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 3hv0_1_A DATA FIRST_RESID 220 DATA SEQUENCE NKLIDKFGCK LITKDMIERM ERLTGQKAHH FFRRNIFLSH RDFEKILDVY DATA SEQUENCE EKGELFYLYT GRGPSSESLH VGHLVPFLFT KYLQDTFKVP LVIQLTDDEK DATA SEQUENCE FIFKSNLTLE ETHNYAYENM KDIIACGFDP ELTFIFTNLE YIAELYPDIL DATA SEQUENCE RIEKKISCSQ IKSIFGFKDS CNVGKFAFPA VQAAPAFSSS FPHIFGGRTD DATA SEQUENCE IHCLVPHAID QDPYFRMVRD VAPRLGYLKP SSIHSIFLPS XXXXXXXXXX DATA SEQUENCE XXXNSSIFVN DNEESIRNKI MKYAFSGGQA TEEEQXXXGA NLDVDVSWQY DATA SEQUENCE LRFLMEDDEK LEEIGKKYSS GEMLSGEIKS ILVQELVKLT KNHQKNREAI DATA SEQUENCE NDDVIAKFTN KSREQLLK 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 220 N HA 0.000 nan 4.740 nan 0.000 0.220 220 N C 0.000 175.481 175.510 -0.049 0.000 1.280 220 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 220 N CB 0.000 38.466 38.487 -0.034 0.000 1.341 221 K N 0.763 121.130 120.400 -0.055 0.000 2.214 221 K HA 0.282 4.595 4.320 -0.011 0.000 0.201 221 K C 2.035 178.601 176.600 -0.057 0.000 1.049 221 K CA 0.373 56.636 56.287 -0.040 0.000 0.978 221 K CB 0.263 32.747 32.500 -0.027 0.000 0.842 221 K HN 0.230 nan 8.250 nan 0.000 0.474 222 L N -0.750 120.407 121.223 -0.110 0.000 2.042 222 L HA -0.065 4.268 4.340 -0.011 0.000 0.210 222 L C 2.175 178.867 176.870 -0.296 0.000 1.076 222 L CA 1.559 56.275 54.840 -0.207 0.000 0.749 222 L CB -0.637 41.228 42.059 -0.324 0.000 0.893 222 L HN 0.059 nan 8.230 nan 0.000 0.432 223 I N 0.639 121.064 120.570 -0.243 0.000 2.361 223 I HA -0.267 3.896 4.170 -0.011 0.000 0.251 223 I C 1.837 177.931 176.117 -0.039 0.000 1.133 223 I CA 1.562 62.753 61.300 -0.182 0.000 1.413 223 I CB -0.148 37.787 38.000 -0.108 0.000 1.073 223 I HN 0.395 nan 8.210 nan 0.000 0.424 224 D N 0.433 120.823 120.400 -0.017 0.000 2.120 224 D HA -0.199 4.434 4.640 -0.011 0.000 0.202 224 D C 2.002 178.343 176.300 0.068 0.000 0.972 224 D CA 1.000 55.015 54.000 0.026 0.000 0.837 224 D CB -0.299 40.510 40.800 0.015 0.000 0.989 224 D HN 0.282 nan 8.370 nan 0.000 0.469 225 K N 0.083 120.527 120.400 0.074 0.000 2.074 225 K HA -0.190 4.123 4.320 -0.011 0.000 0.209 225 K C 1.885 178.630 176.600 0.241 0.000 1.048 225 K CA 1.096 57.462 56.287 0.133 0.000 0.926 225 K CB -0.274 32.309 32.500 0.138 0.000 0.713 225 K HN -0.053 nan 8.250 nan 0.000 0.444 226 F N 0.121 120.057 119.950 -0.022 0.000 2.202 226 F HA 0.014 4.534 4.527 -0.011 0.000 0.301 226 F C 1.821 177.613 175.800 -0.013 0.000 1.082 226 F CA 1.565 59.548 58.000 -0.030 0.000 1.313 226 F CB -0.377 38.602 39.000 -0.035 0.000 1.024 226 F HN 0.470 nan 8.300 nan 0.000 0.495 227 G N -1.515 107.397 108.800 0.186 0.000 2.143 227 G HA2 -0.209 3.745 3.960 -0.011 0.000 0.175 227 G HA3 -0.209 3.745 3.960 -0.011 0.000 0.175 227 G C 0.101 175.055 174.900 0.089 0.000 1.004 227 G CA -0.274 44.887 45.100 0.101 0.000 0.671 227 G HN 0.327 nan 8.290 nan 0.000 0.512 228 C N 0.023 119.391 119.300 0.113 0.000 2.480 228 C HA 0.783 5.236 4.460 -0.011 0.000 0.358 228 C C 0.793 175.773 174.990 -0.017 0.000 1.309 228 C CA -0.259 58.807 59.018 0.080 0.000 2.465 228 C CB 1.138 28.978 27.740 0.166 0.000 2.379 228 C HN 0.509 nan 8.230 nan 0.000 0.642 229 K N 0.285 120.604 120.400 -0.135 0.000 2.316 229 K HA 0.620 4.934 4.320 -0.011 0.000 0.251 229 K C -1.235 175.384 176.600 0.033 0.000 0.934 229 K CA -0.497 55.723 56.287 -0.110 0.000 0.802 229 K CB 1.187 33.527 32.500 -0.266 0.000 1.171 229 K HN 0.297 nan 8.250 nan 0.000 0.426 230 L N 3.064 124.347 121.223 0.099 0.000 2.417 230 L HA 0.306 4.640 4.340 -0.011 0.000 0.268 230 L C -0.074 176.925 176.870 0.215 0.000 1.158 230 L CA 0.141 55.060 54.840 0.132 0.000 0.819 230 L CB 0.512 42.615 42.059 0.074 0.000 1.112 230 L HN 0.522 nan 8.230 nan 0.000 0.458 231 I N 2.070 122.746 120.570 0.175 0.000 2.471 231 I HA 0.113 4.276 4.170 -0.011 0.000 0.286 231 I C 0.562 176.724 176.117 0.076 0.000 1.079 231 I CA -0.166 61.197 61.300 0.105 0.000 1.398 231 I CB 0.555 38.610 38.000 0.092 0.000 1.403 231 I HN 0.680 nan 8.210 nan 0.000 0.530 232 T N 2.268 116.852 114.554 0.050 0.000 2.928 232 T HA 0.308 4.651 4.350 -0.011 0.000 0.284 232 T C 0.899 175.606 174.700 0.013 0.000 1.008 232 T CA -0.930 61.194 62.100 0.041 0.000 1.057 232 T CB 2.041 70.937 68.868 0.048 0.000 1.018 232 T HN 0.521 nan 8.240 nan 0.000 0.493 233 K N 0.620 121.027 120.400 0.012 0.000 2.063 233 K HA -0.172 4.141 4.320 -0.011 0.000 0.208 233 K C 1.587 178.178 176.600 -0.016 0.000 1.048 233 K CA 1.961 58.246 56.287 -0.005 0.000 0.928 233 K CB -0.267 32.235 32.500 0.004 0.000 0.713 233 K HN 0.642 nan 8.250 nan 0.000 0.442 234 D N 0.693 121.091 120.400 -0.003 0.000 2.127 234 D HA -0.219 4.415 4.640 -0.011 0.000 0.190 234 D C 1.851 178.141 176.300 -0.015 0.000 1.000 234 D CA 1.410 55.407 54.000 -0.006 0.000 0.839 234 D CB -0.223 40.580 40.800 0.005 0.000 0.955 234 D HN 0.158 nan 8.370 nan 0.000 0.446 235 M N -0.200 119.394 119.600 -0.010 0.000 2.106 235 M HA -0.173 4.300 4.480 -0.011 0.000 0.259 235 M C 2.176 178.456 176.300 -0.033 0.000 1.068 235 M CA 1.259 56.555 55.300 -0.007 0.000 1.100 235 M CB -0.128 32.477 32.600 0.007 0.000 1.351 235 M HN 0.037 nan 8.290 nan 0.000 0.404 236 I N -0.866 119.646 120.570 -0.097 0.000 2.233 236 I HA -0.255 3.908 4.170 -0.011 0.000 0.243 236 I C 2.400 178.429 176.117 -0.146 0.000 1.093 236 I CA 1.169 62.331 61.300 -0.230 0.000 1.380 236 I CB -0.517 37.326 38.000 -0.262 0.000 1.067 236 I HN 0.340 nan 8.210 nan 0.000 0.413 237 E N 1.423 121.575 120.200 -0.080 0.000 2.085 237 E HA -0.314 4.029 4.350 -0.011 0.000 0.194 237 E C 2.335 178.912 176.600 -0.038 0.000 0.994 237 E CA 1.397 57.767 56.400 -0.049 0.000 0.801 237 E CB -0.021 29.662 29.700 -0.028 0.000 0.743 237 E HN 0.276 nan 8.360 nan 0.000 0.453 238 R N 0.204 120.684 120.500 -0.033 0.000 2.120 238 R HA -0.173 4.160 4.340 -0.011 0.000 0.234 238 R C 2.451 178.747 176.300 -0.007 0.000 1.123 238 R CA 1.735 57.825 56.100 -0.018 0.000 0.975 238 R CB -0.222 30.064 30.300 -0.023 0.000 0.866 238 R HN 0.297 nan 8.270 nan 0.000 0.446 239 M N 0.467 120.058 119.600 -0.015 0.000 2.081 239 M HA -0.109 4.365 4.480 -0.011 0.000 0.261 239 M C 1.615 177.896 176.300 -0.031 0.000 1.075 239 M CA 1.827 57.131 55.300 0.006 0.000 1.133 239 M CB -0.066 32.547 32.600 0.021 0.000 1.330 239 M HN 0.118 nan 8.290 nan 0.000 0.414 240 E N 0.071 120.240 120.200 -0.051 0.000 2.114 240 E HA -0.297 4.046 4.350 -0.011 0.000 0.199 240 E C 2.113 178.701 176.600 -0.021 0.000 1.008 240 E CA 1.655 58.033 56.400 -0.038 0.000 0.810 240 E CB -0.301 29.381 29.700 -0.031 0.000 0.739 240 E HN 0.468 nan 8.360 nan 0.000 0.456 241 R N 0.415 120.909 120.500 -0.011 0.000 2.103 241 R HA -0.156 4.177 4.340 -0.011 0.000 0.242 241 R C 2.021 178.334 176.300 0.021 0.000 1.142 241 R CA 1.053 57.156 56.100 0.004 0.000 0.960 241 R CB -0.185 30.118 30.300 0.005 0.000 0.858 241 R HN 0.089 nan 8.270 nan 0.000 0.439 242 L N -0.445 120.802 121.223 0.039 0.000 2.567 242 L HA 0.085 4.418 4.340 -0.011 0.000 0.225 242 L C 1.373 178.318 176.870 0.126 0.000 1.119 242 L CA 1.477 56.380 54.840 0.104 0.000 0.871 242 L CB 0.357 42.518 42.059 0.169 0.000 1.036 242 L HN 0.422 nan 8.230 nan 0.000 0.459 243 T N -6.566 107.993 114.554 0.008 0.000 2.975 243 T HA 0.325 4.669 4.350 -0.011 0.000 0.261 243 T C 1.414 176.089 174.700 -0.041 0.000 0.984 243 T CA 0.372 62.440 62.100 -0.053 0.000 0.911 243 T CB 0.444 69.129 68.868 -0.305 0.000 1.127 243 T HN 0.231 nan 8.240 nan 0.000 0.514 244 G N 1.309 110.096 108.800 -0.022 0.000 2.162 244 G HA2 -0.246 3.708 3.960 -0.011 0.000 0.260 244 G HA3 -0.246 3.708 3.960 -0.011 0.000 0.260 244 G C -0.205 174.684 174.900 -0.019 0.000 0.976 244 G CA 0.340 45.432 45.100 -0.013 0.000 0.655 244 G HN 0.715 nan 8.290 nan 0.000 0.533 245 Q N -0.197 119.583 119.800 -0.033 0.000 2.309 245 Q HA 0.481 4.815 4.340 -0.011 0.000 0.264 245 Q C 0.384 176.401 176.000 0.028 0.000 1.008 245 Q CA -0.803 55.000 55.803 -0.000 0.000 0.853 245 Q CB 1.667 30.401 28.738 -0.007 0.000 1.314 245 Q HN 0.423 nan 8.270 nan 0.000 0.448 246 K N 0.950 121.375 120.400 0.041 0.000 2.319 246 K HA 0.351 4.665 4.320 -0.011 0.000 0.265 246 K C -0.658 175.992 176.600 0.082 0.000 1.000 246 K CA -0.188 56.121 56.287 0.037 0.000 0.943 246 K CB 0.650 33.160 32.500 0.017 0.000 0.950 246 K HN 0.599 nan 8.250 nan 0.000 0.485 247 A N 3.270 126.122 122.820 0.055 0.000 2.388 247 A HA 0.081 4.394 4.320 -0.011 0.000 0.257 247 A C -0.222 177.377 177.584 0.024 0.000 1.095 247 A CA -0.453 51.644 52.037 0.099 0.000 0.791 247 A CB 0.066 19.074 19.000 0.014 0.000 1.029 247 A HN 0.886 nan 8.150 nan 0.000 0.489 248 H N 2.104 120.985 119.070 -0.316 0.000 2.972 248 H HA -0.043 4.506 4.556 -0.010 0.000 0.343 248 H C 1.436 176.628 175.328 -0.228 0.000 1.054 248 H CA 1.002 56.657 56.048 -0.656 0.000 1.412 248 H CB 0.517 29.391 29.762 -1.480 0.000 1.385 248 H HN 0.946 nan 8.280 nan 0.000 0.600 249 H N 4.227 122.985 119.070 -0.520 0.000 2.489 249 H HA -0.129 4.421 4.556 -0.010 0.000 0.293 249 H C 1.241 176.584 175.328 0.026 0.000 1.066 249 H CA 0.626 56.540 56.048 -0.224 0.000 1.305 249 H CB -0.289 29.297 29.762 -0.294 0.000 1.386 249 H HN 0.385 nan 8.280 nan 0.000 0.551 250 F N 0.762 120.597 119.950 -0.191 0.000 2.373 250 F HA -0.048 4.472 4.527 -0.012 0.000 0.300 250 F C 1.810 177.497 175.800 -0.190 0.000 1.080 250 F CA 0.145 58.025 58.000 -0.200 0.000 1.417 250 F CB -0.968 37.900 39.000 -0.221 0.000 1.070 250 F HN 0.080 nan 8.300 nan 0.000 0.546 251 F N 0.358 120.394 119.950 0.144 0.000 2.074 251 F HA -0.035 4.484 4.527 -0.013 0.000 0.290 251 F C 2.427 178.245 175.800 0.030 0.000 1.118 251 F CA 1.057 59.100 58.000 0.072 0.000 1.199 251 F CB -0.883 38.165 39.000 0.080 0.000 1.012 251 F HN -0.243 nan 8.300 nan 0.000 0.472 252 R N 0.218 120.864 120.500 0.242 0.000 2.103 252 R HA -0.147 4.186 4.340 -0.011 0.000 0.242 252 R C 1.782 178.124 176.300 0.071 0.000 1.142 252 R CA 1.309 57.484 56.100 0.124 0.000 0.960 252 R CB -0.511 29.845 30.300 0.094 0.000 0.858 252 R HN 0.223 nan 8.270 nan 0.000 0.439 253 R N 0.821 121.351 120.500 0.051 0.000 2.310 253 R HA 0.090 4.423 4.340 -0.011 0.000 0.202 253 R C 0.003 176.248 176.300 -0.091 0.000 0.933 253 R CA -0.042 56.041 56.100 -0.029 0.000 1.054 253 R CB -0.319 29.942 30.300 -0.066 0.000 0.985 253 R HN 0.298 nan 8.270 nan 0.000 0.489 254 N N 1.086 119.754 118.700 -0.053 0.000 2.740 254 N HA -0.181 4.553 4.740 -0.011 0.000 0.248 254 N C 0.627 176.002 175.510 -0.225 0.000 1.062 254 N CA 0.696 53.692 53.050 -0.091 0.000 0.704 254 N CB -0.985 37.465 38.487 -0.061 0.000 0.968 254 N HN 0.250 nan 8.380 nan 0.000 0.547 255 I N -1.203 119.171 120.570 -0.327 0.000 2.339 255 I HA -0.002 4.162 4.170 -0.011 0.000 0.245 255 I C 0.954 176.687 176.117 -0.640 0.000 1.096 255 I CA 0.885 61.828 61.300 -0.595 0.000 1.408 255 I CB -0.331 37.120 38.000 -0.915 0.000 1.092 255 I HN 0.004 nan 8.210 nan 0.000 0.423 256 F N 3.196 122.805 119.950 -0.569 0.000 2.335 256 F HA 0.147 4.667 4.527 -0.011 0.000 0.365 256 F C 0.841 176.435 175.800 -0.342 0.000 1.122 256 F CA -0.516 57.131 58.000 -0.589 0.000 1.151 256 F CB 0.666 39.026 39.000 -1.067 0.000 1.282 256 F HN -0.072 nan 8.300 nan 0.000 0.513 257 L N -0.182 120.961 121.223 -0.133 0.000 2.638 257 L HA 0.402 4.735 4.340 -0.011 0.000 0.232 257 L C 0.349 177.227 176.870 0.013 0.000 1.099 257 L CA -0.124 54.688 54.840 -0.048 0.000 0.883 257 L CB -0.859 41.155 42.059 -0.075 0.000 1.136 257 L HN 0.328 nan 8.230 nan 0.000 0.492 258 S N -0.736 114.962 115.700 -0.004 0.000 2.595 258 S HA 0.786 5.249 4.470 -0.011 0.000 0.281 258 S C -1.215 173.292 174.600 -0.156 0.000 1.117 258 S CA -0.350 57.866 58.200 0.027 0.000 0.873 258 S CB 1.169 64.450 63.200 0.134 0.000 1.108 258 S HN 0.742 nan 8.310 nan 0.000 0.477 259 H N -0.008 118.884 119.070 -0.297 0.000 3.014 259 H HA 0.706 5.254 4.556 -0.013 0.000 0.337 259 H C -1.366 173.896 175.328 -0.109 0.000 1.320 259 H CA -1.150 54.654 56.048 -0.407 0.000 1.128 259 H CB 0.966 30.632 29.762 -0.159 0.000 1.862 259 H HN 0.471 nan 8.280 nan 0.000 0.536 260 R N 1.167 121.620 120.500 -0.080 0.000 2.451 260 R HA 0.224 4.558 4.340 -0.011 0.000 0.307 260 R C -1.098 175.292 176.300 0.151 0.000 0.965 260 R CA -0.844 55.264 56.100 0.012 0.000 0.865 260 R CB 1.089 31.483 30.300 0.155 0.000 1.174 260 R HN 0.836 nan 8.270 nan 0.000 0.455 261 D N 1.600 122.098 120.400 0.164 