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 2of4_1_A DATA FIRST_RESID 231 DATA SEQUENCE KPWWEDEWEV PRETLKLVER LGAGQFGEVW MGYYNGHTKV AVKSLKQGSM DATA SEQUENCE SPDAFLAEAN LMKQLQHQRL VRLYAVVTQE PIYIITEYME NGSLVDFLKT DATA SEQUENCE PSGIKLTINK LLDMAAQIAE GMAFIEERNY IHRDLRAANI LVSDTLSCKI DATA SEQUENCE ADFGLARLIE DNEYTAREGA KFPIKWTAPE AINYGTFTIK SDVWSFGILL DATA SEQUENCE TEIVTHGRIP YPGMTNPEVI QNLERGYRMV RPDNCPEELY QLMRLCWKER DATA SEQUENCE PEDRPTFDYL RSVLEDFFTA T 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 K HA 0.000 nan 4.320 nan 0.000 0.191 231 K C 0.000 176.470 176.600 -0.217 0.000 0.988 231 K CA 0.000 56.218 56.287 -0.116 0.000 0.838 231 K CB 0.000 32.446 32.500 -0.091 0.000 1.064 232 P HA -0.023 nan 4.420 nan 0.000 0.271 232 P C 0.843 177.708 177.300 -0.725 0.000 1.218 232 P CA -0.353 62.241 63.100 -0.843 0.000 0.780 232 P CB 0.302 30.990 31.700 -1.687 0.000 0.901 233 W N 2.605 123.640 121.300 -0.442 0.000 2.331 233 W HA -0.174 4.486 4.660 0.000 0.000 0.291 233 W C 1.029 177.519 176.519 -0.049 0.000 1.214 233 W CA 0.827 58.088 57.345 -0.140 0.000 1.228 233 W CB -1.580 27.890 29.460 0.018 0.000 1.135 233 W HN 0.512 nan 8.180 nan 0.000 0.537 234 W N 1.518 122.337 121.300 -0.802 0.000 3.077 234 W HA 0.274 4.934 4.660 0.000 0.000 0.245 234 W C 1.188 177.553 176.519 -0.256 0.000 1.316 234 W CA 0.944 57.869 57.345 -0.701 0.000 1.537 234 W CB -0.988 27.819 29.460 -1.087 0.000 1.131 234 W HN -0.060 nan 8.180 nan 0.000 0.695 235 E N -0.067 119.910 120.200 -0.373 0.000 2.541 235 E HA -0.023 4.327 4.350 0.000 0.000 0.219 235 E C -0.335 176.206 176.600 -0.098 0.000 0.922 235 E CA -0.185 56.103 56.400 -0.187 0.000 1.095 235 E CB 0.133 29.672 29.700 -0.268 0.000 1.112 235 E HN 0.023 nan 8.360 nan 0.000 0.516 236 D N 1.314 121.678 120.400 -0.060 0.000 2.383 236 D HA -0.010 4.630 4.640 0.000 0.000 0.252 236 D C 0.669 177.000 176.300 0.052 0.000 1.166 236 D CA 0.184 54.215 54.000 0.052 0.000 0.879 236 D CB 1.124 42.014 40.800 0.150 0.000 1.164 236 D HN -0.164 nan 8.370 nan 0.000 0.462 237 E N 2.744 122.906 120.200 -0.063 0.000 2.204 237 E HA -0.118 4.232 4.350 0.000 0.000 0.195 237 E C 1.101 177.536 176.600 -0.275 0.000 0.990 237 E CA 0.967 57.204 56.400 -0.272 0.000 0.821 237 E CB -0.085 29.247 29.700 -0.613 0.000 0.750 237 E HN 0.659 nan 8.360 nan 0.000 0.477 238 W N 0.934 122.249 121.300 0.026 0.000 2.863 238 W HA 0.171 4.831 4.660 0.000 0.000 0.258 238 W C 0.505 177.064 176.519 0.066 0.000 1.298 238 W CA -0.204 57.160 57.345 0.030 0.000 1.451 238 W CB -0.090 29.385 29.460 0.024 0.000 1.107 238 W HN 0.081 nan 8.180 nan 0.000 0.641 239 E N 1.716 122.092 120.200 0.294 0.000 2.376 239 E HA 0.197 4.547 4.350 0.000 0.000 0.266 239 E C -0.351 176.382 176.600 0.222 0.000 1.009 239 E CA 0.187 56.744 56.400 0.261 0.000 0.902 239 E CB 0.871 30.771 29.700 0.332 0.000 0.972 239 E HN -0.102 nan 8.360 nan 0.000 0.439 240 V N 1.848 121.885 119.914 0.204 0.000 3.007 240 V HA 0.701 4.821 4.120 0.000 0.000 0.311 240 V C -2.597 173.601 176.094 0.174 0.000 1.120 240 V CA -2.650 59.778 62.300 0.213 0.000 0.980 240 V CB 1.675 33.666 31.823 0.279 0.000 1.033 240 V HN 0.601 nan 8.190 nan 0.000 0.429 241 P HA 0.326 nan 4.420 nan 0.000 0.268 241 P C 0.513 177.873 177.300 0.101 0.000 1.204 241 P CA -0.147 63.009 63.100 0.094 0.000 0.768 241 P CB 0.626 32.377 31.700 0.084 0.000 0.842 242 R N 2.323 122.857 120.500 0.057 0.000 2.159 242 R HA -0.195 4.145 4.340 0.000 0.000 0.237 242 R C 1.007 177.356 176.300 0.082 0.000 1.131 242 R CA 1.529 57.681 56.100 0.086 0.000 0.982 242 R CB -0.030 30.276 30.300 0.009 0.000 0.868 242 R HN 0.454 nan 8.270 nan 0.000 0.453 243 E N -0.669 119.555 120.200 0.040 0.000 2.267 243 E HA -0.135 4.215 4.350 0.000 0.000 0.197 243 E C 1.654 178.253 176.600 -0.000 0.000 0.998 243 E CA 1.734 58.143 56.400 0.015 0.000 0.830 243 E CB -0.161 29.539 29.700 0.000 0.000 0.751 243 E HN 0.492 nan 8.360 nan 0.000 0.491 244 T N -1.984 112.580 114.554 0.017 0.000 3.160 244 T HA 0.078 4.428 4.350 0.000 0.000 0.257 244 T C 0.587 175.263 174.700 -0.041 0.000 1.147 244 T CA 0.160 62.210 62.100 -0.084 0.000 1.064 244 T CB -0.115 68.695 68.868 -0.096 0.000 0.949 244 T HN -0.052 nan 8.240 nan 0.000 0.526 245 L N 0.941 122.203 121.223 0.066 0.000 2.334 245 L HA 0.587 4.928 4.340 0.000 0.000 0.276 245 L C -0.204 176.686 176.870 0.033 0.000 1.014 245 L CA -1.035 53.858 54.840 0.089 0.000 0.815 245 L CB 2.129 44.268 42.059 0.134 0.000 1.268 245 L HN -0.008 nan 8.230 nan 0.000 0.428 246 K N 3.440 123.861 120.400 0.034 0.000 2.535 246 K HA 0.432 4.752 4.320 0.000 0.000 0.253 246 K C -1.562 175.036 176.600 -0.003 0.000 0.953 246 K CA -0.784 55.513 56.287 0.017 0.000 0.863 246 K CB 1.251 33.783 32.500 0.053 0.000 1.111 246 K HN 0.350 nan 8.250 nan 0.000 0.431 247 L N 4.931 126.089 121.223 -0.110 0.000 2.313 247 L HA 0.128 4.468 4.340 0.000 0.000 0.282 247 L C 0.851 177.741 176.870 0.032 0.000 1.092 247 L CA 0.228 54.972 54.840 -0.160 0.000 0.831 247 L CB 1.284 42.963 42.059 -0.634 0.000 1.159 247 L HN 0.541 nan 8.230 nan 0.000 0.442 248 V N 1.467 121.488 119.914 0.179 0.000 2.690 248 V HA 0.200 4.320 4.120 0.000 0.000 0.240 248 V C 0.567 176.843 176.094 0.303 0.000 1.078 248 V CA 0.330 62.762 62.300 0.221 0.000 1.102 248 V CB 0.257 32.188 31.823 0.179 0.000 0.800 248 V HN 0.796 nan 8.190 nan 0.000 0.479 249 E N 0.402 120.771 120.200 0.282 0.000 2.292 249 E HA 0.391 4.741 4.350 0.000 0.000 0.272 249 E C -0.750 175.766 176.600 -0.140 0.000 0.881 249 E CA -0.735 55.717 56.400 0.086 0.000 