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 3qij_1_A DATA FIRST_RESID 209 DATA SEQUENCE QGHCKVSLLD DTVYECVVEK HAKGQDLLKR VCEHLNLLEE DYFGLAIWDN DATA SEQUENCE ATSKTWLDSA KEIKKQVXXX PWNFTFNVKF YPPDPAQLTE DITRYYLCLQ DATA SEQUENCE LRQDIVAGRL PCSFATLALL GSYTIQSELG DYDPELHGVD YVSDFKLAPN DATA SEQUENCE QTKELEEKVM ELHKSYRSMT PAQADLEFLE NAKKLSMYGV DLHKAKDLEG DATA SEQUENCE VDIILGVCSS GLLVYKDKLR INRFPWPKVL KISYKRSSFF IKIRXXXXXX DATA SEQUENCE XESTIGFKLP SYRAAKKLWK VCVEHHTFFR 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 209 Q HA 0.000 nan 4.340 nan 0.000 0.214 209 Q C 0.000 175.380 176.000 -1.033 0.000 1.003 209 Q CA 0.000 55.225 55.803 -0.964 0.000 1.022 209 Q CB 0.000 28.449 28.738 -0.481 0.000 1.108 210 G N -0.935 106.828 108.800 -1.730 0.000 2.232 210 G HA2 0.265 4.224 3.960 -0.000 0.000 0.226 210 G HA3 0.265 4.224 3.960 -0.000 0.000 0.226 210 G C 0.524 175.243 174.900 -0.301 0.000 0.996 210 G CA 1.017 45.650 45.100 -0.778 0.000 0.626 210 G HN 2.566 nan 8.290 nan 0.000 0.509 211 H N -0.319 118.552 119.070 -0.331 0.000 2.723 211 H HA 0.622 5.178 4.556 -0.000 0.000 0.294 211 H C 0.519 175.880 175.328 0.056 0.000 1.079 211 H CA 0.266 56.245 56.048 -0.115 0.000 1.411 211 H CB 0.476 30.157 29.762 -0.135 0.000 1.439 211 H HN 0.707 nan 8.280 nan 0.000 0.474 212 C N 3.056 122.448 119.300 0.154 0.000 2.376 212 C HA 0.661 5.121 4.460 -0.000 0.000 0.335 212 C C 0.568 175.666 174.990 0.181 0.000 1.229 212 C CA -0.834 58.391 59.018 0.345 0.000 1.867 212 C CB 0.583 28.577 27.740 0.425 0.000 2.319 212 C HN 1.000 nan 8.230 nan 0.000 0.515 213 K N 2.162 122.711 120.400 0.249 0.000 2.604 213 K HA 0.611 4.931 4.320 -0.000 0.000 0.247 213 K C -1.636 175.110 176.600 0.243 0.000 0.956 213 K CA -0.191 56.180 56.287 0.139 0.000 0.896 213 K CB 0.945 33.488 32.500 0.072 0.000 1.131 213 K HN 0.541 nan 8.250 nan 0.000 0.440 214 V N 3.347 123.408 119.914 0.245 0.000 2.357 214 V HA 0.272 4.391 4.120 -0.000 0.000 0.284 214 V C -0.361 175.858 176.094 0.207 0.000 1.018 214 V CA -0.832 61.651 62.300 0.306 0.000 0.841 214 V CB 1.513 33.541 31.823 0.342 0.000 0.991 214 V HN 0.773 nan 8.190 nan 0.000 0.437 215 S N 6.753 122.564 115.700 0.186 0.000 2.430 215 S HA 0.476 4.946 4.470 -0.000 0.000 0.282 215 S C 0.119 174.806 174.600 0.146 0.000 1.186 215 S CA -0.389 57.885 58.200 0.124 0.000 1.060 215 S CB 0.088 63.332 63.200 0.074 0.000 0.966 215 S HN 0.481 nan 8.310 nan 0.000 0.501 216 L N 3.041 124.321 121.223 0.094 0.000 2.479 216 L HA 0.294 4.634 4.340 -0.000 0.000 0.248 216 L C 1.604 178.518 176.870 0.074 0.000 1.205 216 L CA -0.569 54.304 54.840 0.056 0.000 0.817 216 L CB 0.174 42.192 42.059 -0.067 0.000 1.162 216 L HN 0.597 nan 8.230 nan 0.000 0.486 217 L N 0.309 121.564 121.223 0.054 0.000 2.291 217 L HA -0.136 4.204 4.340 -0.000 0.000 0.214 217 L C 1.355 178.241 176.870 0.027 0.000 1.120 217 L CA 0.607 55.473 54.840 0.044 0.000 0.799 217 L CB -0.363 41.703 42.059 0.013 0.000 0.925 217 L HN 0.766 nan 8.230 nan 0.000 0.446 218 D N -2.286 118.136 120.400 0.036 0.000 2.325 218 D HA -0.092 4.548 4.640 -0.000 0.000 0.234 218 D C 0.351 176.693 176.300 0.069 0.000 1.122 218 D CA 0.091 54.141 54.000 0.083 0.000 0.850 218 D CB -0.151 40.739 40.800 0.150 0.000 0.921 218 D HN 0.128 nan 8.370 nan 0.000 0.513 219 D N -0.804 119.625 120.400 0.048 0.000 2.837 219 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 219 D C 0.040 176.362 176.300 0.038 0.000 1.033 219 D CA 1.568 55.588 54.000 0.034 0.000 1.021 219 D CB -2.053 38.760 40.800 0.022 0.000 1.101 219 D HN 0.579 nan 8.370 nan 0.000 0.431 220 T N -1.292 113.294 114.554 0.052 0.000 2.926 220 T HA 0.408 4.758 4.350 -0.000 0.000 0.307 220 T C 0.499 175.237 174.700 0.063 0.000 1.059 220 T CA -0.617 61.519 62.100 0.060 0.000 1.122 220 T CB 2.051 70.968 68.868 0.081 0.000 0.972 220 T HN -0.028 nan 8.240 nan 0.000 0.545 221 V N 3.947 123.897 119.914 0.060 0.000 2.427 221 V HA 0.371 4.491 4.120 -0.000 0.000 0.286 221 V C -0.638 175.502 176.094 0.078 0.000 1.034 221 V CA -0.977 61.361 62.300 0.064 0.000 0.893 221 V CB 0.794 32.637 31.823 0.034 0.000 0.982 221 V HN 0.909 nan 8.190 nan 0.000 0.452 222 Y N 4.256 124.514 120.300 -0.069 0.000 2.341 222 Y HA 0.596 5.145 4.550 -0.000 0.000 0.337 222 Y C 0.012 175.857 175.900 -0.090 0.000 1.014 222 Y CA -0.613 57.386 58.100 -0.169 0.000 1.111 222 Y CB 1.370 39.634 38.460 -0.327 0.000 1.194 222 Y HN 0.695 nan 8.280 nan 0.000 0.462 223 E N 5.766 125.531 120.200 -0.725 0.000 2.222 223 E HA 0.586 4.936 4.350 -0.000 0.000 0.267 223 E C -1.287 174.844 176.600 -0.780 0.000 0.884 223 E CA -0.904 55.169 56.400 -0.545 0.000 0.764 223 E CB 1.536 31.078 29.700 -0.264 0.000 1.169 223 E HN 0.821 nan 8.360 nan 0.000 0.413 224 C N -0.676 118.332 119.300 -0.486 0.000 3.323 224 C HA 0.788 5.248 4.460 -0.000 0.000 0.324 224 C C -0.762 174.166 174.990 -0.104 0.000 1.428 224 C CA -0.809 58.031 59.018 -0.295 0.000 1.368 224 C CB 0.474 28.082 27.740 -0.220 0.000 1.731 224 C HN 0.481 nan 8.230 nan 0.000 0.455 225 V N 2.150 122.030 119.914 -0.056 0.000 2.448 225 V HA 0.705 4.825 4.120 -0.000 0.000 0.295 225 V C 0.388 176.496 176.094 0.022 0.000 1.025 225 V CA -0.192 62.093 62.300 -0.025 0.000 0.859 225 V CB 0.963 32.758 31.823 -0.047 0.000 0.988 225 V HN 1.159 nan 8.190 nan 0.000 0.431 226 V N 1.146 121.100 119.914 0.067 0.000 3.093 226 V HA 0.681 4.801 4.120 -0.000 0.000 0.320 226 V C 0.138 176.280 176.094 0.081 0.000 1.093 226 V CA -0.892 61.468 62.300 0.100 0.000 1.016 226 V CB 1.738 33.663 31.823 0.170 0.000 1.096 226 V HN 0.741 nan 8.190 nan 0.000 0.452 227 E N 0.995 121.246 120.200 0.086 0.000 2.415 227 E HA 0.138 4.488 4.350 -0.000 0.000 0.262 227 E C 1.476 178.150 176.600 0.123 0.000 1.038 227 E CA 0.676 57.121 56.400 0.075 0.000 0.921 227 E CB 1.005 30.747 29.700 0.070 0.000 0.950 227 E HN 0.887 nan 8.360 nan 0.000 0.438 228 K N 1.338 121.787 120.400 0.082 0.000 2.160 228 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 228 K C 1.935 178.673 176.600 0.230 0.000 1.047 228 K CA 2.420 58.784 56.287 0.128 0.000 0.930 228 K CB -1.517 31.018 32.500 0.058 0.000 0.720 228 K HN 0.746 nan 8.250 nan 0.000 0.450 229 H N -0.882 118.281 119.070 0.156 0.000 2.526 229 H HA 0.754 5.310 4.556 -0.000 0.000 0.274 229 H C 1.329 176.736 175.328 0.132 0.000 0.999 229 H CA 0.313 56.443 56.048 0.136 0.000 1.157 229 H CB -0.806 29.010 29.762 0.090 0.000 1.407 229 H HN 0.852 nan 8.280 nan 0.000 0.568 230 A N 0.947 123.867 122.820 0.166 0.000 2.520 230 A HA 0.394 4.714 4.320 -0.000 0.000 0.235 230 A C 0.477 178.118 177.584 0.095 0.000 1.065 230 A CA -0.026 52.090 52.037 0.132 0.000 0.764 230 A CB 0.065 19.164 19.000 0.166 0.000 1.002 230 A HN 0.705 nan 8.150 nan 0.000 0.502 231 K N 1.040 121.476 120.400 0.060 0.000 2.090 231 K HA 0.431 4.750 4.320 -0.000 0.000 0.249 231 K C 1.620 178.226 176.600 0.009 0.000 0.995 231 K CA 0.204 56.510 56.287 0.032 0.000 0.914 231 K CB 0.784 33.302 32.500 0.030 0.000 1.057 231 K HN 0.718 nan 8.250 nan 0.000 0.462 232 G N 0.438 109.229 108.800 -0.015 0.000 2.469 232 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 232 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 232 G C 1.384 176.261 174.900 -0.040 0.000 1.136 232 G CA 0.941 46.011 45.100 -0.051 0.000 0.759 232 G HN 0.592 nan 8.290 nan 0.000 0.562 233 Q N 0.738 120.531 119.800 -0.011 0.000 2.135 233 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 233 Q C 2.046 178.049 176.000 0.005 0.000 0.981 233 Q CA 1.893 57.695 55.803 -0.001 0.000 0.856 233 Q CB -0.251 28.492 28.738 0.008 0.000 0.902 233 Q HN 0.478 nan 8.270 nan 0.000 0.425 234 D N -0.504 119.903 120.400 0.013 0.000 2.117 234 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 234 D C 1.756 178.072 176.300 0.026 0.000 0.987 234 D CA 0.962 54.979 54.000 0.028 0.000 0.829 234 D CB -0.113 40.715 40.800 0.047 0.000 0.961 234 D HN 0.272 nan 8.370 nan 0.000 0.460 235 L N 0.641 121.862 121.223 -0.004 0.000 2.095 235 L HA -0.011 4.329 4.340 -0.000 0.000 0.204 235 L C 2.101 178.959 176.870 -0.020 0.000 1.080 235 L CA 1.017 55.844 54.840 -0.022 0.000 0.759 235 L CB -0.653 41.313 42.059 -0.155 0.000 0.914 235 L HN -0.079 nan 8.230 nan 0.000 0.439 236 L N 0.611 121.814 121.223 -0.034 0.000 2.012 236 L HA -0.178 4.161 4.340 -0.000 0.000 0.210 236 L C 2.811 179.688 176.870 0.012 0.000 1.073 236 L CA 2.799 57.639 54.840 0.001 0.000 0.748 236 L CB -1.188 40.876 42.059 0.007 0.000 0.891 236 L HN 0.332 nan 8.230 nan 0.000 0.431 237 K N -0.500 119.908 120.400 0.013 0.000 2.034 237 K HA -0.227 4.093 4.320 -0.000 0.000 0.214 237 K C 2.150 178.757 176.600 0.011 0.000 1.051 237 K CA 2.083 58.380 56.287 0.016 0.000 0.931 237 K CB -1.075 31.438 32.500 0.022 0.000 0.715 237 K HN 0.380 nan 8.250 nan 0.000 0.446 238 R N 0.096 120.614 120.500 0.030 0.000 2.096 238 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 238 R C 2.418 178.674 176.300 -0.072 0.000 1.127 238 R CA 1.469 57.600 56.100 0.052 0.000 0.968 238 R CB -1.029 29.368 30.300 0.163 0.000 0.861 238 R HN 0.404 nan 8.270 nan 0.000 0.440 239 V N 0.135 119.977 119.914 -0.120 0.000 2.379 239 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 239 V C 2.590 178.513 176.094 -0.285 0.000 1.044 239 V CA 1.414 63.519 62.300 -0.325 0.000 1.036 239 V CB -0.582 31.131 31.823 -0.183 0.000 0.664 239 V HN 0.279 nan 8.190 nan 0.000 0.453 240 C N -0.390 118.834 119.300 -0.127 0.000 2.446 240 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 240 C C 2.760 177.696 174.990 -0.090 0.000 1.275 240 C CA 0.539 59.506 