0.000 2.811 261 D HA -0.247 4.386 4.640 -0.011 0.000 0.231 261 D C 0.434 176.837 176.300 0.171 0.000 1.157 261 D CA 0.871 54.968 54.000 0.161 0.000 0.716 261 D CB -0.992 39.858 40.800 0.083 0.000 1.077 261 D HN 0.536 nan 8.370 nan 0.000 0.428 262 F N 1.572 121.641 119.950 0.199 0.000 2.216 262 F HA -0.199 4.322 4.527 -0.009 0.000 0.300 262 F C 2.286 178.011 175.800 -0.124 0.000 1.085 262 F CA 1.780 59.763 58.000 -0.030 0.000 1.326 262 F CB 0.223 39.156 39.000 -0.112 0.000 1.027 262 F HN 0.065 nan 8.300 nan 0.000 0.497 263 E N 1.228 121.374 120.200 -0.091 0.000 2.204 263 E HA -0.209 4.134 4.350 -0.011 0.000 0.195 263 E C 2.075 178.521 176.600 -0.256 0.000 0.990 263 E CA 1.714 57.995 56.400 -0.198 0.000 0.821 263 E CB -1.038 28.644 29.700 -0.030 0.000 0.750 263 E HN 0.446 nan 8.360 nan 0.000 0.477 264 K N 1.250 121.515 120.400 -0.224 0.000 2.097 264 K HA -0.039 4.274 4.320 -0.011 0.000 0.206 264 K C 2.254 178.569 176.600 -0.476 0.000 1.049 264 K CA 1.516 57.626 56.287 -0.295 0.000 0.933 264 K CB -0.881 31.471 32.500 -0.246 0.000 0.717 264 K HN 0.130 nan 8.250 nan 0.000 0.442 265 I N 1.201 121.407 120.570 -0.608 0.000 2.226 265 I HA -0.164 3.999 4.170 -0.011 0.000 0.245 265 I C 2.404 178.071 176.117 -0.749 0.000 1.100 265 I CA 0.975 61.750 61.300 -0.875 0.000 1.374 265 I CB -0.254 37.053 38.000 -1.155 0.000 1.057 265 I HN 0.239 nan 8.210 nan 0.000 0.413 266 L N -0.394 120.431 121.223 -0.665 0.000 2.141 266 L HA -0.182 4.151 4.340 -0.011 0.000 0.209 266 L C 2.088 178.843 176.870 -0.193 0.000 1.094 266 L CA 0.973 55.587 54.840 -0.376 0.000 0.763 266 L CB -0.756 41.086 42.059 -0.362 0.000 0.908 266 L HN 0.224 nan 8.230 nan 0.000 0.437 267 D N 0.018 120.279 120.400 -0.231 0.000 2.104 267 D HA -0.165 4.469 4.640 -0.011 0.000 0.194 267 D C 2.358 178.585 176.300 -0.121 0.000 0.994 267 D CA 1.182 55.092 54.000 -0.149 0.000 0.830 267 D CB -0.205 40.502 40.800 -0.156 0.000 0.959 267 D HN 0.052 nan 8.370 nan 0.000 0.452 268 V N 0.224 120.026 119.914 -0.187 0.000 2.295 268 V HA -0.264 3.849 4.120 -0.011 0.000 0.246 268 V C 2.182 178.281 176.094 0.010 0.000 1.049 268 V CA 1.412 63.645 62.300 -0.111 0.000 1.024 268 V CB -0.510 31.194 31.823 -0.199 0.000 0.648 268 V HN 0.208 nan 8.190 nan 0.000 0.447 269 Y N 0.791 121.024 120.300 -0.112 0.000 2.293 269 Y HA -0.160 4.381 4.550 -0.015 0.000 0.291 269 Y C 2.486 178.406 175.900 0.033 0.000 1.137 269 Y CA 1.683 59.802 58.100 0.033 0.000 1.202 269 Y CB -0.059 38.451 38.460 0.084 0.000 0.990 269 Y HN 0.372 nan 8.280 nan 0.000 0.537 270 E N -0.103 120.136 120.200 0.066 0.000 2.160 270 E HA -0.237 4.106 4.350 -0.011 0.000 0.195 270 E C 2.016 178.590 176.600 -0.045 0.000 0.991 270 E CA 1.579 57.983 56.400 0.007 0.000 0.810 270 E CB -0.126 29.572 29.700 -0.003 0.000 0.742 270 E HN 0.456 nan 8.360 nan 0.000 0.466 271 K N 0.183 120.554 120.400 -0.048 0.000 2.458 271 K HA 0.161 4.474 4.320 -0.011 0.000 0.194 271 K C 1.322 177.885 176.600 -0.062 0.000 1.024 271 K CA 0.787 57.048 56.287 -0.043 0.000 1.108 271 K CB -0.398 32.089 32.500 -0.022 0.000 0.846 271 K HN 0.318 nan 8.250 nan 0.000 0.518 272 G N 0.418 109.143 108.800 -0.125 0.000 2.179 272 G HA2 -0.253 3.700 3.960 -0.011 0.000 0.260 272 G HA3 -0.253 3.700 3.960 -0.011 0.000 0.260 272 G C -0.036 174.808 174.900 -0.094 0.000 0.977 272 G CA 0.363 45.373 45.100 -0.149 0.000 0.641 272 G HN 0.648 nan 8.290 nan 0.000 0.533 273 E N -0.282 119.899 120.200 -0.032 0.000 2.313 273 E HA 0.579 4.923 4.350 -0.011 0.000 0.272 273 E C -0.025 176.664 176.600 0.148 0.000 1.038 273 E CA -0.845 55.590 56.400 0.058 0.000 0.863 273 E CB 1.406 31.160 29.700 0.090 0.000 1.060 273 E HN 0.104 nan 8.360 nan 0.000 0.402 274 L N 2.291 123.614 121.223 0.167 0.000 2.416 274 L HA 0.443 4.777 4.340 -0.011 0.000 0.262 274 L C -0.226 176.834 176.870 0.316 0.000 1.093 274 L CA 0.086 55.054 54.840 0.212 0.000 0.801 274 L CB 0.204 42.337 42.059 0.124 0.000 1.191 274 L HN 0.527 nan 8.230 nan 0.000 0.459 275 F N -0.467 119.570 119.950 0.145 0.000 2.894 275 F HA 0.770 5.285 4.527 -0.021 0.000 0.332 275 F C -1.178 174.751 175.800 0.214 0.000 1.192 275 F CA -1.372 56.703 58.000 0.124 0.000 0.980 275 F CB 1.447 40.459 39.000 0.020 0.000 1.448 275 F HN 0.413 nan 8.300 nan 0.000 0.514 276 Y N -0.019 120.342 120.300 0.103 0.000 2.581 276 Y HA 0.824 5.357 4.550 -0.028 0.000 0.345 276 Y C -2.028 173.977 175.900 0.175 0.000 1.036 276 Y CA -2.038 56.083 58.100 0.036 0.000 1.042 276 Y CB 1.265 39.827 38.460 0.171 0.000 1.289 276 Y HN 0.714 nan 8.280 nan 0.000 0.471 277 L N 3.273 124.610 121.223 0.191 0.000 2.334 277 L HA 0.467 4.801 4.340 -0.011 0.000 0.275 277 L C -1.255 175.758 176.870 0.239 0.000 1.036 277 L CA -1.046 53.875 54.840 0.135 0.000 0.807 277 L CB 1.412 43.543 42.059 0.120 0.000 1.231 277 L HN 0.744 nan 8.230 nan 0.000 0.438 278 Y N 1.697 122.002 120.300 0.009 0.000 2.354 278 Y HA 0.608 5.151 4.550 -0.011 0.000 0.330 278 Y C -0.727 175.183 175.900 0.017 0.000 1.011 278 Y CA -0.771 57.376 58.100 0.077 0.000 1.099 278 Y CB 1.890 40.432 38.460 0.136 0.000 1.179 278 Y HN 0.581 nan 8.280 nan 0.000 0.442 279 T N 3.260 117.770 114.554 -0.073 0.000 2.838 279 T HA 0.924 5.267 4.350 -0.011 0.000 0.292 279 T C -0.769 173.823 174.700 -0.180 0.000 1.113 279 T CA -0.123 61.797 62.100 -0.300 0.000 1.008 279 T CB 1.645 70.341 68.868 -0.288 0.000 1.259 279 T HN 1.119 nan 8.240 nan 0.000 0.520 280 G N 0.552 109.247 108.800 -0.174 0.000 2.645 280 G HA2 0.667 4.620 3.960 -0.011 0.000 0.292 280 G HA3 0.667 4.620 3.960 -0.011 0.000 0.292 280 G C -1.932 173.033 174.900 0.108 0.000 1.415 280 G CA -0.782 44.328 45.100 0.016 0.000 0.785 280 G HN 0.715 nan 8.290 nan 0.000 0.483 281 R N -0.941 119.632 120.500 0.121 0.000 2.536 281 R HA 0.600 4.933 4.340 -0.011 0.000 0.269 281 R C -0.535 175.763 176.300 -0.003 0.000 1.113 281 R CA -0.064 56.093 56.100 0.095 0.000 0.948 281 R CB 1.328 31.728 30.300 0.167 0.000 1.237 281 R HN 1.113 nan 8.270 nan 0.000 0.441 282 G N 4.410 113.179 108.800 -0.051 0.000 2.428 282 G HA2 0.383 4.336 3.960 -0.011 0.000 0.320 282 G HA3 0.383 4.336 3.960 -0.011 0.000 0.320 282 G C -2.263 172.602 174.900 -0.058 0.000 1.098 282 G CA -1.487 43.582 45.100 -0.052 0.000 0.984 282 G HN 0.533 nan 8.290 nan 0.000 0.444 283 P HA 0.091 nan 4.420 nan 0.000 0.249 283 P C 0.798 178.195 177.300 0.161 0.000 1.737 283 P CA -0.158 62.969 63.100 0.045 0.000 1.128 283 P CB 0.503 32.261 31.700 0.096 0.000 1.942 284 S N 0.320 116.075 115.700 0.091 0.000 2.535 284 S HA 0.142 4.605 4.470 -0.011 0.000 0.214 284 S C 0.804 175.461 174.600 0.095 0.000 0.980 284 S CA -0.230 58.070 58.200 0.166 0.000 0.907 284 S CB -0.246 63.016 63.200 0.103 0.000 0.790 284 S HN 0.487 nan 8.310 nan 0.000 0.510 285 S N -0.096 115.509 115.700 -0.158 0.000 2.588 285 S HA 0.500 4.964 4.470 -0.011 0.000 0.275 285 S C 0.164 174.322 174.600 -0.737 0.000 1.130 285 S CA -0.775 57.132 58.200 -0.489 0.000 0.855 285 S CB 1.850 64.954 63.200 -0.159 0.000 1.116 285 S HN 0.079 nan 8.310 nan 0.000 0.472 286 E N 0.669 120.301 120.200 -0.946 0.000 2.150 286 E HA 0.004 4.348 4.350 -0.011 0.000 0.193 286 E C 0.417 176.836 176.600 -0.302 0.000 0.985 286 E CA 0.666 56.695 56.400 -0.619 0.000 0.814 286 E CB 0.163 29.589 29.700 -0.456 0.000 0.752 286 E HN 0.577 nan 8.360 nan 0.000 0.466 287 S N -0.485 115.046 115.700 -0.281 0.000 2.566 287 S HA 0.416 4.879 4.470 -0.011 0.000 0.298 287 S C -0.875 173.739 174.600 0.023 0.000 1.083 287 S CA -0.928 57.210 58.200 -0.103 0.000 0.978 287 S CB 0.938 64.086 63.200 -0.087 0.000 1.073 287 S HN 0.048 nan 8.310 nan 0.000 0.491 288 L N 4.025 125.253 121.223 0.008 0.000 2.397 288 L HA 0.353 4.686 4.340 -0.011 0.000 0.271 288 L C 0.497 177.434 176.870 0.112 0.000 1.148 288 L CA 0.461 55.296 54.840 -0.008 0.000 0.825 288 L CB 0.121 42.151 42.059 -0.048 0.000 1.117 288 L HN 0.744 nan 8.230 nan 0.000 0.456 289 H N 0.917 120.134 119.070 0.244 0.000 2.745 289 H HA 0.089 4.638 4.556 -0.011 0.000 0.373 289 H C 1.092 176.384 175.328 -0.060 0.000 1.226 289 H CA -0.669 55.320 56.048 -0.098 0.000 1.435 289 H CB 0.694 30.289 29.762 -0.279 0.000 1.461 289 H HN 0.393 nan 8.280 nan 0.000 0.616 290 V N 1.651 121.573 119.914 0.013 0.000 2.626 290 V HA -0.169 3.944 4.120 -0.011 0.000 0.252 290 V C 2.336 178.385 176.094 -0.075 0.000 1.067 290 V CA 2.038 64.325 62.300 -0.022 0.000 1.081 290 V CB -0.899 30.922 31.823 -0.005 0.000 0.686 290 V HN 1.059 nan 8.190 nan 0.000 0.468 291 G N -0.650 108.050 108.800 -0.166 0.000 2.422 291 G HA2 -0.252 3.701 3.960 -0.011 0.000 0.218 291 G HA3 -0.252 3.701 3.960 -0.011 0.000 0.218 291 G C 1.280 176.089 174.900 -0.152 0.000 1.146 291 G CA 0.826 45.752 45.100 -0.290 0.000 0.769 291 G HN 0.631 nan 8.290 nan 0.000 0.547 292 H N -0.337 118.771 119.070 0.062 0.000 2.545 292 H HA 0.191 4.741 4.556 -0.011 0.000 0.282 292 H C 2.253 177.731 175.328 0.250 0.000 1.020 292 H CA 0.126 56.260 56.048 0.144 0.000 1.243 292 H CB 0.101 29.938 29.762 0.125 0.000 1.377 292 H HN 0.247 nan 8.280 nan 0.000 0.581 293 L N -0.307 121.074 121.223 0.263 0.000 2.492 293 L HA -0.070 4.263 4.340 -0.011 0.000 0.223 293 L C 1.832 178.900 176.870 0.330 0.000 1.132 293 L CA -0.032 54.987 54.840 0.299 0.000 0.850 293 L CB 0.096 42.250 42.059 0.158 0.000 0.966 293 L HN 0.206 nan 8.230 nan 0.000 0.454 294 V N 0.936 120.977 119.914 0.211 0.000 2.261 294 V HA -0.167 3.946 4.120 -0.011 0.000 0.246 294 V C -0.196 176.076 176.094 0.298 0.000 1.047 294 V CA 2.055 64.448 62.300 0.155 0.000 1.015 294 V CB -1.311 30.453 31.823 -0.098 0.000 0.642 294 V HN 0.363 nan 8.190 nan 0.000 0.446 295 P HA -0.062 nan 4.420 nan 0.000 0.219 295 P C 1.523 178.964 177.300 0.236 0.000 1.150 295 P CA 1.293 64.570 63.100 0.295 0.000 0.814 295 P CB -0.073 31.665 31.700 0.063 0.000 0.787 296 F N -0.699 119.454 119.950 0.337 0.000 2.113 296 F HA -0.081 4.440 4.527 -0.010 0.000 0.297 296 F C 2.301 178.298 175.800 0.328 0.000 1.103 296 F CA 1.196 59.426 58.000 0.383 0.000 1.248 296 F CB -1.319 37.889 39.000 0.347 0.000 0.999 296 F HN -0.234 nan 8.300 nan 0.000 0.475 297 L N -1.498 119.989 121.223 0.441 0.000 2.079 297 L HA -0.256 4.077 4.340 -0.011 0.000 0.210 297 L C 2.409 179.401 176.870 0.204 0.000 1.081 297 L CA 1.290 56.302 54.840 0.287 0.000 0.752 297 L CB -0.718 41.553 42.059 0.354 0.000 0.896 297 L HN 0.131 nan 8.230 nan 0.000 0.433 298 F N 0.911 120.939 119.950 0.131 0.000 2.146 298 F HA -0.193 4.326 4.527 -0.012 0.000 0.298 298 F C 2.521 178.278 175.800 -0.072 0.000 1.096 298 F CA 1.844 59.755 58.000 -0.148 0.000 1.275 298 F CB -0.426 38.490 39.000 -0.141 0.000 1.008 298 F HN -0.060 nan 8.300 nan 0.000 0.480 299 T N 0.609 115.216 114.554 0.088 0.000 2.788 299 T HA -0.206 4.137 4.350 -0.011 0.000 0.268 299 T C 2.129 176.939 174.700 0.182 0.000 1.044 299 T CA 1.362 63.519 62.100 0.095 0.000 1.139 299 T CB -0.286 68.726 68.868 0.241 0.000 0.867 299 T HN 0.126 nan 8.240 nan 0.000 0.454 300 K N 0.463 121.007 120.400 0.240 0.000 2.026 300 K HA -0.147 4.166 4.320 -0.011 0.000 0.208 300 K C 2.203 178.798 176.600 -0.007 0.000 1.048 300 K CA 1.397 57.736 56.287 0.087 0.000 0.929 300 K CB -0.472 31.870 32.500 -0.262 0.000 0.713 300 K HN 0.502 nan 8.250 nan 0.000 0.439 301 Y N 1.583 121.763 120.300 -0.200 0.000 2.165 301 Y HA -0.193 4.351 4.550 -0.010 0.000 0.286 301 Y C 1.943 177.691 175.900 -0.253 0.000 1.155 301 Y CA 1.545 59.494 58.100 -0.253 0.000 1.164 301 Y CB -0.419 37.775 38.460 -0.443 0.000 0.978 301 Y HN -0.002 nan 8.280 nan 0.000 0.513 302 L N 0.269 121.170 121.223 -0.536 0.000 2.141 302 L HA -0.210 4.123 4.340 -0.011 0.000 0.209 302 L C 2.740 179.524 176.870 -0.144 0.000 1.094 302 L CA 1.740 56.340 54.840 -0.400 0.000 0.763 302 L CB -0.597 41.365 42.059 -0.162 0.000 0.908 302 L HN 0.339 nan 8.230 nan 0.000 0.437 303 Q N 0.000 119.760 119.800 -0.067 0.000 2.123 303 Q HA -0.198 4.135 4.340 -0.011 0.000 0.199 303 Q C 1.524 177.494 176.000 -0.050 0.000 0.966 303 Q CA 1.493 57.305 55.803 0.015 0.000 0.845 303 Q CB 0.199 29.024 28.738 0.145 0.000 0.907 303 Q HN 0.455 nan 8.270 nan 0.000 0.439 304 D N -0.561 119.768 120.400 -0.119 0.000 2.183 304 D HA -0.088 4.545 4.640 -0.011 0.000 0.203 304 D C 1.619 177.785 176.300 -0.222 0.000 0.969 304 D CA 1.373 55.297 54.000 -0.126 0.000 0.842 304 D CB -0.123 40.616 40.800 -0.102 0.000 0.957 304 D HN 0.213 nan 8.370 nan 