0.754 249 E CB 2.104 31.811 29.700 0.012 0.000 1.201 249 E HN 0.201 nan 8.360 nan 0.000 0.425 250 R N 4.664 124.761 120.500 -0.672 0.000 2.265 250 R HA 0.225 4.565 4.340 0.000 0.000 0.314 250 R C 0.528 176.532 176.300 -0.493 0.000 1.053 250 R CA 0.023 55.447 56.100 -1.126 0.000 0.931 250 R CB 0.479 29.857 30.300 -1.536 0.000 1.024 250 R HN 0.615 nan 8.270 nan 0.000 0.457 251 L N 2.919 123.936 121.223 -0.345 0.000 2.463 251 L HA 0.388 4.728 4.340 0.000 0.000 0.219 251 L C 0.977 177.765 176.870 -0.137 0.000 1.088 251 L CA 0.149 54.898 54.840 -0.152 0.000 0.849 251 L CB 0.502 42.542 42.059 -0.032 0.000 1.012 251 L HN 0.783 nan 8.230 nan 0.000 0.468 252 G N -0.174 108.515 108.800 -0.184 0.000 2.655 252 G HA2 0.657 4.617 3.960 0.000 0.000 0.296 252 G HA3 0.657 4.617 3.960 0.000 0.000 0.296 252 G C -2.049 172.781 174.900 -0.116 0.000 1.485 252 G CA 0.041 45.072 45.100 -0.115 0.000 0.869 252 G HN 0.013 nan 8.290 nan 0.000 0.540 253 A N -0.166 122.607 122.820 -0.079 0.000 2.422 253 A HA 1.033 5.353 4.320 0.000 0.000 0.302 253 A C 0.204 177.770 177.584 -0.029 0.000 1.041 253 A CA 0.078 52.088 52.037 -0.045 0.000 0.708 253 A CB 1.955 20.918 19.000 -0.062 0.000 1.257 253 A HN 2.170 nan 8.150 nan 0.000 0.414 254 G N -0.617 108.174 108.800 -0.015 0.000 2.749 254 G HA2 0.434 4.394 3.960 0.000 0.000 0.300 254 G HA3 0.434 4.394 3.960 0.000 0.000 0.300 254 G C 0.343 175.164 174.900 -0.131 0.000 1.352 254 G CA 0.287 45.351 45.100 -0.060 0.000 0.789 254 G HN 0.770 nan 8.290 nan 0.000 0.509 255 Q N -1.271 118.345 119.800 -0.306 0.000 2.135 255 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 255 Q C 1.275 176.948 176.000 -0.545 0.000 0.981 255 Q CA 1.968 57.450 55.803 -0.535 0.000 0.856 255 Q CB -0.188 28.005 28.738 -0.908 0.000 0.902 255 Q HN 0.450 nan 8.270 nan 0.000 0.425 256 F N -0.998 118.965 119.950 0.022 0.000 2.727 256 F HA 0.431 4.958 4.527 0.000 0.000 0.302 256 F C 1.017 176.826 175.800 0.015 0.000 1.097 256 F CA 0.472 58.486 58.000 0.022 0.000 1.330 256 F CB 0.998 40.032 39.000 0.057 0.000 1.084 256 F HN 0.181 nan 8.300 nan 0.000 0.578 257 G N -0.205 108.679 108.800 0.139 0.000 2.339 257 G HA2 0.202 4.162 3.960 0.000 0.000 0.275 257 G HA3 0.202 4.162 3.960 0.000 0.000 0.275 257 G C -1.448 173.541 174.900 0.150 0.000 1.323 257 G CA -1.039 44.140 45.100 0.131 0.000 0.927 257 G HN 0.037 nan 8.290 nan 0.000 0.486 258 E N -1.714 118.612 120.200 0.211 0.000 2.378 258 E HA 0.696 5.046 4.350 0.000 0.000 0.265 258 E C -1.164 175.600 176.600 0.274 0.000 0.932 258 E CA -0.985 55.549 56.400 0.222 0.000 0.795 258 E CB 3.013 32.929 29.700 0.360 0.000 1.296 258 E HN 0.405 nan 8.360 nan 0.000 0.438 259 V N 1.335 121.344 119.914 0.158 0.000 2.577 259 V HA 0.422 4.542 4.120 0.000 0.000 0.303 259 V C -1.378 174.764 176.094 0.081 0.000 1.042 259 V CA -0.799 61.606 62.300 0.175 0.000 0.872 259 V CB 0.883 32.758 31.823 0.086 0.000 0.998 259 V HN 0.603 nan 8.190 nan 0.000 0.423 260 W N 3.584 124.862 121.300 -0.036 0.000 2.820 260 W HA 0.742 5.402 4.660 0.000 0.000 0.350 260 W C -0.134 176.334 176.519 -0.085 0.000 1.116 260 W CA -0.876 56.434 57.345 -0.060 0.000 1.146 260 W CB 1.590 30.993 29.460 -0.095 0.000 1.433 260 W HN 0.308 nan 8.180 nan 0.000 0.561 261 M N 2.321 122.003 119.600 0.137 0.000 2.205 261 M HA 0.688 5.169 4.480 0.000 0.000 0.344 261 M C -0.423 175.793 176.300 -0.140 0.000 1.085 261 M CA 0.078 55.293 55.300 -0.142 0.000 1.001 261 M CB 0.558 33.010 32.600 -0.247 0.000 1.626 261 M HN 0.654 nan 8.290 nan 0.000 0.442 262 G N 3.693 112.309 108.800 -0.307 0.000 2.749 262 G HA2 0.650 4.610 3.960 0.000 0.000 0.300 262 G HA3 0.650 4.610 3.960 0.000 0.000 0.300 262 G C -2.395 172.207 174.900 -0.496 0.000 1.352 262 G CA -0.382 44.556 45.100 -0.269 0.000 0.789 262 G HN 0.590 nan 8.290 nan 0.000 0.509 263 Y N -0.803 119.496 120.300 -0.001 0.000 2.425 263 Y HA 0.536 5.086 4.550 0.000 0.000 0.344 263 Y C -0.938 175.011 175.900 0.082 0.000 0.969 263 Y CA -0.706 57.414 58.100 0.032 0.000 1.052 263 Y CB 2.388 40.837 38.460 -0.019 0.000 1.215 263 Y HN 0.602 nan 8.280 nan 0.000 0.451 264 Y N 3.408 123.812 120.300 0.173 0.000 2.330 264 Y HA 0.285 4.835 4.550 0.000 0.000 0.336 264 Y C 0.537 176.502 175.900 0.108 0.000 1.036 264 Y CA -1.025 57.152 58.100 0.129 0.000 1.125 264 Y CB 0.634 39.180 38.460 0.143 0.000 1.194 264 Y HN 0.856 nan 8.280 nan 0.000 0.469 265 N N 4.432 122.752 118.700 -0.634 0.000 2.716 265 N HA -0.300 4.440 4.740 0.000 0.000 0.250 265 N C 0.998 176.352 175.510 -0.259 0.000 1.033 265 N CA 0.543 53.308 53.050 -0.476 0.000 0.727 265 N CB -0.911 37.243 38.487 -0.555 0.000 0.950 265 N HN 1.240 nan 8.380 nan 0.000 0.541 266 G N -0.407 108.261 108.800 -0.219 0.000 2.562 266 G HA2 -0.406 3.554 3.960 0.000 0.000 0.241 266 G HA3 -0.406 3.554 3.960 0.000 0.000 0.241 266 G C 0.552 175.187 174.900 -0.441 0.000 1.120 266 G CA 0.916 45.792 45.100 -0.373 0.000 0.673 266 G HN 0.646 nan 8.290 nan 0.000 0.519 267 H N 0.489 119.578 119.070 0.032 0.000 2.639 267 H HA 0.203 4.759 4.556 0.000 0.000 0.267 267 H C 0.625 176.102 175.328 0.248 0.000 0.958 267 H CA 1.194 57.285 56.048 0.072 0.000 1.221 267 H CB 0.349 30.136 29.762 0.041 0.000 1.446 267 H HN 0.378 nan 8.280 nan 0.000 0.512 268 T N 2.432 117.231 114.554 0.407 0.000 2.738 268 T HA 0.159 4.509 4.350 0.000 0.000 0.298 268 T C 0.395 175.300 174.700 0.341 0.000 0.962 268 T CA -0.504 61.826 62.100 0.383 0.000 0.972 268 T CB 1.758 70.845 68.868 0.365 0.000 0.928 268 T HN 0.082 nan 8.240 nan 0.000 0.474 269 K N 3.240 123.764 120.400 0.206 