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 1xdk_1_E DATA FIRST_RESID 231 DATA SEQUENCE ANEDMPVEKI LEAELAVEPX XXXXXXXXXX XXXXXPNDPV TNICQAADKQ DATA SEQUENCE LFTLVEWAKR IPHFSELPLD DQVILLRAGW NELLIASFSH RSIAVKDGIL DATA SEQUENCE LATGLHVHRN SAHSAGVGAI FDRVLTELVS KMRDMQMDKT ELGCLRAIVL DATA SEQUENCE FNPDSKGLSN PAEVEALREK VYASLEAYCK HKYPEQPGRF AKLLLRLPAL DATA SEQUENCE RSIGLKCLEH LFFFKLIGDT PIDTFLMEML EAP 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 231 A HA 0.000 nan 4.320 nan 0.000 0.244 231 A C 0.000 177.615 177.584 0.052 0.000 1.274 231 A CA 0.000 52.057 52.037 0.033 0.000 0.836 231 A CB 0.000 19.011 19.000 0.019 0.000 0.831 232 N N 0.891 119.628 118.700 0.061 0.000 2.573 232 N HA -0.040 4.700 4.740 -0.000 0.000 0.187 232 N C 1.278 176.841 175.510 0.087 0.000 1.107 232 N CA 1.620 54.724 53.050 0.090 0.000 0.918 232 N CB -0.065 38.488 38.487 0.109 0.000 0.966 232 N HN 0.677 nan 8.380 nan 0.000 0.448 233 E N -0.640 119.601 120.200 0.069 0.000 2.033 233 E HA -0.126 4.224 4.350 -0.000 0.000 0.189 233 E C 0.709 177.356 176.600 0.079 0.000 0.979 233 E CA 0.932 57.371 56.400 0.065 0.000 0.802 233 E CB -0.034 29.695 29.700 0.049 0.000 0.763 233 E HN 0.374 nan 8.360 nan 0.000 0.449 234 D N -0.381 120.067 120.400 0.080 0.000 2.333 234 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 234 D C -0.017 176.377 176.300 0.157 0.000 0.984 234 D CA 0.255 54.324 54.000 0.113 0.000 0.873 234 D CB 0.362 41.199 40.800 0.062 0.000 0.935 234 D HN -0.035 nan 8.370 nan 0.000 0.521 235 M N 1.300 120.975 119.600 0.125 0.000 2.325 235 M HA 0.350 4.830 4.480 -0.000 0.000 0.305 235 M C -2.659 173.710 176.300 0.116 0.000 1.047 235 M CA -3.084 52.298 55.300 0.138 0.000 0.981 235 M CB 1.581 34.261 32.600 0.134 0.000 1.307 235 M HN -0.324 nan 8.290 nan 0.000 0.418 236 P HA 0.051 nan 4.420 nan 0.000 0.268 236 P C 1.191 178.554 177.300 0.104 0.000 1.282 236 P CA -0.183 62.974 63.100 0.094 0.000 0.880 236 P CB -0.101 31.638 31.700 0.064 0.000 0.971 237 V N 3.091 123.097 119.914 0.154 0.000 2.223 237 V HA -0.362 3.758 4.120 -0.000 0.000 0.246 237 V C 1.646 177.826 176.094 0.143 0.000 1.045 237 V CA 1.888 64.291 62.300 0.172 0.000 1.004 237 V CB -2.009 30.056 31.823 0.402 0.000 0.641 237 V HN 0.310 nan 8.190 nan 0.000 0.457 238 E N 0.296 120.616 120.200 0.201 0.000 2.413 238 E HA -0.219 4.131 4.350 -0.000 0.000 0.206 238 E C 1.962 178.610 176.600 0.080 0.000 1.047 238 E CA 1.436 57.925 56.400 0.148 0.000 0.859 238 E CB -0.395 29.383 29.700 0.130 0.000 0.771 238 E HN 0.577 nan 8.360 nan 0.000 0.527 239 K N -0.086 120.348 120.400 0.057 0.000 2.393 239 K HA 0.123 4.443 4.320 -0.000 0.000 0.193 239 K C 1.473 178.063 176.600 -0.016 0.000 1.026 239 K CA 0.176 56.474 56.287 0.018 0.000 1.064 239 K CB 0.328 32.833 32.500 0.008 0.000 0.833 239 K HN 0.238 nan 8.250 nan 0.000 0.521 240 I N 0.279 120.842 120.570 -0.012 0.000 2.400 240 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 240 I C 2.208 178.316 176.117 -0.016 0.000 1.109 240 I CA 0.448 61.710 61.300 -0.063 0.000 1.425 240 I CB -0.106 37.868 38.000 -0.043 0.000 1.094 240 I HN 0.012 nan 8.210 nan 0.000 0.425 241 L N 0.878 122.119 121.223 0.031 0.000 2.051 241 L HA -0.272 4.068 4.340 -0.000 0.000 0.214 241 L C 2.517 179.422 176.870 0.058 0.000 1.076 241 L CA 1.597 56.475 54.840 0.062 0.000 0.758 241 L CB -0.395 41.712 42.059 0.079 0.000 0.890 241 L HN 0.340 nan 8.230 nan 0.000 0.433 242 E N -0.524 119.695 120.200 0.033 0.000 2.515 242 E HA -0.163 4.187 4.350 -0.000 0.000 0.201 242 E C 1.406 178.014 176.600 0.014 0.000 1.071 242 E CA 0.758 57.173 56.400 0.026 0.000 0.880 242 E CB 0.274 29.981 29.700 0.012 0.000 0.828 242 E HN 0.545 nan 8.360 nan 0.000 0.540 243 A N -0.213 122.607 122.820 0.001 0.000 2.074 243 A HA 0.078 4.398 4.320 -0.000 0.000 0.200 243 A C 1.818 179.532 177.584 0.216 0.000 1.335 243 A CA 0.143 52.163 52.037 -0.028 0.000 0.922 243 A CB 0.125 18.918 19.000 -0.345 0.000 0.972 243 A HN 0.091 nan 8.150 nan 0.000 0.475 244 E N 0.229 120.572 120.200 0.239 0.000 2.007 244 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 244 E C 1.861 178.579 176.600 0.198 0.000 0.999 244 E CA 1.167 57.757 56.400 0.316 0.000 0.811 244 E CB -0.184 29.634 29.700 0.198 0.000 0.762 244 E HN 0.310 nan 8.360 nan 0.000 0.450 245 L N 0.338 121.640 121.223 0.132 0.000 2.046 245 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 245 L C 2.169 179.093 176.870 0.090 0.000 1.077 245 L CA 1.773 56.671 54.840 0.097 0.000 0.747 245 L CB -1.542 40.563 42.059 0.078 0.000 0.896 245 L HN 0.211 nan 8.230 nan 0.000 0.432 246 A N -1.493 121.381 122.820 0.089 0.000 2.277 246 A HA 0.029 4.349 4.320 -0.000 0.000 0.208 246 A C 1.883 179.524 177.584 0.096 0.000 1.202 246 A CA 1.117 53.200 52.037 0.076 0.000 0.762 246 A CB -0.274 18.761 19.000 0.058 0.000 0.770 246 A HN 0.309 nan 8.150 nan 0.000 0.487 247 V N -1.338 118.646 119.914 0.117 0.000 3.309 247 V HA 0.119 4.239 4.120 -0.000 0.000 0.268 247 V C 0.429 176.575 176.094 0.087 0.000 1.631 247 V CA 0.279 62.650 62.300 0.117 0.000 1.018 247 V CB 0.443 32.370 31.823 0.173 0.000 0.841 247 V HN 0.607 nan 8.190 nan 0.000 0.418 248 E N 3.736 123.986 120.200 0.083 0.000 2.103 248 E HA 0.299 4.649 4.350 -0.000 0.000 0.254 248 E C -2.128 174.505 176.600 0.055 0.000 0.940 248 E CA -1.461 54.977 56.400 0.063 0.000 0.771 248 E CB 1.388 31.128 29.700 0.068 0.000 1.153 248 E HN 0.343 nan 8.360 nan 0.000 0.428 267 N N -0.321 118.360 118.700 -0.032 0.000 2.179 267 N HA -0.094 4.646 4.740 -0.000 0.000 0.201 267 N C 0.239 175.721 175.510 -0.047 0.000 1.479 267 N CA 2.482 55.511 53.050 -0.035 0.000 3.393 267 N CB -1.733 nan 38.487 nan 0.000 0.810 267 N HN 1.474 nan 8.380 nan 0.000 0.431 268 D N 0.121 120.485 120.400 -0.059 0.000 2.498 268 D HA 0.663 5.303 4.640 -0.000 0.000 0.247 268 D C -2.044 174.196 176.300 -0.100 0.000 1.070 268 D CA -1.689 52.262 54.000 -0.082 0.000 0.842 268 D CB 2.203 42.948 40.800 -0.093 0.000 1.361 268 D HN 0.209 nan 8.370 nan 0.000 0.484 269 P HA -0.153 nan 4.420 nan 0.000 0.214 269 P C 1.478 178.690 177.300 -0.148 0.000 1.163 269 P CA 0.668 63.689 63.100 -0.132 0.000 0.883 269 P CB 0.261 31.865 31.700 -0.161 0.000 0.788 270 V N -0.024 119.768 119.914 -0.203 0.000 2.233 270 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 270 V C 2.639 178.618 176.094 -0.191 0.000 1.050 270 V CA 2.831 64.972 62.300 -0.265 0.000 1.010 270 V CB -2.098 29.382 31.823 -0.571 0.000 0.637 270 V HN 0.312 nan 8.190 nan 0.000 0.444 271 T N -1.359 113.092 114.554 -0.171 0.000 2.977 271 T HA -0.184 4.166 4.350 -0.000 0.000 0.271 271 T C 1.614 176.271 174.700 -0.073 0.000 1.105 271 T CA 1.733 63.769 62.100 -0.107 0.000 1.116 271 T CB -0.468 68.350 68.868 -0.084 0.000 0.878 271 T HN 0.450 nan 8.240 nan 0.000 0.509 272 N N 0.967 119.620 118.700 -0.078 0.000 2.250 272 N HA 0.199 4.939 4.740 -0.000 0.000 0.181 272 N C 1.864 177.336 175.510 -0.063 0.000 1.017 272 N CA 0.907 53.920 53.050 -0.060 0.000 0.866 272 N CB -0.259 38.191 38.487 -0.061 0.000 0.985 272 N HN 0.446 nan 8.380 nan 0.000 0.429 273 I N 0.442 120.964 120.570 -0.079 0.000 2.202 273 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 273 I C 1.744 177.842 176.117 -0.032 0.000 1.091 273 I CA 0.791 62.044 61.300 -0.078 0.000 1.368 273 I CB -0.121 37.832 38.000 -0.077 0.000 1.058 273 I HN 0.109 nan 8.210 nan 0.000 0.410 274 C N 0.263 119.548 119.300 -0.024 0.000 2.430 274 C HA -0.124 4.336 4.460 -0.000 0.000 0.288 274 C C 2.648 177.633 174.990 -0.009 0.000 1.448 274 C CA 0.765 59.783 59.018 0.000 0.000 1.784 274 C CB -1.298 26.441 27.740 -0.002 0.000 1.776 274 C HN 0.536 nan 8.230 nan 0.000 0.547 275 Q N 0.101 119.893 119.800 -0.013 0.000 2.226 275 