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 3kmc_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 XNSHGGVcPK 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 0.000 177.341 177.300 0.068 0.000 1.155 218 P CA 0.000 63.136 63.100 0.061 0.000 0.800 218 P CB 0.000 31.628 31.700 -0.120 0.000 0.726 219 D N 3.265 123.728 120.400 0.105 0.000 2.411 219 D HA 0.199 4.840 4.640 0.001 0.000 0.225 219 D C -1.327 174.952 176.300 -0.035 0.000 1.156 219 D CA -2.166 51.867 54.000 0.054 0.000 0.874 219 D CB 1.257 42.116 40.800 0.098 0.000 1.034 219 D HN 0.034 nan 8.370 nan 0.000 0.502 220 P HA -0.116 nan 4.420 nan 0.000 0.225 220 P C 1.288 178.564 177.300 -0.040 0.000 1.148 220 P CA 0.653 63.709 63.100 -0.075 0.000 0.779 220 P CB 0.208 31.878 31.700 -0.050 0.000 0.780 221 M N -0.941 118.655 119.600 -0.007 0.000 2.506 221 M HA 0.039 4.520 4.480 0.001 0.000 0.260 221 M C 0.859 177.181 176.300 0.037 0.000 1.104 221 M CA 1.112 56.420 55.300 0.012 0.000 1.112 221 M CB -0.389 32.223 32.600 0.019 0.000 1.401 221 M HN -0.054 nan 8.290 nan 0.000 0.473 222 K N 1.435 121.869 120.400 0.056 0.000 3.301 222 K HA 0.137 4.458 4.320 0.001 0.000 0.170 222 K C 0.195 176.925 176.600 0.216 0.000 1.061 222 K CA -0.066 56.304 56.287 0.138 0.000 0.807 222 K CB 0.309 32.887 32.500 0.130 0.000 0.889 222 K HN 0.106 nan 8.250 nan 0.000 0.564 223 N N -0.941 117.806 118.700 0.080 0.000 2.171 223 N HA 0.008 4.749 4.740 0.001 0.000 0.212 223 N C -0.439 175.111 175.510 0.067 0.000 1.184 223 N CA -0.171 52.809 53.050 -0.116 0.000 0.888 223 N CB 0.762 38.865 38.487 -0.640 0.000 1.038 223 N HN -0.150 nan 8.380 nan 0.000 0.517 224 T N 0.651 115.221 114.554 0.027 0.000 2.792 224 T HA 0.295 4.645 4.350 0.001 0.000 0.280 224 T C -0.839 173.603 174.700 -0.429 0.000 0.990 224 T CA -0.632 61.374 62.100 -0.156 0.000 0.960 224 T CB 1.621 70.440 68.868 -0.081 0.000 0.939 224 T HN 0.258 nan 8.240 nan 0.000 0.439 225 c N 5.984 124.173 118.600 -0.685 0.000 2.256 225 c HA 0.404 4.974 4.570 0.001 0.000 0.333 225 c C 0.292 174.226 174.090 -0.260 0.000 1.183 225 c CA -1.012 54.898 56.329 -0.698 0.000 1.692 225 c CB -1.376 40.643 42.510 -0.819 0.000 2.274 225 c HN 0.635 nan 8.230 nan 0.000 0.509 226 K N 5.695 126.004 120.400 -0.152 0.000 2.350 226 K HA 0.432 4.753 4.320 0.001 0.000 0.279 226 K C -0.325 176.254 176.600 -0.036 0.000 1.027 226 K CA 0.201 56.447 56.287 -0.068 0.000 0.969 226 K CB 0.702 33.179 32.500 -0.037 0.000 0.954 226 K HN 0.725 nan 8.250 nan 0.000 0.474 227 L N 2.852 124.073 121.223 -0.003 0.000 2.346 227 L HA 0.442 4.782 4.340 0.001 0.000 0.274 227 L C -0.322 176.586 176.870 0.064 0.000 1.007 227 L CA -1.425 53.439 54.840 0.041 0.000 0.818 227 L CB 1.322 43.419 42.059 0.063 0.000 1.284 227 L HN 0.294 nan 8.230 nan 0.000 0.424 228 L N 3.322 124.601 121.223 0.093 0.000 2.264 228 L HA 0.531 4.872 4.340 0.001 0.000 0.289 228 L C -0.680 176.297 176.870 0.179 0.000 1.044 228 L CA -0.050 54.857 54.840 0.111 0.000 0.807 228 L CB 1.491 43.608 42.059 0.097 0.000 1.192 228 L HN 0.301 nan 8.230 nan 0.000 0.425 229 V N 6.129 126.147 119.914 0.173 0.000 2.398 229 V HA 0.529 4.650 4.120 0.001 0.000 0.286 229 V C -0.396 175.823 176.094 0.208 0.000 1.026 229 V CA -0.575 61.865 62.300 0.233 0.000 0.868 229 V CB 1.895 33.824 31.823 0.176 0.000 0.982 229 V HN 0.559 nan 8.190 nan 0.000 0.443 230 V N 4.186 124.241 119.914 0.235 0.000 2.448 230 V HA 0.758 4.879 4.120 0.001 0.000 0.295 230 V C 0.256 176.436 176.094 0.143 0.000 1.025 230 V CA -0.625 61.800 62.300 0.207 0.000 0.859 230 V CB 1.723 33.727 31.823 0.303 0.000 0.988 230 V HN 0.944 nan 8.190 nan 0.000 0.431 231 A N 3.752 126.646 122.820 0.124 0.000 2.258 231 A HA 0.710 5.031 4.320 0.001 0.000 0.316 231 A C -0.113 177.604 177.584 0.222 0.000 1.279 231 A CA -0.664 51.426 52.037 0.088 0.000 0.876 231 A CB 0.415 19.476 19.000 0.101 0.000 1.170 231 A HN 0.918 nan 8.150 nan 0.000 0.520 232 D N 1.477 122.025 120.400 0.247 0.000 2.414 232 D HA -0.020 4.621 4.640 0.001 0.000 0.251 232 D C 1.370 177.813 176.300 0.239 0.000 1.252 232 D CA 0.141 54.288 54.000 0.245 0.000 0.999 232 D CB 0.058 40.982 40.800 0.207 0.000 1.093 232 D HN 0.695 nan 8.370 nan 0.000 0.515 233 H N -0.084 119.104 119.070 0.197 0.000 2.422 233 H HA -0.072 4.485 4.556 0.001 0.000 0.298 233 H C 1.403 176.871 175.328 0.232 0.000 1.098 233 H CA 1.151 57.312 56.048 0.187 0.000 1.315 233 H CB -0.090 29.740 29.762 0.113 0.000 1.382 233 H HN 0.366 nan 8.280 nan 0.000 0.523 234 R N -0.296 120.014 120.500 -0.318 0.000 2.066 234 R HA -0.055 4.285 4.340 0.001 0.000 0.232 234 R C 2.383 178.809 176.300 0.210 0.000 1.131 234 R CA 1.372 57.482 56.100 0.017 0.000 0.955 234 R CB -0.494 29.832 30.300 0.043 0.000 0.851 234 R HN 0.249 nan 8.270 nan 0.000 0.432 235 F N 0.654 120.672 119.950 0.114 0.000 2.102 235 F HA -0.273 4.254 4.527 0.001 0.000 0.298 235 F C 2.291 178.113 175.800 0.036 0.000 1.105 235 F CA 1.412 59.476 58.000 0.106 0.000 1.239 235 F CB -0.380 38.708 39.000 0.147 0.000 0.991 235 F HN -0.043 nan 8.300 nan 0.000 0.474 236 Y N 1.201 121.596 120.300 0.160 0.000 2.081 236 Y HA -0.309 4.242 4.550 0.001 0.000 0.280 236 Y C 2.824 178.643 175.900 -0.135 0.000 1.163 236 Y CA 2.492 60.622 58.100 0.050 0.000 1.135 236 Y CB -0.734 37.784 38.460 0.097 0.000 0.970 236 Y HN 0.075 nan 8.280 nan 0.000 0.498 237 R N -1.385 119.014 120.500 -0.168 0.000 2.070 237 R HA -0.204 4.136 4.340 0.001 0.000 0.233 237 R C 1.967 177.872 176.300 -0.658 0.000 1.137 237 R CA 2.207 58.031 56.100 -0.459 0.000 0.945 237 R CB -0.656 29.325 30.300 -0.532 0.000 0.845 237 R HN 0.430 nan 8.270 nan 0.000 0.430 238 Y N -0.784 119.262 120.300 -0.422 0.000 2.314 238 Y HA 0.048 4.599 4.550 0.002 0.000 0.294 238 Y C 2.278 177.702 175.900 -0.794 0.000 1.119 238 Y CA 0.708 58.397 58.100 -0.685 0.000 1.179 238 Y CB 0.097 37.887 38.460 -1.118 0.000 1.025 238 Y HN 0.024 nan 8.280 nan 0.000 0.541 239 M N -1.479 117.652 119.600 -0.782 0.000 2.552 239 M HA 0.219 4.700 4.480 0.001 0.000 0.264 239 M C 2.022 177.951 176.300 -0.619 0.000 1.159 239 M CA 1.085 55.848 55.300 -0.895 0.000 1.176 239 M CB -1.034 30.537 32.600 -1.715 0.000 1.327 239 M HN 0.293 nan 8.290 nan 0.000 0.481 240 G N -0.165 108.316 108.800 -0.532 0.000 3.042 240 G HA2 0.168 4.129 3.960 0.001 0.000 0.212 240 G HA3 0.168 4.129 3.960 0.001 0.000 0.212 240 G C 0.989 175.645 174.900 -0.407 0.000 1.166 240 G CA 0.601 45.489 45.100 -0.354 0.000 0.767 240 G HN 0.590 nan 8.290 nan 0.000 0.546 241 R N -0.274 119.974 120.500 -0.420 0.000 3.502 241 R HA -0.030 4.311 4.340 0.001 0.000 0.266 241 R C 1.874 177.933 176.300 -0.402 0.000 1.077 241 R CA 1.744 57.633 56.100 -0.352 0.000 0.718 241 R CB -2.691 27.472 30.300 -0.229 0.000 1.120 241 R HN 2.221 nan 8.270 nan 0.000 0.457 242 G N -2.031 106.369 108.800 -0.666 0.000 2.153 242 G HA2 -0.244 3.717 3.960 0.001 0.000 0.252 242 G HA3 -0.244 3.717 3.960 0.001 0.000 0.252 242 G C -0.078 174.430 174.900 -0.653 0.000 0.994 242 G CA 0.716 45.362 45.100 -0.757 0.000 0.698 242 G HN 1.224 nan 8.290 nan 0.000 0.521 243 E N -0.844 118.987 120.200 -0.614 0.000 2.210 243 E HA 0.455 4.805 4.350 0.001 0.000 0.266 243 E C 0.809 177.408 176.600 -0.001 0.000 0.883 243 E CA -0.594 55.698 56.400 -0.180 0.000 0.761 243 E CB 1.807 31.445 29.700 -0.104 0.000 1.156 243 E HN 0.244 nan 8.360 nan 0.000 0.412 244 E N 1.622 121.970 120.200 0.246 0.000 2.072 244 E HA -0.183 4.168 4.350 0.001 0.000 0.191 244 E C 1.620 178.314 176.600 0.157 0.000 0.985 244 E CA 1.662 58.235 56.400 0.288 0.000 0.801 244 E CB 0.207 30.035 29.700 0.214 0.000 0.750 244 E HN 0.558 nan 8.360 nan 0.000 0.452 245 S N -0.283 115.474 115.700 0.096 0.000 2.368 245 S HA -0.156 4.315 4.470 0.001 0.000 0.225 245 S C 2.111 176.751 174.600 0.068 0.000 1.030 245 S CA 1.661 59.903 58.200 0.069 0.000 0.999 245 S CB -0.753 62.474 63.200 0.045 0.000 0.844 245 S HN 0.173 nan 8.310 nan 0.000 0.459 246 T N 2.137 116.718 114.554 0.044 0.000 2.777 246 T HA -0.065 4.286 4.350 0.001 0.000 0.266 246 T C 2.019 176.777 174.700 0.096 0.000 1.040 246 T CA 1.860 63.983 62.100 0.037 0.000 1.141 246 T CB -0.955 67.891 68.868 -0.037 0.000 0.868 246 T HN 0.565 nan 8.240 nan 0.000 0.444 247 T N 2.216 116.840 114.554 0.116 0.000 2.674 247 T HA -0.143 4.208 4.350 0.001 0.000 0.265 247 T C 2.544 177.397 174.700 0.254 0.000 1.039 247 T CA 1.999 64.248 62.100 0.248 0.000 1.150 247 T CB -0.801 68.271 68.868 0.339 0.000 0.864 247 T HN 0.694 nan 8.240 nan 0.000 0.427 248 T N 1.154 115.810 114.554 0.171 0.000 2.821 248 T HA -0.096 4.255 4.350 0.001 0.000 0.267 248 T C 1.922 176.678 174.700 0.093 0.000 1.046 248 T CA 1.091 63.258 62.100 0.112 0.000 1.139 248 T CB -0.444 68.476 68.868 0.086 0.000 0.871 248 T HN 0.146 nan 8.240 nan 0.000 0.454 249 N N 0.694 119.453 118.700 0.099 0.000 2.120 249 N HA -0.067 4.674 4.740 0.001 0.000 0.188 249 N C 1.500 177.053 175.510 0.072 0.000 