0.000 2.451 269 K HA 0.344 4.664 4.320 0.000 0.000 0.280 269 K C -0.011 176.569 176.600 -0.033 0.000 1.020 269 K CA -0.228 55.956 56.287 -0.171 0.000 1.008 269 K CB 0.163 32.572 32.500 -0.151 0.000 0.917 269 K HN 0.521 nan 8.250 nan 0.000 0.478 270 V N -0.244 119.562 119.914 -0.180 0.000 3.181 270 V HA 0.861 4.981 4.120 0.000 0.000 0.308 270 V C -1.160 174.874 176.094 -0.099 0.000 1.214 270 V CA -1.239 61.032 62.300 -0.048 0.000 1.053 270 V CB 1.721 33.596 31.823 0.088 0.000 1.069 270 V HN 0.749 nan 8.190 nan 0.000 0.441 271 A N 0.887 123.701 122.820 -0.010 0.000 2.318 271 A HA 0.874 5.194 4.320 0.000 0.000 0.324 271 A C -0.812 176.779 177.584 0.013 0.000 1.170 271 A CA -0.670 51.403 52.037 0.061 0.000 0.810 271 A CB 1.487 20.547 19.000 0.101 0.000 1.198 271 A HN 1.397 nan 8.150 nan 0.000 0.484 272 V N 3.122 123.053 119.914 0.029 0.000 2.407 272 V HA 0.341 4.462 4.120 0.000 0.000 0.291 272 V C 0.029 176.153 176.094 0.049 0.000 1.018 272 V CA -0.623 61.654 62.300 -0.038 0.000 0.842 272 V CB 1.486 33.165 31.823 -0.241 0.000 0.996 272 V HN 0.912 nan 8.190 nan 0.000 0.426 273 K N 3.559 124.024 120.400 0.109 0.000 2.248 273 K HA 0.565 4.885 4.320 0.000 0.000 0.281 273 K C 0.042 176.868 176.600 0.378 0.000 1.054 273 K CA -0.170 56.267 56.287 0.250 0.000 0.903 273 K CB 0.979 33.630 32.500 0.253 0.000 1.077 273 K HN 0.811 nan 8.250 nan 0.000 0.474 274 S N 4.328 120.226 115.700 0.330 0.000 2.473 274 S HA 0.370 4.840 4.470 0.000 0.000 0.307 274 S C -0.691 173.953 174.600 0.073 0.000 1.094 274 S CA -1.121 57.276 58.200 0.328 0.000 1.070 274 S CB 1.295 64.692 63.200 0.328 0.000 1.019 274 S HN 0.545 nan 8.310 nan 0.000 0.480 275 L N 2.469 123.494 121.223 -0.331 0.000 2.305 275 L HA 0.483 4.824 4.340 0.000 0.000 0.281 275 L C 0.193 176.926 176.870 -0.228 0.000 1.085 275 L CA -0.182 54.290 54.840 -0.614 0.000 0.813 275 L CB 0.737 41.967 42.059 -1.382 0.000 1.157 275 L HN 0.875 nan 8.230 nan 0.000 0.436 276 K N 4.231 124.572 120.400 -0.097 0.000 2.338 276 K HA 0.143 4.463 4.320 0.000 0.000 0.290 276 K C -0.345 176.229 176.600 -0.044 0.000 1.069 276 K CA -0.238 56.031 56.287 -0.029 0.000 0.941 276 K CB 0.313 32.824 32.500 0.018 0.000 1.023 276 K HN 0.702 nan 8.250 nan 0.000 0.477 277 Q N 2.178 121.945 119.800 -0.054 0.000 2.269 277 Q HA 0.024 4.364 4.340 0.000 0.000 0.300 277 Q C 1.088 177.078 176.000 -0.018 0.000 1.070 277 Q CA 1.704 57.477 55.803 -0.050 0.000 0.957 277 Q CB 0.584 29.293 28.738 -0.048 0.000 1.131 277 Q HN 0.991 nan 8.270 nan 0.000 0.377 278 G N 1.259 110.054 108.800 -0.008 0.000 2.225 278 G HA2 -0.375 3.585 3.960 0.000 0.000 0.254 278 G HA3 -0.375 3.585 3.960 0.000 0.000 0.254 278 G C 1.041 175.967 174.900 0.043 0.000 0.988 278 G CA 0.657 45.764 45.100 0.013 0.000 0.625 278 G HN 0.773 nan 8.290 nan 0.000 0.527 279 S N -0.396 115.343 115.700 0.065 0.000 2.428 279 S HA 0.403 4.873 4.470 0.000 0.000 0.230 279 S C 1.057 175.803 174.600 0.243 0.000 1.014 279 S CA 1.678 59.967 58.200 0.149 0.000 0.957 279 S CB -0.265 63.045 63.200 0.184 0.000 0.784 279 S HN 1.874 nan 8.310 nan 0.000 0.499 280 M N -1.221 118.462 119.600 0.138 0.000 2.895 280 M HA 0.490 4.970 4.480 0.000 0.000 0.271 280 M C -0.760 175.558 176.300 0.029 0.000 1.174 280 M CA -0.729 54.617 55.300 0.076 0.000 0.816 280 M CB 1.333 33.934 32.600 0.003 0.000 1.647 280 M HN -0.122 nan 8.290 nan 0.000 0.506 281 S N 0.802 116.513 115.700 0.019 0.000 2.537 281 S HA 0.321 4.791 4.470 0.000 0.000 0.286 281 S C -1.959 172.671 174.600 0.050 0.000 1.299 281 S CA -0.758 57.457 58.200 0.025 0.000 1.067 281 S CB 0.471 63.684 63.200 0.021 0.000 0.864 281 S HN 0.591 nan 8.310 nan 0.000 0.494 282 P HA -0.061 nan 4.420 nan 0.000 0.217 282 P C 0.890 178.266 177.300 0.126 0.000 1.150 282 P CA 0.986 64.129 63.100 0.073 0.000 0.832 282 P CB 0.100 31.818 31.700 0.029 0.000 0.787 283 D N -0.541 119.905 120.400 0.076 0.000 2.117 283 D HA -0.134 4.506 4.640 0.000 0.000 0.198 283 D C 1.919 178.252 176.300 0.056 0.000 0.982 283 D CA 1.324 55.360 54.000 0.060 0.000 0.828 283 D CB -0.564 40.259 40.800 0.037 0.000 0.967 283 D HN -0.046 nan 8.370 nan 0.000 0.464 284 A N -0.407 122.445 122.820 0.054 0.000 1.902 284 A HA -0.111 4.209 4.320 0.000 0.000 0.217 284 A C 2.154 179.767 177.584 0.047 0.000 1.181 284 A CA 1.235 53.287 52.037 0.025 0.000 0.623 284 A CB -1.200 17.799 19.000 -0.002 0.000 0.818 284 A HN 0.427 nan 8.150 nan 0.000 0.443 285 F N 0.533 120.449 119.950 -0.056 0.000 2.075 285 F HA -0.126 4.401 4.527 0.000 0.000 0.297 285 F C 1.880 177.661 175.800 -0.031 0.000 1.113 285 F CA 1.850 59.823 58.000 -0.044 0.000 1.218 285 F CB -0.321 38.670 39.000 -0.015 0.000 0.984 285 F HN 0.120 nan 8.300 nan 0.000 0.472 286 L N -0.141 121.134 121.223 0.087 0.000 2.362 286 L HA -0.123 4.217 4.340 0.000 0.000 0.219 286 L C 2.597 179.408 176.870 -0.098 0.000 1.134 286 L CA 0.679 55.501 54.840 -0.031 0.000 0.807 286 L CB -0.999 41.101 42.059 0.069 0.000 0.927 286 L HN 0.274 nan 8.230 nan 0.000 0.447 287 A N 0.070 122.844 122.820 -0.077 0.000 1.978 287 A HA -0.260 4.060 4.320 0.000 0.000 0.220 287 A C 2.305 179.816 177.584 -0.121 0.000 1.170 287 A CA 1.885 53.875 52.037 -0.078 0.000 0.636 287 A CB -0.376 18.593 19.000 -0.051 0.000 0.810 287 A HN 0.520 nan 8.150 nan 0.000 0.448 288 E N -0.114 119.984 120.200 -0.171 0.000 2.107 288 E HA -0.053 4.297 4.350 0.000 0.000 0.191 288 E C 2.020 178.496 176.600 -0.206 0.000 0.982 288 E CA 0.852 57.148 56.400 -0.172 0.000 0.809 288 E CB -0.245 29.334 29.700 -0.201 0.000 0.756 288 E HN 0.520 nan 8.360 nan 0.000 