59.018 -0.086 0.000 1.727 240 C CB -0.873 26.869 27.740 0.003 0.000 2.010 240 C HN 0.564 nan 8.230 nan 0.000 0.486 241 E N -0.032 120.129 120.200 -0.065 0.000 2.038 241 E HA -0.230 4.119 4.350 -0.000 0.000 0.195 241 E C 2.014 178.570 176.600 -0.072 0.000 1.000 241 E CA 1.226 57.600 56.400 -0.044 0.000 0.803 241 E CB -0.689 29.008 29.700 -0.005 0.000 0.750 241 E HN 0.761 nan 8.360 nan 0.000 0.448 242 H N 0.597 119.526 119.070 -0.236 0.000 2.352 242 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 242 H C 2.108 177.285 175.328 -0.251 0.000 1.097 242 H CA 1.235 57.106 56.048 -0.294 0.000 1.311 242 H CB 0.030 29.395 29.762 -0.661 0.000 1.377 242 H HN 0.097 nan 8.280 nan 0.000 0.504 243 L N 0.411 121.436 121.223 -0.331 0.000 2.492 243 L HA -0.052 4.288 4.340 -0.000 0.000 0.223 243 L C 0.205 176.971 176.870 -0.173 0.000 1.132 243 L CA 0.184 54.839 54.840 -0.309 0.000 0.850 243 L CB -0.093 41.752 42.059 -0.356 0.000 0.966 243 L HN 0.294 nan 8.230 nan 0.000 0.454 244 N N 1.030 119.646 118.700 -0.141 0.000 2.714 244 N HA -0.197 4.543 4.740 -0.000 0.000 0.253 244 N C -0.437 175.053 175.510 -0.033 0.000 1.024 244 N CA 0.424 53.430 53.050 -0.074 0.000 0.726 244 N CB -1.215 37.230 38.487 -0.070 0.000 0.908 244 N HN 0.093 nan 8.380 nan 0.000 0.542 245 L N 0.550 121.756 121.223 -0.029 0.000 2.315 245 L HA 0.369 4.709 4.340 -0.000 0.000 0.283 245 L C 1.653 178.562 176.870 0.066 0.000 1.089 245 L CA 0.317 55.164 54.840 0.013 0.000 0.833 245 L CB 0.895 42.942 42.059 -0.021 0.000 1.170 245 L HN 0.261 nan 8.230 nan 0.000 0.442 246 L N 3.691 124.970 121.223 0.094 0.000 2.095 246 L HA 0.198 4.538 4.340 -0.000 0.000 0.204 246 L C 1.252 178.218 176.870 0.160 0.000 1.080 246 L CA 1.325 56.227 54.840 0.102 0.000 0.759 246 L CB -0.909 41.199 42.059 0.081 0.000 0.914 246 L HN 0.766 nan 8.230 nan 0.000 0.439 247 E N 0.350 120.705 120.200 0.259 0.000 3.312 247 E HA 0.129 4.479 4.350 -0.000 0.000 0.215 247 E C 0.634 177.560 176.600 0.542 0.000 1.160 247 E CA 0.172 56.799 56.400 0.378 0.000 1.267 247 E CB 0.202 30.154 29.700 0.420 0.000 1.361 247 E HN 0.853 nan 8.360 nan 0.000 0.433 248 E N 0.433 120.858 120.200 0.376 0.000 2.347 248 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 248 E C 0.344 177.189 176.600 0.408 0.000 1.008 248 E CA 0.634 57.289 56.400 0.425 0.000 0.852 248 E CB 0.146 29.981 29.700 0.225 0.000 0.783 248 E HN 0.190 nan 8.360 nan 0.000 0.505 249 D N 0.733 121.282 120.400 0.247 0.000 2.310 249 D HA -0.126 4.514 4.640 -0.000 0.000 0.212 249 D C 1.065 177.346 176.300 -0.032 0.000 0.965 249 D CA 0.768 54.822 54.000 0.090 0.000 0.879 249 D CB -0.325 40.486 40.800 0.017 0.000 0.921 249 D HN 0.382 nan 8.370 nan 0.000 0.510 250 Y N -0.748 119.553 120.300 0.001 0.000 2.616 250 Y HA 0.049 4.599 4.550 -0.000 0.000 0.296 250 Y C 0.548 175.983 175.900 -0.775 0.000 1.154 250 Y CA 0.232 58.079 58.100 -0.422 0.000 1.325 250 Y CB -0.140 37.955 38.460 -0.608 0.000 1.007 250 Y HN -0.172 nan 8.280 nan 0.000 0.542 251 F N -1.002 118.849 119.950 -0.165 0.000 2.556 251 F HA 0.718 5.244 4.527 -0.000 0.000 0.327 251 F C 0.699 176.221 175.800 -0.464 0.000 1.059 251 F CA -1.012 56.743 58.000 -0.408 0.000 0.953 251 F CB 1.669 40.395 39.000 -0.456 0.000 1.227 251 F HN -0.225 nan 8.300 nan 0.000 0.478 252 G N 0.472 109.066 108.800 -0.344 0.000 2.682 252 G HA2 0.654 4.614 3.960 -0.000 0.000 0.290 252 G HA3 0.654 4.614 3.960 -0.000 0.000 0.290 252 G C -2.197 172.780 174.900 0.128 0.000 1.425 252 G CA -0.896 44.073 45.100 -0.218 0.000 0.807 252 G HN 0.538 nan 8.290 nan 0.000 0.482 253 L N 0.691 122.059 121.223 0.243 0.000 2.295 253 L HA 0.718 5.057 4.340 -0.000 0.000 0.285 253 L C 0.501 177.599 176.870 0.380 0.000 1.035 253 L CA -0.747 54.269 54.840 0.292 0.000 0.806 253 L CB 1.756 43.874 42.059 0.098 0.000 1.214 253 L HN 0.700 nan 8.230 nan 0.000 0.426 254 A N 4.786 127.764 122.820 0.263 0.000 2.356 254 A HA 0.856 5.176 4.320 -0.000 0.000 0.323 254 A C -0.769 176.840 177.584 0.042 0.000 1.119 254 A CA -0.534 51.458 52.037 -0.076 0.000 0.790 254 A CB 1.137 19.774 19.000 -0.606 0.000 1.273 254 A HN 0.646 nan 8.150 nan 0.000 0.452 255 I N 0.610 121.077 120.570 -0.172 0.000 2.406 255 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 255 I C -1.372 174.546 176.117 -0.332 0.000 0.999 255 I CA -0.156 61.072 61.300 -0.121 0.000 1.124 255 I CB 1.651 39.596 38.000 -0.092 0.000 1.289 255 I HN 0.712 nan 8.210 nan 0.000 0.441 256 W N 4.107 125.323 121.300 -0.140 0.000 2.283 256 W HA 0.373 5.033 4.660 -0.000 0.000 0.317 256 W C 1.177 177.624 176.519 -0.120 0.000 1.042 256 W CA -0.251 57.012 57.345 -0.136 0.000 1.348 256 W CB 0.813 30.202 29.460 -0.119 0.000 1.216 256 W HN 0.742 nan 8.180 nan 0.000 0.404 257 D N 1.997 122.392 120.400 -0.008 0.000 2.117 257 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 257 D C 0.634 176.950 176.300 0.026 0.000 0.987 257 D CA 2.138 56.125 54.000 -0.021 0.000 0.829 257 D CB -0.099 40.657 40.800 -0.073 0.000 0.961 257 D HN 0.520 nan 8.370 nan 0.000 0.460 258 N N -3.835 114.908 118.700 0.071 0.000 3.278 258 N HA 0.543 5.283 4.740 -0.000 0.000 0.307 258 N C 0.893 176.492 175.510 0.148 0.000 1.551 258 N CA 0.139 53.234 53.050 0.075 0.000 0.794 258 N CB 1.151 39.654 38.487 0.028 0.000 1.770 258 N HN 0.144 nan 8.380 nan 0.000 0.612 259 A N -1.129 121.730 122.820 0.065 0.000 2.070 259 A HA -0.025 4.294 4.320 -0.000 0.000 0.220 259 A C 1.213 178.844 177.584 0.078 0.000 1.159 259 A CA 2.098 54.139 52.037 0.006 0.000 0.656 259 A CB -1.201 17.768 19.000 -0.052 0.000 0.800 259 A HN 0.884 nan 8.150 nan 0.000 0.453 260 T N -4.396 110.249 114.554 0.152 0.000 3.288 260 T HA 0.454 4.804 4.350 -0.000 0.000 0.293 260 T C 0.016 174.804 174.700 0.147 0.000 1.008 260 T CA 0.397 62.600 62.100 0.172 0.000 0.929 260 T CB -0.050 68.846 68.868 0.046 0.000 1.152 260 T HN 0.275 nan 8.240 nan 0.000 0.517 261 S N 1.613 117.407 115.700 0.157 0.000 2.736 261 S HA 0.583 5.053 4.470 -0.000 0.000 0.285 261 S C -0.894 173.512 174.600 -0.325 0.000 1.163 261 S CA -0.802 57.331 58.200 -0.111 0.000 1.025 261 S CB 0.913 64.058 63.200 -0.092 0.000 1.030 261 S HN 0.707 nan 8.310 nan 0.000 0.486 262 K N 2.034 121.990 120.400 -0.740 0.000 2.281 262 K HA 0.816 5.136 4.320 -0.000 0.000 0.242 262 K C -1.137 175.022 176.600 -0.736 0.000 0.971 262 K CA -0.692 54.925 56.287 -1.117 0.000 0.834 262 K CB 1.858 33.130 32.500 -2.047 0.000 1.181 262 K HN 0.382 nan 8.250 nan 0.000 0.435 263 T N 1.412 115.585 114.554 -0.635 0.000 2.886 263 T HA 0.290 4.640 4.350 -0.000 0.000 0.292 263 T C -1.086 173.378 174.700 -0.394 0.000 1.012 263 T CA -0.587 61.263 62.100 -0.416 0.000 0.982 263 T CB 0.400 69.131 68.868 -0.229 0.000 1.018 263 T HN 0.528 nan 8.240 nan 0.000 0.451 264 W N 2.134 123.333 121.300 -0.168 0.000 2.137 264 W HA 0.411 5.070 4.660 -0.000 0.000 0.344 264 W C 0.439 176.908 176.519 -0.083 0.000 1.286 264 W CA -0.777 56.487 57.345 -0.135 0.000 1.240 264 W CB 0.356 29.731 29.460 -0.141 0.000 1.141 264 W HN 0.382 nan 8.180 nan 0.000 0.579 265 L N 3.636 125.003 121.223 0.239 0.000 2.360 265 L HA 0.126 4.466 4.340 -0.000 0.000 0.276 265 L C -0.090 176.832 176.870 0.087 0.000 1.121 265 L CA 0.113 55.030 54.840 0.128 0.000 0.845 265 L CB 0.086 42.191 42.059 0.076 0.000 1.143 265 L HN 0.259 nan 8.230 nan 0.000 0.452 266 D N 2.700 123.134 120.400 0.056 0.000 2.316 266 D HA 0.117 4.756 4.640 -0.000 0.000 0.245 266 D C 0.752 177.062 176.300 0.017 0.000 1.171 266 D CA 0.202 54.225 54.000 0.039 0.000 0.856 266 D CB 1.483 42.314 40.800 0.052 0.000 1.090 266 D HN 0.679 nan 8.370 nan 0.000 0.476 267 S N 2.521 118.223 115.700 0.005 0.000 2.419 267 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 267 S C 1.556 176.161 174.600 0.009 0.000 1.016 267 S CA 1.126 59.325 58.200 -0.003 0.000 0.974 267 S CB 0.134 63.329 63.200 -0.009 0.000 0.786 267 S HN 0.658 nan 8.310 nan 0.000 0.492 268 A N 0.277 123.109 122.820 0.020 0.000 2.308 268 A HA 0.284 4.604 4.320 -0.000 0.000 0.217 268 A C 0.781 178.387 177.584 0.037 0.000 1.216 268 A CA -0.083 51.971 52.037 0.029 0.000 0.864 268 A CB 0.153 19.173 19.000 0.035 0.000 0.902 268 A HN 0.354 nan 8.150 nan 0.000 0.499 269 K N 0.808 121.230 120.400 0.036 0.000 2.166 269 K HA 0.370 4.689 4.320 -0.000 0.000 0.245 269 K C -0.687 175.929 176.600 0.026 0.000 0.967 269 K CA -0.580 55.731 56.287 0.040 0.000 0.863 269 K CB 0.939 33.469 32.500 0.050 0.000 1.107 269 K HN 0.261 nan 8.250 nan 0.000 0.436 270 E N 2.415 122.633 120.200 0.030 0.000 2.392 270 E HA -0.022 4.328 4.350 -0.000 0.000 0.264 270 E C 0.977 177.563 176.600 -0.023 0.000 1.024 270 E CA 0.033 56.448 56.400 0.026 0.000 0.903 270 E CB 0.716 30.446 29.700 0.051 0.000 0.963 270 E HN 0.519 nan 8.360 nan 0.000 0.432 271 I N 2.953 123.484 120.570 -0.064 0.000 2.226 271 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 271 I C 2.822 178.690 176.117 -0.415 0.000 1.100 271 I CA 1.775 62.933 61.300 -0.237 0.000 1.374 271 I CB -0.530 37.274 38.000 -0.327 0.000 1.057 271 I HN 0.575 nan 8.210 nan 0.000 0.413 272 K N 1.361 121.613 120.400 -0.246 0.000 2.113 272 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 272 K C 2.342 178.912 176.600 -0.051 0.000 1.047 272 K CA 2.264 58.516 56.287 -0.058 0.000 0.928 272 K CB -1.525 31.123 32.500 0.247 0.000 0.716 272 K HN 0.519 nan 8.250 nan 0.000 0.446 273 K N 1.049 121.430 120.400 -0.031 0.000 2.288 273 K HA -0.061 4.258 4.320 -0.000 0.000 0.201 273 K C 2.185 178.766 176.600 -0.032 0.000 1.048 273 K CA 1.428 57.713 56.287 -0.003 0.000 0.956 273 K CB -0.307 32.208 32.500 0.025 0.000 0.746 273 K HN 0.809 nan 8.250 nan 0.000 0.461 274 Q N -0.222 119.527 119.800 -0.085 0.000 2.376 274 Q HA 0.127 4.467 4.340 -0.000 0.000 0.206 274 Q C 1.045 176.974 176.000 -0.119 0.000 0.921 274 Q CA 0.655 56.412 55.803 -0.077 0.000 0.911 274 Q CB 0.273 28.979 28.738 -0.054 0.000 1.032 274 Q HN 0.561 nan 8.270 nan 0.000 0.510 280 W N 1.474 122.691 121.300 -0.139 0.000 1.738 280 W HA 0.362 5.022 4.660 -0.000 0.000 0.399 280 W C -0.152 176.134 176.519 -0.388 0.000 0.744 280 W CA -0.302 56.896 57.345 -0.244 0.000 1.695 280 W CB -0.477 28.985 29.460 0.003 0.000 1.820 280 W HN 0.124 nan 8.180 nan 0.000 0.262 281 N N 1.617 120.079 118.700 -0.396 0.000 2.362 281 N HA 0.570 5.309 4.740 -0.000 0.000 0.298 281 N C -1.007 174.155 175.510 -0.579 0.000 1.048 281 N CA -0.480 52.388 53.050 -0.303 0.000 0.858 281 N CB 1.470 39.894 38.487 -0.104 0.000 1.218 281 N HN -0.131 nan 8.380 nan 0.000 0.488 282 F N -0.908 119.133 119.950 0.152 0.000 2.629 282 F HA 0.545 5.072 4.527 -0.000 0.000 0.316 282 F C 0.611 176.537 175.800 0.210 0.000 1.081 282 F CA -0.882 57.225 58.000 0.180 0.000 0.954 282 F CB 1.703 40.800 39.000 0.162 0.000 1.337 282 F HN 0.230 nan 8.300 nan 0.000 0.474 283 T N -1.436 113.401 114.554 0.471 0.000 2.885 283 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 283 T C -1.272 173.670 174.700 0.403 0.000 1.019 283 T CA -0.583 61.750 62.100 0.388 0.000 1.010 283 T CB 1.734 70.845 68.868 0.405 0.000 1.022 283 T HN 0.450 nan 8.240 nan 0.000 0.466 284 F N 2.405 122.460 119.950 0.175 0.000 2.404 284 F HA 0.651 5.178 4.527 -0.000 0.000 0.354 284 F C -0.484 175.410 175.800 0.157 0.000 1.122 284 F CA -0.578 57.502 58.000 0.133 0.000 1.080 284 F CB 0.691 39.696 39.000 0.008 0.000 1.131 284 F HN 0.763 nan 8.300 nan 0.000 0.471 285 N N 2.826 121.396 118.700 -0.217 0.000 2.455 285 N HA 0.506 5.246 4.740 -0.000 0.000 0.278 285 N C -1.636 173.755 175.510 -0.199 0.000 1.291 285 N CA -0.944 52.069 53.050 -0.061 0.000 0.780 285 N CB 2.115 40.723 38.487 0.203 0.000 1.520 285 N HN 0.250 nan 8.380 nan 0.000 0.486 286 V N 1.620 121.396 119.914 -0.231 0.000 2.521 286 V HA 0.038 4.158 4.120 -0.000 0.000 0.286 286 V C 1.326 177.158 176.094 -0.437 0.000 1.034 286 V CA 0.490 62.441 62.300 -0.580 0.000 1.045 286 V CB 0.999 32.309 31.823 -0.855 0.000 0.974 286 V HN 0.750 nan 8.190 nan 0.000 0.480 287 K N 3.750 123.733 120.400 -0.695 0.000 2.214 287 K HA 0.191 4.511 4.320 -0.000 0.000 0.201 287 K C -0.061 175.991 176.600 -0.914 0.000 1.049 287 K CA 0.498 56.185 56.287 -1.000 0.000 0.978 287 K CB 0.290 31.691 32.500 -1.833 0.000 0.842 287 K HN 0.502 nan 8.250 nan 0.000 0.474 288 F N 1.199 120.807 119.950 -0.570 0.000 2.375 288 F HA 0.306 4.833 4.527 -0.000 0.000 0.361 288 F C -0.880 174.911 175.800 -0.015 0.000 1.117 288 F CA -1.022 56.713 58.000 -0.443 0.000 1.037 288 F CB 0.786 38.900 39.000 -1.477 0.000 1.192 288 F HN -0.116 nan 8.300 nan 0.000 0.452 289 Y N 4.279 124.715 120.300 0.226 0.000 2.365 289 Y HA 0.320 4.870 4.550 -0.000 0.000 0.340 289 Y C -2.003 174.133 175.900 0.392 0.000 1.016 289 Y CA -2.891 55.295 58.100 0.143 0.000 1.196 289 Y CB 0.263 38.591 38.460 -0.219 0.000 1.167 289 Y HN 0.332 nan 8.280 nan 0.000 0.509 290 P HA 0.093 nan 4.420 nan 0.000 0.276 290 P C -2.187 175.412 177.300 0.498 0.000 1.230 290 P CA -1.710 61.717 63.100 0.546 0.000 0.776 290 P CB 1.301 33.177 31.700 0.293 0.000 0.888 291 P HA -0.023 nan 4.420 nan 0.000 0.229 291 P C -0.006 177.391 177.300 0.160 0.000 1.160 291 P CA 1.325 64.594 63.100 0.281 0.000 0.777 291 P CB 0.374 32.177 31.700 0.171 0.000 0.814 292 D N -0.620 119.879 120.400 0.166 0.000 2.378 292 D HA 0.214 4.854 4.640 -0.000 0.000 0.265 292 D C -1.909 174.449 176.300 0.097 0.000 1.229 292 D CA -2.102 51.954 54.000 0.093 0.000 0.914 292 D CB 0.853 41.699 40.800 0.077 0.000 1.140 292 D HN -0.139 nan 8.370 nan 0.000 0.516 293 P HA -0.070 nan 4.420 nan 0.000 0.222 293 P C 1.106 178.427 177.300 0.035 0.000 1.147 293 P CA 0.550 63.691 63.100 0.068 0.000 0.790 293 P CB 0.295 32.049 31.700 0.089 0.000 0.780 294 A N -0.425 122.411 122.820 0.027 0.000 2.070 294 A HA -0.130 4.189 4.320 -0.000 0.000 0.220 294 A C 2.309 179.907 177.584 0.022 0.000 1.159 294 A CA 1.985 54.031 52.037 0.015 0.000 0.656 294 A CB -1.491 17.511 19.000 0.004 0.000 0.800 294 A HN 0.301 nan 8.150 nan 0.000 0.453 295 Q N -0.528 119.295 119.800 0.038 0.000 2.360 295 Q HA 0.548 4.888 4.340 -0.000 0.000 0.202 295 Q C 0.718 176.748 176.000 0.050 0.000 0.915 295 Q CA 0.116 55.946 55.803 0.046 0.000 0.943 295 Q CB -0.797 27.979 28.738 0.063 0.000 1.064 295 Q HN 0.703 nan 8.270 nan 0.000 0.511 296 L N 1.418 122.657 121.223 0.027 0.000 2.483 296 L HA 0.089 4.428 4.340 -0.000 0.000 0.276 296 L C 2.071 178.956 176.870 0.026 0.000 1.213 296 L CA 0.468 55.311 54.840 0.005 0.000 0.843 296 L CB 1.118 43.133 42.059 -0.073 0.000 1.107 296 L HN 0.518 nan 8.230 nan 0.000 0.487 297 T N -2.262 112.318 114.554 0.045 0.000 3.043 297 T HA 0.071 4.421 4.350 -0.000 0.000 0.263 297 T C 0.571 175.289 174.700 0.030 0.000 1.094 297 T CA 0.321 62.446 62.100 0.041 0.000 1.127 297 T CB 0.147 69.045 68.868 0.051 0.000 0.905 297 T HN 0.440 nan 8.240 nan 0.000 0.490 298 E N 1.311 121.531 120.200 0.032 0.000 2.210 298 E HA 0.301 4.651 4.350 -0.000 0.000 0.266 298 E C -0.254 176.352 176.600 0.010 0.000 0.883 298 E CA -0.608 55.806 56.400 0.023 0.000 0.761 298 E CB 1.940 31.664 29.700 0.040 0.000 1.156 298 E HN 0.090 nan 8.360 nan 0.000 0.412 299 D N 1.909 122.305 120.400 -0.006 0.000 2.149 299 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 299 D C 1.715 178.004 176.300 -0.018 0.000 0.990 299 D CA 0.756 54.747 54.000 -0.014 0.000 0.839 299 D CB 0.230 41.010 40.800 -0.033 0.000 0.948 299 D HN 0.458 nan 8.370 nan 0.000 0.460 300 I N 0.803 121.341 120.570 -0.053 0.000 2.208 300 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 300 I C 1.856 177.866 176.117 -0.179 0.000 1.097 300 I CA 1.197 62.410 61.300 -0.146 0.000 1.363 300 I CB 0.014 37.897 38.000 -0.194 0.000 1.051 300 I HN -0.027 nan 8.210 nan 0.000 0.413 301 T N 0.328 114.881 114.554 -0.001 0.000 2.746 301 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 301 T C 1.964 176.741 174.700 0.128 0.000 1.039 301 T CA 1.171 63.372 62.100 0.169 0.000 1.142 301 T CB -0.286 68.676 68.868 0.158 0.000 0.866 301 T HN 0.357 nan 8.240 nan 0.000 0.444 302 R N -0.235 120.302 120.500 0.062 0.000 2.096 302 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 302 R C 2.348 178.712 176.300 0.107 0.000 1.127 302 R CA 1.291 57.433 56.100 0.069 0.000 0.968 302 R CB -0.446 29.883 30.300 0.047 0.000 0.861 302 R HN 0.445 nan 8.270 nan 0.000 0.440 303 Y N 0.496 120.759 120.300 -0.061 0.000 2.145 303 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 303 Y C 1.767 177.700 175.900 0.055 0.000 1.145 303 Y CA 1.180 59.235 58.100 -0.074 0.000 1.148 303 Y CB -0.608 37.744 38.460 -0.179 0.000 0.981 303 Y HN -0.022 nan 8.280 nan 0.000 0.507 304 Y N -0.376 119.841 120.300 -0.138 0.000 2.224 304 Y HA -0.183 4.367 4.550 -0.000 0.000 0.289 304 Y C 2.481 178.375 175.900 -0.010 0.000 1.146 304 Y CA 1.131 59.150 58.100 -0.136 0.000 1.182 304 Y CB -1.328 37.214 38.460 0.135 0.000 0.983 304 Y HN 0.272 nan 8.280 nan 0.000 0.524 305 L N -0.585 120.751 121.223 0.189 0.000 2.042 305 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 305 L C 2.299 179.223 176.870 0.090 0.000 1.076 305 L CA 1.566 56.455 54.840 0.082 0.000 0.749 305 L CB -1.110 40.993 42.059 0.073 0.000 0.893 305 L HN 0.267 nan 8.230 nan 0.000 0.432 306 C N -0.787 118.526 119.300 0.020 0.000 2.413 306 C HA -0.171 4.289 4.460 -0.000 0.000 0.276 306 C C 2.763 177.664 174.990 -0.148 0.000 1.248 306 C CA 0.933 59.839 59.018 -0.186 0.000 1.742 306 C CB -1.077 26.458 27.740 -0.342 0.000 2.017 306 C HN 0.575 nan 8.230 nan 0.000 0.481 307 L N 0.309 121.479 121.223 -0.089 0.000 2.017 307 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 307 L C 2.746 179.635 176.870 0.033 0.000 1.073 307 L CA 1.723 56.537 54.840 -0.044 0.000 0.745 307 L CB -0.853 41.148 42.059 -0.097 0.000 0.894 307 L HN 0.326 nan 8.230 nan 0.000 0.432 308 Q N 0.682 120.516 119.800 0.057 0.000 2.061 308 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 308 Q C 2.157 178.264 176.000 0.179 0.000 0.984 308 Q CA 1.873 57.732 55.803 0.094 0.000 0.846 308 Q CB -0.415 28.333 28.738 0.017 0.000 0.902 308 Q HN 0.443 nan 8.270 nan 0.000 0.421 309 L N -0.322 121.045 121.223 0.239 0.000 2.083 309 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 309 L C 2.578 179.630 176.870 0.302 0.000 1.083 309 L CA 1.486 56.539 54.840 0.355 0.000 0.752 309 L CB -0.345 42.043 42.059 0.548 0.000 0.899 309 L HN 0.194 nan 8.230 nan 0.000 0.433 310 R N -0.385 120.247 120.500 0.221 0.000 2.073 310 R HA -0.183 4.156 4.340 -0.000 0.000 0.234 310 R C 2.359 178.741 176.300 0.137 0.000 1.134 310 R CA 1.450 57.662 56.100 0.186 0.000 0.952 310 R CB -0.341 30.023 30.300 0.108 0.000 0.850 310 R HN 0.472 nan 8.270 nan 0.000 0.433 311 Q N 0.438 120.304 119.800 0.111 0.000 2.096 311 Q HA -0.193 4.146 4.340 -0.000 0.000 0.204 311 Q C 1.544 177.598 176.000 0.090 0.000 0.982 311 Q CA 1.499 57.351 55.803 0.082 0.000 0.850 311 Q CB -0.127 28.653 28.738 0.070 0.000 0.901 311 Q HN 0.365 nan 8.270 nan 0.000 0.422 312 D N 0.693 121.172 120.400 0.132 0.000 2.117 312 D HA -0.131 4.508 4.640 -0.000 0.000 0.197 312 D C 1.902 178.256 176.300 0.091 0.000 0.987 312 D CA 0.962 55.034 54.000 0.119 0.000 0.829 312 D CB -0.238 40.655 