1.024 249 N CA 1.346 54.436 53.050 0.068 0.000 0.852 249 N CB -0.742 37.781 38.487 0.060 0.000 1.003 249 N HN 0.582 nan 8.380 nan 0.000 0.424 250 Y N 1.580 121.900 120.300 0.033 0.000 2.128 250 Y HA -0.123 4.428 4.550 0.001 0.000 0.284 250 Y C 2.157 178.050 175.900 -0.013 0.000 1.154 250 Y CA 1.507 59.634 58.100 0.045 0.000 1.149 250 Y CB -0.420 38.115 38.460 0.126 0.000 0.976 250 Y HN -0.017 nan 8.280 nan 0.000 0.505 251 L N -0.704 120.603 121.223 0.141 0.000 2.056 251 L HA -0.195 4.145 4.340 0.001 0.000 0.207 251 L C 2.418 179.211 176.870 -0.129 0.000 1.078 251 L CA 1.294 56.062 54.840 -0.120 0.000 0.749 251 L CB -0.567 41.345 42.059 -0.244 0.000 0.901 251 L HN 0.239 nan 8.230 nan 0.000 0.433 252 I N -0.202 120.332 120.570 -0.059 0.000 2.163 252 I HA -0.289 3.882 4.170 0.001 0.000 0.243 252 I C 2.556 178.633 176.117 -0.066 0.000 1.085 252 I CA 1.480 62.752 61.300 -0.046 0.000 1.347 252 I CB -0.249 37.742 38.000 -0.016 0.000 1.044 252 I HN 0.274 nan 8.210 nan 0.000 0.408 253 E N 0.437 120.580 120.200 -0.094 0.000 2.106 253 E HA -0.219 4.132 4.350 0.001 0.000 0.192 253 E C 2.257 178.778 176.600 -0.133 0.000 0.984 253 E CA 1.005 57.339 56.400 -0.109 0.000 0.806 253 E CB -0.158 29.466 29.700 -0.127 0.000 0.750 253 E HN 0.472 nan 8.360 nan 0.000 0.458 254 L N 1.218 122.318 121.223 -0.205 0.000 1.989 254 L HA -0.205 4.136 4.340 0.001 0.000 0.211 254 L C 2.258 179.098 176.870 -0.050 0.000 1.071 254 L CA 1.141 55.885 54.840 -0.158 0.000 0.749 254 L CB -0.122 41.815 42.059 -0.203 0.000 0.890 254 L HN 0.100 nan 8.230 nan 0.000 0.431 255 I N 0.195 120.735 120.570 -0.050 0.000 2.286 255 I HA -0.295 3.875 4.170 0.001 0.000 0.248 255 I C 2.202 178.319 176.117 0.000 0.000 1.115 255 I CA 1.762 63.057 61.300 -0.008 0.000 1.392 255 I CB -1.442 36.551 38.000 -0.013 0.000 1.065 255 I HN 0.462 nan 8.210 nan 0.000 0.418 256 D N 0.833 121.225 120.400 -0.014 0.000 2.117 256 D HA -0.172 4.469 4.640 0.001 0.000 0.198 256 D C 2.364 178.671 176.300 0.012 0.000 0.982 256 D CA 1.271 55.269 54.000 -0.003 0.000 0.828 256 D CB 0.116 40.907 40.800 -0.015 0.000 0.967 256 D HN 0.185 nan 8.370 nan 0.000 0.464 257 R N -0.266 120.235 120.500 0.001 0.000 2.092 257 R HA -0.038 4.303 4.340 0.001 0.000 0.231 257 R C 2.409 178.742 176.300 0.056 0.000 1.119 257 R CA 0.953 57.062 56.100 0.015 0.000 0.970 257 R CB -0.285 30.011 30.300 -0.008 0.000 0.864 257 R HN 0.164 nan 8.270 nan 0.000 0.440 258 V N 1.515 121.477 119.914 0.079 0.000 2.343 258 V HA -0.245 3.876 4.120 0.001 0.000 0.247 258 V C 1.921 178.158 176.094 0.237 0.000 1.051 258 V CA 2.124 64.523 62.300 0.164 0.000 1.036 258 V CB -0.530 31.386 31.823 0.156 0.000 0.654 258 V HN 0.299 nan 8.190 nan 0.000 0.451 259 D N 0.329 120.811 120.400 0.136 0.000 2.133 259 D HA -0.224 4.417 4.640 0.001 0.000 0.195 259 D C 1.740 178.141 176.300 0.168 0.000 0.997 259 D CA 1.530 55.613 54.000 0.138 0.000 0.840 259 D CB -0.182 40.653 40.800 0.058 0.000 0.947 259 D HN 0.413 nan 8.370 nan 0.000 0.452 260 D N -0.341 120.125 120.400 0.109 0.000 2.149 260 D HA -0.136 4.505 4.640 0.001 0.000 0.198 260 D C 2.228 178.580 176.300 0.086 0.000 0.990 260 D CA 0.639 54.686 54.000 0.078 0.000 0.839 260 D CB -0.227 40.597 40.800 0.040 0.000 0.948 260 D HN 0.410 nan 8.370 nan 0.000 0.460 261 I N -0.256 120.378 120.570 0.107 0.000 2.202 261 I HA -0.288 3.883 4.170 0.001 0.000 0.242 261 I C 2.145 178.301 176.117 0.065 0.000 1.091 261 I CA 0.972 62.296 61.300 0.041 0.000 1.368 261 I CB -0.277 37.711 38.000 -0.019 0.000 1.058 261 I HN -0.025 nan 8.210 nan 0.000 0.410 262 Y N 0.519 120.913 120.300 0.157 0.000 2.114 262 Y HA -0.211 4.340 4.550 0.001 0.000 0.284 262 Y C 2.831 178.853 175.900 0.203 0.000 1.143 262 Y CA 1.529 59.774 58.100 0.243 0.000 1.135 262 Y CB -0.423 38.135 38.460 0.162 0.000 0.980 262 Y HN -0.033 nan 8.280 nan 0.000 0.499 263 R N 0.329 121.004 120.500 0.293 0.000 2.105 263 R HA -0.164 4.176 4.340 0.001 0.000 0.239 263 R C 1.524 177.882 176.300 0.095 0.000 1.135 263 R CA 1.504 57.719 56.100 0.191 0.000 0.967 263 R CB -0.183 30.191 30.300 0.122 0.000 0.861 263 R HN 0.382 nan 8.270 nan 0.000 0.442 264 N N -0.096 118.628 118.700 0.040 0.000 2.494 264 N HA -0.045 4.696 4.740 0.001 0.000 0.182 264 N C -0.228 175.213 175.510 -0.115 0.000 1.076 264 N CA 0.586 53.620 53.050 -0.026 0.000 0.908 264 N CB 0.313 38.787 38.487 -0.022 0.000 0.967 264 N HN 0.090 nan 8.380 nan 0.000 0.449 265 T N 1.156 115.577 114.554 -0.222 0.000 2.814 265 T HA 0.347 4.698 4.350 0.001 0.000 0.297 265 T C 0.231 174.532 174.700 -0.664 0.000 0.956 265 T CA -0.431 61.339 62.100 -0.551 0.000 1.123 265 T CB 1.422 69.687 68.868 -1.005 0.000 0.902 265 T HN 0.063 nan 8.240 nan 0.000 0.528 266 A N 3.341 125.872 122.820 -0.481 0.000 2.366 266 A HA 0.373 4.694 4.320 0.001 0.000 0.322 266 A C 0.627 178.004 177.584 -0.346 0.000 1.397 266 A CA -0.856 51.008 52.037 -0.288 0.000 0.984 266 A CB -0.186 18.733 19.000 -0.135 0.000 1.149 266 A HN 1.102 nan 8.150 nan 0.000 0.540 267 W N 1.146 122.495 121.300 0.082 0.000 2.392 267 W HA -0.116 4.544 4.660 0.001 0.000 0.279 267 W C 1.320 177.631 176.519 -0.346 0.000 1.225 267 W CA 1.258 58.590 57.345 -0.021 0.000 1.233 267 W CB 0.161 29.735 29.460 0.191 0.000 1.122 267 W HN 0.822 nan 8.180 nan 0.000 0.561 268 D N -1.522 118.679 120.400 -0.333 0.000 2.369 268 D HA -0.046 4.595 4.640 0.001 0.000 0.211 268 D C 0.428 176.582 176.300 -0.244 0.000 1.077 268 D CA 0.217 53.865 54.000 -0.587 0.000 0.842 268 D CB -0.939 39.416 40.800 -0.743 0.000 0.947 268 D HN 0.077 nan 8.370 nan 0.000 0.509 269 N N -0.436 118.172 118.700 -0.155 0.000 2.782 269 N HA -0.189 4.552 4.740 0.001 0.000 0.251 269 N C 0.275 175.747 175.510 -0.064 0.000 1.101 269 N CA 0.974 53.962 53.050 -0.103 0.000 0.764 269 N CB -1.109 37.325 38.487 -0.089 0.000 1.122 269 N HN 0.553 nan 8.380 nan 0.000 0.561 270 A N -0.203 122.592 122.820 -0.043 0.000 2.677 270 A HA 0.738 5.058 4.320 0.001 0.000 0.197 270 A C 1.399 179.002 177.584 0.032 0.000 1.471 270 A CA 0.683 52.719 52.037 -0.002 0.000 1.527 270 A CB -0.452 18.553 19.000 0.009 0.000 1.695 270 A HN 0.187 nan 8.150 nan 0.000 0.557 271 G N -1.206 107.645 108.800 0.084 0.000 3.159 271 G HA2 0.349 4.309 3.960 0.001 0.000 0.232 271 G HA3 0.349 4.309 3.960 0.001 0.000 0.232 271 G C -0.240 174.766 174.900 0.178 0.000 1.116 271 G CA -0.009 45.154 45.100 0.106 0.000 0.767 271 G HN 0.255 nan 8.290 nan 0.000 0.547 272 F N 3.108 123.118 119.950 0.099 0.000 2.605 272 F HA 0.414 4.942 4.527 0.001 0.000 0.352 272 F C 0.846 176.827 175.800 0.303 0.000 1.236 272 F CA -0.656 57.483 58.000 0.232 0.000 1.267 272 F CB -0.140 39.003 39.000 0.238 0.000 1.632 272 F HN 0.093 nan 8.300 nan 0.000 0.639 273 K N 0.938 121.436 120.400 0.163 0.000 2.469 273 K HA 0.828 5.149 4.320 0.001 0.000 0.268 273 K C 0.322 177.024 176.600 0.170 0.000 1.027 273 K CA -0.703 55.697 56.287 0.188 0.000 0.893 273 K CB 1.551 34.075 32.500 0.040 0.000 1.460 273 K HN 0.250 nan 8.250 nan 0.000 0.449 274 G N -0.454 108.444 108.800 0.163 0.000 2.141 274 G HA2 -0.224 3.737 3.960 0.001 0.000 0.231 274 G HA3 -0.224 3.737 3.960 0.001 0.000 0.231 274 G C -1.028 173.864 174.900 -0.012 0.000 0.984 274 G CA 0.001 45.124 45.100 0.039 0.000 0.660 274 G HN 0.428 nan 8.290 nan 0.000 0.525 275 Y N 0.815 121.288 120.300 0.288 0.000 2.327 275 Y HA 0.544 5.095 4.550 0.001 0.000 0.336 275 Y C 1.120 177.264 175.900 0.407 0.000 1.035 275 Y CA 0.898 59.245 58.100 0.412 0.000 1.165 275 Y CB 1.680 40.514 38.460 0.624 0.000 1.181 275 Y HN 0.411 nan 8.280 nan 0.000 0.494 276 G N 2.528 111.520 108.800 0.321 0.000 2.846 276 G HA2 0.663 4.624 3.960 0.001 0.000 0.299 276 G HA3 0.663 4.624 3.960 0.001 0.000 0.299 276 G C -1.549 173.361 174.900 0.016 0.000 1.242 276 G CA -0.901 44.310 45.100 0.185 0.000 0.800 276 G HN 0.637 nan 8.290 nan 0.000 0.538 277 I N -3.018 117.524 120.570 -0.047 0.000 2.828 277 I HA 0.834 5.005 4.170 0.001 0.000 0.302 277 I C -1.134 174.950 176.117 -0.055 0.000 1.101 277 I CA -0.949 60.297 61.300 -0.091 0.000 1.031 277 I CB 2.520 40.432 38.000 -0.146 0.000 1.231 277 I HN 0.447 nan 8.210 nan 0.000 0.427 278 Q N 3.920 123.688 119.800 -0.054 0.000 2.340 278 Q HA 0.556 4.897 4.340 0.001 0.000 0.276 278 Q C -1.430 174.559 176.000 -0.018 0.000 1.048 278 Q CA -0.799 54.986 55.803 -0.030 0.000 0.832 278 Q CB 3.401 32.121 28.738 -0.028 0.000 1.373 278 Q HN 0.653 nan 8.270 nan 0.000 0.409 279 I N 1.780 122.348 120.570 -0.004 0.000 2.556 279 I HA -0.028 4.142 4.170 0.001 0.000 0.284 279 I C 1.363 177.486 176.117 0.010 0.000 1.114 279 I CA 0.502 61.809 61.300 0.012 0.000 1.418 279 I CB 0.690 38.699 38.000 0.015 0.000 1.394 279 I HN 0.804 nan 8.210 nan 0.000 0.552 280 E N 4.743 124.953 120.200 0.016 0.000 2.127 280 E HA 0.014 4.365 4.350 0.001 0.000 0.191 280 E C 0.454 177.067 176.600 0.023 0.000 0.964 280 E CA 0.405 56.813 56.400 0.013 0.000 0.832 280 E CB 0.567 