0.000 0.484 305 T N -0.415 113.874 114.554 -0.441 0.000 2.852 305 T HA 0.025 4.368 4.350 -0.011 0.000 0.256 305 T C 1.617 175.959 174.700 -0.596 0.000 1.038 305 T CA 0.520 62.248 62.100 -0.621 0.000 1.141 305 T CB -0.174 68.042 68.868 -1.087 0.000 0.869 305 T HN 0.104 nan 8.240 nan 0.000 0.439 306 F N 0.694 120.468 119.950 -0.294 0.000 2.698 306 F HA 0.364 4.889 4.527 -0.003 0.000 0.295 306 F C 1.255 176.993 175.800 -0.104 0.000 1.124 306 F CA -0.060 57.742 58.000 -0.329 0.000 1.426 306 F CB 0.154 38.928 39.000 -0.376 0.000 1.120 306 F HN -0.145 nan 8.300 nan 0.000 0.583 307 K N 1.565 121.990 120.400 0.042 0.000 3.162 307 K HA -0.148 4.165 4.320 -0.011 0.000 0.268 307 K C -0.701 175.915 176.600 0.027 0.000 1.062 307 K CA 0.474 56.787 56.287 0.044 0.000 0.769 307 K CB -1.390 31.155 32.500 0.074 0.000 1.274 307 K HN 0.237 nan 8.250 nan 0.000 0.478 308 V N -2.690 117.199 119.914 -0.041 0.000 2.994 308 V HA 0.738 4.851 4.120 -0.011 0.000 0.318 308 V C -2.355 173.712 176.094 -0.046 0.000 1.085 308 V CA -2.271 59.948 62.300 -0.135 0.000 0.998 308 V CB 1.547 33.056 31.823 -0.523 0.000 1.063 308 V HN -0.040 nan 8.190 nan 0.000 0.447 309 P HA 0.441 nan 4.420 nan 0.000 0.272 309 P C -0.986 176.375 177.300 0.101 0.000 1.223 309 P CA -0.048 63.082 63.100 0.049 0.000 0.784 309 P CB 0.670 32.410 31.700 0.068 0.000 0.923 310 L N 2.872 124.145 121.223 0.085 0.000 2.388 310 L HA 0.723 5.056 4.340 -0.011 0.000 0.264 310 L C -1.540 175.379 176.870 0.082 0.000 0.998 310 L CA -0.745 54.157 54.840 0.102 0.000 0.817 310 L CB 2.404 44.480 42.059 0.028 0.000 1.338 310 L HN 0.092 nan 8.230 nan 0.000 0.414 311 V N 5.340 125.334 119.914 0.133 0.000 2.623 311 V HA 0.573 4.687 4.120 -0.011 0.000 0.304 311 V C -0.721 175.496 176.094 0.205 0.000 1.054 311 V CA -0.271 62.103 62.300 0.122 0.000 0.882 311 V CB 1.946 33.735 31.823 -0.056 0.000 1.002 311 V HN 0.654 nan 8.190 nan 0.000 0.424 312 I N 4.901 125.488 120.570 0.028 0.000 2.478 312 I HA 0.465 4.629 4.170 -0.011 0.000 0.287 312 I C -0.464 175.338 176.117 -0.525 0.000 1.042 312 I CA -0.460 60.788 61.300 -0.086 0.000 1.067 312 I CB 2.013 39.941 38.000 -0.119 0.000 1.233 312 I HN 0.562 nan 8.210 nan 0.000 0.431 313 Q N 6.912 126.502 119.800 -0.350 0.000 2.340 313 Q HA 0.521 4.854 4.340 -0.011 0.000 0.259 313 Q C -1.654 174.182 176.000 -0.273 0.000 0.964 313 Q CA -0.742 54.676 55.803 -0.641 0.000 0.900 313 Q CB 1.509 30.229 28.738 -0.030 0.000 1.228 313 Q HN 0.615 nan 8.270 nan 0.000 0.449 314 L N 3.887 124.919 121.223 -0.318 0.000 2.261 314 L HA 0.264 4.597 4.340 -0.011 0.000 0.289 314 L C 0.628 177.500 176.870 0.003 0.000 1.059 314 L CA -0.262 54.505 54.840 -0.121 0.000 0.816 314 L CB 1.364 43.330 42.059 -0.155 0.000 1.191 314 L HN 0.678 nan 8.230 nan 0.000 0.431 315 T N -2.623 111.959 114.554 0.046 0.000 4.058 315 T HA 0.105 4.448 4.350 -0.011 0.000 0.252 315 T C 0.782 175.517 174.700 0.059 0.000 1.264 315 T CA -0.504 61.656 62.100 0.100 0.000 1.094 315 T CB -0.570 68.349 68.868 0.086 0.000 1.316 315 T HN 0.644 nan 8.240 nan 0.000 0.872 316 D N 1.253 121.716 120.400 0.105 0.000 2.218 316 D HA -0.217 4.416 4.640 -0.011 0.000 0.204 316 D C 1.515 177.886 176.300 0.118 0.000 0.976 316 D CA 1.155 55.223 54.000 0.113 0.000 0.853 316 D CB -0.125 40.770 40.800 0.159 0.000 0.939 316 D HN 0.588 nan 8.370 nan 0.000 0.481 317 D N 1.142 121.621 120.400 0.132 0.000 2.097 317 D HA -0.271 4.363 4.640 -0.011 0.000 0.195 317 D C 1.889 178.232 176.300 0.072 0.000 0.989 317 D CA 1.430 55.524 54.000 0.156 0.000 0.827 317 D CB -0.872 40.057 40.800 0.216 0.000 0.966 317 D HN 0.504 nan 8.370 nan 0.000 0.456 318 E N 0.575 120.648 120.200 -0.212 0.000 2.058 318 E HA -0.222 4.121 4.350 -0.011 0.000 0.194 318 E C 1.647 178.194 176.600 -0.088 0.000 0.997 318 E CA 1.102 57.176 56.400 -0.544 0.000 0.801 318 E CB 0.165 29.138 29.700 -1.212 0.000 0.746 318 E HN 0.028 nan 8.360 nan 0.000 0.450 319 K N 0.034 120.418 120.400 -0.027 0.000 2.186 319 K HA -0.068 4.245 4.320 -0.011 0.000 0.202 319 K C 1.924 178.592 176.600 0.114 0.000 1.052 319 K CA 0.513 56.832 56.287 0.052 0.000 0.965 319 K CB -0.562 31.972 32.500 0.056 0.000 0.746 319 K HN 0.213 nan 8.250 nan 0.000 0.457 320 F N 2.060 122.008 119.950 -0.003 0.000 2.161 320 F HA -0.173 4.347 4.527 -0.012 0.000 0.300 320 F C 1.760 177.550 175.800 -0.016 0.000 1.089 320 F CA 1.064 59.058 58.000 -0.009 0.000 1.282 320 F CB -0.014 38.976 39.000 -0.016 0.000 1.010 320 F HN -0.166 nan 8.300 nan 0.000 0.485 321 I N -0.678 119.812 120.570 -0.133 0.000 2.286 321 I HA -0.222 3.942 4.170 -0.011 0.000 0.245 321 I C 2.023 177.926 176.117 -0.355 0.000 1.104 321 I CA 1.470 62.587 61.300 -0.305 0.000 1.397 321 I CB -1.327 36.587 38.000 -0.143 0.000 1.072 321 I HN 0.104 nan 8.210 nan 0.000 0.417 322 F N 0.631 120.444 119.950 -0.228 0.000 2.776 322 F HA 0.108 4.628 4.527 -0.012 0.000 0.300 322 F C 0.859 176.578 175.800 -0.135 0.000 1.116 322 F CA 0.390 58.282 58.000 -0.180 0.000 1.375 322 F CB 0.317 39.231 39.000 -0.142 0.000 1.109 322 F HN -0.215 nan 8.300 nan 0.000 0.585 323 K N 0.362 120.764 120.400 0.004 0.000 2.579 323 K HA 0.380 4.694 4.320 -0.011 0.000 0.225 323 K C 0.915 177.477 176.600 -0.064 0.000 0.992 323 K CA 0.315 56.603 56.287 0.002 0.000 1.018 323 K CB 0.964 33.495 32.500 0.053 0.000 1.249 323 K HN 0.112 nan 8.250 nan 0.000 0.489 324 S N 2.583 118.234 115.700 -0.082 0.000 2.400 324 S HA -0.240 4.224 4.470 -0.011 0.000 0.234 324 S C 1.262 175.832 174.600 -0.050 0.000 1.049 324 S CA 2.039 60.181 58.200 -0.097 0.000 1.039 324 S CB -0.524 62.635 63.200 -0.068 0.000 0.856 324 S HN 0.643 nan 8.310 nan 0.000 0.465 325 N N 0.927 119.623 118.700 -0.007 0.000 2.441 325 N HA 0.274 5.007 4.740 -0.011 0.000 0.225 325 N C -0.357 175.183 175.510 0.050 0.000 1.208 325 N CA 0.086 53.150 53.050 0.024 0.000 0.847 325 N CB -0.260 38.250 38.487 0.038 0.000 1.121 325 N HN 0.533 nan 8.380 nan 0.000 0.479 326 L N -0.528 120.726 121.223 0.052 0.000 2.376 326 L HA 0.533 4.866 4.340 -0.011 0.000 0.258 326 L C -0.155 176.857 176.870 0.236 0.000 1.013 326 L CA -0.803 54.102 54.840 0.109 0.000 0.822 326 L CB 2.354 44.488 42.059 0.124 0.000 1.388 326 L HN 0.115 nan 8.230 nan 0.000 0.413 327 T N -2.400 112.279 114.554 0.208 0.000 2.907 327 T HA 0.503 4.847 4.350 -0.011 0.000 0.290 327 T C 0.740 175.426 174.700 -0.023 0.000 1.066 327 T CA -0.844 61.380 62.100 0.207 0.000 1.012 327 T CB 1.528 70.421 68.868 0.041 0.000 1.184 327 T HN 0.441 nan 8.240 nan 0.000 0.522 328 L N 0.183 121.185 121.223 -0.369 0.000 2.156 328 L HA 0.066 4.399 4.340 -0.011 0.000 0.208 328 L C 2.943 179.703 176.870 -0.182 0.000 1.095 328 L CA 1.160 55.771 54.840 -0.382 0.000 0.770 328 L CB -0.385 41.314 42.059 -0.601 0.000 0.914 328 L HN 0.883 nan 8.230 nan 0.000 0.439 329 E N 0.624 120.723 120.200 -0.168 0.000 2.058 329 E HA -0.262 4.082 4.350 -0.011 0.000 0.194 329 E C 1.908 178.434 176.600 -0.123 0.000 0.997 329 E CA 1.567 57.902 56.400 -0.108 0.000 0.801 329 E CB 0.133 29.773 29.700 -0.099 0.000 0.746 329 E HN 0.525 nan 8.360 nan 0.000 0.450 330 E N -0.573 119.495 120.200 -0.219 0.000 2.072 330 E HA -0.120 4.223 4.350 -0.011 0.000 0.191 330 E C 2.095 178.303 176.600 -0.653 0.000 0.985 330 E CA 1.595 57.698 56.400 -0.496 0.000 0.801 330 E CB -0.005 29.365 29.700 -0.549 0.000 0.750 330 E HN 0.236 nan 8.360 nan 0.000 0.452 331 T N -0.116 114.251 114.554 -0.312 0.000 2.867 331 T HA -0.174 4.170 4.350 -0.011 0.000 0.268 331 T C 1.657 176.376 174.700 0.032 0.000 1.057 331 T CA 1.554 63.593 62.100 -0.102 0.000 1.136 331 T CB -0.276 68.610 68.868 0.031 0.000 0.874 331 T HN 0.254 nan 8.240 nan 0.000 0.466 332 H N 1.897 120.929 119.070 -0.064 0.000 2.333 332 H HA 0.047 4.595 4.556 -0.012 0.000 0.302 332 H C 2.214 177.593 175.328 0.085 0.000 1.075 332 H CA 1.420 57.482 56.048 0.024 0.000 1.348 332 H CB -0.216 29.527 29.762 -0.030 0.000 1.393 332 H HN 0.116 nan 8.280 nan 0.000 0.509 333 N N -0.220 118.485 118.700 0.007 0.000 2.120 333 N HA -0.176 4.557 4.740 -0.011 0.000 0.188 333 N C 1.599 177.202 175.510 0.157 0.000 1.024 333 N CA 1.179 54.244 53.050 0.026 0.000 0.852 333 N CB -0.574 37.925 38.487 0.021 0.000 1.003 333 N HN 0.408 nan 8.380 nan 0.000 0.424 334 Y N 1.302 121.606 120.300 0.007 0.000 2.274 334 Y HA 0.027 4.570 4.550 -0.012 0.000 0.290 334 Y C 2.428 178.308 175.900 -0.034 0.000 1.145 334 Y CA 0.154 58.246 58.100 -0.014 0.000 1.203 334 Y CB -1.117 37.337 38.460 -0.012 0.000 0.984 334 Y HN 0.014 nan 8.280 nan 0.000 0.533 335 A N -0.693 122.211 122.820 0.139 0.000 1.883 335 A HA -0.246 4.067 4.320 -0.011 0.000 0.217 335 A C 2.087 179.633 177.584 -0.063 0.000 1.186 335 A CA 1.677 53.724 52.037 0.017 0.000 0.624 335 A CB -1.336 17.674 19.000 0.018 0.000 0.822 335 A HN 0.473 nan 8.150 nan 0.000 0.444 336 Y N -0.032 120.186 120.300 -0.136 0.000 2.263 336 Y HA -0.129 4.415 4.550 -0.011 0.000 0.292 336 Y C 2.664 178.515 175.900 -0.082 0.000 1.130 336 Y CA 1.356 59.380 58.100 -0.127 0.000 1.179 336 Y CB 0.144 38.514 38.460 -0.150 0.000 0.998 336 Y HN 0.295 nan 8.280 nan 0.000 0.532 337 E N 0.163 120.401 120.200 0.064 0.000 2.072 337 E HA -0.191 4.153 4.350 -0.011 0.000 0.191 337 E C 1.637 178.203 176.600 -0.057 0.000 0.985 337 E CA 0.974 57.380 56.400 0.009 0.000 0.801 337 E CB -0.633 29.078 29.700 0.019 0.000 0.750 337 E HN 0.639 nan 8.360 nan 0.000 0.452 338 N N 0.508 119.160 118.700 -0.079 0.000 2.137 338 N HA -0.159 4.574 4.740 -0.011 0.000 0.190 338 N C 1.996 177.384 175.510 -0.203 0.000 1.017 338 N CA 1.171 54.138 53.050 -0.139 0.000 0.859 338 N CB -0.171 38.231 38.487 -0.142 0.000 1.002 338 N HN 0.157 nan 8.380 nan 0.000 0.428 339 M N 1.066 120.520 119.600 -0.245 0.000 2.108 339 M HA -0.187 4.286 4.480 -0.011 0.000 0.261 339 M C 1.894 178.033 176.300 -0.269 0.000 1.066 339 M CA 1.591 56.702 55.300 -0.315 0.000 1.107 339 M CB -0.282 32.068 32.600 -0.416 0.000 1.356 339 M HN 0.088 nan 8.290 nan 0.000 0.406 340 K N 0.252 120.542 120.400 -0.183 0.000 2.032 340 K HA -0.164 4.149 4.320 -0.011 0.000 0.209 340 K C 1.538 178.060 176.600 -0.131 0.000 1.048 340 K CA 1.469 57.670 56.287 -0.143 0.000 0.927 340 K CB -0.270 32.183 32.500 -0.078 0.000 0.712 340 K HN 0.298 nan 8.250 nan 0.000 0.441 341 D N 0.922 121.281 120.400 -0.068 0.000 2.144 341 D HA -0.131 4.502 4.640 -0.011 0.000 0.199 341 D C 1.920 178.234 176.300 0.024 0.000 0.984 341 D CA 1.045 55.098 54.000 0.088 0.000 0.834 341 D CB -0.167 40.679 40.800 0.078 0.000 0.955 341 D HN 0.199 nan 8.370 nan 0.000 0.465 342 I N 0.577 121.035 120.570 -0.187 0.000 2.202 342 I HA -0.204 3.959 4.170 -0.011 0.000 0.242 342 I C 2.332 178.422 176.117 -0.045 0.000 1.091 342 I CA 0.718 61.861 61.300 -0.261 0.000 1.368 342 I CB -0.092 37.628 38.000 -0.466 0.000 1.058 342 I HN -0.082 nan 8.210 nan 0.000 0.410 343 I N 0.863 121.308 120.570 -0.208 0.000 2.361 343 I HA -0.243 3.920 4.170 -0.011 0.000 0.251 343 I C 2.581 178.623 176.117 -0.124 0.000 1.133 343 I CA 1.053 62.187 61.300 -0.278 0.000 1.413 343 I CB -0.410 37.251 38.000 -0.566 0.000 1.073 343 I HN 0.161 nan 8.210 nan 0.000 0.424 344 A N -0.413 122.315 122.820 -0.153 0.000 2.178 344 A HA -0.184 4.129 4.320 -0.011 0.000 0.218 344 A C 2.165 179.671 177.584 -0.130 0.000 1.157 344 A CA 1.168 53.073 52.037 -0.221 0.000 0.689 344 A CB -1.040 17.618 19.000 -0.571 0.000 0.787 344 A HN 0.585 nan 8.150 nan 0.000 0.465 345 C N -1.348 117.902 119.300 -0.084 0.000 2.539 345 C HA 0.403 4.857 4.460 -0.011 0.000 0.271 345 C C 1.907 176.715 174.990 -0.303 0.000 1.412 345 C CA 0.297 59.218 59.018 -0.162 0.000 1.729 345 C CB -1.332 26.255 27.740 -0.255 0.000 1.739 345 C HN 1.103 nan 8.230 nan 0.000 0.570 346 G N 0.221 108.899 108.800 -0.204 0.000 2.142 346 G HA2 -0.224 3.729 3.960 -0.011 0.000 0.225 346 G HA3 -0.224 3.729 3.960 -0.011 0.000 0.225 346 G C -0.109 174.749 174.900 -0.070 0.000 1.015 346 G CA -0.590 44.447 45.100 -0.104 0.000 0.716 346 G HN 0.466 nan 8.290 nan 0.000 0.508 347 F N 0.562 120.601 119.950 0.149 0.000 2.496 347 F HA 0.365 4.886 4.527 -0.010 0.000 0.344 347 F C 1.050 177.013 175.800 0.271 0.000 1.155 347 F CA -0.069 58.058 58.000 0.212 0.000 1.302 347 F CB 0.603 39.764 39.000 0.268 0.000 1.159 347 F HN 0.056 nan 8.300 nan 0.000 0.595 348 D N 4.094 124.723 120.400 0.383 0.000 2.295 348 D HA 0.131 4.764 4.640 -0.011 0.000 0.248 348 D C -1.574 174.761 