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 1cy9_1_A DATA FIRST_RESID 214 DATA SEQUENCE FVPEEFWEVD ASTTTPSGEA LALQVTHQND KPFRPVNKEQ TQAAVSLLEK DATA SEQUENCE ARYSVLERED KPTTSKPGAP FITSTLQQAA STRLGFGVKK TMMMAQRLYE DATA SEQUENCE AGYITYMRTD STNLSQDAVN MVRGYISDNF GKKYLPESPN QYASXXXXXX DATA SEQUENCE XHEAIRPSDV NVMAESLKDM EADAQKLYQL IWRQFVACQM TPAKYDSTTL DATA SEQUENCE TVGAGDFRLK ARGRILRFDG WTKVMXXXXX XXXDRILPAV NKGDALTLVE DATA SEQUENCE LTPAQHFTKP 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 214 F HA 0.000 nan 4.527 nan 0.000 0.279 214 F C 0.000 175.818 175.800 0.030 0.000 0.967 214 F CA 0.000 58.014 58.000 0.023 0.000 1.383 214 F CB 0.000 39.014 39.000 0.024 0.000 1.145 215 V N 6.371 125.823 119.914 -0.770 0.000 2.350 215 V HA 0.435 4.556 4.120 0.002 0.000 0.285 215 V C -2.156 173.519 176.094 -0.699 0.000 1.014 215 V CA -1.722 60.288 62.300 -0.484 0.000 0.831 215 V CB 1.439 33.105 31.823 -0.262 0.000 1.000 215 V HN 0.579 nan 8.190 nan 0.000 0.433 216 P HA 0.091 nan 4.420 nan 0.000 0.265 216 P C -0.353 177.038 177.300 0.152 0.000 1.193 216 P CA 0.149 63.337 63.100 0.148 0.000 0.765 216 P CB 0.549 32.454 31.700 0.341 0.000 0.823 217 E N 2.592 122.907 120.200 0.192 0.000 2.134 217 E HA 0.109 4.460 4.350 0.002 0.000 0.278 217 E C -0.569 176.161 176.600 0.217 0.000 0.959 217 E CA -0.619 55.875 56.400 0.158 0.000 0.783 217 E CB 0.713 30.465 29.700 0.087 0.000 1.095 217 E HN 0.381 nan 8.360 nan 0.000 0.399 218 E N 4.848 125.093 120.200 0.076 0.000 2.289 218 E HA 0.257 4.608 4.350 0.002 0.000 0.278 218 E C -1.222 175.413 176.600 0.060 0.000 1.032 218 E CA -0.427 55.822 56.400 -0.251 0.000 0.854 218 E CB 0.441 29.972 29.700 -0.283 0.000 1.046 218 E HN 0.410 nan 8.360 nan 0.000 0.409 219 F N 1.990 121.807 119.950 -0.222 0.000 2.641 219 F HA 0.622 5.150 4.527 0.002 0.000 0.308 219 F C -2.042 173.754 175.800 -0.007 0.000 1.105 219 F CA -1.268 56.721 58.000 -0.018 0.000 0.964 219 F CB 0.635 39.604 39.000 -0.052 0.000 1.294 219 F HN 0.273 nan 8.300 nan 0.000 0.442 220 W N 1.314 122.565 121.300 -0.083 0.000 2.706 220 W HA 0.742 5.404 4.660 0.002 0.000 0.346 220 W C -0.822 175.708 176.519 0.019 0.000 1.071 220 W CA -0.536 56.757 57.345 -0.087 0.000 1.206 220 W CB 1.812 31.223 29.460 -0.081 0.000 1.413 220 W HN 0.577 nan 8.180 nan 0.000 0.542 221 E N 0.486 120.881 120.200 0.325 0.000 2.312 221 E HA 0.663 5.015 4.350 0.002 0.000 0.267 221 E C -1.544 175.280 176.600 0.373 0.000 0.894 221 E CA -1.044 55.544 56.400 0.313 0.000 0.773 221 E CB 2.806 32.618 29.700 0.187 0.000 1.241 221 E HN 0.081 nan 8.360 nan 0.000 0.432 222 V N 2.626 122.783 119.914 0.405 0.000 2.577 222 V HA 0.297 4.418 4.120 0.002 0.000 0.303 222 V C -0.953 175.247 176.094 0.177 0.000 1.042 222 V CA -0.874 61.603 62.300 0.296 0.000 0.872 222 V CB 1.860 33.868 31.823 0.309 0.000 0.998 222 V HN 0.626 nan 8.190 nan 0.000 0.423 223 D N 3.203 123.677 120.400 0.124 0.000 2.269 223 D HA 0.787 5.428 4.640 0.002 0.000 0.244 223 D C -0.276 176.050 176.300 0.043 0.000 0.992 223 D CA -0.216 53.832 54.000 0.081 0.000 0.894 223 D CB 2.589 43.432 40.800 0.073 0.000 1.248 223 D HN 0.715 nan 8.370 nan 0.000 0.468 224 A N 0.855 123.689 122.820 0.023 0.000 2.343 224 A HA 0.546 4.868 4.320 0.002 0.000 0.308 224 A C -0.494 177.061 177.584 -0.047 0.000 1.092 224 A CA -0.666 51.358 52.037 -0.022 0.000 0.751 224 A CB 1.128 20.118 19.000 -0.016 0.000 1.203 224 A HN 0.321 nan 8.150 nan 0.000 0.452 225 S N 1.533 117.191 115.700 -0.070 0.000 2.457 225 S HA 0.699 5.170 4.470 0.002 0.000 0.289 225 S C 0.440 174.966 174.600 -0.124 0.000 1.163 225 S CA -0.044 58.115 58.200 -0.069 0.000 1.078 225 S CB 0.964 64.135 63.200 -0.049 0.000 0.987 225 S HN 1.071 nan 8.310 nan 0.000 0.482 226 T N -0.432 114.053 114.554 -0.114 0.000 2.864 226 T HA 0.738 5.090 4.350 0.002 0.000 0.289 226 T C -0.490 174.158 174.700 -0.087 0.000 1.082 226 T CA -0.808 61.203 62.100 -0.148 0.000 1.009 226 T CB 1.872 70.632 68.868 -0.180 0.000 1.234 226 T HN 0.396 nan 8.240 nan 0.000 0.526 227 T N 1.245 115.751 114.554 -0.081 0.000 2.848 227 T HA 0.626 4.977 4.350 0.002 0.000 0.285 227 T C 0.297 174.977 174.700 -0.033 0.000 0.995 227 T CA -0.261 61.810 62.100 -0.047 0.000 0.970 227 T CB 1.039 69.881 68.868 -0.043 0.000 0.976 227 T HN 1.144 nan 8.240 nan 0.000 0.441 228 T N 3.401 117.944 114.554 -0.018 0.000 2.726 228 T HA 0.348 4.699 4.350 0.002 0.000 0.294 228 T C -1.655 173.042 174.700 -0.005 0.000 1.013 228 T CA -1.175 60.921 62.100 -0.006 0.000 0.996 228 T CB 0.181 69.048 68.868 -0.001 0.000 1.016 228 T HN 0.336 nan 8.240 nan 0.000 0.529 229 P HA -0.058 nan 4.420 nan 0.000 0.219 229 P C 1.698 178.998 177.300 -0.000 0.000 1.146 229 P CA 1.151 64.252 63.100 0.002 0.000 0.808 229 P CB -0.114 31.590 31.700 0.006 0.000 0.779 230 S N -2.367 113.333 115.700 0.000 0.000 2.496 230 S HA 0.218 4.689 4.470 0.002 0.000 0.224 230 S C 1.674 176.272 174.600 -0.003 0.000 0.996 230 S CA 0.649 58.849 58.200 -0.000 0.000 0.927 230 S CB -0.921 62.279 63.200 0.001 0.000 0.774 230 S HN 0.271 nan 8.310 nan 0.000 0.524 231 G N 0.731 109.528 108.800 -0.006 0.000 2.163 231 G HA2 -0.179 3.782 3.960 0.002 0.000 0.213 231 G HA3 -0.179 3.782 3.960 0.002 0.000 0.213 231 G C -0.343 174.551 174.900 -0.010 0.000 0.991 231 G CA -0.186 44.909 45.100 -0.009 0.000 0.653 231 G HN 0.577 nan 8.290 nan 0.000 0.518 232 E N 0.352 120.548 120.200 -0.007 0.000 2.349 232 E HA 0.594 4.945 4.350 0.002 0.000 0.265 232 E C 0.638 177.231 176.600 -0.011 0.000 1.064 232 E CA -0.032 56.364 56.400 -0.007 0.000 0.886 232 E CB 1.286 30.985 29.700 -0.002 0.000 1.036 232 E HN 0.599 nan 8.360 nan 0.000 0.413 233 A N 2.383 125.196 122.820 -0.011 0.000 2.363 233 A HA 0.399 4.720 4.320 0.002 0.000 0.270 233 A C -0.791 176.786 177.584 -0.011 0.000 1.121 233 A CA -0.322 51.706 52.037 -0.015 0.000 0.800 233 A CB 0.208 19.200 19.000 -0.013 0.000 1.052 233 A HN 0.369 nan 8.150 nan 0.000 0.493 234 L N 2.506 123.718 121.223 -0.017 0.000 2.441 234 L HA 0.692 5.033 4.340 0.002 0.000 0.270 234 L C -0.049 176.814 176.870 -0.011 0.000 0.973 234 L CA -0.099 54.736 54.840 -0.009 0.000 0.842 234 L CB 1.470 43.526 42.059 -0.005 0.000 1.239 234 L HN 0.835 nan 8.230 nan 0.000 0.406 235 A N 6.235 129.055 122.820 0.000 0.000 2.301 235 A HA 0.793 5.115 4.320 0.002 0.000 0.298 235 A C -0.947 176.649 177.584 0.020 0.000 1.185 235 A CA -0.365 51.675 52.037 0.005 0.000 0.830 235 A CB 0.268 19.274 19.000 0.010 0.000 1.112 235 A HN 0.740 nan 8.150 nan 0.000 0.508 236 L N 1.157 122.395 121.223 0.026 0.000 2.341 236 L HA 0.637 4.978 4.340 0.002 0.000 0.267 236 L C -0.240 176.666 176.870 0.060 0.000 1.009 236 L CA -0.868 54.002 54.840 0.049 0.000 0.819 236 L CB 2.149 44.248 42.059 0.067 0.000 1.323 236 L HN 0.803 nan 8.230 nan 0.000 0.425 237 Q N 0.918 120.763 119.800 0.074 0.000 2.331 237 Q HA 0.464 4.805 4.340 0.002 0.000 0.267 237 Q C -1.369 174.691 176.000 0.101 0.000 1.006 237 Q CA -0.559 55.299 55.803 0.092 0.000 0.818 237 Q CB 2.150 30.943 28.738 0.092 0.000 1.276 237 Q HN 0.407 nan 8.270 nan 0.000 0.450 238 V N 4.243 124.216 119.914 0.097 0.000 2.479 238 V HA 0.139 4.260 4.120 0.002 0.000 0.281 238 V C 1.096 177.280 176.094 0.149 0.000 1.031 238 V CA 0.969 63.292 62.300 0.039 0.000 1.038 238 V CB 0.610 32.300 31.823 -0.222 0.000 0.981 238 V HN 1.110 nan 8.190 nan 0.000 0.478 239 T N 0.884 115.526 114.554 0.147 0.000 2.999 239 T HA 0.224 4.575 4.350 0.002 0.000 0.247 239 T C 0.449 175.108 174.700 -0.068 0.000 1.012 239 T CA 0.166 62.329 62.100 0.106 0.000 1.048 239 T CB 0.167 69.132 68.868 0.163 0.000 1.020 239 T HN 0.645 nan 8.240 nan 0.000 0.478 240 H N 0.089 119.234 119.070 0.126 0.000 2.928 240 H HA 0.761 5.319 4.556 0.002 0.000 0.371 240 H C -1.132 174.191 175.328 -0.007 0.000 1.186 240 H CA -0.740 55.364 56.048 0.094 0.000 1.134 240 H CB 1.885 31.666 29.762 0.032 0.000 1.824 240 H HN 0.193 nan 8.280 nan 0.000 0.554 241 Q N 1.417 121.250 119.800 0.054 0.000 2.269 241 Q HA 0.272 4.614 4.340 0.002 0.000 0.263 241 Q C -1.065 174.829 176.000 -0.176 0.000 0.983 241 Q CA -0.545 55.072 55.803 -0.311 0.000 0.777 241 Q CB 0.648 29.213 28.738 -0.289 0.000 1.273 241 Q HN 0.937 nan 8.270 nan 0.000 0.440 242 N N 4.045 122.612 118.700 -0.222 0.000 2.756 242 N HA -0.193 4.548 4.740 0.002 0.000 0.248 242 N C -1.046 174.438 175.510 -0.044 0.000 1.062 242 N CA 0.664 53.639 53.050 -0.124 0.000 0.696 242 N CB -0.533 37.886 38.487 -0.113 0.000 0.946 242 N HN 