0.459 289 A N 0.994 123.666 122.820 -0.246 0.000 2.067 289 A HA -0.134 4.186 4.320 0.000 0.000 0.219 289 A C 1.774 179.158 177.584 -0.334 0.000 1.158 289 A CA 1.244 53.114 52.037 -0.278 0.000 0.661 289 A CB -0.332 18.524 19.000 -0.241 0.000 0.801 289 A HN 0.241 nan 8.150 nan 0.000 0.452 290 N N -0.609 117.939 118.700 -0.253 0.000 2.415 290 N HA 0.014 4.754 4.740 0.000 0.000 0.176 290 N C 1.561 176.937 175.510 -0.222 0.000 1.042 290 N CA 0.767 53.670 53.050 -0.245 0.000 0.902 290 N CB -0.211 38.191 38.487 -0.142 0.000 0.986 290 N HN 0.562 nan 8.380 nan 0.000 0.447 291 L N 0.398 121.502 121.223 -0.198 0.000 2.072 291 L HA 0.060 4.400 4.340 0.000 0.000 0.205 291 L C 2.032 178.691 176.870 -0.352 0.000 1.079 291 L CA 0.896 55.626 54.840 -0.183 0.000 0.752 291 L CB -0.093 41.891 42.059 -0.126 0.000 0.906 291 L HN 0.025 nan 8.230 nan 0.000 0.436 292 M N -0.539 118.817 119.600 -0.407 0.000 2.279 292 M HA -0.217 4.263 4.480 0.000 0.000 0.264 292 M C 2.040 178.086 176.300 -0.422 0.000 1.062 292 M CA 1.611 56.616 55.300 -0.491 0.000 1.099 292 M CB -0.219 32.134 32.600 -0.412 0.000 1.394 292 M HN 0.173 nan 8.290 nan 0.000 0.426 293 K N -0.121 119.992 120.400 -0.479 0.000 2.148 293 K HA -0.129 4.191 4.320 0.000 0.000 0.204 293 K C 1.768 178.253 176.600 -0.193 0.000 1.050 293 K CA 0.818 56.793 56.287 -0.520 0.000 0.942 293 K CB -0.009 32.027 32.500 -0.774 0.000 0.724 293 K HN 0.328 nan 8.250 nan 0.000 0.446 294 Q N -0.046 119.639 119.800 -0.191 0.000 2.360 294 Q HA 0.136 4.476 4.340 0.000 0.000 0.202 294 Q C 0.212 176.116 176.000 -0.160 0.000 0.915 294 Q CA 0.505 56.248 55.803 -0.101 0.000 0.943 294 Q CB 0.614 29.335 28.738 -0.029 0.000 1.064 294 Q HN 0.275 nan 8.270 nan 0.000 0.511 295 L N 1.865 122.942 121.223 -0.243 0.000 2.495 295 L HA 0.316 4.657 4.340 0.000 0.000 0.248 295 L C -0.623 176.227 176.870 -0.034 0.000 1.229 295 L CA -0.108 54.650 54.840 -0.136 0.000 0.942 295 L CB 0.876 42.655 42.059 -0.467 0.000 1.242 295 L HN -0.133 nan 8.230 nan 0.000 0.484 296 Q N 2.320 122.153 119.800 0.056 0.000 2.307 296 Q HA 0.517 4.857 4.340 0.000 0.000 0.262 296 Q C -0.932 174.953 176.000 -0.192 0.000 0.961 296 Q CA -0.490 55.291 55.803 -0.036 0.000 0.882 296 Q CB 2.453 31.203 28.738 0.021 0.000 1.264 296 Q HN 0.315 nan 8.270 nan 0.000 0.446 297 H N 1.271 120.109 119.070 -0.387 0.000 3.094 297 H HA 0.045 4.601 4.556 0.000 0.000 0.335 297 H C -0.043 175.107 175.328 -0.296 0.000 1.254 297 H CA -0.303 55.404 56.048 -0.567 0.000 1.240 297 H CB 1.553 30.578 29.762 -1.228 0.000 1.936 297 H HN 0.620 nan 8.280 nan 0.000 0.536 298 Q N 1.636 121.194 119.800 -0.404 0.000 2.197 298 Q HA -0.075 4.265 4.340 0.000 0.000 0.207 298 Q C 1.248 177.266 176.000 0.030 0.000 0.984 298 Q CA 1.103 56.816 55.803 -0.149 0.000 0.869 298 Q CB 0.172 28.787 28.738 -0.205 0.000 0.906 298 Q HN 0.442 nan 8.270 nan 0.000 0.426 299 R N -0.067 120.578 120.500 0.242 0.000 2.310 299 R HA 0.138 4.479 4.340 0.000 0.000 0.202 299 R C -0.130 176.204 176.300 0.055 0.000 0.933 299 R CA 0.048 56.211 56.100 0.104 0.000 1.054 299 R CB 0.153 30.487 30.300 0.057 0.000 0.985 299 R HN 0.065 nan 8.270 nan 0.000 0.489 300 L N 0.088 121.354 121.223 0.072 0.000 2.365 300 L HA 0.287 4.628 4.340 0.000 0.000 0.273 300 L C -0.054 176.880 176.870 0.108 0.000 1.000 300 L CA -0.863 54.057 54.840 0.133 0.000 0.819 300 L CB 2.009 44.149 42.059 0.134 0.000 1.284 300 L HN -0.295 nan 8.230 nan 0.000 0.418 301 V N 3.073 123.081 119.914 0.157 0.000 2.584 301 V HA -0.007 4.113 4.120 0.000 0.000 0.303 301 V C 0.628 176.762 176.094 0.067 0.000 1.035 301 V CA 0.034 62.383 62.300 0.082 0.000 1.172 301 V CB 0.204 32.072 31.823 0.075 0.000 0.896 301 V HN 0.642 nan 8.190 nan 0.000 0.486 302 R N 4.577 125.091 120.500 0.023 0.000 2.308 302 R HA 0.391 4.731 4.340 0.000 0.000 0.305 302 R C -0.650 175.697 176.300 0.079 0.000 1.053 302 R CA -0.538 55.603 56.100 0.067 0.000 0.957 302 R CB 0.735 31.142 30.300 0.177 0.000 1.022 302 R HN 0.606 nan 8.270 nan 0.000 0.461 303 L N 5.304 126.570 121.223 0.071 0.000 2.453 303 L HA 0.112 4.452 4.340 0.000 0.000 0.272 303 L C -0.378 176.728 176.870 0.394 0.000 1.182 303 L CA 0.766 55.648 54.840 0.069 0.000 0.858 303 L CB 0.402 42.359 42.059 -0.171 0.000 1.120 303 L HN 0.723 nan 8.230 nan 0.000 0.474 304 Y N 3.945 124.302 120.300 0.095 0.000 2.472 304 Y HA 0.663 5.213 4.550 0.000 0.000 0.288 304 Y C 0.878 176.922 175.900 0.240 0.000 1.154 304 Y CA 0.141 58.314 58.100 0.123 0.000 1.238 304 Y CB -0.058 38.404 38.460 0.004 0.000 1.287 304 Y HN 0.743 nan 8.280 nan 0.000 0.524 305 A N -0.779 122.264 122.820 0.371 0.000 2.511 305 A HA 0.664 4.985 4.320 0.000 0.000 0.293 305 A C -1.738 175.987 177.584 0.234 0.000 1.098 305 A CA -0.008 52.229 52.037 0.334 0.000 0.643 305 A CB 0.670 19.776 19.000 0.177 0.000 1.302 305 A HN 0.235 nan 8.150 nan 0.000 0.446 306 V N -2.806 117.250 119.914 0.236 0.000 3.087 306 V HA 0.885 5.005 4.120 0.000 0.000 0.306 306 V C -1.244 174.961 176.094 0.184 0.000 1.187 306 V CA -0.776 61.641 62.300 0.195 0.000 0.999 306 V CB 1.523 33.433 31.823 0.145 0.000 1.049 306 V HN 1.211 nan 8.190 nan 0.000 0.431 307 V N 2.575 122.586 119.914 0.162 0.000 2.357 307 V HA 0.364 4.484 4.120 0.000 0.000 0.281 307 V C 1.083 177.171 176.094 -0.011 0.000 1.015 307 V CA 0.480 62.812 62.300 0.054 0.000 0.827 307 V CB 1.393 33.232 31.823 0.027 0.000 1.018 307 V HN 1.152 nan 8.190 nan 0.000 0.432 308 T N 0.067 114.595 114.554 -0.043 0.000 3.317 308 T HA 0.274 4.624 4.350 0.000 0.000 0.250 308 T C 0.486 175.109 174.700 -0.127 