40.800 0.154 0.000 0.961 312 D HN 0.243 nan 8.370 nan 0.000 0.460 313 I N 0.459 121.100 120.570 0.118 0.000 2.142 313 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 313 I C 2.440 178.594 176.117 0.061 0.000 1.078 313 I CA 0.745 62.101 61.300 0.093 0.000 1.343 313 I CB -0.214 37.864 38.000 0.129 0.000 1.046 313 I HN -0.114 nan 8.210 nan 0.000 0.405 314 V N 0.942 120.893 119.914 0.061 0.000 2.407 314 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 314 V C 2.461 178.564 176.094 0.015 0.000 1.055 314 V CA 1.865 64.186 62.300 0.035 0.000 1.049 314 V CB -0.960 30.883 31.823 0.033 0.000 0.662 314 V HN 0.518 nan 8.190 nan 0.000 0.455 315 A N -0.580 122.249 122.820 0.014 0.000 2.206 315 A HA 0.329 4.649 4.320 -0.000 0.000 0.211 315 A C 2.073 179.657 177.584 -0.001 0.000 1.158 315 A CA 1.102 53.138 52.037 -0.002 0.000 0.761 315 A CB -0.614 18.387 19.000 0.001 0.000 0.801 315 A HN 1.193 nan 8.150 nan 0.000 0.473 316 G N -0.732 108.071 108.800 0.006 0.000 2.162 316 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 316 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 316 G C 1.011 175.901 174.900 -0.016 0.000 0.976 316 G CA 0.673 45.770 45.100 -0.005 0.000 0.655 316 G HN 0.568 nan 8.290 nan 0.000 0.533 317 R N -1.186 119.310 120.500 -0.007 0.000 2.236 317 R HA 0.224 4.564 4.340 -0.000 0.000 0.208 317 R C 0.724 177.003 176.300 -0.035 0.000 1.036 317 R CA 0.781 56.864 56.100 -0.028 0.000 1.001 317 R CB 0.133 30.429 30.300 -0.008 0.000 0.896 317 R HN 0.388 nan 8.270 nan 0.000 0.464 318 L N 2.016 123.238 121.223 -0.001 0.000 2.408 318 L HA 0.414 4.753 4.340 -0.000 0.000 0.257 318 L C -2.707 174.170 176.870 0.011 0.000 1.053 318 L CA -2.672 52.175 54.840 0.010 0.000 0.922 318 L CB 1.248 43.343 42.059 0.061 0.000 1.261 318 L HN -0.221 nan 8.230 nan 0.000 0.458 319 P HA 0.317 nan 4.420 nan 0.000 0.271 319 P C -0.951 176.351 177.300 0.002 0.000 1.216 319 P CA -0.187 62.910 63.100 -0.005 0.000 0.776 319 P CB 0.820 32.508 31.700 -0.020 0.000 0.881 320 C N 1.330 120.634 119.300 0.006 0.000 2.797 320 C HA 0.532 4.992 4.460 -0.000 0.000 0.306 320 C C 0.613 175.613 174.990 0.017 0.000 1.207 320 C CA -0.413 58.607 59.018 0.003 0.000 1.507 320 C CB 1.634 29.367 27.740 -0.011 0.000 2.028 320 C HN 0.691 nan 8.230 nan 0.000 0.475 321 S N 1.084 116.800 115.700 0.026 0.000 2.608 321 S HA 0.280 4.749 4.470 -0.000 0.000 0.261 321 S C 0.786 175.441 174.600 0.092 0.000 1.314 321 S CA -0.143 58.096 58.200 0.065 0.000 0.992 321 S CB 0.153 63.392 63.200 0.065 0.000 0.935 321 S HN 0.771 nan 8.310 nan 0.000 0.564 322 F N 1.652 121.595 119.950 -0.010 0.000 2.120 322 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 322 F C 2.428 178.219 175.800 -0.015 0.000 1.095 322 F CA 1.975 59.968 58.000 -0.012 0.000 1.249 322 F CB -1.013 37.980 39.000 -0.013 0.000 0.995 322 F HN 0.731 nan 8.300 nan 0.000 0.480 323 A N -0.770 122.171 122.820 0.201 0.000 1.933 323 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 323 A C 2.174 179.733 177.584 -0.042 0.000 1.175 323 A CA 2.120 54.208 52.037 0.084 0.000 0.628 323 A CB -1.357 17.717 19.000 0.123 0.000 0.814 323 A HN 0.456 nan 8.150 nan 0.000 0.444 324 T N 0.422 114.955 114.554 -0.035 0.000 2.737 324 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 324 T C 1.827 176.464 174.700 -0.106 0.000 1.038 324 T CA 1.348 63.411 62.100 -0.061 0.000 1.144 324 T CB -0.379 68.463 68.868 -0.044 0.000 0.866 324 T HN 0.364 nan 8.240 nan 0.000 0.434 325 L N 0.774 121.919 121.223 -0.131 0.000 2.013 325 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 325 L C 3.025 179.771 176.870 -0.207 0.000 1.073 325 L CA 1.473 56.219 54.840 -0.156 0.000 0.753 325 L CB -0.677 41.270 42.059 -0.187 0.000 0.890 325 L HN 0.259 nan 8.230 nan 0.000 0.432 326 A N -0.305 122.319 122.820 -0.327 0.000 1.873 326 A HA -0.211 4.108 4.320 -0.000 0.000 0.215 326 A C 2.179 179.650 177.584 -0.187 0.000 1.186 326 A CA 1.585 53.432 52.037 -0.317 0.000 0.616 326 A CB -0.713 18.039 19.000 -0.413 0.000 0.823 326 A HN 0.296 nan 8.150 nan 0.000 0.442 327 L N -0.011 121.128 121.223 -0.141 0.000 1.989 327 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 327 L C 2.393 179.211 176.870 -0.087 0.000 1.071 327 L CA 1.810 56.584 54.840 -0.111 0.000 0.749 327 L CB -0.601 41.441 42.059 -0.028 0.000 0.890 327 L HN 0.424 nan 8.230 nan 0.000 0.431 328 L N -0.899 120.295 121.223 -0.047 0.000 2.042 328 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 328 L C 2.499 179.486 176.870 0.195 0.000 1.076 328 L CA 1.366 56.204 54.840 -0.002 0.000 0.749 328 L CB -1.442 40.463 42.059 -0.258 0.000 0.893 328 L HN 0.492 nan 8.230 nan 0.000 0.432 329 G N -0.298 108.532 108.800 0.051 0.000 2.422 329 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 329 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 329 G C 1.803 176.681 174.900 -0.037 0.000 1.146 329 G CA 0.982 46.096 45.100 0.022 0.000 0.769 329 G HN 0.513 nan 8.290 nan 0.000 0.547 330 S N -0.146 115.499 115.700 -0.093 0.000 2.399 330 S HA -0.123 4.346 4.470 -0.000 0.000 0.231 330 S C 2.142 176.741 174.600 -0.001 0.000 1.022 330 S CA 1.294 59.434 58.200 -0.100 0.000 0.983 330 S CB -0.559 62.556 63.200 -0.141 0.000 0.803 330 S HN 0.379 nan 8.310 nan 0.000 0.480 331 Y N 2.365 122.787 120.300 0.204 0.000 2.286 331 Y HA 0.100 4.650 4.550 -0.000 0.000 0.293 331 Y C 3.094 179.059 175.900 0.108 0.000 1.124 331 Y CA 0.830 59.032 58.100 0.170 0.000 1.178 331 Y CB -1.344 37.241 38.460 0.208 0.000 1.010 331 Y HN 0.241 nan 8.280 nan 0.000 0.536 332 T N 0.798 115.503 114.554 0.253 0.000 2.684 332 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 332 T C 1.916 176.531 174.700 -0.142 0.000 1.036 332 T CA 1.616 63.742 62.100 0.043 0.000 1.148 332 T CB -0.349 68.551 68.868 0.055 0.000 0.863 332 T HN 0.086 nan 8.240 nan 0.000 0.436 333 I N 1.248 121.659 120.570 -0.264 0.000 2.179 333 I HA -0.129 4.041 4.170 -0.000 0.000 0.242 333 I C 2.609 178.491 176.117 -0.393 0.000 1.088 333 I CA 1.384 62.365 61.300 -0.532 0.000 1.357 333 I CB -1.411 36.205 38.000 -0.641 0.000 1.051 333 I HN 0.250 nan 8.210 nan 0.000 0.409 334 Q N 1.470 121.185 119.800 -0.142 0.000 2.096 334 Q HA -0.190 4.149 4.340 -0.000 0.000 0.204 334 Q C 2.419 178.475 176.000 0.093 0.000 0.982 334 Q CA 2.701 58.590 55.803 0.144 0.000 0.850 334 Q CB -0.377 28.587 28.738 0.377 0.000 0.901 334 Q HN 0.585 nan 8.270 nan 0.000 0.422 335 S N -0.805 114.925 115.700 0.050 0.000 2.423 335 S HA -0.092 4.377 4.470 -0.000 0.000 0.231 335 S C 1.606 176.200 174.600 -0.009 0.000 1.014 335 S CA 1.039 59.250 58.200 0.019 0.000 0.965 335 S CB -0.215 62.994 63.200 0.015 0.000 0.785 335 S HN 0.373 nan 8.310 nan 0.000 0.495 336 E N 0.981 121.156 120.200 -0.042 0.000 2.140 336 E HA 0.228 4.578 4.350 -0.000 0.000 0.191 336 E C 1.876 178.507 176.600 0.051 0.000 0.973 336 E CA 0.679 57.085 56.400 0.011 0.000 0.829 336 E CB -0.051 29.622 29.700 -0.045 0.000 0.781 336 E HN 0.554 nan 8.360 nan 0.000 0.466 337 L N -0.801 120.423 121.223 0.002 0.000 2.672 337 L HA 0.267 4.607 4.340 -0.000 0.000 0.236 337 L C 1.128 178.113 176.870 0.191 0.000 1.092 337 L CA 0.263 55.159 54.840 0.094 0.000 0.887 337 L CB 0.425 42.464 42.059 -0.034 0.000 1.168 337 L HN 0.112 nan 8.230 nan 0.000 0.502 338 G N 0.702 109.610 108.800 0.179 0.000 2.632 338 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.224 338 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.224 338 G C -0.907 174.195 174.900 0.337 0.000 1.341 338 G CA -0.581 44.643 45.100 0.207 0.000 0.880 338 G HN 0.144 nan 8.290 nan 0.000 0.566 339 D N -0.165 120.375 120.400 0.233 0.000 2.423 339 D HA 0.341 4.981 4.640 -0.000 0.000 0.238 339 D C 0.603 177.018 176.300 0.193 0.000 1.142 339 D CA 0.264 54.382 54.000 0.196 0.000 0.884 339 D CB 0.331 41.190 40.800 0.098 0.000 1.199 339 D HN 0.546 nan 8.370 nan 0.000 0.438 340 Y N 1.301 121.500 120.300 -0.168 0.000 2.610 340 Y HA 0.066 4.616 4.550 -0.000 0.000 0.332 340 Y C 0.051 175.910 175.900 -0.068 0.000 1.201 340 Y CA 0.337 58.340 58.100 -0.160 0.000 1.465 340 Y CB 0.562 38.745 38.460 -0.461 0.000 1.283 340 Y HN 0.162 nan 8.280 nan 0.000 0.563 341 D N 8.679 128.516 120.400 -0.938 0.000 2.375 341 D HA 0.229 4.869 4.640 -0.000 0.000 0.259 341 D C -2.179 173.485 176.300 -1.060 0.000 1.235 341 D CA -2.051 51.431 54.000 -0.863 0.000 0.924 341 D CB 1.645 41.928 40.800 -0.862 0.000 1.143 341 D HN 0.343 nan 8.370 nan 0.000 0.529 342 P HA -0.128 nan 4.420 nan 0.000 0.217 342 P C 1.221 178.351 177.300 -0.283 0.000 1.150 342 P CA 1.327 64.096 63.100 -0.552 0.000 0.832 342 P CB 0.373 31.981 31.700 -0.154 0.000 0.787 343 E N 0.856 120.899 120.200 -0.261 0.000 2.051 343 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 343 E C 2.196 178.690 176.600 -0.176 0.000 0.991 343 E CA 1.474 57.771 56.400 -0.171 0.000 0.799 343 E CB -1.426 28.186 29.700 -0.147 0.000 0.748 343 E HN 0.272 nan 8.360 nan 0.000 0.449 344 L N -1.342 119.708 121.223 -0.289 0.000 2.463 344 L HA 0.151 4.491 4.340 -0.000 0.000 0.219 344 L C 2.395 179.161 176.870 -0.173 0.000 1.088 344 L CA 0.673 55.366 54.840 -0.246 0.000 0.849 344 L CB 0.044 41.910 42.059 -0.322 0.000 1.012 344 L HN 0.434 nan 8.230 nan 0.000 0.468 345 H N -0.975 117.950 119.070 -0.241 0.000 2.506 345 H HA 0.191 4.746 4.556 -0.000 0.000 0.289 345 H C 1.582 176.870 175.328 -0.067 0.000 1.009 345 H CA 0.161 56.050 56.048 -0.266 0.000 1.303 345 H CB 0.531 29.884 29.762 -0.681 0.000 1.453 345 H HN 0.315 nan 8.280 nan 0.000 0.526 346 G N 0.557 109.416 108.800 0.098 0.000 2.531 