0.865 nan 8.380 nan 0.000 0.548 243 D N -2.124 118.265 120.400 -0.019 0.000 3.070 243 D HA -0.193 4.448 4.640 0.002 0.000 0.220 243 D C -0.292 176.077 176.300 0.115 0.000 1.176 243 D CA 1.496 55.504 54.000 0.013 0.000 0.924 243 D CB -0.532 40.253 40.800 -0.025 0.000 1.124 243 D HN 0.619 nan 8.370 nan 0.000 0.411 244 K N 0.088 120.570 120.400 0.136 0.000 2.316 244 K HA 0.483 4.805 4.320 0.002 0.000 0.251 244 K C -2.734 173.938 176.600 0.120 0.000 0.934 244 K CA -1.891 54.472 56.287 0.127 0.000 0.802 244 K CB 1.922 34.451 32.500 0.049 0.000 1.171 244 K HN -0.257 nan 8.250 nan 0.000 0.426 245 P HA -0.130 nan 4.420 nan 0.000 0.260 245 P C -0.955 176.346 177.300 0.002 0.000 1.172 245 P CA 0.231 63.252 63.100 -0.131 0.000 0.760 245 P CB 0.133 31.774 31.700 -0.098 0.000 0.773 246 F N 5.481 125.353 119.950 -0.131 0.000 2.438 246 F HA 0.312 4.840 4.527 0.002 0.000 0.360 246 F C 0.829 176.648 175.800 0.031 0.000 1.118 246 F CA -0.113 57.884 58.000 -0.006 0.000 1.164 246 F CB 0.186 39.228 39.000 0.070 0.000 1.131 246 F HN 0.195 nan 8.300 nan 0.000 0.527 247 R N 7.688 127.920 120.500 -0.446 0.000 2.924 247 R HA 0.254 4.595 4.340 0.002 0.000 0.233 247 R C -2.843 173.285 176.300 -0.286 0.000 1.685 247 R CA -1.353 54.550 56.100 -0.328 0.000 1.462 247 R CB 0.452 30.674 30.300 -0.130 0.000 1.542 247 R HN 0.379 nan 8.270 nan 0.000 0.667 248 P HA -0.007 nan 4.420 nan 0.000 0.269 248 P C 0.577 177.861 177.300 -0.027 0.000 1.215 248 P CA -0.068 62.882 63.100 -0.251 0.000 0.780 248 P CB 1.343 32.844 31.700 -0.332 0.000 0.898 249 V N -1.866 118.033 119.914 -0.024 0.000 3.528 249 V HA 0.250 4.371 4.120 0.002 0.000 0.294 249 V C 0.437 176.590 176.094 0.099 0.000 1.404 249 V CA 0.050 62.409 62.300 0.098 0.000 1.065 249 V CB -1.021 30.833 31.823 0.051 0.000 0.904 249 V HN 0.759 nan 8.190 nan 0.000 0.435 250 N N -0.906 117.694 118.700 -0.166 0.000 2.825 250 N HA 0.254 4.995 4.740 0.002 0.000 0.253 250 N C 0.527 175.555 175.510 -0.804 0.000 1.426 250 N CA -0.406 52.510 53.050 -0.224 0.000 0.851 250 N CB 2.039 40.477 38.487 -0.082 0.000 1.470 250 N HN -0.063 nan 8.380 nan 0.000 0.517 251 K N 0.418 120.417 120.400 -0.668 0.000 2.063 251 K HA -0.200 4.122 4.320 0.002 0.000 0.208 251 K C 0.979 177.270 176.600 -0.515 0.000 1.048 251 K CA 2.108 57.884 56.287 -0.852 0.000 0.928 251 K CB -0.043 32.280 32.500 -0.295 0.000 0.713 251 K HN 0.524 nan 8.250 nan 0.000 0.442 252 E N 0.558 120.583 120.200 -0.291 0.000 2.077 252 E HA -0.204 4.147 4.350 0.002 0.000 0.193 252 E C 2.086 178.581 176.600 -0.174 0.000 0.989 252 E CA 1.313 57.606 56.400 -0.179 0.000 0.800 252 E CB -0.071 29.566 29.700 -0.105 0.000 0.746 252 E HN 0.389 nan 8.360 nan 0.000 0.452 253 Q N -0.050 119.621 119.800 -0.214 0.000 2.079 253 Q HA -0.138 4.204 4.340 0.002 0.000 0.200 253 Q C 1.802 177.722 176.000 -0.133 0.000 0.974 253 Q CA 1.832 57.546 55.803 -0.148 0.000 0.840 253 Q CB 0.033 28.674 28.738 -0.162 0.000 0.898 253 Q HN 0.264 nan 8.270 nan 0.000 0.430 254 T N 0.328 114.699 114.554 -0.304 0.000 2.777 254 T HA -0.201 4.150 4.350 0.002 0.000 0.266 254 T C 1.621 176.274 174.700 -0.079 0.000 1.040 254 T CA 1.443 63.426 62.100 -0.195 0.000 1.141 254 T CB -0.254 68.320 68.868 -0.488 0.000 0.868 254 T HN 0.270 nan 8.240 nan 0.000 0.444 255 Q N 1.543 121.252 119.800 -0.153 0.000 2.135 255 Q HA 0.003 4.344 4.340 0.002 0.000 0.204 255 Q C 2.246 178.235 176.000 -0.019 0.000 0.981 255 Q CA 1.857 57.615 55.803 -0.075 0.000 0.856 255 Q CB -0.723 27.961 28.738 -0.090 0.000 0.902 255 Q HN 0.505 nan 8.270 nan 0.000 0.425 256 A N 0.276 123.091 122.820 -0.008 0.000 1.877 256 A HA -0.046 4.275 4.320 0.002 0.000 0.216 256 A C 2.315 179.957 177.584 0.097 0.000 1.186 256 A CA 1.986 54.044 52.037 0.036 0.000 0.620 256 A CB -1.258 17.764 19.000 0.036 0.000 0.822 256 A HN 0.544 nan 8.150 nan 0.000 0.443 257 A N -0.645 122.272 122.820 0.161 0.000 1.902 257 A HA 0.007 4.328 4.320 0.002 0.000 0.217 257 A C 2.226 179.813 177.584 0.004 0.000 1.181 257 A CA 1.751 53.947 52.037 0.265 0.000 0.623 257 A CB -0.968 18.334 19.000 0.504 0.000 0.818 257 A HN 0.396 nan 8.150 nan 0.000 0.443 258 V N 0.052 119.968 119.914 0.003 0.000 2.332 258 V HA -0.237 3.884 4.120 0.002 0.000 0.248 258 V C 2.773 178.834 176.094 -0.055 0.000 1.055 258 V CA 2.335 64.603 62.300 -0.053 0.000 1.038 258 V CB -0.799 31.020 31.823 -0.006 0.000 0.651 258 V HN 0.567 nan 8.190 nan 0.000 0.450 259 S N -0.079 115.612 115.700 -0.016 0.000 2.383 259 S HA -0.115 4.356 4.470 0.002 0.000 0.229 259 S C 1.853 176.448 174.600 -0.008 0.000 1.030 259 S CA 1.453 59.649 58.200 -0.005 0.000 1.002 259 S CB -0.301 62.906 63.200 0.011 0.000 0.829 259 S HN 0.481 nan 8.310 nan 0.000 0.467 260 L N 0.648 121.869 121.223 -0.004 0.000 2.072 260 L HA -0.000 4.341 4.340 0.002 0.000 0.205 260 L C 2.163 178.970 176.870 -0.106 0.000 1.079 260 L CA 0.897 55.748 54.840 0.018 0.000 0.752 260 L CB -0.511 41.672 42.059 0.207 0.000 0.906 260 L HN 0.266 nan 8.230 nan 0.000 0.436 261 L N -0.347 120.691 121.223 -0.307 0.000 2.131 261 L HA -0.198 4.144 4.340 0.002 0.000 0.210 261 L C 2.424 179.278 176.870 -0.026 0.000 1.092 261 L CA 1.109 55.756 54.840 -0.322 0.000 0.759 261 L CB -0.425 41.372 42.059 -0.437 0.000 0.903 261 L HN 0.285 nan 8.230 nan 0.000 0.435 262 E N 0.145 120.330 120.200 -0.025 0.000 2.153 262 E HA -0.214 4.137 4.350 0.002 0.000 0.194 262 E C 1.863 178.493 176.600 0.049 0.000 0.988 262 E CA 1.076 57.488 56.400 0.020 0.000 0.811 262 E CB 0.123 29.823 29.700 -0.001 0.000 0.746 262 E HN 0.503 nan 8.360 nan 0.000 0.466 263 K N -0.009 120.412 120.400 0.035 0.000 2.354 263 K HA 0.229 4.551 4.320 0.002 0.000 0.194 263 K C 0.672 177.302 176.600 0.049 0.000 1.045 263 K CA 0.050 56.361 56.287 0.040 0.000 1.026 263 K CB 0.656 33.170 32.500 0.024 0.000 0.866 263 K HN -0.049 nan 8.250 nan 0.000 0.530 264 A N 2.215 125.050 122.820 0.026 0.000 2.492 264 A HA 0.115 4.436 4.320 0.002 0.000 0.236 264 A C 0.035 177.628 177.584 0.015 0.000 1.078 264 A CA -0.029 51.982 52.037 -0.044 0.000 0.773 264 A CB 0.149 19.020 19.000 -0.215 0.000 1.023 264 A HN 0.176 nan 8.150 nan 0.000 0.504 265 R N 0.617 121.096 120.500 -0.034 0.000 2.229 265 R HA 0.449 4.790 4.340 0.002 0.000 0.328 265 R C -1.906 174.385 176.300 -0.014 0.000 1.009 265 R CA -0.131 56.000 56.100 0.051 0.000 0.864 265 R CB -0.146 30.170 30.300 0.026 0.000 1.085 265 R HN 0.554 nan 8.270 nan 0.000 0.453 266 Y N 2.564 122.860 120.300 -0.007 0.000 2.326 266 Y HA 0.425 4.976 4.550 0.002 0.000 0.337 266 Y C 0.305 176.205 175.900 -0.001 0.000 1.023 266 Y CA -0.156 57.941 58.100 -0.005 0.000 1.143 266 Y CB 1.659 40.110 38.460 -0.014 0.000 1.183 266 Y HN 0.744 nan 8.280 nan 0.000 0.485 267 S N 0.712 116.478 115.700 0.109 0.000 2.546 267 S HA 0.657 5.128 4.470 0.002 0.000 0.274 267 S C -1.369 173.265 174.600 0.056 0.000 1.121 267 S CA -1.048 57.195 58.200 0.071 0.000 0.887 267 S CB 1.146 64.369 63.200 0.038 0.000 1.094 267 S HN 0.278 nan 8.310 nan 0.000 0.474 268 V N 3.871 123.813 119.914 0.047 0.000 2.439 268 V HA 0.167 4.289 4.120 0.002 0.000 0.271 268 V C 1.037 177.145 176.094 0.023 0.000 1.040 268 V CA -0.071 62.252 62.300 0.037 0.000 1.002 268 V CB 0.013 31.855 31.823 0.032 0.000 1.000 268 V HN 0.917 nan 8.190 nan 0.000 0.477 269 L N 2.667 123.900 121.223 0.018 0.000 2.145 269 L HA 0.265 4.606 4.340 0.002 0.000 0.201 269 L C 0.879 177.753 176.870 0.006 0.000 1.075 269 L CA 0.808 55.651 54.840 0.006 0.000 0.773 269 L CB 0.186 42.244 42.059 -0.002 0.000 0.936 269 L HN 0.662 nan 8.230 nan 0.000 0.451 270 E N -0.429 119.776 120.200 0.010 0.000 2.366 270 E HA 0.373 4.724 4.350 0.002 0.000 0.278 270 E C -1.181 175.427 176.600 0.014 0.000 0.923 270 E CA -0.648 55.757 56.400 0.009 0.000 0.761 270 E CB 1.676 31.379 29.700 0.004 0.000 1.231 270 E HN -0.034 nan 8.360 nan 0.000 0.443 271 R N 2.933 123.441 120.500 0.014 0.000 2.483 271 R HA 0.366 4.707 4.340 0.002 0.000 0.303 271 R C -1.250 175.059 176.300 0.015 0.000 0.987 271 R CA -0.461 55.649 56.100 0.016 0.000 0.881 271 R CB 1.181 31.491 30.300 0.016 0.000 1.177 271 R HN 0.656 nan 8.270 nan 0.000 0.451 272 E N 4.037 124.247 120.200 0.017 0.000 2.145 272 E HA 0.205 4.557 4.350 0.002 0.000 0.270 272 E C -1.290 175.322 176.600 0.019 0.000 0.906 272 E CA -0.693 55.717 56.400 0.016 0.000 0.761 272 E CB 1.304 31.013 29.700 0.016 0.000 1.116 272 E HN 0.522 nan 8.360 nan 0.000 0.408 273 D N 5.020 125.432 120.400 0.020 0.000 2.391 273 D HA 0.305 