0.000 1.106 308 T CA 0.663 62.733 62.100 -0.049 0.000 0.986 308 T CB -0.119 68.747 68.868 -0.004 0.000 1.010 308 T HN 0.845 nan 8.240 nan 0.000 0.560 309 Q N 0.934 120.622 119.800 -0.187 0.000 2.312 309 Q HA 0.452 4.792 4.340 0.000 0.000 0.263 309 Q C -0.378 175.499 176.000 -0.206 0.000 0.995 309 Q CA -0.968 54.716 55.803 -0.197 0.000 0.853 309 Q CB 0.464 29.060 28.738 -0.237 0.000 1.300 309 Q HN 0.769 nan 8.270 nan 0.000 0.448 310 E N 3.316 123.417 120.200 -0.165 0.000 2.414 310 E HA 0.189 4.539 4.350 0.000 0.000 0.263 310 E C -1.890 174.584 176.600 -0.211 0.000 1.000 310 E CA -1.315 54.979 56.400 -0.177 0.000 0.914 310 E CB 0.429 30.057 29.700 -0.121 0.000 0.948 310 E HN 0.602 nan 8.360 nan 0.000 0.444 311 P HA 0.120 nan 4.420 nan 0.000 0.276 311 P C -0.235 176.824 177.300 -0.402 0.000 1.243 311 P CA -0.018 62.921 63.100 -0.268 0.000 0.768 311 P CB 0.552 32.142 31.700 -0.185 0.000 0.856 312 I N 3.785 124.205 120.570 -0.249 0.000 2.710 312 I HA 0.001 4.171 4.170 0.000 0.000 0.286 312 I C 0.212 176.402 176.117 0.122 0.000 1.181 312 I CA 0.403 61.632 61.300 -0.119 0.000 1.430 312 I CB -0.237 37.740 38.000 -0.039 0.000 1.367 312 I HN 0.297 nan 8.210 nan 0.000 0.577 313 Y N 5.774 126.172 120.300 0.163 0.000 2.499 313 Y HA 0.616 5.166 4.550 0.000 0.000 0.347 313 Y C 0.006 176.052 175.900 0.243 0.000 0.987 313 Y CA -1.486 56.742 58.100 0.213 0.000 1.044 313 Y CB 1.605 40.132 38.460 0.112 0.000 1.245 313 Y HN 0.286 nan 8.280 nan 0.000 0.461 314 I N 4.616 125.411 120.570 0.374 0.000 2.439 314 I HA 0.359 4.529 4.170 0.000 0.000 0.285 314 I C -1.168 175.018 176.117 0.115 0.000 1.021 314 I CA -0.692 60.703 61.300 0.157 0.000 1.091 314 I CB 1.431 39.408 38.000 -0.039 0.000 1.242 314 I HN 0.335 nan 8.210 nan 0.000 0.439 315 I N 5.860 126.500 120.570 0.116 0.000 2.359 315 I HA 0.464 4.634 4.170 0.000 0.000 0.294 315 I C 0.572 176.708 176.117 0.033 0.000 0.987 315 I CA 0.008 61.361 61.300 0.088 0.000 1.225 315 I CB 1.816 39.909 38.000 0.155 0.000 1.366 315 I HN 0.597 nan 8.210 nan 0.000 0.466 316 T N 0.840 115.312 114.554 -0.136 0.000 2.831 316 T HA 0.507 4.858 4.350 0.000 0.000 0.287 316 T C -0.383 173.784 174.700 -0.889 0.000 1.070 316 T CA -0.984 60.890 62.100 -0.378 0.000 1.010 316 T CB 1.265 70.024 68.868 -0.182 0.000 1.264 316 T HN 0.617 nan 8.240 nan 0.000 0.532 317 E N 0.160 119.726 120.200 -1.057 0.000 2.452 317 E HA 0.063 4.413 4.350 0.000 0.000 0.261 317 E C -1.331 175.085 176.600 -0.306 0.000 0.987 317 E CA -0.457 55.438 56.400 -0.842 0.000 0.926 317 E CB 0.251 29.766 29.700 -0.307 0.000 0.934 317 E HN 0.591 nan 8.360 nan 0.000 0.452 318 Y N 4.865 125.008 120.300 -0.262 0.000 2.308 318 Y HA 0.252 4.802 4.550 0.000 0.000 0.329 318 Y C -0.592 175.250 175.900 -0.097 0.000 1.111 318 Y CA -0.848 57.162 58.100 -0.150 0.000 1.179 318 Y CB 0.955 39.349 38.460 -0.111 0.000 1.201 318 Y HN 0.455 nan 8.280 nan 0.000 0.483 319 M N 5.424 124.513 119.600 -0.852 0.000 2.072 319 M HA 0.166 4.646 4.480 0.000 0.000 0.331 319 M C 0.844 176.597 176.300 -0.911 0.000 1.004 319 M CA -0.629 54.292 55.300 -0.631 0.000 0.952 319 M CB 1.096 33.460 32.600 -0.394 0.000 1.511 319 M HN 0.802 nan 8.290 nan 0.000 0.422 320 E N 2.617 122.476 120.200 -0.569 0.000 2.171 320 E HA -0.150 4.200 4.350 0.000 0.000 0.197 320 E C 0.705 177.190 176.600 -0.191 0.000 0.997 320 E CA 1.706 57.939 56.400 -0.278 0.000 0.810 320 E CB 0.258 29.936 29.700 -0.038 0.000 0.738 320 E HN 0.528 nan 8.360 nan 0.000 0.467 321 N N -0.127 118.425 118.700 -0.247 0.000 2.251 321 N HA 0.158 4.898 4.740 0.000 0.000 0.217 321 N C 0.414 175.840 175.510 -0.139 0.000 1.124 321 N CA 0.695 53.629 53.050 -0.193 0.000 0.843 321 N CB 0.685 38.908 38.487 -0.441 0.000 1.024 321 N HN 0.247 nan 8.380 nan 0.000 0.501 322 G N 1.136 109.830 108.800 -0.177 0.000 2.575 322 G HA2 -0.309 3.651 3.960 0.000 0.000 0.267 322 G HA3 -0.309 3.651 3.960 0.000 0.000 0.267 322 G C -0.026 174.821 174.900 -0.089 0.000 1.264 322 G CA 0.111 45.142 45.100 -0.114 0.000 0.935 322 G HN 0.461 nan 8.290 nan 0.000 0.568 323 S N -0.451 115.230 115.700 -0.033 0.000 2.565 323 S HA 0.415 4.885 4.470 0.000 0.000 0.276 323 S C 1.569 176.194 174.600 0.041 0.000 1.326 323 S CA 0.383 58.571 58.200 -0.020 0.000 1.045 323 S CB 1.460 64.651 63.200 -0.016 0.000 0.918 323 S HN 1.831 nan 8.310 nan 0.000 0.505 324 L N 5.201 126.441 121.223 0.029 0.000 2.012 324 L HA -0.029 4.312 4.340 0.000 0.000 0.210 324 L C 2.530 179.472 176.870 0.119 0.000 1.073 324 L CA 1.970 56.865 54.840 0.092 0.000 0.748 324 L CB -1.015 41.071 42.059 0.044 0.000 0.891 324 L HN 0.753 nan 8.230 nan 0.000 0.431 325 V N -0.289 119.669 119.914 0.074 0.000 2.392 325 V HA -0.305 3.815 4.120 0.000 0.000 0.249 325 V C 2.087 178.229 176.094 0.080 0.000 1.059 325 V CA 2.393 64.740 62.300 0.078 0.000 1.051 325 V CB -0.482 31.381 31.823 0.066 0.000 0.658 325 V HN 0.578 nan 8.190 nan 0.000 0.455 326 D N -0.968 119.482 120.400 0.083 0.000 2.149 326 D HA -0.105 4.535 4.640 0.000 0.000 0.206 326 D C 1.826 178.189 176.300 0.105 0.000 0.967 326 D CA 1.234 55.281 54.000 0.078 0.000 0.848 326 D CB -0.341 40.498 40.800 0.065 0.000 0.998 326 D HN 0.525 nan 8.370 nan 0.000 0.474 327 F N 1.859 121.812 119.950 0.005 0.000 2.161 327 F HA -0.128 4.399 4.527 0.000 0.000 0.300 327 F C 1.985 177.809 175.800 0.041 0.000 1.089 327 F CA 1.079 59.086 58.000 0.011 0.000 1.282 327 F CB -0.355 38.641 39.000 -0.006 0.000 1.010 327 F HN -0.128 nan 8.300 nan 0.000 0.485 328 L N -0.095 121.103 121.223 -0.042 0.000 2.450 328 L HA -0.175 4.165 4.340 