346 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.274 346 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.274 346 G C 0.702 175.862 174.900 0.433 0.000 1.159 346 G CA 0.989 46.223 45.100 0.222 0.000 0.969 346 G HN 0.673 nan 8.290 nan 0.000 0.554 347 V N -3.462 116.679 119.914 0.378 0.000 3.330 347 V HA 0.640 4.760 4.120 -0.000 0.000 0.309 347 V C 0.292 176.537 176.094 0.251 0.000 1.481 347 V CA 1.355 63.849 62.300 0.323 0.000 1.068 347 V CB 1.263 33.192 31.823 0.177 0.000 0.935 347 V HN 0.810 nan 8.190 nan 0.000 0.453 348 D N 0.771 121.357 120.400 0.309 0.000 3.256 348 D HA 0.227 4.867 4.640 -0.000 0.000 0.332 348 D C 0.059 176.468 176.300 0.183 0.000 1.327 348 D CA -0.194 53.896 54.000 0.150 0.000 0.735 348 D CB 0.416 41.285 40.800 0.115 0.000 1.280 348 D HN 0.599 nan 8.370 nan 0.000 0.572 349 Y N -1.118 119.250 120.300 0.113 0.000 2.557 349 Y HA 0.275 4.825 4.550 -0.000 0.000 0.247 349 Y C 1.108 177.100 175.900 0.153 0.000 1.164 349 Y CA -0.243 57.934 58.100 0.128 0.000 1.218 349 Y CB -0.240 38.300 38.460 0.134 0.000 1.210 349 Y HN -0.064 nan 8.280 nan 0.000 0.529 350 V N -3.580 116.228 119.914 -0.177 0.000 3.643 350 V HA 0.190 4.310 4.120 -0.000 0.000 0.280 350 V C 1.475 177.641 176.094 0.121 0.000 1.351 350 V CA 0.823 63.090 62.300 -0.056 0.000 1.073 350 V CB -0.002 31.630 31.823 -0.320 0.000 0.863 350 V HN 0.235 nan 8.190 nan 0.000 0.436 351 S N 1.265 117.000 115.700 0.059 0.000 2.474 351 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 351 S C 1.768 176.387 174.600 0.031 0.000 0.997 351 S CA 1.651 59.877 58.200 0.042 0.000 0.949 351 S CB -0.657 62.554 63.200 0.020 0.000 0.766 351 S HN 0.929 nan 8.310 nan 0.000 0.517 352 D N 0.311 120.721 120.400 0.015 0.000 2.350 352 D HA 0.143 4.782 4.640 -0.000 0.000 0.216 352 D C 0.251 176.315 176.300 -0.394 0.000 0.968 352 D CA 0.499 54.372 54.000 -0.211 0.000 0.894 352 D CB -0.380 40.214 40.800 -0.343 0.000 0.909 352 D HN 0.398 nan 8.370 nan 0.000 0.520 353 F N -0.353 119.590 119.950 -0.013 0.000 2.469 353 F HA 0.402 4.929 4.527 -0.001 0.000 0.332 353 F C 0.388 176.181 175.800 -0.011 0.000 1.103 353 F CA -1.196 56.799 58.000 -0.008 0.000 0.979 353 F CB 2.314 41.304 39.000 -0.017 0.000 1.137 353 F HN -0.262 nan 8.300 nan 0.000 0.463 354 K N 4.569 125.060 120.400 0.151 0.000 2.250 354 K HA 0.336 4.656 4.320 -0.000 0.000 0.285 354 K C 0.181 176.844 176.600 0.105 0.000 1.097 354 K CA 0.008 56.349 56.287 0.090 0.000 0.913 354 K CB 0.653 33.185 32.500 0.052 0.000 1.179 354 K HN 0.703 nan 8.250 nan 0.000 0.462 355 L N 1.499 122.769 121.223 0.078 0.000 2.664 355 L HA 0.316 4.655 4.340 -0.000 0.000 0.233 355 L C 0.389 177.281 176.870 0.037 0.000 1.113 355 L CA -0.208 54.670 54.840 0.063 0.000 0.896 355 L CB 0.588 42.658 42.059 0.018 0.000 1.163 355 L HN 0.584 nan 8.230 nan 0.000 0.497 356 A N -1.098 121.740 122.820 0.029 0.000 2.608 356 A HA 0.558 4.878 4.320 -0.000 0.000 0.292 356 A C -2.345 175.251 177.584 0.020 0.000 1.066 356 A CA -0.697 51.350 52.037 0.017 0.000 0.676 356 A CB 0.603 19.600 19.000 -0.006 0.000 1.277 356 A HN -0.194 nan 8.150 nan 0.000 0.413 357 P HA -0.098 nan 4.420 nan 0.000 0.215 357 P C 0.236 177.542 177.300 0.010 0.000 1.153 357 P CA 1.451 64.558 63.100 0.011 0.000 0.853 357 P CB 0.182 31.888 31.700 0.009 0.000 0.788 358 N N -0.306 118.404 118.700 0.016 0.000 2.524 358 N HA 0.119 4.859 4.740 -0.000 0.000 0.261 358 N C -0.878 174.647 175.510 0.025 0.000 0.998 358 N CA -0.352 52.709 53.050 0.019 0.000 0.915 358 N CB 0.679 39.179 38.487 0.023 0.000 1.187 358 N HN -0.137 nan 8.380 nan 0.000 0.507 359 Q N 3.155 122.966 119.800 0.018 0.000 2.406 359 Q HA 0.162 4.501 4.340 -0.000 0.000 0.242 359 Q C -0.303 175.711 176.000 0.022 0.000 1.036 359 Q CA -0.498 55.314 55.803 0.015 0.000 0.904 359 Q CB 0.643 29.387 28.738 0.010 0.000 1.244 359 Q HN 0.622 nan 8.270 nan 0.000 0.478 360 T N 0.599 115.178 114.554 0.041 0.000 2.902 360 T HA 0.307 4.657 4.350 -0.000 0.000 0.280 360 T C 1.003 175.731 174.700 0.046 0.000 0.992 360 T CA -0.914 61.219 62.100 0.054 0.000 1.015 360 T CB 1.188 70.111 68.868 0.092 0.000 1.044 360 T HN 0.435 nan 8.240 nan 0.000 0.520 361 K N 0.696 121.119 120.400 0.039 0.000 2.103 361 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 361 K C 2.028 178.659 176.600 0.053 0.000 1.048 361 K CA 1.633 57.938 56.287 0.029 0.000 0.930 361 K CB -0.415 32.099 32.500 0.022 0.000 0.716 361 K HN 0.894 nan 8.250 nan 0.000 0.444 362 E N 0.660 120.917 120.200 0.095 0.000 2.077 362 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 362 E C 2.032 178.803 176.600 0.285 0.000 0.989 362 E CA 0.730 57.226 56.400 0.161 0.000 0.800 362 E CB -0.017 29.764 29.700 0.135 0.000 0.746 362 E HN 0.092 nan 8.360 nan 0.000 0.452 363 L N 1.527 122.903 121.223 0.255 0.000 2.017 363 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 363 L C 1.919 178.738 176.870 -0.086 0.000 1.073 363 L CA 1.915 56.735 54.840 -0.034 0.000 0.745 363 L CB -0.338 41.642 42.059 -0.131 0.000 0.894 363 L HN 0.107 nan 8.230 nan 0.000 0.432 364 E N -0.444 119.728 120.200 -0.048 0.000 2.110 364 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 364 E C 2.140 178.679 176.600 -0.102 0.000 0.988 364 E CA 1.280 57.624 56.400 -0.094 0.000 0.804 364 E CB -0.255 29.398 29.700 -0.078 0.000 0.745 364 E HN 0.770 nan 8.360 nan 0.000 0.458 365 E N 1.905 122.080 120.200 -0.041 0.000 2.077 365 E HA -0.250 4.099 4.350 -0.000 0.000 0.193 365 E C 1.837 178.413 176.600 -0.039 0.000 0.989 365 E CA 1.761 58.141 56.400 -0.033 0.000 0.800 365 E CB -0.527 29.178 29.700 0.008 0.000 0.746 365 E HN 0.005 nan 8.360 nan 0.000 0.452 366 K N 0.122 120.519 120.400 -0.005 0.000 2.057 366 K HA -0.019 4.300 4.320 -0.000 0.000 0.206 366 K C 2.105 178.641 176.600 -0.107 0.000 1.050 366 K CA 1.340 57.614 56.287 -0.021 0.000 0.935 366 K CB -0.616 31.912 32.500 0.048 0.000 0.715 366 K HN 0.258 nan 8.250 nan 0.000 0.439 367 V N 1.015 120.840 119.914 -0.148 0.000 2.287 367 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 367 V C 2.370 178.371 176.094 -0.155 0.000 1.053 367 V CA 2.254 64.451 62.300 -0.171 0.000 1.027 367 V CB -0.420 31.288 31.823 -0.191 0.000 0.646 367 V HN 0.374 nan 8.190 nan 0.000 0.447 368 M N -0.532 118.967 119.600 -0.169 0.000 2.159 368 M HA -0.212 4.268 4.480 -0.000 0.000 0.263 368 M C 2.262 178.470 176.300 -0.153 0.000 1.063 368 M CA 2.081 57.301 55.300 -0.133 0.000 1.110 368 M CB -0.520 31.970 32.600 -0.184 0.000 1.374 368 M HN 0.464 nan 8.290 nan 0.000 0.411 369 E N 1.150 121.259 120.200 -0.153 0.000 2.077 369 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 369 E C 1.918 178.380 176.600 -0.231 0.000 0.989 369 E CA 1.214 57.514 56.400 -0.167 0.000 0.800 369 E CB -0.065 29.571 29.700 -0.106 0.000 0.746 369 E HN 0.498 nan 8.360 nan 0.000 0.452 370 L N 0.163 121.238 121.223 -0.247 0.000 2.056 370 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 370 L C 2.852 179.276 176.870 -0.743 0.000 1.078 370 L CA 1.456 56.053 54.840 -0.405 0.000 0.749 370 L CB -0.708 41.176 42.059 -0.292 0.000 0.901 370 L HN 0.374 nan 8.230 nan 0.000 0.433 371 H N 0.952 119.694 119.070 -0.547 0.000 2.319 371 H HA -0.260 4.296 4.556 -0.000 0.000 0.299 371 H C 2.300 177.421 175.328 -0.345 0.000 1.092 371 H CA 2.015 57.812 56.048 -0.418 0.000 1.302 371 H CB 0.250 29.953 29.762 -0.098 0.000 1.373 371 H HN 0.194 nan 8.280 nan 0.000 0.497 372 K N 0.866 120.981 120.400 -0.475 0.000 2.280 372 K HA -0.105 4.215 4.320 -0.000 0.000 0.202 372 K C 2.275 178.708 176.600 -0.279 0.000 1.047 372 K CA 1.353 57.366 56.287 -0.456 0.000 0.942 372 K CB -0.071 32.102 32.500 -0.544 0.000 0.739 372 K HN 0.299 nan 8.250 nan 0.000 0.457 373 S N -0.538 114.945 115.700 -0.362 0.000 2.522 373 S HA -0.039 4.431 4.470 -0.000 0.000 0.227 373 S C 0.094 174.641 174.600 -0.089 0.000 0.986 373 S CA -0.345 57.712 58.200 -0.237 0.000 0.929 373 S CB -0.287 62.769 63.200 -0.240 0.000 0.769 373 S HN 0.169 nan 8.310 nan 0.000 0.529 374 Y N 1.708 122.010 120.300 0.004 0.000 2.335 374 Y HA 0.751 5.301 4.550 -0.000 0.000 0.323 374 Y C 0.927 176.854 175.900 0.045 0.000 1.224 374 Y CA -1.034 57.096 58.100 0.051 0.000 1.241 374 Y CB 0.403 38.931 38.460 0.113 0.000 1.235 374 Y HN 0.382 nan 8.280 nan 0.000 0.492 375 R N -0.380 120.253 120.500 0.222 0.000 2.668 375 R HA 0.686 5.025 4.340 -0.000 0.000 0.272 375 R C 0.365 176.727 176.300 0.103 0.000 1.019 375 R CA -0.803 55.374 56.100 0.128 0.000 0.894 375 R CB 0.167 30.520 30.300 0.089 0.000 1.228 375 R HN 1.476 nan 8.270 nan 0.000 0.460 376 S N 0.319 116.064 115.700 0.076 0.000 3.317 376 S HA -0.108 4.361 4.470 -0.000 0.000 0.358 376 S C 0.425 175.057 174.600 0.053 0.000 0.945 376 S CA 1.659 59.891 58.200 0.054 0.000 1.279 376 S CB -1.372 61.851 63.200 0.038 0.000 0.905 376 S HN 1.494 nan 8.310 nan 0.000 0.507 377 M N 3.160 122.802 119.600 0.071 0.000 2.046 377 M HA 0.389 4.869 4.480 -0.000 0.000 0.309 377 M C 0.565 176.895 176.300 0.051 0.000 0.935 377 M CA -0.248 55.081 55.300 0.048 0.000 0.915 377 M CB 1.246 33.874 32.600 0.046 0.000 1.474 377 M HN 0.673 nan 8.290 nan 0.000 0.415 378 T N 2.254 116.821 114.554 0.022 0.000 2.766 378 T HA 0.368 4.718 4.350 -0.000 0.000 0.295 378 T C -2.266 172.437 174.700 0.004 0.000 1.024 378 T CA -1.081 61.026 62.100 0.011 0.000 1.018 378 T CB 0.341 69.205 68.868 -0.007 0.000 1.002 378 T HN 0.446 nan 8.240 nan 0.000 0.532 379 P HA 0.046 nan 4.420 nan 0.000 0.217 379 P C 1.658 178.932 177.300 -0.044 0.000 1.150 379 P CA 1.344 64.423 63.100 -0.034 0.000 0.832 379 P