45.373 45.100 -0.772 0.000 0.784 242 G HN 1.246 nan 8.290 nan 0.000 0.507 243 E N -1.086 118.721 120.200 -0.654 0.000 2.234 243 E HA 0.388 4.738 4.350 -0.000 0.000 0.266 243 E C 0.786 177.368 176.600 -0.030 0.000 0.877 243 E CA -0.658 55.619 56.400 -0.206 0.000 0.758 243 E CB 1.792 31.421 29.700 -0.118 0.000 1.170 243 E HN 0.219 nan 8.360 nan 0.000 0.415 244 E N 1.651 121.988 120.200 0.228 0.000 2.077 244 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 244 E C 1.629 178.318 176.600 0.148 0.000 0.989 244 E CA 1.815 58.381 56.400 0.277 0.000 0.800 244 E CB 0.204 30.032 29.700 0.213 0.000 0.746 244 E HN 0.552 nan 8.360 nan 0.000 0.452 245 S N -0.250 115.502 115.700 0.087 0.000 2.356 245 S HA -0.154 4.315 4.470 -0.000 0.000 0.223 245 S C 2.131 176.768 174.600 0.061 0.000 1.032 245 S CA 1.677 59.914 58.200 0.063 0.000 1.005 245 S CB -0.815 62.409 63.200 0.039 0.000 0.867 245 S HN 0.182 nan 8.310 nan 0.000 0.449 246 T N 2.201 116.774 114.554 0.033 0.000 2.746 246 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 246 T C 2.025 176.774 174.700 0.081 0.000 1.039 246 T CA 1.901 64.016 62.100 0.024 0.000 1.142 246 T CB -1.033 67.807 68.868 -0.047 0.000 0.866 246 T HN 0.568 nan 8.240 nan 0.000 0.444 247 T N 2.290 116.902 114.554 0.098 0.000 2.622 247 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 247 T C 2.548 177.405 174.700 0.260 0.000 1.047 247 T CA 2.092 64.332 62.100 0.233 0.000 1.159 247 T CB -0.883 68.178 68.868 0.322 0.000 0.863 247 T HN 0.703 nan 8.240 nan 0.000 0.422 248 T N 1.278 115.938 114.554 0.177 0.000 2.788 248 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 248 T C 1.889 176.649 174.700 0.100 0.000 1.044 248 T CA 1.436 63.608 62.100 0.120 0.000 1.139 248 T CB -0.611 68.312 68.868 0.091 0.000 0.867 248 T HN 0.396 nan 8.240 nan 0.000 0.454 249 N N 0.179 118.940 118.700 0.103 0.000 2.120 249 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 249 N C 1.890 177.450 175.510 0.084 0.000 1.024 249 N CA 1.423 54.517 53.050 0.072 0.000 0.852 249 N CB -0.410 38.112 38.487 0.059 0.000 1.003 249 N HN 0.549 nan 8.380 nan 0.000 0.424 250 Y N 1.741 122.062 120.300 0.035 0.000 2.128 250 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 250 Y C 2.378 178.274 175.900 -0.006 0.000 1.154 250 Y CA 1.628 59.756 58.100 0.047 0.000 1.149 250 Y CB -0.477 38.055 38.460 0.119 0.000 0.976 250 Y HN 0.042 nan 8.280 nan 0.000 0.505 251 L N -0.638 120.695 121.223 0.184 0.000 2.056 251 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 251 L C 2.452 179.251 176.870 -0.119 0.000 1.078 251 L CA 1.442 56.227 54.840 -0.091 0.000 0.749 251 L CB -0.592 41.337 42.059 -0.216 0.000 0.901 251 L HN 0.254 nan 8.230 nan 0.000 0.433 252 I N -0.248 120.292 120.570 -0.050 0.000 2.163 252 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 252 I C 2.553 178.633 176.117 -0.061 0.000 1.085 252 I CA 1.466 62.742 61.300 -0.040 0.000 1.347 252 I CB -0.278 37.716 38.000 -0.011 0.000 1.044 252 I HN 0.291 nan 8.210 nan 0.000 0.408 253 E N 0.484 120.631 120.200 -0.088 0.000 2.106 253 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 253 E C 2.247 178.769 176.600 -0.131 0.000 0.984 253 E CA 1.064 57.400 56.400 -0.106 0.000 0.806 253 E CB -0.163 29.461 29.700 -0.127 0.000 0.750 253 E HN 0.475 nan 8.360 nan 0.000 0.458 254 L N 1.172 122.275 121.223 -0.201 0.000 1.994 254 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 254 L C 2.258 179.098 176.870 -0.051 0.000 1.071 254 L CA 1.115 55.862 54.840 -0.155 0.000 0.745 254 L CB -0.108 41.838 42.059 -0.189 0.000 0.892 254 L HN 0.078 nan 8.230 nan 0.000 0.431 255 I N 0.249 120.789 120.570 -0.051 0.000 2.286 255 I HA -0.293 3.876 4.170 -0.000 0.000 0.248 255 I C 2.221 178.337 176.117 -0.001 0.000 1.115 255 I CA 1.762 63.057 61.300 -0.008 0.000 1.392 255 I CB -1.440 36.554 38.000 -0.011 0.000 1.065 255 I HN 0.460 nan 8.210 nan 0.000 0.418 256 D N 0.914 121.305 120.400 -0.016 0.000 2.117 256 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 256 D C 2.361 178.668 176.300 0.012 0.000 0.987 256 D CA 1.388 55.386 54.000 -0.003 0.000 0.829 256 D CB 0.089 40.880 40.800 -0.014 0.000 0.961 256 D HN 0.189 nan 8.370 nan 0.000 0.460 257 R N -0.323 120.178 120.500 0.002 0.000 2.092 257 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 257 R C 2.432 178.766 176.300 0.058 0.000 1.119 257 R CA 1.009 57.118 56.100 0.016 0.000 0.970 257 R CB -0.303 29.993 30.300 -0.006 0.000 0.864 257 R HN 0.167 nan 8.270 nan 0.000 0.440 258 V N 1.464 121.426 119.914 0.080 0.000 2.343 258 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 258 V C 1.905 178.142 176.094 0.239 0.000 1.051 258 V CA 2.141 64.540 62.300 0.165 0.000 1.036 258 V CB -0.532 31.382 31.823 0.152 0.000 0.654 258 V HN 0.312 nan 8.190 nan 0.000 0.451 259 D N 0.247 120.727 120.400 0.133 0.000 2.123 259 D HA -0.220 4.419 4.640 -0.000 0.000 0.196 259 D C 1.746 178.141 176.300 0.159 0.000 0.992 259 D CA 1.494 55.574 54.000 0.134 0.000 0.833 259 D CB -0.166 40.667 40.800 0.055 0.000 0.954 259 D HN 0.411 nan 8.370 nan 0.000 0.455 260 D N -0.368 120.093 120.400 0.103 0.000 2.149 260 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 260 D C 2.207 178.552 176.300 0.075 0.000 0.990 260 D CA 0.696 54.737 54.000 0.069 0.000 0.839 260 D CB -0.242 40.580 40.800 0.035 0.000 0.948 260 D HN 0.392 nan 8.370 nan 0.000 0.460 261 I N -0.184 120.449 120.570 0.106 0.000 2.202 261 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 261 I C 2.127 178.278 176.117 0.057 0.000 1.091 261 I CA 0.951 62.282 61.300 0.052 0.000 1.368 261 I CB -0.230 37.780 38.000 0.017 0.000 1.058 261 I HN -0.034 nan 8.210 nan 0.000 0.410 262 Y N 0.368 120.748 120.300 0.135 0.000 2.089 262 Y HA -0.217 4.332 4.550 -0.001 0.000 0.282 262 Y C 2.803 178.780 175.900 0.128 0.000 1.139 262 Y CA 1.562 59.776 58.100 0.191 0.000 1.123 262 Y CB -0.507 38.027 38.460 0.122 0.000 0.980 262 Y HN -0.031 nan 8.280 nan 0.000 0.493 263 R N 0.388 121.037 120.500 0.247 0.000 2.127 263 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 263 R C 1.176 177.493 176.300 0.030 0.000 1.134 263 R CA 1.623 57.808 56.100 0.141 0.000 0.975 263 R CB -0.170 30.188 30.300 0.096 0.000 0.865 263 R HN 0.366 nan 8.270 nan 0.000 0.447 264 N N -0.210 118.479 118.700 -0.019 0.000 2.398 264 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 264 N C -0.375 175.024 175.510 -0.186 0.000 1.122 264 N CA 0.445 53.448 53.050 -0.079 0.000 0.866 264 N CB 0.635 39.091 38.487 -0.052 0.000 0.970 264 N HN 0.054 nan 8.380 nan 0.000 0.462 265 T N 1.048 115.397 114.554 -0.343 0.000 2.794 265 T HA 0.387 4.737 4.350 -0.000 0.000 0.296 265 T C 0.238 174.453 174.700 -0.809 0.000 0.949 265 T CA -0.486 61.209 62.100 -0.675 0.000 1.101 265 T CB 1.467 69.632 68.868 -1.172 0.000 0.905 265 T HN 0.069 nan 8.240 nan 0.000 0.516 266 A N 3.353 125.858 122.820 -0.524 0.000 2.506 266 A HA 0.337 4.657 4.320 -0.000 0.000 0.320 266 A C 0.697 178.102 177.584 -0.298 0.000 1.424 266 A CA -0.811 51.041 52.037 -0.308 0.000 1.044 266 A CB -0.329 18.582 19.000 -0.148 0.000 1.140 266 A HN 1.118 nan 8.150 nan 0.000 0.538 267 W N 1.082 122.430 121.300 0.080 0.000 2.421 267 W HA -0.127 4.533 4.660 -0.001 0.000 0.270 267 W C 1.211 177.567 176.519 -0.271 0.000 1.233 267 W CA 1.103 58.464 57.345 0.027 0.000 1.226 267 W CB 0.181 29.808 29.460 0.279 0.000 1.121 267 W HN 0.823 nan 8.180 nan 0.000 0.579 268 D N -1.780 118.488 120.400 -0.219 0.000 2.433 268 D HA -0.042 4.598 4.640 -0.000 0.000 0.211 268 D C 0.322 176.505 176.300 -0.196 0.000 1.114 268 D CA 0.212 53.923 54.000 -0.480 0.000 0.837 268 D CB -0.920 39.458 40.800 -0.704 0.000 0.984 268 D HN 0.069 nan 8.370 nan 0.000 0.505 269 N N -0.123 118.507 118.700 -0.116 0.000 2.818 269 N HA -0.148 4.592 4.740 -0.000 0.000 0.250 269 N C 0.152 175.632 175.510 -0.049 0.000 1.108 269 N CA 0.957 53.960 53.050 -0.079 0.000 0.745 269 N CB -1.347 37.099 38.487 -0.067 0.000 1.104 269 N HN 0.557 nan 8.380 nan 0.000 0.557 270 A N -0.082 122.722 122.820 -0.028 0.000 3.389 270 A HA 0.799 5.119 4.320 -0.000 0.000 0.179 270 A C 1.221 178.831 177.584 0.043 0.000 