30.273 29.700 0.010 0.000 0.790 280 E HN 0.690 nan 8.360 nan 0.000 0.465 281 Q N 0.216 120.038 119.800 0.036 0.000 2.391 281 Q HA 0.389 4.729 4.340 0.001 0.000 0.279 281 Q C -1.776 174.261 176.000 0.060 0.000 1.028 281 Q CA -0.588 55.241 55.803 0.044 0.000 0.836 281 Q CB 1.718 30.482 28.738 0.044 0.000 1.414 281 Q HN 0.126 nan 8.270 nan 0.000 0.397 282 I N 3.081 123.686 120.570 0.059 0.000 2.382 282 I HA 0.466 4.637 4.170 0.001 0.000 0.286 282 I C -0.364 175.801 176.117 0.080 0.000 1.002 282 I CA -0.663 60.679 61.300 0.070 0.000 1.135 282 I CB 1.685 39.716 38.000 0.052 0.000 1.288 282 I HN 0.473 nan 8.210 nan 0.000 0.448 283 R N 6.714 127.277 120.500 0.106 0.000 2.265 283 R HA 0.651 4.992 4.340 0.001 0.000 0.319 283 R C -1.357 175.011 176.300 0.113 0.000 1.006 283 R CA -0.485 55.682 56.100 0.112 0.000 0.880 283 R CB 0.914 31.304 30.300 0.151 0.000 1.077 283 R HN 0.550 nan 8.270 nan 0.000 0.454 284 I N 6.136 126.751 120.570 0.075 0.000 2.382 284 I HA 0.227 4.398 4.170 0.001 0.000 0.286 284 I C -0.573 175.529 176.117 -0.025 0.000 1.002 284 I CA -0.334 60.996 61.300 0.049 0.000 1.135 284 I CB 1.730 39.753 38.000 0.037 0.000 1.288 284 I HN 0.437 nan 8.210 nan 0.000 0.448 285 L N 7.196 128.431 121.223 0.019 0.000 2.270 285 L HA 0.413 4.754 4.340 0.001 0.000 0.286 285 L C 1.207 178.006 176.870 -0.118 0.000 1.059 285 L CA -0.437 54.399 54.840 -0.007 0.000 0.839 285 L CB 0.483 42.602 42.059 0.100 0.000 1.221 285 L HN 0.622 nan 8.230 nan 0.000 0.431 286 K N 1.026 121.233 120.400 -0.322 0.000 2.217 286 K HA -0.003 4.317 4.320 0.001 0.000 0.202 286 K C 0.715 177.245 176.600 -0.118 0.000 1.051 286 K CA 0.623 56.566 56.287 -0.573 0.000 0.952 286 K CB 0.197 32.319 32.500 -0.629 0.000 0.736 286 K HN 0.703 nan 8.250 nan 0.000 0.453 287 S N 0.122 115.790 115.700 -0.054 0.000 2.627 287 S HA 0.481 4.952 4.470 0.001 0.000 0.283 287 S C -3.030 171.492 174.600 -0.129 0.000 1.127 287 S CA -1.964 56.211 58.200 -0.042 0.000 0.863 287 S CB 2.148 65.309 63.200 -0.065 0.000 1.121 287 S HN -0.262 nan 8.310 nan 0.000 0.479 288 P HA 0.234 nan 4.420 nan 0.000 0.268 288 P C -0.958 176.206 177.300 -0.228 0.000 1.208 288 P CA -0.117 62.667 63.100 -0.527 0.000 0.777 288 P CB 0.242 31.594 31.700 -0.580 0.000 0.875 289 Q N 1.820 121.514 119.800 -0.178 0.000 2.295 289 Q HA 0.091 4.431 4.340 0.001 0.000 0.259 289 Q C -0.419 175.489 176.000 -0.152 0.000 0.976 289 Q CA 0.291 55.954 55.803 -0.232 0.000 0.923 289 Q CB 0.018 28.456 28.738 -0.499 0.000 1.185 289 Q HN 0.297 nan 8.270 nan 0.000 0.410 290 E N 2.346 122.469 120.200 -0.129 0.000 2.344 290 E HA 0.271 4.622 4.350 0.001 0.000 0.270 290 E C -0.613 175.954 176.600 -0.055 0.000 1.021 290 E CA -0.277 56.079 56.400 -0.075 0.000 0.887 290 E CB 0.820 30.484 29.700 -0.060 0.000 0.997 290 E HN 0.555 nan 8.360 nan 0.000 0.429 291 V N 0.094 119.998 119.914 -0.017 0.000 2.864 291 V HA 0.492 4.613 4.120 0.001 0.000 0.314 291 V C -0.340 175.761 176.094 0.011 0.000 1.073 291 V CA -1.250 61.056 62.300 0.010 0.000 0.956 291 V CB 1.766 33.616 31.823 0.046 0.000 1.023 291 V HN 0.475 nan 8.190 nan 0.000 0.435 292 K N 2.328 122.737 120.400 0.016 0.000 2.202 292 K HA 0.460 4.781 4.320 0.001 0.000 0.264 292 K C -2.581 174.028 176.600 0.016 0.000 1.010 292 K CA -1.499 54.796 56.287 0.014 0.000 0.940 292 K CB 0.521 33.031 32.500 0.016 0.000 0.983 292 K HN 0.554 nan 8.250 nan 0.000 0.475 293 P HA -0.051 nan 4.420 nan 0.000 0.261 293 P C 0.489 177.798 177.300 0.015 0.000 1.183 293 P CA 0.874 63.983 63.100 0.015 0.000 0.761 293 P CB 0.536 32.243 31.700 0.012 0.000 0.785 294 G N 1.738 110.549 108.800 0.018 0.000 2.253 294 G HA2 -0.270 3.691 3.960 0.001 0.000 0.251 294 G HA3 -0.270 3.691 3.960 0.001 0.000 0.251 294 G C 0.232 175.129 174.900 -0.006 0.000 0.998 294 G CA 0.017 45.125 45.100 0.014 0.000 0.621 294 G HN 0.648 nan 8.290 nan 0.000 0.524 295 E N 1.282 121.483 120.200 0.001 0.000 2.331 295 E HA 0.524 4.875 4.350 0.001 0.000 0.272 295 E C 0.344 176.946 176.600 0.003 0.000 1.036 295 E CA -0.370 56.031 56.400 0.001 0.000 0.864 295 E CB 0.373 30.091 29.700 0.030 0.000 1.035 295 E HN 0.563 nan 8.360 nan 0.000 0.408 296 K N 3.063 123.458 120.400 -0.009 0.000 2.385 296 K HA 0.462 4.783 4.320 0.001 0.000 0.248 296 K C -0.958 175.770 176.600 0.213 0.000 0.955 296 K CA -0.967 55.344 56.287 0.040 0.000 0.816 296 K CB 2.055 34.440 32.500 -0.192 0.000 1.250 296 K HN 0.462 nan 8.250 nan 0.000 0.434 297 H N 1.734 120.941 119.070 0.229 0.000 3.029 297 H HA 0.030 4.587 4.556 0.001 0.000 0.358 297 H C -0.219 175.297 175.328 0.314 0.000 1.129 297 H CA -0.719 55.467 56.048 0.230 0.000 1.230 297 H CB 1.240 31.062 29.762 0.100 0.000 1.827 297 H HN 0.844 nan 8.280 nan 0.000 0.530 298 Y N 3.342 123.620 120.300 -0.036 0.000 2.365 298 Y HA -0.160 4.390 4.550 0.001 0.000 0.287 298 Y C 1.070 177.105 175.900 0.226 0.000 1.162 298 Y CA 1.761 59.822 58.100 -0.066 0.000 1.260 298 Y CB -0.301 38.079 38.460 -0.134 0.000 0.976 298 Y HN 0.354 nan 8.280 nan 0.000 0.548 299 N N 0.864 119.536 118.700 -0.046 0.000 2.235 299 N HA 0.093 4.834 4.740 0.001 0.000 0.209 299 N C 0.166 175.848 175.510 0.288 0.000 1.122 299 N CA -0.070 53.051 53.050 0.119 0.000 0.845 299 N CB -0.220 38.191 38.487 -0.126 0.000 1.004 299 N HN 0.570 nan 8.380 nan 0.000 0.499 300 M N -1.639 118.173 119.600 0.353 0.000 2.207 300 M HA 0.321 4.802 4.480 0.001 0.000 0.311 300 M C 1.249 177.720 176.300 0.285 0.000 1.127 300 M CA 0.090 55.534 55.300 0.240 0.000 1.181 300 M CB 0.772 33.528 32.600 0.259 0.000 1.409 300 M HN -0.080 nan 8.290 nan 0.000 0.461 301 A N 1.694 124.578 122.820 0.107 0.000 1.858 301 A HA 0.077 4.398 4.320 0.001 0.000 0.216 301 A C 1.482 179.205 177.584 0.231 0.000 1.190 301 A CA 2.191 54.299 52.037 0.117 0.000 0.617 301 A CB -1.159 17.852 19.000 0.018 0.000 0.827 301 A HN 0.925 nan 8.150 nan 0.000 0.443 302 K N 0.526 121.020 120.400 0.156 0.000 2.237 302 K HA 0.540 4.861 4.320 0.001 0.000 0.270 302 K C 0.168 176.808 176.600 0.067 0.000 1.015 302 K CA 0.144 56.490 56.287 0.098 0.000 0.949 302 K CB 0.030 32.551 32.500 0.035 0.000 0.976 302 K HN 0.404 nan 8.250 nan 0.000 0.472 303 S N 0.018 115.699 115.700 -0.031 0.000 2.585 303 S HA 0.461 4.932 4.470 0.001 0.000 0.273 303 S C -0.707 173.562 174.600 -0.551 0.000 1.339 303 S CA -0.224 57.817 58.200 -0.265 0.000 1.028 303 S CB 0.107 63.259 63.200 -0.081 0.000 0.906 303 S HN 0.592 nan 8.310 nan 0.000 0.528 304 Y N 3.267 122.787 120.300 -1.301 0.000 2.442 304 Y HA 0.423 4.976 4.550 0.004 0.000 0.344 304 Y C -2.179 173.399 175.900 -0.538 0.000 0.976 304 Y CA -2.134 55.354 58.100 -1.019 0.000 1.040 304 Y CB 2.137 39.679 38.460 -1.531 0.000 1.228 304 Y HN 0.405 nan 8.280 nan 0.000 0.451 305 P HA -0.020 nan 4.420 nan 0.000 0.240 305 P C -0.451 176.452 177.300 -0.662 0.000 1.190 305 P CA 0.739 63.028 63.100 -1.352 0.000 0.781 305 P CB 0.484 31.625 31.700 -0.931 0.000 0.931 306 N N 1.428 119.895 118.700 -0.388 0.000 2.546 306 N HA 0.029 4.769 4.740 0.001 0.000 0.238 306 N C 1.027 176.433 175.510 -0.173 0.000 0.984 306 N CA -0.184 52.731 53.050 -0.224 0.000 0.935 306 N CB 0.881 39.281 38.487 -0.144 0.000 1.122 306 N HN 0.097 nan 8.380 nan 0.000 0.510 307 E N 1.774 121.887 120.200 -0.146 0.000 2.338 307 E HA -0.142 4.209 4.350 0.001 0.000 0.197 307 E C 0.237 176.807 176.600 -0.050 0.000 1.007 307 E CA 1.154 57.500 56.400 -0.089 0.000 0.849 307 E CB 0.076 29.741 29.700 -0.059 0.000 0.774 307 E HN 0.592 nan 8.360 nan 0.000 0.506 308 E N 0.798 120.967 120.200 -0.052 0.000 2.358 308 E HA -0.004 4.347 4.350 0.001 0.000 0.195 308 E C 0.813 177.397 176.600 -0.027 0.000 1.010 308 E CA 0.829 57.210 56.400 -0.032 0.000 0.856 308 E CB 0.134 29.814 29.700 -0.032 0.000 0.795 308 E HN 0.303 nan 8.360 nan 0.000 0.504 309 K N 1.320 121.698 120.400 -0.036 0.000 2.118 309 K HA 0.056 4.377 4.320 0.001 0.000 0.264 309 K C 0.325 176.915 176.600 -0.017 0.000 1.000 309 K CA -0.003 56.268 56.287 -0.027 0.000 0.929 309 K CB 0.573 33.058 32.500 -0.026 0.000 1.021 309 K HN -0.045 nan 8.250 nan 0.000 0.463 310 D N -0.270 120.113 120.400 -0.027 0.000 2.178 310 D HA 0.018 4.658 4.640 0.001 0.000 0.201 310 D C 0.614 176.900 176.300 -0.025 0.000 0.980 310 D CA 1.939 55.917 54.000 -0.037 0.000 0.842 310 D CB 0.191 40.936 40.800 -0.092 0.000 0.948 310 D HN 0.820 nan 8.370 nan 0.000 0.472 311 A N -1.261 121.550 122.820 -0.016 0.000 2.386 311 A HA 0.542 4.862 4.320 0.001 0.000 0.308 311 A C -1.127 176.597 177.584 0.234 0.000 1.128 311 A CA -0.782 51.286 52.037 0.052 0.000 0.789 311 A CB 0.425 19.337 19.000 -0.146 0.000 1.325 311 A HN 0.221 nan 8.150 nan 0.000 0.437 312 W N 0.074 121.471 121.300 0.163 0.000 2.086 312 W HA 0.381 5.041 4.660 0.001 0.000 0.355 312 W C 0.420 177.089 176.519 0.250 0.000 1.313 312 W CA 0.953 58.433 57.345 0.226 0.000 1.358 312 W CB 0.437 30.076 29.460 0.298 0.000 1.166 312 W HN 0.778 nan 8.180 nan 0.000 0.630 313 D N 