CB -0.322 31.325 31.700 -0.087 0.000 0.787 380 A N -0.300 122.490 122.820 -0.050 0.000 1.933 380 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 380 A C 2.219 179.780 177.584 -0.038 0.000 1.175 380 A CA 1.601 53.613 52.037 -0.042 0.000 0.628 380 A CB -1.244 17.732 19.000 -0.041 0.000 0.814 380 A HN 0.200 nan 8.150 nan 0.000 0.444 381 Q N -0.876 118.901 119.800 -0.040 0.000 2.123 381 Q HA -0.011 4.328 4.340 -0.000 0.000 0.199 381 Q C 2.438 178.377 176.000 -0.101 0.000 0.966 381 Q CA 1.086 56.853 55.803 -0.060 0.000 0.845 381 Q CB -0.326 28.384 28.738 -0.046 0.000 0.907 381 Q HN 0.685 nan 8.270 nan 0.000 0.439 382 A N 1.467 124.251 122.820 -0.059 0.000 1.902 382 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 382 A C 1.570 179.120 177.584 -0.057 0.000 1.181 382 A CA 1.813 53.824 52.037 -0.043 0.000 0.623 382 A CB -0.467 18.585 19.000 0.087 0.000 0.818 382 A HN 0.229 nan 8.150 nan 0.000 0.443 383 D N 0.021 120.413 120.400 -0.014 0.000 2.104 383 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 383 D C 1.926 178.240 176.300 0.023 0.000 0.994 383 D CA 1.008 55.020 54.000 0.019 0.000 0.830 383 D CB -0.383 40.429 40.800 0.019 0.000 0.959 383 D HN 0.429 nan 8.370 nan 0.000 0.452 384 L N 0.838 122.037 121.223 -0.040 0.000 2.012 384 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 384 L C 2.427 179.218 176.870 -0.132 0.000 1.073 384 L CA 1.113 55.917 54.840 -0.060 0.000 0.748 384 L CB -0.220 41.797 42.059 -0.070 0.000 0.891 384 L HN -0.019 nan 8.230 nan 0.000 0.431 385 E N -0.434 119.584 120.200 -0.304 0.000 2.077 385 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 385 E C 1.964 178.282 176.600 -0.471 0.000 0.989 385 E CA 1.247 57.305 56.400 -0.570 0.000 0.800 385 E CB -0.437 28.503 29.700 -1.267 0.000 0.746 385 E HN 0.379 nan 8.360 nan 0.000 0.452 386 F N 1.435 121.119 119.950 -0.443 0.000 2.069 386 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 386 F C 2.192 177.962 175.800 -0.050 0.000 1.113 386 F CA 1.386 59.332 58.000 -0.091 0.000 1.214 386 F CB -0.295 38.726 39.000 0.035 0.000 0.978 386 F HN -0.071 nan 8.300 nan 0.000 0.474 387 L N -0.188 121.176 121.223 0.236 0.000 2.093 387 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 387 L C 2.503 179.347 176.870 -0.044 0.000 1.085 387 L CA 1.012 55.941 54.840 0.148 0.000 0.755 387 L CB -0.781 41.367 42.059 0.149 0.000 0.904 387 L HN 0.078 nan 8.230 nan 0.000 0.435 388 E N 0.347 120.501 120.200 -0.078 0.000 2.118 388 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 388 E C 1.856 178.379 176.600 -0.127 0.000 0.992 388 E CA 1.103 57.441 56.400 -0.105 0.000 0.804 388 E CB -0.254 29.383 29.700 -0.105 0.000 0.741 388 E HN 0.557 nan 8.360 nan 0.000 0.458 389 N N 0.265 118.879 118.700 -0.144 0.000 2.220 389 N HA -0.040 4.700 4.740 -0.000 0.000 0.182 389 N C 1.860 177.253 175.510 -0.195 0.000 1.023 389 N CA 1.077 54.039 53.050 -0.146 0.000 0.856 389 N CB -0.156 38.262 38.487 -0.115 0.000 0.997 389 N HN 0.076 nan 8.380 nan 0.000 0.429 390 A N 2.637 125.301 122.820 -0.260 0.000 1.933 390 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 390 A C 2.087 179.483 177.584 -0.314 0.000 1.175 390 A CA 1.643 53.550 52.037 -0.218 0.000 0.628 390 A CB -0.519 18.406 19.000 -0.126 0.000 0.814 390 A HN 0.501 nan 8.150 nan 0.000 0.444 391 K N -0.010 120.074 120.400 -0.526 0.000 2.280 391 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 391 K C 1.311 177.605 176.600 -0.511 0.000 1.047 391 K CA 1.700 57.392 56.287 -0.992 0.000 0.942 391 K CB -0.208 31.931 32.500 -0.602 0.000 0.739 391 K HN 0.404 nan 8.250 nan 0.000 0.457 392 K N 0.835 121.079 120.400 -0.259 0.000 2.426 392 K HA 0.194 4.514 4.320 -0.000 0.000 0.193 392 K C 0.265 176.825 176.600 -0.066 0.000 1.028 392 K CA -0.136 56.075 56.287 -0.127 0.000 1.047 392 K CB 0.100 32.544 32.500 -0.093 0.000 0.821 392 K HN 0.088 nan 8.250 nan 0.000 0.513 393 L N 1.587 122.777 121.223 -0.055 0.000 2.461 393 L HA -0.017 4.322 4.340 -0.000 0.000 0.272 393 L C 1.743 178.645 176.870 0.052 0.000 1.197 393 L CA -0.234 54.610 54.840 0.007 0.000 0.836 393 L CB 0.999 43.073 42.059 0.024 0.000 1.105 393 L HN 0.183 nan 8.230 nan 0.000 0.477 394 S N 1.803 117.527 115.700 0.040 0.000 2.423 394 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 394 S C 1.287 175.926 174.600 0.065 0.000 1.014 394 S CA 0.751 58.982 58.200 0.052 0.000 0.965 394 S CB 0.012 63.240 63.200 0.047 0.000 0.785 394 S HN 0.629 nan 8.310 nan 0.000 0.495 395 M N 0.948 120.573 119.600 0.042 0.000 2.453 395 M HA 0.328 4.807 4.480 -0.000 0.000 0.239 395 M C -0.128 176.163 176.300 -0.015 0.000 1.151 395 M CA -0.351 54.946 55.300 -0.005 0.000 0.989 395 M CB -1.132 31.433 32.600 -0.058 0.000 1.548 395 M HN 0.438 nan 8.290 nan 0.000 0.479 396 Y N 1.598 121.850 120.300 -0.081 0.000 2.650 396 Y HA 0.335 4.885 4.550 -0.000 0.000 0.331 396 Y C 1.253 177.009 175.900 -0.240 0.000 1.165 396 Y CA 1.218 59.253 58.100 -0.108 0.000 1.473 396 Y CB 0.180 38.622 38.460 -0.030 0.000 1.224 396 Y HN 0.649 nan 8.280 nan 0.000 0.533 397 G N 3.920 112.038 108.800 -1.136 0.000 2.153 397 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.252 397 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.252 397 G C -0.578 173.907 174.900 -0.691 0.000 0.994 397 G CA 0.178 44.299 45.100 -1.632 0.000 0.698 397 G HN 0.768 nan 8.290 nan 0.000 0.521 398 V N 0.849 120.513 119.914 -0.416 0.000 2.383 398 V HA 0.475 4.595 4.120 -0.000 0.000 0.275 398 V C 0.088 176.103 176.094 -0.132 0.000 1.036 398 V CA -0.489 61.709 62.300 -0.171 0.000 0.889 398 V CB 1.725 33.501 31.823 -0.078 0.000 0.985 398 V HN 0.349 nan 8.190 nan 0.000 0.459 399 D N 5.042 125.418 120.400 -0.041 0.000 2.317 399 D HA 0.417 5.057 4.640 -0.000 0.000 0.234 399 D C -0.469 175.844 176.300 0.022 0.000 1.112 399 D CA -0.138 53.862 54.000 0.000 0.000 0.840 399 D CB 0.915 41.793 40.800 0.129 0.000 1.078 399 D HN 0.392 nan 8.370 nan 0.000 0.486 400 L N 4.448 125.601 121.223 -0.116 0.000 2.307 400 L HA 0.421 4.761 4.340 -0.000 0.000 0.282 400 L C 0.070 176.740 176.870 -0.333 0.000 1.051 400 L CA -0.648 54.117 54.840 -0.125 0.000 0.804 400 L CB 1.218 43.177 42.059 -0.166 0.000 1.197 400 L HN 0.393 nan 8.230 nan 0.000 0.431 401 H N 1.155 120.151 119.070 -0.123 0.000 2.924 401 H HA 0.147 4.703 4.556 -0.000 0.000 0.333 401 H C -0.705 174.547 175.328 -0.127 0.000 0.979 401 H CA -0.830 55.133 56.048 -0.142 0.000 1.326 401 H CB 1.858 31.505 29.762 -0.191 0.000 1.600 401 H HN 0.404 nan 8.280 nan 0.000 0.520 402 K N 1.488 121.867 120.400 -0.035 0.000 2.355 402 K HA 0.750 5.070 4.320 -0.000 0.000 0.270 402 K C -0.151 176.440 176.600 -0.015 0.000 1.003 402 K CA -0.144 56.127 56.287 -0.026 0.000 0.957 402 K CB 1.390 33.871 32.500 -0.032 0.000 0.939 402 K HN 0.741 nan 8.250 nan 0.000 0.482 403 A N 1.085 123.904 122.820 -0.001 0.000 2.564 403 A HA 0.704 5.024 4.320 -0.000 0.000 0.291 403 A C -1.425 176.201 177.584 0.071 0.000 1.102 403 A CA -1.146 50.908 52.037 0.028 0.000 0.660 403 A CB 1.229 20.224 19.000 -0.008 0.000 1.283 403 A HN 0.788 nan 8.150 nan 0.000 0.430 404 K N 0.441 120.914 120.400 0.121 0.000 2.385 404 K HA 0.513 4.833 4.320 -0.000 0.000 0.248 404 K C -1.173 175.562 176.600 0.224 0.000 0.955 404 K CA -0.763 55.606 56.287 0.136 0.000 0.816 404 K CB 1.758 34.311 32.500 0.089 0.000 1.250 404 K HN 0.866 nan 8.250 nan 0.000 0.434 405 D N 0.668 121.191 120.400 0.204 0.000 2.433 405 D HA -0.010 4.630 4.640 -0.000 0.000 0.255 405 D C 0.873 177.209 176.300 0.059 0.000 1.226 405 D CA -0.531 53.568 54.000 0.165 0.000 1.015 405 D CB 0.483 41.373 40.800 0.152 0.000 1.091 405 D HN 0.274 nan 8.370 nan 0.000 0.527 406 L N -0.225 120.994 121.223 -0.008 0.000 2.201 406 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 406 L C 2.461 179.336 176.870 0.009 0.000 1.105 406 L CA 2.461 57.292 54.840 -0.014 0.000 0.775 406 L CB -1.294 40.738 42.059 -0.045 0.000 0.913 406 L HN 0.698 nan 8.230 nan 0.000 0.440 407 E N -0.779 119.432 120.200 0.018 0.000 2.478 407 E HA 0.257 4.607 4.350 -0.000 0.000 0.198 407 E C 1.677 178.295 176.600 0.029 0.000 1.046 407 E CA 0.840 57.253 56.400 0.022 0.000 0.870 407 E CB -0.871 28.844 29.700 0.024 0.000 0.818 407 E HN 0.679 nan 8.360 nan 0.000 0.527 408 G N -1.188 107.635 108.800 0.038 0.000 2.159 408 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.227 408 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.227 408 G C 0.524 175.452 174.900 0.046 0.000 0.986 408 G CA 0.089 45.213 45.100 0.040 0.000 0.651 408 G HN 0.849 nan 8.290 nan 0.000 0.523 409 V N 1.995 121.942 119.914 0.055 0.000 2.555 409 V HA 0.278 4.398 4.120 -0.000 0.000 0.286 409 V C 0.457 176.593 176.094 0.070 0.000 1.044 409 V CA -0.540 61.795 62.300 0.058 0.000 1.026 409 V CB 1.335 33.194 31.823 0.061 0.000 0.981 409 V HN 0.293 nan 8.190 nan 0.000 0.480 410 D N 4.874 125.307 120.400 0.055 0.000 2.351 410 D HA 0.461 5.100 4.640 -0.000 0.000 0.251 410 D C -0.020 176.317 176.300 0.062 0.000 1.137 410 D CA 0.348 54.380 54.000 0.053 0.000 0.879 410 D CB 1.494 42.315 40.800 0.035 0.000 1.181 410 D HN 0.544 nan 8.370 nan 0.000 0.448 411 I N -1.689 118.920 120.570 0.066 0.000 3.279 411 I HA 0.539 4.709 4.170 -0.000 0.000 0.315 411 I C -1.146 174.996 176.117 0.041 0.000 1.187 411 I CA -1.066 60.276 61.300 0.069 0.000 0.953 411 I CB 2.246 40.306 38.000 0.100 0.000 1.279 411 I HN 0.008 nan 8.210 nan 0.000 0.465 412 I N 3.174 123.781 120.570 0.061 0.000 2.466 412 I HA 0.448 4.617 4.170 -0.000 0.000 0.289 412 I C -0.757 175.410 176.117 0.083 0.000 1.026 