0.848 270 A CA 0.452 52.493 52.037 0.008 0.000 1.090 270 A CB -0.392 18.618 19.000 0.016 0.000 1.808 270 A HN 0.186 nan 8.150 nan 0.000 0.715 271 G N -0.941 107.915 108.800 0.095 0.000 3.371 271 G HA2 0.369 4.329 3.960 -0.000 0.000 0.248 271 G HA3 0.369 4.329 3.960 -0.000 0.000 0.248 271 G C -0.317 174.714 174.900 0.217 0.000 1.161 271 G CA 0.096 45.266 45.100 0.117 0.000 0.796 271 G HN 0.284 nan 8.290 nan 0.000 0.539 272 F N 2.773 122.781 119.950 0.097 0.000 2.509 272 F HA 0.419 4.946 4.527 -0.001 0.000 0.344 272 F C 0.822 176.811 175.800 0.315 0.000 1.197 272 F CA -1.005 57.148 58.000 0.254 0.000 1.294 272 F CB -0.128 39.042 39.000 0.283 0.000 1.643 272 F HN 0.102 nan 8.300 nan 0.000 0.596 273 K N -0.003 120.463 120.400 0.109 0.000 2.372 273 K HA 0.844 5.164 4.320 -0.000 0.000 0.251 273 K C 0.427 177.003 176.600 -0.040 0.000 1.055 273 K CA -0.666 55.643 56.287 0.038 0.000 0.879 273 K CB 1.539 34.002 32.500 -0.061 0.000 1.384 273 K HN 0.206 nan 8.250 nan 0.000 0.465 274 G N -0.610 108.182 108.800 -0.014 0.000 2.176 274 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.232 274 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.232 274 G C -0.880 173.961 174.900 -0.098 0.000 0.986 274 G CA -0.020 45.026 45.100 -0.089 0.000 0.643 274 G HN 0.472 nan 8.290 nan 0.000 0.522 275 Y N 1.053 121.483 120.300 0.217 0.000 2.336 275 Y HA 0.518 5.068 4.550 -0.000 0.000 0.335 275 Y C 1.183 177.272 175.900 0.314 0.000 1.046 275 Y CA 0.793 59.083 58.100 0.317 0.000 1.198 275 Y CB 1.590 40.348 38.460 0.497 0.000 1.182 275 Y HN 0.374 nan 8.280 nan 0.000 0.502 276 G N 2.665 111.644 108.800 0.299 0.000 2.947 276 G HA2 0.702 4.662 3.960 -0.000 0.000 0.293 276 G HA3 0.702 4.662 3.960 -0.000 0.000 0.293 276 G C -1.487 173.421 174.900 0.013 0.000 1.243 276 G CA -0.972 44.229 45.100 0.169 0.000 0.802 276 G HN 0.638 nan 8.290 nan 0.000 0.560 277 I N -2.902 117.643 120.570 -0.042 0.000 2.769 277 I HA 0.802 4.971 4.170 -0.000 0.000 0.298 277 I C -1.145 174.943 176.117 -0.048 0.000 1.128 277 I CA -0.929 60.320 61.300 -0.085 0.000 1.031 277 I CB 2.469 40.380 38.000 -0.147 0.000 1.235 277 I HN 0.434 nan 8.210 nan 0.000 0.423 278 Q N 4.159 123.932 119.800 -0.044 0.000 2.377 278 Q HA 0.579 4.919 4.340 -0.000 0.000 0.279 278 Q C -1.397 174.598 176.000 -0.010 0.000 1.049 278 Q CA -0.875 54.916 55.803 -0.021 0.000 0.825 278 Q CB 3.513 32.240 28.738 -0.018 0.000 1.401 278 Q HN 0.647 nan 8.270 nan 0.000 0.404 279 I N 1.724 122.296 120.570 0.003 0.000 2.416 279 I HA 0.004 4.174 4.170 -0.000 0.000 0.288 279 I C 1.318 177.445 176.117 0.017 0.000 1.051 279 I CA 0.432 61.742 61.300 0.018 0.000 1.375 279 I CB 0.820 38.832 38.000 0.020 0.000 1.407 279 I HN 0.812 nan 8.210 nan 0.000 0.516 280 E N 5.106 125.319 120.200 0.022 0.000 2.127 280 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 280 E C 0.446 177.063 176.600 0.028 0.000 0.964 280 E CA 0.441 56.853 56.400 0.020 0.000 0.832 280 E CB 0.593 30.303 29.700 0.017 0.000 0.790 280 E HN 0.686 nan 8.360 nan 0.000 0.465 281 Q N 0.304 120.128 119.800 0.040 0.000 2.353 281 Q HA 0.375 4.714 4.340 -0.000 0.000 0.275 281 Q C -1.767 174.271 176.000 0.064 0.000 1.029 281 Q CA -0.559 55.272 55.803 0.047 0.000 0.848 281 Q CB 1.727 30.493 28.738 0.047 0.000 1.390 281 Q HN 0.129 nan 8.270 nan 0.000 0.401 282 I N 3.273 123.880 120.570 0.063 0.000 2.354 282 I HA 0.443 4.613 4.170 -0.000 0.000 0.286 282 I C -0.257 175.909 176.117 0.083 0.000 1.007 282 I CA -0.622 60.722 61.300 0.074 0.000 1.167 282 I CB 1.526 39.561 38.000 0.059 0.000 1.320 282 I HN 0.460 nan 8.210 nan 0.000 0.458 283 R N 6.918 127.483 120.500 0.108 0.000 2.254 283 R HA 0.609 4.949 4.340 -0.000 0.000 0.318 283 R C -1.207 175.162 176.300 0.115 0.000 1.031 283 R CA -0.365 55.803 56.100 0.113 0.000 0.905 283 R CB 0.731 31.123 30.300 0.153 0.000 1.050 283 R HN 0.582 nan 8.270 nan 0.000 0.456 284 I N 6.473 127.089 120.570 0.075 0.000 2.390 284 I HA 0.206 4.376 4.170 -0.000 0.000 0.283 284 I C -0.551 175.540 176.117 -0.044 0.000 1.016 284 I CA -0.329 60.996 61.300 0.042 0.000 1.151 284 I CB 1.589 39.611 38.000 0.037 0.000 1.293 284 I HN 0.437 nan 8.210 nan 0.000 0.458 285 L N 7.335 128.558 121.223 -0.001 0.000 2.302 285 L HA 0.367 4.707 4.340 -0.000 0.000 0.285 285 L C 1.257 178.032 176.870 -0.158 0.000 1.090 285 L CA -0.393 54.432 54.840 -0.026 0.000 0.866 285 L CB 0.339 42.457 42.059 0.097 0.000 1.244 285 L HN 0.630 nan 8.230 nan 0.000 0.435 286 K N 0.978 121.153 120.400 -0.374 0.000 2.155 286 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 286 K C 0.808 177.328 176.600 -0.134 0.000 1.052 286 K CA 0.751 56.661 56.287 -0.628 0.000 0.948 286 K CB 0.128 32.252 32.500 -0.627 0.000 0.728 286 K HN 0.679 nan 8.250 nan 0.000 0.448 287 S N 0.207 115.865 115.700 -0.070 0.000 2.632 287 S HA 0.489 4.958 4.470 -0.000 0.000 0.289 287 S C -3.027 171.487 174.600 -0.143 0.000 1.115 287 S CA -1.975 56.193 58.200 -0.055 0.000 0.889 287 S CB 2.133 65.290 63.200 -0.071 0.000 1.116 287 S HN -0.250 nan 8.310 nan 0.000 0.486 288 P HA 0.283 nan 4.420 nan 0.000 0.271 288 P C -0.993 176.157 177.300 -0.249 0.000 1.218 288 P CA -0.209 62.555 63.100 -0.559 0.000 0.780 288 P CB 0.252 31.558 31.700 -0.657 0.000 0.901 289 Q N 2.021 121.700 119.800 -0.201 0.000 2.296 289 Q HA 0.061 4.401 4.340 -0.000 0.000 0.263 289 Q C -0.410 175.488 176.000 -0.170 0.000 1.026 289 Q CA 0.434 56.082 55.803 -0.258 0.000 0.912 289 Q CB -0.137 28.259 28.738 -0.569 0.000 1.198 289 Q HN 0.310 nan 8.270 nan 0.000 0.407 290 E N 2.293 122.410 120.200 -0.140 0.000 2.376 290 E HA 0.251 4.601 4.350 -0.000 0.000 0.266 290 E C -0.615 175.947 176.600 -0.063 0.000 1.009 290 E CA -0.236 56.115 56.400 -0.082 0.000 0.902 290 E CB 0.722 30.383 29.700 -0.065 0.000 0.972 290 E HN 0.542 nan 8.360 nan 0.000 0.439 291 V N 0.068 119.968 119.914 -0.023 0.000 2.914 291 V HA 0.479 4.598 4.120 -0.000 0.000 0.314 291 V C -0.308 175.791 176.094 0.009 0.000 1.084 291 V CA -1.257 61.047 62.300 0.007 0.000 0.963 291 V CB 1.773 33.622 31.823 0.043 0.000 1.025 291 V HN 0.479 nan 8.190 nan 0.000 0.432 292 K N 2.438 122.847 120.400 0.015 0.000 2.168 292 K HA 0.441 4.760 4.320 -0.000 0.000 0.258 292 K C -2.541 174.067 176.600 0.014 0.000 1.010 292 K CA -1.453 54.842 56.287 0.013 0.000 0.929 292 K CB 0.413 32.923 32.500 0.017 0.000 0.998 292 K HN 0.553 nan 8.250 nan 0.000 0.479 293 P HA -0.051 nan 4.420 nan 0.000 0.262 293 P C 0.402 177.709 177.300 0.012 0.000 1.182 293 P CA 0.878 63.985 63.100 0.012 0.000 0.761 293 P CB 0.472 32.178 31.700 0.010 0.000 0.795 294 G N 1.630 110.438 108.800 0.013 0.000 2.179 294 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 294 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 294 G C 0.150 175.045 174.900 -0.008 0.000 0.977 294 G CA 0.056 45.162 45.100 0.010 0.000 0.641 294 G HN 0.652 nan 8.290 nan 0.000 0.533 295 E N 0.908 121.107 120.200 -0.001 0.000 2.216 295 E HA 0.557 4.907 4.350 -0.000 0.000 0.279 295 E C 0.344 176.945 176.600 0.002 0.000 0.997 295 E CA -0.714 55.685 56.400 -0.001 0.000 0.817 295 E CB 0.516 30.234 29.700 0.030 0.000 1.096 295 E HN 0.518 nan 8.360 nan 0.000 0.393 296 K N 3.282 123.671 120.400 -0.018 0.000 2.267 296 K HA 0.450 4.770 4.320 -0.000 0.000 0.246 296 K C -0.957 175.773 176.600 0.216 0.000 0.954 296 K CA -0.921 55.386 56.287 0.033 0.000 0.824 296 K CB 1.998 34.371 32.500 -0.211 0.000 1.167 296 K HN 0.473 nan 8.250 nan 0.000 0.431 297 H N 1.646 120.858 119.070 0.238 0.000 3.038 297 H HA 0.042 4.598 4.556 -0.000 0.000 0.362 297 H C -0.233 175.298 175.328 0.339 0.000 1.167 297 H CA -0.713 55.479 56.048 0.240 0.000 1.197 297 H CB 1.270 31.092 29.762 0.100 0.000 1.840 297 H HN 0.837 nan 8.280 nan 0.000 0.540 298 Y N 3.174 123.475 120.300 0.002 0.000 2.333 298 Y HA -0.122 4.427 4.550 -0.001 0.000 0.290 298 Y C 1.179 177.221 175.900 0.238 0.000 1.144 298 Y CA 1.640 59.694 58.100 -0.078 0.000 1.228 298 Y CB -0.292 38.058 38.460 -0.184 0.000 0.985 298 Y HN 0.363 nan 8.280 nan 0.000 0.542 299 N N 1.069 119.731 118.700 -0.063 0.000 2.268 299 N HA 0.070 4.810 4.740 -0.000 0.000 0.204 299 N C 0.235 