0.547 121.206 120.400 0.432 0.000 2.383 313 D HA 0.001 4.641 4.640 0.001 0.000 0.252 313 D C 0.891 177.343 176.300 0.253 0.000 1.166 313 D CA 0.018 54.175 54.000 0.261 0.000 0.879 313 D CB 1.428 42.330 40.800 0.170 0.000 1.164 313 D HN 0.196 nan 8.370 nan 0.000 0.462 314 V N 4.739 124.643 119.914 -0.018 0.000 2.332 314 V HA -0.233 3.888 4.120 0.001 0.000 0.248 314 V C 2.192 178.166 176.094 -0.200 0.000 1.055 314 V CA 2.231 64.303 62.300 -0.381 0.000 1.038 314 V CB -0.478 30.793 31.823 -0.920 0.000 0.651 314 V HN 0.752 nan 8.190 nan 0.000 0.450 315 K N -0.959 119.384 120.400 -0.095 0.000 2.026 315 K HA -0.191 4.130 4.320 0.001 0.000 0.208 315 K C 2.176 178.803 176.600 0.045 0.000 1.048 315 K CA 2.251 58.510 56.287 -0.047 0.000 0.929 315 K CB -0.255 32.237 32.500 -0.014 0.000 0.713 315 K HN 0.487 nan 8.250 nan 0.000 0.439 316 M N 0.466 120.165 119.600 0.164 0.000 2.175 316 M HA -0.153 4.328 4.480 0.001 0.000 0.264 316 M C 2.133 178.595 176.300 0.271 0.000 1.063 316 M CA 0.889 56.371 55.300 0.302 0.000 1.119 316 M CB -0.194 32.700 32.600 0.489 0.000 1.377 316 M HN 0.190 nan 8.290 nan 0.000 0.415 317 L N 0.496 121.811 121.223 0.154 0.000 2.046 317 L HA -0.155 4.186 4.340 0.001 0.000 0.208 317 L C 2.132 178.857 176.870 -0.242 0.000 1.077 317 L CA 1.634 56.258 54.840 -0.359 0.000 0.747 317 L CB -0.752 41.090 42.059 -0.360 0.000 0.896 317 L HN 0.203 nan 8.230 nan 0.000 0.432 318 L N -0.294 120.836 121.223 -0.156 0.000 2.046 318 L HA -0.186 4.154 4.340 0.001 0.000 0.208 318 L C 2.390 179.279 176.870 0.033 0.000 1.077 318 L CA 1.755 56.515 54.840 -0.134 0.000 0.747 318 L CB -0.730 41.140 42.059 -0.315 0.000 0.896 318 L HN 0.400 nan 8.230 nan 0.000 0.432 319 E N -1.082 119.171 120.200 0.088 0.000 2.058 319 E HA -0.311 4.040 4.350 0.001 0.000 0.194 319 E C 2.144 178.819 176.600 0.126 0.000 0.997 319 E CA 1.391 57.885 56.400 0.157 0.000 0.801 319 E CB -0.137 29.644 29.700 0.134 0.000 0.746 319 E HN 0.469 nan 8.360 nan 0.000 0.450 320 Q N 0.306 120.151 119.800 0.075 0.000 2.050 320 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 320 Q C 1.825 177.880 176.000 0.091 0.000 0.980 320 Q CA 1.422 57.273 55.803 0.080 0.000 0.840 320 Q CB -0.417 28.329 28.738 0.013 0.000 0.898 320 Q HN 0.302 nan 8.270 nan 0.000 0.424 321 F N 0.271 120.102 119.950 -0.198 0.000 2.095 321 F HA -0.201 4.326 4.527 0.001 0.000 0.298 321 F C 2.093 177.739 175.800 -0.256 0.000 1.104 321 F CA 1.995 59.717 58.000 -0.464 0.000 1.232 321 F CB -0.741 37.897 39.000 -0.602 0.000 0.987 321 F HN 0.035 nan 8.300 nan 0.000 0.475 322 S N 0.365 115.929 115.700 -0.226 0.000 2.383 322 S HA -0.213 4.258 4.470 0.001 0.000 0.229 322 S C 1.836 176.358 174.600 -0.130 0.000 1.030 322 S CA 1.396 59.477 58.200 -0.199 0.000 1.002 322 S CB -0.973 62.277 63.200 0.082 0.000 0.829 322 S HN 0.530 nan 8.310 nan 0.000 0.467 323 F N 2.822 122.692 119.950 -0.133 0.000 2.060 323 F HA -0.136 4.393 4.527 0.002 0.000 0.295 323 F C 1.909 177.654 175.800 -0.093 0.000 1.120 323 F CA 1.615 59.561 58.000 -0.090 0.000 1.205 323 F CB -0.354 38.619 39.000 -0.046 0.000 0.986 323 F HN 0.078 nan 8.300 nan 0.000 0.470 324 D N 0.112 120.533 120.400 0.035 0.000 2.219 324 D HA -0.119 4.522 4.640 0.001 0.000 0.205 324 D C 1.874 178.114 176.300 -0.099 0.000 0.970 324 D CA 1.129 55.131 54.000 0.003 0.000 0.851 324 D CB -0.118 40.739 40.800 0.095 0.000 0.943 324 D HN 0.330 nan 8.370 nan 0.000 0.488 325 I N 0.258 120.650 120.570 -0.297 0.000 3.928 325 I HA 0.123 4.294 4.170 0.001 0.000 0.335 325 I C 1.874 177.864 176.117 -0.212 0.000 1.325 325 I CA -0.092 61.019 61.300 -0.315 0.000 1.107 325 I CB 0.028 37.584 38.000 -0.739 0.000 1.014 325 I HN -0.187 nan 8.210 nan 0.000 0.400 326 A N 0.438 123.153 122.820 -0.175 0.000 1.896 326 A HA -0.321 3.999 4.320 0.001 0.000 0.220 326 A C 2.236 179.869 177.584 0.081 0.000 1.206 326 A CA 2.378 54.417 52.037 0.002 0.000 0.647 326 A CB -0.644 18.290 19.000 -0.111 0.000 0.828 326 A HN 0.485 nan 8.150 nan 0.000 0.455 327 E N -0.089 120.106 120.200 -0.010 0.000 2.058 327 E HA -0.205 4.146 4.350 0.001 0.000 0.194 327 E C 1.826 178.389 176.600 -0.062 0.000 0.997 327 E CA 2.008 58.397 56.400 -0.019 0.000 0.801 327 E CB -0.299 29.387 29.700 -0.024 0.000 0.746 327 E HN 0.685 nan 8.360 nan 0.000 0.450 328 E N 0.064 120.229 120.200 -0.059 0.000 2.077 328 E HA -0.084 4.266 4.350 0.001 0.000 0.193 328 E C 1.979 178.523 176.600 -0.093 0.000 0.989 328 E CA 1.333 57.697 56.400 -0.059 0.000 0.800 328 E CB -0.419 29.263 29.700 -0.031 0.000 0.746 328 E HN 0.391 nan 8.360 nan 0.000 0.452 329 A N 1.015 123.767 122.820 -0.113 0.000 2.019 329 A HA -0.194 4.127 4.320 0.001 0.000 0.219 329 A C 2.243 179.672 177.584 -0.258 0.000 1.164 329 A CA 1.737 53.700 52.037 -0.124 0.000 0.644 329 A CB -0.795 18.165 19.000 -0.067 0.000 0.805 329 A HN 0.327 nan 8.150 nan 0.000 0.449 330 S N -0.304 115.120 115.700 -0.460 0.000 2.474 330 S HA -0.082 4.388 4.470 0.001 0.000 0.235 330 S C 1.403 175.797 174.600 -0.343 0.000 0.997 330 S CA 1.332 59.102 58.200 -0.716 0.000 0.949 330 S CB -0.251 62.466 63.200 -0.804 0.000 0.766 330 S HN 0.639 nan 8.310 nan 0.000 0.517 331 K N 1.005 121.283 120.400 -0.204 0.000 2.358 331 K HA 0.281 4.602 4.320 0.001 0.000 0.197 331 K C 0.061 176.614 176.600 -0.079 0.000 1.025 331 K CA 0.101 56.317 56.287 -0.119 0.000 1.104 331 K CB 0.955 33.405 32.500 -0.083 0.000 0.855 331 K HN 0.493 nan 8.250 nan 0.000 0.531 332 V N -3.705 116.160 119.914 -0.081 0.000 3.040 332 V HA 0.230 4.350 4.120 0.001 0.000 0.312 332 V C 1.143 177.217 176.094 -0.032 0.000 1.115 332 V CA -1.311 60.965 62.300 -0.040 0.000 0.998 332 V CB 1.297 33.110 31.823 -0.017 0.000 1.042 332 V HN 0.131 nan 8.190 nan 0.000 0.433 333 c N 2.353 120.944 118.600 -0.014 0.000 2.432 333 c HA 0.299 4.870 4.570 0.001 0.000 0.277 333 c C 0.676 174.770 174.090 0.006 0.000 1.249 333 c CA 0.936 57.264 56.329 -0.002 0.000 1.725 333 c CB -1.270 41.215 42.510 -0.042 0.000 2.028 333 c HN 0.720 nan 8.230 nan 0.000 0.477 334 L N -0.165 121.069 121.223 0.019 0.000 2.424 334 L HA 0.644 4.984 4.340 0.001 0.000 0.258 334 L C -0.577 176.355 176.870 0.103 0.000 0.995 334 L CA -0.383 54.500 54.840 0.072 0.000 0.821 334 L CB 1.825 43.943 42.059 0.098 0.000 1.383 334 L HN 0.185 nan 8.230 nan 0.000 0.410 335 A N 0.576 123.484 122.820 0.147 0.000 2.342 335 A HA 0.759 5.080 4.320 0.001 0.000 0.323 335 A C -1.600 176.180 177.584 0.326 0.000 1.125 335 A CA -0.312 51.853 52.037 0.213 0.000 0.785 335 A CB 1.030 20.102 19.000 0.120 0.000 1.221 335 A HN 0.807 nan 8.150 nan 0.000 0.463 336 H N 0.929 120.117 119.070 0.198 0.000 2.759 336 H HA 0.571 5.128 4.556 0.001 0.000 0.354 336 H C -1.422 173.779 175.328 -0.212 0.000 1.074 336 H CA -0.475 55.563 56.048 -0.017 0.000 1.226 336 H CB 1.431 31.165 29.762 -0.047 0.000 1.648 336 H HN 0.663 nan 8.280 nan 0.000 0.529 337 L N 5.129 125.815 121.223 -0.895 0.000 2.289 337 L HA 0.472 4.813 4.340 0.001 0.000 0.285 337 L C -1.646 174.827 176.870 -0.662 0.000 1.049 337 L CA -0.080 54.209 54.840 -0.918 0.000 0.804 337 L CB 0.139 41.238 42.059 -1.600 0.000 1.195 337 L HN 0.531 nan 8.230 nan 0.000 0.428 338 F N 3.670 123.450 119.950 -0.284 0.000 2.444 338 F HA 0.629 5.157 4.527 0.002 0.000 0.342 338 F C 0.609 176.345 175.800 -0.107 0.000 1.121 338 F CA -0.203 57.646 58.000 -0.251 0.000 0.997 338 F CB 2.016 40.634 39.000 -0.638 0.000 1.130 338 F HN 0.568 nan 8.300 nan 0.000 0.454 339 T N 2.044 116.742 114.554 0.240 0.000 2.742 339 T HA 0.484 4.834 4.350 0.001 0.000 0.282 339 T C -2.055 172.898 174.700 0.421 0.000 1.025 339 T CA -0.469 61.805 62.100 0.291 0.000 1.020 339 T CB 1.120 70.043 68.868 0.092 0.000 1.317 339 T HN 0.439 nan 8.240 nan 0.000 0.538 340 Y N 2.343 122.708 120.300 0.108 0.000 2.541 340 Y HA 0.439 4.991 4.550 0.003 0.000 0.350 340 Y C -0.864 174.952 175.900 -0.141 0.000 1.075 340 Y CA -0.474 57.625 58.100 -0.002 0.000 1.302 340 Y CB 0.376 38.844 38.460 0.015 0.000 1.094 340 Y HN 0.685 nan 8.280 nan 0.000 0.579 341 Q N 1.844 121.380 119.800 -0.440 0.000 2.353 341 Q HA 0.322 4.663 4.340 0.001 0.000 0.275 341 Q C -1.874 173.692 176.000 -0.724 0.000 1.029 341 Q CA -1.089 54.406 55.803 -0.513 0.000 0.848 341 Q CB 2.177 30.681 28.738 -0.389 0.000 1.390 341 Q HN 0.310 nan 8.270 nan 0.000 0.401 342 D N 2.575 122.661 120.400 -0.523 0.000 2.453 342 D HA 0.229 4.870 4.640 0.001 0.000 0.223 342 D C -0.952 175.145 176.300 -0.337 0.000 1.183 342 D CA -0.204 53.537 54.000 -0.432 0.000 0.933 342 D CB -0.102 40.510 40.800 -0.312 0.000 1.038 342 D HN 0.279 nan 8.370 nan 0.000 0.513 343 F N 1.602 121.465 119.950 -0.144 0.000 2.572 343 F HA 0.049 4.576 4.527 -0.000 0.000 0.370 343 F C 1.466 177.176 175.800 -0.150 0.000 1.103 343 F CA -0.543 57.395 58.000 -0.104 0.000 1.286 343 F CB 0.143 39.094 39.000 -0.081 0.000 1.105 343 F HN 0.238 nan 8.300 nan 0.000 0.583 344 D N 2.738 123.200 120.400 0.104 0.000 