176.300 0.058 0.000 1.154 348 D CA -2.393 51.715 54.000 0.180 0.000 0.857 348 D CB 1.463 42.326 40.800 0.104 0.000 1.117 348 D HN 0.108 nan 8.370 nan 0.000 0.468 349 P HA -0.088 nan 4.420 nan 0.000 0.221 349 P C 0.652 177.754 177.300 -0.329 0.000 1.150 349 P CA 0.826 63.495 63.100 -0.719 0.000 0.800 349 P CB 0.457 31.627 31.700 -0.883 0.000 0.787 350 E N -0.589 119.510 120.200 -0.167 0.000 2.347 350 E HA 0.011 4.354 4.350 -0.011 0.000 0.196 350 E C 1.615 178.175 176.600 -0.067 0.000 1.008 350 E CA 0.522 56.861 56.400 -0.102 0.000 0.852 350 E CB -0.228 29.433 29.700 -0.065 0.000 0.783 350 E HN 0.292 nan 8.360 nan 0.000 0.505 351 L N -0.179 121.023 121.223 -0.036 0.000 2.858 351 L HA 0.175 4.508 4.340 -0.011 0.000 0.251 351 L C -0.101 176.786 176.870 0.028 0.000 1.149 351 L CA 0.103 54.943 54.840 0.000 0.000 0.955 351 L CB 1.090 43.170 42.059 0.035 0.000 1.289 351 L HN -0.091 nan 8.230 nan 0.000 0.542 352 T N -0.070 114.505 114.554 0.034 0.000 2.848 352 T HA 0.390 4.733 4.350 -0.011 0.000 0.285 352 T C -1.289 173.519 174.700 0.179 0.000 0.995 352 T CA -0.263 61.903 62.100 0.110 0.000 0.970 352 T CB 2.179 71.196 68.868 0.248 0.000 0.976 352 T HN -0.092 nan 8.240 nan 0.000 0.441 353 F N 4.784 124.738 119.950 0.007 0.000 2.460 353 F HA 0.686 5.205 4.527 -0.012 0.000 0.341 353 F C -1.270 174.607 175.800 0.128 0.000 1.130 353 F CA -1.662 56.361 58.000 0.038 0.000 0.962 353 F CB 0.391 39.345 39.000 -0.076 0.000 1.171 353 F HN 0.440 nan 8.300 nan 0.000 0.436 354 I N 7.273 127.625 120.570 -0.364 0.000 2.562 354 I HA 0.584 4.747 4.170 -0.011 0.000 0.301 354 I C -1.054 174.721 176.117 -0.571 0.000 1.003 354 I CA -1.008 60.030 61.300 -0.438 0.000 1.127 354 I CB 1.860 39.710 38.000 -0.251 0.000 1.304 354 I HN 0.600 nan 8.210 nan 0.000 0.446 355 F N 1.268 120.886 119.950 -0.553 0.000 2.703 355 F HA 0.586 5.107 4.527 -0.011 0.000 0.308 355 F C -0.544 175.189 175.800 -0.113 0.000 1.126 355 F CA -0.909 56.868 58.000 -0.371 0.000 0.959 355 F CB 1.083 39.752 39.000 -0.552 0.000 1.297 355 F HN 0.454 nan 8.300 nan 0.000 0.441 356 T N -0.680 113.982 114.554 0.181 0.000 2.907 356 T HA 0.314 4.657 4.350 -0.011 0.000 0.284 356 T C 0.354 175.316 174.700 0.437 0.000 1.004 356 T CA -0.609 61.616 62.100 0.208 0.000 1.063 356 T CB 1.305 70.332 68.868 0.264 0.000 0.992 356 T HN 0.656 nan 8.240 nan 0.000 0.483 357 N N 1.197 120.119 118.700 0.370 0.000 2.166 357 N HA -0.027 4.706 4.740 -0.011 0.000 0.186 357 N C 1.778 177.473 175.510 0.308 0.000 1.019 357 N CA 0.828 54.121 53.050 0.407 0.000 0.856 357 N CB -0.539 38.162 38.487 0.357 0.000 0.993 357 N HN 0.611 nan 8.380 nan 0.000 0.426 358 L N 0.746 122.125 121.223 0.260 0.000 2.191 358 L HA -0.112 4.221 4.340 -0.011 0.000 0.212 358 L C 1.578 178.557 176.870 0.182 0.000 1.103 358 L CA 1.180 56.121 54.840 0.168 0.000 0.769 358 L CB -0.144 41.975 42.059 0.100 0.000 0.908 358 L HN 0.234 nan 8.230 nan 0.000 0.438 359 E N -2.020 118.357 120.200 0.295 0.000 2.431 359 E HA -0.092 4.252 4.350 -0.011 0.000 0.200 359 E C 0.790 177.592 176.600 0.337 0.000 0.995 359 E CA 0.173 56.751 56.400 0.297 0.000 0.915 359 E CB 0.472 30.391 29.700 0.365 0.000 0.930 359 E HN 0.316 nan 8.360 nan 0.000 0.496 360 Y N 0.018 120.445 120.300 0.211 0.000 2.557 360 Y HA 0.187 4.728 4.550 -0.015 0.000 0.247 360 Y C 1.432 177.367 175.900 0.058 0.000 1.164 360 Y CA -0.539 57.634 58.100 0.121 0.000 1.218 360 Y CB 0.319 38.801 38.460 0.037 0.000 1.210 360 Y HN -0.027 nan 8.280 nan 0.000 0.529 361 I N 0.873 121.492 120.570 0.082 0.000 2.264 361 I HA -0.239 3.925 4.170 -0.011 0.000 0.248 361 I C 2.247 178.304 176.117 -0.099 0.000 1.111 361 I CA 2.066 63.373 61.300 0.011 0.000 1.382 361 I CB -0.607 37.400 38.000 0.011 0.000 1.060 361 I HN 0.209 nan 8.210 nan 0.000 0.418 362 A N -0.111 122.632 122.820 -0.128 0.000 1.902 362 A HA -0.169 4.144 4.320 -0.011 0.000 0.217 362 A C 2.172 179.654 177.584 -0.170 0.000 1.181 362 A CA 1.638 53.614 52.037 -0.101 0.000 0.623 362 A CB -0.652 18.304 19.000 -0.073 0.000 0.818 362 A HN 0.506 nan 8.150 nan 0.000 0.443 363 E N 0.036 119.977 120.200 -0.432 0.000 2.150 363 E HA -0.111 4.233 4.350 -0.011 0.000 0.193 363 E C 1.906 178.216 176.600 -0.483 0.000 0.985 363 E CA 0.883 56.915 56.400 -0.614 0.000 0.814 363 E CB -0.300 28.632 29.700 -1.280 0.000 0.752 363 E HN 0.692 nan 8.360 nan 0.000 0.466 364 L N -0.230 120.755 121.223 -0.397 0.000 2.341 364 L HA -0.076 4.257 4.340 -0.011 0.000 0.214 364 L C 2.364 179.257 176.870 0.039 0.000 1.115 364 L CA 0.255 55.006 54.840 -0.148 0.000 0.820 364 L CB -0.354 41.689 42.059 -0.028 0.000 0.944 364 L HN 0.049 nan 8.230 nan 0.000 0.452 365 Y N 1.966 122.206 120.300 -0.101 0.000 2.165 365 Y HA -0.155 4.389 4.550 -0.010 0.000 0.286 365 Y C -0.368 175.519 175.900 -0.021 0.000 1.155 365 Y CA 1.037 59.113 58.100 -0.039 0.000 1.164 365 Y CB -1.508 36.930 38.460 -0.038 0.000 0.978 365 Y HN 0.137 nan 8.280 nan 0.000 0.513 366 P HA -0.107 nan 4.420 nan 0.000 0.216 366 P C 1.271 178.548 177.300 -0.038 0.000 1.153 366 P CA 2.148 65.193 63.100 -0.091 0.000 0.848 366 P CB 0.094 31.762 31.700 -0.053 0.000 0.787 367 D N -1.155 119.268 120.400 0.039 0.000 2.194 367 D HA -0.022 4.611 4.640 -0.011 0.000 0.204 367 D C 1.978 178.358 176.300 0.133 0.000 0.964 367 D CA 0.646 54.725 54.000 0.133 0.000 0.846 367 D CB -0.524 40.414 40.800 0.230 0.000 0.962 367 D HN 0.166 nan 8.370 nan 0.000 0.490 368 I N 0.570 121.206 120.570 0.109 0.000 2.163 368 I HA -0.261 3.902 4.170 -0.011 0.000 0.243 368 I C 2.362 178.514 176.117 0.058 0.000 1.085 368 I CA 0.845 62.218 61.300 0.123 0.000 1.347 368 I CB -0.155 37.966 38.000 0.202 0.000 1.044 368 I HN -0.022 nan 8.210 nan 0.000 0.408 369 L N 0.018 121.206 121.223 -0.058 0.000 2.083 369 L HA -0.204 4.129 4.340 -0.011 0.000 0.209 369 L C 2.754 179.587 176.870 -0.062 0.000 1.083 369 L CA 1.411 56.176 54.840 -0.126 0.000 0.752 369 L CB -0.506 41.362 42.059 -0.319 0.000 0.899 369 L HN 0.165 nan 8.230 nan 0.000 0.433 370 R N -0.137 120.335 120.500 -0.047 0.000 2.092 370 R HA -0.092 4.241 4.340 -0.011 0.000 0.231 370 R C 2.259 178.550 176.300 -0.015 0.000 1.119 370 R CA 1.213 57.281 56.100 -0.053 0.000 0.970 370 R CB -0.278 29.973 30.300 -0.082 0.000 0.864 370 R HN 0.315 nan 8.270 nan 0.000 0.440 371 I N 0.681 121.286 120.570 0.059 0.000 2.252 371 I HA -0.226 3.937 4.170 -0.011 0.000 0.245 371 I C 1.983 178.147 176.117 0.079 0.000 1.102 371 I CA 1.369 62.734 61.300 0.108 0.000 1.385 371 I CB -0.191 37.923 38.000 0.192 0.000 1.064 371 I HN 0.187 nan 8.210 nan 0.000 0.414 372 E N 0.721 120.960 120.200 0.065 0.000 2.106 372 E HA -0.256 4.088 4.350 -0.011 0.000 0.192 372 E C 2.087 178.711 176.600 0.040 0.000 0.984 372 E CA 0.925 57.364 56.400 0.064 0.000 0.806 372 E CB -0.046 29.693 29.700 0.065 0.000 0.750 372 E HN 0.329 nan 8.360 nan 0.000 0.458 373 K N 0.704 121.111 120.400 0.013 0.000 2.283 373 K HA -0.101 4.212 4.320 -0.011 0.000 0.202 373 K C 1.454 178.055 176.600 0.002 0.000 1.048 373 K CA 0.813 57.099 56.287 -0.003 0.000 0.948 373 K CB 0.308 32.792 32.500 -0.028 0.000 0.742 373 K HN -0.133 nan 8.250 nan 0.000 0.458 374 K N 0.093 120.499 120.400 0.011 0.000 2.367 374 K HA 0.134 4.447 4.320 -0.011 0.000 0.194 374 K C -0.075 176.546 176.600 0.034 0.000 1.027 374 K CA 0.188 56.483 56.287 0.013 0.000 1.075 374 K CB 0.512 33.014 32.500 0.005 0.000 0.845 374 K HN 0.063 nan 8.250 nan 0.000 0.529 375 I N 1.345 121.946 120.570 0.052 0.000 2.404 375 I HA 0.034 4.197 4.170 -0.011 0.000 0.293 375 I C 0.393 176.551 176.117 0.068 0.000 0.992 375 I CA -0.491 60.850 61.300 0.068 0.000 1.149 375 I CB 1.768 39.827 38.000 0.098 0.000 1.315 375 I HN -0.082 nan 8.210 nan 0.000 0.446 376 S N 3.863 119.599 115.700 0.061 0.000 2.592 376 S HA 0.034 4.497 4.470 -0.011 0.000 0.271 376 S C 1.356 176.013 174.600 0.094 0.000 1.326 376 S CA -0.514 57.722 58.200 0.059 0.000 1.024 376 S CB 1.152 64.377 63.200 0.043 0.000 0.921 376 S HN 0.916 nan 8.310 nan 0.000 0.527 377 C N 2.620 121.969 119.300 0.082 0.000 2.413 377 C HA -0.098 4.355 4.460 -0.011 0.000 0.277 377 C C 3.028 178.122 174.990 0.174 0.000 1.265 377 C CA 1.570 60.660 59.018 0.121 0.000 1.752 377 C CB -2.125 25.608 27.740 -0.013 0.000 1.998 377 C HN 1.061 nan 8.230 nan 0.000 0.489 378 S N -0.129 115.633 115.700 0.104 0.000 2.402 378 S HA -0.238 4.225 4.470 -0.011 0.000 0.229 378 S C 1.812 176.466 174.600 0.090 0.000 1.021 378 S CA 1.649 59.907 58.200 0.097 0.000 0.974 378 S CB -0.721 62.511 63.200 0.054 0.000 0.800 378 S HN 0.813 nan 8.310 nan 0.000 0.484 379 Q N 0.342 120.191 119.800 0.082 0.000 2.119 379 Q HA 0.055 4.389 4.340 -0.011 0.000 0.201 379 Q C 1.957 178.006 176.000 0.082 0.000 0.972 379 Q CA 1.435 57.273 55.803 0.058 0.000 0.847 379 Q CB -0.359 28.411 28.738 0.054 0.000 0.903 379 Q HN 0.502 nan 8.270 nan 0.000 0.433 380 I N 0.841 121.511 120.570 0.167 0.000 2.142 380 I HA -0.307 3.856 4.170 -0.011 0.000 0.240 380 I C 1.888 178.060 176.117 0.091 0.000 1.078 380 I CA 1.605 63.033 61.300 0.214 0.000 1.343 380 I CB -0.319 37.884 38.000 0.338 0.000 1.046 380 I HN 0.081 nan 8.210 nan 0.000 0.405 381 K N -0.443 120.059 120.400 0.169 0.000 2.020 381 K HA -0.232 4.082 4.320 -0.011 0.000 0.212 381 K C 2.390 178.972 176.600 -0.030 0.000 1.050 381 K CA 1.942 58.289 56.287 0.100 0.000 0.929 381 K CB -0.542 32.075 32.500 0.194 0.000 0.714 381 K HN 0.237 nan 8.250 nan 0.000 0.443 382 S N 0.651 116.338 115.700 -0.021 0.000 2.383 382 S HA -0.114 4.349 4.470 -0.011 0.000 0.229 382 S C 1.872 176.363 174.600 -0.181 0.000 1.030 382 S CA 1.096 59.250 58.200 -0.077 0.000 1.002 382 S CB -0.105 63.062 63.200 -0.055 0.000 0.829 382 S HN 0.207 nan 8.310 nan 0.000 0.467 383 I N -0.954 119.472 120.570 -0.240 0.000 2.494 383 I HA 0.066 4.229 4.170 -0.011 0.000 0.250 383 I C 1.175 176.839 176.117 -0.755 0.000 1.112 383 I CA 0.857 61.860 61.300 -0.496 0.000 1.438 383 I CB -0.069 37.597 38.000 -0.556 0.000 1.111 383 I HN 0.260 nan 8.210 nan 0.000 0.431 384 F N 0.339 119.939 119.950 -0.583 0.000 2.721 384 F HA 0.332 4.851 4.527 -0.013 0.000 0.301 384 F C 1.723 177.112 175.800 -0.685 0.000 1.096 384 F CA 0.408 57.918 58.000 -0.816 0.000 1.308 384 F CB 0.135 38.232 39.000 -1.505 0.000 1.086 384 F HN 0.116 nan 8.300 nan 0.000 0.587 385 G N 0.440 109.041 108.800 -0.331 0.000 2.160 385 G HA2 -0.301 3.652 3.960 -0.011 0.000 0.251 385 G HA3 -0.301 3.652 3.960 -0.011 0.000 0.251 385 G C 0.219 175.136 174.900 0.029 0.000 1.008 385 G CA -0.314 44.714 45.100 -0.120 0.000 0.724 385 G HN 0.096 nan 8.290 nan 0.000 0.514 386 F N 0.375 120.318 119.950 -0.012 0.000 2.472 386 F HA 0.660 5.180 4.527 -0.012 0.000 0.312 386 F C 0.860 176.686 175.800 0.043 0.000 1.256 386 F CA -0.024 57.920 58.000 -0.094 0.000 1.275 386 F CB 0.164 38.859 39.000 -0.509 0.000 1.228 386 F HN 0.509 nan 8.300 nan 0.000 0.567 387 K N -0.473 120.116 120.400 0.314 0.000 2.433 387 K HA 0.470 4.783 4.320 -0.011 0.000 0.252 387 K C 0.286 177.084 176.600 0.331 0.000 1.015 387 K CA -0.478 55.968 56.287 0.264 0.000 0.860 387 K CB 0.146 32.738 32.500 0.154 0.000 1.359 387 K HN 0.392 nan 8.250 nan 0.000 0.452 388 D N 0.075 120.603 120.400 0.213 0.000 2.182 388 D HA -0.112 4.522 4.640 -0.011 0.000 0.201 388 D C 1.743 178.107 176.300 0.107 0.000 0.986 388 D CA 2.149 56.231 54.000 0.136 0.000 0.847 388 D CB 0.132 40.968 40.800 0.059 0.000 0.942 388 D HN 0.492 nan 8.370 nan 0.000 0.467 389 S N -0.862 114.895 115.700 0.095 0.000 2.447 389 S HA -0.068 4.395 4.470 -0.011 0.000 0.233 389 S C 0.822 175.449 174.600 0.044 0.000 1.006 389 S CA 0.035 58.266 58.200 0.052 0.000 0.957 389 S CB -0.172 63.050 63.200 0.037 0.000 0.773 389 S HN 0.249 nan 8.310 nan 0.000 0.507 390 C N 3.430 122.783 119.300 0.088 0.000 2.676 390 C HA 0.255 4.708 4.460 -0.011 0.000 0.416 390 C C 0.723 175.738 174.990 0.041 0.000 1.299 390 C CA -0.950 58.069 59.018 0.002 0.000 2.048 390 C CB -0.773 26.903 27.740 -0.108 0.000 2.713 390 C HN 0.786 nan 8.230 nan 0.000 0.624 391 N N 0.932 119.568 118.700 -0.107 0.000 2.508 391 N HA 0.129 4.862 4.740 -0.011 0.000 0.264 391 N C 0.395 175.903 175.510 -0.004 0.000 1.216 391 N CA -0.411 52.587 53.050 -0.087 0.000 0.943 391 N CB 0.712 39.096 38.487 -0.172 0.000 1.113 391 N HN 0.406 nan 8.380 nan 0.000 0.447 392 V N 2.411 122.348 119.914 0.038 0.000 2.759 392 V HA -0.033 4.081 4.120 -0.011 0.000 0.256 392 