175.920 175.510 0.291 0.000 1.124 299 N CA -0.065 53.053 53.050 0.114 0.000 0.838 299 N CB -0.277 38.129 38.487 -0.135 0.000 0.994 299 N HN 0.590 nan 8.380 nan 0.000 0.489 300 M N -1.653 118.166 119.600 0.366 0.000 2.198 300 M HA 0.324 4.803 4.480 -0.000 0.000 0.315 300 M C 1.170 177.653 176.300 0.306 0.000 1.134 300 M CA 0.037 55.488 55.300 0.251 0.000 1.171 300 M CB 0.911 33.666 32.600 0.259 0.000 1.413 300 M HN -0.070 nan 8.290 nan 0.000 0.467 301 A N 1.761 124.655 122.820 0.123 0.000 1.902 301 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 301 A C 1.424 179.148 177.584 0.233 0.000 1.181 301 A CA 2.076 54.194 52.037 0.135 0.000 0.623 301 A CB -1.040 17.972 19.000 0.021 0.000 0.818 301 A HN 0.917 nan 8.150 nan 0.000 0.443 302 K N 0.276 120.775 120.400 0.165 0.000 2.118 302 K HA 0.597 4.917 4.320 -0.000 0.000 0.264 302 K C 0.124 176.764 176.600 0.066 0.000 1.000 302 K CA 0.010 56.359 56.287 0.102 0.000 0.929 302 K CB 0.308 32.830 32.500 0.036 0.000 1.021 302 K HN 0.332 nan 8.250 nan 0.000 0.463 303 S N -0.229 115.453 115.700 -0.030 0.000 2.603 303 S HA 0.542 5.012 4.470 -0.000 0.000 0.268 303 S C -0.832 173.462 174.600 -0.511 0.000 1.317 303 S CA -0.250 57.800 58.200 -0.250 0.000 1.012 303 S CB 0.165 63.330 63.200 -0.059 0.000 0.926 303 S HN 0.608 nan 8.310 nan 0.000 0.539 304 Y N 2.600 122.203 120.300 -1.161 0.000 2.457 304 Y HA 0.429 4.981 4.550 0.003 0.000 0.343 304 Y C -2.276 173.340 175.900 -0.473 0.000 0.994 304 Y CA -2.042 55.499 58.100 -0.933 0.000 1.031 304 Y CB 2.169 39.717 38.460 -1.520 0.000 1.246 304 Y HN 0.401 nan 8.280 nan 0.000 0.449 305 P HA 0.014 nan 4.420 nan 0.000 0.255 305 P C -0.554 176.388 177.300 -0.596 0.000 1.248 305 P CA 0.669 63.001 63.100 -1.280 0.000 0.807 305 P CB 0.429 31.524 31.700 -1.008 0.000 1.150 306 N N 1.448 119.934 118.700 -0.356 0.000 2.621 306 N HA 0.033 4.773 4.740 -0.000 0.000 0.237 306 N C 1.036 176.455 175.510 -0.152 0.000 0.997 306 N CA -0.222 52.705 53.050 -0.204 0.000 0.918 306 N CB 0.883 39.290 38.487 -0.133 0.000 1.122 306 N HN 0.068 nan 8.380 nan 0.000 0.510 307 E N 1.745 121.868 120.200 -0.129 0.000 2.333 307 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 307 E C 0.129 176.705 176.600 -0.041 0.000 1.007 307 E CA 1.023 57.377 56.400 -0.077 0.000 0.845 307 E CB 0.140 29.809 29.700 -0.051 0.000 0.766 307 E HN 0.482 nan 8.360 nan 0.000 0.507 308 E N 1.312 121.486 120.200 -0.044 0.000 2.285 308 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 308 E C 0.351 176.939 176.600 -0.020 0.000 0.997 308 E CA 0.533 56.918 56.400 -0.025 0.000 0.845 308 E CB 0.101 29.785 29.700 -0.028 0.000 0.782 308 E HN 0.317 nan 8.360 nan 0.000 0.491 309 K N 1.174 121.557 120.400 -0.027 0.000 2.118 309 K HA 0.034 4.354 4.320 -0.000 0.000 0.264 309 K C 0.550 177.147 176.600 -0.006 0.000 1.000 309 K CA -0.162 56.115 56.287 -0.018 0.000 0.929 309 K CB 1.013 33.503 32.500 -0.016 0.000 1.021 309 K HN -0.169 nan 8.250 nan 0.000 0.463 310 D N 0.924 121.314 120.400 -0.017 0.000 2.178 310 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 310 D C -0.169 176.124 176.300 -0.011 0.000 0.980 310 D CA 1.004 54.989 54.000 -0.026 0.000 0.842 310 D CB 0.358 41.109 40.800 -0.082 0.000 0.948 310 D HN 0.554 nan 8.370 nan 0.000 0.472 311 A N -1.305 121.518 122.820 0.005 0.000 2.423 311 A HA 0.535 4.855 4.320 -0.000 0.000 0.304 311 A C -1.102 176.633 177.584 0.252 0.000 1.104 311 A CA -0.807 51.274 52.037 0.074 0.000 0.757 311 A CB 0.451 19.383 19.000 -0.113 0.000 1.313 311 A HN 0.191 nan 8.150 nan 0.000 0.423 312 W N 0.240 121.642 121.300 0.170 0.000 2.034 312 W HA 0.350 5.010 4.660 -0.000 0.000 0.357 312 W C 0.530 177.193 176.519 0.240 0.000 1.326 312 W CA 1.063 58.542 57.345 0.225 0.000 1.318 312 W CB 0.378 30.012 29.460 0.289 0.000 1.193 312 W HN 0.777 nan 8.180 nan 0.000 0.620 313 D N 0.399 121.046 120.400 0.412 0.000 2.383 313 D HA 0.017 4.657 4.640 -0.000 0.000 0.252 313 D C 0.880 177.317 176.300 0.229 0.000 1.166 313 D CA -0.023 54.120 54.000 0.239 0.000 0.879 313 D CB 1.400 42.291 40.800 0.151 0.000 1.164 313 D HN 0.190 nan 8.370 nan 0.000 0.462 314 V N 4.738 124.627 119.914 -0.042 0.000 2.332 314 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 314 V C 2.175 178.142 176.094 -0.212 0.000 1.055 314 V CA 2.199 64.262 62.300 -0.396 0.000 1.038 314 V CB -0.467 30.805 31.823 -0.918 0.000 0.651 314 V HN 0.743 nan 8.190 nan 0.000 0.450 315 K N -0.952 119.384 120.400 -0.107 0.000 2.026 315 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 315 K C 2.177 178.796 176.600 0.032 0.000 1.048 315 K CA 2.146 58.397 56.287 -0.061 0.000 0.929 315 K CB -0.239 32.243 32.500 -0.030 0.000 0.713 315 K HN 0.486 nan 8.250 nan 0.000 0.439 316 M N 0.473 120.165 119.600 0.153 0.000 2.159 316 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 316 M C 2.195 178.662 176.300 0.278 0.000 1.063 316 M CA 0.980 56.463 55.300 0.305 0.000 1.110 316 M CB -0.251 32.651 32.600 0.504 0.000 1.374 316 M HN 0.192 nan 8.290 nan 0.000 0.411 317 L N 0.625 121.942 121.223 0.157 0.000 2.046 317 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 317 L C 2.179 178.898 176.870 -0.251 0.000 1.077 317 L CA 1.592 56.217 54.840 -0.357 0.000 0.747 317 L CB -0.744 41.104 42.059 -0.351 0.000 0.896 317 L HN 0.201 nan 8.230 nan 0.000 0.432 318 L N -0.286 120.836 121.223 -0.168 0.000 2.017 318 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 318 L C 2.374 179.255 176.870 0.018 0.000 1.073 318 L CA 1.818 56.565 54.840 -0.154 0.000 0.745 318 L CB -0.734 41.126 42.059 -0.332 0.000 0.894 318 L HN 0.398 nan 8.230 nan 0.000 0.432 319 E N -1.041 119.202 120.200 0.071 0.000 2.058 319 E HA -0.312 4.038 4.350 -0.000 0.000 0.194 319 E C 2.159 178.827 176.600 0.113 0.000 0.997 319 E CA 1.426 57.911 56.400 0.142 0.000 0.801 319 E CB -0.155 29.616 29.700 0.118 0.000 0.746 319 E HN 0.492 nan 8.360 nan 0.000 0.450 320 Q N 0.264 120.104 119.800 0.066 0.000 2.050 320 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 320 Q C 1.829 177.881 176.000 0.087 0.000 0.980 320 Q CA 1.465 57.311 55.803 0.071 0.000 0.840 320 Q CB -0.398 28.334 28.738 -0.009 0.000 0.898 320 Q HN 0.315 nan 8.270 nan 0.000 0.424 321 F N 0.255 120.069 119.950 -0.226 0.000 2.095 321 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 321 F C 2.080 177.730 175.800 -0.250 0.000 1.104 321 F CA 1.964 59.674 58.000 -0.484 0.000 1.232 321 F CB -0.704 37.911 39.000 -0.642 0.000 0.987 321 F HN 0.041 nan 8.300 nan 0.000 0.475 322 S N 0.495 116.090 115.700 -0.175 0.000 2.370 322 S HA -0.228 4.241 4.470 -0.000 0.000 0.226 322 S C 1.842 176.371 174.600 -0.118 0.000 1.033 322 S CA 1.454 59.550 58.200 -0.174 0.000 1.011 322 S CB -1.044 62.205 63.200 0.081 0.000 0.852 322 S HN 0.546 nan 8.310 nan 0.000 0.457 323 F N 2.881 122.755 119.950 -0.128 0.000 2.075 323 F HA -0.161 4.367 4.527 0.001 0.000 0.297 323 F C 1.903 177.647 175.800 -0.093 0.000 1.113 323 F CA 1.693 59.638 58.000 -0.092 0.000 1.218 323 F CB -0.365 38.606 39.000 -0.050 0.000 0.984 323 F HN 0.084 nan 8.300 nan 0.000 0.472 324 D N 0.126 120.540 120.400 0.023 0.000 2.219 324 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 324 D C 1.883 178.114 176.300 -0.114 0.000 0.970 324 D CA 1.126 55.113 54.000 -0.022 0.000 0.851 324 D CB -0.119 40.725 40.800 0.073 0.000 0.943 324 D HN 0.340 nan 8.370 nan 0.000 0.488 325 I N 0.322 120.721 120.570 -0.285 0.000 3.928 325 I HA 0.121 4.291 4.170 -0.000 0.000 0.335 325 I C 1.879 177.871 176.117 -0.208 0.000 1.325 325 I CA -0.096 61.019 61.300 -0.310 0.000 1.107 325 I CB 0.008 37.554 38.000 -0.755 0.000 1.014 325 I HN -0.189 nan 8.210 nan 0.000 0.400 326 A N 0.416 123.135 122.820 -0.169 0.000 1.903 326 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 326 A C 2.241 179.880 177.584 0.092 0.000 1.191 326 A CA 2.357 54.400 52.037 0.010 0.000 0.638 326 A CB -0.590 18.343 19.000 -0.111 0.000 0.823 326 A HN 0.513 nan 8.150 nan 0.000 0.451 327 E N -0.150 120.044 120.200 -0.011 0.000 2.051 327 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 327 E C 1.803 178.364 176.600 -0.065 0.000 0.991 327 E CA 1.820 58.207 