2.506 344 D HA 0.016 4.656 4.640 0.001 0.000 0.234 344 D C 0.439 176.726 176.300 -0.021 0.000 1.143 344 D CA 0.508 54.512 54.000 0.006 0.000 0.871 344 D CB 0.299 41.118 40.800 0.032 0.000 1.190 344 D HN 0.609 nan 8.370 nan 0.000 0.459 345 M N 2.375 121.943 119.600 -0.054 0.000 2.576 345 M HA -0.239 4.242 4.480 0.001 0.000 0.200 345 M C 1.004 177.292 176.300 -0.020 0.000 0.487 345 M CA 0.711 56.007 55.300 -0.006 0.000 0.553 345 M CB -1.833 30.784 32.600 0.027 0.000 2.042 345 M HN 0.791 nan 8.290 nan 0.000 0.758 346 G N -1.006 107.664 108.800 -0.216 0.000 2.155 346 G HA2 -0.266 3.695 3.960 0.001 0.000 0.257 346 G HA3 -0.266 3.695 3.960 0.001 0.000 0.257 346 G C 0.063 174.948 174.900 -0.025 0.000 0.983 346 G CA 0.524 45.532 45.100 -0.153 0.000 0.676 346 G HN 0.548 nan 8.290 nan 0.000 0.528 347 T N 0.392 114.945 114.554 -0.003 0.000 2.888 347 T HA 0.410 4.761 4.350 0.001 0.000 0.301 347 T C 1.689 176.459 174.700 0.116 0.000 1.001 347 T CA 0.511 62.625 62.100 0.023 0.000 1.147 347 T CB 1.176 70.022 68.868 -0.037 0.000 0.931 347 T HN 0.249 nan 8.240 nan 0.000 0.541 348 L N 2.063 123.332 121.223 0.076 0.000 2.642 348 L HA 0.428 4.769 4.340 0.001 0.000 0.233 348 L C 1.260 178.213 176.870 0.138 0.000 1.077 348 L CA -0.029 54.893 54.840 0.136 0.000 0.879 348 L CB 0.395 42.502 42.059 0.080 0.000 1.151 348 L HN 0.809 nan 8.230 nan 0.000 0.495 349 G N -0.497 108.316 108.800 0.021 0.000 2.550 349 G HA2 0.558 4.519 3.960 0.001 0.000 0.293 349 G HA3 0.558 4.519 3.960 0.001 0.000 0.293 349 G C -2.435 172.401 174.900 -0.106 0.000 1.402 349 G CA -0.336 44.746 45.100 -0.031 0.000 0.784 349 G HN -0.209 nan 8.290 nan 0.000 0.482 350 L N -0.678 120.464 121.223 -0.134 0.000 2.556 350 L HA 0.907 5.248 4.340 0.001 0.000 0.257 350 L C -0.651 176.104 176.870 -0.192 0.000 0.955 350 L CA 0.051 54.784 54.840 -0.179 0.000 0.850 350 L CB 1.982 43.851 42.059 -0.316 0.000 1.398 350 L HN 1.797 nan 8.230 nan 0.000 0.412 351 A N 1.898 124.590 122.820 -0.212 0.000 2.606 351 A HA 0.754 5.075 4.320 0.001 0.000 0.293 351 A C -2.096 175.320 177.584 -0.280 0.000 1.082 351 A CA -0.460 51.454 52.037 -0.206 0.000 0.685 351 A CB 0.983 20.034 19.000 0.086 0.000 1.284 351 A HN 0.480 nan 8.150 nan 0.000 0.408 352 Y N 0.637 120.927 120.300 -0.017 0.000 2.301 352 Y HA 0.588 5.138 4.550 0.000 0.000 0.325 352 Y C 1.167 177.066 175.900 -0.002 0.000 1.203 352 Y CA 0.428 58.504 58.100 -0.040 0.000 1.255 352 Y CB 1.303 39.748 38.460 -0.026 0.000 1.232 352 Y HN 1.809 nan 8.280 nan 0.000 0.501 353 G N -0.000 108.893 108.800 0.155 0.000 2.629 353 G HA2 0.374 4.335 3.960 0.001 0.000 0.686 353 G HA3 0.374 4.335 3.960 0.001 0.000 0.686 353 G C 0.291 175.227 174.900 0.061 0.000 1.232 353 G CA -0.264 44.893 45.100 0.096 0.000 0.803 353 G HN 1.541 nan 8.290 nan 0.000 0.638 354 G N -1.144 107.691 108.800 0.058 0.000 2.341 354 G HA2 0.108 4.069 3.960 0.001 0.000 0.292 354 G HA3 0.108 4.069 3.960 0.001 0.000 0.292 354 G C 0.607 175.499 174.900 -0.013 0.000 1.021 354 G CA 1.594 46.745 45.100 0.085 0.000 0.905 354 G HN 2.113 nan 8.290 nan 0.000 0.508 355 S N 0.448 116.093 115.700 -0.091 0.000 2.475 355 S HA 0.778 5.249 4.470 0.001 0.000 0.298 355 S C -1.331 173.208 174.600 -0.101 0.000 1.119 355 S CA -0.810 57.306 58.200 -0.141 0.000 1.085 355 S CB 1.702 64.818 63.200 -0.141 0.000 1.028 355 S HN 0.360 nan 8.310 nan 0.000 0.489 360 S N 0.282 115.826 115.700 -0.260 0.000 2.564 360 S HA 0.458 4.929 4.470 0.001 0.000 0.278 360 S C -0.089 174.205 174.600 -0.511 0.000 1.333 360 S CA 0.094 58.138 58.200 -0.261 0.000 1.048 360 S CB 1.536 64.642 63.200 -0.156 0.000 0.900 360 S HN 0.160 nan 8.310 nan 0.000 0.505 361 H N -0.075 118.939 119.070 -0.093 0.000 2.966 361 H HA 0.762 5.319 4.556 0.002 0.000 0.330 361 H C 0.493 175.772 175.328 -0.082 0.000 1.292 361 H CA -0.025 55.978 56.048 -0.074 0.000 1.127 361 H CB 1.586 31.306 29.762 -0.071 0.000 1.863 361 H HN 1.164 nan 8.280 nan 0.000 0.543 362 G N -1.299 107.567 108.800 0.110 0.000 2.353 362 G HA2 0.407 4.368 3.960 0.001 0.000 0.615 362 G HA3 0.407 4.368 3.960 0.001 0.000 0.615 362 G C -0.130 174.836 174.900 0.110 0.000 1.280 362 G CA 0.128 45.279 45.100 0.085 0.000 1.000 362 G HN 1.448 nan 8.290 nan 0.000 0.516 363 G N -2.438 106.444 108.800 0.137 0.000 2.384 363 G HA2 0.463 4.424 3.960 0.001 0.000 0.204 363 G HA3 0.463 4.424 3.960 0.001 0.000 0.204 363 G C 0.622 175.554 174.900 0.054 0.000 1.237 363 G CA 0.975 46.139 45.100 0.107 0.000 1.060 363 G HN 2.514 nan 8.290 nan 0.000 0.514 364 V N -1.931 117.968 119.914 -0.026 0.000 2.720 364 V HA 0.347 4.468 4.120 0.001 0.000 0.307 364 V C 1.226 177.315 176.094 -0.008 0.000 1.071 364 V CA 0.035 62.300 62.300 -0.057 0.000 1.199 364 V CB -0.583 31.125 31.823 -0.191 0.000 0.900 364 V HN 2.489 nan 8.190 nan 0.000 0.494 365 c N 4.637 123.251 118.600 0.024 0.000 0.326 365 c HA -0.060 4.510 4.570 0.001 0.000 0.051 365 c C -1.662 172.438 174.090 0.016 0.000 0.198 365 c CA -0.504 55.836 56.329 0.017 0.000 0.847 365 c CB -1.775 40.734 42.510 -0.002 0.000 3.166 365 c HN 1.144 nan 8.230 nan 0.000 1.095 366 P HA 0.197 nan 4.420 nan 0.000 0.263 366 P C -0.602 176.767 177.300 0.114 0.000 1.195 366 P CA 0.788 63.904 63.100 0.026 0.000 0.762 366 P CB 0.569 32.141 31.700 -0.213 0.000 0.799 367 K N 2.822 123.337 120.400 0.193 0.000 2.413 367 K HA 0.550 4.871 4.320 0.001 0.000 0.257 367 K C -0.459 176.249 176.600 0.180 0.000 0.946 367 K CA -0.811 55.562 56.287 0.143 0.000 0.823 367 K CB 1.464 33.995 32.500 0.051 0.000 1.109 367 K HN 0.466 nan 8.250 nan 0.000 0.427 368 A N 3.622 126.532 122.820 0.150 0.000 2.445 368 A HA 0.170 4.490 4.320 0.001 0.000 0.242 368 A C -1.269 176.288 177.584 -0.046 0.000 1.075 368 A CA 0.066 52.055 52.037 -0.080 0.000 0.777 368 A CB 0.019 18.997 19.000 -0.036 0.000 1.013 368 A HN 0.764 nan 8.150 nan 0.000 0.493 369 Y N 1.617 121.771 120.300 -0.244 0.000 2.354 369 Y HA 0.448 4.999 4.550 0.001 0.000 0.330 369 Y C -1.231 174.597 175.900 -0.120 0.000 1.011 369 Y CA -0.915 57.091 58.100 -0.158 0.000 1.099 369 Y CB 1.213 39.560 38.460 -0.188 0.000 1.179 369 Y HN 0.705 nan 8.280 nan 0.000 0.442 370 Y N 5.387 125.229 120.300 -0.763 0.000 2.436 370 Y HA 0.330 4.881 4.550 0.002 0.000 0.343 370 Y C 0.105 175.558 175.900 -0.745 0.000 1.008 370 Y CA 0.075 57.835 58.100 -0.567 0.000 1.241 370 Y CB 0.887 39.124 38.460 -0.373 0.000 1.153 370 Y HN 0.603 nan 8.280 nan 0.000 0.521 371 S N 8.756 123.925 115.700 -0.885 0.000 2.405 371 S HA 0.256 4.727 4.470 0.001 0.000 0.291 371 S C -1.731 172.458 174.600 -0.685 0.000 1.137 371 S CA -1.485 56.416 58.200 -0.499 0.000 1.061 371 S CB 0.592 63.716 63.200 -0.127 0.000 1.001 371 S HN 0.654 nan 8.310 nan 0.000 0.507 372 P HA -0.075 nan 4.420 nan 0.000 0.218 372 P C 1.334 178.553 177.300 -0.134 0.000 1.149 372 P CA 0.563 63.547 63.100 -0.194 0.000 0.817 372 P CB 0.131 31.819 31.700 -0.020 0.000 0.785 373 V N -0.192 119.653 119.914 -0.115 0.000 2.346 373 V HA -0.067 4.053 4.120 0.001 0.000 0.244 373 V C 2.560 178.581 176.094 -0.122 0.000 1.037 373 V CA 2.436 64.681 62.300 -0.092 0.000 1.029 373 V CB -1.746 30.032 31.823 -0.075 0.000 0.663 373 V HN 0.142 nan 8.190 nan 0.000 0.454 374 G N -1.169 107.553 108.800 -0.130 0.000 2.448 374 G HA2 -0.131 3.830 3.960 0.001 0.000 0.218 374 G HA3 -0.131 3.830 3.960 0.001 0.000 0.218 374 G C 0.899 175.837 174.900 0.063 0.000 1.135 374 G CA 0.486 45.595 45.100 0.015 0.000 0.784 374 G HN 0.385 nan 8.290 nan 0.000 0.543 375 K N -0.693 119.609 120.400 -0.163 0.000 3.160 375 K HA -0.182 4.139 4.320 0.001 0.000 0.280 375 K C 0.239 176.823 176.600 -0.027 0.000 1.154 375 K CA 1.673 57.895 56.287 -0.109 0.000 0.822 375 K CB -2.003 30.528 32.500 0.051 0.000 1.239 375 K HN 0.812 nan 8.250 nan 0.000 0.489 376 K N -1.338 118.933 120.400 -0.215 0.000 2.615 376 K HA 0.382 4.703 4.320 0.001 0.000 0.291 376 K C -1.008 175.491 176.600 -0.168 0.000 1.017 376 K CA -1.029 55.232 56.287 -0.043 0.000 0.882 376 K CB 0.979 33.452 32.500 -0.044 0.000 1.522 376 K HN -0.185 nan 8.250 nan 0.000 0.412 377 N N 1.395 120.044 118.700 -0.084 0.000 2.520 377 N HA 0.315 5.056 4.740 0.001 0.000 0.273 377 N C -0.227 175.025 175.510 -0.429 0.000 1.155 377 N CA -0.225 52.684 53.050 -0.236 0.000 0.967 377 N CB 0.548 38.896 38.487 -0.231 0.000 1.092 377 N HN 0.591 nan 8.380 nan 0.000 0.457 378 I N -1.238 119.053 120.570 -0.465 0.000 2.910 378 I HA 0.581 4.752 4.170 0.001 0.000 0.310 378 I C -1.177 174.525 176.117 -0.692 0.000 1.043 378 I CA -0.959 60.077 61.300 -0.441 0.000 1.053 378 I CB 1.416 39.354 38.000 -0.102 0.000 1.242 378 I HN 0.209 nan 8.210 nan 0.000 0.452 379 Y N 2.631 122.907 120.300 -0.040 0.000 2.393 379 Y HA 0.530 5.081 4.550 0.002 0.000 0.341 379 Y C 0.332 176.211 175.900 -0.035 0.000 0.988 379 Y CA -0.846 57.233 58.100 -0.034 0.000 1.078 379 Y CB 1.855 40.290 38.460 -0.042 0.000 1.203 379 Y HN 0.409 nan 8.280 nan 0.000 0.453 380 L