Q HA 0.092 4.432 4.340 -0.000 0.000 0.199 275 Q C 2.520 178.526 176.000 0.010 0.000 0.945 275 Q CA 1.080 56.885 55.803 0.003 0.000 0.861 275 Q CB -0.258 28.481 28.738 0.001 0.000 0.953 275 Q HN 0.632 nan 8.270 nan 0.000 0.490 276 A N 1.152 123.969 122.820 -0.005 0.000 2.019 276 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 276 A C 2.101 179.694 177.584 0.015 0.000 1.164 276 A CA 1.488 53.526 52.037 0.002 0.000 0.644 276 A CB -0.588 18.393 19.000 -0.031 0.000 0.805 276 A HN 0.384 nan 8.150 nan 0.000 0.449 277 A N 0.109 122.933 122.820 0.007 0.000 1.824 277 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 277 A C 1.941 179.468 177.584 -0.094 0.000 1.209 277 A CA 1.693 53.728 52.037 -0.003 0.000 0.614 277 A CB -0.912 18.101 19.000 0.021 0.000 0.852 277 A HN 0.460 nan 8.150 nan 0.000 0.447 278 D N -0.320 120.010 120.400 -0.118 0.000 2.280 278 D HA -0.216 4.424 4.640 -0.000 0.000 0.206 278 D C 1.785 178.101 176.300 0.026 0.000 0.988 278 D CA 1.693 55.607 54.000 -0.144 0.000 0.886 278 D CB -0.088 40.690 40.800 -0.036 0.000 0.914 278 D HN 0.605 nan 8.370 nan 0.000 0.473 279 K N -0.302 120.154 120.400 0.094 0.000 2.005 279 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 279 K C 2.081 178.795 176.600 0.190 0.000 1.044 279 K CA 0.712 57.130 56.287 0.217 0.000 0.942 279 K CB 0.051 32.628 32.500 0.128 0.000 0.727 279 K HN -0.119 nan 8.250 nan 0.000 0.439 280 Q N 1.097 120.937 119.800 0.066 0.000 2.297 280 Q HA -0.127 4.213 4.340 -0.000 0.000 0.208 280 Q C 2.057 178.033 176.000 -0.040 0.000 0.981 280 Q CA 0.961 56.782 55.803 0.031 0.000 0.876 280 Q CB -0.286 28.460 28.738 0.014 0.000 0.921 280 Q HN 0.414 nan 8.270 nan 0.000 0.446 281 L N -0.792 120.303 121.223 -0.215 0.000 1.943 281 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 281 L C 2.014 178.843 176.870 -0.069 0.000 1.074 281 L CA 1.398 55.920 54.840 -0.529 0.000 0.759 281 L CB -0.644 40.521 42.059 -1.488 0.000 0.888 281 L HN 0.134 nan 8.230 nan 0.000 0.433 282 F N 0.254 120.466 119.950 0.437 0.000 2.041 282 F HA -0.385 4.142 4.527 0.000 0.000 0.296 282 F C 2.850 178.772 175.800 0.202 0.000 1.147 282 F CA 2.200 60.438 58.000 0.397 0.000 1.214 282 F CB -1.626 37.498 39.000 0.207 0.000 0.947 282 F HN 0.160 nan 8.300 nan 0.000 0.511 283 T N -0.256 114.505 114.554 0.344 0.000 3.118 283 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 283 T C 1.643 176.441 174.700 0.164 0.000 1.166 283 T CA 0.918 63.145 62.100 0.212 0.000 1.073 283 T CB -0.556 68.407 68.868 0.157 0.000 0.884 283 T HN 0.187 nan 8.240 nan 0.000 0.550 284 L N 0.364 121.668 121.223 0.135 0.000 2.185 284 L HA 0.316 4.656 4.340 -0.000 0.000 0.198 284 L C 2.516 179.499 176.870 0.189 0.000 1.079 284 L CA 1.096 55.989 54.840 0.088 0.000 0.780 284 L CB -0.652 41.385 42.059 -0.036 0.000 0.955 284 L HN 0.118 nan 8.230 nan 0.000 0.462 285 V N 0.418 120.441 119.914 0.181 0.000 2.764 285 V HA -0.290 3.830 4.120 -0.000 0.000 0.261 285 V C 2.433 178.628 176.094 0.169 0.000 1.108 285 V CA 1.828 64.239 62.300 0.184 0.000 1.129 285 V CB -0.878 31.096 31.823 0.251 0.000 0.701 285 V HN 0.565 nan 8.190 nan 0.000 0.495 286 E N -0.197 120.118 120.200 0.192 0.000 2.023 286 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 286 E C 1.874 178.571 176.600 0.161 0.000 0.964 286 E CA 1.306 57.805 56.400 0.164 0.000 0.845 286 E CB -0.644 29.157 29.700 0.168 0.000 0.813 286 E HN 0.499 nan 8.360 nan 0.000 0.476 287 W N 1.254 122.541 121.300 -0.022 0.000 2.264 287 W HA -0.369 4.291 4.660 -0.000 0.000 0.293 287 W C 1.742 178.187 176.519 -0.122 0.000 1.225 287 W CA 2.819 60.129 57.345 -0.058 0.000 1.220 287 W CB -0.342 29.079 29.460 -0.064 0.000 1.134 287 W HN 0.253 nan 8.180 nan 0.000 0.544 288 A N 0.377 123.160 122.820 -0.061 0.000 1.843 288 A HA -0.159 4.161 4.320 -0.000 0.000 0.213 288 A C 2.022 179.382 177.584 -0.374 0.000 1.202 288 A CA 1.591 53.267 52.037 -0.602 0.000 0.607 288 A CB -1.091 17.499 19.000 -0.684 0.000 0.847 288 A HN 0.305 nan 8.150 nan 0.000 0.445 289 K N -0.283 120.096 120.400 -0.035 0.000 2.442 289 K HA -0.125 4.195 4.320 -0.000 0.000 0.200 289 K C 1.078 177.726 176.600 0.081 0.000 1.045 289 K CA 1.112 57.519 56.287 0.200 0.000 0.937 289 K CB -0.084 32.514 32.500 0.164 0.000 0.757 289 K HN 0.452 nan 8.250 nan 0.000 0.474 290 R N -0.116 120.349 120.500 -0.059 0.000 2.509 290 R HA 0.218 4.558 4.340 -0.000 0.000 0.300 290 R C -0.217 175.961 176.300 -0.202 0.000 0.985 290 R CA -0.358 55.684 56.100 -0.097 0.000 1.092 290 R CB 0.729 30.974 30.300 -0.093 0.000 1.237 290 R HN 0.007 nan 8.270 nan 0.000 0.546 291 I N 2.781 123.205 120.570 -0.242 0.000 2.365 291 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 291 I C -2.082 174.017 176.117 -0.029 0.000 1.004 291 I CA -3.084 58.037 61.300 -0.298 0.000 1.311 291 I CB 1.459 39.079 38.000 -0.633 0.000 1.401 291 I HN -0.244 nan 8.210 nan 0.000 0.491 292 P HA -0.094 nan 4.420 nan 0.000 0.191 292 P C -0.098 177.260 177.300 0.097 0.000 0.942 292 P CA 1.173 64.250 63.100 -0.037 0.000 1.312 292 P CB -0.293 31.430 31.700 0.038 0.000 1.452 293 H N -1.638 117.511 119.070 0.131 0.000 4.330 293 H HA -0.191 4.365 4.556 -0.000 0.000 0.115 293 H C 1.128 176.528 175.328 0.120 0.000 0.631 293 H CA 0.982 57.086 56.048 0.094 0.000 1.171 293 H CB -2.073 27.707 29.762 0.030 0.000 0.522 293 H HN 0.381 nan 8.280 nan 0.000 0.685 294 F N 2.665 122.783 119.950 0.281 0.000 2.147 294 F HA -0.252 4.275 4.527 -0.000 0.000 0.301 294 F C 2.240 178.126 175.800 0.143 0.000 1.084 294 F CA 2.317 60.482 58.000 0.275 0.000 1.268 294 F CB -0.180 38.879 39.000 0.098 0.000 1.009 294 F HN 0.139 nan 8.300 nan 0.000 0.486 295 S N 0.291 115.994 115.700 0.006 0.000 2.351 295 S HA -0.266 4.204 4.470 -0.000 0.000 0.220 295 S C 1.749 176.279 174.600 -0.117 0.000 1.035 295 S CA 1.702 59.880 58.200 -0.037 0.000 1.031 295 S CB -0.579 62.650 63.200 0.049 0.000 0.928 295 S HN 0.543 nan 8.310 nan 0.000 0.433 296 E N 1.210 121.381 120.200 -0.048 0.000 2.033 296 E HA -0.112 4.238 4.350 -0.000 0.000 0.199 296 E C 0.350 176.896 176.600 -0.091 0.000 1.011 296 E CA 0.558 56.939 56.400 -0.032 0.000 0.815 296 E CB -0.645 29.081 29.700 0.045 0.000 0.755 296 E HN 0.386 nan 8.360 nan 0.000 0.451 297 L N 2.013 123.153 121.223 -0.138 0.000 2.654 297 L HA -0.127 4.213 4.340 -0.000 0.000 0.309 297 L C -1.935 174.846 176.870 -0.147 0.000 1.267 297 L CA -0.931 53.815 54.840 -0.157 0.000 0.866 297 L CB -0.649 41.277 42.059 -0.223 0.000 1.108 297 L HN 0.000 nan 8.230 nan 0.000 0.516 298 P HA -0.126 nan 4.420 nan 0.000 0.273 298 P C 0.304 177.570 177.300 -0.058 0.000 1.248 298 P CA -0.287 62.779 63.100 -0.057 0.000 0.817 298 P CB 0.418 32.100 31.700 -0.030 0.000 0.995 299 L N 1.205 122.415 121.223 -0.021 0.000 1.984 299 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 299 L C 1.382 178.267 176.870 0.026 0.000 1.111 299 L CA 1.828 56.669 54.840 0.002 0.000 0.770 299 L CB -1.793 40.275 42.059 0.015 0.000 0.900 299 L HN 0.193 nan 8.230 nan 0.000 0.441 300 D N 0.021 120.440 120.400 0.033 0.000 2.347 300 D HA -0.216 4.424 4.640 -0.000 0.000 0.208 300 D C 1.556 177.892 176.300 0.060 0.000 0.994 300 D CA 1.395 55.425 54.000 0.049 0.000 0.924 300 D CB -0.296 40.528 40.800 0.039 0.000 0.892 300 D HN 0.476 nan 8.370 nan 0.000 0.471 301 D N -0.299 120.127 120.400 0.043 0.000 2.162 301 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 301 D C 2.212 178.572 176.300 0.100 0.000 0.964 301 D CA 0.644 54.676 54.000 0.054 0.000 0.847 301 D CB -0.075 40.733 40.800 0.012 0.000 0.988 301 D HN 0.386 nan 8.370 nan 0.000 0.480 302 Q N 0.347 120.192 119.800 0.075 0.000 2.172 302 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 302 Q C 2.010 178.210 176.000 