56.400 -0.022 0.000 0.799 327 E CB -0.245 29.438 29.700 -0.027 0.000 0.748 327 E HN 0.661 nan 8.360 nan 0.000 0.449 328 E N 0.105 120.268 120.200 -0.062 0.000 2.072 328 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 328 E C 1.939 178.483 176.600 -0.093 0.000 0.985 328 E CA 1.242 57.605 56.400 -0.062 0.000 0.801 328 E CB -0.353 29.326 29.700 -0.036 0.000 0.750 328 E HN 0.397 nan 8.360 nan 0.000 0.452 329 A N 0.969 123.723 122.820 -0.110 0.000 1.972 329 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 329 A C 2.254 179.690 177.584 -0.247 0.000 1.169 329 A CA 1.772 53.740 52.037 -0.116 0.000 0.635 329 A CB -0.809 18.163 19.000 -0.047 0.000 0.810 329 A HN 0.329 nan 8.150 nan 0.000 0.446 330 S N -0.357 115.065 115.700 -0.463 0.000 2.469 330 S HA -0.094 4.376 4.470 -0.000 0.000 0.238 330 S C 1.366 175.753 174.600 -0.354 0.000 0.998 330 S CA 1.440 59.191 58.200 -0.747 0.000 0.957 330 S CB -0.253 62.449 63.200 -0.831 0.000 0.764 330 S HN 0.630 nan 8.310 nan 0.000 0.514 331 K N 0.853 121.127 120.400 -0.209 0.000 2.358 331 K HA 0.304 4.624 4.320 -0.000 0.000 0.200 331 K C -0.035 176.518 176.600 -0.080 0.000 1.030 331 K CA 0.058 56.272 56.287 -0.123 0.000 1.097 331 K CB 1.198 33.646 32.500 -0.086 0.000 0.862 331 K HN 0.475 nan 8.250 nan 0.000 0.534 332 V N -3.658 116.208 119.914 -0.080 0.000 3.040 332 V HA 0.238 4.357 4.120 -0.000 0.000 0.312 332 V C 1.189 177.268 176.094 -0.026 0.000 1.115 332 V CA -1.322 60.956 62.300 -0.036 0.000 0.998 332 V CB 1.282 33.096 31.823 -0.014 0.000 1.042 332 V HN 0.148 nan 8.190 nan 0.000 0.433 333 c N 2.380 120.977 118.600 -0.004 0.000 2.432 333 c HA 0.250 4.820 4.570 -0.000 0.000 0.277 333 c C 0.699 174.795 174.090 0.010 0.000 1.249 333 c CA 1.039 57.375 56.329 0.011 0.000 1.725 333 c CB -1.296 41.208 42.510 -0.011 0.000 2.028 333 c HN 0.721 nan 8.230 nan 0.000 0.477 334 L N -0.370 120.866 121.223 0.022 0.000 2.424 334 L HA 0.652 4.992 4.340 -0.000 0.000 0.258 334 L C -0.622 176.307 176.870 0.099 0.000 0.995 334 L CA -0.351 54.531 54.840 0.069 0.000 0.821 334 L CB 1.841 43.955 42.059 0.092 0.000 1.383 334 L HN 0.177 nan 8.230 nan 0.000 0.410 335 A N 0.369 123.276 122.820 0.144 0.000 2.343 335 A HA 0.739 5.059 4.320 -0.000 0.000 0.316 335 A C -1.662 176.114 177.584 0.320 0.000 1.104 335 A CA -0.317 51.843 52.037 0.204 0.000 0.768 335 A CB 0.997 20.060 19.000 0.104 0.000 1.213 335 A HN 0.797 nan 8.150 nan 0.000 0.456 336 H N 1.269 120.455 119.070 0.194 0.000 2.689 336 H HA 0.563 5.119 4.556 -0.000 0.000 0.346 336 H C -1.246 173.974 175.328 -0.179 0.000 1.037 336 H CA -0.495 55.549 56.048 -0.008 0.000 1.234 336 H CB 1.407 31.134 29.762 -0.059 0.000 1.572 336 H HN 0.655 nan 8.280 nan 0.000 0.524 337 L N 5.461 126.157 121.223 -0.878 0.000 2.276 337 L HA 0.407 4.747 4.340 -0.000 0.000 0.286 337 L C -1.600 174.866 176.870 -0.673 0.000 1.061 337 L CA 0.065 54.342 54.840 -0.937 0.000 0.807 337 L CB -0.134 40.932 42.059 -1.655 0.000 1.177 337 L HN 0.532 nan 8.230 nan 0.000 0.429 338 F N 4.030 123.810 119.950 -0.282 0.000 2.402 338 F HA 0.568 5.095 4.527 0.001 0.000 0.355 338 F C 0.627 176.347 175.800 -0.133 0.000 1.123 338 F CA -0.202 57.642 58.000 -0.260 0.000 1.021 338 F CB 1.890 40.514 39.000 -0.626 0.000 1.160 338 F HN 0.553 nan 8.300 nan 0.000 0.451 339 T N 2.214 116.889 114.554 0.202 0.000 2.858 339 T HA 0.472 4.822 4.350 -0.000 0.000 0.285 339 T C -1.972 172.961 174.700 0.387 0.000 1.052 339 T CA -0.457 61.797 62.100 0.257 0.000 1.009 339 T CB 1.098 70.005 68.868 0.066 0.000 1.241 339 T HN 0.429 nan 8.240 nan 0.000 0.542 340 Y N 2.413 122.767 120.300 0.089 0.000 2.563 340 Y HA 0.424 4.974 4.550 0.001 0.000 0.351 340 Y C -0.788 175.030 175.900 -0.136 0.000 1.087 340 Y CA -0.494 57.602 58.100 -0.007 0.000 1.272 340 Y CB 0.337 38.814 38.460 0.028 0.000 1.095 340 Y HN 0.671 nan 8.280 nan 0.000 0.620 341 Q N 1.587 121.132 119.800 -0.425 0.000 2.340 341 Q HA 0.343 4.683 4.340 -0.000 0.000 0.276 341 Q C -1.871 173.702 176.000 -0.712 0.000 1.048 341 Q CA -1.080 54.425 55.803 -0.496 0.000 0.832 341 Q CB 2.253 30.762 28.738 -0.381 0.000 1.373 341 Q HN 0.288 nan 8.270 nan 0.000 0.409 342 D N 2.621 122.717 120.400 -0.507 0.000 2.494 342 D HA 0.250 4.890 4.640 -0.000 0.000 0.217 342 D C -0.909 175.208 176.300 -0.304 0.000 1.153 342 D CA -0.238 53.513 54.000 -0.415 0.000 0.954 342 D CB -0.067 40.554 40.800 -0.297 0.000 1.034 342 D HN 0.281 nan 8.370 nan 0.000 0.518 343 F N 1.296 121.163 119.950 -0.138 0.000 2.563 343 F HA 0.049 4.575 4.527 -0.002 0.000 0.363 343 F C 1.510 177.223 175.800 -0.146 0.000 1.123 343 F CA -0.416 57.524 58.000 -0.100 0.000 1.307 343 F CB 0.189 39.140 39.000 -0.082 0.000 1.115 343 F HN 0.217 nan 8.300 nan 0.000 0.592 344 D N 2.040 122.510 120.400 0.116 0.000 2.472 344 D HA 0.083 4.723 4.640 -0.000 0.000 0.237 344 D C 0.319 176.605 176.300 -0.023 0.000 1.141 344 D CA 0.589 54.597 54.000 0.013 0.000 0.875 344 D CB 0.278 41.098 40.800 0.033 0.000 1.192 344 D HN 0.563 nan 8.370 nan 0.000 0.450 345 M N 2.313 121.880 119.600 -0.055 0.000 2.461 345 M HA -0.250 4.230 4.480 -0.000 0.000 0.203 345 M C 0.968 177.241 176.300 -0.045 0.000 0.428 345 M CA 0.689 55.979 55.300 -0.017 0.000 0.509 345 M CB -1.838 30.774 32.600 0.020 0.000 1.851 345 M HN 0.775 nan 8.290 nan 0.000 0.834 346 G N -0.933 107.703 108.800 -0.273 0.000 2.155 346 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.257 346 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.257 346 G C 0.061 174.928 174.900 -0.055 0.000 0.983 346 G CA 0.526 45.480 45.100 -0.242 0.000 0.676 346 G HN 0.542 nan 8.290 nan 0.000 0.528 347 T N 0.317 114.858 114.554 -0.020 0.000 2.888 347 T HA 0.424 4.774 4.350 -0.000 0.000 0.301 347 T C 1.742 176.514 174.700 0.121 0.000 1.001 347 T CA 0.486 62.596 62.100 0.017 0.000 1.147 347 T CB 1.119 69.960 68.868 -0.044 0.000 0.931 347 T HN 0.244 nan 8.240 nan 0.000 0.541 348 L N 2.201 123.473 121.223 0.083 0.000 2.537 348 L HA 0.447 4.786 4.340 -0.000 0.000 0.224 348 L C 1.294 178.258 176.870 0.156 0.000 1.065 348 L CA 0.025 54.950 54.840 0.143 0.000 0.860 348 L CB 0.300 42.410 42.059 0.084 0.000 1.086 348 L HN 0.801 nan 8.230 nan 0.000 0.482 349 G N -0.617 108.199 108.800 0.026 0.000 2.488 349 G HA2 0.541 4.501 3.960 -0.000 0.000 0.301 349 G HA3 0.541 4.501 3.960 -0.000 0.000 0.301 349 G C -2.468 172.363 174.900 -0.116 0.000 1.339 349 G CA -0.353 44.725 45.100 -0.037 0.000 0.803 349 G HN -0.207 nan 8.290 nan 0.000 0.482 350 L N -0.673 120.461 121.223 -0.149 0.000 2.582 350 L HA 0.927 5.267 4.340 -0.000 0.000 0.257 350 L C -0.577 176.174 176.870 -0.198 0.000 0.974 350 L CA 0.062 54.790 54.840 -0.187 0.000 0.851 350 L CB 2.003 43.869 42.059 -0.321 0.000 1.424 350 L HN 1.823 nan 8.230 nan 0.000 0.412 351 A N 1.681 124.373 122.820 -0.215 0.000 2.606 351 A HA 0.766 5.085 4.320 -0.000 0.000 0.293 351 A C -2.077 175.327 177.584 -0.299 0.000 1.082 351 A CA -0.449 51.466 52.037 -0.203 0.000 0.685 351 A CB 0.994 20.048 19.000 0.090 0.000 1.284 351 A HN 0.484 nan 8.150 nan 0.000 0.408 352 Y N 0.523 120.812 120.300 -0.018 0.000 2.335 352 Y HA 0.596 5.145 4.550 -0.001 0.000 0.323 352 Y C 1.140 177.040 175.900 0.000 0.000 1.224 352 Y CA 0.330 58.404 58.100 -0.042 0.000 1.241 352 Y CB 1.369 39.813 38.460 -0.027 0.000 1.235 352 Y HN 1.814 nan 8.280 nan 0.000 0.492 353 G N -0.098 108.802 108.800 0.166 0.000 2.712 353 G HA2 0.383 4.343 3.960 -0.000 0.000 0.686 353 G HA3 0.383 4.343 3.960 -0.000 0.000 0.686 353 G C 0.254 175.203 174.900 0.081 0.000 1.181 353 G CA -0.271 44.894 45.100 0.108 0.000 0.762 353 G HN 1.608 nan 8.290 nan 0.000 0.641 354 G N -1.054 107.788 108.800 0.070 0.000 2.273 354 G HA2 0.142 4.102 3.960 -0.000 0.000 0.280 354 G HA3 0.142 4.102 3.960 -0.000 0.000 0.280 354 G C 0.540 175.443 174.900 0.004 0.000 1.047 354 G CA 1.490 46.648 45.100 0.097 0.000 0.869 354 G HN 2.194 nan 8.290 nan 0.000 0.502 355 S N 0.877 116.532 115.700 -0.076 0.000 2.456 355 S HA 0.727 5.197 4.470 -0.000 0.000 0.316 355 S C -0.932 173.609 174.600 -0.099 0.000 1.089 355 S CA -0.805 57.314 58.200 -0.135 0.000 1.101 355 S CB 1.543 64.659 63.200 -0.140 