0.000 0.000 0.224 328 L C 1.904 178.769 176.870 -0.007 0.000 1.149 328 L CA 1.153 55.964 54.840 -0.049 0.000 0.816 328 L CB -0.558 41.531 42.059 0.050 0.000 0.932 328 L HN 0.137 nan 8.230 nan 0.000 0.449 329 K N -0.788 119.577 120.400 -0.058 0.000 2.361 329 K HA 0.053 4.373 4.320 0.000 0.000 0.194 329 K C 0.986 177.523 176.600 -0.105 0.000 1.032 329 K CA 0.170 56.426 56.287 -0.051 0.000 1.048 329 K CB 0.265 32.760 32.500 -0.009 0.000 0.842 329 K HN 0.329 nan 8.250 nan 0.000 0.526 330 T N -1.068 113.380 114.554 -0.176 0.000 2.828 330 T HA 0.127 4.478 4.350 0.000 0.000 0.290 330 T C -2.037 172.554 174.700 -0.182 0.000 1.019 330 T CA -1.636 60.369 62.100 -0.159 0.000 1.031 330 T CB 1.091 69.859 68.868 -0.167 0.000 1.001 330 T HN -0.261 nan 8.240 nan 0.000 0.531 331 P HA -0.086 nan 4.420 nan 0.000 0.216 331 P C 1.765 178.995 177.300 -0.117 0.000 1.150 331 P CA 1.086 64.127 63.100 -0.098 0.000 0.843 331 P CB -0.076 31.592 31.700 -0.053 0.000 0.787 332 S N -0.780 114.839 115.700 -0.134 0.000 2.355 332 S HA -0.070 4.401 4.470 0.000 0.000 0.222 332 S C 2.227 176.674 174.600 -0.256 0.000 1.031 332 S CA 1.504 59.635 58.200 -0.116 0.000 0.993 332 S CB -1.494 61.710 63.200 0.007 0.000 0.859 332 S HN 0.254 nan 8.310 nan 0.000 0.453 333 G N 1.909 110.331 108.800 -0.630 0.000 2.440 333 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 333 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 333 G C 1.313 176.140 174.900 -0.122 0.000 1.154 333 G CA 0.760 45.484 45.100 -0.625 0.000 0.767 333 G HN 0.490 nan 8.290 nan 0.000 0.552 334 I N 0.237 120.694 120.570 -0.188 0.000 2.335 334 I HA -0.152 4.018 4.170 0.000 0.000 0.251 334 I C 2.488 178.495 176.117 -0.183 0.000 1.129 334 I CA 1.196 62.316 61.300 -0.300 0.000 1.402 334 I CB -0.107 37.735 38.000 -0.263 0.000 1.069 334 I HN 0.168 nan 8.210 nan 0.000 0.424 335 K N 0.616 120.968 120.400 -0.081 0.000 2.459 335 K HA 0.144 4.464 4.320 0.000 0.000 0.193 335 K C 0.493 177.116 176.600 0.038 0.000 1.030 335 K CA 0.092 56.363 56.287 -0.026 0.000 1.026 335 K CB 0.055 32.543 32.500 -0.020 0.000 0.809 335 K HN 0.250 nan 8.250 nan 0.000 0.504 336 L N 2.691 123.968 121.223 0.090 0.000 2.525 336 L HA -0.034 4.306 4.340 0.000 0.000 0.278 336 L C 0.987 177.928 176.870 0.119 0.000 1.218 336 L CA -0.013 54.898 54.840 0.119 0.000 0.878 336 L CB -0.122 42.021 42.059 0.141 0.000 1.127 336 L HN 0.235 nan 8.230 nan 0.000 0.492 337 T N -0.556 114.054 114.554 0.093 0.000 2.828 337 T HA 0.122 4.473 4.350 0.000 0.000 0.290 337 T C 1.052 175.801 174.700 0.082 0.000 1.019 337 T CA -0.744 61.406 62.100 0.084 0.000 1.031 337 T CB 1.332 70.249 68.868 0.081 0.000 1.001 337 T HN 0.488 nan 8.240 nan 0.000 0.531 338 I N 1.557 122.169 120.570 0.070 0.000 2.361 338 I HA -0.100 4.070 4.170 0.000 0.000 0.251 338 I C 2.130 178.298 176.117 0.085 0.000 1.133 338 I CA 1.362 62.696 61.300 0.056 0.000 1.413 338 I CB -1.129 36.893 38.000 0.037 0.000 1.073 338 I HN 0.900 nan 8.210 nan 0.000 0.424 339 N N 0.831 119.602 118.700 0.119 0.000 2.069 339 N HA -0.312 4.428 4.740 0.000 0.000 0.191 339 N C 1.950 177.585 175.510 0.208 0.000 1.031 339 N CA 2.003 55.182 53.050 0.215 0.000 0.852 339 N CB -0.305 38.313 38.487 0.219 0.000 1.018 339 N HN 0.205 nan 8.380 nan 0.000 0.423 340 K N 0.302 120.774 120.400 0.119 0.000 2.155 340 K HA 0.100 4.420 4.320 0.000 0.000 0.203 340 K C 1.877 178.461 176.600 -0.026 0.000 1.052 340 K CA 0.913 57.216 56.287 0.027 0.000 0.948 340 K CB -0.351 32.187 32.500 0.062 0.000 0.728 340 K HN 0.323 nan 8.250 nan 0.000 0.448 341 L N 0.084 121.311 121.223 0.006 0.000 2.093 341 L HA -0.123 4.217 4.340 0.000 0.000 0.208 341 L C 2.168 179.025 176.870 -0.021 0.000 1.085 341 L CA 1.002 55.827 54.840 -0.025 0.000 0.755 341 L CB -0.365 41.665 42.059 -0.048 0.000 0.904 341 L HN 0.154 nan 8.230 nan 0.000 0.435 342 L N -0.436 120.800 121.223 0.021 0.000 2.141 342 L HA -0.201 4.139 4.340 0.000 0.000 0.209 342 L C 2.283 179.125 176.870 -0.047 0.000 1.094 342 L CA 0.954 55.834 54.840 0.066 0.000 0.763 342 L CB -0.517 41.662 42.059 0.199 0.000 0.908 342 L HN 0.293 nan 8.230 nan 0.000 0.437 343 D N 0.519 120.766 120.400 -0.255 0.000 2.097 343 D HA -0.220 4.420 4.640 0.000 0.000 0.195 343 D C 2.256 178.377 176.300 -0.297 0.000 0.989 343 D CA 1.683 55.305 54.000 -0.629 0.000 0.827 343 D CB 0.013 40.233 40.800 -0.967 0.000 0.966 343 D HN 0.182 nan 8.370 nan 0.000 0.456 344 M N 0.035 119.534 119.600 -0.169 0.000 2.175 344 M HA -0.053 4.427 4.480 0.000 0.000 0.264 344 M C 2.406 178.696 176.300 -0.016 0.000 1.063 344 M CA 1.419 56.669 55.300 -0.084 0.000 1.119 344 M CB -0.262 32.311 32.600 -0.046 0.000 1.377 344 M HN 0.093 nan 8.290 nan 0.000 0.415 345 A N 0.712 123.538 122.820 0.011 0.000 1.883 345 A HA -0.098 4.222 4.320 0.000 0.000 0.217 345 A C 2.410 180.117 177.584 0.206 0.000 1.186 345 A CA 2.083 54.189 52.037 0.115 0.000 0.624 345 A CB -1.010 18.037 19.000 0.077 0.000 0.822 345 A HN 0.496 nan 8.150 nan 0.000 0.444 346 A N -0.862 122.007 122.820 0.082 0.000 1.933 346 A HA -0.218 4.103 4.320 0.000 0.000 0.218 346 A C 2.115 179.706 177.584 0.013 0.000 1.175 346 A CA 1.659 53.724 52.037 0.045 0.000 0.628 346 A CB -0.590 18.407 19.000 -0.005 0.000 0.814 346 A HN 0.668 nan 8.150 nan 0.000 0.444 347 Q N -0.585 119.205 119.800 -0.016 0.000 2.135 347 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 347 Q C 2.018 178.009 176.000 -0.014 0.000 0.981 347 Q CA 1.602 57.388 55.803 -0.027 0.000 0.856 347 Q CB -0.338 28.369 28.738 -0.052 0.000 0.902 347 Q HN 0.769 nan 8.270 