0.334 0.000 0.964 302 Q CA 0.893 56.844 55.803 0.247 0.000 0.855 302 Q CB -0.328 28.469 28.738 0.100 0.000 0.918 302 Q HN 0.136 nan 8.270 nan 0.000 0.444 303 V N 1.356 121.394 119.914 0.205 0.000 2.594 303 V HA -0.213 3.907 4.120 -0.000 0.000 0.253 303 V C 2.176 178.378 176.094 0.179 0.000 1.069 303 V CA 1.321 63.730 62.300 0.182 0.000 1.082 303 V CB -0.388 31.512 31.823 0.128 0.000 0.680 303 V HN 0.311 nan 8.190 nan 0.000 0.469 304 I N -1.108 119.563 120.570 0.169 0.000 2.272 304 I HA -0.140 4.030 4.170 -0.000 0.000 0.235 304 I C 2.302 178.532 176.117 0.188 0.000 1.071 304 I CA 1.077 62.470 61.300 0.156 0.000 1.374 304 I CB -0.258 37.815 38.000 0.122 0.000 1.121 304 I HN 0.174 nan 8.210 nan 0.000 0.420 305 L N 0.570 121.929 121.223 0.227 0.000 2.151 305 L HA -0.328 4.012 4.340 -0.000 0.000 0.219 305 L C 2.454 179.456 176.870 0.220 0.000 1.083 305 L CA 1.669 56.665 54.840 0.260 0.000 0.782 305 L CB -0.419 41.889 42.059 0.416 0.000 0.891 305 L HN 0.361 nan 8.230 nan 0.000 0.439 306 L N -1.431 119.931 121.223 0.232 0.000 2.084 306 L HA -0.117 4.223 4.340 -0.000 0.000 0.202 306 L C 2.619 179.620 176.870 0.219 0.000 1.074 306 L CA 0.795 55.742 54.840 0.180 0.000 0.757 306 L CB -0.358 41.798 42.059 0.162 0.000 0.918 306 L HN 0.131 nan 8.230 nan 0.000 0.444 307 R N 0.075 120.710 120.500 0.225 0.000 2.200 307 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 307 R C 2.219 178.690 176.300 0.286 0.000 1.127 307 R CA 1.084 57.359 56.100 0.293 0.000 0.989 307 R CB -0.379 30.050 30.300 0.215 0.000 0.869 307 R HN 0.377 nan 8.270 nan 0.000 0.459 308 A N 0.380 123.306 122.820 0.177 0.000 1.840 308 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 308 A C 1.877 179.465 177.584 0.008 0.000 1.198 308 A CA 1.437 53.530 52.037 0.093 0.000 0.608 308 A CB -0.430 18.625 19.000 0.091 0.000 0.839 308 A HN 0.395 nan 8.150 nan 0.000 0.443 309 G N -0.923 107.888 108.800 0.018 0.000 4.098 309 G HA2 0.271 4.231 3.960 -0.000 0.000 0.300 309 G HA3 0.271 4.231 3.960 -0.000 0.000 0.300 309 G C 0.907 175.761 174.900 -0.077 0.000 1.187 309 G CA 0.250 45.303 45.100 -0.079 0.000 0.964 309 G HN 0.720 nan 8.290 nan 0.000 0.559 310 W N 1.429 122.670 121.300 -0.098 0.000 2.381 310 W HA -0.180 4.480 4.660 -0.000 0.000 0.301 310 W C 1.470 177.886 176.519 -0.171 0.000 1.205 310 W CA 1.049 58.302 57.345 -0.153 0.000 1.285 310 W CB -0.712 28.644 29.460 -0.173 0.000 1.133 310 W HN 0.312 nan 8.180 nan 0.000 0.521 311 N N 1.683 119.880 118.700 -0.837 0.000 2.106 311 N HA -0.246 4.494 4.740 -0.000 0.000 0.188 311 N C 1.426 176.685 175.510 -0.417 0.000 1.029 311 N CA 2.006 54.541 53.050 -0.859 0.000 0.848 311 N CB -1.187 36.408 38.487 -1.486 0.000 1.007 311 N HN 0.430 nan 8.380 nan 0.000 0.423 312 E N 0.839 120.805 120.200 -0.390 0.000 2.153 312 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 312 E C 2.270 178.700 176.600 -0.283 0.000 0.988 312 E CA 0.597 56.818 56.400 -0.298 0.000 0.811 312 E CB -0.162 29.394 29.700 -0.240 0.000 0.746 312 E HN 0.316 nan 8.360 nan 0.000 0.466 313 L N 0.748 121.819 121.223 -0.253 0.000 1.994 313 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 313 L C 2.512 179.186 176.870 -0.326 0.000 1.071 313 L CA 1.086 55.744 54.840 -0.303 0.000 0.745 313 L CB -0.384 41.493 42.059 -0.303 0.000 0.892 313 L HN 0.154 nan 8.230 nan 0.000 0.431 314 L N -0.538 120.558 121.223 -0.212 0.000 2.017 314 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 314 L C 2.512 179.194 176.870 -0.314 0.000 1.073 314 L CA 1.454 56.205 54.840 -0.148 0.000 0.745 314 L CB -0.497 41.605 42.059 0.072 0.000 0.894 314 L HN 0.238 nan 8.230 nan 0.000 0.432 315 I N 0.028 120.327 120.570 -0.451 0.000 2.208 315 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 315 I C 2.834 178.396 176.117 -0.925 0.000 1.097 315 I CA 1.247 61.955 61.300 -0.987 0.000 1.363 315 I CB -0.514 37.114 38.000 -0.621 0.000 1.051 315 I HN 0.212 nan 8.210 nan 0.000 0.413 316 A N -0.112 122.392 122.820 -0.526 0.000 1.940 316 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 316 A C 2.461 179.842 177.584 -0.340 0.000 1.176 316 A CA 2.228 54.030 52.037 -0.392 0.000 0.631 316 A CB -0.710 18.106 19.000 -0.307 0.000 0.814 316 A HN 0.382 nan 8.150 nan 0.000 0.446 317 S N -0.368 115.128 115.700 -0.340 0.000 2.361 317 S HA -0.128 4.342 4.470 -0.000 0.000 0.214 317 S C 1.679 176.230 174.600 -0.082 0.000 1.034 317 S CA 1.668 59.752 58.200 -0.195 0.000 1.025 317 S CB -0.702 62.381 63.200 -0.196 0.000 0.996 317 S HN 0.910 nan 8.310 nan 0.000 0.422 318 F N 2.504 122.407 119.950 -0.077 0.000 2.225 318 F HA -0.102 4.425 4.527 -0.000 0.000 0.302 318 F C 1.965 177.723 175.800 -0.070 0.000 1.068 318 F CA 1.145 59.105 58.000 -0.067 0.000 1.327 318 F CB -1.401 37.562 39.000 -0.062 0.000 1.043 318 F HN 0.066 nan 8.300 nan 0.000 0.506 319 S N -0.401 115.214 115.700 -0.140 0.000 2.371 319 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 319 S C 1.775 176.381 174.600 0.009 0.000 1.029 319 S CA 1.263 59.433 58.200 -0.050 0.000 0.978 319 S CB -0.734 62.322 63.200 -0.239 0.000 0.833 319 S HN 0.647 nan 8.310 nan 0.000 0.466 320 H N 2.102 121.113 119.070 -0.099 0.000 2.293 320 H HA 0.092 4.648 4.556 -0.000 0.000 0.300 320 H C 2.211 177.526 175.328 -0.023 0.000 1.082 320 H CA 1.823 57.831 56.048 -0.066 0.000 1.308 320 H CB -0.287 29.427 29.762 -0.081 0.000 1.375 320 H HN 0.117 nan 8.280 nan 0.000 0.495 321 R N 0.027 120.505 120.500 -0.035 0.000 2.276 321 R HA -0.096 4.244 4.340 -0.000 0.000 0.243 321 R C 0.726 176.979 176.300 -0.079 0.000 1.161 321 R CA 1.469 57.530 56.100 -0.064 0.000 1.007 321 R CB -0.112 30.198 30.300 0.016 0.000 0.867 321 R HN 0.303 nan 8.270 nan 0.000 0.472 322 S N 0.204 115.873 115.700 -0.051 0.000 2.575 322 S HA 0.127 4.597 4.470 -0.000 0.000 0.237 322 S C 1.370 175.940 174.600 -0.050 0.000 0.975 322 S CA -0.506 57.672 58.200 -0.036 0.000 0.960 322 S CB 0.263 63.473 63.200 0.018 0.000 0.822 322 S HN 0.173 nan 8.310 nan 0.000 0.472 323 I N 2.163 122.670 120.570 -0.105 0.000 2.151 323 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 323 I C 2.693 178.785 176.117 -0.042 0.000 1.080 323 I CA 1.412 62.661 61.300 -0.085 0.000 1.339 323 I CB -1.988 35.928 38.000 -0.139 0.000 1.039 323 I HN 0.307 nan 8.210 nan 0.000 0.409 324 A N 1.392 124.187 122.820 -0.041 0.000 1.841 324 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 324 A C 1.661 179.258 177.584 0.023 0.000 1.199 324 A CA 1.435 53.468 52.037 -0.006 0.000 0.621 324 A CB -1.246 17.752 19.000 -0.003 0.000 0.835 324 A HN 0.258 nan 8.150 nan 0.000 0.445 325 V N 0.516 120.452 119.914 0.037 0.000 2.953 325 V HA -0.031 4.089 4.120 -0.000 0.000 0.304 325 V C 1.280 177.415 176.094 0.069 0.000 1.138 325 V CA 1.334 63.683 62.300 0.081 0.000 1.266 325 V CB 0.552 32.434 31.823 0.099 0.000 0.923 325 V HN 0.702 nan 8.190 nan 0.000 0.505 326 K N 3.063 123.518 120.400 0.091 0.000 1.992 326 K HA 0.037 4.357 4.320 -0.000 0.000 0.210 326 K C 0.706 177.344 176.600 0.064 0.000 1.036 326 K CA 1.511 57.842 56.287 0.074 0.000 0.946 326 K CB 0.048 32.599 32.500 0.085 0.000 0.742 326 K HN 0.892 nan 8.250 nan 0.000 0.442 327 D N 0.500 120.945 120.400 0.076 0.000 3.018 327 D HA 0.273 4.913 4.640 -0.000 0.000 0.331 327 D C -0.497 175.757 176.300 -0.077 0.000 1.334 327 D CA 0.054 54.037 54.000 -0.028 0.000 0.900 327 D CB 1.072 41.810 40.800 -0.103 0.000 1.059 327 D HN 0.488 nan 8.370 nan 0.000 0.498 328 G N 0.164 109.014 108.800 0.083 0.000 2.320 328 G HA2 0.344 4.304 3.960 -0.000 0.000 0.296 328 G HA3 0.344 4.304 3.960 -0.000 0.000 0.296 328 G C -1.032 173.964 174.900 0.160 0.000 1.306 328 G CA -0.820 44.426 45.100 0.243 0.000 0.836 328 G HN 0.146 nan 8.290 nan 0.000 0.517 329 I N -2.088 118.601 120.570 0.200 0.000 2.947 329 I HA 0.931 5.101 4.170 -0.000 0.000 0.314 329 I C -0.884 175.213 176.117 -0.033 0.000 1.028 329 I CA -1.330 59.990 61.300 0.035 0.000 1.077 329 I CB 2.044 39.987 38.000 -0.096 0.000 1.274 329 I HN 0.561 nan 8.210 nan 0.000 0.485 330 L N 4.098 125.257 121.223 -0.108 0.000 2.372 330 L HA 0.555 4.895 4.340 -0.000 0.000 0.273 330 L C -0.818 175.952 176.870 -0.166 0.000 0.989 330 L CA -0.362 54.340 54.840 -0.229 0.000 0.841 330 L CB 1.235 43.103 42.059 -0.319 0.000 1.225 330 L HN 0.627 nan 8.230 nan 0.000 0.414 331 L N 3.892 125.017 121.223 -0.163 0.000 2.476 331 L HA 0.439 4.779 4.340 -0.000 0.000 0.255 331 L C 1.633 178.465 176.870 -0.064 0.000 1.218 331 L CA -0.042 54.726 54.840 -0.120 0.000 0.819 331 L CB 0.345 42.336 42.059 -0.113 0.000 1.119 331 L HN 0.808 nan 8.230 nan 0.000 0.485 332 A N -0.097 122.709 122.820 -0.024 0.000 2.168 332 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 332 A C 1.748 179.333 177.584 0.001 0.000 1.152 332 A CA 1.362 53.401 52.037 0.002 0.000 0.716 332 A CB -0.863 18.152 19.000 0.026 0.000 0.794 332 A HN 0.891 nan 8.150 nan 0.000 0.465 333 T N -4.603 109.945 114.554 -0.009 0.000 3.144 333 T HA 0.413 4.763 4.350 -0.000 0.000 0.249 333 T C 1.412 176.113 174.700 0.001 0.000 1.089 333 T CA 0.961 63.061 62.100 0.001 0.000 0.989 333 T CB 0.095 68.962 68.868 -0.001 0.000 0.992 333 T HN 1.485 nan 8.240 nan 0.000 0.540 334 G N 1.363 110.156 108.800 -0.013 0.000 2.253 334 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.251 334 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.251 334 G C 0.009 174.924 174.900 0.025 0.000 0.998 334 G CA 0.046 45.146 45.100 -0.001 0.000 0.621 334 G HN 0.614 nan 8.290 nan 0.000 0.524 335 L N 1.582 122.818 121.223 0.022 0.000 2.380 335 L HA 0.486 4.826 4.340 -0.000 0.000 0.273 335 L C 0.712 177.614 176.870 0.054 0.000 1.138 335 L CA -0.834 54.055 54.840 0.082 0.000 0.832 335 L CB 0.519 42.597 42.059 0.031 0.000 1.124 335 L HN 0.176 nan 8.230 nan 0.000 0.454 336 H N 1.638 120.707 119.070 -0.002 0.000 2.487 336 H HA 0.440 4.996 4.556 -0.000 0.000 0.333 336 H C -0.564 174.772 175.328 0.014 0.000 1.114 336 H CA -0.476 55.581 56.048 0.016 0.000 1.310 336 H CB 1.470 31.251 29.762 0.033 0.000 1.462 336 H HN 0.170 nan 8.280 nan 0.000 0.516 337 V N 3.264 123.255 119.914 0.127 0.000 2.409 337 V HA 0.115 4.235 4.120 -0.000 0.000 0.290 337 V C -0.233 175.914 176.094 0.088 0.000 1.017 337 V CA -0.716 61.616 62.300 0.054 0.000 0.841 337 V CB 0.794 32.608 31.823 -0.015 0.000 1.003 337 V HN 0.820 nan 8.190 nan 0.000 0.426 338 H N 4.348 123.390 119.070 -0.046 0.000 2.547 338 H HA 0.324 4.880 4.556 -0.000 0.000 0.362 338 H C 1.555 176.748 175.328 -0.224 0.000 1.181 338 H CA -0.096 55.935 56.048 -0.029 0.000 1.376 338 H CB 1.084 30.834 29.762 -0.020 0.000 1.488 338 H HN 0.633 nan 8.280 nan 0.000 0.583 339 R N 1.982 122.166 120.500 -0.527 0.000 2.096 339 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 339 R C 1.084 177.350 176.300 -0.056 0.000 1.127 339 R CA 1.772 57.696 56.100 -0.294 0.000 0.968 339 R CB -0.425 29.901 30.300 0.045 0.000 0.861 339 R HN 0.495 nan 8.270 nan 0.000 0.440 340 N N 0.994 119.805 118.700 0.185 0.000 2.192 340 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 340 N C 1.751 177.298 175.510 0.062 0.000 1.013 340 N CA 1.734 54.899 53.050 0.192 0.000 0.863 340 N CB -0.228 38.420 38.487 0.269 0.000 0.990 340 N HN 0.311 nan 8.380 nan 0.000 0.430 341 S N -0.243 115.449 115.700 -0.014 0.000 2.355 341 S HA 0.030 4.500 4.470 -0.000 0.000 0.222 341 S C 1.960 176.439 174.600 -0.201 0.000 1.031 341 S CA 1.059 59.194 58.200 -0.108 0.000 0.993 341 S CB -0.386 62.734 63.200 -0.133 0.000 0.859 341 S HN 0.380 nan 8.310 nan 0.000 0.453 342 A N 2.035 124.602 122.820 -0.421 0.000 1.851 342 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 342 A C 2.050 179.485 177.584 -0.249 0.000 1.195 342 A CA 1.836 53.568 52.037 -0.509 0.000 0.622 342 A CB -1.521 16.851 19.000 -1.047 0.000 0.831 342 A HN 0.760 nan 8.150 nan 0.000 0.444 343 H N -0.677 118.293 119.070 -0.167 0.000 2.353 343 H HA -0.116 4.440 4.556 -0.000 0.000 0.298 343 H C 2.590 177.882 175.328 -0.059 0.000 1.103 343 H CA 1.690 57.693 56.048 -0.074 0.000 1.293 343 H CB -0.283 29.453 29.762 -0.044 0.000 1.372 343 H HN 0.493 nan 8.280 nan 0.000 0.501 344 S N -0.016 115.714 115.700 0.051 0.000 2.400 344 S HA -0.103 4.367 4.470 -0.000 0.000 0.232 344 S C 2.114 176.710 174.600 -0.006 0.000 1.025 344 S CA 0.831 59.040 58.200 0.015 0.000 0.993 344 S CB -0.132 63.062 63.200 -0.010 0.000 0.808 344 S HN 0.536 nan 8.310 nan 0.000 0.478 345 A N -0.176 122.620 122.820 -0.041 0.000 2.259 345 A HA 0.474 4.794 4.320 -0.000 0.000 0.208 345 A C 1.557 179.141 177.584 0.000 0.000 1.201 345 A CA 0.836 52.850 52.037 -0.038 0.000 0.824 345 A CB -0.889 18.056 19.000 -0.091 0.000 0.838 345 A HN 0.931 nan 8.150 nan 0.000 0.485 346 G N -1.261 107.529 108.800 -0.017 0.000 2.166 346 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 346 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 346 G C 0.747 175.601 174.900 -0.076 0.000 0.986 346 G CA 0.975 46.062 45.100 -0.021 0.000 0.683 346 G HN 1.575 nan 8.290 nan 0.000 0.527 347 V N -2.328 117.509 119.914 -0.129 0.000 3.214 347 V HA 0.648 4.768 4.120 -0.000 0.000 0.330 347 V C 2.138 178.095 176.094 -0.227 0.000 1.403 347 V CA 0.999 63.177 62.300 -0.205 0.000 1.143 347 V CB -0.054 31.675 31.823 -0.156 0.000 1.098 347 V HN 0.698 nan 8.190 nan 0.000 0.463 348 G N 1.428 109.989 108.800 -0.399 0.000 2.469 348 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 348 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 348 G C 1.568 176.145 174.900 -0.538 0.000 1.150 348 G CA 1.473 45.995 45.100 -0.964 0.000 0.763 348 G HN 0.838 nan 8.290 nan 0.000 0.561 349 A N 0.289 122.960 122.820 -0.247 0.000 1.897 349 A HA 0.124 4.444 4.320 -0.000 0.000 0.215 349 A C 2.341 179.913 177.584 -0.020 0.000 1.181 349 A CA 1.524 53.525 52.037 -0.061 0.000 0.620 349 A CB -0.335 18.661 19.000 -0.006 0.000 0.821 349 A HN 0.397 nan 8.150 nan 0.000 0.443 350 I N -1.477 119.079 120.570 -0.024 0.000 2.202 350 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 350 I C 2.051 178.161 176.117 -0.012 0.000 1.091 350 I CA 1.103 62.403 61.300 -0.001 0.000 1.368 350 I CB -0.638 37.366 38.000 0.006 0.000 1.058 350 I HN 0.369 nan 8.210 nan 0.000 0.410 351 F N 1.295 121.173 119.950 -0.120 0.000 2.192 351 F HA -0.288 4.239 4.527 -0.000 0.000 0.301 351 F C 2.209 177.975 175.800 -0.057 0.000 1.079 351 F CA 2.136 60.081 58.000 -0.091 0.000 1.303 351 F CB -0.346 38.566 39.000 -0.148 0.000 1.024 351 F HN 0.190 nan 8.300 nan 0.000 0.494 352 D N -0.495 119.934 120.400 0.048 0.000 2.194 352 D HA -0.079 4.561 4.640 -0.000 0.000 0.204 352 D C 2.361 178.630 176.300 -0.050 0.000 0.964 352 D CA 0.639 54.660 54.000 0.034 0.000 0.846 352 D CB -0.115 40.754 40.800 0.116 0.000 0.962 352 D HN 0.316 nan 8.370 nan 0.000 0.490 353 R N 0.255 120.721 120.500 -0.056 0.000 2.115 353 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 353 R C 2.359 178.598 176.300 -0.102 0.000 1.111 353 R CA 0.457 56.520 56.100 -0.062 0.000 0.976 353 R CB -0.060 30.212 30.300 -0.045 0.000 0.870 353 R HN 0.012 nan 8.270 nan 0.000 0.445 354 V N 0.792 120.611 119.914 -0.157 0.000 2.295 354 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 354 V C 2.028 178.009 176.094 -0.188 0.000 1.049 354 V CA 1.433 63.620 62.300 -0.188 0.000 1.024 354 V CB -0.316 31.357 31.823 -0.250 0.000 0.648 354 V HN 0.215 nan 8.190 nan 0.000 0.447 355 L N 0.457 121.541 121.223 -0.232 0.000 2.046 355 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 355 L C 