0.000 0.995 355 S HN 0.389 nan 8.310 nan 0.000 0.468 361 H N 0.706 119.736 119.070 -0.066 0.000 2.960 361 H HA 0.940 5.496 4.556 0.000 0.000 0.303 361 H C 0.604 175.898 175.328 -0.056 0.000 1.412 361 H CA -0.097 55.922 56.048 -0.050 0.000 1.227 361 H CB 1.480 31.217 29.762 -0.042 0.000 1.912 361 H HN 1.515 nan 8.280 nan 0.000 0.583 362 G N -1.473 107.404 108.800 0.127 0.000 2.298 362 G HA2 0.387 4.347 3.960 -0.000 0.000 0.309 362 G HA3 0.387 4.347 3.960 -0.000 0.000 0.309 362 G C -0.080 174.881 174.900 0.102 0.000 1.279 362 G CA 0.160 45.313 45.100 0.089 0.000 1.042 362 G HN 1.438 nan 8.290 nan 0.000 0.480 363 G N -2.348 106.531 108.800 0.133 0.000 2.472 363 G HA2 0.405 4.365 3.960 -0.000 0.000 0.205 363 G HA3 0.405 4.365 3.960 -0.000 0.000 0.205 363 G C 0.756 175.680 174.900 0.040 0.000 1.270 363 G CA 1.163 46.321 45.100 0.098 0.000 0.974 363 G HN 2.509 nan 8.290 nan 0.000 0.542 364 V N -2.012 117.873 119.914 -0.048 0.000 2.681 364 V HA 0.329 4.449 4.120 -0.000 0.000 0.306 364 V C 1.244 177.318 176.094 -0.033 0.000 1.077 364 V CA 0.056 62.304 62.300 -0.087 0.000 1.224 364 V CB -0.793 30.885 31.823 -0.242 0.000 0.879 364 V HN 2.514 nan 8.190 nan 0.000 0.494 365 c N 4.505 123.108 118.600 0.005 0.000 0.183 365 c HA -0.058 4.511 4.570 -0.000 0.000 0.021 365 c C -1.686 172.404 174.090 0.001 0.000 0.173 365 c CA -0.528 55.799 56.329 -0.003 0.000 0.537 365 c CB -1.728 40.765 42.510 -0.029 0.000 3.208 365 c HN 1.129 nan 8.230 nan 0.000 1.116 366 P HA 0.224 nan 4.420 nan 0.000 0.262 366 P C -0.594 176.767 177.300 0.103 0.000 1.199 366 P CA 0.752 63.861 63.100 0.016 0.000 0.763 366 P CB 0.530 32.098 31.700 -0.219 0.000 0.790 367 K N 2.913 123.416 120.400 0.171 0.000 2.358 367 K HA 0.579 4.899 4.320 -0.000 0.000 0.260 367 K C -0.489 176.209 176.600 0.163 0.000 0.956 367 K CA -0.826 55.536 56.287 0.124 0.000 0.834 367 K CB 1.243 33.764 32.500 0.036 0.000 1.102 367 K HN 0.440 nan 8.250 nan 0.000 0.431 368 A N 3.743 126.646 122.820 0.139 0.000 2.425 368 A HA 0.200 4.520 4.320 -0.000 0.000 0.249 368 A C -1.361 176.198 177.584 -0.043 0.000 1.084 368 A CA -0.059 51.943 52.037 -0.059 0.000 0.781 368 A CB 0.021 19.011 19.000 -0.018 0.000 1.019 368 A HN 0.772 nan 8.150 nan 0.000 0.490 369 Y N 1.907 122.067 120.300 -0.233 0.000 2.354 369 Y HA 0.447 4.997 4.550 -0.000 0.000 0.330 369 Y C -1.172 174.653 175.900 -0.125 0.000 1.011 369 Y CA -0.913 57.093 58.100 -0.156 0.000 1.099 369 Y CB 1.210 39.553 38.460 -0.194 0.000 1.179 369 Y HN 0.692 nan 8.280 nan 0.000 0.442 370 Y N 5.497 125.350 120.300 -0.744 0.000 2.436 370 Y HA 0.313 4.863 4.550 0.000 0.000 0.343 370 Y C 0.126 175.637 175.900 -0.649 0.000 1.008 370 Y CA 0.065 57.848 58.100 -0.529 0.000 1.241 370 Y CB 0.737 38.986 38.460 -0.352 0.000 1.153 370 Y HN 0.602 nan 8.280 nan 0.000 0.521 371 S N 8.672 123.869 115.700 -0.838 0.000 2.422 371 S HA 0.256 4.726 4.470 -0.000 0.000 0.283 371 S C -1.716 172.505 174.600 -0.632 0.000 1.163 371 S CA -1.472 56.469 58.200 -0.432 0.000 1.054 371 S CB 0.677 63.829 63.200 -0.080 0.000 0.967 371 S HN 0.653 nan 8.310 nan 0.000 0.499 372 P HA -0.070 nan 4.420 nan 0.000 0.218 372 P C 1.319 178.560 177.300 -0.099 0.000 1.149 372 P CA 0.569 63.582 63.100 -0.144 0.000 0.817 372 P CB 0.118 31.822 31.700 0.005 0.000 0.785 373 V N -0.195 119.666 119.914 -0.088 0.000 2.346 373 V HA -0.049 4.071 4.120 -0.000 0.000 0.244 373 V C 2.540 178.565 176.094 -0.115 0.000 1.037 373 V CA 2.389 64.644 62.300 -0.075 0.000 1.029 373 V CB -1.760 30.029 31.823 -0.056 0.000 0.663 373 V HN 0.138 nan 8.190 nan 0.000 0.454 374 G N -1.010 107.709 108.800 -0.136 0.000 2.534 374 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 374 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 374 G C 0.877 175.813 174.900 0.059 0.000 1.128 374 G CA 0.315 45.381 45.100 -0.058 0.000 0.784 374 G HN 0.395 nan 8.290 nan 0.000 0.542 375 K N -0.655 119.667 120.400 -0.131 0.000 3.069 375 K HA -0.200 4.120 4.320 -0.000 0.000 0.267 375 K C 0.295 176.897 176.600 0.003 0.000 1.082 375 K CA 1.716 57.963 56.287 -0.067 0.000 0.782 375 K CB -2.019 30.526 32.500 0.074 0.000 1.230 375 K HN 0.811 nan 8.250 nan 0.000 0.488 376 K N -1.414 118.874 120.400 -0.186 0.000 2.578 376 K HA 0.394 4.714 4.320 -0.000 0.000 0.287 376 K C -0.965 175.541 176.600 -0.157 0.000 1.010 376 K CA -1.060 55.211 56.287 -0.026 0.000 0.889 376 K CB 0.979 33.466 32.500 -0.021 0.000 1.514 376 K HN -0.181 nan 8.250 nan 0.000 0.424 377 N N 1.256 119.912 118.700 -0.073 0.000 2.514 377 N HA 0.337 5.076 4.740 -0.000 0.000 0.277 377 N C -0.272 174.984 175.510 -0.423 0.000 1.126 377 N CA -0.278 52.636 53.050 -0.227 0.000 0.978 377 N CB 0.705 39.054 38.487 -0.230 0.000 1.106 377 N HN 0.598 nan 8.380 nan 0.000 0.461 378 I N -1.291 119.001 120.570 -0.464 0.000 2.957 378 I HA 0.577 4.746 4.170 -0.000 0.000 0.310 378 I C -1.189 174.498 176.117 -0.716 0.000 1.063 378 I CA -0.948 60.082 61.300 -0.450 0.000 1.033 378 I CB 1.450 39.386 38.000 -0.105 0.000 1.230 378 I HN 0.221 nan 8.210 nan 0.000 0.447 379 Y N 2.686 122.959 120.300 -0.044 0.000 2.446 379 Y HA 0.540 5.090 4.550 0.000 0.000 0.338 379 Y C 0.369 176.239 175.900 -0.051 0.000 1.055 379 Y CA -0.858 57.216 58.100 -0.042 0.000 1.101 379 Y CB 1.857 40.289 38.460 -0.047 0.000 1.221 379 Y HN 0.400 nan 8.280 nan 0.000 0.460 380 L N 2.610 123.865 121.223 0.054 0.000 2.685 380 L HA 0.126 4.466 4.340 -0.000 0.000 0.233 380 L C 0.426 177.397 176.870 0.168 0.000 1.173 380 L CA -0.053 54.762 54.840 -0.042 0.000 0.961 380 L CB -0.365 41.552 42.059 -0.237 0.000 1.217 380 L HN 0.640 nan 8.230 nan 0.000 0.478 381 N N 0.115 118.917 118.700 0.170 0.000 3.052 381 N HA 0.032 4.772 4.740 -0.000 0.000 0.302 381 N C -0.207 175.406 175.510 0.171 0.000 1.332 381 N CA -0.101 53.036 53.050 0.146 0.000 1.129 381 N CB 0.189 38.728 38.487 0.086 0.000 1.436 381 N HN 0.203 nan 8.380 nan 0.000 0.536 382 S N -1.957 113.889 115.700 0.244 0.000 2.627 382 S HA 0.952 5.422 4.470 -0.000 0.000 0.283 382 S C -0.171 174.478 174.600 0.083 0.000 1.127 382 S CA -0.598 57.726 58.200 0.207 0.000 0.863 382 S CB 2.313 65.653 63.200 0.234 0.000 1.121 382 S HN 0.467 nan 8.310 nan 0.000 0.479 383 G N -0.159 108.618 108.800 -0.038 0.000 2.576 383 G HA2 0.636 4.596 3.960 -0.000 0.000 0.290 383 G HA3 0.636 4.596 3.960 -0.000 0.000 0.290 383 G C -1.795 172.609 174.900 -0.826 0.000 1.442 383 G CA -0.429 44.514 45.100 -0.261 0.000 0.792 383 G HN 1.577 nan 8.290 nan 0.000 0.491 384 L N -2.552 118.196 121.223 -0.793 0.000 2.415 384 L HA 1.001 5.341 4.340 -0.000 0.000 0.256 384 L C -0.609 175.998 176.870 -0.438 0.000 1.010 384 L CA -0.786 53.503 54.840 -0.918 0.000 0.826 384 L CB 1.968 43.656 42.059 -0.619 0.000 1.405 384 L HN 0.504 nan 8.230 nan 0.000 0.410 385 T N 0.688 115.034 114.554 -0.347 0.000 2.921 385 T HA 0.600 4.950 4.350 -0.000 0.000 0.297 385 T C -0.990 173.757 174.700 0.078 0.000 1.013 385 T CA -0.509 61.571 62.100 -0.033 0.000 0.990 385 T CB 1.575 70.426 68.868 -0.029 0.000 1.023 385 T HN 0.831 nan 8.240 nan 0.000 0.447 386 S N 1.148 116.967 115.700 0.198 0.000 2.475 386 S HA 0.520 4.990 4.470 -0.000 0.000 0.298 386 S C 1.080 175.786 174.600 0.178 0.000 1.119 386 S CA -0.528 57.768 58.200 0.159 0.000 1.085 386 S CB 0.870 64.064 63.200 -0.010 0.000 1.028 386 S HN 0.835 nan 8.310 nan 0.000 0.489 387 T N 0.983 115.675 114.554 0.230 0.000 3.145 387 T HA 0.335 4.685 4.350 -0.000 0.000 0.255 387 T C 0.218 174.931 174.700 0.022 0.000 1.039 387 T CA -0.238 62.005 62.100 0.238 0.000 0.928 387 T CB -0.253 68.845 68.868 0.384 0.000 1.029 387 T HN 0.484 nan 8.240 nan 0.000 0.554 388 K N 1.299 121.500 120.400 -0.331 0.000 2.292 388 K HA 0.539 4.859 4.320 -0.000 0.000 0.257 388 K C -1.589 174.807 176.600 -0.339 0.000 0.940 388 K CA -0.715 55.195 56.287 -0.628 0.000 0.811 388 K CB 0.896 32.555 32.500 -1.400 0.000 1.120 388 K HN 0.046 nan 8.250 nan 0.000 0.428 389 N N 2.809 121.387 118.700 -0.203 0.000 2.425 389 N HA 0.222 4.962 4.740 -0.000 0.000 0.289 389 N C -1.749 173.753 175.510 -0.014 0.000 1.074 389 N CA -0.247 52.715 53.050 -0.145 0.000 0.905 389 N CB 0.504 38.980 