4.946 4.640 0.002 0.000 0.245 273 D C -0.721 175.594 176.300 0.026 0.000 1.069 273 D CA -0.432 53.582 54.000 0.024 0.000 0.831 273 D CB 1.712 42.525 40.800 0.023 0.000 1.204 273 D HN 0.465 nan 8.370 nan 0.000 0.503 274 K N 0.323 120.742 120.400 0.032 0.000 2.562 274 K HA 0.490 4.811 4.320 0.002 0.000 0.267 274 K C -3.363 173.267 176.600 0.049 0.000 0.938 274 K CA -1.574 54.734 56.287 0.035 0.000 0.840 274 K CB 2.752 35.270 32.500 0.030 0.000 1.390 274 K HN -0.006 nan 8.250 nan 0.000 0.428 275 P HA 0.109 nan 4.420 nan 0.000 0.278 275 P C -0.761 176.588 177.300 0.083 0.000 1.238 275 P CA -0.049 63.093 63.100 0.070 0.000 0.794 275 P CB 1.315 33.046 31.700 0.052 0.000 0.955 276 T N -1.879 112.751 114.554 0.126 0.000 2.883 276 T HA 0.696 5.048 4.350 0.002 0.000 0.296 276 T C -0.525 174.298 174.700 0.204 0.000 1.117 276 T CA -0.704 61.478 62.100 0.137 0.000 1.006 276 T CB 1.600 70.538 68.868 0.116 0.000 1.191 276 T HN 0.581 nan 8.240 nan 0.000 0.508 277 T N -1.185 113.482 114.554 0.188 0.000 2.903 277 T HA 0.740 5.091 4.350 0.002 0.000 0.299 277 T C -0.806 174.044 174.700 0.250 0.000 1.093 277 T CA -0.451 61.786 62.100 0.228 0.000 1.002 277 T CB 1.647 70.609 68.868 0.156 0.000 1.127 277 T HN 1.415 nan 8.240 nan 0.000 0.488 278 S N 2.311 118.218 115.700 0.345 0.000 2.605 278 S HA 0.631 5.103 4.470 0.002 0.000 0.308 278 S C -0.788 174.078 174.600 0.444 0.000 1.113 278 S CA -0.986 57.439 58.200 0.376 0.000 1.049 278 S CB 0.963 64.455 63.200 0.486 0.000 1.001 278 S HN 0.863 nan 8.310 nan 0.000 0.480 279 K N 3.150 123.674 120.400 0.206 0.000 2.098 279 K HA 0.552 4.873 4.320 0.002 0.000 0.261 279 K C -2.372 173.994 176.600 -0.390 0.000 0.987 279 K CA -2.172 54.126 56.287 0.018 0.000 0.916 279 K CB 0.627 33.123 32.500 -0.006 0.000 1.039 279 K HN 0.500 nan 8.250 nan 0.000 0.455 280 P HA 0.036 nan 4.420 nan 0.000 0.274 280 P C -0.222 176.692 177.300 -0.643 0.000 1.246 280 P CA -0.380 61.873 63.100 -1.412 0.000 0.795 280 P CB 0.653 31.704 31.700 -1.083 0.000 1.006 281 G N -0.064 108.323 108.800 -0.688 0.000 2.562 281 G HA2 0.476 4.438 3.960 0.002 0.000 0.275 281 G HA3 0.476 4.438 3.960 0.002 0.000 0.275 281 G C -0.186 174.283 174.900 -0.718 0.000 1.196 281 G CA -0.352 44.465 45.100 -0.472 0.000 0.908 281 G HN 0.677 nan 8.290 nan 0.000 0.524 282 A N 1.104 123.424 122.820 -0.833 0.000 2.386 282 A HA 0.591 4.913 4.320 0.002 0.000 0.246 282 A C -1.579 175.539 177.584 -0.777 0.000 1.089 282 A CA -0.838 50.413 52.037 -1.311 0.000 0.790 282 A CB 0.021 18.592 19.000 -0.716 0.000 1.042 282 A HN 0.572 nan 8.150 nan 0.000 0.497 283 P HA 0.189 nan 4.420 nan 0.000 0.272 283 P C -0.628 176.519 177.300 -0.255 0.000 1.230 283 P CA -0.091 62.785 63.100 -0.373 0.000 0.788 283 P CB 0.229 31.864 31.700 -0.107 0.000 0.949 284 F N 0.892 120.788 119.950 -0.090 0.000 2.553 284 F HA 0.146 4.675 4.527 0.002 0.000 0.356 284 F C 1.308 177.070 175.800 -0.064 0.000 1.142 284 F CA 0.202 58.156 58.000 -0.076 0.000 1.322 284 F CB -0.343 38.623 39.000 -0.057 0.000 1.126 284 F HN 0.183 nan 8.300 nan 0.000 0.599 285 I N -2.259 118.426 120.570 0.191 0.000 3.108 285 I HA 0.471 4.642 4.170 0.002 0.000 0.312 285 I C 0.801 176.929 176.117 0.019 0.000 1.095 285 I CA -0.839 60.504 61.300 0.071 0.000 1.000 285 I CB 1.551 39.580 38.000 0.048 0.000 1.229 285 I HN 0.431 nan 8.210 nan 0.000 0.454 286 T N 1.256 115.789 114.554 -0.035 0.000 2.624 286 T HA -0.213 4.138 4.350 0.002 0.000 0.268 286 T C 1.912 176.569 174.700 -0.071 0.000 1.041 286 T CA 2.604 64.656 62.100 -0.080 0.000 1.159 286 T CB -0.537 68.272 68.868 -0.097 0.000 0.863 286 T HN 0.870 nan 8.240 nan 0.000 0.434 287 S N 1.817 117.495 115.700 -0.036 0.000 2.368 287 S HA -0.166 4.305 4.470 0.002 0.000 0.225 287 S C 2.309 176.891 174.600 -0.030 0.000 1.030 287 S CA 1.763 59.945 58.200 -0.030 0.000 0.999 287 S CB -1.227 61.967 63.200 -0.010 0.000 0.844 287 S HN 0.738 nan 8.310 nan 0.000 0.459 288 T N 0.176 114.735 114.554 0.009 0.000 2.951 288 T HA 0.121 4.472 4.350 0.002 0.000 0.268 288 T C 1.701 176.339 174.700 -0.103 0.000 1.073 288 T CA 0.861 62.997 62.100 0.059 0.000 1.134 288 T CB -0.586 68.406 68.868 0.207 0.000 0.884 288 T HN 0.265 nan 8.240 nan 0.000 0.479 289 L N 1.196 122.227 121.223 -0.319 0.000 2.056 289 L HA 0.071 4.413 4.340 0.002 0.000 0.207 289 L C 2.629 179.251 176.870 -0.414 0.000 1.078 289 L CA 1.637 55.997 54.840 -0.800 0.000 0.749 289 L CB -0.922 40.789 42.059 -0.579 0.000 0.901 289 L HN 0.246 nan 8.230 nan 0.000 0.433 290 Q N -0.933 118.739 119.800 -0.213 0.000 2.084 290 Q HA -0.253 4.088 4.340 0.002 0.000 0.202 290 Q C 2.241 178.186 176.000 -0.092 0.000 0.978 290 Q CA 2.073 57.806 55.803 -0.118 0.000 0.844 290 Q CB -0.194 28.498 28.738 -0.076 0.000 0.898 290 Q HN 0.651 nan 8.270 nan 0.000 0.426 291 Q N -0.052 119.699 119.800 -0.082 0.000 2.084 291 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 291 Q C 2.104 178.076 176.000 -0.046 0.000 0.978 291 Q CA 1.371 57.148 55.803 -0.043 0.000 0.844 291 Q CB -0.176 28.554 28.738 -0.012 0.000 0.898 291 Q HN 0.380 nan 8.270 nan 0.000 0.426 292 A N 0.912 123.688 122.820 -0.074 0.000 1.898 292 A HA -0.057 4.265 4.320 0.002 0.000 0.216 292 A C 2.269 179.799 177.584 -0.090 0.000 1.181 292 A CA 1.433 53.448 52.037 -0.037 0.000 0.620 292 A CB -0.737 18.287 19.000 0.040 0.000 0.819 292 A HN 0.385 nan 8.150 nan 0.000 0.442 293 A N -0.760 121.973 122.820 -0.145 0.000 1.969 293 A HA -0.067 4.255 4.320 0.002 0.000 0.218 293 A C 2.442 179.945 177.584 -0.134 0.000 1.169 293 A CA 2.090 54.055 52.037 -0.120 0.000 0.635 293 A CB -0.752 18.262 19.000 0.024 0.000 0.810 293 A HN 0.567 nan 8.150 nan 0.000 0.445 294 S N -1.075 114.585 115.700 -0.066 0.000 2.345 294 S HA -0.118 4.353 4.470 0.002 0.000 0.219 294 S C 2.090 176.648 174.600 -0.070 0.000 1.031 294 S CA 2.115 60.288 58.200 -0.046 0.000 0.984 294 S CB -0.576 62.611 63.200 -0.021 0.000 0.874 294 S HN 0.563 nan 8.310 nan 0.000 0.451 295 T N 2.045 116.566 114.554 -0.055 0.000 2.737 295 T HA 0.054 4.405 4.350 0.002 0.000 0.265 295 T C 2.057 176.722 174.700 -0.058 0.000 1.038 295 T CA 0.941 63.017 62.100 -0.041 0.000 1.144 295 T CB -0.157 68.704 68.868 -0.012 0.000 0.866 295 T HN 0.329 nan 8.240 nan 0.000 0.434 296 R N 0.194 120.649 120.500 -0.075 0.000 2.100 296 R HA 0.232 4.573 4.340 0.002 0.000 0.220 296 R C 1.978 178.174 176.300 -0.174 0.000 1.091 296 R CA 0.772 56.821 56.100 -0.085 0.000 0.986 296 R CB -0.065 30.211 30.300 -0.040 0.000 0.888 296 R HN 0.358 nan 8.270 nan 0.000 0.444 297 L N -1.348 119.681 121.223 -0.323 0.000 2.701 297 L HA 0.311 4.653 4.340 0.002 0.000 0.238 297 L C 0.916 177.428 176.870 -0.598 0.000 1.106 297 L CA 0.299 54.781 54.840 -0.596 0.000 0.898 297 L CB 0.665 42.032 42.059 -1.152 0.000 1.188 297 L HN 0.362 nan 8.230 nan 0.000 0.508 298 G N 0.664 109.263 108.800 -0.335 0.000 2.147 298 G HA2 -0.278 3.684 3.960 0.002 0.000 0.244 298 G HA3 -0.278 3.684 3.960 0.002 0.000 0.244 298 G C -0.103 174.812 174.900 0.025 0.000 1.005 298 G CA -0.276 44.743 45.100 -0.135 0.000 0.713 298 G HN 0.107 nan 8.290 nan 0.000 0.515 299 F N 1.249 121.186 119.950 -0.022 0.000 2.394 299 F HA 0.639 5.168 4.527 0.004 0.000 0.340 299 F C 1.270 177.050 175.800 -0.033 0.000 1.105 299 F CA -1.104 56.880 58.000 -0.027 0.000 1.124 299 F CB 0.876 39.857 39.000 -0.032 0.000 1.145 299 F HN 0.195 nan 8.300 nan 0.000 0.505 300 G N 1.517 110.419 108.800 0.169 0.000 2.634 300 G HA2 0.347 4.309 3.960 0.002 0.000 0.255 300 G HA3 0.347 4.309 3.960 0.002 0.000 0.255 300 G C 0.839 175.767 174.900 0.048 0.000 1.205 300 G CA -0.647 44.495 45.100 0.071 0.000 0.884 300 G HN 0.510 nan 8.290 nan 0.000 0.549 301 V N 1.374 121.296 119.914 0.014 0.000 2.287 301 V HA -0.171 3.950 4.120 0.002 0.000 0.248 301 V C 2.982 179.064 176.094 -0.021 0.000 1.053 301 V CA 2.335 64.632 62.300 -0.006 0.000 1.027 301 V CB -0.436 31.377 31.823 -0.017 0.000 0.646 301 V HN 0.824 nan 8.190 nan 0.000 0.447 302 K N 1.369 121.756 120.400 -0.022 0.000 2.097 302 K HA -0.220 4.101 4.320 0.002 0.000 0.205 302 K C 1.985 178.555 176.600 -0.050 0.000 1.050 302 K CA 1.810 58.077 56.287 -0.033 0.000 0.938 302 K CB -0.552 31.933 32.500 -0.027 0.000 0.718 302 K HN 0.459 nan 8.250 nan 0.000 0.442 303 K N 1.062 121.426 120.400 -0.059 0.000 2.057 303 K HA -0.063 4.259 4.320 0.002 0.000 0.206 303 K C 1.894 178.402 176.600 -0.154 0.000 1.050 303 K CA 1.562 57.777 56.287 -0.120 0.000 0.935 303 K CB -0.119 32.287 32.500 -0.156 