2.737 179.557 176.870 -0.085 0.000 1.077 355 L CA 2.788 57.533 54.840 -0.159 0.000 0.747 355 L CB -1.162 40.816 42.059 -0.136 0.000 0.896 355 L HN 0.669 nan 8.230 nan 0.000 0.432 356 T N -4.758 109.754 114.554 -0.069 0.000 2.901 356 T HA -0.042 4.308 4.350 -0.000 0.000 0.252 356 T C 1.694 176.364 174.700 -0.050 0.000 1.035 356 T CA 0.632 62.706 62.100 -0.044 0.000 1.142 356 T CB -0.316 68.536 68.868 -0.027 0.000 0.869 356 T HN 0.252 nan 8.240 nan 0.000 0.442 357 E N 0.576 120.739 120.200 -0.061 0.000 2.358 357 E HA 0.238 4.588 4.350 -0.000 0.000 0.195 357 E C 1.594 178.148 176.600 -0.076 0.000 1.010 357 E CA 0.386 56.748 56.400 -0.063 0.000 0.856 357 E CB 0.037 29.698 29.700 -0.065 0.000 0.795 357 E HN 0.514 nan 8.360 nan 0.000 0.504 358 L N -1.355 119.815 121.223 -0.089 0.000 3.260 358 L HA 0.065 4.405 4.340 -0.000 0.000 0.171 358 L C 2.047 178.873 176.870 -0.073 0.000 1.315 358 L CA -0.010 54.771 54.840 -0.098 0.000 0.886 358 L CB -0.598 41.376 42.059 -0.141 0.000 1.431 358 L HN -0.099 nan 8.230 nan 0.000 0.583 359 V N -0.055 119.814 119.914 -0.075 0.000 2.250 359 V HA -0.368 3.752 4.120 -0.000 0.000 0.253 359 V C 2.693 178.766 176.094 -0.035 0.000 1.065 359 V CA 2.471 64.743 62.300 -0.048 0.000 1.039 359 V CB -0.830 30.964 31.823 -0.048 0.000 0.647 359 V HN 0.522 nan 8.190 nan 0.000 0.446 360 S N -1.000 114.677 115.700 -0.038 0.000 2.353 360 S HA -0.227 4.243 4.470 -0.000 0.000 0.222 360 S C 2.136 176.722 174.600 -0.023 0.000 1.035 360 S CA 1.585 59.769 58.200 -0.026 0.000 1.025 360 S CB -0.240 62.946 63.200 -0.024 0.000 0.902 360 S HN 0.504 nan 8.310 nan 0.000 0.440 361 K N 0.974 121.355 120.400 -0.031 0.000 1.987 361 K HA -0.108 4.212 4.320 -0.000 0.000 0.216 361 K C 2.195 178.782 176.600 -0.022 0.000 1.051 361 K CA 1.748 58.016 56.287 -0.032 0.000 0.942 361 K CB -0.972 31.501 32.500 -0.045 0.000 0.722 361 K HN 0.474 nan 8.250 nan 0.000 0.444 362 M N 0.271 119.862 119.600 -0.015 0.000 2.108 362 M HA -0.258 4.222 4.480 -0.000 0.000 0.257 362 M C 2.413 178.732 176.300 0.030 0.000 1.071 362 M CA 1.948 57.262 55.300 0.023 0.000 1.093 362 M CB -0.400 32.249 32.600 0.082 0.000 1.345 362 M HN 0.174 nan 8.290 nan 0.000 0.403 363 R N 0.817 121.322 120.500 0.009 0.000 2.061 363 R HA -0.148 4.192 4.340 -0.000 0.000 0.230 363 R C 1.030 177.334 176.300 0.007 0.000 1.140 363 R CA 2.084 58.186 56.100 0.004 0.000 0.940 363 R CB -0.357 29.939 30.300 -0.007 0.000 0.839 363 R HN 0.213 nan 8.270 nan 0.000 0.429 364 D N 0.458 120.857 120.400 -0.001 0.000 2.417 364 D HA -0.126 4.514 4.640 -0.000 0.000 0.240 364 D C 1.051 177.349 176.300 -0.004 0.000 1.062 364 D CA 1.163 55.163 54.000 -0.001 0.000 0.959 364 D CB 0.132 40.928 40.800 -0.005 0.000 0.877 364 D HN 0.602 nan 8.370 nan 0.000 0.528 365 M N -2.786 116.811 119.600 -0.005 0.000 2.313 365 M HA 0.205 4.685 4.480 -0.000 0.000 0.400 365 M C -0.615 175.672 176.300 -0.022 0.000 0.989 365 M CA -0.285 55.001 55.300 -0.023 0.000 0.977 365 M CB 0.665 33.236 32.600 -0.047 0.000 1.808 365 M HN -0.327 nan 8.290 nan 0.000 0.613 366 Q N 1.709 121.522 119.800 0.021 0.000 2.457 366 Q HA -0.126 4.214 4.340 -0.000 0.000 0.283 366 Q C 0.021 176.065 176.000 0.072 0.000 1.234 366 Q CA 1.465 57.306 55.803 0.063 0.000 0.877 366 Q CB -1.749 27.048 28.738 0.099 0.000 1.250 366 Q HN 0.865 nan 8.270 nan 0.000 0.481 367 M N 1.635 121.271 119.600 0.060 0.000 2.338 367 M HA -0.006 4.474 4.480 -0.000 0.000 0.360 367 M C 0.404 176.795 176.300 0.153 0.000 1.547 367 M CA 0.435 55.760 55.300 0.042 0.000 1.001 367 M CB 0.329 32.935 32.600 0.011 0.000 2.008 367 M HN 0.307 nan 8.290 nan 0.000 0.464 368 D N 4.244 124.720 120.400 0.126 0.000 2.411 368 D HA 0.139 4.779 4.640 -0.000 0.000 0.251 368 D C 0.262 176.593 176.300 0.052 0.000 1.201 368 D CA -0.353 53.756 54.000 0.182 0.000 0.996 368 D CB 0.703 41.672 40.800 0.283 0.000 1.101 368 D HN 0.608 nan 8.370 nan 0.000 0.504 369 K N -1.567 118.905 120.400 0.119 0.000 2.442 369 K HA -0.035 4.285 4.320 -0.000 0.000 0.198 369 K C 1.615 178.200 176.600 -0.026 0.000 1.042 369 K CA 1.375 57.693 56.287 0.051 0.000 0.958 369 K CB -0.124 32.455 32.500 0.132 0.000 0.766 369 K HN 0.647 nan 8.250 nan 0.000 0.474 370 T N -2.776 111.753 114.554 -0.041 0.000 2.904 370 T HA 0.029 4.379 4.350 -0.000 0.000 0.243 370 T C 1.521 176.064 174.700 -0.262 0.000 1.024 370 T CA 0.289 62.295 62.100 -0.157 0.000 1.158 370 T CB -0.240 68.474 68.868 -0.257 0.000 0.867 370 T HN 0.130 nan 8.240 nan 0.000 0.429 371 E N 1.370 121.408 120.200 -0.269 0.000 2.048 371 E HA -0.180 4.170 4.350 -0.000 0.000 0.202 371 E C 2.118 178.601 176.600 -0.194 0.000 1.021 371 E CA 1.526 57.797 56.400 -0.216 0.000 0.825 371 E CB -0.511 29.114 29.700 -0.125 0.000 0.756 371 E HN 0.297 nan 8.360 nan 0.000 0.454 372 L N 0.982 122.056 121.223 -0.248 0.000 1.991 372 L HA -0.216 4.124 4.340 -0.000 0.000 0.221 372 L C 2.336 179.109 176.870 -0.163 0.000 1.079 372 L CA 2.553 57.216 54.840 -0.295 0.000 0.778 372 L CB -0.968 40.774 42.059 -0.529 0.000 0.893 372 L HN 0.196 nan 8.230 nan 0.000 0.437 373 G N -1.605 107.141 108.800 -0.090 0.000 2.442 373 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 373 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 373 G C 1.521 176.445 174.900 0.040 0.000 1.141 373 G CA 1.077 46.210 45.100 0.054 0.000 0.763 373 G HN 0.597 nan 8.290 nan 0.000 0.554 374 C N 0.285 119.553 119.300 -0.054 0.000 2.455 374 C HA 0.038 4.498 4.460 -0.000 0.000 0.281 374 C C 2.833 177.786 174.990 -0.062 0.000 1.237 374 C CA 0.598 59.583 59.018 -0.055 0.000 1.726 374 C CB -1.288 26.408 27.740 -0.074 0.000 2.068 374 C HN 0.435 nan 8.230 nan 0.000 0.466 375 L N 0.580 121.748 121.223 -0.092 0.000 2.034 375 L HA -0.283 4.057 4.340 -0.000 0.000 0.217 375 L C 2.901 179.712 176.870 -0.099 0.000 1.077 375 L CA 1.889 56.661 54.840 -0.114 0.000 0.769 375 L CB -0.727 41.249 42.059 -0.137 0.000 0.890 375 L HN 0.454 nan 8.230 nan 0.000 0.435 376 R N -0.533 119.925 120.500 -0.069 0.000 2.148 376 R HA -0.061 4.279 4.340 -0.000 0.000 0.227 376 R C 2.372 178.717 176.300 0.075 0.000 1.103 376 R CA 0.971 57.043 56.100 -0.047 0.000 0.983 376 R CB -0.383 29.851 30.300 -0.110 0.000 0.874 376 R HN 0.378 nan 8.270 nan 0.000 0.451 377 A N 1.853 124.702 122.820 0.048 0.000 1.858 377 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 377 A C 2.170 179.644 177.584 -0.184 0.000 1.190 377 A CA 1.107 53.063 52.037 -0.134 0.000 0.617 377 A CB -0.484 18.458 19.000 -0.097 0.000 0.827 377 A HN 0.131 nan 8.150 nan 0.000 0.443 378 I N -0.145 120.374 120.570 -0.085 0.000 2.091 378 I HA -0.279 3.891 4.170 -0.000 0.000 0.239 378 I C 2.386 178.488 176.117 -0.025 0.000 1.061 378 I CA 1.677 62.927 61.300 -0.082 0.000 1.317 378 I CB -0.599 37.267 38.000 -0.223 0.000 1.031 378 I HN 0.170 nan 8.210 nan 0.000 0.401 379 V N 0.788 120.668 119.914 -0.056 0.000 2.324 379 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 379 V C 2.408 178.494 176.094 -0.014 0.000 1.060 379 V CA 1.820 64.094 62.300 -0.043 0.000 1.042 379 V CB -0.726 31.044 31.823 -0.088 0.000 0.650 379 V HN 0.381 nan 8.190 nan 0.000 0.450 380 L N -0.199 120.995 121.223 -0.048 0.000 2.017 380 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 380 L C 1.292 178.187 176.870 0.041 0.000 1.073 380 L CA 1.659 56.458 54.840 -0.068 0.000 0.745 380 L CB -0.653 41.273 42.059 -0.222 0.000 0.894 380 L HN 0.305 nan 8.230 nan 0.000 0.432 381 F N 0.859 120.874 119.950 0.108 0.000 2.661 381 F HA 0.143 4.670 4.527 -0.000 0.000 0.356 381 F C 0.442 176.288 175.800 0.077 0.000 1.244 381 F CA -0.592 57.471 58.000 0.105 0.000 1.290 381 F CB -0.648 38.398 39.000 0.077 0.000 1.677 381 F HN 0.181 nan 8.300 nan 0.000 0.649 382 N N 3.924 122.772 