V C 1.955 178.115 176.094 0.110 0.000 1.080 392 V CA 2.224 64.595 62.300 0.118 0.000 1.101 392 V CB -1.290 30.542 31.823 0.015 0.000 0.698 392 V HN 0.930 nan 8.190 nan 0.000 0.477 393 G N -0.285 108.510 108.800 -0.008 0.000 2.469 393 G HA2 -0.284 3.669 3.960 -0.011 0.000 0.220 393 G HA3 -0.284 3.669 3.960 -0.011 0.000 0.220 393 G C 1.624 176.473 174.900 -0.084 0.000 1.136 393 G CA 1.033 46.118 45.100 -0.026 0.000 0.759 393 G HN 0.535 nan 8.290 nan 0.000 0.562 394 K N -0.507 119.678 120.400 -0.359 0.000 2.097 394 K HA 0.027 4.341 4.320 -0.011 0.000 0.205 394 K C 2.187 178.595 176.600 -0.321 0.000 1.050 394 K CA 0.915 56.768 56.287 -0.724 0.000 0.938 394 K CB -0.276 31.325 32.500 -1.498 0.000 0.718 394 K HN 0.374 nan 8.250 nan 0.000 0.442 395 F N 0.939 120.820 119.950 -0.115 0.000 2.216 395 F HA -0.144 4.376 4.527 -0.012 0.000 0.300 395 F C 2.365 178.239 175.800 0.124 0.000 1.085 395 F CA 1.080 59.154 58.000 0.123 0.000 1.326 395 F CB -0.258 38.798 39.000 0.093 0.000 1.027 395 F HN 0.028 nan 8.300 nan 0.000 0.497 396 A N -1.234 121.752 122.820 0.276 0.000 2.123 396 A HA -0.062 4.251 4.320 -0.011 0.000 0.214 396 A C 1.813 179.536 177.584 0.232 0.000 1.152 396 A CA 0.423 52.596 52.037 0.227 0.000 0.728 396 A CB -0.995 18.122 19.000 0.195 0.000 0.814 396 A HN 0.415 nan 8.150 nan 0.000 0.464 397 F N 1.392 121.434 119.950 0.154 0.000 2.270 397 F HA 0.125 4.647 4.527 -0.007 0.000 0.295 397 F C -1.026 174.873 175.800 0.166 0.000 1.087 397 F CA 0.347 58.455 58.000 0.179 0.000 1.365 397 F CB -0.792 38.367 39.000 0.265 0.000 1.056 397 F HN 0.109 nan 8.300 nan 0.000 0.506 398 P HA -0.236 nan 4.420 nan 0.000 0.216 398 P C 1.608 178.824 177.300 -0.141 0.000 1.154 398 P CA 2.571 65.595 63.100 -0.127 0.000 0.865 398 P CB -0.351 31.225 31.700 -0.208 0.000 0.789 399 A N -0.790 121.994 122.820 -0.060 0.000 1.933 399 A HA -0.162 4.151 4.320 -0.011 0.000 0.218 399 A C 2.294 179.854 177.584 -0.039 0.000 1.175 399 A CA 1.758 53.805 52.037 0.016 0.000 0.628 399 A CB -1.685 17.364 19.000 0.082 0.000 0.814 399 A HN 0.054 nan 8.150 nan 0.000 0.444 400 V N -0.213 119.599 119.914 -0.170 0.000 2.407 400 V HA -0.309 3.805 4.120 -0.011 0.000 0.248 400 V C 2.656 178.645 176.094 -0.175 0.000 1.055 400 V CA 2.339 64.561 62.300 -0.130 0.000 1.049 400 V CB -0.790 30.998 31.823 -0.058 0.000 0.662 400 V HN 0.786 nan 8.190 nan 0.000 0.455 401 Q N -0.344 119.143 119.800 -0.523 0.000 2.187 401 Q HA -0.033 4.300 4.340 -0.011 0.000 0.199 401 Q C 2.193 178.223 176.000 0.051 0.000 0.957 401 Q CA 1.246 56.888 55.803 -0.269 0.000 0.857 401 Q CB -0.207 28.094 28.738 -0.728 0.000 0.929 401 Q HN 0.621 nan 8.270 nan 0.000 0.453 402 A N 0.735 123.556 122.820 0.003 0.000 1.898 402 A HA -0.091 4.222 4.320 -0.011 0.000 0.216 402 A C 2.299 179.959 177.584 0.128 0.000 1.181 402 A CA 1.495 53.609 52.037 0.130 0.000 0.620 402 A CB -1.052 18.017 19.000 0.115 0.000 0.819 402 A HN 0.526 nan 8.150 nan 0.000 0.442 403 A N 0.191 123.086 122.820 0.126 0.000 1.948 403 A HA -0.078 4.235 4.320 -0.011 0.000 0.220 403 A C -0.013 177.622 177.584 0.085 0.000 1.177 403 A CA 1.937 54.070 52.037 0.160 0.000 0.636 403 A CB -1.582 17.505 19.000 0.146 0.000 0.815 403 A HN 0.479 nan 8.150 nan 0.000 0.449 404 P HA 0.066 nan 4.420 nan 0.000 0.233 404 P C 1.110 178.401 177.300 -0.015 0.000 1.167 404 P CA 1.153 64.218 63.100 -0.059 0.000 0.770 404 P CB -0.003 31.452 31.700 -0.408 0.000 0.837 405 A N -1.555 121.243 122.820 -0.037 0.000 2.239 405 A HA 0.053 4.366 4.320 -0.011 0.000 0.209 405 A C 0.177 177.700 177.584 -0.101 0.000 1.171 405 A CA 0.594 52.642 52.037 0.019 0.000 0.768 405 A CB -1.064 17.958 19.000 0.036 0.000 0.790 405 A HN 0.043 nan 8.150 nan 0.000 0.478 406 F N -0.841 119.264 119.950 0.259 0.000 2.482 406 F HA 0.328 4.849 4.527 -0.011 0.000 0.331 406 F C 1.573 177.454 175.800 0.136 0.000 1.115 406 F CA -0.765 57.295 58.000 0.100 0.000 0.955 406 F CB 1.675 40.618 39.000 -0.096 0.000 1.136 406 F HN 0.088 nan 8.300 nan 0.000 0.452 407 S N -0.049 115.792 115.700 0.235 0.000 2.423 407 S HA -0.178 4.286 4.470 -0.011 0.000 0.231 407 S C 2.065 176.728 174.600 0.104 0.000 1.014 407 S CA 1.101 59.329 58.200 0.048 0.000 0.965 407 S CB -0.791 62.229 63.200 -0.301 0.000 0.785 407 S HN 0.701 nan 8.310 nan 0.000 0.495 408 S N 2.080 117.728 115.700 -0.087 0.000 2.402 408 S HA -0.130 4.334 4.470 -0.011 0.000 0.233 408 S C 1.811 176.380 174.600 -0.052 0.000 1.030 408 S CA 1.480 59.615 58.200 -0.107 0.000 1.003 408 S CB -1.222 61.818 63.200 -0.266 0.000 0.813 408 S HN 0.502 nan 8.310 nan 0.000 0.477 409 S N 0.721 116.389 115.700 -0.053 0.000 2.603 409 S HA 0.243 4.706 4.470 -0.011 0.000 0.229 409 S C -0.378 173.855 174.600 -0.611 0.000 0.972 409 S CA 0.302 58.325 58.200 -0.295 0.000 0.935 409 S CB -0.425 62.577 63.200 -0.330 0.000 0.769 409 S HN 0.608 nan 8.310 nan 0.000 0.536 410 F N 0.943 120.930 119.950 0.061 0.000 2.584 410 F HA 0.330 4.845 4.527 -0.021 0.000 0.328 410 F C -1.913 173.804 175.800 -0.140 0.000 1.407 410 F CA -2.217 55.768 58.000 -0.025 0.000 1.145 410 F CB 1.133 40.097 39.000 -0.061 0.000 1.440 410 F HN -0.063 nan 8.300 nan 0.000 0.580 411 P HA -0.205 nan 4.420 nan 0.000 0.218 411 P C 1.061 178.235 177.300 -0.210 0.000 1.148 411 P CA 1.719 64.694 63.100 -0.208 0.000 0.822 411 P CB 0.129 31.621 31.700 -0.347 0.000 0.784 412 H N -0.905 118.113 119.070 -0.086 0.000 2.547 412 H HA 0.161 4.713 4.556 -0.007 0.000 0.266 412 H C 1.879 177.053 175.328 -0.257 0.000 0.988 412 H CA 0.594 56.552 56.048 -0.151 0.000 1.147 412 H CB -0.138 29.530 29.762 -0.158 0.000 1.365 412 H HN 0.338 nan 8.280 nan 0.000 0.589 413 I N -3.430 116.954 120.570 -0.310 0.000 3.812 413 I HA 0.072 4.235 4.170 -0.011 0.000 0.292 413 I C 1.254 177.059 176.117 -0.519 0.000 1.206 413 I CA 0.338 61.308 61.300 -0.550 0.000 1.370 413 I CB -0.300 37.118 38.000 -0.970 0.000 1.328 413 I HN -0.125 nan 8.210 nan 0.000 0.453 414 F N 2.265 122.174 119.950 -0.067 0.000 2.754 414 F HA 0.433 4.967 4.527 0.012 0.000 0.297 414 F C 1.813 177.591 175.800 -0.037 0.000 1.122 414 F CA 0.549 58.514 58.000 -0.058 0.000 1.400 414 F CB 0.406 39.361 39.000 -0.075 0.000 1.117 414 F HN 0.273 nan 8.300 nan 0.000 0.587 415 G N 0.472 109.316 108.800 0.072 0.000 2.147 415 G HA2 -0.052 3.901 3.960 -0.011 0.000 0.244 415 G HA3 -0.052 3.901 3.960 -0.011 0.000 0.244 415 G C 1.136 176.058 174.900 0.038 0.000 1.005 415 G CA 0.056 45.180 45.100 0.041 0.000 0.713 415 G HN 1.081 nan 8.290 nan 0.000 0.515 416 G N -1.175 107.650 108.800 0.042 0.000 2.234 416 G HA2 -0.251 3.702 3.960 -0.011 0.000 0.235 416 G HA3 -0.251 3.702 3.960 -0.011 0.000 0.235 416 G C 0.581 175.493 174.900 0.019 0.000 0.997 416 G CA 0.791 45.901 45.100 0.016 0.000 0.623 416 G HN 1.086 nan 8.290 nan 0.000 0.514 417 R N 0.596 121.121 120.500 0.043 0.000 2.619 417 R HA 0.291 4.624 4.340 -0.011 0.000 0.268 417 R C 0.868 177.149 176.300 -0.032 0.000 0.990 417 R CA 1.325 57.438 56.100 0.021 0.000 1.092 417 R CB 0.173 30.501 30.300 0.047 0.000 0.935 417 R HN 0.257 nan 8.270 nan 0.000 0.415 418 T N -0.108 114.413 114.554 -0.055 0.000 3.084 418 T HA 0.003 4.346 4.350 -0.011 0.000 0.270 418 T C -0.000 174.637 174.700 -0.105 0.000 1.008 418 T CA -0.231 61.793 62.100 -0.126 0.000 0.900 418 T CB 0.139 68.966 68.868 -0.068 0.000 1.084 418 T HN 0.676 nan 8.240 nan 0.000 0.538 419 D N 1.017 121.368 120.400 -0.083 0.000 2.670 419 D HA 0.137 4.770 4.640 -0.011 0.000 0.255 419 D C -0.023 176.208 176.300 -0.116 0.000 1.286 419 D CA -0.376 53.565 54.000 -0.099 0.000 0.830 419 D CB -0.059 40.717 40.800 -0.040 0.000 1.065 419 D HN 0.314 nan 8.370 nan 0.000 0.486 420 I N 1.578 122.068 120.570 -0.134 0.000 2.330 420 I HA 0.205 4.368 4.170 -0.011 0.000 0.289 420 I C -0.068 176.031 176.117 -0.031 0.000 1.001 420 I CA -0.697 60.551 61.300 -0.088 0.000 1.193 420 I CB 0.726 38.554 38.000 -0.287 0.000 1.345 420 I HN -0.110 nan 8.210 nan 0.000 0.461 421 H N 3.897 123.006 119.070 0.065 0.000 2.790 421 H HA 0.097 4.682 4.556 0.048 0.000 0.358 421 H C 0.005 175.304 175.328 -0.047 0.000 1.103 421 H CA 0.615 56.678 56.048 0.025 0.000 1.426 421 H CB 1.045 30.795 29.762 -0.021 0.000 1.424 421 H HN 0.605 nan 8.280 nan 0.000 0.599 422 C N 5.007 124.260 119.300 -0.079 0.000 2.417 422 C HA 0.638 5.091 4.460 -0.011 0.000 0.324 422 C C -1.077 173.795 174.990 -0.196 0.000 1.240 422 C CA -0.784 57.944 59.018 -0.483 0.000 1.632 422 C CB -0.480 26.874 27.740 -0.643 0.000 2.241 422 C HN 0.700 nan 8.230 nan 0.000 0.499 423 L N 6.413 127.550 121.223 -0.143 0.000 2.341 423 L HA 0.775 5.109 4.340 -0.011 0.000 0.278 423 L C -0.860 175.983 176.870 -0.045 0.000 1.005 423 L CA -0.092 54.722 54.840 -0.043 0.000 0.818 423 L CB 1.928 44.006 42.059 0.031 0.000 1.259 423 L HN 0.576 nan 8.230 nan 0.000 0.418 424 V N 6.553 126.422 119.914 -0.075 0.000 2.325 424 V HA 0.434 4.548 4.120 -0.011 0.000 0.280 424 V C -2.289 173.783 176.094 -0.037 0.000 1.016 424 V CA -1.433 60.766 62.300 -0.168 0.000 0.818 424 V CB 1.176 32.699 31.823 -0.500 0.000 1.019 424 V HN 0.690 nan 8.190 nan 0.000 0.434 425 P HA 0.379 nan 4.420 nan 0.000 0.276 425 P C -0.912 176.480 177.300 0.154 0.000 1.243 425 P CA 0.278 63.437 63.100 0.099 0.000 0.768 425 P CB 0.295 32.067 31.700 0.119 0.000 0.856 426 H N 0.795 119.989 119.070 0.207 0.000 3.042 426 H HA 0.712 5.260 4.556 -0.013 0.000 0.346 426 H C -1.146 174.221 175.328 0.065 0.000 1.294 426 H CA -1.380 54.737 56.048 0.115 0.000 1.141 426 H CB 0.318 30.163 29.762 0.138 0.000 1.872 426 H HN 0.357 nan 8.280 nan 0.000 0.541 427 A N 1.519 124.432 122.820 0.155 0.000 2.483 427 A HA 0.179 4.492 4.320 -0.011 0.000 0.238 427 A C 1.259 178.952 177.584 0.182 0.000 1.070 427 A CA -0.001 52.067 52.037 0.051 0.000 0.770 427 A CB -0.236 18.800 19.000 0.061 0.000 1.008 427 A HN 0.808 nan 8.150 nan 0.000 0.497 428 I N 1.189 121.788 120.570 0.049 0.000 2.423 428 I HA -0.187 3.976 4.170 -0.011 0.000 0.254 428 I C 1.879 178.055 176.117 0.097 0.000 1.151 428 I CA 2.084 63.409 61.300 0.041 0.000 1.421 428 I CB -0.523 37.457 38.000 -0.032 0.000 1.079 428 I HN 0.799 nan 8.210 nan 0.000 0.431 429 D N -0.756 119.694 120.400 0.083 0.000 2.348 429 D HA -0.188 4.446 4.640 -0.011 0.000 0.216 429 D C 1.376 177.731 176.300 0.092 0.000 0.970 429 D CA 0.574 54.610 54.000 0.059 0.000 0.889 429 D CB -0.295 40.498 40.800 -0.011 0.000 0.912 429 D HN 0.407 nan 8.370 nan 0.000 0.524 430 Q N 0.487 120.375 119.800 0.147 0.000 2.424 430 Q HA -0.036 4.297 4.340 -0.011 0.000 0.204 430 Q C 1.198 177.172 176.000 -0.045 0.000 0.933 430 Q CA 0.454 56.330 55.803 0.122 0.000 0.929 430 Q CB -0.120 28.679 28.738 0.101 0.000 1.037 430 Q HN 0.383 nan 8.270 nan 0.000 0.511 431 D N 1.160 121.551 120.400 -0.014 0.000 2.170 431 D HA -0.177 4.457 4.640 -0.011 0.000 0.193 431 D C -1.000 175.224 176.300 -0.127 0.000 1.004 431 D CA 1.533 55.538 54.000 0.008 0.000 0.860 431 D CB -0.454 40.407 40.800 0.101 0.000 0.931 431 D HN 0.148 nan 8.370 nan 0.000 0.448 432 P HA -0.177 nan 4.420 nan 0.000 0.216 432 P C 0.929 177.867 177.300 -0.604 0.000 1.154 432 P CA 1.359 64.071 63.100 -0.647 0.000 0.865 432 P CB -0.237 30.838 31.700 -1.041 0.000 0.789 433 Y N -2.507 117.563 120.300 -0.384 0.000 2.224 433 Y HA -0.146 4.396 4.550 -0.013 0.000 0.289 433 Y C 1.950 177.573 175.900 -0.462 0.000 1.146 433 Y CA 1.062 58.935 58.100 -0.377 0.000 1.182 433 Y CB -1.080 36.924 38.460 -0.760 0.000 0.983 433 Y HN -0.064 nan 8.280 nan 0.000 0.524 434 F N -1.489 118.513 119.950 0.086 0.000 2.746 434 F HA 0.183 4.703 4.527 -0.013 0.000 0.297 434 F C 2.188 178.017 175.800 0.049 0.000 1.113 434 F CA -0.125 57.916 58.000 0.067 0.000 1.367 434 F CB -0.448 38.586 39.000 0.057 0.000 1.111 434 F HN -0.187 nan 8.300 nan 0.000 0.590 435 R N 0.412 120.961 120.500 0.080 0.000 2.066 435 R HA -0.159 4.174 4.340 -0.011 0.000 0.232 435 R C 2.359 178.666 176.300 0.011 0.000 1.131 435 R CA 1.555 57.659 56.100 0.007 0.000 0.955 435 R CB -0.295 29.916 30.300 -0.149 0.000 0.851 435 R HN 0.264 nan 8.270 nan 0.000 0.432 436 M N -0.004 119.579 119.600 -0.028 0.000 2.067 436 M HA -0.164 4.309 4.480 -0.011 0.000 0.260 436 M C 2.030 178.401 176.300 0.117 0.000 1.069 436 M CA 1.749 57.066 55.300 0.027 0.000 1.117 436 M CB -0.171 32.460 32.600 0.052 0.000 1.334 436 M HN 0.171 nan 8.290 nan 0.000 0.407 437 V N 0.723 120.733 119.914 0.160 0.000 2.594 