412 I CA -0.436 60.894 61.300 0.049 0.000 1.078 412 I CB 1.798 39.816 38.000 0.029 0.000 1.249 412 I HN 0.508 nan 8.210 nan 0.000 0.429 413 L N 4.921 126.133 121.223 -0.019 0.000 2.289 413 L HA 0.664 5.004 4.340 -0.000 0.000 0.285 413 L C 0.637 177.548 176.870 0.069 0.000 1.049 413 L CA -0.402 54.398 54.840 -0.067 0.000 0.804 413 L CB 1.663 43.550 42.059 -0.287 0.000 1.195 413 L HN 0.724 nan 8.230 nan 0.000 0.428 414 G N 2.545 111.418 108.800 0.122 0.000 2.470 414 G HA2 0.582 4.541 3.960 -0.000 0.000 0.320 414 G HA3 0.582 4.541 3.960 -0.000 0.000 0.320 414 G C -1.046 173.885 174.900 0.052 0.000 1.245 414 G CA -0.325 44.868 45.100 0.156 0.000 0.935 414 G HN 0.293 nan 8.290 nan 0.000 0.476 415 V N 1.800 121.734 119.914 0.033 0.000 2.398 415 V HA 0.622 4.742 4.120 -0.000 0.000 0.286 415 V C 0.456 176.508 176.094 -0.070 0.000 1.026 415 V CA -0.606 61.680 62.300 -0.023 0.000 0.868 415 V CB 0.340 32.094 31.823 -0.115 0.000 0.982 415 V HN 1.174 nan 8.190 nan 0.000 0.443 416 C N 2.198 121.521 119.300 0.039 0.000 3.316 416 C HA 0.602 5.061 4.460 -0.000 0.000 0.360 416 C C 1.967 177.159 174.990 0.337 0.000 1.560 416 C CA 0.101 59.206 59.018 0.144 0.000 1.229 416 C CB 1.083 28.835 27.740 0.020 0.000 1.823 416 C HN 0.838 nan 8.230 nan 0.000 0.440 417 S N 1.402 117.122 115.700 0.034 0.000 2.399 417 S HA -0.162 4.307 4.470 -0.000 0.000 0.231 417 S C 1.550 176.082 174.600 -0.115 0.000 1.022 417 S CA 2.110 59.971 58.200 -0.564 0.000 0.983 417 S CB -0.984 61.607 63.200 -1.016 0.000 0.803 417 S HN 1.484 nan 8.310 nan 0.000 0.480 418 S N 1.053 116.695 115.700 -0.097 0.000 2.377 418 S HA 0.514 4.984 4.470 -0.000 0.000 0.223 418 S C 1.153 175.484 174.600 -0.448 0.000 1.030 418 S CA 0.380 58.493 58.200 -0.146 0.000 0.970 418 S CB -0.687 62.438 63.200 -0.125 0.000 0.830 418 S HN 1.058 nan 8.310 nan 0.000 0.473 419 G N 0.474 108.847 108.800 -0.711 0.000 2.364 419 G HA2 0.432 4.392 3.960 -0.000 0.000 0.286 419 G HA3 0.432 4.392 3.960 -0.000 0.000 0.286 419 G C -2.163 172.126 174.900 -1.017 0.000 1.241 419 G CA -0.547 43.674 45.100 -1.466 0.000 0.887 419 G HN 0.451 nan 8.290 nan 0.000 0.484 420 L N 0.989 121.740 121.223 -0.786 0.000 2.264 420 L HA 0.773 5.113 4.340 -0.000 0.000 0.289 420 L C -0.451 176.337 176.870 -0.137 0.000 1.044 420 L CA -0.541 54.163 54.840 -0.228 0.000 0.807 420 L CB 0.705 42.811 42.059 0.078 0.000 1.192 420 L HN 0.429 nan 8.230 nan 0.000 0.425 421 L N 5.519 126.649 121.223 -0.156 0.000 2.331 421 L HA 0.695 5.035 4.340 -0.000 0.000 0.275 421 L C -0.788 175.913 176.870 -0.282 0.000 1.022 421 L CA -1.063 53.603 54.840 -0.289 0.000 0.812 421 L CB 1.921 43.794 42.059 -0.310 0.000 1.257 421 L HN 0.272 nan 8.230 nan 0.000 0.435 422 V N 1.782 121.450 119.914 -0.410 0.000 2.487 422 V HA 0.424 4.544 4.120 -0.000 0.000 0.298 422 V C -1.055 174.780 176.094 -0.432 0.000 1.028 422 V CA -0.661 61.475 62.300 -0.273 0.000 0.860 422 V CB 1.326 33.112 31.823 -0.061 0.000 0.991 422 V HN 0.426 nan 8.190 nan 0.000 0.427 423 Y N 2.594 122.864 120.300 -0.049 0.000 2.393 423 Y HA 0.668 5.218 4.550 -0.000 0.000 0.341 423 Y C 0.118 176.010 175.900 -0.014 0.000 0.988 423 Y CA -0.926 57.153 58.100 -0.035 0.000 1.078 423 Y CB 2.048 40.482 38.460 -0.042 0.000 1.203 423 Y HN 0.483 nan 8.280 nan 0.000 0.453 424 K N 3.609 124.091 120.400 0.137 0.000 2.367 424 K HA 0.337 4.657 4.320 -0.000 0.000 0.263 424 K C -0.812 175.840 176.600 0.086 0.000 1.000 424 K CA -0.142 56.201 56.287 0.093 0.000 0.891 424 K CB 0.292 32.829 32.500 0.063 0.000 1.117 424 K HN 0.762 nan 8.250 nan 0.000 0.443 425 D N 2.256 122.695 120.400 0.064 0.000 4.084 425 D HA -0.204 4.436 4.640 -0.000 0.000 0.147 425 D C -0.039 176.276 176.300 0.026 0.000 0.905 425 D CA 0.737 54.758 54.000 0.035 0.000 1.071 425 D CB -0.487 40.330 40.800 0.029 0.000 0.563 425 D HN 0.515 nan 8.370 nan 0.000 0.588 426 K N 0.492 120.903 120.400 0.019 0.000 2.387 426 K HA 0.469 4.789 4.320 -0.000 0.000 0.198 426 K C 0.612 177.276 176.600 0.107 0.000 1.022 426 K CA 0.311 56.595 56.287 -0.005 0.000 1.128 426 K CB -0.254 32.230 32.500 -0.026 0.000 0.853 426 K HN 0.537 nan 8.250 nan 0.000 0.523 427 L N 1.534 122.844 121.223 0.145 0.000 2.257 427 L HA 0.480 4.819 4.340 -0.000 0.000 0.290 427 L C 0.380 177.350 176.870 0.165 0.000 1.044 427 L CA -0.884 54.037 54.840 0.136 0.000 0.810 427 L CB -0.156 41.941 42.059 0.063 0.000 1.193 427 L HN 0.168 nan 8.230 nan 0.000 0.425 428 R N 3.380 123.942 120.500 0.104 0.000 2.351 428 R HA 0.490 4.830 4.340 -0.000 0.000 0.318 428 R C 0.778 176.970 176.300 -0.181 0.000 1.055 428 R CA 0.559 56.528 56.100 -0.218 0.000 0.968 428 R CB 0.234 30.387 30.300 -0.244 0.000 0.974 428 R HN 0.944 nan 8.270 nan 0.000 0.439 429 I N -0.190 120.251 120.570 -0.214 0.000 4.227 429 I HA 0.426 4.596 4.170 -0.000 0.000 0.334 429 I C -0.833 175.177 176.117 -0.178 0.000 1.341 429 I CA -0.502 60.717 61.300 -0.135 0.000 1.123 429 I CB 0.479 38.445 38.000 -0.057 0.000 1.097 429 I HN 0.473 nan 8.210 nan 0.000 0.399 430 N N 1.044 119.569 118.700 -0.292 0.000 2.598 430 N HA 0.538 5.278 4.740 -0.000 0.000 0.263 430 N C -1.489 173.678 175.510 -0.573 0.000 1.254 430 N CA -0.858 51.935 53.050 -0.429 0.000 0.863 430 N CB 1.848 40.083 38.487 -0.421 0.000 1.586 430 N HN 0.203 nan 8.380 nan 0.000 0.491 431 R N 1.511 121.585 120.500 -0.710 0.000 2.604 431 R HA 0.491 4.830 4.340 -0.000 0.000 0.281 431 R C -1.917 173.904 176.300 -0.799 0.000 1.020 431 R CA -0.490 55.217 56.100 -0.655 0.000 0.899 431 R CB 0.815 30.884 30.300 -0.384 0.000 1.205 431 R HN 0.378 nan 8.270 nan 0.000 0.450 432 F N 4.712 124.562 119.950 -0.167 0.000 2.359 432 F HA 0.434 4.961 4.527 -0.000 0.000 0.369 432 F C -2.070 173.573 175.800 -0.262 0.000 1.084 432 F CA -2.629 55.289 58.000 -0.136 0.000 1.096 432 F CB 1.516 40.480 39.000 -0.060 0.000 1.335 432 F HN 0.340 nan 8.300 nan 0.000 0.457 433 P HA 0.041 nan 4.420 nan 0.000 0.271 433 P C 0.514 177.825 177.300 0.019 0.000 1.218 433 P CA -0.224 62.785 63.100 -0.151 0.000 0.780 433 P CB 0.733 32.406 31.700 -0.046 0.000 0.901 434 W N 2.456 123.884 121.300 0.212 0.000 2.338 434 W HA -0.121 4.538 4.660 -0.000 0.000 0.304 434 W C -0.659 176.039 176.519 0.299 0.000 1.212 434 W CA 0.723 58.265 57.345 0.329 0.000 1.264 434 W CB -2.482 27.198 29.460 0.367 0.000 1.142 434 W HN 0.489 nan 8.180 nan 0.000 0.512 435 P HA -0.200 nan 4.420 nan 0.000 0.218 435 P C 0.926 178.362 177.300 0.226 0.000 1.146 435 P CA 1.826 65.078 63.100 0.253 0.000 0.813 435 P CB -0.132 31.665 31.700 0.161 0.000 0.778 436 K N -1.242 119.288 120.400 0.216 0.000 2.400 436 K HA 0.111 4.431 4.320 -0.000 0.000 0.194 436 K C 0.229 176.939 176.600 0.183 0.000 1.033 436 K CA 0.270 56.661 56.287 0.173 0.000 1.021 436 K CB 0.259 32.849 32.500 0.149 0.000 0.808 436 K HN 0.055 nan 8.250 nan 0.000 0.505 437 V N 2.737 122.801 119.914 0.250 0.000 2.432 437 V HA 0.068 4.188 4.120 -0.000 0.000 0.271 437 V C 1.353 177.528 176.094 0.134 0.000 1.046 437 V CA 0.022 62.428 62.300 0.177 0.000 0.945 437 V CB 1.078 33.041 31.823 0.234 0.000 0.992 437 V HN 0.152 nan 8.190 nan 0.000 0.471 438 L N 3.283 124.550 121.223 0.072 0.000 2.298 438 L HA 0.206 4.546 4.340 -0.000 0.000 0.209 438 L C 0.928 177.817 176.870 0.032 0.000 1.084 438 L CA 0.601 55.482 54.840 0.069 0.000 0.816 438 L CB 0.080 42.168 42.059 0.049 0.000 0.967 438 L HN 0.533 nan 8.230 nan 0.000 0.460 439 K N 0.008 120.404 120.400 -0.007 0.000 2.557 439 K HA 0.596 4.916 4.320 -0.000 0.000 0.261 439 K C -1.849 174.751 176.600 0.001 0.000 0.932 439 K CA -0.522 55.766 56.287 0.001 0.000 0.829 439 K CB 2.058 34.565 32.500 0.011 0.000 1.358 439 K HN 0.065 nan 8.250 nan 0.000 0.430 440 I N 2.761 123.372 120.570 0.068 0.000 2.465 440 I HA 0.606 4.776 4.170 -0.000 0.000 0.291 440 I C -0.072 176.258 176.117 0.355 0.000 1.014 440 I CA -0.455 60.932 61.300 0.145 0.000 1.093 440 I CB 2.320 40.437 38.000 0.194 0.000 1.267 440 I HN 0.862 nan 8.210 nan 0.000 0.431 441 S N 4.368 120.215 115.700 0.245 0.000 2.638 441 S HA 0.814 5.284 4.470 -0.000 0.000 0.274 441 S C -1.280 173.458 174.600 0.230 0.000 1.157 441 S CA -0.807 57.491 58.200 0.163 0.000 0.826 441 S CB 2.139 65.343 63.200 0.007 0.000 1.139 441 S HN 0.653 nan 8.310 nan 0.000 0.474 442 Y N -0.947 119.290 120.300 -0.105 0.000 2.588 442 Y HA 0.907 5.456 4.550 -0.000 0.000 0.343 442 Y C -1.308 174.634 175.900 0.071 0.000 1.065 442 Y CA -1.112 57.044 58.100 0.093 0.000 1.038 442 Y CB 1.382 39.909 38.460 0.113 0.000 1.297 442 Y HN 0.866 nan 8.280 nan 0.000 0.467 443 K N 2.699 123.131 120.400 0.054 0.000 2.565 443 K HA 0.549 4.869 4.320 -0.000 0.000 0.251 443 K C -0.362 176.304 176.600 0.109 0.000 0.956 443 K CA -0.562 55.670 56.287 -0.092 0.000 0.809 443 K CB 0.988 33.503 32.500 0.026 0.000 1.267 443 K HN 0.805 nan 8.250 nan 0.000 0.438 444 R N 0.961 121.525 120.500 0.107 0.000 3.853 444 R HA -0.203 4.137 4.340 -0.000 0.000 0.440 444 R C 0.325 176.800 176.300 0.292 0.000 0.241 444 R CA 1.739 57.952 56.100 0.189 0.000 1.395 444 R CB -2.181 28.177 30.300 0.097 0.000 0.984 444 R HN 0.660 nan 8.270 nan 0.000 0.570 445 S N 0.699 116.521 115.700 0.203 0.000 2.634 445 S HA 0.168 4.638 4.470 -0.000 0.000 0.221 445 S C 0.021 174.699 174.600 0.129 0.000 0.952 445 S CA -0.035 58.271 58.200 0.178 0.000 0.930 445 S CB 0.323 63.602 63.200 0.131 0.000 0.780 445 S HN 0.369 nan 8.310 nan 0.000 0.498 446 S N 1.769 117.528 115.700 0.098 0.000 2.554 446 S HA 0.603 5.073 4.470 -0.000 0.000 0.278 446 S C -0.764 173.796 174.600 -0.066 0.000 1.242 446 S CA -0.471 57.674 58.200 -0.093 