nan 0.000 0.425 348 I N 0.346 120.939 120.570 0.038 0.000 2.252 348 I HA -0.228 3.942 4.170 0.000 0.000 0.245 348 I C 2.390 178.465 176.117 -0.069 0.000 1.102 348 I CA 0.851 62.181 61.300 0.050 0.000 1.385 348 I CB -0.372 37.765 38.000 0.228 0.000 1.064 348 I HN 0.131 nan 8.210 nan 0.000 0.414 349 A N 0.262 123.030 122.820 -0.086 0.000 1.969 349 A HA -0.247 4.073 4.320 0.000 0.000 0.218 349 A C 2.312 179.785 177.584 -0.184 0.000 1.169 349 A CA 1.750 53.605 52.037 -0.304 0.000 0.635 349 A CB -0.580 18.270 19.000 -0.250 0.000 0.810 349 A HN 0.495 nan 8.150 nan 0.000 0.445 350 E N -0.431 119.706 120.200 -0.105 0.000 2.077 350 E HA -0.121 4.230 4.350 0.000 0.000 0.193 350 E C 2.063 178.575 176.600 -0.147 0.000 0.989 350 E CA 1.055 57.406 56.400 -0.081 0.000 0.800 350 E CB -0.401 29.279 29.700 -0.032 0.000 0.746 350 E HN 0.509 nan 8.360 nan 0.000 0.452 351 G N 0.890 109.590 108.800 -0.166 0.000 2.421 351 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 351 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 351 G C 1.496 176.268 174.900 -0.214 0.000 1.171 351 G CA 0.796 45.782 45.100 -0.189 0.000 0.775 351 G HN 0.172 nan 8.290 nan 0.000 0.543 352 M N 1.266 120.627 119.600 -0.399 0.000 2.279 352 M HA 0.094 4.574 4.480 0.000 0.000 0.264 352 M C 2.903 178.904 176.300 -0.498 0.000 1.062 352 M CA 0.896 55.761 55.300 -0.724 0.000 1.099 352 M CB -1.130 30.404 32.600 -1.777 0.000 1.394 352 M HN 0.325 nan 8.290 nan 0.000 0.426 353 A N -0.572 122.103 122.820 -0.240 0.000 1.969 353 A HA -0.178 4.142 4.320 0.000 0.000 0.218 353 A C 2.071 179.646 177.584 -0.016 0.000 1.169 353 A CA 1.132 53.157 52.037 -0.020 0.000 0.635 353 A CB -0.907 18.106 19.000 0.020 0.000 0.810 353 A HN 0.436 nan 8.150 nan 0.000 0.445 354 F N 0.546 120.365 119.950 -0.220 0.000 2.163 354 F HA -0.048 4.479 4.527 0.000 0.000 0.297 354 F C 1.892 177.619 175.800 -0.122 0.000 1.094 354 F CA 1.316 59.186 58.000 -0.217 0.000 1.290 354 F CB -0.223 38.488 39.000 -0.482 0.000 1.017 354 F HN 0.160 nan 8.300 nan 0.000 0.483 355 I N 0.397 120.852 120.570 -0.191 0.000 2.226 355 I HA -0.288 3.882 4.170 0.000 0.000 0.245 355 I C 2.507 178.558 176.117 -0.110 0.000 1.100 355 I CA 1.835 63.022 61.300 -0.189 0.000 1.374 355 I CB -0.627 37.346 38.000 -0.046 0.000 1.057 355 I HN 0.297 nan 8.210 nan 0.000 0.413 356 E N 1.129 121.290 120.200 -0.064 0.000 2.038 356 E HA -0.309 4.041 4.350 0.000 0.000 0.195 356 E C 2.185 178.781 176.600 -0.007 0.000 1.000 356 E CA 1.509 57.933 56.400 0.040 0.000 0.803 356 E CB -0.119 29.669 29.700 0.146 0.000 0.750 356 E HN 0.328 nan 8.360 nan 0.000 0.448 357 E N 0.312 120.473 120.200 -0.065 0.000 2.204 357 E HA -0.174 4.176 4.350 0.000 0.000 0.195 357 E C 1.465 177.997 176.600 -0.112 0.000 0.990 357 E CA 0.664 57.021 56.400 -0.071 0.000 0.821 357 E CB 0.120 29.786 29.700 -0.058 0.000 0.750 357 E HN 0.110 nan 8.360 nan 0.000 0.477 358 R N 0.973 121.350 120.500 -0.205 0.000 2.320 358 R HA 0.071 4.412 4.340 0.000 0.000 0.211 358 R C 0.148 176.478 176.300 0.051 0.000 0.931 358 R CA -0.078 55.948 56.100 -0.124 0.000 1.071 358 R CB -0.668 29.439 30.300 -0.321 0.000 1.025 358 R HN 0.138 nan 8.270 nan 0.000 0.495 359 N N -0.202 118.498 118.700 -0.001 0.000 2.776 359 N HA -0.223 4.517 4.740 0.000 0.000 0.249 359 N C -1.157 174.283 175.510 -0.117 0.000 1.111 359 N CA 0.916 53.936 53.050 -0.049 0.000 0.711 359 N CB -1.588 36.836 38.487 -0.105 0.000 1.065 359 N HN 0.279 nan 8.380 nan 0.000 0.556 360 Y N -0.008 120.250 120.300 -0.069 0.000 2.528 360 Y HA 0.725 5.275 4.550 0.000 0.000 0.335 360 Y C 1.113 177.012 175.900 -0.002 0.000 1.093 360 Y CA -0.998 57.074 58.100 -0.048 0.000 1.134 360 Y CB 1.352 39.764 38.460 -0.080 0.000 1.253 360 Y HN 0.080 nan 8.280 nan 0.000 0.478 361 I N -1.756 118.925 120.570 0.185 0.000 2.785 361 I HA 0.434 4.604 4.170 0.000 0.000 0.302 361 I C -0.057 176.149 176.117 0.149 0.000 1.069 361 I CA -0.762 60.630 61.300 0.153 0.000 1.045 361 I CB 2.522 40.584 38.000 0.102 0.000 1.236 361 I HN 0.676 nan 8.210 nan 0.000 0.429 362 H N 3.770 122.882 119.070 0.071 0.000 2.406 362 H HA 0.270 4.826 4.556 0.000 0.000 0.304 362 H C 0.734 176.052 175.328 -0.016 0.000 1.042 362 H CA 1.189 57.263 56.048 0.042 0.000 1.360 362 H CB 0.626 30.405 29.762 0.027 0.000 1.448 362 H HN 0.798 nan 8.280 nan 0.000 0.553 363 R N -0.456 120.153 120.500 0.181 0.000 3.884 363 R HA -0.169 4.171 4.340 0.000 0.000 0.464 363 R C -0.402 176.020 176.300 0.202 0.000 0.963 363 R CA 1.311 57.459 56.100 0.079 0.000 1.408 363 R CB -1.398 28.718 30.300 -0.306 0.000 2.054 363 R HN 0.300 nan 8.270 nan 0.000 0.522 364 D N 0.382 120.989 120.400 0.345 0.000 2.740 364 D HA 0.130 4.770 4.640 0.000 0.000 0.301 364 D C -0.932 175.506 176.300 0.229 0.000 1.408 364 D CA -0.373 53.776 54.000 0.248 0.000 0.808 364 D CB 0.311 41.166 40.800 0.091 0.000 1.128 364 D HN 0.003 nan 8.370 nan 0.000 0.465 365 L N 2.734 124.082 121.223 0.207 0.000 2.407 365 L HA 0.339 4.679 4.340 0.000 0.000 0.282 365 L C 0.001 176.917 176.870 0.077 0.000 1.110 365 L CA 0.541 55.383 54.840 0.003 0.000 0.863 365 L CB -0.337 41.767 42.059 0.076 0.000 1.207 365 L HN 0.171 nan 8.230 nan 0.000 0.454 366 R N 3.557 124.030 120.500 -0.045 0.000 2.692 366 R HA 0.668 5.008 4.340 0.000 0.000 0.269 366 R C 0.201 176.479 176.300 -0.038 0.000 1.030 366 R CA -0.357 55.699 56.100 -0.074 0.000 0.882 366 R CB 0.541 30.478 30.300 -0.605 0.000 1.250 366 R HN 0.302 nan 8.270 nan 0.000 0.465 367 A N 1.118 123.976 122.820 0.062 0.000 1.986 367 A HA -0.158 4.162 4.320 0.000 0.000 