N 2.789 124.049 121.223 0.062 0.000 2.645 380 L HA 0.089 4.430 4.340 0.001 0.000 0.234 380 L C 0.521 177.505 176.870 0.190 0.000 1.165 380 L CA -0.027 54.803 54.840 -0.015 0.000 0.944 380 L CB -0.436 41.496 42.059 -0.211 0.000 1.149 380 L HN 0.627 nan 8.230 nan 0.000 0.446 381 N N 0.113 118.921 118.700 0.181 0.000 3.052 381 N HA 0.041 4.782 4.740 0.001 0.000 0.302 381 N C -0.257 175.356 175.510 0.172 0.000 1.332 381 N CA -0.090 53.051 53.050 0.153 0.000 1.129 381 N CB 0.215 38.758 38.487 0.093 0.000 1.436 381 N HN 0.215 nan 8.380 nan 0.000 0.536 382 S N -1.880 113.962 115.700 0.236 0.000 2.627 382 S HA 0.952 5.423 4.470 0.001 0.000 0.283 382 S C -0.225 174.417 174.600 0.070 0.000 1.127 382 S CA -0.578 57.739 58.200 0.194 0.000 0.863 382 S CB 2.214 65.543 63.200 0.214 0.000 1.121 382 S HN 0.498 nan 8.310 nan 0.000 0.479 383 G N -0.235 108.535 108.800 -0.049 0.000 2.576 383 G HA2 0.633 4.593 3.960 0.001 0.000 0.290 383 G HA3 0.633 4.593 3.960 0.001 0.000 0.290 383 G C -1.889 172.505 174.900 -0.842 0.000 1.442 383 G CA -0.409 44.524 45.100 -0.278 0.000 0.792 383 G HN 1.588 nan 8.290 nan 0.000 0.491 384 L N -2.530 118.203 121.223 -0.817 0.000 2.465 384 L HA 0.984 5.325 4.340 0.001 0.000 0.257 384 L C -0.559 176.021 176.870 -0.483 0.000 0.988 384 L CA -0.814 53.478 54.840 -0.913 0.000 0.827 384 L CB 1.867 43.574 42.059 -0.588 0.000 1.397 384 L HN 0.488 nan 8.230 nan 0.000 0.410 385 T N 0.759 115.077 114.554 -0.394 0.000 2.881 385 T HA 0.634 4.985 4.350 0.001 0.000 0.290 385 T C -0.925 173.815 174.700 0.067 0.000 1.000 385 T CA -0.498 61.564 62.100 -0.062 0.000 0.978 385 T CB 1.637 70.463 68.868 -0.071 0.000 0.997 385 T HN 0.823 nan 8.240 nan 0.000 0.443 386 S N 1.026 116.842 115.700 0.194 0.000 2.501 386 S HA 0.526 4.996 4.470 0.001 0.000 0.301 386 S C 1.018 175.726 174.600 0.179 0.000 1.096 386 S CA -0.560 57.743 58.200 0.173 0.000 1.063 386 S CB 0.871 64.102 63.200 0.051 0.000 1.042 386 S HN 0.840 nan 8.310 nan 0.000 0.494 387 T N 0.955 115.639 114.554 0.218 0.000 3.186 387 T HA 0.358 4.709 4.350 0.001 0.000 0.257 387 T C 0.159 174.847 174.700 -0.021 0.000 1.029 387 T CA -0.284 61.950 62.100 0.224 0.000 0.916 387 T CB -0.254 68.844 68.868 0.382 0.000 1.041 387 T HN 0.462 nan 8.240 nan 0.000 0.562 388 K N 1.214 121.386 120.400 -0.380 0.000 2.292 388 K HA 0.572 4.893 4.320 0.001 0.000 0.257 388 K C -1.626 174.763 176.600 -0.352 0.000 0.940 388 K CA -0.740 55.144 56.287 -0.671 0.000 0.811 388 K CB 1.022 32.692 32.500 -1.383 0.000 1.120 388 K HN 0.081 nan 8.250 nan 0.000 0.428 389 N N 2.561 121.130 118.700 -0.217 0.000 2.493 389 N HA 0.206 4.947 4.740 0.001 0.000 0.279 389 N C -1.777 173.726 175.510 -0.012 0.000 1.082 389 N CA -0.259 52.701 53.050 -0.151 0.000 0.963 389 N CB 0.507 38.983 38.487 -0.019 0.000 1.627 389 N HN 0.616 nan 8.380 nan 0.000 0.499 390 Y N 1.572 121.825 120.300 -0.079 0.000 3.078 390 Y HA -0.193 4.357 4.550 -0.000 0.000 0.202 390 Y C 1.460 177.322 175.900 -0.064 0.000 1.322 390 Y CA 1.389 59.455 58.100 -0.056 0.000 1.118 390 Y CB -1.608 36.834 38.460 -0.030 0.000 1.343 390 Y HN 0.910 nan 8.280 nan 0.000 0.499 391 G N -0.066 108.728 108.800 -0.011 0.000 2.168 391 G HA2 -0.340 3.621 3.960 0.001 0.000 0.257 391 G HA3 -0.340 3.621 3.960 0.001 0.000 0.257 391 G C 0.162 175.050 174.900 -0.020 0.000 0.997 391 G CA 0.857 45.936 45.100 -0.035 0.000 0.708 391 G HN 0.905 nan 8.290 nan 0.000 0.520 392 K N -1.138 119.252 120.400 -0.018 0.000 2.512 392 K HA 0.679 5.000 4.320 0.001 0.000 0.263 392 K C -0.302 176.316 176.600 0.030 0.000 0.966 392 K CA -0.595 55.708 56.287 0.027 0.000 0.851 392 K CB 1.029 33.558 32.500 0.047 0.000 1.395 392 K HN -0.018 nan 8.250 nan 0.000 0.440 393 T N 3.250 117.884 114.554 0.133 0.000 2.888 393 T HA 0.169 4.520 4.350 0.001 0.000 0.301 393 T C 0.736 175.508 174.700 0.121 0.000 1.001 393 T CA -0.477 61.742 62.100 0.199 0.000 1.147 393 T CB -0.228 68.763 68.868 0.204 0.000 0.931 393 T HN 0.547 nan 8.240 nan 0.000 0.541 394 I N 1.354 121.996 120.570 0.121 0.000 2.882 394 I HA 0.358 4.528 4.170 0.001 0.000 0.286 394 I C 0.200 176.400 176.117 0.139 0.000 1.139 394 I CA -0.885 60.486 61.300 0.118 0.000 1.379 394 I CB 0.310 38.383 38.000 0.122 0.000 1.410 394 I HN 0.442 nan 8.210 nan 0.000 0.594 395 L N 3.225 124.518 121.223 0.115 0.000 2.467 395 L HA 0.069 4.410 4.340 0.001 0.000 0.270 395 L C 2.010 178.966 176.870 0.143 0.000 1.205 395 L CA 0.112 55.018 54.840 0.110 0.000 0.828 395 L CB 0.967 43.071 42.059 0.075 0.000 1.101 395 L HN 0.906 nan 8.230 nan 0.000 0.479 396 T N -1.411 113.227 114.554 0.140 0.000 2.759 396 T HA -0.215 4.136 4.350 0.001 0.000 0.269 396 T C 1.548 176.300 174.700 0.087 0.000 1.042 396 T CA 1.455 63.635 62.100 0.132 0.000 1.140 396 T CB -0.277 68.624 68.868 0.053 0.000 0.864 396 T HN 0.748 nan 8.240 nan 0.000 0.455 397 K N 1.425 121.861 120.400 0.061 0.000 2.209 397 K HA -0.104 4.217 4.320 0.001 0.000 0.204 397 K C 2.089 178.727 176.600 0.063 0.000 1.048 397 K CA 1.600 57.914 56.287 0.044 0.000 0.940 397 K CB -0.240 32.274 32.500 0.024 0.000 0.729 397 K HN 0.494 nan 8.250 nan 0.000 0.451 398 E N 1.018 121.269 120.200 0.086 0.000 2.051 398 E HA -0.070 4.281 4.350 0.001 0.000 0.189 398 E C 2.254 178.932 176.600 0.130 0.000 0.979 398 E CA 0.821 57.278 56.400 0.096 0.000 0.803 398 E CB -0.136 29.622 29.700 0.097 0.000 0.761 398 E HN 0.474 nan 8.360 nan 0.000 0.451 399 A N 1.951 124.879 122.820 0.179 0.000 1.908 399 A HA -0.243 4.078 4.320 0.001 0.000 0.218 399 A C 1.653 179.373 177.584 0.226 0.000 1.181 399 A CA 1.889 54.079 52.037 0.254 0.000 0.627 399 A CB -0.495 18.733 19.000 0.380 0.000 0.818 399 A HN 0.090 nan 8.150 nan 0.000 0.445 400 D N 0.151 120.644 120.400 0.155 0.000 2.123 400 D HA -0.143 4.497 4.640 0.001 0.000 0.196 400 D C 1.843 178.216 176.300 0.123 0.000 0.992 400 D CA 1.172 55.244 54.000 0.119 0.000 0.833 400 D CB -0.334 40.503 40.800 0.062 0.000 0.954 400 D HN 0.482 nan 8.370 nan 0.000 0.455 401 L N 0.078 121.364 121.223 0.105 0.000 2.240 401 L HA -0.058 4.283 4.340 0.001 0.000 0.211 401 L C 2.370 179.323 176.870 0.138 0.000 1.106 401 L CA 0.230 55.127 54.840 0.094 0.000 0.793 401 L CB -0.183 41.911 42.059 0.059 0.000 0.927 401 L HN -0.046 nan 8.230 nan 0.000 0.446 402 V N -0.250 119.755 119.914 0.151 0.000 2.237 402 V HA -0.274 3.847 4.120 0.001 0.000 0.245 402 V C 2.581 178.808 176.094 0.221 0.000 1.046 402 V CA 2.451 64.851 62.300 0.167 0.000 1.007 402 V CB -0.884 31.039 31.823 0.167 0.000 0.638 402 V HN 0.440 nan 8.190 nan 0.000 0.445 403 T N -0.260 114.420 114.554 0.209 0.000 2.720 403 T HA -0.218 4.133 4.350 0.001 0.000 0.268 403 T C 1.934 176.741 174.700 0.178 0.000 1.037 403 T CA 2.126 64.313 62.100 0.144 0.000 1.144 403 T CB -0.478 68.491 68.868 0.169 0.000 0.864 403 T HN 0.576 nan 8.240 nan 0.000 0.444 404 T N 0.619 115.306 114.554 0.222 0.000 2.652 404 T HA -0.165 4.186 4.350 0.001 0.000 0.267 404 T C 1.741 176.635 174.700 0.324 0.000 1.039 404 T CA 1.802 64.078 62.100 0.293 0.000 1.153 404 T CB -0.514 68.429 68.868 0.125 0.000 0.863 404 T HN 0.623 nan 8.240 nan 0.000 0.428 405 H N 1.148 120.309 119.070 0.151 0.000 2.290 405 H HA -0.096 4.461 4.556 0.001 0.000 0.298 405 H C 2.324 177.766 175.328 0.191 0.000 1.087 405 H CA 1.776 57.909 56.048 0.142 0.000 1.291 405 H CB 0.087 29.918 29.762 0.116 0.000 1.369 405 H HN 0.148 nan 8.280 nan 0.000 0.492 406 E N 0.620 121.065 120.200 0.409 0.000 2.051 406 E HA -0.135 4.216 4.350 0.001 0.000 0.192 406 E C 2.570 179.377 176.600 0.345 0.000 0.991 406 E CA 0.993 57.636 56.400 0.404 0.000 0.799 406 E CB -0.413 29.524 29.700 0.395 0.000 0.748 406 E HN 0.564 nan 8.360 nan 0.000 0.449 407 L N 0.238 121.642 121.223 0.302 0.000 2.201 407 L HA -0.059 4.282 4.340 0.001 0.000 0.212 407 L C 2.379 179.527 176.870 0.463 0.000 1.105 407 L CA 1.016 56.047 54.840 0.319 0.000 0.775 407 L CB -0.733 41.401 42.059 0.124 0.000 0.913 407 L HN 0.173 nan 8.230 nan 0.000 0.440 408 G N -0.961 108.110 108.800 0.452 0.000 2.421 408 G HA2 -0.248 3.713 3.960 0.001 0.000 0.216 408 G HA3 -0.248 3.713 3.960 0.001 0.000 0.216 408 G C 1.389 176.414 174.900 0.208 0.000 1.171 408 G CA 0.419 45.753 45.100 0.390 0.000 0.775 408 G HN 0.332 nan 8.290 nan 0.000 0.543 409 H N 0.662 119.824 119.070 0.153 0.000 2.352 409 H HA -0.045 4.512 4.556 0.002 0.000 0.299 409 H C 2.586 177.993 175.328 0.132 0.000 1.097 409 H CA 1.414 57.508 56.048 0.078 0.000 1.311 409 H CB -0.405 29.375 29.762 0.030 0.000 1.377 409 H HN 0.440 nan 8.280 nan 0.000 0.504 410 N N -0.163 118.737 118.700 0.334 0.000 2.166 410 N HA -0.140 4.601 4.740 0.001 0.000 0.186 410 N C 1.254 176.886 175.510 0.204 0.000 1.019 410 N CA 0.589 53.795 53.050 0.259 0.000 0.856 410 N CB -0.135 38.520 38.487 0.281 0.000 0.993 410 N HN 0.100 nan 8.380 nan 0.000 0.426 411 F N -0.272 119.728 119.950 0.083 0.000 2.748 411 F HA 0.125 4.653 4.527 0.001 0.000 0.299 411 F