0.000 0.715 303 K HN 0.131 nan 8.250 nan 0.000 0.439 304 T N 1.456 115.956 114.554 -0.090 0.000 2.746 304 T HA -0.124 4.227 4.350 0.002 0.000 0.267 304 T C 1.743 176.404 174.700 -0.066 0.000 1.039 304 T CA 1.363 63.429 62.100 -0.057 0.000 1.142 304 T CB -0.044 68.840 68.868 0.027 0.000 0.866 304 T HN 0.182 nan 8.240 nan 0.000 0.444 305 M N 1.053 120.615 119.600 -0.063 0.000 2.229 305 M HA 0.069 4.550 4.480 0.002 0.000 0.264 305 M C 2.359 178.628 176.300 -0.052 0.000 1.063 305 M CA 1.195 56.456 55.300 -0.064 0.000 1.114 305 M CB -1.219 31.343 32.600 -0.064 0.000 1.387 305 M HN 0.430 nan 8.290 nan 0.000 0.420 306 M N -0.350 119.216 119.600 -0.057 0.000 2.132 306 M HA -0.096 4.385 4.480 0.002 0.000 0.263 306 M C 1.968 178.245 176.300 -0.039 0.000 1.065 306 M CA 1.938 57.211 55.300 -0.044 0.000 1.122 306 M CB -0.759 31.806 32.600 -0.057 0.000 1.365 306 M HN 0.107 nan 8.290 nan 0.000 0.411 307 M N 0.306 119.864 119.600 -0.071 0.000 2.132 307 M HA 0.009 4.490 4.480 0.002 0.000 0.263 307 M C 2.434 178.742 176.300 0.013 0.000 1.065 307 M CA 1.580 56.849 55.300 -0.052 0.000 1.122 307 M CB -0.632 31.894 32.600 -0.123 0.000 1.365 307 M HN 0.606 nan 8.290 nan 0.000 0.411 308 A N -0.143 122.680 122.820 0.005 0.000 1.933 308 A HA -0.242 4.080 4.320 0.002 0.000 0.218 308 A C 1.992 179.623 177.584 0.079 0.000 1.175 308 A CA 1.815 53.874 52.037 0.037 0.000 0.628 308 A CB -0.817 18.168 19.000 -0.024 0.000 0.814 308 A HN 0.580 nan 8.150 nan 0.000 0.444 309 Q N -0.530 119.301 119.800 0.053 0.000 2.124 309 Q HA -0.182 4.160 4.340 0.002 0.000 0.202 309 Q C 2.246 178.335 176.000 0.148 0.000 0.977 309 Q CA 1.555 57.428 55.803 0.116 0.000 0.850 309 Q CB -0.075 28.706 28.738 0.071 0.000 0.901 309 Q HN 0.679 nan 8.270 nan 0.000 0.429 310 R N -0.218 120.336 120.500 0.091 0.000 2.092 310 R HA -0.063 4.278 4.340 0.002 0.000 0.231 310 R C 2.372 178.745 176.300 0.123 0.000 1.119 310 R CA 1.125 57.273 56.100 0.080 0.000 0.970 310 R CB -0.176 30.154 30.300 0.050 0.000 0.864 310 R HN 0.298 nan 8.270 nan 0.000 0.440 311 L N -0.585 120.744 121.223 0.177 0.000 2.083 311 L HA -0.210 4.131 4.340 0.002 0.000 0.209 311 L C 2.379 179.402 176.870 0.255 0.000 1.083 311 L CA 1.158 56.166 54.840 0.280 0.000 0.752 311 L CB -0.460 41.780 42.059 0.302 0.000 0.899 311 L HN 0.212 nan 8.230 nan 0.000 0.433 312 Y N 1.183 121.543 120.300 0.100 0.000 2.163 312 Y HA -0.214 4.332 4.550 -0.006 0.000 0.288 312 Y C 2.381 178.297 175.900 0.028 0.000 1.136 312 Y CA 1.506 59.650 58.100 0.073 0.000 1.147 312 Y CB -0.220 38.286 38.460 0.077 0.000 0.987 312 Y HN 0.180 nan 8.280 nan 0.000 0.509 313 E N -0.170 119.944 120.200 -0.143 0.000 2.268 313 E HA -0.111 4.240 4.350 0.002 0.000 0.195 313 E C 1.997 178.446 176.600 -0.251 0.000 0.995 313 E CA 0.748 56.992 56.400 -0.261 0.000 0.836 313 E CB -0.190 29.461 29.700 -0.082 0.000 0.763 313 E HN 0.546 nan 8.360 nan 0.000 0.491 314 A N 0.182 122.874 122.820 -0.214 0.000 2.218 314 A HA 0.275 4.596 4.320 0.002 0.000 0.209 314 A C 1.752 178.993 177.584 -0.571 0.000 1.168 314 A CA 0.744 52.571 52.037 -0.350 0.000 0.804 314 A CB -0.088 18.735 19.000 -0.295 0.000 0.834 314 A HN 0.311 nan 8.150 nan 0.000 0.482 315 G N -2.270 106.289 108.800 -0.401 0.000 2.141 315 G HA2 -0.327 3.634 3.960 0.002 0.000 0.242 315 G HA3 -0.327 3.634 3.960 0.002 0.000 0.242 315 G C 0.522 175.313 174.900 -0.182 0.000 0.982 315 G CA 0.622 45.537 45.100 -0.309 0.000 0.662 315 G HN 0.445 nan 8.290 nan 0.000 0.527 316 Y N 0.207 120.540 120.300 0.055 0.000 2.420 316 Y HA 0.382 4.935 4.550 0.004 0.000 0.292 316 Y C 1.962 178.023 175.900 0.269 0.000 1.119 316 Y CA 0.872 59.048 58.100 0.126 0.000 1.229 316 Y CB 0.054 38.540 38.460 0.043 0.000 1.026 316 Y HN 0.681 nan 8.280 nan 0.000 0.554 317 I N -3.489 117.307 120.570 0.378 0.000 3.145 317 I HA 0.601 4.772 4.170 0.002 0.000 0.313 317 I C 0.108 176.398 176.117 0.289 0.000 1.122 317 I CA -1.288 60.186 61.300 0.290 0.000 0.987 317 I CB 1.926 40.080 38.000 0.258 0.000 1.236 317 I HN -0.132 nan 8.210 nan 0.000 0.453 318 T N -0.538 114.121 114.554 0.176 0.000 2.754 318 T HA 0.243 4.594 4.350 0.002 0.000 0.286 318 T C -0.132 174.618 174.700 0.082 0.000 0.997 318 T CA -0.114 62.097 62.100 0.185 0.000 0.982 318 T CB 0.413 69.320 68.868 0.064 0.000 1.027 318 T HN 0.535 nan 8.240 nan 0.000 0.529 319 Y N 2.866 123.003 120.300 -0.271 0.000 2.881 319 Y HA 0.055 4.606 4.550 0.001 0.000 0.335 319 Y C 1.633 177.280 175.900 -0.423 0.000 1.263 319 Y CA -0.881 56.750 58.100 -0.781 0.000 1.572 319 Y CB 0.373 38.495 38.460 -0.563 0.000 1.237 319 Y HN 0.638 nan 8.280 nan 0.000 0.568 320 M N 4.352 123.403 119.600 -0.915 0.000 2.561 320 M HA 0.241 4.723 4.480 0.002 0.000 0.238 320 M C -0.522 175.408 176.300 -0.618 0.000 1.131 320 M CA 0.983 55.935 55.300 -0.580 0.000 1.046 320 M CB -0.239 32.147 32.600 -0.356 0.000 1.532 320 M HN 0.394 nan 8.290 nan 0.000 0.497 321 R N 1.704 121.591 120.500 -1.022 0.000 2.287 321 R HA 0.577 4.918 4.340 0.002 0.000 0.316 321 R C -0.876 175.267 176.300 -0.262 0.000 1.050 321 R CA 0.148 55.913 56.100 -0.558 0.000 0.983 321 R CB 0.928 30.922 30.300 -0.510 0.000 1.140 321 R HN 0.313 nan 8.270 nan 0.000 0.528 322 T N 0.136 114.619 114.554 -0.117 0.000 2.885 322 T HA 0.207 4.559 4.350 0.002 0.000 0.322 322 T C -0.783 173.941 174.700 0.041 0.000 1.387 322 T CA -0.604 61.511 62.100 0.025 0.000 1.041 322 T CB 1.313 70.201 68.868 0.033 0.000 1.287 322 T HN 0.556 nan 8.240 nan 0.000 0.491 323 D N 1.043 121.497 120.400 0.090 0.000 2.513 323 D HA 0.231 4.872 4.640 0.002 0.000 0.222 323 D C 0.168 176.502 176.300 0.057 0.000 1.210 323 D CA -0.250 53.784 54.000 0.057 0.000 0.825 323 D CB 0.380 41.208 40.800 0.048 0.000 1.037 323 D HN 0.298 nan 8.370 nan 0.000 0.506 324 S N 0.000 115.748 115.700 0.079 0.000 2.475 324 S HA 0.407 4.878 4.470 0.002 0.000 0.298 324 S C 0.961 175.600 174.600 0.064 0.000 1.119 324 S CA -0.300 57.941 58.200 0.070 0.000 1.085 324 S CB 1.328 64.582 63.200 0.090 0.000 1.028 324 S HN 0.179 nan 8.310 nan 0.000 0.489 325 T N 1.455 116.043 114.554 0.057 0.000 3.144 325 T HA 0.208 4.559 4.350 0.002 0.000 0.249 325 T C 0.428 175.175 174.700 0.078 0.000 1.089 325 T CA -0.388 61.742 62.100 0.049 0.000 0.989 325 T CB -0.565 68.328 68.868 0.042 0.000 0.992 325 T HN 0.490 nan 8.240 nan 0.000 0.540 326 N N 1.899 120.648 118.700 0.082 0.000 2.395 326 N HA 0.318 5.059 4.740 0.002 0.000 0.246 326 N C -0.676 174.893 175.510 0.097 0.000 1.246 326 N CA 0.062 53.164 53.050 0.088 0.000 0.879 326 N CB 0.441 38.973 38.487 0.076 0.000 1.098 326 N HN 0.412 nan 8.380 nan 0.000 0.444 327 L N 0.689 121.977 121.223 0.109 0.000 2.385 327 L HA 0.338 4.679 4.340 0.002 0.000 0.273 327 L C 0.468 177.402 176.870 0.106 0.000 0.990 327 L CA -0.889 54.028 54.840 0.129 0.000 0.821 327 L CB 1.796 43.967 42.059 0.186 0.000 1.279 327 L HN 0.556 nan 8.230 nan 0.000 0.412 328 S N 0.859 116.617 115.700 0.097 0.000 2.589 328 S HA 0.028 4.499 4.470 0.002 0.000 0.265 328 S C 0.705 175.356 174.600 0.085 0.000 1.342 328 S CA -0.258 57.990 58.200 0.080 0.000 1.005 328 S CB 1.464 64.706 63.200 0.070 0.000 0.909 328 S HN 0.695 nan 8.310 nan 0.000 0.555 329 Q N 0.747 120.588 119.800 0.068 0.000 2.124 329 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 329 Q C 1.298 177.342 176.000 0.073 0.000 0.977 329 Q CA 2.219 58.060 55.803 0.063 0.000 0.850 329 Q CB -0.581 28.186 28.738 0.049 0.000 0.901 329 Q HN 0.835 nan 8.270 nan 0.000 0.429 330 D N -0.464 119.980 120.400 0.073 0.000 2.117 330 D HA -0.135 4.506 4.640 0.002 0.000 0.197 330 D C 1.590 177.956 176.300 0.110 0.000 0.987 330 D CA 1.568 55.616 54.000 0.080 0.000 0.829 330 D CB -0.350 40.491 40.800 0.069 0.000 0.961 330 D HN 0.406 nan 8.370 nan 0.000 0.460 331 A N 0.467 123.365 122.820 0.130 0.000 1.930 331 A HA -0.114 4.207 4.320 0.002 0.000 0.217 331 A C 2.525 180.260 177.584 0.251 0.000 1.175 331 A CA 1.091 53.257 52.037 0.215 0.000 0.627 331 A CB -0.601 18.524 19.000 0.209 0.000 0.815 331 A HN 0.149 nan 8.150 nan 0.000 0.443 332 V N 0.903 120.913 119.914 0.160 0.000 2.358 332 V HA -0.231 3.890 4.120 0.002 0.000 0.246 332 V C 2.272 178.411 176.094 0.075 0.000 1.047 332 V CA 2.034 64.391 62.300 0.095 0.000 1.035 332 V CB -0.968 30.897 31.823 0.069 0.000 0.658 332 V HN 0.533 nan 8.190 nan 0.000 0.452 333 N N -0.042 118.708 118.700 0.083 0.000 2.104 333 N HA -0.200 4.541 4.740 0.002 0.000 0.190 333 N C 1.776 177.342 175.510 0.093 0.000 1.024 333 N