0.000 1.051 446 S CB 0.725 63.762 63.200 -0.271 0.000 0.986 446 S HN 0.432 nan 8.310 nan 0.000 0.502 447 F N 3.492 123.246 119.950 -0.326 0.000 2.520 447 F HA 0.731 5.258 4.527 -0.000 0.000 0.322 447 F C -1.799 173.836 175.800 -0.275 0.000 1.103 447 F CA -1.269 56.670 58.000 -0.100 0.000 0.926 447 F CB 0.757 39.816 39.000 0.098 0.000 1.154 447 F HN 0.462 nan 8.300 nan 0.000 0.453 448 F N 7.013 126.594 119.950 -0.614 0.000 2.556 448 F HA 0.582 5.109 4.527 -0.000 0.000 0.314 448 F C -0.746 174.687 175.800 -0.611 0.000 1.106 448 F CA -0.879 56.851 58.000 -0.449 0.000 0.911 448 F CB 1.992 40.849 39.000 -0.238 0.000 1.190 448 F HN 0.370 nan 8.300 nan 0.000 0.448 449 I N 3.321 123.764 120.570 -0.211 0.000 2.466 449 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 449 I C -1.045 175.000 176.117 -0.122 0.000 1.026 449 I CA -0.653 60.548 61.300 -0.166 0.000 1.078 449 I CB 1.362 39.287 38.000 -0.125 0.000 1.249 449 I HN 0.560 nan 8.210 nan 0.000 0.429 450 K N 8.530 128.884 120.400 -0.076 0.000 2.211 450 K HA 0.583 4.903 4.320 -0.000 0.000 0.275 450 K C -0.961 175.615 176.600 -0.039 0.000 1.024 450 K CA -0.569 55.682 56.287 -0.061 0.000 0.887 450 K CB 1.102 33.576 32.500 -0.044 0.000 1.084 450 K HN 0.643 nan 8.250 nan 0.000 0.463 451 I N 0.700 121.248 120.570 -0.037 0.000 2.957 451 I HA 0.575 4.745 4.170 -0.000 0.000 0.310 451 I C -0.318 175.816 176.117 0.030 0.000 1.063 451 I CA -1.285 60.023 61.300 0.013 0.000 1.033 451 I CB 1.846 39.860 38.000 0.023 0.000 1.230 451 I HN 0.610 nan 8.210 nan 0.000 0.447 461 S N 1.727 117.418 115.700 -0.014 0.000 2.595 461 S HA 0.724 5.194 4.470 -0.000 0.000 0.281 461 S C -0.678 173.892 174.600 -0.050 0.000 1.117 461 S CA -0.628 57.556 58.200 -0.028 0.000 0.873 461 S CB 2.190 65.380 63.200 -0.017 0.000 1.108 461 S HN 0.203 nan 8.310 nan 0.000 0.477 462 T N 2.687 117.207 114.554 -0.058 0.000 2.807 462 T HA 0.555 4.905 4.350 -0.000 0.000 0.279 462 T C -0.624 174.021 174.700 -0.091 0.000 0.993 462 T CA -0.597 61.464 62.100 -0.065 0.000 0.970 462 T CB 0.626 69.469 68.868 -0.043 0.000 0.950 462 T HN 0.580 nan 8.240 nan 0.000 0.441 463 I N 3.091 123.559 120.570 -0.169 0.000 2.339 463 I HA 0.497 4.667 4.170 -0.000 0.000 0.290 463 I C 0.815 176.708 176.117 -0.373 0.000 0.994 463 I CA -0.636 60.479 61.300 -0.308 0.000 1.191 463 I CB 0.822 38.582 38.000 -0.401 0.000 1.343 463 I HN 0.701 nan 8.210 nan 0.000 0.458 464 G N 5.469 113.995 108.800 -0.456 0.000 2.417 464 G HA2 0.741 4.700 3.960 -0.000 0.000 0.334 464 G HA3 0.741 4.700 3.960 -0.000 0.000 0.334 464 G C -1.380 173.056 174.900 -0.772 0.000 1.150 464 G CA -0.252 44.555 45.100 -0.488 0.000 0.923 464 G HN 0.298 nan 8.290 nan 0.000 0.485 465 F N -0.066 119.840 119.950 -0.074 0.000 2.588 465 F HA 0.518 5.045 4.527 -0.000 0.000 0.314 465 F C 0.213 175.997 175.800 -0.027 0.000 1.069 465 F CA -1.087 56.925 58.000 0.020 0.000 0.931 465 F CB 2.544 41.627 39.000 0.138 0.000 1.260 465 F HN -0.018 nan 8.300 nan 0.000 0.465 466 K N 3.072 123.581 120.400 0.182 0.000 2.235 466 K HA 0.528 4.848 4.320 -0.000 0.000 0.266 466 K C -0.959 175.706 176.600 0.107 0.000 0.980 466 K CA -0.463 55.884 56.287 0.099 0.000 0.849 466 K CB 1.724 34.263 32.500 0.064 0.000 1.098 466 K HN 0.413 nan 8.250 nan 0.000 0.445 467 L N 3.930 125.205 121.223 0.087 0.000 2.313 467 L HA 0.402 4.742 4.340 -0.000 0.000 0.268 467 L C -1.281 175.619 176.870 0.051 0.000 1.010 467 L CA -1.945 52.930 54.840 0.059 0.000 0.814 467 L CB 1.391 43.479 42.059 0.048 0.000 1.304 467 L HN 0.305 nan 8.230 nan 0.000 0.441 468 P HA -0.014 nan 4.420 nan 0.000 0.231 468 P C 0.039 177.360 177.300 0.034 0.000 1.168 468 P CA 0.603 63.719 63.100 0.026 0.000 0.779 468 P CB 0.568 32.273 31.700 0.007 0.000 0.844 469 S N -1.517 114.203 115.700 0.032 0.000 2.615 469 S HA 0.270 4.740 4.470 -0.000 0.000 0.269 469 S C 0.615 175.258 174.600 0.072 0.000 1.161 469 S CA -0.652 57.580 58.200 0.055 0.000 0.817 469 S CB 0.214 63.404 63.200 -0.016 0.000 1.131 469 S HN 0.038 nan 8.310 nan 0.000 0.467 470 Y N 0.802 121.140 120.300 0.062 0.000 2.314 470 Y HA 0.251 4.801 4.550 -0.000 0.000 0.293 470 Y C 2.125 178.058 175.900 0.056 0.000 1.129 470 Y CA 0.949 59.109 58.100 0.099 0.000 1.201 470 Y CB -0.458 38.074 38.460 0.120 0.000 0.999 470 Y HN 0.587 nan 8.280 nan 0.000 0.541 471 R N 0.912 120.879 120.500 -0.888 0.000 2.081 471 R HA -0.101 4.238 4.340 -0.000 0.000 0.235 471 R C 2.637 178.767 176.300 -0.284 0.000 1.131 471 R CA 1.360 57.068 56.100 -0.653 0.000 0.960 471 R CB -0.615 29.333 30.300 -0.587 0.000 0.856 471 R HN 0.535 nan 8.270 nan 0.000 0.436 472 A N 1.123 123.832 122.820 -0.185 0.000 1.898 472 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 472 A C 2.346 179.878 177.584 -0.087 0.000 1.181 472 A CA 1.624 53.602 52.037 -0.097 0.000 0.620 472 A CB -0.569 18.398 19.000 -0.055 0.000 0.819 472 A HN 0.401 nan 8.150 nan 0.000 0.442 473 A N -0.141 122.648 122.820 -0.052 0.000 1.898 473 A HA -0.139 4.180 4.320 -0.000 0.000 0.216 473 A C 2.139 179.629 177.584 -0.156 0.000 1.181 473 A CA 1.939 53.981 52.037 0.009 0.000 0.620 473 A CB -0.448 18.669 19.000 0.196 0.000 0.819 473 A HN 0.555 nan 8.150 nan 0.000 0.442 474 K N -0.001 120.153 120.400 -0.410 0.000 2.026 474 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 474 K C 2.180 178.696 176.600 -0.140 0.000 1.048 474 K CA 1.771 57.634 56.287 -0.707 0.000 0.929 474 K CB -0.218 31.979 32.500 -0.504 0.000 0.713 474 K HN 0.412 nan 8.250 nan 0.000 0.439 475 K N 0.596 120.930 120.400 -0.110 0.000 2.020 475 K HA -0.207 4.112 4.320 -0.000 0.000 0.212 475 K C 2.226 178.783 176.600 -0.072 0.000 1.050 475 K CA 1.635 57.896 56.287 -0.042 0.000 0.929 475 K CB -0.242 32.234 32.500 -0.039 0.000 0.714 475 K HN 0.162 nan 8.250 nan 0.000 0.443 476 L N 0.581 121.685 121.223 -0.198 0.000 2.017 476 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 476 L C 2.110 178.906 176.870 -0.124 0.000 1.073 476 L CA 2.025 56.599 54.840 -0.443 0.000 0.745 476 L CB -0.875 40.746 42.059 -0.729 0.000 0.894 476 L HN 0.478 nan 8.230 nan 0.000 0.432 477 W N 0.954 122.242 121.300 -0.021 0.000 2.333 477 W HA -0.316 4.343 4.660 -0.000 0.000 0.316 477 W C 2.655 179.251 176.519 0.128 0.000 1.215 477 W CA 2.481 59.980 57.345 0.257 0.000 1.278 477 W CB -0.421 29.194 29.460 0.259 0.000 1.154 477 W HN 0.151 nan 8.180 nan 0.000 0.486 478 K N 0.670 120.954 120.400 -0.194 0.000 2.032 478 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 478 K C 2.124 178.567 176.600 -0.263 0.000 1.048 478 K CA 2.988 58.988 56.287 -0.478 0.000 0.927 478 K CB -0.993 31.413 32.500 -0.157 0.000 0.712 478 K HN 0.256 nan 8.250 nan 0.000 0.441 479 V N -1.155 118.708 119.914 -0.086 0.000 2.407 479 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 479 V C 2.184 178.311 176.094 0.054 0.000 1.055 479 V CA 1.967 64.291 62.300 0.039 0.000 1.049 479 V CB -1.186 30.697 31.823 0.099 0.000 0.662 479 V HN 0.422 nan 8.190 nan 0.000 0.455 480 C N 0.115 119.402 119.300 -0.021 0.000 2.446 480 C HA -0.037 4.422 4.460 -0.000 0.000 0.277 480 C C 2.868 177.740 174.990 -0.197 0.000 1.275 480 C CA 1.115 60.147 59.018 0.023 0.000 1.727 480 C CB -1.000 26.913 27.740 0.287 0.000 2.010 480 C HN 0.523 nan 8.230 nan 0.000 0.486 481 V N 0.965 120.722 119.914 -0.261 0.000 2.343 481 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 481 V C 2.336 178.317 176.094 -0.188 0.000 1.051 481 V CA 2.027 64.162 62.300 -0.275 0.000 1.036 481 V CB -0.816 30.716 31.823 -0.486 0.000 0.654 481 V HN 0.603 nan 8.190 nan 0.000 0.451 482 E N -0.645 119.476 120.200 -0.132 0.000 2.077 482 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 482 E C 2.214 178.821 176.600 0.012 0.000 0.989 482 E CA 1.700 58.089 56.400 -0.019 0.000 0.800 482 E CB -0.214 29.537 29.700 0.084 0.000 0.746 482 E HN 0.702 nan 8.360 nan 0.000 0.452 483 H N -0.919 118.154 119.070 0.005 0.000 2.326 483 H HA -0.107 4.448 4.556 -0.000 0.000 0.301 483 H C 2.041 177.127 175.328 -0.403 0.000 1.081 483 H CA 1.765 57.842 56.048 0.049 0.000 1.334 483 H CB -0.306 29.596 29.762 0.235 0.000 1.385 483 H HN 0.206 nan 8.280 nan 0.000 0.504 484 H N -0.270 118.272 119.070 -0.880 0.000 2.353 484 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 484 H C 1.875 176.985 175.328 -0.364 0.000 1.103 484 H CA 2.244 57.753 56.048 -0.898 0.000 1.293 484 H CB -0.166 29.186 29.762 -0.683 0.000 1.372 484 H HN 0.262 nan 8.280 nan 0.000 0.501 485 T N -0.388 113.980 114.554 -0.310 0.000 2.809 485 T HA -0.093 4.257 4.350 -0.000 0.000 0.260 485 T C 1.726 176.196 174.700 -0.383 0.000 1.039 485 T CA 1.037 62.953 62.100 -0.307 0.000 1.141 485 T CB -0.546 68.184 68.868 -0.230 0.000 0.869 485 T HN 0.317 nan 8.240 nan 0.000 0.437 486 F N 0.978 120.528 119.950 -0.667 0.000 2.134 486 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 486 F C 1.073 176.371 175.800 -0.838 0.000 1.097 486 F CA 1.213 58.602 58.000 -1.018 0.000 1.264 486 F CB -0.154 37.678 39.000 -1.947 0.000 1.001 486 F HN 0.095 nan 8.300 nan 0.000 0.479 487 F N 0.399 120.222 119.950 -0.212 0.000 2.641 487 F HA 0.281 4.808 4.527 -0.000 0.000 0.302 487 F C 1.337 177.076 175.800 -0.102 0.000 1.098 487 F CA -0.353 57.604 58.000 -0.072 0.000 1.318 487 F CB -0.792 38.322 39.000 0.191 0.000 1.035 487 F HN -0.282 nan 8.300 nan 0.000 0.551 488 R N 0.000 120.433 120.500 -0.111 0.000 2.786 488 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 488 R CA 0.000 56.026 56.100 -0.123 0.000 0.921 488 R CB 0.000 30.169 30.300 -0.219 0.000 0.687 488 R HN 0.000 nan 8.270 nan 0.000 0.535