118.700 0.246 0.000 2.546 382 N HA 0.202 4.942 4.740 -0.000 0.000 0.238 382 N C -1.433 174.161 175.510 0.140 0.000 0.984 382 N CA -2.392 50.754 53.050 0.160 0.000 0.935 382 N CB 1.039 39.589 38.487 0.106 0.000 1.122 382 N HN -0.007 nan 8.380 nan 0.000 0.510 383 P HA -0.128 nan 4.420 nan 0.000 0.218 383 P C -0.135 177.207 177.300 0.069 0.000 1.148 383 P CA 1.175 64.327 63.100 0.087 0.000 0.822 383 P CB 0.416 32.161 31.700 0.075 0.000 0.784 384 D N -0.243 120.197 120.400 0.066 0.000 2.363 384 D HA 0.001 4.641 4.640 -0.000 0.000 0.226 384 D C 0.421 176.751 176.300 0.050 0.000 1.020 384 D CA 0.459 54.488 54.000 0.049 0.000 0.892 384 D CB -0.336 40.488 40.800 0.041 0.000 0.900 384 D HN 0.140 nan 8.370 nan 0.000 0.531 385 S N 1.386 117.124 115.700 0.064 0.000 2.544 385 S HA -0.029 4.441 4.470 -0.000 0.000 0.290 385 S C 0.549 175.182 174.600 0.056 0.000 1.276 385 S CA -0.181 58.058 58.200 0.065 0.000 1.075 385 S CB 1.019 64.272 63.200 0.088 0.000 0.849 385 S HN 0.215 nan 8.310 nan 0.000 0.494 386 K N 2.110 122.538 120.400 0.048 0.000 2.440 386 K HA 0.274 4.594 4.320 -0.000 0.000 0.270 386 K C 1.470 178.098 176.600 0.046 0.000 0.980 386 K CA 0.819 57.130 56.287 0.040 0.000 0.953 386 K CB -0.289 32.231 32.500 0.034 0.000 0.925 386 K HN 0.703 nan 8.250 nan 0.000 0.497 387 G N 1.892 110.714 108.800 0.038 0.000 2.377 387 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.250 387 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.250 387 G C 0.005 174.929 174.900 0.040 0.000 1.039 387 G CA 0.301 45.424 45.100 0.038 0.000 0.625 387 G HN 0.643 nan 8.290 nan 0.000 0.526 388 L N 2.003 123.255 121.223 0.048 0.000 2.720 388 L HA 0.349 4.689 4.340 -0.000 0.000 0.289 388 L C 0.952 177.841 176.870 0.032 0.000 1.232 388 L CA 1.246 56.115 54.840 0.049 0.000 0.915 388 L CB 0.600 42.693 42.059 0.056 0.000 1.184 388 L HN 0.302 nan 8.230 nan 0.000 0.491 389 S N 6.767 122.483 115.700 0.026 0.000 2.399 389 S HA 0.285 4.755 4.470 -0.000 0.000 0.301 389 S C 0.032 174.636 174.600 0.006 0.000 1.093 389 S CA -0.426 57.783 58.200 0.014 0.000 1.077 389 S CB -0.502 62.705 63.200 0.011 0.000 0.980 389 S HN 0.834 nan 8.310 nan 0.000 0.494 390 N N 4.537 123.240 118.700 0.005 0.000 2.483 390 N HA -0.073 4.667 4.740 -0.000 0.000 0.280 390 N C -2.740 172.770 175.510 -0.000 0.000 1.315 390 N CA 0.038 53.087 53.050 -0.003 0.000 0.637 390 N CB -0.125 38.354 38.487 -0.013 0.000 0.893 390 N HN 0.372 nan 8.380 nan 0.000 0.535 391 P HA 0.062 nan 4.420 nan 0.000 0.224 391 P C 1.310 178.612 177.300 0.003 0.000 1.157 391 P CA 1.392 64.501 63.100 0.016 0.000 0.799 391 P CB 0.103 31.816 31.700 0.022 0.000 0.809 392 A N 0.562 123.378 122.820 -0.007 0.000 1.896 392 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 392 A C 2.364 179.926 177.584 -0.036 0.000 1.206 392 A CA 2.400 54.427 52.037 -0.017 0.000 0.647 392 A CB -1.470 17.518 19.000 -0.020 0.000 0.828 392 A HN 0.139 nan 8.150 nan 0.000 0.455 393 E N -0.180 119.990 120.200 -0.049 0.000 2.038 393 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 393 E C 1.898 178.420 176.600 -0.130 0.000 1.000 393 E CA 1.719 58.067 56.400 -0.088 0.000 0.803 393 E CB -0.549 29.101 29.700 -0.082 0.000 0.750 393 E HN 0.298 nan 8.360 nan 0.000 0.448 394 V N 1.110 120.972 119.914 -0.085 0.000 2.332 394 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 394 V C 2.492 178.527 176.094 -0.097 0.000 1.055 394 V CA 2.306 64.553 62.300 -0.089 0.000 1.038 394 V CB -0.729 31.128 31.823 0.057 0.000 0.651 394 V HN 0.386 nan 8.190 nan 0.000 0.450 395 E N 0.277 120.461 120.200 -0.025 0.000 2.085 395 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 395 E C 2.259 178.850 176.600 -0.015 0.000 0.994 395 E CA 1.393 57.802 56.400 0.016 0.000 0.801 395 E CB -0.214 29.500 29.700 0.023 0.000 0.743 395 E HN 0.583 nan 8.360 nan 0.000 0.453 396 A N 1.233 124.007 122.820 -0.075 0.000 1.851 396 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 396 A C 2.213 179.713 177.584 -0.139 0.000 1.195 396 A CA 1.593 53.573 52.037 -0.094 0.000 0.622 396 A CB -0.965 17.957 19.000 -0.129 0.000 0.831 396 A HN 0.302 nan 8.150 nan 0.000 0.444 397 L N -1.000 120.039 121.223 -0.306 0.000 1.963 397 L HA -0.295 4.045 4.340 -0.000 0.000 0.220 397 L C 2.840 179.544 176.870 -0.277 0.000 1.076 397 L CA 2.296 56.814 54.840 -0.536 0.000 0.772 397 L CB -0.575 40.687 42.059 -1.328 0.000 0.892 397 L HN 0.524 nan 8.230 nan 0.000 0.435 398 R N 0.103 120.513 120.500 -0.150 0.000 2.112 398 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 398 R C 2.178 178.578 176.300 0.167 0.000 1.137 398 R CA 2.088 58.267 56.100 0.133 0.000 0.944 398 R CB -0.292 30.129 30.300 0.202 0.000 0.857 398 R HN 0.447 nan 8.270 nan 0.000 0.435 399 E N 0.432 120.802 120.200 0.283 0.000 2.118 399 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 399 E C 1.948 178.737 176.600 0.315 0.000 0.992 399 E CA 1.196 57.864 56.400 0.446 0.000 0.804 399 E CB -0.151 29.666 29.700 0.194 0.000 0.741 399 E HN 0.344 nan 8.360 nan 0.000 0.458 400 K N 0.736 121.221 120.400 0.143 0.000 2.283 400 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 400 K C 1.981 178.656 176.600 0.125 0.000 1.048 400 K CA 0.398 56.743 56.287 0.096 0.000 0.948 400 K CB 0.207 32.720 32.500 0.021 0.000 0.742 400 K HN -0.072 nan 8.250 nan 0.000 0.458 401 V N -0.112 119.880 119.914 0.129 0.000 2.535 401 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 401 V C 1.434 177.598 176.094 0.116 0.000 1.045 401 V CA 1.304 63.660 62.300 0.093 0.000 1.058 401 V CB -0.485 31.365 31.823 0.045 0.000 0.689 401 V HN 0.257 nan 8.190 nan 0.000 0.461 402 Y N 0.863 121.279 120.300 0.193 0.000 2.333 402 Y HA -0.088 4.462 4.550 -0.000 0.000 0.290 402 Y C 2.486 178.438 175.900 0.087 0.000 1.144 402 Y CA 1.036 59.328 58.100 0.319 0.000 1.228 402 Y CB -0.840 37.840 38.460 0.367 0.000 0.985 402 Y HN 0.192 nan 8.280 nan 0.000 0.542 403 A N 0.039 122.992 122.820 0.222 0.000 1.841 403 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 403 A C 2.415 180.010 177.584 0.019 0.000 1.199 403 A CA 2.424 54.508 52.037 0.079 0.000 0.621 403 A CB -1.191 17.860 19.000 0.085 0.000 0.835 403 A HN 0.403 nan 8.150 nan 0.000 0.445 404 S N -0.186 115.553 115.700 0.065 0.000 2.348 404 S HA -0.143 4.327 4.470 -0.000 0.000 0.221 404 S C 1.878 176.527 174.600 0.082 0.000 1.033 404 S CA 1.324 59.571 58.200 0.079 0.000 1.010 404 S CB -0.683 62.587 63.200 0.117 0.000 0.891 404 S HN 0.487 nan 8.310 nan 0.000 0.442 405 L N 2.241 123.517 121.223 0.088 0.000 2.051 405 L HA -0.162 4.178 4.340 -0.000 0.000 0.214 405 L C 2.201 179.077 176.870 0.009 0.000 1.076 405 L CA 2.046 56.954 54.840 0.113 0.000 0.758 405 L CB -1.053 41.145 42.059 0.232 0.000 0.890 405 L HN 0.419 nan 8.230 nan 0.000 0.433 406 E N -1.030 118.951 120.200 -0.366 0.000 2.072 406 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 406 E C 2.121 178.547 176.600 -0.289 0.000 0.982 406 E CA 1.013 56.969 56.400 -0.740 0.000 0.803 406 E CB -0.148 28.819 29.700 -1.222 0.000 0.755 406 E HN 0.602 nan 8.360 nan 0.000 0.453 407 A N 0.618 123.323 122.820 -0.193 0.000 1.851 407 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 407 A C 2.094 179.506 177.584 -0.287 0.000 1.195 407 A CA 1.706 53.639 52.037 -0.173 0.000 0.622 407 A CB -1.305 17.641 19.000 -0.090 0.000 0.831 407 A HN 0.596 nan 8.150 nan 0.000 0.444 408 Y N 0.230 120.367 120.300 -0.273 0.000 2.069 408 Y HA -0.395 4.155 4.550 0.000 0.000 0.278 408 Y C 2.671 178.457 175.900 -0.190 0.000 1.175 408 Y CA 2.093 60.040 58.100 -0.255 0.000 1.134 408 Y CB -0.630 37.810 38.460 -0.033 0.000 0.965 408 Y HN 0.407 nan 8.280 nan 0.000 0.498 409 C N 0.487 119.946 119.300 0.264 0.000 2.422 409 C HA -0.147 