437 V HA -0.240 3.873 4.120 -0.011 0.000 0.253 437 V C 2.283 178.538 176.094 0.268 0.000 1.069 437 V CA 1.771 64.208 62.300 0.229 0.000 1.082 437 V CB -0.617 31.312 31.823 0.177 0.000 0.680 437 V HN 0.518 nan 8.190 nan 0.000 0.469 438 R N -0.484 120.146 120.500 0.216 0.000 2.148 438 R HA -0.123 4.210 4.340 -0.011 0.000 0.227 438 R C 1.830 178.231 176.300 0.168 0.000 1.103 438 R CA 1.662 57.884 56.100 0.204 0.000 0.983 438 R CB -0.214 30.188 30.300 0.171 0.000 0.874 438 R HN 0.521 nan 8.270 nan 0.000 0.451 439 D N -0.537 119.943 120.400 0.132 0.000 2.194 439 D HA -0.110 4.523 4.640 -0.011 0.000 0.204 439 D C 1.799 178.164 176.300 0.108 0.000 0.964 439 D CA 0.950 55.008 54.000 0.096 0.000 0.846 439 D CB 0.285 41.120 40.800 0.057 0.000 0.962 439 D HN 0.149 nan 8.370 nan 0.000 0.490 440 V N -2.108 117.899 119.914 0.155 0.000 2.878 440 V HA 0.219 4.333 4.120 -0.011 0.000 0.250 440 V C 2.204 178.377 176.094 0.132 0.000 1.075 440 V CA 0.770 63.151 62.300 0.135 0.000 1.096 440 V CB -0.556 31.360 31.823 0.155 0.000 0.724 440 V HN 0.075 nan 8.190 nan 0.000 0.467 441 A N 2.149 125.130 122.820 0.267 0.000 1.894 441 A HA -0.187 4.127 4.320 -0.011 0.000 0.220 441 A C 0.859 178.479 177.584 0.061 0.000 1.237 441 A CA 2.789 54.978 52.037 0.253 0.000 0.660 441 A CB -2.265 16.981 19.000 0.410 0.000 0.835 441 A HN 0.637 nan 8.150 nan 0.000 0.461 442 P HA -0.152 nan 4.420 nan 0.000 0.216 442 P C 1.181 178.457 177.300 -0.040 0.000 1.153 442 P CA 1.377 64.490 63.100 0.022 0.000 0.848 442 P CB -0.302 31.421 31.700 0.038 0.000 0.787 443 R N -0.567 119.907 120.500 -0.043 0.000 2.293 443 R HA 0.012 4.345 4.340 -0.011 0.000 0.219 443 R C 1.866 178.067 176.300 -0.165 0.000 1.091 443 R CA 0.722 56.776 56.100 -0.078 0.000 1.004 443 R CB -0.599 29.672 30.300 -0.047 0.000 0.865 443 R HN 0.302 nan 8.270 nan 0.000 0.469 444 L N -1.074 119.982 121.223 -0.278 0.000 2.693 444 L HA 0.279 4.613 4.340 -0.011 0.000 0.235 444 L C 0.963 177.491 176.870 -0.570 0.000 1.127 444 L CA 0.026 54.536 54.840 -0.551 0.000 0.914 444 L CB 0.625 42.113 42.059 -0.952 0.000 1.193 444 L HN 0.278 nan 8.230 nan 0.000 0.502 445 G N -0.251 108.388 108.800 -0.268 0.000 2.221 445 G HA2 -0.293 3.660 3.960 -0.011 0.000 0.265 445 G HA3 -0.293 3.660 3.960 -0.011 0.000 0.265 445 G C -0.255 174.674 174.900 0.048 0.000 1.041 445 G CA -0.016 45.021 45.100 -0.105 0.000 0.807 445 G HN 0.165 nan 8.290 nan 0.000 0.502 446 Y N -0.942 119.269 120.300 -0.149 0.000 2.528 446 Y HA 0.667 5.192 4.550 -0.041 0.000 0.335 446 Y C 1.133 177.029 175.900 -0.006 0.000 1.093 446 Y CA -2.233 55.766 58.100 -0.169 0.000 1.134 446 Y CB 0.925 39.047 38.460 -0.562 0.000 1.253 446 Y HN 0.085 nan 8.280 nan 0.000 0.478 447 L N 2.152 123.493 121.223 0.196 0.000 2.426 447 L HA 0.192 4.525 4.340 -0.011 0.000 0.271 447 L C 0.304 177.362 176.870 0.314 0.000 1.169 447 L CA -0.397 54.531 54.840 0.146 0.000 0.836 447 L CB 0.314 42.319 42.059 -0.090 0.000 1.112 447 L HN 0.432 nan 8.230 nan 0.000 0.465 448 K N 4.091 124.644 120.400 0.256 0.000 2.379 448 K HA 0.180 4.493 4.320 -0.011 0.000 0.284 448 K C -2.160 174.568 176.600 0.214 0.000 1.044 448 K CA -1.401 55.042 56.287 0.260 0.000 0.974 448 K CB 0.328 32.947 32.500 0.199 0.000 0.962 448 K HN 0.327 nan 8.250 nan 0.000 0.474 449 P HA 0.060 nan 4.420 nan 0.000 0.275 449 P C -0.806 176.548 177.300 0.090 0.000 1.228 449 P CA -0.337 62.812 63.100 0.081 0.000 0.786 449 P CB 1.186 32.888 31.700 0.003 0.000 0.927 450 S N 0.927 116.660 115.700 0.054 0.000 2.672 450 S HA 0.605 5.068 4.470 -0.011 0.000 0.276 450 S C 0.137 174.777 174.600 0.066 0.000 1.207 450 S CA -0.393 57.851 58.200 0.072 0.000 1.002 450 S CB 0.712 63.931 63.200 0.031 0.000 0.998 450 S HN 0.666 nan 8.310 nan 0.000 0.542 451 S N 0.470 116.241 115.700 0.118 0.000 2.564 451 S HA 0.756 5.219 4.470 -0.011 0.000 0.274 451 S C -1.037 173.507 174.600 -0.094 0.000 1.124 451 S CA -0.806 57.449 58.200 0.092 0.000 0.869 451 S CB 1.228 64.648 63.200 0.368 0.000 1.105 451 S HN 0.690 nan 8.310 nan 0.000 0.472 452 I N 1.361 121.826 120.570 -0.175 0.000 2.499 452 I HA 0.538 4.702 4.170 -0.011 0.000 0.288 452 I C -1.588 174.456 176.117 -0.123 0.000 1.048 452 I CA -0.548 60.576 61.300 -0.293 0.000 1.062 452 I CB 1.481 39.325 38.000 -0.260 0.000 1.238 452 I HN 0.925 nan 8.210 nan 0.000 0.426 453 H N 4.451 123.490 119.070 -0.052 0.000 2.495 453 H HA 0.589 5.137 4.556 -0.013 0.000 0.348 453 H C -0.515 174.533 175.328 -0.466 0.000 1.113 453 H CA -0.984 54.893 56.048 -0.286 0.000 1.195 453 H CB 1.692 31.300 29.762 -0.256 0.000 1.521 453 H HN 0.551 nan 8.280 nan 0.000 0.509 454 S N 2.179 117.453 115.700 -0.710 0.000 2.593 454 S HA 0.469 4.932 4.470 -0.011 0.000 0.297 454 S C -0.350 173.954 174.600 -0.493 0.000 1.112 454 S CA -0.861 56.676 58.200 -1.105 0.000 1.043 454 S CB 1.660 63.725 63.200 -1.892 0.000 1.054 454 S HN 0.473 nan 8.310 nan 0.000 0.516 455 I N 2.594 122.905 120.570 -0.431 0.000 2.472 455 I HA 0.441 4.604 4.170 -0.011 0.000 0.290 455 I C -0.197 175.835 176.117 -0.140 0.000 1.016 455 I CA -1.175 59.997 61.300 -0.214 0.000 1.348 455 I CB 0.441 38.307 38.000 -0.224 0.000 1.417 455 I HN 0.698 nan 8.210 nan 0.000 0.521 456 F N 6.802 126.651 119.950 -0.168 0.000 2.418 456 F HA 0.447 4.967 4.527 -0.012 0.000 0.341 456 F C -0.473 175.166 175.800 -0.270 0.000 1.120 456 F CA -0.994 56.883 58.000 -0.206 0.000 1.232 456 F CB 0.239 39.131 39.000 -0.180 0.000 1.175 456 F HN 0.330 nan 8.300 nan 0.000 0.569 457 L N 6.118 127.068 121.223 -0.455 0.000 2.477 457 L HA 0.277 4.611 4.340 -0.011 0.000 0.272 457 L C -1.988 174.499 176.870 -0.639 0.000 1.157 457 L CA -2.007 52.267 54.840 -0.942 0.000 0.889 457 L CB -0.416 41.004 42.059 -1.066 0.000 1.158 457 L HN 0.503 nan 8.230 nan 0.000 0.473 458 P HA 0.110 nan 4.420 nan 0.000 0.260 458 P C -0.324 176.953 177.300 -0.039 0.000 1.185 458 P CA 0.141 63.013 63.100 -0.380 0.000 0.763 458 P CB 0.233 31.820 31.700 -0.188 0.000 0.776 474 S N 0.969 116.554 115.700 -0.191 0.000 2.439 474 S HA 0.603 5.066 4.470 -0.011 0.000 0.282 474 S C 0.208 174.613 174.600 -0.325 0.000 1.170 474 S CA -0.490 57.612 58.200 -0.164 0.000 1.054 474 S CB 0.649 63.736 63.200 -0.188 0.000 0.956 474 S HN 0.583 nan 8.310 nan 0.000 0.490 475 S N 2.543 118.022 115.700 -0.369 0.000 2.751 475 S HA 0.677 5.140 4.470 -0.011 0.000 0.310 475 S C -0.338 173.968 174.600 -0.491 0.000 1.128 475 S CA -0.920 57.011 58.200 -0.449 0.000 0.931 475 S CB 0.406 63.245 63.200 -0.601 0.000 1.177 475 S HN 0.381 nan 8.310 nan 0.000 0.530 476 I N 1.972 122.344 120.570 -0.331 0.000 2.494 476 I HA 0.300 4.463 4.170 -0.011 0.000 0.289 476 I C -1.013 174.984 176.117 -0.201 0.000 1.106 476 I CA -0.258 60.945 61.300 -0.162 0.000 1.369 476 I CB -1.024 36.949 38.000 -0.046 0.000 1.410 476 I HN 0.464 nan 8.210 nan 0.000 0.523 477 F N 5.690 125.683 119.950 0.071 0.000 2.377 477 F HA 0.234 4.754 4.527 -0.012 0.000 0.328 477 F C 1.359 177.164 175.800 0.009 0.000 1.094 477 F CA -0.497 57.539 58.000 0.061 0.000 1.093 477 F CB 0.852 39.875 39.000 0.039 0.000 1.214 477 F HN 0.352 nan 8.300 nan 0.000 0.518 478 V N -0.405 119.598 119.914 0.149 0.000 2.913 478 V HA -0.190 3.923 4.120 -0.011 0.000 0.260 478 V C 1.281 177.438 176.094 0.106 0.000 1.098 478 V CA 1.727 64.031 62.300 0.007 0.000 1.121 478 V CB -0.917 30.706 31.823 -0.333 0.000 0.714 478 V HN 0.892 nan 8.190 nan 0.000 0.487 479 N N -0.460 118.320 118.700 0.133 0.000 2.276 479 N HA 0.058 4.791 4.740 -0.011 0.000 0.212 479 N C -0.272 175.289 175.510 0.085 0.000 1.127 479 N CA -0.178 52.931 53.050 0.098 0.000 0.834 479 N CB -0.424 38.092 38.487 0.049 0.000 1.014 479 N HN 0.452 nan 8.380 nan 0.000 0.491 480 D N 1.423 121.896 120.400 0.123 0.000 2.350 480 D HA 0.049 4.682 4.640 -0.011 0.000 0.249 480 D C 0.345 176.690 176.300 0.075 0.000 1.119 480 D CA -0.109 53.956 54.000 0.108 0.000 0.886 480 D CB 0.853 41.740 40.800 0.144 0.000 1.195 480 D HN 0.452 nan 8.370 nan 0.000 0.437 481 N N 0.471 119.205 118.700 0.058 0.000 2.347 481 N HA -0.022 4.711 4.740 -0.011 0.000 0.253 481 N C 0.837 176.373 175.510 0.043 0.000 1.274 481 N CA -0.365 52.712 53.050 0.045 0.000 0.941 481 N CB 0.563 39.071 38.487 0.034 0.000 1.200 481 N HN 0.399 nan 8.380 nan 0.000 0.514 482 E N -0.524 119.697 120.200 0.035 0.000 2.097 482 E HA -0.284 4.059 4.350 -0.011 0.000 0.196 482 E C 0.845 177.461 176.600 0.027 0.000 1.000 482 E CA 1.520 57.937 56.400 0.029 0.000 0.804 482 E CB 0.056 29.770 29.700 0.022 0.000 0.740 482 E HN 0.659 nan 8.360 nan 0.000 0.454 483 E N -0.185 120.031 120.200 0.027 0.000 2.047 483 E HA -0.101 4.242 4.350 -0.011 0.000 0.191 483 E C 2.139 178.760 176.600 0.036 0.000 0.987 483 E CA 1.008 57.424 56.400 0.027 0.000 0.799 483 E CB -0.221 29.494 29.700 0.024 0.000 0.752 483 E HN 0.013 nan 8.360 nan 0.000 0.449 484 S N 0.037 115.765 115.700 0.046 0.000 2.365 484 S HA -0.171 4.292 4.470 -0.011 0.000 0.225 484 S C 1.902 176.539 174.600 0.062 0.000 1.039 484 S CA 1.028 59.266 58.200 0.063 0.000 1.033 484 S CB -0.297 62.948 63.200 0.075 0.000 0.887 484 S HN 0.192 nan 8.310 nan 0.000 0.447 485 I N 1.219 121.818 120.570 0.048 0.000 2.142 485 I HA -0.256 3.907 4.170 -0.011 0.000 0.240 485 I C 3.081 179.207 176.117 0.014 0.000 1.078 485 I CA 1.638 62.956 61.300 0.030 0.000 1.343 485 I CB -0.611 37.405 38.000 0.026 0.000 1.046 485 I HN 0.317 nan 8.210 nan 0.000 0.405 486 R N 0.794 121.302 120.500 0.014 0.000 2.091 486 R HA -0.243 4.090 4.340 -0.011 0.000 0.238 486 R C 1.781 178.086 176.300 0.010 0.000 1.136 486 R CA 2.232 58.334 56.100 0.002 0.000 0.959 486 R CB -2.122 28.179 30.300 0.002 0.000 0.856 486 R HN 0.503 nan 8.270 nan 0.000 0.437 487 N N -0.227 118.491 118.700 0.031 0.000 2.104 487 N HA -0.159 4.574 4.740 -0.011 0.000 0.190 487 N C 1.798 177.361 175.510 0.089 0.000 1.024 487 N CA 2.073 55.153 53.050 0.049 0.000 0.853 487 N CB -0.022 38.508 38.487 0.070 0.000 1.008 487 N HN 0.649 nan 8.380 nan 0.000 0.424 488 K N -0.260 120.209 120.400 0.114 0.000 2.044 488 K HA 0.021 4.334 4.320 -0.011 0.000 0.204 488 K C 1.797 178.468 176.600 0.117 0.000 1.049 488 K CA 0.823 57.231 56.287 0.202 0.000 0.945 488 K CB 0.025 32.584 32.500 0.097 0.000 0.724 488 K HN 0.156 nan 8.250 nan 0.000 0.440 489 I N 1.180 121.750 120.570 0.000 0.000 2.163 489 I HA -0.263 3.901 4.170 -0.011 0.000 0.243 489 I C 2.241 178.334 176.117 -0.040 0.000 1.085 489 I CA 1.560 62.822 61.300 -0.062 0.000 1.347 489 I CB -1.031 36.907 38.000 -0.103 0.000 1.044 489 I HN 0.226 nan 8.210 nan 0.000 0.408 490 M N 0.805 120.383 119.600 -0.036 0.000 2.159 490 M HA -0.166 4.307 4.480 -0.011 0.000 0.263 490 M C 2.474 178.724 176.300 -0.084 0.000 1.063 490 M CA 2.161 57.428 55.300 -0.055 0.000 1.110 490 M CB -1.280 31.292 32.600 -0.047 0.000 1.374 490 M HN 0.453 nan 8.290 nan 0.000 0.411 491 K N -0.991 119.343 120.400 -0.110 0.000 2.214 491 K HA 0.007 4.320 4.320 -0.011 0.000 0.201 491 K C 1.426 177.836 176.600 -0.317 0.000 1.049 491 K CA 0.758 56.881 56.287 -0.274 0.000 0.978 491 K CB -0.745 31.484 32.500 -0.450 0.000 0.842 491 K HN 0.405 nan 8.250 nan 0.000 0.474 492 Y N 0.075 120.363 120.300 -0.021 0.000 2.444 492 Y HA 0.507 5.050 4.550 -0.011 0.000 0.249 492 Y C 1.248 177.150 175.900 0.003 0.000 1.134 492 Y CA -0.570 57.527 58.100 -0.004 0.000 1.261 492 Y CB 0.539 38.990 38.460 -0.016 0.000 1.143 492 Y HN 0.220 nan 8.280 nan 0.000 0.523 493 A N 0.810 123.682 122.820 0.088 0.000 2.376 493 A HA 0.213 4.527 4.320 -0.011 0.000 0.298 493 A C -0.673 176.962 177.584 0.085 0.000 1.271 493 A CA -0.425 51.637 52.037 0.041 0.000 0.926 493 A CB -0.941 18.018 19.000 -0.068 0.000 1.141 493 A HN 0.312 nan 8.150 nan 0.000 0.539 494 F N 3.707 123.667 119.950 0.017 0.000 2.571 494 F HA 0.220 4.740 4.527 -0.011 0.000 0.384 494 F C 0.995 176.823 175.800 0.047 0.000 1.058 494 F CA 0.979 58.998 58.000 0.030 0.000 1.200 494 F CB 0.555 39.579 39.000 0.039 0.000 1.077 494 F HN 0.489 nan 8.300 nan 0.000 0.558 495 S N 3.547 119.013 115.700 -0.390 0.000 2.610 495 S HA 0.491 4.954 4.470 -0.011 0.000 0.273 495 S C 0.981 175.456 174.600 -0.208 0.000 1.274 495 S CA -0.126 57.965 58.200 -0.181 0.000 1.023 495 S CB 1.204 64.310 63.200 -0.157 0.000 0.962 495 S HN 0.918 nan 8.310 nan 0.000 0.523 496 G N 2.254 111.079 108.800 0.042 0.000 3.126 496 G HA2 0.359 4.313 3.960 -0.011 0.000 0.224 496 G HA3 0.359 4.313 