CA 1.972 55.067 53.050 0.075 0.000 0.853 333 N CB -0.456 38.073 38.487 0.070 0.000 1.008 333 N HN 0.512 nan 8.380 nan 0.000 0.424 334 M N 0.256 119.929 119.600 0.122 0.000 2.067 334 M HA -0.118 4.363 4.480 0.002 0.000 0.260 334 M C 2.011 178.407 176.300 0.159 0.000 1.069 334 M CA 1.495 56.886 55.300 0.152 0.000 1.117 334 M CB -0.154 32.556 32.600 0.183 0.000 1.334 334 M HN -0.011 nan 8.290 nan 0.000 0.407 335 V N 0.394 120.376 119.914 0.114 0.000 2.548 335 V HA -0.188 3.933 4.120 0.002 0.000 0.249 335 V C 2.222 178.343 176.094 0.045 0.000 1.055 335 V CA 1.715 64.011 62.300 -0.006 0.000 1.065 335 V CB -0.536 31.028 31.823 -0.431 0.000 0.681 335 V HN 0.524 nan 8.190 nan 0.000 0.462 336 R N -0.107 120.417 120.500 0.040 0.000 2.115 336 R HA -0.059 4.282 4.340 0.002 0.000 0.230 336 R C 2.306 178.658 176.300 0.088 0.000 1.111 336 R CA 1.311 57.447 56.100 0.061 0.000 0.976 336 R CB -0.741 29.586 30.300 0.045 0.000 0.870 336 R HN 0.618 nan 8.270 nan 0.000 0.445 337 G N -0.150 108.707 108.800 0.096 0.000 2.402 337 G HA2 -0.313 3.648 3.960 0.002 0.000 0.216 337 G HA3 -0.313 3.648 3.960 0.002 0.000 0.216 337 G C 1.219 176.170 174.900 0.086 0.000 1.162 337 G CA 0.404 45.555 45.100 0.085 0.000 0.777 337 G HN 0.332 nan 8.290 nan 0.000 0.539 338 Y N 1.177 121.487 120.300 0.017 0.000 2.181 338 Y HA -0.063 4.488 4.550 0.003 0.000 0.288 338 Y C 2.562 178.421 175.900 -0.069 0.000 1.146 338 Y CA 1.377 59.472 58.100 -0.008 0.000 1.164 338 Y CB -0.090 38.388 38.460 0.030 0.000 0.982 338 Y HN 0.177 nan 8.280 nan 0.000 0.515 339 I N -0.953 119.712 120.570 0.159 0.000 2.226 339 I HA -0.329 3.843 4.170 0.002 0.000 0.245 339 I C 2.409 178.566 176.117 0.066 0.000 1.100 339 I CA 1.556 62.979 61.300 0.206 0.000 1.374 339 I CB -0.511 37.678 38.000 0.314 0.000 1.057 339 I HN 0.107 nan 8.210 nan 0.000 0.413 340 S N 0.327 116.055 115.700 0.046 0.000 2.382 340 S HA -0.180 4.291 4.470 0.002 0.000 0.228 340 S C 1.559 176.129 174.600 -0.050 0.000 1.027 340 S CA 1.387 59.606 58.200 0.031 0.000 0.991 340 S CB -0.262 62.959 63.200 0.034 0.000 0.823 340 S HN 0.432 nan 8.310 nan 0.000 0.469 341 D N 1.127 121.442 120.400 -0.142 0.000 2.162 341 D HA 0.060 4.701 4.640 0.002 0.000 0.203 341 D C 1.568 177.674 176.300 -0.322 0.000 0.967 341 D CA 0.783 54.662 54.000 -0.201 0.000 0.840 341 D CB -0.233 40.438 40.800 -0.214 0.000 0.972 341 D HN 0.316 nan 8.370 nan 0.000 0.482 342 N N -0.942 117.407 118.700 -0.583 0.000 2.322 342 N HA 0.045 4.786 4.740 0.002 0.000 0.181 342 N C 0.646 175.682 175.510 -0.790 0.000 1.088 342 N CA 0.239 52.806 53.050 -0.806 0.000 0.885 342 N CB 0.592 38.265 38.487 -1.357 0.000 1.013 342 N HN 0.133 nan 8.380 nan 0.000 0.472 343 F N 0.169 120.036 119.950 -0.138 0.000 2.619 343 F HA 0.397 4.925 4.527 0.002 0.000 0.281 343 F C 1.338 177.135 175.800 -0.004 0.000 1.065 343 F CA 0.172 58.050 58.000 -0.203 0.000 1.304 343 F CB 0.122 38.925 39.000 -0.327 0.000 1.059 343 F HN -0.103 nan 8.300 nan 0.000 0.648 344 G N 0.764 109.727 108.800 0.272 0.000 2.484 344 G HA2 -0.069 3.892 3.960 0.002 0.000 0.685 344 G HA3 -0.069 3.892 3.960 0.002 0.000 0.685 344 G C 0.285 175.381 174.900 0.325 0.000 1.294 344 G CA -0.655 44.625 45.100 0.300 0.000 0.879 344 G HN -0.130 nan 8.290 nan 0.000 0.646 345 K N 0.503 121.014 120.400 0.186 0.000 2.113 345 K HA -0.159 4.162 4.320 0.002 0.000 0.208 345 K C 2.448 179.103 176.600 0.092 0.000 1.047 345 K CA 2.073 58.432 56.287 0.119 0.000 0.928 345 K CB -0.291 32.242 32.500 0.056 0.000 0.716 345 K HN 0.810 nan 8.250 nan 0.000 0.446 346 K N -0.394 120.036 120.400 0.050 0.000 2.439 346 K HA -0.082 4.239 4.320 0.002 0.000 0.197 346 K C 1.121 177.643 176.600 -0.130 0.000 1.041 346 K CA 1.032 57.228 56.287 -0.151 0.000 0.970 346 K CB -0.184 32.092 32.500 -0.374 0.000 0.773 346 K HN 0.105 nan 8.250 nan 0.000 0.479 347 Y N 0.642 121.080 120.300 0.230 0.000 2.457 347 Y HA 0.229 4.780 4.550 0.002 0.000 0.263 347 Y C 0.202 176.205 175.900 0.171 0.000 1.164 347 Y CA -0.654 57.597 58.100 0.251 0.000 1.274 347 Y CB 0.592 39.190 38.460 0.229 0.000 1.097 347 Y HN 0.015 nan 8.280 nan 0.000 0.523 348 L N 2.354 123.711 121.223 0.223 0.000 2.280 348 L HA 0.538 4.879 4.340 0.002 0.000 0.287 348 L C -2.736 174.182 176.870 0.080 0.000 1.023 348 L CA -2.346 52.583 54.840 0.148 0.000 0.819 348 L CB 0.782 42.919 42.059 0.131 0.000 1.212 348 L HN -0.219 nan 8.230 nan 0.000 0.420 349 P HA 0.125 nan 4.420 nan 0.000 0.269 349 P C 0.063 177.373 177.300 0.016 0.000 1.215 349 P CA -0.221 62.896 63.100 0.029 0.000 0.780 349 P CB 0.610 32.321 31.700 0.018 0.000 0.898 350 E N -0.213 119.988 120.200 0.002 0.000 2.110 350 E HA -0.048 4.303 4.350 0.002 0.000 0.193 350 E C 0.238 176.837 176.600 -0.001 0.000 0.988 350 E CA 1.392 57.791 56.400 -0.001 0.000 0.804 350 E CB -0.218 29.476 29.700 -0.009 0.000 0.745 350 E HN 0.342 nan 8.360 nan 0.000 0.458 351 S N 0.504 116.199 115.700 -0.008 0.000 2.568 351 S HA 0.479 4.950 4.470 0.002 0.000 0.293 351 S C -2.594 171.996 174.600 -0.017 0.000 1.089 351 S CA -1.359 56.834 58.200 -0.012 0.000 0.945 351 S CB 2.117 65.304 63.200 -0.020 0.000 1.077 351 S HN -0.144 nan 8.310 nan 0.000 0.485 352 P HA 0.147 nan 4.420 nan 0.000 0.267 352 P C -0.757 176.511 177.300 -0.054 0.000 1.200 352 P CA -0.233 62.856 63.100 -0.018 0.000 0.772 352 P CB 0.299 31.998 31.700 -0.003 0.000 0.855 353 N N 2.544 121.205 118.700 -0.066 0.000 2.520 353 N HA 0.098 4.839 4.740 0.002 0.000 0.273 353 N C 0.035 175.386 175.510 -0.265 0.000 1.155 353 N CA 0.100 53.039 53.050 -0.185 0.000 0.967 353 N CB 0.276 38.666 38.487 -0.162 0.000 1.092 353 N HN 0.363 nan 8.380 nan 0.000 0.457 354 Q N 1.587 121.132 119.800 -0.426 0.000 2.301 354 Q HA 0.463 4.804 4.340 0.002 0.000 0.267 354 Q C -0.956 174.639 176.000 -0.675 0.000 1.035 354 Q CA -0.429 55.168 55.803 -0.343 0.000 0.856 354 Q CB 1.640 30.273 28.738 -0.175 0.000 1.337 354 Q HN 0.505 nan 8.270 nan 0.000 0.450 355 Y N -0.917 119.362 120.300 -0.034 0.000 2.545 355 Y HA 0.576 5.128 4.550 0.002 0.000 0.348 355 Y C 0.083 175.969 175.900 -0.025 0.000 1.002 355 Y CA -1.127 56.950 58.100 -0.039 0.000 1.039 355 Y CB 1.716 40.146 38.460 -0.051 0.000 1.271 355 Y HN 0.667 nan 8.280 nan 0.000 0.467 356 A N 1.342 124.242 122.820 0.133 0.000 2.445 356 A HA 0.556 4.877 4.320 0.002 0.000 0.242 356 A C 0.181 177.812 177.584 0.078 0.000 1.075 356 A CA 0.361 52.441 52.037 0.071 0.000 0.777 356 A CB 0.441 19.472 19.000 0.051 0.000 1.013 356 A HN 0.605 nan 8.150 nan 0.000 0.493 366 E N 0.233 120.537 120.200 0.173 0.000 2.359 366 E HA 0.645 4.996 4.350 0.002 0.000 0.266 366 E C -0.846 175.801 176.600 0.078 0.000 0.920 366 E CA -0.935 55.528 56.400 0.105 0.000 0.788 366 E CB 2.863 32.608 29.700 0.075 0.000 1.279 366 E HN 0.565 nan 8.360 nan 0.000 0.438 367 A N 1.519 124.374 122.820 0.058 0.000 2.327 367 A HA 0.298 4.620 4.320 0.002 0.000 0.255 367 A C 0.053 177.644 177.584 0.011 0.000 1.099 367 A CA -0.107 51.954 52.037 0.041 0.000 0.801 367 A CB 0.081 19.105 19.000 0.039 0.000 1.062 367 A HN 0.524 nan 8.150 nan 0.000 0.496 368 I N 1.117 121.701 120.570 0.024 0.000 2.379 368 I HA 0.378 4.549 4.170 0.002 0.000 0.290 368 I C 0.649 176.754 176.117 -0.019 0.000 1.063 368 I CA 0.179 61.484 61.300 0.009 0.000 1.351 368 I CB 0.056 38.080 38.000 0.040 0.000 1.410 368 I HN 0.846 nan 8.210 nan 0.000 0.505 369 R N 6.972 127.396 120.500 -0.127 0.000 2.752 369 R HA 0.637 4.978 4.340 0.002 0.000 0.271 369 R C -3.177 172.947 176.300 -0.293 0.000 1.026 369 R CA -1.843 54.042 56.100 -0.359 0.000 0.901 369 R CB 1.135 30.927 30.300 -0.847 0.000 1.243 369 R HN 0.102 nan 8.270 nan 0.000 0.463 370 P HA 0.089 nan 4.420 nan 0.000 0.272 370 P C -0.219 177.047 177.300 -0.056 0.000 1.223 370 P CA -0.272 62.804 63.100 -0.040 0.000 0.784 370 P CB 1.381 33.135 31.700 0.091 0.000 0.923 371 S N -0.147 115.630 115.700 0.128 0.000 2.406 371 S HA -0.065 4.406 4.470 0.002 0.000 0.228 371 S C 0.641 175.304 174.600 0.105 0.000 1.020 371 S CA 1.239 59.494 58.200 0.091 0.000 0.965 371 S CB -0.313 62.960 63.200 0.122 0.000 0.798 371 S HN 0.614 nan 8.310 nan 0.000 0.488 372 D N 0.189 120.701 120.400 0.186 0.000 2.542 372 D HA 0.290 4.932 4.640 0.002 0.000 0.252 372 D C 0.612 177.081 176.300 0.282 0.000 1.222 372 D CA -0.410 53.710 54.000 0.200 0.000 0.895 372 D CB 1.543 42.457 40.800 0.189 0.000 1.207 372 D HN -0.132 nan 8.370 nan 0.000 0.558 373 V N 3.668 123.732 119.914 0.251 0.000 2.720 373 V HA -0.149 3.973 4.120 