38.487 -0.018 0.000 1.586 389 N HN 0.610 nan 8.380 nan 0.000 0.490 390 Y N 1.500 121.754 120.300 -0.076 0.000 3.125 390 Y HA -0.192 4.357 4.550 -0.002 0.000 0.200 390 Y C 1.450 177.311 175.900 -0.066 0.000 1.373 390 Y CA 1.284 59.351 58.100 -0.056 0.000 1.180 390 Y CB -1.654 36.788 38.460 -0.030 0.000 1.381 390 Y HN 0.893 nan 8.280 nan 0.000 0.501 391 G N -0.255 108.537 108.800 -0.012 0.000 2.166 391 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 391 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 391 G C 0.183 175.068 174.900 -0.025 0.000 0.986 391 G CA 0.929 46.008 45.100 -0.035 0.000 0.683 391 G HN 0.943 nan 8.290 nan 0.000 0.527 392 K N -1.737 118.647 120.400 -0.027 0.000 2.548 392 K HA 0.685 5.005 4.320 -0.000 0.000 0.282 392 K C -0.476 176.140 176.600 0.026 0.000 1.006 392 K CA -0.628 55.671 56.287 0.020 0.000 0.892 392 K CB 0.620 33.147 32.500 0.045 0.000 1.499 392 K HN -0.006 nan 8.250 nan 0.000 0.433 393 T N 2.639 117.271 114.554 0.129 0.000 2.834 393 T HA 0.202 4.552 4.350 -0.000 0.000 0.298 393 T C 0.692 175.466 174.700 0.123 0.000 0.966 393 T CA -0.556 61.658 62.100 0.190 0.000 1.141 393 T CB -0.329 68.659 68.868 0.200 0.000 0.905 393 T HN 0.525 nan 8.240 nan 0.000 0.535 394 I N 1.590 122.234 120.570 0.123 0.000 2.938 394 I HA 0.314 4.484 4.170 -0.000 0.000 0.285 394 I C 0.255 176.457 176.117 0.141 0.000 1.182 394 I CA -0.801 60.572 61.300 0.122 0.000 1.388 394 I CB 0.306 38.382 38.000 0.126 0.000 1.390 394 I HN 0.444 nan 8.210 nan 0.000 0.600 395 L N 3.488 124.781 121.223 0.116 0.000 2.467 395 L HA 0.047 4.387 4.340 -0.000 0.000 0.270 395 L C 1.995 178.949 176.870 0.140 0.000 1.205 395 L CA 0.163 55.069 54.840 0.110 0.000 0.828 395 L CB 0.949 43.053 42.059 0.075 0.000 1.101 395 L HN 0.905 nan 8.230 nan 0.000 0.479 396 T N -1.613 113.020 114.554 0.132 0.000 2.788 396 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 396 T C 1.569 176.316 174.700 0.078 0.000 1.044 396 T CA 1.325 63.496 62.100 0.119 0.000 1.139 396 T CB -0.239 68.653 68.868 0.040 0.000 0.867 396 T HN 0.746 nan 8.240 nan 0.000 0.454 397 K N 1.526 121.961 120.400 0.058 0.000 2.147 397 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 397 K C 2.022 178.660 176.600 0.062 0.000 1.049 397 K CA 1.629 57.942 56.287 0.044 0.000 0.936 397 K CB -0.249 32.267 32.500 0.026 0.000 0.722 397 K HN 0.492 nan 8.250 nan 0.000 0.446 398 E N 0.933 121.184 120.200 0.084 0.000 2.076 398 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 398 E C 2.221 178.897 176.600 0.128 0.000 0.979 398 E CA 0.775 57.231 56.400 0.094 0.000 0.807 398 E CB -0.112 29.646 29.700 0.096 0.000 0.761 398 E HN 0.478 nan 8.360 nan 0.000 0.454 399 A N 1.952 124.876 122.820 0.172 0.000 1.908 399 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 399 A C 1.641 179.353 177.584 0.215 0.000 1.181 399 A CA 1.925 54.109 52.037 0.245 0.000 0.627 399 A CB -0.484 18.734 19.000 0.364 0.000 0.818 399 A HN 0.087 nan 8.150 nan 0.000 0.445 400 D N 0.083 120.570 120.400 0.146 0.000 2.123 400 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 400 D C 1.892 178.261 176.300 0.116 0.000 0.992 400 D CA 1.137 55.205 54.000 0.114 0.000 0.833 400 D CB -0.376 40.461 40.800 0.061 0.000 0.954 400 D HN 0.475 nan 8.370 nan 0.000 0.455 401 L N 0.119 121.400 121.223 0.097 0.000 2.093 401 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 401 L C 2.475 179.419 176.870 0.124 0.000 1.085 401 L CA 0.492 55.382 54.840 0.083 0.000 0.755 401 L CB -0.344 41.749 42.059 0.056 0.000 0.904 401 L HN -0.037 nan 8.230 nan 0.000 0.435 402 V N -0.490 119.507 119.914 0.138 0.000 2.237 402 V HA -0.300 3.819 4.120 -0.000 0.000 0.245 402 V C 2.561 178.780 176.094 0.209 0.000 1.046 402 V CA 2.495 64.889 62.300 0.157 0.000 1.007 402 V CB -0.949 30.971 31.823 0.163 0.000 0.638 402 V HN 0.465 nan 8.190 nan 0.000 0.445 403 T N -0.297 114.375 114.554 0.197 0.000 2.720 403 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 403 T C 1.940 176.743 174.700 0.171 0.000 1.037 403 T CA 2.096 64.276 62.100 0.133 0.000 1.144 403 T CB -0.498 68.464 68.868 0.156 0.000 0.864 403 T HN 0.583 nan 8.240 nan 0.000 0.444 404 T N 0.679 115.361 114.554 0.214 0.000 2.684 404 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 404 T C 1.753 176.643 174.700 0.317 0.000 1.036 404 T CA 1.866 64.143 62.100 0.296 0.000 1.148 404 T CB -0.522 68.423 68.868 0.128 0.000 0.863 404 T HN 0.616 nan 8.240 nan 0.000 0.436 405 H N 1.181 120.332 119.070 0.135 0.000 2.319 405 H HA -0.080 4.475 4.556 -0.000 0.000 0.299 405 H C 2.335 177.769 175.328 0.176 0.000 1.092 405 H CA 1.713 57.832 56.048 0.118 0.000 1.302 405 H CB 0.078 29.897 29.762 0.094 0.000 1.373 405 H HN 0.175 nan 8.280 nan 0.000 0.497 406 E N 0.639 121.072 120.200 0.389 0.000 2.051 406 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 406 E C 2.573 179.374 176.600 0.335 0.000 0.991 406 E CA 0.967 57.600 56.400 0.389 0.000 0.799 406 E CB -0.414 29.513 29.700 0.378 0.000 0.748 406 E HN 0.558 nan 8.360 nan 0.000 0.449 407 L N 0.365 121.764 121.223 0.294 0.000 2.191 407 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 407 L C 2.416 179.567 176.870 0.469 0.000 1.103 407 L CA 1.056 56.086 54.840 0.317 0.000 0.769 407 L CB -0.745 41.392 42.059 0.131 0.000 0.908 407 L HN 0.185 nan 8.230 nan 0.000 0.438 408 G N -1.103 107.973 108.800 0.460 0.000 2.418 408 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 408 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 408 G C 1.382 176.405 174.900 0.205 0.000 1.158 408 G CA 0.389 45.729 45.100 0.400 0.000 0.771 408 G HN 0.342 nan 8.290 nan 0.000 0.545 409 H N 0.686 119.856 119.070 0.166 0.000 2.353 409 H HA -0.028 4.528 4.556 0.000 0.000 0.300 409 H C 2.597 178.006 175.328 0.136 0.000 1.090 409 H CA 1.362 57.465 56.048 0.092 0.000 1.327 409 H CB -0.420 29.368 29.762 0.043 0.000 1.383 409 H HN 0.442 nan 8.280 nan 0.000 0.508 410 N N -0.008 118.889 118.700 0.329 0.000 2.104 410 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 410 N C 1.207 176.827 175.510 0.185 0.000 1.024 410 N CA 0.728 53.925 53.050 0.246 0.000 0.853 410 N CB -0.180 38.461 38.487 0.256 0.000 1.008 410 N HN 0.097 nan 8.380 nan 0.000 0.424 411 F N -0.120 119.880 119.950 0.082 0.000 2.771 411 F HA 0.124 4.650 4.527 -0.001 0.000 0.299 411 F C 1.820 177.582 175.800 -0.063 0.000 1.177 411 F CA 0.684 58.683 58.000 -0.003 0.000 1.450 411 F CB 0.061 39.037 39.000 -0.039 0.000 1.114 411 F HN 0.124 nan 8.300 nan 0.000 0.587 412 G N -0.534 108.342 108.800 0.128 0.000 2.184 412 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.206 412 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.206 412 G C 0.299 175.237 174.900 0.065 0.000 0.995 412 G CA -0.267 44.871 45.100 0.063 0.000 0.651 412 G HN 0.576 nan 8.290 nan 0.000 0.511 413 A N 0.108 122.974 122.820 0.076 0.000 2.388 413 A HA 0.702 5.021 4.320 -0.000 0.000 0.257 413 A C 0.434 178.072 177.584 0.089 0.000 1.095 413 A CA 0.224 52.296 52.037 0.057 0.000 0.791 413 A CB 0.505 19.534 19.000 0.049 0.000 1.029 413 A HN 0.449 nan 8.150 nan 0.000 0.489 414 E N -0.063 120.186 120.200 0.082 0.000 2.267 414 E HA 0.283 4.633 4.350 -0.000 0.000 0.258 414 E C -0.662 176.011 176.600 0.123 0.000 1.074 414 E CA -0.639 55.812 56.400 0.086 0.000 0.915 414 E CB 0.659 30.390 29.700 0.052 0.000 1.186 414 E HN 0.836 nan 8.360 nan 0.000 0.439 415 H N 0.554 119.706 119.070 0.138 0.000 2.790 415 H HA 0.010 4.566 4.556 -0.001 0.000 0.358 415 H C -0.531 174.852 175.328 0.092 0.000 1.103 415 H CA -0.519 55.593 56.048 0.107 0.000 1.426 415 H CB 0.551 30.375 29.762 0.104 0.000 1.424 415 H HN 0.238 nan 8.280 nan 0.000 0.599 416 D N 4.443 124.999 120.400 0.261 0.000 2.390 416 D HA 0.066 4.706 4.640 -0.000 0.000 0.249 416 D C -2.088 174.330 176.300 0.197 0.000 1.144 416 D CA -1.042 53.099 54.000 0.235 0.000 0.880 416 D CB 1.074 42.071 40.800 0.328 0.000 1.182 416 D HN 0.381 nan 8.370 nan 0.000 0.451 417 P HA 0.242 nan 4.420 nan 0.000 0.287 417 P C 0.144 177.547 177.300 0.171 0.000 1.270 417 P CA -0.525 62.653 63.100 0.131 0.000 0.844 417 P CB 1.418 33.177 31.700 0.098 0.000 1.068 418 