3.960 -0.011 0.000 0.224 496 G C 0.582 175.437 174.900 -0.076 0.000 1.142 496 G CA 0.111 45.229 45.100 0.031 0.000 0.759 496 G HN 0.875 nan 8.290 nan 0.000 0.550 497 G N -0.803 107.960 108.800 -0.061 0.000 2.572 497 G HA2 0.513 4.466 3.960 -0.011 0.000 0.261 497 G HA3 0.513 4.466 3.960 -0.011 0.000 0.261 497 G C 0.142 174.989 174.900 -0.088 0.000 1.197 497 G CA 0.384 45.426 45.100 -0.098 0.000 0.870 497 G HN 0.658 nan 8.290 nan 0.000 0.548 498 Q N -0.797 118.954 119.800 -0.081 0.000 2.394 498 Q HA 0.567 4.900 4.340 -0.011 0.000 0.248 498 Q C 1.714 177.679 176.000 -0.058 0.000 0.992 498 Q CA 0.548 56.312 55.803 -0.065 0.000 0.888 498 Q CB 0.501 29.204 28.738 -0.057 0.000 1.257 498 Q HN 1.607 nan 8.270 nan 0.000 0.462 499 A N 1.699 124.485 122.820 -0.056 0.000 1.859 499 A HA -0.032 4.281 4.320 -0.011 0.000 0.218 499 A C 1.631 179.189 177.584 -0.043 0.000 1.209 499 A CA 2.498 54.502 52.037 -0.055 0.000 0.639 499 A CB -1.144 17.829 19.000 -0.044 0.000 0.835 499 A HN 1.439 nan 8.150 nan 0.000 0.450 500 T N -2.735 111.798 114.554 -0.035 0.000 2.852 500 T HA 0.420 4.763 4.350 -0.011 0.000 0.281 500 T C 0.119 174.804 174.700 -0.025 0.000 0.993 500 T CA -0.147 61.937 62.100 -0.028 0.000 0.933 500 T CB 0.914 69.768 68.868 -0.023 0.000 1.187 500 T HN 0.338 nan 8.240 nan 0.000 0.559 501 E N 0.682 120.871 120.200 -0.020 0.000 2.222 501 E HA 0.031 4.374 4.350 -0.011 0.000 0.312 501 E C -0.330 176.257 176.600 -0.021 0.000 1.263 501 E CA -0.061 56.329 56.400 -0.017 0.000 1.356 501 E CB -0.405 29.288 29.700 -0.011 0.000 1.180 501 E HN 0.498 nan 8.360 nan 0.000 0.494 502 E N 3.107 123.291 120.200 -0.027 0.000 2.201 502 E HA 0.095 4.438 4.350 -0.011 0.000 0.272 502 E C -0.813 175.765 176.600 -0.038 0.000 1.228 502 E CA 0.025 56.407 56.400 -0.030 0.000 1.305 502 E CB 0.422 30.104 29.700 -0.030 0.000 1.381 502 E HN 0.363 nan 8.360 nan 0.000 0.475 503 E N 1.803 121.983 120.200 -0.034 0.000 2.675 503 E HA 0.164 4.508 4.350 -0.011 0.000 0.236 503 E C 0.015 176.595 176.600 -0.032 0.000 1.059 503 E CA -0.240 56.135 56.400 -0.042 0.000 0.775 503 E CB 1.246 30.923 29.700 -0.039 0.000 1.356 503 E HN 0.348 nan 8.360 nan 0.000 0.403 509 A N -0.444 122.161 122.820 -0.358 0.000 2.384 509 A HA 0.781 5.095 4.320 -0.011 0.000 0.312 509 A C -0.631 176.739 177.584 -0.357 0.000 1.113 509 A CA -0.692 51.066 52.037 -0.465 0.000 0.779 509 A CB 1.809 20.181 19.000 -1.045 0.000 1.307 509 A HN 0.735 nan 8.150 nan 0.000 0.436 510 N N 1.525 120.081 118.700 -0.240 0.000 2.485 510 N HA 0.266 4.999 4.740 -0.011 0.000 0.243 510 N C 0.056 175.516 175.510 -0.083 0.000 0.987 510 N CA -0.371 52.602 53.050 -0.129 0.000 0.940 510 N CB 0.783 39.246 38.487 -0.040 0.000 1.122 510 N HN 0.463 nan 8.380 nan 0.000 0.509 511 L N 3.023 124.167 121.223 -0.130 0.000 2.291 511 L HA 0.016 4.349 4.340 -0.011 0.000 0.214 511 L C 1.334 178.304 176.870 0.167 0.000 1.120 511 L CA 1.147 55.933 54.840 -0.090 0.000 0.799 511 L CB -0.096 41.711 42.059 -0.420 0.000 0.925 511 L HN 0.486 nan 8.230 nan 0.000 0.446 512 D N -1.185 119.278 120.400 0.106 0.000 2.224 512 D HA -0.116 4.518 4.640 -0.011 0.000 0.205 512 D C 2.125 178.503 176.300 0.131 0.000 0.965 512 D CA 1.263 55.339 54.000 0.127 0.000 0.852 512 D CB 0.210 41.049 40.800 0.065 0.000 0.947 512 D HN 0.298 nan 8.370 nan 0.000 0.494 513 V N -2.555 117.447 119.914 0.148 0.000 3.307 513 V HA 0.051 4.164 4.120 -0.011 0.000 0.253 513 V C 0.652 176.931 176.094 0.309 0.000 1.149 513 V CA 0.021 62.436 62.300 0.192 0.000 1.112 513 V CB -0.048 31.918 31.823 0.238 0.000 0.777 513 V HN -0.017 nan 8.190 nan 0.000 0.464 514 D N 1.117 121.696 120.400 0.298 0.000 2.346 514 D HA 0.107 4.740 4.640 -0.011 0.000 0.260 514 D C 1.149 177.648 176.300 0.332 0.000 1.252 514 D CA 0.258 54.462 54.000 0.339 0.000 0.895 514 D CB 2.022 43.062 40.800 0.401 0.000 1.097 514 D HN 0.171 nan 8.370 nan 0.000 0.489 515 V N 3.614 123.695 119.914 0.277 0.000 2.515 515 V HA -0.193 3.920 4.120 -0.011 0.000 0.250 515 V C 2.441 178.654 176.094 0.199 0.000 1.058 515 V CA 1.214 63.648 62.300 0.223 0.000 1.064 515 V CB -0.243 31.680 31.823 0.166 0.000 0.675 515 V HN 0.514 nan 8.190 nan 0.000 0.461 516 S N -1.025 114.754 115.700 0.133 0.000 2.368 516 S HA -0.199 4.264 4.470 -0.011 0.000 0.224 516 S C 1.612 176.334 174.600 0.203 0.000 1.029 516 S CA 1.427 59.670 58.200 0.071 0.000 0.988 516 S CB -0.386 62.813 63.200 -0.002 0.000 0.838 516 S HN 0.823 nan 8.310 nan 0.000 0.462 517 W N 2.566 123.933 121.300 0.110 0.000 2.355 517 W HA -0.273 4.381 4.660 -0.011 0.000 0.309 517 W C 2.563 179.181 176.519 0.165 0.000 1.206 517 W CA 1.934 59.359 57.345 0.134 0.000 1.284 517 W CB -0.732 28.842 29.460 0.190 0.000 1.145 517 W HN 0.465 nan 8.180 nan 0.000 0.502 518 Q N 0.071 119.901 119.800 0.051 0.000 2.170 518 Q HA -0.252 4.081 4.340 -0.011 0.000 0.203 518 Q C 1.629 177.662 176.000 0.054 0.000 0.976 518 Q CA 1.872 57.657 55.803 -0.030 0.000 0.858 518 Q CB -1.504 27.288 28.738 0.091 0.000 0.907 518 Q HN 0.617 nan 8.270 nan 0.000 0.433 519 Y N 0.383 120.627 120.300 -0.093 0.000 2.200 519 Y HA 0.003 4.547 4.550 -0.010 0.000 0.290 519 Y C 2.182 178.065 175.900 -0.027 0.000 1.137 519 Y CA 1.348 59.380 58.100 -0.114 0.000 1.163 519 Y CB -0.037 38.353 38.460 -0.117 0.000 0.988 519 Y HN 0.283 nan 8.280 nan 0.000 0.518 520 L N -0.609 120.652 121.223 0.062 0.000 2.191 520 L HA -0.234 4.099 4.340 -0.011 0.000 0.212 520 L C 2.325 179.112 176.870 -0.139 0.000 1.103 520 L CA 1.160 55.976 54.840 -0.041 0.000 0.769 520 L CB -0.429 41.578 42.059 -0.085 0.000 0.908 520 L HN 0.162 nan 8.230 nan 0.000 0.438 521 R N -0.778 119.564 120.500 -0.263 0.000 2.096 521 R HA -0.132 4.201 4.340 -0.011 0.000 0.235 521 R C 2.191 178.457 176.300 -0.055 0.000 1.127 521 R CA 1.327 57.257 56.100 -0.283 0.000 0.968 521 R CB -0.289 29.758 30.300 -0.422 0.000 0.861 521 R HN 0.220 nan 8.270 nan 0.000 0.440 522 F N -0.040 119.856 119.950 -0.091 0.000 2.234 522 F HA -0.079 4.441 4.527 -0.012 0.000 0.296 522 F C 1.887 177.841 175.800 0.256 0.000 1.089 522 F CA 0.812 58.861 58.000 0.081 0.000 1.343 522 F CB -0.198 38.724 39.000 -0.131 0.000 1.040 522 F HN -0.096 nan 8.300 nan 0.000 0.498 523 L N -1.138 120.256 121.223 0.286 0.000 2.145 523 L HA 0.075 4.408 4.340 -0.011 0.000 0.201 523 L C 1.054 177.960 176.870 0.060 0.000 1.075 523 L CA 0.896 55.853 54.840 0.195 0.000 0.773 523 L CB -0.606 41.535 42.059 0.137 0.000 0.936 523 L HN -0.041 nan 8.230 nan 0.000 0.451 524 M N 0.587 120.175 119.600 -0.021 0.000 2.350 524 M HA -0.032 4.441 4.480 -0.011 0.000 0.338 524 M C 0.776 176.930 176.300 -0.243 0.000 1.559 524 M CA 0.280 55.523 55.300 -0.096 0.000 1.217 524 M CB 0.484 33.039 32.600 -0.075 0.000 1.808 524 M HN 0.170 nan 8.290 nan 0.000 0.458 525 E N 0.875 120.915 120.200 -0.267 0.000 2.418 525 E HA -0.092 4.251 4.350 -0.011 0.000 0.197 525 E C 0.084 176.537 176.600 -0.246 0.000 1.026 525 E CA 0.555 56.721 56.400 -0.389 0.000 0.862 525 E CB 0.225 29.766 29.700 -0.265 0.000 0.799 525 E HN 0.497 nan 8.360 nan 0.000 0.518 526 D N 0.478 120.787 120.400 -0.153 0.000 2.359 526 D HA -0.009 4.624 4.640 -0.011 0.000 0.230 526 D C 0.084 176.339 176.300 -0.076 0.000 1.118 526 D CA -0.116 53.828 54.000 -0.093 0.000 0.844 526 D CB 0.927 41.696 40.800 -0.052 0.000 1.059 526 D HN -0.066 nan 8.370 nan 0.000 0.493 527 D N 3.296 123.654 120.400 -0.069 0.000 2.084 527 D HA -0.178 4.455 4.640 -0.011 0.000 0.196 527 D C 1.845 178.148 176.300 0.005 0.000 0.985 527 D CA 1.574 55.553 54.000 -0.035 0.000 0.826 527 D CB 0.095 40.879 40.800 -0.028 0.000 0.978 527 D HN 0.728 nan 8.370 nan 0.000 0.456 528 E N 2.013 122.214 120.200 0.002 0.000 2.118 528 E HA -0.230 4.113 4.350 -0.011 0.000 0.195 528 E C 1.949 178.569 176.600 0.033 0.000 0.992 528 E CA 1.279 57.690 56.400 0.017 0.000 0.804 528 E CB -0.648 29.056 29.700 0.007 0.000 0.741 528 E HN 0.250 nan 8.360 nan 0.000 0.458 529 K N -0.754 119.662 120.400 0.026 0.000 2.026 529 K HA -0.016 4.297 4.320 -0.011 0.000 0.208 529 K C 2.425 179.080 176.600 0.091 0.000 1.048 529 K CA 1.277 57.590 56.287 0.044 0.000 0.929 529 K CB -0.357 32.158 32.500 0.026 0.000 0.713 529 K HN 0.374 nan 8.250 nan 0.000 0.439 530 L N 1.544 122.824 121.223 0.095 0.000 1.989 530 L HA -0.251 4.082 4.340 -0.011 0.000 0.211 530 L C 2.667 179.730 176.870 0.321 0.000 1.071 530 L CA 1.672 56.625 54.840 0.189 0.000 0.749 530 L CB -0.309 41.792 42.059 0.069 0.000 0.890 530 L HN 0.263 nan 8.230 nan 0.000 0.431 531 E N -0.655 119.668 120.200 0.205 0.000 2.070 531 E HA -0.288 4.055 4.350 -0.011 0.000 0.197 531 E C 1.929 178.599 176.600 0.117 0.000 1.004 531 E CA 1.677 58.180 56.400 0.171 0.000 0.805 531 E CB -0.027 29.731 29.700 0.098 0.000 0.744 531 E HN 0.445 nan 8.360 nan 0.000 0.451 532 E N 0.409 120.667 120.200 0.096 0.000 2.107 532 E HA -0.101 4.242 4.350 -0.011 0.000 0.191 532 E C 2.273 178.912 176.600 0.065 0.000 0.982 532 E CA 0.717 57.154 56.400 0.060 0.000 0.809 532 E CB -0.180 29.548 29.700 0.046 0.000 0.756 532 E HN 0.472 nan 8.360 nan 0.000 0.459 533 I N 0.774 121.414 120.570 0.117 0.000 2.127 533 I HA -0.229 3.934 4.170 -0.011 0.000 0.241 533 I C 2.472 178.621 176.117 0.052 0.000 1.075 533 I CA 1.504 62.883 61.300 0.132 0.000 1.334 533 I CB -0.604 37.544 38.000 0.247 0.000 1.040 533 I HN 0.130 nan 8.210 nan 0.000 0.405 534 G N 0.562 109.336 108.800 -0.043 0.000 2.440 534 G HA2 -0.332 3.622 3.960 -0.011 0.000 0.218 534 G HA3 -0.332 3.622 3.960 -0.011 0.000 0.218 534 G C 1.952 176.675 174.900 -0.294 0.000 1.154 534 G CA 1.450 46.207 45.100 -0.572 0.000 0.767 534 G HN 0.425 nan 8.290 nan 0.000 0.552 535 K N 0.348 120.678 120.400 -0.117 0.000 2.001 535 K HA 0.104 4.418 4.320 -0.011 0.000 0.208 535 K C 2.674 179.239 176.600 -0.058 0.000 1.048 535 K CA 2.301 58.541 56.287 -0.079 0.000 0.932 535 K CB -1.273 31.209 32.500 -0.030 0.000 0.715 535 K HN 0.617 nan 8.250 nan 0.000 0.437 536 K N -0.225 120.166 120.400 -0.015 0.000 2.057 536 K HA -0.093 4.220 4.320 -0.011 0.000 0.207 536 K C 2.159 178.787 176.600 0.047 0.000 1.049 536 K CA 1.690 57.984 56.287 0.013 0.000 0.931 536 K CB -1.033 31.486 32.500 0.032 0.000 0.714 536 K HN 0.627 nan 8.250 nan 0.000 0.440 537 Y N 1.055 121.286 120.300 -0.114 0.000 2.373 537 Y HA -0.026 4.517 4.550 -0.011 0.000 0.293 537 Y C 2.855 178.662 175.900 -0.155 0.000 1.129 537 Y CA 1.117 59.142 58.100 -0.125 0.000 1.226 537 Y CB -0.385 37.991 38.460 -0.141 0.000 1.000 537 Y HN 0.317 nan 8.280 nan 0.000 0.549 538 S N -0.764 114.800 115.700 -0.227 0.000 2.355 538 S HA -0.154 4.309 4.470 -0.011 0.000 0.222 538 S C 2.205 176.690 174.600 -0.191 0.000 1.031 538 S CA 1.802 59.836 58.200 -0.276 0.000 0.993 538 S CB -0.778 62.284 63.200 -0.231 0.000 0.859 538 S HN 0.600 nan 8.310 nan 0.000 0.453 539 S N -0.520 115.108 115.700 -0.120 0.000 2.527 539 S HA 0.373 4.837 4.470 -0.011 0.000 0.222 539 S C 1.570 176.127 174.600 -0.070 0.000 0.985 539 S CA 0.825 58.975 58.200 -0.083 0.000 0.921 539 S CB -0.231 62.935 63.200 -0.055 0.000 0.772 539 S HN 1.447 nan 8.310 nan 0.000 0.529 540 G N 2.024 110.782 108.800 -0.070 0.000 2.159 540 G HA2 -0.249 3.705 3.960 -0.011 0.000 0.227 540 G HA3 -0.249 3.705 3.960 -0.011 0.000 0.227 540 G C 0.189 175.086 174.900 -0.005 0.000 0.986 540 G CA 0.121 45.194 45.100 -0.045 0.000 0.651 540 G HN 0.775 nan 8.290 nan 0.000 0.523 541 E N -0.698 119.505 120.200 0.006 0.000 2.349 541 E HA 0.586 4.929 4.350 -0.011 0.000 0.201 541 E C 0.553 177.178 176.600 0.040 0.000 1.087 541 E CA -0.315 56.095 56.400 0.017 0.000 1.128 541 E CB 0.301 30.005 29.700 0.006 0.000 1.188 541 E HN 0.538 nan 8.360 nan 0.000 0.445 542 M N 1.334 120.983 119.600 0.081 0.000 2.294 542 M HA 0.263 4.736 4.480 -0.011 0.000 0.280 542 M C -2.014 174.396 176.300 0.183 0.000 1.085 542 M CA -0.805 54.559 55.300 0.106 0.000 0.969 542 M CB 1.527 34.194 32.600 0.113 0.000 1.770 542 M HN 0.097 nan 8.290 nan 0.000 0.485 543 L N 2.156 123.441 121.223 0.104 0.000 2.456 543 L HA 0.401 4.734 4.340 -0.011 0.000 0.257 543 L C 1.487 178.429 176.870 0.121 0.000 1.162 543 L CA 0.432 55.346 54.840 0.122 0.000 0.808 543 L CB 1.171 43.258 42.059 0.048 0.000 1.136 543 L HN 0.910 nan 8.230 nan 0.000 0.466 544 S N 1.085 116.906 115.700 0.200 0.000 2.387 544 S HA -0.187 4.277 4.470 -0.011 0.000 0.230 544 S C 1.903 176.469 174.600 -0.057 0.000 1.035 544 S CA 1.732 59.987 58.200 