C 1.845 177.604 175.800 -0.069 0.000 1.154 411 F CA 0.756 58.757 58.000 0.001 0.000 1.446 411 F CB 0.237 39.225 39.000 -0.020 0.000 1.112 411 F HN 0.110 nan 8.300 nan 0.000 0.584 412 G N -0.691 108.184 108.800 0.125 0.000 2.205 412 G HA2 -0.020 3.941 3.960 0.001 0.000 0.180 412 G HA3 -0.020 3.941 3.960 0.001 0.000 0.180 412 G C 0.208 175.139 174.900 0.050 0.000 1.004 412 G CA -0.322 44.808 45.100 0.051 0.000 0.670 412 G HN 0.534 nan 8.290 nan 0.000 0.496 413 A N 0.216 123.073 122.820 0.061 0.000 2.354 413 A HA 0.739 5.059 4.320 0.001 0.000 0.269 413 A C 0.431 178.052 177.584 0.062 0.000 1.109 413 A CA 0.104 52.163 52.037 0.036 0.000 0.800 413 A CB 0.554 19.568 19.000 0.023 0.000 1.045 413 A HN 0.440 nan 8.150 nan 0.000 0.489 414 E N -0.017 120.215 120.200 0.054 0.000 2.302 414 E HA 0.289 4.639 4.350 0.001 0.000 0.255 414 E C -0.687 175.950 176.600 0.061 0.000 1.099 414 E CA -0.602 55.828 56.400 0.050 0.000 0.929 414 E CB 0.485 30.203 29.700 0.030 0.000 1.203 414 E HN 0.825 nan 8.360 nan 0.000 0.459 415 H N 0.430 119.579 119.070 0.132 0.000 2.707 415 H HA 0.038 4.595 4.556 0.000 0.000 0.359 415 H C -0.552 174.822 175.328 0.077 0.000 1.113 415 H CA -0.579 55.525 56.048 0.094 0.000 1.422 415 H CB 0.561 30.380 29.762 0.095 0.000 1.443 415 H HN 0.237 nan 8.280 nan 0.000 0.591 416 D N 4.456 125.004 120.400 0.248 0.000 2.390 416 D HA 0.059 4.699 4.640 0.001 0.000 0.249 416 D C -2.095 174.314 176.300 0.181 0.000 1.144 416 D CA -1.033 53.102 54.000 0.224 0.000 0.880 416 D CB 1.024 42.020 40.800 0.326 0.000 1.182 416 D HN 0.378 nan 8.370 nan 0.000 0.451 417 P HA 0.214 nan 4.420 nan 0.000 0.286 417 P C 0.188 177.590 177.300 0.169 0.000 1.261 417 P CA -0.496 62.680 63.100 0.126 0.000 0.821 417 P CB 1.314 33.071 31.700 0.093 0.000 1.013 418 D N 2.129 122.627 120.400 0.162 0.000 2.178 418 D HA -0.095 4.546 4.640 0.001 0.000 0.201 418 D C 2.146 178.513 176.300 0.112 0.000 0.980 418 D CA 1.608 55.711 54.000 0.173 0.000 0.842 418 D CB -0.699 40.188 40.800 0.145 0.000 0.948 418 D HN 0.615 nan 8.370 nan 0.000 0.472 419 G N -0.213 108.640 108.800 0.087 0.000 2.535 419 G HA2 -0.096 3.865 3.960 0.001 0.000 0.218 419 G HA3 -0.096 3.865 3.960 0.001 0.000 0.218 419 G C 0.632 175.570 174.900 0.062 0.000 1.122 419 G CA 0.171 45.310 45.100 0.065 0.000 0.769 419 G HN 0.248 nan 8.290 nan 0.000 0.549 420 L N 0.805 122.075 121.223 0.078 0.000 2.356 420 L HA 0.411 4.752 4.340 0.001 0.000 0.264 420 L C 1.591 178.511 176.870 0.083 0.000 1.029 420 L CA -0.719 54.163 54.840 0.071 0.000 0.897 420 L CB 1.551 43.650 42.059 0.068 0.000 1.256 420 L HN 0.076 nan 8.230 nan 0.000 0.444 421 A N 1.624 124.484 122.820 0.067 0.000 1.986 421 A HA -0.235 4.086 4.320 0.001 0.000 0.220 421 A C 2.131 179.764 177.584 0.082 0.000 1.171 421 A CA 2.057 54.132 52.037 0.063 0.000 0.640 421 A CB -0.219 18.806 19.000 0.041 0.000 0.811 421 A HN 0.830 nan 8.150 nan 0.000 0.451 422 E N -0.848 119.398 120.200 0.077 0.000 2.118 422 E HA -0.206 4.145 4.350 0.001 0.000 0.195 422 E C 1.432 178.112 176.600 0.133 0.000 0.992 422 E CA 1.606 58.058 56.400 0.087 0.000 0.804 422 E CB -0.206 29.521 29.700 0.046 0.000 0.741 422 E HN 0.662 nan 8.360 nan 0.000 0.458 423 c N -0.252 118.420 118.600 0.121 0.000 2.799 423 c HA 0.486 5.057 4.570 0.001 0.000 0.267 423 c C 1.003 175.267 174.090 0.289 0.000 1.257 423 c CA 0.074 56.492 56.329 0.147 0.000 1.702 423 c CB -0.031 42.532 42.510 0.088 0.000 1.934 423 c HN 0.381 nan 8.230 nan 0.000 0.594 424 A N 1.186 124.137 122.820 0.217 0.000 3.370 424 A HA 0.563 4.884 4.320 0.001 0.000 0.295 424 A C -2.900 174.692 177.584 0.012 0.000 1.030 424 A CA -0.645 51.474 52.037 0.136 0.000 0.883 424 A CB 0.013 19.136 19.000 0.206 0.000 1.191 424 A HN 0.214 nan 8.150 nan 0.000 0.507 425 P HA 0.180 nan 4.420 nan 0.000 0.272 425 P C -0.143 177.070 177.300 -0.146 0.000 1.240 425 P CA -0.313 62.751 63.100 -0.061 0.000 0.791 425 P CB 0.628 32.291 31.700 -0.061 0.000 0.978 426 N N 1.181 119.812 118.700 -0.114 0.000 2.399 426 N HA 0.013 4.753 4.740 0.001 0.000 0.250 426 N C 1.366 176.771 175.510 -0.175 0.000 1.272 426 N CA -0.222 52.748 53.050 -0.134 0.000 0.928 426 N CB 0.141 38.579 38.487 -0.081 0.000 1.158 426 N HN 0.411 nan 8.380 nan 0.000 0.463 427 E N 0.656 120.734 120.200 -0.204 0.000 2.118 427 E HA -0.213 4.138 4.350 0.001 0.000 0.195 427 E C 0.698 177.235 176.600 -0.104 0.000 0.992 427 E CA 1.459 57.705 56.400 -0.258 0.000 0.804 427 E CB -0.245 29.300 29.700 -0.258 0.000 0.741 427 E HN 0.659 nan 8.360 nan 0.000 0.458 428 D N -0.315 120.048 120.400 -0.061 0.000 2.363 428 D HA -0.109 4.532 4.640 0.001 0.000 0.220 428 D C 1.100 177.383 176.300 -0.029 0.000 0.994 428 D CA 0.478 54.463 54.000 -0.024 0.000 0.890 428 D CB -0.238 40.550 40.800 -0.020 0.000 0.906 428 D HN 0.111 nan 8.370 nan 0.000 0.530 429 Q N -0.478 119.289 119.800 -0.055 0.000 2.189 429 Q HA 0.360 4.700 4.340 0.001 0.000 0.221 429 Q C 0.666 176.618 176.000 -0.080 0.000 0.848 429 Q CA 0.120 55.892 55.803 -0.052 0.000 1.007 429 Q CB 0.987 29.700 28.738 -0.043 0.000 1.116 429 Q HN 0.452 nan 8.270 nan 0.000 0.481 430 G N -0.408 108.345 108.800 -0.077 0.000 2.195 430 G HA2 -0.176 3.784 3.960 0.001 0.000 0.224 430 G HA3 -0.176 3.784 3.960 0.001 0.000 0.224 430 G C 0.519 175.321 174.900 -0.162 0.000 0.990 430 G CA -0.299 44.742 45.100 -0.098 0.000 0.639 430 G HN 0.803 nan 8.290 nan 0.000 0.514 431 G N -0.099 108.553 108.800 -0.246 0.000 2.681 431 G HA2 0.134 4.095 3.960 0.001 0.000 0.220 431 G HA3 0.134 4.095 3.960 0.001 0.000 0.220 431 G C -0.109 174.546 174.900 -0.409 0.000 1.353 431 G CA 0.206 45.080 45.100 -0.377 0.000 0.872 431 G HN 0.913 nan 8.290 nan 0.000 0.557 432 K N -0.516 119.638 120.400 -0.409 0.000 2.107 432 K HA 0.515 4.836 4.320 0.001 0.000 0.251 432 K C 0.002 176.418 176.600 -0.307 0.000 1.012 432 K CA -0.220 55.839 56.287 -0.379 0.000 0.920 432 K CB 0.393 32.580 32.500 -0.521 0.000 1.033 432 K HN 0.447 nan 8.250 nan 0.000 0.478 433 Y N -0.597 119.689 120.300 -0.025 0.000 2.334 433 Y HA 0.013 4.564 4.550 0.001 0.000 0.325 433 Y C 1.819 177.735 175.900 0.027 0.000 1.308 433 Y CA -0.181 57.916 58.100 -0.004 0.000 1.389 433 Y CB 0.545 39.022 38.460 0.028 0.000 1.328 433 Y HN 0.292 nan 8.280 nan 0.000 0.532 434 V N 1.419 121.394 119.914 0.102 0.000 2.568 434 V HA -0.255 3.866 4.120 0.001 0.000 0.253 434 V C 1.489 177.718 176.094 0.224 0.000 1.072 434 V CA 1.780 64.098 62.300 0.031 0.000 1.084 434 V CB -0.345 31.329 31.823 -0.248 0.000 0.676 434 V HN 0.699 nan 8.190 nan 0.000 0.469 435 M N -1.011 118.723 119.600 0.224 0.000 2.568 435 M HA 0.144 4.625 4.480 0.001 0.000 0.226 435 M C 0.358 176.866 176.300 0.346 0.000 1.148 435 M CA -0.468 54.966 55.300 0.224 0.000 1.007 435 M CB -1.366 31.320 32.600 0.142 0.000 1.651 435 M HN 0.382 nan 8.290 nan 0.000 0.488 436 Y N 3.541 123.962 120.300 0.202 0.000 2.497 436 Y HA 0.088 4.639 4.550 0.002 0.000 0.334 436 Y C -1.272 174.623 175.900 -0.010 0.000 1.199 436 Y CA -1.226 56.936 58.100 0.103 0.000 1.425 436 Y CB 0.625 39.120 38.460 0.058 0.000 1.291 436 Y HN 0.075 nan 8.280 nan 0.000 0.562 437 P HA -0.073 nan 4.420 nan 0.000 0.225 437 P C -0.336 176.732 177.300 -0.387 0.000 1.156 437 P CA 1.231 63.888 63.100 -0.737 0.000 0.787 437 P CB 0.298 31.567 31.700 -0.719 0.000 0.802 438 I N 0.453 120.898 120.570 -0.209 0.000 2.331 438 I HA 0.315 4.485 4.170 0.001 0.000 0.292 438 I C 0.808 176.979 176.117 0.090 0.000 0.998 438 I CA -2.001 59.309 61.300 0.018 0.000 1.267 438 I CB 0.304 38.391 38.000 0.145 0.000 1.386 438 I HN -0.138 nan 8.210 nan 0.000 0.476 439 A N 6.770 129.598 122.820 0.013 0.000 2.584 439 A HA 0.272 4.593 4.320 0.001 0.000 0.239 439 A C 0.301 177.915 177.584 0.050 0.000 1.043 439 A CA -0.075 51.968 52.037 0.010 0.000 0.756 439 A CB -0.079 18.930 19.000 0.015 0.000 0.963 439 A HN 0.717 nan 8.150 nan 0.000 0.511 440 V N 1.483 121.425 119.914 0.047 0.000 2.398 440 V HA 0.682 4.803 4.120 0.001 0.000 0.286 440 V C 0.287 176.407 176.094 0.044 0.000 1.026 440 V CA -0.265 62.061 62.300 0.044 0.000 0.868 440 V CB 1.277 33.120 31.823 0.033 0.000 0.982 440 V HN 0.883 nan 8.190 nan 0.000 0.443 441 S N 4.010 119.740 115.700 0.050 0.000 2.410 441 S HA 0.469 4.940 4.470 0.001 0.000 0.304 441 S C 1.487 176.107 174.600 0.034 0.000 1.095 441 S CA 0.148 58.374 58.200 0.044 0.000 1.089 441 S CB 0.480 63.705 63.200 0.042 0.000 0.968 441 S HN 1.554 nan 8.310 nan 0.000 0.480 442 G N 3.862 112.673 108.800 0.019 0.000 2.846 442 G HA2 -0.225 3.736 3.960 0.001 0.000 0.204 442 G HA3 -0.225 3.736 3.960 0.001 0.000 0.204 442 G C 1.154 176.035 174.900 -0.030 0.000 1.170 442 G CA 0.805 45.904 45.100 -0.003 0.000 0.809 442 G HN 0.914 nan 8.290 nan 0.000 0.542 443 D N -0.752 119.619 120.400 -0.048 0.000 2.224 443 D HA -0.099 4.542 4.640 0.001 0.000 0.205 443 D C 0.361 176.483 176.300 -0.297 0.000 0.965 443 D CA 0.531 54.434 54.000 -0.160 0.000 0.852 