D N 1.947 122.444 120.400 0.161 0.000 2.178 418 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 418 D C 2.115 178.481 176.300 0.111 0.000 0.980 418 D CA 1.644 55.745 54.000 0.168 0.000 0.842 418 D CB -0.728 40.157 40.800 0.141 0.000 0.948 418 D HN 0.627 nan 8.370 nan 0.000 0.472 419 G N -0.213 108.639 108.800 0.088 0.000 2.535 419 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.218 419 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.218 419 G C 0.579 175.518 174.900 0.065 0.000 1.122 419 G CA 0.175 45.315 45.100 0.066 0.000 0.769 419 G HN 0.237 nan 8.290 nan 0.000 0.549 420 L N 0.565 121.836 121.223 0.081 0.000 2.366 420 L HA 0.436 4.776 4.340 -0.000 0.000 0.266 420 L C 1.471 178.392 176.870 0.086 0.000 1.010 420 L CA -0.764 54.121 54.840 0.075 0.000 0.879 420 L CB 1.713 43.816 42.059 0.074 0.000 1.228 420 L HN 0.043 nan 8.230 nan 0.000 0.439 421 A N 1.754 124.616 122.820 0.069 0.000 1.978 421 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 421 A C 2.107 179.741 177.584 0.083 0.000 1.170 421 A CA 1.867 53.943 52.037 0.065 0.000 0.636 421 A CB -0.198 18.828 19.000 0.044 0.000 0.810 421 A HN 0.851 nan 8.150 nan 0.000 0.448 422 E N -0.814 119.435 120.200 0.082 0.000 2.110 422 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 422 E C 1.489 178.176 176.600 0.145 0.000 0.988 422 E CA 1.568 58.025 56.400 0.095 0.000 0.804 422 E CB -0.197 29.538 29.700 0.057 0.000 0.745 422 E HN 0.657 nan 8.360 nan 0.000 0.458 423 c N -0.216 118.464 118.600 0.133 0.000 2.673 423 c HA 0.450 5.020 4.570 -0.000 0.000 0.264 423 c C 1.082 175.342 174.090 0.283 0.000 1.304 423 c CA 0.113 56.539 56.329 0.162 0.000 1.727 423 c CB 0.049 42.623 42.510 0.107 0.000 1.932 423 c HN 0.383 nan 8.230 nan 0.000 0.563 424 A N 1.290 124.236 122.820 0.209 0.000 3.216 424 A HA 0.581 4.901 4.320 -0.000 0.000 0.321 424 A C -2.877 174.709 177.584 0.004 0.000 1.042 424 A CA -0.695 51.416 52.037 0.123 0.000 0.838 424 A CB 0.048 19.171 19.000 0.205 0.000 1.136 424 A HN 0.210 nan 8.150 nan 0.000 0.483 425 P HA 0.176 nan 4.420 nan 0.000 0.272 425 P C -0.152 177.061 177.300 -0.145 0.000 1.240 425 P CA -0.354 62.707 63.100 -0.065 0.000 0.791 425 P CB 0.625 32.282 31.700 -0.071 0.000 0.978 426 N N 0.516 119.152 118.700 -0.106 0.000 2.399 426 N HA 0.063 4.803 4.740 -0.000 0.000 0.250 426 N C 1.753 177.170 175.510 -0.156 0.000 1.272 426 N CA 0.096 53.073 53.050 -0.121 0.000 0.928 426 N CB -0.100 38.346 38.487 -0.068 0.000 1.158 426 N HN 0.519 nan 8.380 nan 0.000 0.463 427 E N 0.455 120.551 120.200 -0.174 0.000 2.160 427 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 427 E C 1.094 177.684 176.600 -0.017 0.000 0.991 427 E CA 2.009 58.302 56.400 -0.179 0.000 0.810 427 E CB -1.026 28.588 29.700 -0.142 0.000 0.742 427 E HN 0.842 nan 8.360 nan 0.000 0.466 428 D N -1.646 118.740 120.400 -0.023 0.000 2.317 428 D HA 0.160 4.800 4.640 -0.000 0.000 0.211 428 D C 1.816 178.107 176.300 -0.015 0.000 0.966 428 D CA 1.046 55.043 54.000 -0.005 0.000 0.876 428 D CB 0.068 40.863 40.800 -0.008 0.000 0.927 428 D HN 0.486 nan 8.370 nan 0.000 0.519 429 Q N 0.374 120.152 119.800 -0.037 0.000 2.246 429 Q HA 0.590 4.929 4.340 -0.000 0.000 0.202 429 Q C 1.610 177.571 176.000 -0.066 0.000 0.883 429 Q CA 0.380 56.159 55.803 -0.040 0.000 0.952 429 Q CB -0.286 28.431 28.738 -0.035 0.000 1.078 429 Q HN 0.567 nan 8.270 nan 0.000 0.493 430 G N -2.504 106.260 108.800 -0.061 0.000 2.201 430 G HA2 0.259 4.219 3.960 -0.000 0.000 0.212 430 G HA3 0.259 4.219 3.960 -0.000 0.000 0.212 430 G C 1.196 176.014 174.900 -0.137 0.000 0.994 430 G CA 0.541 45.593 45.100 -0.080 0.000 0.644 430 G HN 2.189 nan 8.290 nan 0.000 0.508 431 G N -0.160 108.504 108.800 -0.226 0.000 2.681 431 G HA2 0.170 4.130 3.960 -0.000 0.000 0.220 431 G HA3 0.170 4.130 3.960 -0.000 0.000 0.220 431 G C -0.155 174.482 174.900 -0.439 0.000 1.353 431 G CA 0.114 44.980 45.100 -0.390 0.000 0.872 431 G HN 0.896 nan 8.290 nan 0.000 0.557 432 K N -0.476 119.649 120.400 -0.458 0.000 2.168 432 K HA 0.491 4.811 4.320 -0.000 0.000 0.258 432 K C -0.012 176.385 176.600 -0.337 0.000 1.010 432 K CA -0.151 55.877 56.287 -0.431 0.000 0.929 432 K CB 0.415 32.536 32.500 -0.631 0.000 0.998 432 K HN 0.443 nan 8.250 nan 0.000 0.479 433 Y N -0.528 119.737 120.300 -0.058 0.000 2.392 433 Y HA 0.011 4.561 4.550 -0.001 0.000 0.323 433 Y C 1.828 177.734 175.900 0.009 0.000 1.291 433 Y CA -0.205 57.882 58.100 -0.022 0.000 1.345 433 Y CB 0.522 38.991 38.460 0.016 0.000 1.320 433 Y HN 0.304 nan 8.280 nan 0.000 0.518 434 V N 1.331 121.311 119.914 0.111 0.000 2.469 434 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 434 V C 1.490 177.713 176.094 0.215 0.000 1.064 434 V CA 1.814 64.128 62.300 0.023 0.000 1.066 434 V CB -0.338 31.329 31.823 -0.259 0.000 0.667 434 V HN 0.691 nan 8.190 nan 0.000 0.461 435 M N -0.832 118.892 119.600 0.207 0.000 2.639 435 M HA 0.147 4.627 4.480 -0.000 0.000 0.220 435 M C 0.253 176.745 176.300 0.320 0.000 1.155 435 M CA -0.504 54.929 55.300 0.221 0.000 1.003 435 M CB -1.432 31.253 32.600 0.141 0.000 1.725 435 M HN 0.390 nan 8.290 nan 0.000 0.489 436 Y N 3.333 123.730 120.300 0.162 0.000 2.511 436 Y HA 0.117 4.667 4.550 0.001 0.000 0.332 436 Y C -1.279 174.567 175.900 -0.090 0.000 1.177 436 Y CA -1.475 56.657 58.100 0.055 0.000 1.422 436 Y CB 0.627 39.102 38.460 0.026 0.000 1.271 436 Y HN 0.090 nan 8.280 nan 0.000 0.550 437 P HA -0.122 nan 4.420 nan 0.000 0.220 437 P C -0.239 176.808 177.300 -0.422 0.000 1.148 437 P CA 1.384 64.006 63.100 -0.798 0.000 0.803 437 P CB 0.273 31.593 31.700 -0.633 0.000 0.782 438 I N 0.317 120.718 120.570 -0.281 0.000 2.353 438 I HA 0.291 4.460 4.170 -0.000 0.000 0.293 438 I C 0.744 176.892 176.117 0.052 0.000 0.992 438 I CA -1.937 59.342 61.300 -0.035 0.000 1.268 438 I CB 0.526 38.583 38.000 0.096 0.000 1.387 438 I HN -0.138 nan 8.210 nan 0.000 0.478 439 A N 5.776 128.592 122.820 -0.006 0.000 2.524 439 A HA 0.409 4.729 4.320 -0.000 0.000 0.250 439 A C 1.324 178.932 177.584 0.040 0.000 1.078 439 A CA 0.441 52.476 52.037 -0.003 0.000 0.761 439 A CB -0.144 18.855 19.000 -0.002 0.000 1.012 439 A HN 0.859 nan 8.150 nan 0.000 0.500 440 V N 3.059 122.995 119.914 0.037 0.000 2.250 440 V HA -0.075 4.045 4.120 -0.000 0.000 0.240 440 V C 1.953 178.067 176.094 0.034 0.000 1.025 440 V CA 4.407 66.722 62.300 0.026 0.000 0.999 440 V CB -1.020 30.813 31.823 0.017 0.000 0.646 440 V HN 2.348 nan 8.190 nan 0.000 0.470 441 S N -4.662 111.063 115.700 0.041 0.000 1.382 441 S HA 0.219 4.689 4.470 -0.000 0.000 0.250 441 S C 2.112 176.736 174.600 0.039 0.000 0.680 441 S CA 1.173 59.400 58.200 0.044 0.000 0.978 441 S CB -1.556 61.673 63.200 0.049 0.000 0.958 441 S HN 2.711 nan 8.310 nan 0.000 0.493 442 G N 2.502 111.326 108.800 0.040 0.000 2.131 442 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.223 442 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.223 442 G C 0.322 175.225 174.900 0.005 0.000 0.990 442 G CA 1.020 46.133 45.100 0.023 0.000 0.671 442 G HN 1.140 nan 8.290 nan 0.000 0.521 443 D N -0.594 119.810 120.400 0.007 0.000 2.366 443 D HA 0.029 4.669 4.640 -0.000 0.000 0.205 443 D C 0.513 176.703 176.300 -0.184 0.000 1.022 443 D CA 0.280 54.228 54.000 -0.087 0.000 0.868 443 D CB -0.146 40.578 40.800 -0.127 0.000 0.953 443 D HN 0.548 nan 8.370 nan 0.000 0.514 444 H N 0.044 119.068 119.070 -0.076 0.000 2.505 444 H HA 0.280 4.836 4.556 -0.000 0.000 0.351 444 H C 1.544 176.805 175.328 -0.112 0.000 1.151 444 H CA 0.464 56.452 56.048 -0.100 0.000 1.339 444 H CB 1.461 31.146 29.762 -0.128 0.000 1.483 444 H HN 0.225 nan 8.280 nan 0.000 0.558 445 E N 2.391 122.582 120.200 -0.015 0.000 2.097 445 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 445 E C 1.435 177.977 176.600 -0.096 0.000 1.000 445 E CA 1.677 58.042 56.400 -0.057 0.000 0.804 445 E CB -0.417 29.249 29.700 -0.056 0.000 0.740 445 E HN 0.565 nan 8.360 nan 0.000 0.454 446 N N 0.590 119.176 118.700 -0.191 0.000 2.409 446 N HA -0.060 4.679 4.740 -0.000 0.000 0.179 446 N C 1.604 176.971 175.510 -0.239 0.000 1.032 446 N CA 0.869 53.695 53.050 -0.374 0.000 0.898 446 