0.091 0.000 1.014 544 S CB -0.652 62.618 63.200 0.116 0.000 0.836 544 S HN 0.881 nan 8.310 nan 0.000 0.466 545 G N 0.535 109.318 108.800 -0.029 0.000 2.440 545 G HA2 -0.235 3.718 3.960 -0.011 0.000 0.218 545 G HA3 -0.235 3.718 3.960 -0.011 0.000 0.218 545 G C 1.413 176.274 174.900 -0.065 0.000 1.154 545 G CA 1.025 46.098 45.100 -0.044 0.000 0.767 545 G HN 0.660 nan 8.290 nan 0.000 0.552 546 E N -0.246 119.911 120.200 -0.072 0.000 2.072 546 E HA 0.003 4.346 4.350 -0.011 0.000 0.190 546 E C 2.404 178.933 176.600 -0.118 0.000 0.982 546 E CA 0.339 56.694 56.400 -0.075 0.000 0.803 546 E CB -0.132 29.537 29.700 -0.052 0.000 0.755 546 E HN 0.463 nan 8.360 nan 0.000 0.453 547 I N 0.938 121.372 120.570 -0.227 0.000 2.361 547 I HA -0.279 3.884 4.170 -0.011 0.000 0.251 547 I C 1.827 177.845 176.117 -0.166 0.000 1.133 547 I CA 1.304 62.435 61.300 -0.280 0.000 1.413 547 I CB 0.079 37.664 38.000 -0.691 0.000 1.073 547 I HN 0.025 nan 8.210 nan 0.000 0.424 548 K N -0.311 120.001 120.400 -0.146 0.000 2.217 548 K HA -0.110 4.203 4.320 -0.011 0.000 0.202 548 K C 2.244 178.801 176.600 -0.071 0.000 1.051 548 K CA 1.287 57.515 56.287 -0.099 0.000 0.952 548 K CB -0.091 32.357 32.500 -0.087 0.000 0.736 548 K HN 0.265 nan 8.250 nan 0.000 0.453 549 S N 1.202 116.864 115.700 -0.063 0.000 2.377 549 S HA -0.042 4.421 4.470 -0.011 0.000 0.223 549 S C 1.958 176.540 174.600 -0.031 0.000 1.030 549 S CA 0.591 58.766 58.200 -0.041 0.000 0.970 549 S CB -0.137 63.042 63.200 -0.035 0.000 0.830 549 S HN 0.172 nan 8.310 nan 0.000 0.473 550 I N 1.446 121.996 120.570 -0.034 0.000 2.194 550 I HA -0.182 3.981 4.170 -0.011 0.000 0.246 550 I C 2.415 178.528 176.117 -0.007 0.000 1.093 550 I CA 1.157 62.448 61.300 -0.016 0.000 1.355 550 I CB -0.427 37.566 38.000 -0.011 0.000 1.046 550 I HN 0.354 nan 8.210 nan 0.000 0.413 551 L N 0.510 121.724 121.223 -0.015 0.000 2.046 551 L HA -0.149 4.184 4.340 -0.011 0.000 0.208 551 L C 2.415 179.279 176.870 -0.010 0.000 1.077 551 L CA 1.738 56.575 54.840 -0.006 0.000 0.747 551 L CB -0.567 41.472 42.059 -0.032 0.000 0.896 551 L HN -0.026 nan 8.230 nan 0.000 0.432 552 V N 0.558 120.457 119.914 -0.026 0.000 2.282 552 V HA -0.379 3.734 4.120 -0.011 0.000 0.249 552 V C 2.729 178.824 176.094 0.001 0.000 1.057 552 V CA 2.297 64.587 62.300 -0.017 0.000 1.032 552 V CB -0.964 30.846 31.823 -0.021 0.000 0.645 552 V HN 0.821 nan 8.190 nan 0.000 0.447 553 Q N -0.615 119.186 119.800 0.002 0.000 2.172 553 Q HA -0.184 4.149 4.340 -0.011 0.000 0.200 553 Q C 1.989 178.001 176.000 0.018 0.000 0.964 553 Q CA 1.569 57.378 55.803 0.010 0.000 0.855 553 Q CB -0.301 28.440 28.738 0.006 0.000 0.918 553 Q HN 0.555 nan 8.270 nan 0.000 0.444 554 E N 1.230 121.442 120.200 0.021 0.000 2.051 554 E HA -0.122 4.221 4.350 -0.011 0.000 0.192 554 E C 2.186 178.814 176.600 0.047 0.000 0.991 554 E CA 1.022 57.442 56.400 0.033 0.000 0.799 554 E CB -0.208 29.515 29.700 0.038 0.000 0.748 554 E HN 0.460 nan 8.360 nan 0.000 0.449 555 L N 0.877 122.128 121.223 0.047 0.000 2.079 555 L HA -0.172 4.161 4.340 -0.011 0.000 0.210 555 L C 2.656 179.556 176.870 0.051 0.000 1.081 555 L CA 1.298 56.172 54.840 0.056 0.000 0.752 555 L CB -0.495 41.590 42.059 0.043 0.000 0.896 555 L HN 0.103 nan 8.230 nan 0.000 0.433 556 V N -2.935 117.004 119.914 0.040 0.000 2.649 556 V HA -0.087 4.026 4.120 -0.011 0.000 0.248 556 V C 2.788 178.909 176.094 0.045 0.000 1.054 556 V CA 1.555 63.880 62.300 0.042 0.000 1.073 556 V CB -0.880 30.963 31.823 0.032 0.000 0.699 556 V HN 0.339 nan 8.190 nan 0.000 0.463 557 K N 0.985 121.410 120.400 0.041 0.000 2.032 557 K HA -0.120 4.193 4.320 -0.011 0.000 0.209 557 K C 2.148 178.782 176.600 0.056 0.000 1.048 557 K CA 2.128 58.440 56.287 0.042 0.000 0.927 557 K CB -1.279 31.242 32.500 0.034 0.000 0.712 557 K HN 0.561 nan 8.250 nan 0.000 0.441 558 L N 0.487 121.749 121.223 0.065 0.000 2.017 558 L HA -0.091 4.242 4.340 -0.011 0.000 0.208 558 L C 2.623 179.553 176.870 0.100 0.000 1.073 558 L CA 2.730 57.620 54.840 0.083 0.000 0.745 558 L CB -0.664 41.446 42.059 0.086 0.000 0.894 558 L HN 0.439 nan 8.230 nan 0.000 0.432 559 T N -1.032 113.574 114.554 0.087 0.000 2.951 559 T HA -0.082 4.262 4.350 -0.011 0.000 0.268 559 T C 1.948 176.719 174.700 0.118 0.000 1.073 559 T CA 1.471 63.630 62.100 0.099 0.000 1.134 559 T CB -0.040 68.873 68.868 0.075 0.000 0.884 559 T HN 0.526 nan 8.240 nan 0.000 0.479 560 K N 1.631 122.083 120.400 0.086 0.000 2.076 560 K HA 0.092 4.405 4.320 -0.011 0.000 0.204 560 K C 2.021 178.661 176.600 0.067 0.000 1.051 560 K CA 1.313 57.641 56.287 0.069 0.000 0.949 560 K CB -0.973 31.556 32.500 0.048 0.000 0.726 560 K HN 0.391 nan 8.250 nan 0.000 0.443 561 N N 0.132 118.876 118.700 0.073 0.000 2.166 561 N HA -0.198 4.536 4.740 -0.011 0.000 0.186 561 N C 1.810 177.360 175.510 0.067 0.000 1.019 561 N CA 1.313 54.399 53.050 0.061 0.000 0.856 561 N CB -0.263 38.261 38.487 0.062 0.000 0.993 561 N HN 0.707 nan 8.380 nan 0.000 0.426 562 H N 0.842 119.925 119.070 0.021 0.000 2.357 562 H HA -0.013 4.536 4.556 -0.012 0.000 0.301 562 H C 1.532 176.865 175.328 0.009 0.000 1.082 562 H CA 1.411 57.467 56.048 0.015 0.000 1.342 562 H CB 0.365 30.142 29.762 0.025 0.000 1.389 562 H HN 0.356 nan 8.280 nan 0.000 0.511 563 Q N 0.401 120.251 119.800 0.084 0.000 2.119 563 Q HA -0.129 4.204 4.340 -0.011 0.000 0.201 563 Q C 2.455 178.437 176.000 -0.031 0.000 0.972 563 Q CA 1.867 57.692 55.803 0.038 0.000 0.847 563 Q CB 0.148 28.934 28.738 0.079 0.000 0.903 563 Q HN 0.581 nan 8.270 nan 0.000 0.433 564 K N -0.087 120.299 120.400 -0.023 0.000 2.103 564 K HA -0.054 4.259 4.320 -0.011 0.000 0.204 564 K C 1.529 178.095 176.600 -0.058 0.000 1.052 564 K CA 1.440 57.710 56.287 -0.028 0.000 0.945 564 K CB -0.098 32.397 32.500 -0.009 0.000 0.722 564 K HN -0.012 nan 8.250 nan 0.000 0.443 565 N N 1.175 119.818 118.700 -0.094 0.000 2.223 565 N HA -0.146 4.587 4.740 -0.011 0.000 0.185 565 N C 1.721 177.136 175.510 -0.157 0.000 1.016 565 N CA 1.055 54.033 53.050 -0.120 0.000 0.863 565 N CB -0.194 38.203 38.487 -0.151 0.000 0.983 565 N HN 0.335 nan 8.380 nan 0.000 0.429 566 R N 1.297 121.664 120.500 -0.223 0.000 2.115 566 R HA -0.010 4.324 4.340 -0.011 0.000 0.226 566 R C 1.312 177.559 176.300 -0.087 0.000 1.100 566 R CA 0.889 56.877 56.100 -0.187 0.000 0.980 566 R CB 0.117 30.296 30.300 -0.202 0.000 0.875 566 R HN 0.353 nan 8.270 nan 0.000 0.445 567 E N -0.244 119.920 120.200 -0.061 0.000 2.265 567 E HA -0.136 4.208 4.350 -0.011 0.000 0.196 567 E C 1.222 177.810 176.600 -0.019 0.000 0.996 567 E CA 0.896 57.278 56.400 -0.029 0.000 0.832 567 E CB 0.057 29.746 29.700 -0.017 0.000 0.756 567 E HN 0.331 nan 8.360 nan 0.000 0.491 568 A N 1.107 123.912 122.820 -0.025 0.000 2.302 568 A HA 0.130 4.443 4.320 -0.011 0.000 0.219 568 A C 0.709 178.295 177.584 0.005 0.000 1.243 568 A CA -0.032 52.001 52.037 -0.006 0.000 0.856 568 A CB -0.154 18.844 19.000 -0.003 0.000 0.893 568 A HN 0.062 nan 8.150 nan 0.000 0.491 569 I N 1.966 122.532 120.570 -0.007 0.000 2.359 569 I HA 0.237 4.400 4.170 -0.011 0.000 0.284 569 I C -0.727 175.401 176.117 0.017 0.000 1.018 569 I CA -0.748 60.554 61.300 0.003 0.000 1.173 569 I CB 1.082 39.059 38.000 -0.038 0.000 1.326 569 I HN 0.376 nan 8.210 nan 0.000 0.462 570 N N 3.367 122.092 118.700 0.040 0.000 2.619 570 N HA 0.295 5.028 4.740 -0.011 0.000 0.294 570 N C 0.228 175.780 175.510 0.070 0.000 1.279 570 N CA -0.783 52.296 53.050 0.047 0.000 0.867 570 N CB 0.629 39.141 38.487 0.041 0.000 1.329 570 N HN 0.207 nan 8.380 nan 0.000 0.557 571 D N -0.832 119.612 120.400 0.074 0.000 2.221 571 D HA -0.148 4.485 4.640 -0.011 0.000 0.204 571 D C 0.635 176.996 176.300 0.103 0.000 0.982 571 D CA 1.193 55.252 54.000 0.098 0.000 0.857 571 D CB -0.161 40.687 40.800 0.080 0.000 0.934 571 D HN 0.684 nan 8.370 nan 0.000 0.475 572 D N -0.443 120.006 120.400 0.083 0.000 2.149 572 D HA -0.084 4.549 4.640 -0.011 0.000 0.201 572 D C 2.017 178.379 176.300 0.103 0.000 0.972 572 D CA 0.372 54.420 54.000 0.080 0.000 0.835 572 D CB 0.283 41.118 40.800 0.058 0.000 0.966 572 D HN -0.058 nan 8.370 nan 0.000 0.476 573 V N 0.422 120.409 119.914 0.121 0.000 2.323 573 V HA -0.163 3.950 4.120 -0.011 0.000 0.244 573 V C 2.480 178.745 176.094 0.284 0.000 1.041 573 V CA 1.045 63.456 62.300 0.184 0.000 1.025 573 V CB -0.343 31.584 31.823 0.174 0.000 0.656 573 V HN 0.273 nan 8.190 nan 0.000 0.451 574 I N 0.676 121.369 120.570 0.205 0.000 2.118 574 I HA -0.328 3.835 4.170 -0.011 0.000 0.241 574 I C 2.724 178.986 176.117 0.241 0.000 1.070 574 I CA 1.738 63.156 61.300 0.197 0.000 1.327 574 I CB -0.659 37.425 38.000 0.140 0.000 1.034 574 I HN 0.311 nan 8.210 nan 0.000 0.405 575 A N 0.618 123.553 122.820 0.193 0.000 1.927 575 A HA -0.303 4.010 4.320 -0.011 0.000 0.220 575 A C 2.293 179.964 177.584 0.146 0.000 1.185 575 A CA 2.126 54.262 52.037 0.165 0.000 0.639 575 A CB -0.605 18.468 19.000 0.121 0.000 0.820 575 A HN 0.383 nan 8.150 nan 0.000 0.451 576 K N -1.767 118.703 120.400 0.116 0.000 2.097 576 K HA -0.101 4.213 4.320 -0.011 0.000 0.206 576 K C 1.567 178.151 176.600 -0.026 0.000 1.049 576 K CA 1.649 57.938 56.287 0.002 0.000 0.933 576 K CB -0.286 32.153 32.500 -0.101 0.000 0.717 576 K HN 0.553 nan 8.250 nan 0.000 0.442 577 F N -0.115 119.880 119.950 0.074 0.000 2.270 577 F HA -0.113 4.406 4.527 -0.012 0.000 0.295 577 F C 2.740 178.613 175.800 0.120 0.000 1.087 577 F CA 1.206 59.249 58.000 0.071 0.000 1.365 577 F CB -0.350 38.652 39.000 0.002 0.000 1.056 577 F HN 0.032 nan 8.300 nan 0.000 0.506 578 T N -1.051 113.680 114.554 0.295 0.000 3.088 578 T HA -0.059 4.284 4.350 -0.011 0.000 0.259 578 T C 0.769 175.713 174.700 0.407 0.000 1.122 578 T CA -0.031 62.234 62.100 0.275 0.000 1.095 578 T CB -0.775 68.225 68.868 0.221 0.000 0.930 578 T HN 0.024 nan 8.240 nan 0.000 0.508 579 N N 2.122 120.997 118.700 0.291 0.000 2.414 579 N HA 0.004 4.737 4.740 -0.011 0.000 0.268 579 N C 0.937 176.542 175.510 0.158 0.000 1.286 579 N CA 0.245 53.410 53.050 0.191 0.000 0.896 579 N CB 0.767 39.303 38.487 0.081 0.000 1.093 579 N HN 0.381 nan 8.380 nan 0.000 0.480 580 K N 1.839 122.298 120.400 0.099 0.000 2.283 580 K HA -0.056 4.257 4.320 -0.011 0.000 0.202 580 K C -0.132 176.298 176.600 -0.283 0.000 1.048 580 K CA 0.523 56.725 56.287 -0.142 0.000 0.948 580 K CB -0.041 32.527 32.500 0.113 0.000 0.742 580 K HN 0.668 nan 8.250 nan 0.000 0.458 581 S N 0.963 116.551 115.700 -0.186 0.000 2.508 581 S HA 0.426 4.889 4.470 -0.011 0.000 0.284 581 S C -0.498 174.007 174.600 -0.159 0.000 1.192 581 S CA -1.005 57.079 58.200 -0.193 0.000 1.070 581 S CB 1.540 64.624 63.200 -0.194 0.000 1.004 581 S HN 0.120 nan 8.310 nan 0.000 0.493 582 R N 1.184 121.591 120.500 -0.156 0.000 2.545 582 R HA 0.361 4.695 4.340 -0.011 0.000 0.289 582 R C -0.286 175.947 176.300 -0.111 0.000 1.327 582 R CA -0.230 55.785 56.100 -0.142 0.000 1.040 582 R CB 0.517 30.703 30.300 -0.189 0.000 1.176 582 R HN 0.942 nan 8.270 nan 0.000 0.518 583 E N 3.103 123.252 120.200 -0.084 0.000 2.311 583 E HA 0.016 4.359 4.350 -0.011 0.000 0.247 583 E C -0.288 176.276 176.600 -0.060 0.000 1.215 583 E CA 0.504 56.866 56.400 -0.063 0.000 0.957 583 E CB 0.124 29.794 29.700 -0.050 0.000 1.020 583 E HN 0.489 nan 8.360 nan 0.000 0.461 584 Q N 0.196 119.960 119.800 -0.061 0.000 2.495 584 Q HA 0.622 4.955 4.340 -0.011 0.000 0.287 584 Q C -0.594 175.388 176.000 -0.030 0.000 1.078 584 Q CA -0.914 54.857 55.803 -0.053 0.000 0.793 584 Q CB 2.285 30.974 28.738 -0.081 0.000 1.459 584 Q HN 0.604 nan 8.270 nan 0.000 0.422 585 L N 2.938 124.152 121.223 -0.014 0.000 2.426 585 L HA 0.309 4.643 4.340 -0.011 0.000 0.255 585 L C 0.219 177.102 176.870 0.021 0.000 1.080 585 L CA 0.055 54.896 54.840 0.002 0.000 0.960 585 L CB 0.325 42.386 42.059 0.003 0.000 1.326 585 L HN 0.535 nan 8.230 nan 0.000 0.441 586 L N 1.576 122.820 121.223 0.035 0.000 2.590 586 L HA 0.205 4.538 4.340 -0.011 0.000 0.227 586 L C 1.193 178.102 176.870 0.065 0.000 1.099 586 L CA 0.413 55.298 54.840 0.075 0.000 0.872 586 L CB 0.220 42.367 42.059 0.147 0.000 1.088 586 L HN 0.552 nan 8.230 nan 0.000 0.479 587 K N 0.000 120.425 120.400 0.042 0.000 2.780 587 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 587 K CA 0.000 56.307 56.287 0.034 0.000 0.838 587 K CB 0.000 32.519 32.500 0.032 0.000 1.064 587 K HN 0.000 nan 8.250 nan 0.000 0.543