4.313 4.460 -0.000 0.000 0.279 409 C C 2.581 177.655 174.990 0.140 0.000 1.305 409 C CA 1.195 60.405 59.018 0.321 0.000 1.757 409 C CB -1.013 26.872 27.740 0.242 0.000 1.962 409 C HN 0.552 nan 8.230 nan 0.000 0.499 410 K N 0.666 121.033 120.400 -0.054 0.000 1.978 410 K HA -0.177 4.143 4.320 -0.000 0.000 0.214 410 K C 1.538 178.104 176.600 -0.056 0.000 1.049 410 K CA 2.087 58.328 56.287 -0.077 0.000 0.939 410 K CB -0.409 32.014 32.500 -0.128 0.000 0.721 410 K HN 0.765 nan 8.250 nan 0.000 0.441 411 H N -0.619 118.432 119.070 -0.032 0.000 2.524 411 H HA 0.226 4.782 4.556 0.000 0.000 0.280 411 H C 1.121 176.372 175.328 -0.127 0.000 1.018 411 H CA 0.219 56.224 56.048 -0.071 0.000 1.165 411 H CB 0.197 29.905 29.762 -0.091 0.000 1.411 411 H HN 0.094 nan 8.280 nan 0.000 0.569 412 K N -0.339 120.076 120.400 0.026 0.000 2.435 412 K HA 0.116 4.436 4.320 -0.000 0.000 0.199 412 K C -0.541 175.841 176.600 -0.363 0.000 1.153 412 K CA 0.042 56.232 56.287 -0.162 0.000 0.974 412 K CB 0.683 32.993 32.500 -0.317 0.000 0.997 412 K HN 0.300 nan 8.250 nan 0.000 0.547 413 Y N -0.765 119.569 120.300 0.057 0.000 2.750 413 Y HA 0.268 4.818 4.550 0.000 0.000 0.247 413 Y C -2.260 173.668 175.900 0.046 0.000 1.098 413 Y CA -1.578 56.558 58.100 0.059 0.000 1.120 413 Y CB 0.990 39.496 38.460 0.077 0.000 1.210 413 Y HN 0.050 nan 8.280 nan 0.000 0.601 414 P HA -0.291 nan 4.420 nan 0.000 0.225 414 P C 0.887 178.239 177.300 0.087 0.000 1.154 414 P CA 2.076 65.230 63.100 0.091 0.000 0.885 414 P CB 0.250 31.985 31.700 0.059 0.000 0.785 415 E N -1.215 119.040 120.200 0.091 0.000 2.472 415 E HA -0.113 4.237 4.350 -0.000 0.000 0.200 415 E C 0.489 177.138 176.600 0.080 0.000 1.046 415 E CA 0.450 56.895 56.400 0.076 0.000 0.871 415 E CB -0.248 29.494 29.700 0.070 0.000 0.806 415 E HN 0.520 nan 8.360 nan 0.000 0.533 416 Q N 0.394 120.257 119.800 0.105 0.000 2.425 416 Q HA 0.129 4.469 4.340 -0.000 0.000 0.254 416 Q C -1.989 174.059 176.000 0.081 0.000 1.032 416 Q CA -1.726 54.129 55.803 0.088 0.000 0.798 416 Q CB 1.460 30.253 28.738 0.092 0.000 1.210 416 Q HN 0.030 nan 8.270 nan 0.000 0.491 417 P HA -0.114 nan 4.420 nan 0.000 0.213 417 P C 1.082 178.428 177.300 0.077 0.000 1.170 417 P CA 0.889 64.026 63.100 0.061 0.000 0.889 417 P CB 0.201 31.929 31.700 0.047 0.000 0.782 418 G N -0.711 108.127 108.800 0.063 0.000 3.061 418 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.208 418 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.208 418 G C 1.512 176.452 174.900 0.068 0.000 1.175 418 G CA -0.047 45.093 45.100 0.066 0.000 0.812 418 G HN 0.081 nan 8.290 nan 0.000 0.523 419 R N 0.389 120.934 120.500 0.075 0.000 2.122 419 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 419 R C 1.978 178.341 176.300 0.106 0.000 1.129 419 R CA 1.756 57.883 56.100 0.046 0.000 0.925 419 R CB -0.989 29.339 30.300 0.047 0.000 0.850 419 R HN 0.252 nan 8.270 nan 0.000 0.431 420 F N 0.797 120.747 119.950 -0.001 0.000 2.063 420 F HA -0.284 4.243 4.527 0.000 0.000 0.298 420 F C 2.144 177.952 175.800 0.014 0.000 1.105 420 F CA 1.934 59.944 58.000 0.017 0.000 1.215 420 F CB -1.205 37.819 39.000 0.041 0.000 0.972 420 F HN 0.242 nan 8.300 nan 0.000 0.483 421 A N 0.225 123.031 122.820 -0.023 0.000 1.849 421 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 421 A C 2.262 179.761 177.584 -0.141 0.000 1.202 421 A CA 2.340 54.299 52.037 -0.130 0.000 0.629 421 A CB -0.963 18.019 19.000 -0.031 0.000 0.834 421 A HN 0.483 nan 8.150 nan 0.000 0.447 422 K N -0.657 119.697 120.400 -0.075 0.000 2.173 422 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 422 K C 1.662 178.202 176.600 -0.100 0.000 1.046 422 K CA 1.308 57.550 56.287 -0.075 0.000 0.929 422 K CB -0.357 32.112 32.500 -0.052 0.000 0.720 422 K HN 0.334 nan 8.250 nan 0.000 0.453 423 L N 0.428 121.579 121.223 -0.120 0.000 2.240 423 L HA -0.030 4.310 4.340 -0.000 0.000 0.211 423 L C 2.077 178.850 176.870 -0.161 0.000 1.106 423 L CA 1.259 56.022 54.840 -0.129 0.000 0.793 423 L CB -0.745 41.252 42.059 -0.103 0.000 0.927 423 L HN 0.225 nan 8.230 nan 0.000 0.446 424 L N -0.981 120.108 121.223 -0.223 0.000 2.240 424 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 424 L C 2.119 178.907 176.870 -0.137 0.000 1.106 424 L CA 0.434 55.148 54.840 -0.209 0.000 0.793 424 L CB -0.112 41.761 42.059 -0.311 0.000 0.927 424 L HN 0.206 nan 8.230 nan 0.000 0.446 425 L N -0.302 120.847 121.223 -0.124 0.000 2.610 425 L HA -0.040 4.300 4.340 -0.000 0.000 0.232 425 L C 2.151 178.971 176.870 -0.084 0.000 1.149 425 L CA 0.158 54.943 54.840 -0.091 0.000 0.872 425 L CB -0.308 41.705 42.059 -0.077 0.000 0.992 425 L HN 0.273 nan 8.230 nan 0.000 0.447 426 R N -0.486 119.956 120.500 -0.096 0.000 2.254 426 R HA 0.112 4.452 4.340 -0.000 0.000 0.195 426 R C 2.021 178.260 176.300 -0.102 0.000 0.957 426 R CA 0.324 56.367 56.100 -0.096 0.000 1.024 426 R CB -0.058 30.180 30.300 -0.103 0.000 0.952 426 R HN 0.366 nan 8.270 nan 0.000 0.484 427 L N 1.018 122.181 121.223 -0.100 0.000 2.131 427 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 427 L C -0.637 176.182 176.870 -0.084 0.000 1.092 427 L CA 1.601 56.383 54.840 -0.096 0.000 0.759 427 L CB -1.354 40.655 42.059 -0.083 0.000 0.903 427 L HN 0.056 nan 8.230 nan 0.000 0.435 428 P HA -0.049 nan 4.420 nan 0.000 0.217 428 P C 1.545 178.803 177.300 -0.071 0.000 1.154 428 P CA 1.324 64.386 63.100 -0.063 0.000 0.841 428 P CB 0.074 31.742 31.700 -0.053 0.000 0.788 429 A N -0.188 122.586 122.820 -0.076 0.000 1.902 429 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 429 A C 2.132 179.657 177.584 -0.099 0.000 1.181 429 A CA 1.477 53.466 52.037 -0.080 0.000 0.623 429 A CB -1.735 17.217 19.000 -0.079 0.000 0.818 429 A HN 0.145 nan 8.150 nan 0.000 0.443 430 L N -0.113 121.040 121.223 -0.117 0.000 2.079 430 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 430 L C 2.428 179.215 176.870 -0.138 0.000 1.081 430 L CA 2.598 57.350 54.840 -0.146 0.000 0.752 430 L CB -0.537 41.425 42.059 -0.161 0.000 0.896 430 L HN 0.457 nan 8.230 nan 0.000 0.433 431 R N -0.715 119.717 120.500 -0.113 0.000 2.066 431 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 431 R C 2.358 178.601 176.300 -0.094 0.000 1.131 431 R CA 2.027 58.065 56.100 -0.103 0.000 0.955 431 R CB -1.269 28.985 30.300 -0.078 0.000 0.851 431 R HN 0.410 nan 8.270 nan 0.000 0.432 432 S N -0.000 115.652 115.700 -0.080 0.000 2.359 432 S HA -0.090 4.380 4.470 -0.000 0.000 0.222 432 S C 1.919 176.477 174.600 -0.070 0.000 1.038 432 S CA 1.752 59.912 58.200 -0.067 0.000 1.051 432 S CB -0.356 62.809 63.200 -0.058 0.000 0.944 432 S HN 0.393 nan 8.310 nan 0.000 0.433 433 I N 0.894 121.416 120.570 -0.080 0.000 2.179 433 I HA -0.142 4.028 4.170 -0.000 0.000 0.242 433 I C 2.648 178.712 176.117 -0.088 0.000 1.088 433 I CA 1.203 62.458 61.300 -0.076 0.000 1.357 433 I CB -0.856 37.087 38.000 -0.095 0.000 1.051 433 I HN 0.415 nan 8.210 nan 0.000 0.409 434 G N 0.878 109.599 108.800 -0.132 0.000 2.442 434 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 434 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 434 G C 1.744 176.546 174.900 -0.163 0.000 1.141 434 G CA 0.584 45.577 45.100 -0.178 0.000 0.763 434 G HN 0.264 nan 8.290 nan 0.000 0.554 435 L N -0.382 120.768 121.223 -0.122 0.000 2.012 435 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 435 L C 2.897 179.720 176.870 -0.078 0.000 1.073 435 L CA 1.569 56.353 54.840 -0.094 0.000 0.748 435 L CB -0.238 41.780 42.059 -0.070 0.000 0.891 435 L HN 0.156 nan 8.230 nan 0.000 0.431 436 K N -0.395 119.969 120.400 -0.060 0.000 2.026 436 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 436 K C 2.120 178.737 176.600 0.029 0.000 1.048 436 K CA 1.710 