N CB -0.404 37.509 38.487 -0.955 0.000 0.971 446 N HN 0.615 nan 8.380 nan 0.000 0.441 447 N N 0.995 119.607 118.700 -0.146 0.000 2.096 447 N HA -0.188 4.552 4.740 -0.000 0.000 0.195 447 N C 1.090 176.563 175.510 -0.062 0.000 1.017 447 N CA 1.172 54.175 53.050 -0.078 0.000 0.870 447 N CB -0.048 38.423 38.487 -0.026 0.000 1.024 447 N HN 0.305 nan 8.380 nan 0.000 0.434 448 K N -0.607 119.753 120.400 -0.066 0.000 2.426 448 K HA 0.120 4.439 4.320 -0.000 0.000 0.193 448 K C 0.138 176.647 176.600 -0.152 0.000 1.028 448 K CA 0.259 56.493 56.287 -0.088 0.000 1.047 448 K CB 0.352 32.818 32.500 -0.056 0.000 0.821 448 K HN 0.118 nan 8.250 nan 0.000 0.513 449 M N 0.158 119.710 119.600 -0.080 0.000 2.528 449 M HA 0.290 4.770 4.480 -0.000 0.000 0.318 449 M C -0.204 176.075 176.300 -0.036 0.000 1.195 449 M CA -0.760 54.520 55.300 -0.033 0.000 1.000 449 M CB 0.573 33.264 32.600 0.151 0.000 1.615 449 M HN -0.213 nan 8.290 nan 0.000 0.469 450 F N 0.611 120.560 119.950 -0.002 0.000 2.396 450 F HA 0.259 4.786 4.527 -0.001 0.000 0.343 450 F C 1.320 176.908 175.800 -0.355 0.000 1.104 450 F CA -0.103 57.848 58.000 -0.081 0.000 1.161 450 F CB 0.831 39.783 39.000 -0.080 0.000 1.146 450 F HN 0.618 nan 8.300 nan 0.000 0.522 451 S N 2.352 117.836 115.700 -0.361 0.000 2.617 451 S HA 0.058 4.528 4.470 -0.000 0.000 0.259 451 S C 0.943 175.355 174.600 -0.313 0.000 1.301 451 S CA -0.685 57.005 58.200 -0.850 0.000 0.984 451 S CB 0.795 63.736 63.200 -0.432 0.000 0.954 451 S HN 0.653 nan 8.310 nan 0.000 0.572 452 Q N -0.145 119.496 119.800 -0.265 0.000 2.224 452 Q HA -0.051 4.289 4.340 -0.000 0.000 0.203 452 Q C 2.446 178.436 176.000 -0.018 0.000 0.970 452 Q CA 1.169 56.915 55.803 -0.095 0.000 0.865 452 Q CB -1.056 27.642 28.738 -0.066 0.000 0.922 452 Q HN 0.827 nan 8.270 nan 0.000 0.445 453 c N 0.198 118.792 118.600 -0.010 0.000 2.432 453 c HA -0.086 4.484 4.570 -0.000 0.000 0.277 453 c C 2.972 177.103 174.090 0.068 0.000 1.249 453 c CA 0.965 57.319 56.329 0.041 0.000 1.725 453 c CB -0.946 41.600 42.510 0.060 0.000 2.028 453 c HN 0.477 nan 8.230 nan 0.000 0.477 454 S N 0.616 116.370 115.700 0.089 0.000 2.356 454 S HA -0.185 4.284 4.470 -0.000 0.000 0.223 454 S C 1.839 176.507 174.600 0.114 0.000 1.032 454 S CA 1.392 59.669 58.200 0.128 0.000 1.005 454 S CB -0.281 63.093 63.200 0.291 0.000 0.867 454 S HN 0.639 nan 8.310 nan 0.000 0.449 455 K N 0.942 121.433 120.400 0.152 0.000 2.032 455 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 455 K C 2.465 179.203 176.600 0.230 0.000 1.048 455 K CA 1.641 58.086 56.287 0.263 0.000 0.927 455 K CB -0.249 32.344 32.500 0.155 0.000 0.712 455 K HN 0.303 nan 8.250 nan 0.000 0.441 456 Q N 1.193 121.080 119.800 0.145 0.000 2.061 456 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 456 Q C 1.871 177.947 176.000 0.127 0.000 0.984 456 Q CA 2.410 58.303 55.803 0.150 0.000 0.846 456 Q CB -0.229 28.565 28.738 0.093 0.000 0.902 456 Q HN 0.120 nan 8.270 nan 0.000 0.421 457 S N 0.169 115.915 115.700 0.077 0.000 2.348 457 S HA -0.087 4.383 4.470 -0.000 0.000 0.221 457 S C 1.925 176.524 174.600 -0.001 0.000 1.033 457 S CA 1.442 59.662 58.200 0.034 0.000 1.010 457 S CB -0.396 62.824 63.200 0.033 0.000 0.891 457 S HN 0.447 nan 8.310 nan 0.000 0.442 458 I N 0.281 120.836 120.570 -0.026 0.000 2.226 458 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 458 I C 2.329 178.356 176.117 -0.151 0.000 1.100 458 I CA 1.299 62.494 61.300 -0.174 0.000 1.374 458 I CB -0.426 37.279 38.000 -0.491 0.000 1.057 458 I HN 0.249 nan 8.210 nan 0.000 0.413 459 Y N 2.451 122.685 120.300 -0.109 0.000 2.114 459 Y HA -0.394 4.156 4.550 -0.001 0.000 0.282 459 Y C 2.690 178.522 175.900 -0.113 0.000 1.165 459 Y CA 2.458 60.536 58.100 -0.036 0.000 1.148 459 Y CB -0.956 37.544 38.460 0.066 0.000 0.972 459 Y HN 0.105 nan 8.280 nan 0.000 0.504 460 K N -0.437 119.849 120.400 -0.190 0.000 2.063 460 K HA -0.170 4.149 4.320 -0.000 0.000 0.208 460 K C 2.108 178.563 176.600 -0.242 0.000 1.048 460 K CA 2.250 58.374 56.287 -0.272 0.000 0.928 460 K CB -1.716 30.695 32.500 -0.147 0.000 0.713 460 K HN 0.549 nan 8.250 nan 0.000 0.442 461 T N 0.791 115.231 114.554 -0.189 0.000 2.668 461 T HA -0.022 4.327 4.350 -0.000 0.000 0.262 461 T C 2.030 176.561 174.700 -0.282 0.000 1.045 461 T CA 1.352 63.330 62.100 -0.203 0.000 1.152 461 T CB -0.315 68.454 68.868 -0.165 0.000 0.864 461 T HN 0.408 nan 8.240 nan 0.000 0.419 462 I N 1.091 121.476 120.570 -0.309 0.000 2.113 462 I HA -0.259 3.910 4.170 -0.000 0.000 0.242 462 I C 2.845 178.747 176.117 -0.358 0.000 1.057 462 I CA 1.444 62.495 61.300 -0.414 0.000 1.314 462 I CB -0.397 37.308 38.000 -0.491 0.000 1.022 462 I HN 0.284 nan 8.210 nan 0.000 0.408 463 E N 0.269 120.335 120.200 -0.222 0.000 2.021 463 E HA -0.288 4.062 4.350 -0.000 0.000 0.200 463 E C 2.248 178.726 176.600 -0.203 0.000 1.015 463 E CA 2.026 58.317 56.400 -0.181 0.000 0.824 463 E CB -0.526 28.970 29.700 -0.340 0.000 0.762 463 E HN 0.391 nan 8.360 nan 0.000 0.454 464 S N -0.142 115.421 115.700 -0.227 0.000 2.469 464 S HA -0.105 4.365 4.470 -0.000 0.000 0.238 464 S C 1.505 175.969 174.600 -0.226 0.000 0.998 464 S CA 1.041 59.124 58.200 -0.195 0.000 0.957 464 S CB 0.170 63.266 63.200 -0.172 0.000 0.764 464 S HN 0.050 nan 8.310 nan 0.000 0.514 465 K N 0.109 120.306 120.400 -0.339 0.000 2.387 465 K HA 0.413 4.732 4.320 -0.000 0.000 0.197 465 K C 2.303 178.502 176.600 -0.668 0.000 1.127 465 K CA 0.847 56.871 56.287 -0.438 0.000 0.950 465 K CB -0.911 31.309 32.500 -0.465 0.000 1.017 465 K HN 0.288 nan 8.250 nan 0.000 0.519 466 A N 2.155 124.435 122.820 -0.901 0.000 1.892 466 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 466 A C 2.095 179.489 177.584 -0.317 0.000 1.188 466 A CA 1.526 52.979 52.037 -0.974 0.000 0.631 466 A CB -0.370 18.370 19.000 -0.434 0.000 0.822 466 A HN 0.194 nan 8.150 nan 0.000 0.447 467 Q N -0.713 118.974 119.800 -0.188 0.000 2.226 467 Q HA -0.183 4.156 4.340 -0.000 0.000 0.204 467 Q C 1.947 177.905 176.000 -0.070 0.000 0.975 467 Q CA 1.652 57.410 55.803 -0.075 0.000 0.866 467 Q CB -0.293 28.413 28.738 -0.052 0.000 0.915 467 Q HN 0.918 nan 8.270 nan 0.000 0.440 468 E N -0.448 119.681 120.200 -0.119 0.000 2.028 468 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 468 E C 1.469 178.049 176.600 -0.032 0.000 0.984 468 E CA 1.667 58.018 56.400 -0.082 0.000 0.800 468 E CB 0.233 29.868 29.700 -0.108 0.000 0.758 468 E HN 0.461 nan 8.360 nan 0.000 0.448 469 c N -0.904 117.698 118.600 0.004 0.000 4.015 469 c HA 0.484 5.054 4.570 -0.000 0.000 0.323 469 c C 0.069 174.325 174.090 0.278 0.000 1.724 469 c CA -1.058 55.335 56.329 0.106 0.000 1.828 469 c CB -0.951 41.607 42.510 0.080 0.000 3.083 469 c HN 0.029 nan 8.230 nan 0.000 0.640 470 F N 3.023 122.969 119.950 -0.008 0.000 2.406 470 F HA 0.588 5.115 4.527 -0.001 0.000 0.327 470 F C 0.785 176.604 175.800 0.032 0.000 1.153 470 F CA 0.065 58.082 58.000 0.028 0.000 1.218 470 F CB 0.384 39.436 39.000 0.085 0.000 1.215 470 F HN 0.353 nan 8.300 nan 0.000 0.570 471 Q N -0.359 119.555 119.800 0.191 0.000 2.633 471 Q HA 0.298 4.638 4.340 -0.000 0.000 0.292 471 Q C -0.986 175.062 176.000 0.079 0.000 1.089 471 Q CA -1.106 54.758 55.803 0.103 0.000 0.811 471 Q CB 2.248 31.018 28.738 0.054 0.000 1.472 471 Q HN 0.563 nan 8.270 nan 0.000 0.464 472 E N 1.195 121.425 120.200 0.048 0.000 2.373 472 E HA 0.058 4.408 4.350 -0.000 0.000 0.267 472 E C -0.638 175.971 176.600 0.015 0.000 1.032 472 E CA -0.174 56.243 56.400 0.030 0.000 0.889 472 E CB 0.814 30.527 29.700 0.021 0.000 0.984 472 E HN 0.271 nan 8.360 nan 0.000 0.425 473 R N 2.430 122.932 120.500 0.004 0.000 2.522 473 R HA 0.046 4.386 4.340 -0.000 0.000 0.284 473 R C -0.497 175.802 176.300 -0.001 0.000 1.032 473 R CA 0.072 56.170 56.100 -0.003 0.000 1.049 473 R CB 0.558 30.852 30.300 -0.010 0.000 0.956 473 R HN 0.408 nan 8.270 nan 0.000 0.422 474 S N 0.000 115.700 115.700 -0.001 0.000 2.498 474 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 474 S CA 0.000 58.201 58.200 0.001 0.000 1.107 474 S CB 0.000 63.201 63.200 0.002 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517