0.002 0.000 0.256 373 V C 1.836 178.156 176.094 0.376 0.000 1.082 373 V CA 1.104 63.572 62.300 0.280 0.000 1.101 373 V CB -0.484 31.383 31.823 0.074 0.000 0.693 373 V HN 0.588 nan 8.190 nan 0.000 0.479 374 N N 0.073 118.960 118.700 0.313 0.000 2.494 374 N HA -0.011 4.731 4.740 0.002 0.000 0.182 374 N C 0.520 176.171 175.510 0.235 0.000 1.076 374 N CA 0.406 53.641 53.050 0.308 0.000 0.908 374 N CB 0.223 38.856 38.487 0.243 0.000 0.967 374 N HN 0.347 nan 8.380 nan 0.000 0.449 375 V N 3.265 123.330 119.914 0.252 0.000 2.408 375 V HA 0.150 4.272 4.120 0.002 0.000 0.267 375 V C 0.367 176.505 176.094 0.073 0.000 1.047 375 V CA -0.146 62.239 62.300 0.141 0.000 0.937 375 V CB 0.888 32.803 31.823 0.154 0.000 0.999 375 V HN 0.069 nan 8.190 nan 0.000 0.472 376 M N 3.275 122.815 119.600 -0.099 0.000 2.342 376 M HA 0.427 4.908 4.480 0.002 0.000 0.332 376 M C 1.385 177.546 176.300 -0.232 0.000 1.166 376 M CA -0.428 54.719 55.300 -0.255 0.000 1.086 376 M CB 0.975 33.426 32.600 -0.247 0.000 1.541 376 M HN 0.633 nan 8.290 nan 0.000 0.462 377 A N 2.121 124.854 122.820 -0.146 0.000 1.917 377 A HA -0.176 4.146 4.320 0.002 0.000 0.219 377 A C 1.621 179.094 177.584 -0.186 0.000 1.182 377 A CA 1.883 53.856 52.037 -0.107 0.000 0.633 377 A CB -0.617 18.421 19.000 0.063 0.000 0.819 377 A HN 0.853 nan 8.150 nan 0.000 0.448 378 E N 0.929 121.043 120.200 -0.143 0.000 2.333 378 E HA -0.140 4.211 4.350 0.002 0.000 0.198 378 E C 1.760 178.282 176.600 -0.131 0.000 1.007 378 E CA 1.304 57.635 56.400 -0.115 0.000 0.845 378 E CB -0.888 28.761 29.700 -0.085 0.000 0.766 378 E HN 0.747 nan 8.360 nan 0.000 0.507 379 S N 0.540 116.136 115.700 -0.172 0.000 2.593 379 S HA 0.074 4.546 4.470 0.002 0.000 0.217 379 S C 1.249 175.726 174.600 -0.204 0.000 0.966 379 S CA -0.357 57.751 58.200 -0.154 0.000 0.914 379 S CB -0.445 62.676 63.200 -0.131 0.000 0.776 379 S HN 0.178 nan 8.310 nan 0.000 0.523 380 L N 2.208 123.243 121.223 -0.312 0.000 2.437 380 L HA 0.301 4.642 4.340 0.002 0.000 0.243 380 L C 0.985 177.742 176.870 -0.188 0.000 1.346 380 L CA -0.608 54.000 54.840 -0.388 0.000 1.233 380 L CB -0.099 41.575 42.059 -0.641 0.000 1.436 380 L HN 0.078 nan 8.230 nan 0.000 0.416 381 K N 0.466 120.803 120.400 -0.105 0.000 2.360 381 K HA -0.189 4.132 4.320 0.002 0.000 0.201 381 K C 1.087 177.668 176.600 -0.032 0.000 1.046 381 K CA 0.951 57.205 56.287 -0.056 0.000 0.940 381 K CB -0.068 32.411 32.500 -0.034 0.000 0.748 381 K HN 0.426 nan 8.250 nan 0.000 0.465 382 D N -0.553 119.838 120.400 -0.014 0.000 2.328 382 D HA 0.027 4.668 4.640 0.002 0.000 0.221 382 D C -0.290 176.016 176.300 0.009 0.000 1.072 382 D CA 0.121 54.130 54.000 0.015 0.000 0.850 382 D CB 0.356 41.193 40.800 0.062 0.000 0.922 382 D HN -0.119 nan 8.370 nan 0.000 0.516 383 M N 1.314 120.896 119.600 -0.030 0.000 2.465 383 M HA 0.235 4.717 4.480 0.002 0.000 0.316 383 M C 0.069 176.350 176.300 -0.032 0.000 1.121 383 M CA -0.836 54.446 55.300 -0.030 0.000 0.934 383 M CB 1.852 34.412 32.600 -0.067 0.000 1.692 383 M HN 0.019 nan 8.290 nan 0.000 0.444 384 E N 1.996 122.184 120.200 -0.020 0.000 2.391 384 E HA 0.291 4.642 4.350 0.002 0.000 0.255 384 E C 0.559 177.156 176.600 -0.005 0.000 1.187 384 E CA 0.077 56.468 56.400 -0.015 0.000 0.941 384 E CB 0.401 30.092 29.700 -0.016 0.000 1.010 384 E HN 0.687 nan 8.360 nan 0.000 0.458 385 A N 1.742 124.567 122.820 0.008 0.000 1.903 385 A HA -0.273 4.048 4.320 0.002 0.000 0.219 385 A C 1.680 179.307 177.584 0.072 0.000 1.191 385 A CA 2.242 54.297 52.037 0.031 0.000 0.638 385 A CB -0.700 18.321 19.000 0.035 0.000 0.823 385 A HN 0.677 nan 8.150 nan 0.000 0.451 386 D N -0.364 120.086 120.400 0.083 0.000 2.178 386 D HA -0.001 4.640 4.640 0.002 0.000 0.201 386 D C 2.183 178.561 176.300 0.129 0.000 0.980 386 D CA 1.369 55.473 54.000 0.174 0.000 0.842 386 D CB -0.370 40.451 40.800 0.036 0.000 0.948 386 D HN 0.457 nan 8.370 nan 0.000 0.472 387 A N 0.607 123.445 122.820 0.031 0.000 1.930 387 A HA -0.185 4.136 4.320 0.002 0.000 0.217 387 A C 2.094 179.733 177.584 0.091 0.000 1.175 387 A CA 1.123 53.183 52.037 0.038 0.000 0.627 387 A CB -0.450 18.552 19.000 0.003 0.000 0.815 387 A HN 0.195 nan 8.150 nan 0.000 0.443 388 Q N -0.345 119.491 119.800 0.061 0.000 2.119 388 Q HA -0.136 4.206 4.340 0.002 0.000 0.201 388 Q C 1.963 178.046 176.000 0.139 0.000 0.972 388 Q CA 1.476 57.314 55.803 0.058 0.000 0.847 388 Q CB -0.152 28.584 28.738 -0.003 0.000 0.903 388 Q HN 0.633 nan 8.270 nan 0.000 0.433 389 K N 0.311 120.804 120.400 0.155 0.000 2.097 389 K HA -0.144 4.177 4.320 0.002 0.000 0.205 389 K C 2.014 178.738 176.600 0.207 0.000 1.050 389 K CA 0.772 57.160 56.287 0.168 0.000 0.938 389 K CB -0.092 32.518 32.500 0.183 0.000 0.718 389 K HN 0.068 nan 8.250 nan 0.000 0.442 390 L N 0.281 121.671 121.223 0.278 0.000 2.056 390 L HA -0.170 4.171 4.340 0.002 0.000 0.207 390 L C 2.187 179.186 176.870 0.214 0.000 1.078 390 L CA 1.549 56.546 54.840 0.261 0.000 0.749 390 L CB -0.564 41.646 42.059 0.251 0.000 0.901 390 L HN 0.144 nan 8.230 nan 0.000 0.433 391 Y N 0.140 120.505 120.300 0.109 0.000 2.145 391 Y HA -0.324 4.226 4.550 0.001 0.000 0.286 391 Y C 2.790 178.792 175.900 0.169 0.000 1.145 391 Y CA 2.314 60.481 58.100 0.111 0.000 1.148 391 Y CB -0.301 38.168 38.460 0.015 0.000 0.981 391 Y HN 0.432 nan 8.280 nan 0.000 0.507 392 Q N -0.252 119.674 119.800 0.210 0.000 2.135 392 Q HA -0.241 4.100 4.340 0.002 0.000 0.204 392 Q C 2.236 178.352 176.000 0.193 0.000 0.981 392 Q CA 1.897 57.793 55.803 0.154 0.000 0.856 392 Q CB -0.368 28.445 28.738 0.124 0.000 0.902 392 Q HN 0.591 nan 8.270 nan 0.000 0.425 393 L N 0.463 121.797 121.223 0.185 0.000 2.017 393 L HA -0.155 4.186 4.340 0.002 0.000 0.208 393 L C 2.055 179.140 176.870 0.358 0.000 1.073 393 L CA 1.619 56.605 54.840 0.245 0.000 0.745 393 L CB -0.302 41.874 42.059 0.194 0.000 0.894 393 L HN 0.316 nan 8.230 nan 0.000 0.432 394 I N -1.989 118.751 120.570 0.283 0.000 2.252 394 I HA -0.305 3.866 4.170 0.002 0.000 0.245 394 I C 2.254 178.447 176.117 0.125 0.000 1.102 394 I CA 1.687 63.164 61.300 0.297 0.000 1.385 394 I CB -0.433 37.637 38.000 0.116 0.000 1.064 394 I HN 0.494 nan 8.210 nan 0.000 0.414 395 W N 2.053 123.235 121.300 -0.197 0.000 2.355 395 W HA -0.181 4.479 4.660 0.001 0.000 0.309 395 W C 2.735 179.255 176.519 0.000 0.000 1.206 395 W CA 1.415 58.653 57.345 -0.178 0.000 1.284 395 W CB -0.101 29.151 29.460 -0.347 0.000 1.145 395 W HN -0.121 nan 8.180 nan 0.000 0.502 396 R N -0.308 120.419 120.500 0.377 0.000 2.096 396 R HA -0.217 4.124 4.340 0.002 0.000 0.235 396 R C 2.154 178.447 176.300 -0.011 0.000 1.127 396 R CA 1.770 58.011 56.100 0.235 0.000 0.968 396 R CB -0.694 29.788 30.300 0.304 0.000 0.861 396 R HN 0.205 nan 8.270 nan 0.000 0.440 397 Q N 0.289 120.050 119.800 -0.064 0.000 2.084 397 Q HA -0.177 4.165 4.340 0.002 0.000 0.202 397 Q C 1.682 177.503 176.000 -0.299 0.000 0.978 397 Q CA 1.598 57.207 55.803 -0.324 0.000 0.844 397 Q CB -0.276 27.937 28.738 -0.875 0.000 0.898 397 Q HN 0.308 nan 8.270 nan 0.000 0.426 398 F N -0.673 119.055 119.950 -0.371 0.000 2.113 398 F HA -0.117 4.412 4.527 0.005 0.000 0.297 398 F C 1.725 177.320 175.800 -0.342 0.000 1.103 398 F CA 1.290 59.082 58.000 -0.347 0.000 1.248 398 F CB -0.447 38.360 39.000 -0.321 0.000 0.999 398 F HN -0.039 nan 8.300 nan 0.000 0.475 399 V N 0.736 120.292 119.914 -0.597 0.000 2.307 399 V HA -0.252 3.869 4.120 0.002 0.000 0.245 399 V C 2.808 178.701 176.094 -0.335 0.000 1.045 399 V CA 1.741 63.666 62.300 -0.627 0.000 1.024 399 V CB -1.640 29.762 31.823 -0.702 0.000 0.651 399 V HN 0.478 nan 8.190 nan 0.000 0.449 400 A N 0.301 122.988 122.820 -0.221 0.000 1.933 400 A HA -0.289 4.033 4.320 0.002 0.000 0.218 400 A C 2.412 179.901 177.584 -0.158 0.000 1.175 400 A CA 2.047 54.039 52.037 -0.075 0.000 0.628 400 A CB -1.170 17.862 19.000 0.053 0.000 0.814 400 A HN 0.828 nan 8.150 nan 0.000 0.444 401 C N -1.782 117.356 119.300 -0.271 0.000 2.422 401 C HA -0.011 4.451 4.460 0.002 0.000 0.286 401 C C 1.749 176.707 174.990 -0.053 0.000 1.412 401 C CA 1.060 59.939 59.018 -0.232 0.000 1.786 401 C CB -1.016 26.498 27.740 -0.376 0.000 1.835 401 C HN 0.547 nan 8.230 nan 0.000 0.533 402 Q N 0.151 119.868 119.800 -0.139 0.000 2.198 402 Q HA 0.430 4.771 4.340 0.002 0.000 0.209 402 Q C 0.322 176.320 176.000 -0.002 0.000 0.848 402 Q CA 0.237 55.994 55.803 -0.078 0.000 0.974 402 Q CB 0.341 28.971 28.738 -0.179 0.000 1.115 402 Q HN 0.759 nan 8.270 nan 