57.971 56.287 -0.043 0.000 0.929 436 K CB -0.712 31.798 32.500 0.017 0.000 0.713 436 K HN 0.302 nan 8.250 nan 0.000 0.439 437 C N 0.263 119.602 119.300 0.066 0.000 2.398 437 C HA -0.111 4.349 4.460 -0.000 0.000 0.276 437 C C 2.512 177.494 174.990 -0.013 0.000 1.222 437 C CA 0.698 59.775 59.018 0.099 0.000 1.746 437 C CB -0.964 26.778 27.740 0.004 0.000 2.039 437 C HN 0.506 nan 8.230 nan 0.000 0.470 438 L N 0.677 121.816 121.223 -0.140 0.000 2.079 438 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 438 L C 2.664 179.390 176.870 -0.240 0.000 1.081 438 L CA 2.053 56.736 54.840 -0.262 0.000 0.752 438 L CB -0.862 41.070 42.059 -0.212 0.000 0.896 438 L HN 0.557 nan 8.230 nan 0.000 0.433 439 E N -1.143 118.995 120.200 -0.104 0.000 2.072 439 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 439 E C 2.091 178.605 176.600 -0.143 0.000 0.985 439 E CA 1.011 57.371 56.400 -0.067 0.000 0.801 439 E CB 0.013 29.610 29.700 -0.171 0.000 0.750 439 E HN 0.553 nan 8.360 nan 0.000 0.452 440 H N 0.332 119.317 119.070 -0.141 0.000 2.353 440 H HA -0.101 4.455 4.556 0.000 0.000 0.300 440 H C 2.429 177.554 175.328 -0.338 0.000 1.090 440 H CA 1.258 57.121 56.048 -0.308 0.000 1.327 440 H CB -0.146 29.441 29.762 -0.292 0.000 1.383 440 H HN 0.248 nan 8.280 nan 0.000 0.508 441 L N -0.156 121.046 121.223 -0.035 0.000 2.042 441 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 441 L C 2.465 179.305 176.870 -0.050 0.000 1.076 441 L CA 1.139 55.987 54.840 0.013 0.000 0.749 441 L CB -0.532 41.472 42.059 -0.091 0.000 0.893 441 L HN 0.139 nan 8.230 nan 0.000 0.432 442 F N -1.412 118.592 119.950 0.090 0.000 2.171 442 F HA -0.288 4.239 4.527 0.000 0.000 0.300 442 F C 2.342 178.160 175.800 0.030 0.000 1.090 442 F CA 1.121 59.158 58.000 0.060 0.000 1.293 442 F CB -0.330 38.689 39.000 0.032 0.000 1.013 442 F HN 0.000 nan 8.300 nan 0.000 0.486 443 F N 0.115 120.060 119.950 -0.010 0.000 2.102 443 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 443 F C 1.935 177.716 175.800 -0.031 0.000 1.105 443 F CA 1.538 59.482 58.000 -0.093 0.000 1.239 443 F CB -0.681 38.157 39.000 -0.269 0.000 0.991 443 F HN -0.131 nan 8.300 nan 0.000 0.474 444 F N 0.166 120.293 119.950 0.295 0.000 2.546 444 F HA -0.135 4.392 4.527 0.000 0.000 0.298 444 F C 2.383 178.213 175.800 0.051 0.000 1.120 444 F CA 0.754 58.861 58.000 0.177 0.000 1.456 444 F CB -0.281 38.823 39.000 0.172 0.000 1.088 444 F HN -0.022 nan 8.300 nan 0.000 0.572 445 K N 0.401 120.919 120.400 0.196 0.000 2.141 445 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 445 K C 1.126 177.757 176.600 0.052 0.000 1.045 445 K CA 0.541 56.912 56.287 0.140 0.000 0.971 445 K CB 0.031 32.648 32.500 0.194 0.000 0.795 445 K HN 0.137 nan 8.250 nan 0.000 0.459 446 L N 2.292 123.509 121.223 -0.010 0.000 2.862 446 L HA 0.141 4.481 4.340 -0.000 0.000 0.240 446 L C 0.642 177.403 176.870 -0.181 0.000 1.283 446 L CA 0.477 55.272 54.840 -0.074 0.000 1.117 446 L CB 0.335 42.352 42.059 -0.069 0.000 1.444 446 L HN 0.224 nan 8.230 nan 0.000 0.456 447 I N -1.080 119.391 120.570 -0.165 0.000 4.481 447 I HA 0.161 4.331 4.170 -0.000 0.000 0.353 447 I C 1.641 177.734 176.117 -0.041 0.000 1.296 447 I CA 0.275 61.469 61.300 -0.177 0.000 1.228 447 I CB -0.037 37.760 38.000 -0.339 0.000 1.725 447 I HN 0.328 nan 8.210 nan 0.000 0.608 448 G N 2.010 110.803 108.800 -0.012 0.000 2.454 448 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.323 448 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.323 448 G C 0.839 175.760 174.900 0.035 0.000 0.933 448 G CA 1.370 46.483 45.100 0.022 0.000 0.803 448 G HN 0.325 nan 8.290 nan 0.000 0.511 449 D N -0.564 119.868 120.400 0.053 0.000 2.216 449 D HA 0.039 4.679 4.640 -0.000 0.000 0.208 449 D C 1.453 177.770 176.300 0.027 0.000 0.960 449 D CA 1.003 55.031 54.000 0.046 0.000 0.861 449 D CB 0.047 40.885 40.800 0.063 0.000 0.985 449 D HN 0.351 nan 8.370 nan 0.000 0.493 450 T N 2.552 117.127 114.554 0.035 0.000 2.869 450 T HA 0.325 4.675 4.350 -0.000 0.000 0.295 450 T C -2.414 172.291 174.700 0.009 0.000 0.987 450 T CA -1.178 60.913 62.100 -0.014 0.000 1.109 450 T CB 1.608 70.439 68.868 -0.062 0.000 0.932 450 T HN -0.070 nan 8.240 nan 0.000 0.518 451 P HA 0.334 nan 4.420 nan 0.000 0.279 451 P C -0.685 176.622 177.300 0.012 0.000 1.318 451 P CA -0.204 62.900 63.100 0.006 0.000 0.819 451 P CB -0.085 31.614 31.700 -0.002 0.000 0.927 452 I N 3.277 123.864 120.570 0.028 0.000 2.315 452 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 452 I C 0.860 176.994 176.117 0.027 0.000 1.006 452 I CA -0.559 60.758 61.300 0.029 0.000 1.265 452 I CB 0.833 38.863 38.000 0.049 0.000 1.387 452 I HN 0.194 nan 8.210 nan 0.000 0.475 453 D N 3.243 123.657 120.400 0.024 0.000 2.346 453 D HA 0.011 4.651 4.640 -0.000 0.000 0.249 453 D C 1.479 177.808 176.300 0.048 0.000 1.308 453 D CA 0.273 54.300 54.000 0.044 0.000 0.987 453 D CB 0.682 41.523 40.800 0.068 0.000 1.114 453 D HN 0.620 nan 8.370 nan 0.000 0.529 454 T N -2.639 111.963 114.554 0.079 0.000 2.812 454 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 454 T C 2.043 176.805 174.700 0.103 0.000 1.042 454 T CA 0.565 62.715 62.100 0.082 0.000 1.140 454 T CB -0.580 68.342 68.868 0.089 0.000 0.870 454 T HN 0.426 nan 8.240 nan 0.000 0.445 455 F N 1.188 121.053 119.950 -0.142 0.000 2.051 455 F HA -0.032 4.495 4.527 -0.000 0.000 0.296 455 F C 2.278 177.872 175.800 -0.345 0.000 1.122 455 F CA 0.659 58.463 58.000 -0.328 0.000 1.201 455 F CB -0.153 38.410 39.000 -0.728 0.000 0.978 455 F HN 0.124 nan 8.300 nan 0.000 0.472 456 L N 0.714 121.766 121.223 -0.286 0.000 2.129 456 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 456 L C 2.061 178.791 176.870 -0.233 0.000 1.087 456 L CA 1.620 56.193 54.840 -0.445 0.000 0.757 456 L CB -0.876 41.005 42.059 -0.297 0.000 0.896 456 L HN 0.236 nan 8.230 nan 0.000 0.434 457 M N -1.021 118.534 119.600 -0.074 0.000 2.319 457 M HA -0.162 4.318 4.480 -0.000 0.000 0.265 457 M C 2.124 178.444 176.300 0.033 0.000 1.068 457 M CA 1.325 56.630 55.300 0.008 0.000 1.118 457 M CB -0.496 32.126 32.600 0.037 0.000 1.395 457 M HN 0.478 nan 8.290 nan 0.000 0.435 458 E N -0.233 119.980 120.200 0.022 0.000 2.076 458 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 458 E C 1.818 178.438 176.600 0.033 0.000 0.979 458 E CA 0.655 57.088 56.400 0.055 0.000 0.807 458 E CB 0.264 30.030 29.700 0.109 0.000 0.761 458 E HN 0.282 nan 8.360 nan 0.000 0.454 459 M N 0.364 119.899 119.600 -0.109 0.000 2.460 459 M HA -0.043 4.437 4.480 -0.000 0.000 0.263 459 M C 1.728 178.131 176.300 0.172 0.000 1.071 459 M CA 0.921 56.143 55.300 -0.130 0.000 1.096 459 M CB -0.174 31.911 32.600 -0.858 0.000 1.408 459 M HN 0.215 nan 8.290 nan 0.000 0.463 460 L N -0.884 120.430 121.223 0.151 0.000 2.607 460 L HA 0.135 4.475 4.340 -0.000 0.000 0.228 460 L C 0.054 177.136 176.870 0.352 0.000 1.123 460 L CA 0.088 55.136 54.840 0.347 0.000 0.890 460 L CB 0.270 42.485 42.059 0.260 0.000 1.103 460 L HN 0.148 nan 8.230 nan 0.000 0.468 461 E N 0.121 120.442 120.200 0.202 0.000 2.199 461 E HA 0.553 4.903 4.350 -0.000 0.000 0.269 461 E C -0.403 176.261 176.600 0.106 0.000 0.899 461 E CA -0.352 56.130 56.400 0.136 0.000 0.772 461 E CB 2.019 31.776 29.700 0.095 0.000 1.155 461 E HN 0.139 nan 8.360 nan 0.000 0.408 462 A N 4.045 126.903 122.820 0.063 0.000 2.351 462 A HA 0.484 4.804 4.320 -0.000 0.000 0.257 462 A C -1.696 175.915 177.584 0.046 0.000 1.087 462 A CA -0.963 51.104 52.037 0.049 0.000 0.798 462 A CB -0.409 18.598 19.000 0.011 0.000 1.033 462 A HN 0.623 nan 8.150 nan 0.000 0.488 463 P HA 0.000 nan 4.420 nan 0.000 0.216 463 P CA 0.000 63.125 63.100 0.042 0.000 0.800 463 P CB 0.000 31.728 31.700 0.047 0.000 0.726