443 D CB -0.297 40.389 40.800 -0.190 0.000 0.947 443 D HN 0.380 nan 8.370 nan 0.000 0.494 444 H N 0.793 119.818 119.070 -0.074 0.000 2.472 444 H HA 0.130 4.687 4.556 0.001 0.000 0.335 444 H C 0.880 176.139 175.328 -0.114 0.000 1.136 444 H CA -0.409 55.580 56.048 -0.098 0.000 1.264 444 H CB 2.230 31.919 29.762 -0.122 0.000 1.486 444 H HN 0.101 nan 8.280 nan 0.000 0.517 445 E N 1.895 122.088 120.200 -0.012 0.000 2.086 445 E HA -0.233 4.118 4.350 0.001 0.000 0.200 445 E C 0.872 177.408 176.600 -0.106 0.000 1.012 445 E CA 1.331 57.695 56.400 -0.060 0.000 0.812 445 E CB 0.243 29.909 29.700 -0.056 0.000 0.743 445 E HN 0.493 nan 8.360 nan 0.000 0.453 446 N N 0.478 119.055 118.700 -0.204 0.000 2.457 446 N HA -0.066 4.675 4.740 0.001 0.000 0.180 446 N C 1.146 176.502 175.510 -0.256 0.000 1.050 446 N CA 0.544 53.360 53.050 -0.390 0.000 0.906 446 N CB -0.397 37.509 38.487 -0.967 0.000 0.968 446 N HN 0.298 nan 8.380 nan 0.000 0.445 447 N N 0.951 119.562 118.700 -0.149 0.000 2.132 447 N HA -0.148 4.593 4.740 0.001 0.000 0.191 447 N C 0.522 175.987 175.510 -0.075 0.000 1.015 447 N CA 0.998 53.999 53.050 -0.081 0.000 0.864 447 N CB -0.024 38.448 38.487 -0.025 0.000 1.006 447 N HN 0.255 nan 8.380 nan 0.000 0.430 448 K N 0.074 120.425 120.400 -0.082 0.000 2.577 448 K HA 0.267 4.588 4.320 0.001 0.000 0.210 448 K C -0.270 176.245 176.600 -0.141 0.000 1.048 448 K CA 0.064 56.290 56.287 -0.102 0.000 1.188 448 K CB 0.446 32.907 32.500 -0.065 0.000 0.910 448 K HN 0.145 nan 8.250 nan 0.000 0.483 449 M N 0.033 119.565 119.600 -0.113 0.000 2.619 449 M HA 0.373 4.854 4.480 0.001 0.000 0.297 449 M C -0.993 175.260 176.300 -0.078 0.000 1.229 449 M CA -0.937 54.327 55.300 -0.060 0.000 0.860 449 M CB 1.710 34.395 32.600 0.142 0.000 1.741 449 M HN -0.153 nan 8.290 nan 0.000 0.462 450 F N 0.776 120.727 119.950 0.000 0.000 2.404 450 F HA 0.309 4.837 4.527 0.001 0.000 0.345 450 F C 1.055 176.675 175.800 -0.300 0.000 1.110 450 F CA -0.280 57.680 58.000 -0.066 0.000 1.130 450 F CB 1.207 40.145 39.000 -0.103 0.000 1.129 450 F HN 0.531 nan 8.300 nan 0.000 0.500 451 S N 2.476 117.989 115.700 -0.310 0.000 2.596 451 S HA 0.032 4.503 4.470 0.001 0.000 0.260 451 S C 0.982 175.376 174.600 -0.343 0.000 1.336 451 S CA -0.687 56.991 58.200 -0.870 0.000 0.993 451 S CB 0.768 63.702 63.200 -0.443 0.000 0.923 451 S HN 0.651 nan 8.310 nan 0.000 0.567 452 Q N 0.039 119.652 119.800 -0.313 0.000 2.167 452 Q HA -0.067 4.273 4.340 0.001 0.000 0.202 452 Q C 2.461 178.434 176.000 -0.045 0.000 0.970 452 Q CA 1.276 57.000 55.803 -0.131 0.000 0.855 452 Q CB -1.120 27.557 28.738 -0.101 0.000 0.911 452 Q HN 0.838 nan 8.270 nan 0.000 0.438 453 c N 0.263 118.842 118.600 -0.035 0.000 2.436 453 c HA -0.101 4.470 4.570 0.001 0.000 0.277 453 c C 2.978 177.099 174.090 0.051 0.000 1.241 453 c CA 1.061 57.403 56.329 0.022 0.000 1.721 453 c CB -0.984 41.552 42.510 0.042 0.000 2.043 453 c HN 0.487 nan 8.230 nan 0.000 0.472 454 S N 0.559 116.304 115.700 0.075 0.000 2.368 454 S HA -0.190 4.281 4.470 0.001 0.000 0.225 454 S C 1.821 176.491 174.600 0.116 0.000 1.030 454 S CA 1.417 59.686 58.200 0.115 0.000 0.999 454 S CB -0.281 63.083 63.200 0.273 0.000 0.844 454 S HN 0.645 nan 8.310 nan 0.000 0.459 455 K N 1.020 121.506 120.400 0.142 0.000 2.026 455 K HA -0.111 4.210 4.320 0.001 0.000 0.208 455 K C 2.499 179.226 176.600 0.211 0.000 1.048 455 K CA 1.074 57.514 56.287 0.254 0.000 0.929 455 K CB -0.203 32.359 32.500 0.103 0.000 0.713 455 K HN 0.239 nan 8.250 nan 0.000 0.439 456 Q N 0.973 120.841 119.800 0.113 0.000 2.061 456 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 456 Q C 2.054 178.113 176.000 0.098 0.000 0.984 456 Q CA 2.020 57.888 55.803 0.108 0.000 0.846 456 Q CB -0.021 28.753 28.738 0.061 0.000 0.902 456 Q HN 0.229 nan 8.270 nan 0.000 0.421 457 S N 0.743 116.479 115.700 0.060 0.000 2.356 457 S HA -0.093 4.377 4.470 0.001 0.000 0.223 457 S C 2.070 176.661 174.600 -0.015 0.000 1.032 457 S CA 1.231 59.443 58.200 0.020 0.000 1.005 457 S CB -0.260 62.952 63.200 0.021 0.000 0.867 457 S HN 0.368 nan 8.310 nan 0.000 0.449 458 I N 0.040 120.595 120.570 -0.026 0.000 2.252 458 I HA -0.175 3.995 4.170 0.001 0.000 0.245 458 I C 2.273 178.293 176.117 -0.162 0.000 1.102 458 I CA 1.280 62.484 61.300 -0.159 0.000 1.385 458 I CB -0.339 37.419 38.000 -0.403 0.000 1.064 458 I HN 0.255 nan 8.210 nan 0.000 0.414 459 Y N 2.148 122.357 120.300 -0.151 0.000 2.403 459 Y HA -0.186 4.365 4.550 0.001 0.000 0.291 459 Y C 2.268 178.042 175.900 -0.211 0.000 1.143 459 Y CA 1.295 59.289 58.100 -0.176 0.000 1.257 459 Y CB -0.272 38.157 38.460 -0.052 0.000 0.984 459 Y HN 0.036 nan 8.280 nan 0.000 0.550 460 K N -1.112 119.164 120.400 -0.205 0.000 2.147 460 K HA -0.114 4.207 4.320 0.001 0.000 0.205 460 K C 1.613 178.028 176.600 -0.309 0.000 1.049 460 K CA 1.837 57.972 56.287 -0.253 0.000 0.936 460 K CB -0.118 32.306 32.500 -0.126 0.000 0.722 460 K HN 0.484 nan 8.250 nan 0.000 0.446 461 T N -2.651 111.728 114.554 -0.292 0.000 2.986 461 T HA 0.166 4.517 4.350 0.001 0.000 0.264 461 T C 1.626 176.120 174.700 -0.343 0.000 0.964 461 T CA -0.420 61.513 62.100 -0.279 0.000 0.895 461 T CB -0.134 68.615 68.868 -0.198 0.000 1.163 461 T HN 0.043 nan 8.240 nan 0.000 0.517 462 I N 2.568 122.906 120.570 -0.387 0.000 2.113 462 I HA -0.235 3.936 4.170 0.001 0.000 0.242 462 I C 2.987 178.834 176.117 -0.449 0.000 1.064 462 I CA 2.617 63.661 61.300 -0.426 0.000 1.320 462 I CB -0.445 37.293 38.000 -0.437 0.000 1.028 462 I HN 0.536 nan 8.210 nan 0.000 0.406 463 E N 0.180 120.145 120.200 -0.391 0.000 2.077 463 E HA -0.260 4.091 4.350 0.001 0.000 0.193 463 E C 2.145 178.607 176.600 -0.231 0.000 0.989 463 E CA 1.769 58.038 56.400 -0.219 0.000 0.800 463 E CB -1.236 28.345 29.700 -0.198 0.000 0.746 463 E HN 0.806 nan 8.360 nan 0.000 0.452 464 S N 0.717 116.259 115.700 -0.264 0.000 2.368 464 S HA -0.180 4.291 4.470 0.001 0.000 0.225 464 S C 2.068 176.519 174.600 -0.248 0.000 1.030 464 S CA 1.350 59.422 58.200 -0.214 0.000 0.999 464 S CB -0.006 63.078 63.200 -0.193 0.000 0.844 464 S HN 0.413 nan 8.310 nan 0.000 0.459 465 K N 2.018 122.209 120.400 -0.347 0.000 2.103 465 K HA 0.228 4.549 4.320 0.001 0.000 0.204 465 K C 2.546 178.755 176.600 -0.651 0.000 1.052 465 K CA 1.189 57.227 56.287 -0.415 0.000 0.945 465 K CB -1.094 31.144 32.500 -0.437 0.000 0.722 465 K HN 0.490 nan 8.250 nan 0.000 0.443 466 A N 1.769 124.033 122.820 -0.928 0.000 1.908 466 A HA -0.199 4.122 4.320 0.001 0.000 0.218 466 A C 2.171 179.598 177.584 -0.263 0.000 1.181 466 A CA 1.368 52.837 52.037 -0.946 0.000 0.627 466 A CB -0.335 18.425 19.000 -0.399 0.000 0.818 466 A HN 0.220 nan 8.150 nan 0.000 0.445 467 Q N -0.647 119.051 119.800 -0.170 0.000 2.167 467 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 467 Q C 1.951 177.916 176.000 -0.057 0.000 0.970 467 Q CA 1.634 57.397 55.803 -0.066 0.000 0.855 467 Q CB -0.277 28.431 28.738 -0.051 0.000 0.911 467 Q HN 0.896 nan 8.270 nan 0.000 0.438 468 E N -0.599 119.542 120.200 -0.098 0.000 2.046 468 E HA -0.129 4.222 4.350 0.001 0.000 0.190 468 E C 1.476 178.071 176.600 -0.009 0.000 0.982 468 E CA 1.586 57.950 56.400 -0.060 0.000 0.800 468 E CB 0.270 29.920 29.700 -0.083 0.000 0.756 468 E HN 0.470 nan 8.360 nan 0.000 0.449 469 c N -1.085 117.540 118.600 0.042 0.000 4.015 469 c HA 0.468 5.039 4.570 0.001 0.000 0.323 469 c C 0.082 174.339 174.090 0.279 0.000 1.724 469 c CA -0.998 55.407 56.329 0.127 0.000 1.828 469 c CB -0.946 41.622 42.510 0.095 0.000 3.083 469 c HN -0.001 nan 8.230 nan 0.000 0.640 470 F N 3.158 123.107 119.950 -0.001 0.000 2.410 470 F HA 0.569 5.097 4.527 0.001 0.000 0.334 470 F C 0.821 176.632 175.800 0.018 0.000 1.134 470 F CA 0.124 58.138 58.000 0.024 0.000 1.227 470 F CB 0.458 39.506 39.000 0.080 0.000 1.194 470 F HN 0.352 nan 8.300 nan 0.000 0.571 471 Q N -0.089 119.808 119.800 0.161 0.000 2.814 471 Q HA 0.326 4.666 4.340 0.001 0.000 0.283 471 Q C -0.841 175.188 176.000 0.049 0.000 1.071 471 Q CA -1.110 54.740 55.803 0.078 0.000 0.849 471 Q CB 1.946 30.704 28.738 0.033 0.000 1.437 471 Q HN 0.576 nan 8.270 nan 0.000 0.492 472 E N 1.072 121.286 120.200 0.023 0.000 2.354 472 E HA 0.082 4.432 4.350 0.001 0.000 0.269 472 E C -0.686 175.907 176.600 -0.011 0.000 1.036 472 E CA -0.289 56.112 56.400 0.002 0.000 0.876 472 E CB 0.851 30.552 29.700 0.002 0.000 1.009 472 E HN 0.284 nan 8.360 nan 0.000 0.416 473 R N 2.513 122.999 120.500 -0.024 0.000 2.480 473 R HA 0.024 4.365 4.340 0.001 0.000 0.303 473 R C -0.450 175.840 176.300 -0.016 0.000 0.985 473 R CA 0.085 56.170 56.100 -0.025 0.000 1.051 473 R CB 0.383 30.665 30.300 -0.031 0.000 0.935 473 R HN 0.426 nan 8.270 nan 0.000 0.410 474 S N 0.000 115.692 115.700 -0.013 0.000 2.498 474 S HA 0.000 4.471 4.470 0.001 0.000 0.327 474 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 474 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517