0.000 0.494 403 M N 0.150 119.772 119.600 0.036 0.000 2.649 403 M HA 0.258 4.740 4.480 0.002 0.000 0.294 403 M C 0.648 177.046 176.300 0.163 0.000 1.206 403 M CA -0.509 54.872 55.300 0.135 0.000 0.928 403 M CB 1.246 33.947 32.600 0.169 0.000 1.571 403 M HN -0.085 nan 8.290 nan 0.000 0.501 404 T N -1.397 113.291 114.554 0.224 0.000 2.849 404 T HA 0.434 4.785 4.350 0.002 0.000 0.284 404 T C -2.636 172.254 174.700 0.316 0.000 1.004 404 T CA -1.620 60.613 62.100 0.221 0.000 1.021 404 T CB 0.198 69.198 68.868 0.220 0.000 1.013 404 T HN 0.253 nan 8.240 nan 0.000 0.527 405 P HA 0.387 nan 4.420 nan 0.000 0.272 405 P C -0.774 176.710 177.300 0.307 0.000 1.223 405 P CA -0.393 62.917 63.100 0.351 0.000 0.784 405 P CB 0.249 32.082 31.700 0.221 0.000 0.923 406 A N 2.860 125.828 122.820 0.247 0.000 2.316 406 A HA 0.469 4.790 4.320 0.002 0.000 0.284 406 A C -0.120 177.450 177.584 -0.024 0.000 1.115 406 A CA -0.123 51.853 52.037 -0.102 0.000 0.812 406 A CB 0.214 19.044 19.000 -0.283 0.000 1.064 406 A HN 0.332 nan 8.150 nan 0.000 0.489 407 K N 1.129 121.413 120.400 -0.194 0.000 2.324 407 K HA 0.566 4.887 4.320 0.002 0.000 0.253 407 K C -1.736 174.663 176.600 -0.335 0.000 0.932 407 K CA -0.136 56.099 56.287 -0.088 0.000 0.799 407 K CB 1.699 34.229 32.500 0.050 0.000 1.154 407 K HN 0.675 nan 8.250 nan 0.000 0.425 408 Y N -0.288 120.039 120.300 0.045 0.000 2.634 408 Y HA 0.319 4.870 4.550 0.002 0.000 0.340 408 Y C -0.293 175.623 175.900 0.027 0.000 1.058 408 Y CA -0.997 57.119 58.100 0.027 0.000 1.081 408 Y CB 1.730 40.200 38.460 0.018 0.000 1.295 408 Y HN 0.385 nan 8.280 nan 0.000 0.487 409 D N 0.810 121.332 120.400 0.205 0.000 2.453 409 D HA 0.383 5.024 4.640 0.002 0.000 0.238 409 D C -1.001 175.366 176.300 0.112 0.000 1.088 409 D CA -0.179 53.893 54.000 0.119 0.000 0.854 409 D CB 1.580 42.426 40.800 0.077 0.000 1.076 409 D HN 0.373 nan 8.370 nan 0.000 0.533 410 S N 0.804 116.555 115.700 0.086 0.000 2.654 410 S HA 0.741 5.212 4.470 0.002 0.000 0.283 410 S C 0.090 174.711 174.600 0.035 0.000 1.180 410 S CA -0.484 57.745 58.200 0.049 0.000 1.021 410 S CB 1.643 64.859 63.200 0.027 0.000 1.018 410 S HN 0.293 nan 8.310 nan 0.000 0.532 411 T N 1.861 116.430 114.554 0.024 0.000 2.952 411 T HA 0.570 4.921 4.350 0.002 0.000 0.305 411 T C -0.998 173.713 174.700 0.019 0.000 1.064 411 T CA -0.531 61.583 62.100 0.023 0.000 1.008 411 T CB 1.792 70.674 68.868 0.024 0.000 1.078 411 T HN 0.496 nan 8.240 nan 0.000 0.459 412 T N 3.256 117.823 114.554 0.020 0.000 2.879 412 T HA 0.590 4.941 4.350 0.002 0.000 0.290 412 T C -0.767 173.948 174.700 0.024 0.000 0.993 412 T CA -0.559 61.554 62.100 0.022 0.000 0.975 412 T CB 0.747 69.628 68.868 0.022 0.000 0.981 412 T HN 0.334 nan 8.240 nan 0.000 0.439 413 L N 2.854 124.094 121.223 0.029 0.000 2.322 413 L HA 0.590 4.931 4.340 0.002 0.000 0.281 413 L C 0.033 176.926 176.870 0.038 0.000 1.014 413 L CA -0.672 54.187 54.840 0.031 0.000 0.815 413 L CB 1.868 43.947 42.059 0.032 0.000 1.247 413 L HN 0.588 nan 8.230 nan 0.000 0.421 414 T N 2.658 117.232 114.554 0.033 0.000 2.792 414 T HA 0.568 4.919 4.350 0.002 0.000 0.280 414 T C -0.377 174.346 174.700 0.037 0.000 0.990 414 T CA -0.399 61.722 62.100 0.035 0.000 0.960 414 T CB 1.907 70.785 68.868 0.018 0.000 0.939 414 T HN 0.154 nan 8.240 nan 0.000 0.439 415 V N 2.210 122.155 119.914 0.050 0.000 2.680 415 V HA 0.844 4.965 4.120 0.002 0.000 0.309 415 V C 0.522 176.634 176.094 0.031 0.000 1.052 415 V CA -0.804 61.531 62.300 0.057 0.000 0.908 415 V CB 2.182 34.069 31.823 0.107 0.000 1.001 415 V HN 1.017 nan 8.190 nan 0.000 0.431 416 G N 2.026 110.827 108.800 0.001 0.000 2.416 416 G HA2 0.727 4.689 3.960 0.002 0.000 0.329 416 G HA3 0.727 4.689 3.960 0.002 0.000 0.329 416 G C -0.720 174.098 174.900 -0.136 0.000 1.173 416 G CA -0.348 44.727 45.100 -0.041 0.000 0.929 416 G HN 1.227 nan 8.290 nan 0.000 0.475 417 A N 1.539 124.245 122.820 -0.190 0.000 2.679 417 A HA 0.776 5.097 4.320 0.002 0.000 0.288 417 A C 0.754 178.262 177.584 -0.128 0.000 1.160 417 A CA 0.579 52.378 52.037 -0.397 0.000 0.763 417 A CB 0.302 18.693 19.000 -1.015 0.000 1.270 417 A HN 2.583 nan 8.150 nan 0.000 0.417 418 G N 1.753 110.507 108.800 -0.076 0.000 2.583 418 G HA2 -0.284 3.678 3.960 0.002 0.000 0.292 418 G HA3 -0.284 3.678 3.960 0.002 0.000 0.292 418 G C 0.281 175.191 174.900 0.017 0.000 1.203 418 G CA 0.558 45.667 45.100 0.014 0.000 0.987 418 G HN 0.677 nan 8.290 nan 0.000 0.554 419 D N 0.971 121.375 120.400 0.007 0.000 2.352 419 D HA 0.310 4.951 4.640 0.002 0.000 0.236 419 D C 0.131 176.224 176.300 -0.344 0.000 1.148 419 D CA 0.579 54.474 54.000 -0.176 0.000 0.844 419 D CB -0.106 40.538 40.800 -0.260 0.000 0.933 419 D HN 0.138 nan 8.370 nan 0.000 0.507 420 F N 0.283 120.163 119.950 -0.117 0.000 2.492 420 F HA 0.413 4.941 4.527 0.002 0.000 0.327 420 F C 0.698 176.434 175.800 -0.107 0.000 1.079 420 F CA -1.013 56.906 58.000 -0.133 0.000 0.967 420 F CB 1.830 40.696 39.000 -0.223 0.000 1.169 420 F HN -0.427 nan 8.300 nan 0.000 0.472 421 R N 2.290 122.876 120.500 0.143 0.000 2.599 421 R HA 0.815 5.156 4.340 0.002 0.000 0.295 421 R C -1.969 174.413 176.300 0.137 0.000 0.963 421 R CA -0.648 55.514 56.100 0.104 0.000 0.883 421 R CB 1.352 31.701 30.300 0.083 0.000 1.171 421 R HN 0.663 nan 8.270 nan 0.000 0.450 422 L N 2.197 123.482 121.223 0.104 0.000 2.309 422 L HA 0.644 4.986 4.340 0.002 0.000 0.261 422 L C -0.731 176.200 176.870 0.102 0.000 1.021 422 L CA -0.673 54.231 54.840 0.108 0.000 0.823 422 L CB 1.952 44.077 42.059 0.110 0.000 1.366 422 L HN 0.578 nan 8.230 nan 0.000 0.423 423 K N 0.513 120.970 120.400 0.096 0.000 2.532 423 K HA 0.937 5.258 4.320 0.002 0.000 0.265 423 K C -2.041 174.597 176.600 0.064 0.000 0.948 423 K CA -0.627 55.707 56.287 0.079 0.000 0.842 423 K CB 2.386 34.938 32.500 0.088 0.000 1.392 423 K HN 0.742 nan 8.250 nan 0.000 0.436 424 A N 2.902 125.753 122.820 0.051 0.000 2.449 424 A HA 0.740 5.061 4.320 0.002 0.000 0.302 424 A C -1.435 176.167 177.584 0.031 0.000 1.048 424 A CA -0.837 51.224 52.037 0.039 0.000 0.708 424 A CB 1.460 20.481 19.000 0.035 0.000 1.274 424 A HN 0.761 nan 8.150 nan 0.000 0.410 425 R N 0.392 120.906 120.500 0.023 0.000 2.686 425 R HA 0.733 5.074 4.340 0.002 0.000 0.283 425 R C -0.141 176.162 176.300 0.006 0.000 0.978 425 R CA -0.500 55.608 56.100 0.014 0.000 0.897 425 R CB 2.683 32.989 30.300 0.008 0.000 1.192 425 R HN 1.060 nan 8.270 nan 0.000 0.457 426 G N 1.054 109.856 108.800 0.003 0.000 2.692 426 G HA2 0.683 4.644 3.960 0.002 0.000 0.291 426 G HA3 0.683 4.644 3.960 0.002 0.000 0.291 426 G C -1.579 173.322 174.900 0.001 0.000 1.423 426 G CA -0.904 44.198 45.100 0.002 0.000 0.843 426 G HN 0.612 nan 8.290 nan 0.000 0.486 427 R N -1.082 119.423 120.500 0.009 0.000 2.663 427 R HA 0.722 5.064 4.340 0.002 0.000 0.267 427 R C -2.208 174.154 176.300 0.104 0.000 1.038 427 R CA -0.927 55.197 56.100 0.041 0.000 0.886 427 R CB 1.890 32.162 30.300 -0.047 0.000 1.249 427 R HN 0.603 nan 8.270 nan 0.000 0.463 428 I N 2.238 122.904 120.570 0.160 0.000 2.436 428 I HA 0.306 4.477 4.170 0.002 0.000 0.289 428 I C -1.176 175.050 176.117 0.181 0.000 1.010 428 I CA -1.429 59.955 61.300 0.141 0.000 1.098 428 I CB 1.836 39.882 38.000 0.078 0.000 1.266 428 I HN 0.715 nan 8.210 nan 0.000 0.434 429 L N 8.477 129.773 121.223 0.121 0.000 2.477 429 L HA 0.351 4.693 4.340 0.002 0.000 0.272 429 L C 0.804 177.605 176.870 -0.116 0.000 1.157 429 L CA 0.665 55.436 54.840 -0.115 0.000 0.889 429 L CB 0.048 42.024 42.059 -0.138 0.000 1.158 429 L HN 0.617 nan 8.230 nan 0.000 0.473 430 R N 4.376 124.779 120.500 -0.161 0.000 2.167 430 R HA 0.252 4.594 4.340 0.002 0.000 0.201 430 R C -0.612 175.702 176.300 0.024 0.000 1.024 430 R CA 0.479 56.552 56.100 -0.045 0.000 1.053 430 R CB 0.016 30.309 30.300 -0.011 0.000 0.987 430 R HN 0.574 nan 8.270 nan 0.000 0.493 431 F N 1.983 121.785 119.950 -0.247 0.000 2.607 431 F HA 0.188 4.716 4.527 0.002 0.000 0.322 431 F C 0.006 175.642 175.800 -0.274 0.000 1.176 431 F CA -1.801 56.068 58.000 -0.217 0.000 0.977 431 F CB 1.360 40.240 39.000 -0.199 0.000 1.242 431 F HN -0.063 nan 8.300 nan 0.000 0.465 432 D N 3.072 122.945 120.400 -0.879 0.000 2.183 432 D HA 0.134 4.776 4.640 0.002 0.000 0.203 432 D C 1.572 177.333 176.300 -0.897 0.000 0.969 432 D CA 1.263 54.803 54.000 -0.766 0.000 0.842 432 D CB -0.686 39.841 40.800 -0.455 0.000 0.957 432 D HN 0.941 nan 8.370 nan 0.000 0.484 433 G N 1.389 109.316 108.800 -1.455 0.000 2.652 433 G HA2 -0.395 3.566 3.960 0.002 0.000 0.318 433 G HA3 -0.395 3.566 3.960 0.002 0.000 0.318 433 G C 1.096 175.897 174.900 -0.164 0.000 1.295 433 G CA 1.309 46.028 45.100 -0.635 0.000 0.999 433 G HN 0.459 nan 8.290 nan 0.000 0.548 434 W N 0.806 122.044 121.300 -0.103 0.000 2.364 434 W HA -0.111 4.551 4.660 0.002 0.000 0.281 434 W C 2.191 178.615 176.519 -0.159 0.000 1.219 434 W CA 3.072 60.345 57.345 -0.119 0.000 1.220 434 W CB -1.890 27.526 29.460 -0.073 0.000 1.127 434 W HN 0.959 nan 8.180 nan 0.000 0.556 435 T N -0.545 113.425 114.554 -0.973 0.000 3.051 435 T HA -0.164 4.187 4.350 0.002 0.000 0.269 435 T C 1.704 176.143 174.700 -0.436 0.000 1.127 435 T CA 1.565 63.137 62.100 -0.880 0.000 1.107 435 T CB -0.408 67.889 68.868 -0.951 0.000 0.898 435 T HN 0.312 nan 8.240 nan 0.000 0.517 436 K N 1.226 121.388 120.400 -0.396 0.000 2.097 436 K HA -0.044 4.277 4.320 0.002 0.000 0.205 436 K C 2.224 178.646 176.600 -0.298 0.000 1.050 436 K CA 1.579 57.653 56.287 -0.355 0.000 0.938 436 K CB -0.217 31.979 32.500 -0.507 0.000 0.718 436 K HN 0.446 nan 8.250 nan 0.000 0.442 437 V N -1.745 117.981 119.914 -0.313 0.000 2.992 437 V HA 0.230 4.351 4.120 0.002 0.000 0.250 437 V C 0.934 177.067 176.094 0.064 0.000 1.090 437 V CA 0.309 62.552 62.300 -0.096 0.000 1.101 437 V CB -0.096 31.656 31.823 -0.117 0.000 0.743 437 V HN 0.292 nan 8.190 nan 0.000 0.468 448 R N 0.672 121.174 120.500 0.003 0.000 3.018 448 R HA 0.662 5.003 4.340 0.002 0.000 0.243 448 R C -0.462 175.848 176.300 0.017 0.000 1.315 448 R CA -0.684 55.423 56.100 0.011 0.000 1.039 448 R CB 1.377 31.682 30.300 0.010 0.000 1.315 448 R HN -0.028 nan 8.270 nan 0.000 0.492 449 I N 2.299 122.880 120.570 0.018 0.000 2.291 449 I HA 0.271 4.442 4.170 0.002 0.000 0.290 449 I C -0.943 175.183 176.117 0.016 0.000 1.050 449 I CA -0.620 60.692 61.300 0.020 0.000 1.245 449 I CB 0.279 38.291 38.000 0.020 0.000 1.405 449 I HN 0.367 nan 8.210 nan 0.000 0.478 450 L N 9.595 130.828 121.223 0.017 0.000 2.416 450 L HA 0.307 4.648 4.340 0.002 0.000 0.272 450 L C -1.626 175.253 176.870 0.014 0.000 1.161 450 L CA -1.523 53.327 54.840 0.015 0.000 0.845 450 L CB -0.057 42.012 42.059 0.017 0.000 1.119 450 L HN 0.511 nan 8.230 nan 0.000 0.464 451 P HA 0.061 nan 4.420 nan 0.000 0.271 451 P C -0.801 176.506 177.300 0.011 0.000 1.244 451 P CA -0.556 62.550 63.100 0.010 0.000 0.793 451 P CB 0.636 32.339 31.700 0.006 0.000 0.984 452 A N 1.039 123.865 122.820 0.010 0.000 2.404 452 A HA 0.510 4.831 4.320 0.002 0.000 0.273 452 A C 0.180 177.770 177.584 0.011 0.000 1.144 452 A CA -0.183 51.860 52.037 0.011 0.000 0.806 452 A CB -0.614 18.391 19.000 0.010 0.000 1.080 452 A HN 0.445 nan 8.150 nan 0.000 0.509 453 V N 0.764 120.686 119.914 0.013 0.000 2.924 453 V HA 0.561 4.682 4.120 0.002 0.000 0.300 453 V C -0.882 175.221 176.094 0.015 0.000 1.227 453 V CA -1.278 61.030 62.300 0.014 0.000 0.954 453 V CB 1.298 33.131 31.823 0.016 0.000 1.055 453 V HN 0.798 nan 8.190 nan 0.000 0.429 454 N N 1.502 120.211 118.700 0.014 0.000 2.502 454 N HA 0.488 5.229 4.740 0.002 0.000 0.280 454 N C -0.569 174.950 175.510 0.015 0.000 1.223 454 N CA -0.984 52.074 53.050 0.013 0.000 0.966 454 N CB 0.887 39.381 38.487 0.011 0.000 1.203 454 N HN 0.912 nan 8.380 nan 0.000 0.565 455 K N 0.049 120.456 120.400 0.013 0.000 2.436 455 K HA 0.167 4.488 4.320 0.002 0.000 0.275 455 K C 0.741 177.348 176.600 0.012 0.000 0.999 455 K CA 0.859 57.153 56.287 0.012 0.000 0.980 455 K CB -0.120 32.385 32.500 0.009 0.000 0.919 455 K HN 0.722 nan 8.250 nan 0.000 0.484 456 G N 2.855 111.663 108.800 0.014 0.000 2.234 456 G HA2 -0.229 3.732 3.960 0.002 0.000 0.260 456 G HA3 -0.229 3.732 3.960 0.002 0.000 0.260 456 G C -0.141 174.770 174.900 0.019 0.000 0.987 456 G CA 0.298 45.406 45.100 0.014 0.000 0.625 456 G HN 0.755 nan 8.290 nan 0.000 0.532 457 D N 1.284 121.696 120.400 0.021 0.000 2.423 457 D HA 0.501 5.143 4.640 0.002 0.000 0.238 457 D C 0.783 177.103 176.300 0.033 0.000 1.142 457 D CA 1.048 55.062 54.000 0.023 0.000 0.884 457 D CB 1.151 41.963 40.800 0.021 0.000 1.199 457 D HN 0.724 nan 8.370 nan 0.000 0.438 458 A N 2.710 125.550 122.820 0.032 0.000 2.301 458 A HA 0.560 4.881 4.320 0.002 0.000 0.312 458 A C -0.232 177.378 177.584 0.043 0.000 1.182 458 A CA -0.567 51.498 52.037 0.046 0.000 0.826 458 A CB 0.481 19.504 19.000 0.038 0.000 1.134 458 A HN 0.514 nan 8.150 nan 0.000 0.501 459 L N 1.631 122.895 121.223 0.067 0.000 2.334 459 L HA 0.491 4.832 4.340 0.002 0.000 0.276 459 L C -0.074 176.788 176.870 -0.013 0.000 1.014 459 L CA -0.551 54.305 54.840 0.027 0.000 0.815 459 L CB 2.182 44.264 42.059 0.039 0.000 1.268 459 L HN 0.653 nan 8.230 nan 0.000 0.428 460 T N 3.325 117.839 114.554 -0.067 0.000 2.749 460 T HA 0.337 4.689 4.350 0.002 0.000 0.287 460 T C -0.232 174.346 174.700 -0.204 0.000 0.970 460 T CA -0.429 61.612 62.100 -0.097 0.000 0.980 460 T CB 1.229 70.062 68.868 -0.058 0.000 0.924 460 T HN 0.224 nan 8.240 nan 0.000 0.456 461 L N 5.219 126.254 121.223 -0.313 0.000 2.453 461 L HA 0.219 4.560 4.340 0.002 0.000 0.272 461 L C 0.746 177.491 176.870 -0.208 0.000 1.182 461 L CA 0.665 55.256 54.840 -0.414 0.000 0.858 461 L CB 0.513 42.273 42.059 -0.499 0.000 1.120 461 L HN 0.542 nan 8.230 nan 0.000 0.474 462 V N 2.973 122.781 119.914 -0.177 0.000 2.721 462 V HA 0.303 4.424 4.120 0.002 0.000 0.236 462 V C 0.345 176.389 176.094 -0.084 0.000 1.116 462 V CA 0.454 62.692 62.300 -0.104 0.000 1.148 462 V CB 0.081 31.855 31.823 -0.081 0.000 0.886 462 V HN 0.875 nan 8.190 nan 0.000 0.490 463 E N -0.473 119.675 120.200 -0.086 0.000 2.372 463 E HA 0.509 4.860 4.350 0.002 0.000 0.279 463 E C -1.976 174.594 176.600 -0.049 0.000 0.946 463 E CA -0.552 55.815 56.400 -0.055 0.000 0.769 463 E CB 2.086 31.767 29.700 -0.032 0.000 1.230 463 E HN 0.209 nan 8.360 nan 0.000 0.442 464 L N 2.520 123.726 121.223 -0.027 0.000 2.322 464 L HA 0.525 4.866 4.340 0.002 0.000 0.281 464 L C -0.683 176.201 176.870 0.023 0.000 1.014 464 L CA -0.507 54.328 54.840 -0.007 0.000 0.815 464 L CB 2.112 44.164 42.059 -0.011 0.000 1.247 464 L HN 0.528 nan 8.230 nan 0.000 0.421 465 T N 3.532 118.112 114.554 0.045 0.000 2.934 465 T HA 0.359 4.711 4.350 0.002 0.000 0.328 465 T C -2.548 172.221 174.700 0.114 0.000 1.068 465 T CA -1.102 61.038 62.100 0.066 0.000 1.018 465 T CB 1.364 70.260 68.868 0.048 0.000 1.009 465 T HN 0.314 nan 8.240 nan 0.000 0.471 466 P HA 0.646 nan 4.420 nan 0.000 0.276 466 P C -1.328 176.107 177.300 0.224 0.000 1.244 466 P CA -0.627 62.633 63.100 0.267 0.000 0.801 466 P CB 1.088 32.987 31.700 0.330 0.000 1.006 467 A N 1.495 124.441 122.820 0.209 0.000 2.427 467 A HA 0.382 4.703 4.320 0.002 0.000 0.298 467 A C -0.676 176.587 177.584 -0.536 0.000 1.036 467 A CA -0.650 51.313 52.037 -0.123 0.000 0.701 467 A CB 1.369 20.352 19.000 -0.029 0.000 1.250 467 A HN 0.567 nan 8.150 nan 0.000 0.412 468 Q N 1.627 120.725 119.800 -1.169 0.000 2.256 468 Q HA 0.556 4.898 4.340 0.002 0.000 0.254 468 Q C -1.131 174.099 176.000 -1.284 0.000 0.916 468 Q CA -0.201 54.519 55.803 -1.804 0.000 0.932 468 Q CB 0.602 28.186 28.738 -1.924 0.000 1.207 468 Q HN 0.867 nan 8.270 nan 0.000 0.426 469 H N 1.801 120.142 119.070 -1.216 0.000 2.865 469 H HA 0.552 5.109 4.556 0.002 0.000 0.372 469 H C -1.515 173.214 175.328 -0.998 0.000 1.173 469 H CA -0.393 55.058 56.048 -0.995 0.000 1.147 469 H CB 1.353 30.263 29.762 -1.420 0.000 1.805 469 H HN 0.482 nan 8.280 nan 0.000 0.553 470 F N 0.450 120.317 119.950 -0.137 0.000 2.547 470 F HA 0.309 4.837 4.527 0.002 0.000 0.316 470 F C 0.272 176.249 175.800 0.295 0.000 1.121 470 F CA -0.973 57.087 58.000 0.101 0.000 0.911 470 F CB 1.906 40.936 39.000 0.050 0.000 1.179 470 F HN 0.541 nan 8.300 nan 0.000 0.443 471 T N -0.013 114.880 114.554 0.564 0.000 2.856 471 T HA 0.475 4.827 4.350 0.002 0.000 0.306 471 T C -0.349 174.622 174.700 0.451 0.000 1.062 471 T CA -0.645 61.739 62.100 0.473 0.000 1.083 471 T CB 0.918 70.019 68.868 0.389 0.000 0.984 471 T HN 0.588 nan 8.240 nan 0.000 0.542 472 K N 1.669 122.215 120.400 0.244 0.000 2.350 472 K HA 0.598 4.919 4.320 0.002 0.000 0.241 472 K C -2.538 173.745 176.600 -0.528 0.000 0.994 472 K CA -2.054 54.201 56.287 -0.053 0.000 0.839 472 K CB 1.209 33.688 32.500 -0.035 0.000 1.244 472 K HN 0.419 nan 8.250 nan 0.000 0.443 473 P HA 0.000 nan 4.420 nan 0.000 0.216 473 P CA 0.000 62.489 63.100 -1.018 0.000 0.800 473 P CB 0.000 31.202 31.700 -0.830 0.000 0.726