0.220 367 A C 2.087 179.662 177.584 -0.014 0.000 1.171 367 A CA 2.191 54.254 52.037 0.043 0.000 0.640 367 A CB -0.820 18.241 19.000 0.102 0.000 0.811 367 A HN 0.854 nan 8.150 nan 0.000 0.451 368 A N -0.449 122.332 122.820 -0.065 0.000 2.067 368 A HA -0.084 4.236 4.320 0.000 0.000 0.219 368 A C 1.436 178.967 177.584 -0.089 0.000 1.158 368 A CA 1.343 53.334 52.037 -0.077 0.000 0.661 368 A CB -0.300 18.626 19.000 -0.123 0.000 0.801 368 A HN 0.491 nan 8.150 nan 0.000 0.452 369 N N -0.023 118.612 118.700 -0.109 0.000 2.279 369 N HA 0.209 4.949 4.740 0.000 0.000 0.226 369 N C -0.722 174.706 175.510 -0.138 0.000 1.126 369 N CA 0.148 53.125 53.050 -0.121 0.000 0.846 369 N CB 0.594 39.014 38.487 -0.111 0.000 1.050 369 N HN 0.229 nan 8.380 nan 0.000 0.502 370 I N 1.481 121.991 120.570 -0.100 0.000 2.433 370 I HA 0.374 4.544 4.170 0.000 0.000 0.292 370 I C 0.153 176.217 176.117 -0.089 0.000 1.001 370 I CA -0.603 60.642 61.300 -0.093 0.000 1.119 370 I CB 1.695 39.663 38.000 -0.054 0.000 1.289 370 I HN -0.216 nan 8.210 nan 0.000 0.438 371 L N 5.821 126.979 121.223 -0.109 0.000 2.334 371 L HA 0.660 5.000 4.340 0.000 0.000 0.272 371 L C -0.462 176.311 176.870 -0.161 0.000 1.020 371 L CA -1.025 53.734 54.840 -0.134 0.000 0.812 371 L CB 2.229 44.197 42.059 -0.152 0.000 1.264 371 L HN 0.187 nan 8.230 nan 0.000 0.439 372 V N 0.714 120.497 119.914 -0.219 0.000 2.495 372 V HA 0.360 4.480 4.120 0.000 0.000 0.298 372 V C 0.249 176.152 176.094 -0.318 0.000 1.031 372 V CA -0.618 61.501 62.300 -0.303 0.000 0.871 372 V CB 1.718 33.239 31.823 -0.503 0.000 0.988 372 V HN 0.935 nan 8.190 nan 0.000 0.432 373 S N 2.257 117.800 115.700 -0.262 0.000 2.655 373 S HA 0.157 4.627 4.470 0.000 0.000 0.265 373 S C 1.037 175.515 174.600 -0.203 0.000 1.240 373 S CA 0.080 58.154 58.200 -0.210 0.000 0.986 373 S CB 0.918 64.036 63.200 -0.137 0.000 0.985 373 S HN 0.869 nan 8.310 nan 0.000 0.562 374 D N -0.016 120.310 120.400 -0.124 0.000 2.263 374 D HA -0.138 4.502 4.640 0.000 0.000 0.208 374 D C 1.375 177.637 176.300 -0.064 0.000 0.971 374 D CA 1.552 55.507 54.000 -0.075 0.000 0.867 374 D CB -0.949 39.844 40.800 -0.012 0.000 0.929 374 D HN 0.689 nan 8.370 nan 0.000 0.492 375 T N -2.041 112.471 114.554 -0.070 0.000 3.145 375 T HA 0.311 4.661 4.350 0.000 0.000 0.255 375 T C 0.871 175.528 174.700 -0.070 0.000 1.039 375 T CA -0.573 61.498 62.100 -0.047 0.000 0.928 375 T CB -0.166 68.685 68.868 -0.029 0.000 1.029 375 T HN -0.003 nan 8.240 nan 0.000 0.554 376 L N 1.626 122.766 121.223 -0.139 0.000 3.608 376 L HA -0.156 4.184 4.340 0.000 0.000 0.422 376 L C 0.633 177.419 176.870 -0.141 0.000 1.260 376 L CA 0.690 55.421 54.840 -0.181 0.000 0.889 376 L CB -2.945 39.068 42.059 -0.077 0.000 1.821 376 L HN 0.777 nan 8.230 nan 0.000 0.884 377 S N -2.755 112.862 115.700 -0.138 0.000 2.593 377 S HA 0.838 5.308 4.470 0.000 0.000 0.297 377 S C 0.097 174.623 174.600 -0.124 0.000 1.112 377 S CA -0.722 57.413 58.200 -0.107 0.000 1.043 377 S CB 2.407 65.561 63.200 -0.077 0.000 1.054 377 S HN 0.244 nan 8.310 nan 0.000 0.516 378 C N 1.769 121.011 119.300 -0.097 0.000 2.435 378 C HA 0.760 5.220 4.460 0.000 0.000 0.333 378 C C 0.027 174.977 174.990 -0.067 0.000 1.202 378 C CA -0.779 58.185 59.018 -0.090 0.000 1.830 378 C CB 0.802 28.501 27.740 -0.068 0.000 2.326 378 C HN 0.916 nan 8.230 nan 0.000 0.507 379 K N 2.079 122.437 120.400 -0.070 0.000 2.469 379 K HA 0.560 4.880 4.320 0.000 0.000 0.254 379 K C -1.064 175.504 176.600 -0.054 0.000 0.939 379 K CA -0.616 55.645 56.287 -0.043 0.000 0.812 379 K CB 1.711 34.192 32.500 -0.032 0.000 1.301 379 K HN 0.426 nan 8.250 nan 0.000 0.433 380 I N 2.052 122.605 120.570 -0.027 0.000 2.588 380 I HA 0.253 4.423 4.170 0.000 0.000 0.283 380 I C 0.549 176.589 176.117 -0.129 0.000 1.119 380 I CA 0.216 61.459 61.300 -0.096 0.000 1.419 380 I CB 0.493 38.468 38.000 -0.043 0.000 1.394 380 I HN 0.773 nan 8.210 nan 0.000 0.562 381 A N 4.332 126.961 122.820 -0.317 0.000 2.475 381 A HA 0.600 4.920 4.320 0.000 0.000 0.281 381 A C -0.478 176.740 177.584 -0.610 0.000 1.263 381 A CA -0.470 51.330 52.037 -0.395 0.000 0.776 381 A CB 0.915 19.802 19.000 -0.188 0.000 1.347 381 A HN 0.716 nan 8.150 nan 0.000 0.443 382 D N -1.365 118.760 120.400 -0.458 0.000 3.763 382 D HA -0.139 4.501 4.640 0.000 0.000 0.232 382 D C -0.784 175.157 176.300 -0.597 0.000 1.108 382 D CA 0.754 54.543 54.000 -0.352 0.000 1.117 382 D CB -0.863 39.819 40.800 -0.196 0.000 0.846 382 D HN 0.429 nan 8.370 nan 0.000 0.405 383 F N 0.368 120.211 119.950 -0.179 0.000 2.668 383 F HA 0.314 4.841 4.527 0.000 0.000 0.297 383 F C 2.205 177.836 175.800 -0.282 0.000 1.124 383 F CA 0.085 57.907 58.000 -0.296 0.000 1.353 383 F CB 0.571 39.441 39.000 -0.216 0.000 0.992 383 F HN 0.354 nan 8.300 nan 0.000 0.524 384 G N 0.414 109.119 108.800 -0.159 0.000 2.442 384 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 384 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 384 G C 1.477 176.275 174.900 -0.169 0.000 1.141 384 G CA 0.740 45.747 45.100 -0.154 0.000 0.763 384 G HN 0.411 nan 8.290 nan 0.000 0.554 385 L N 0.581 121.673 121.223 -0.218 0.000 2.607 385 L HA 0.385 4.725 4.340 0.000 0.000 0.228 385 L C 1.654 178.363 176.870 -0.269 0.000 1.123 385 L CA -0.427 54.280 54.840 -0.222 0.000 0.890 385 L CB 0.048 42.004 42.059 -0.171 0.000 1.103 385 L HN 0.203 nan 8.230 nan 0.000 0.468 386 A N 1.216 123.893 122.820 -0.239 0.000 2.498 386 A HA 0.407 4.727 4.320 0.000 0.000 0.239 386 A C 0.075 177.604 177.584 -0.092 0.000 1.068 386 A CA 0.344 52.298 52.037 -0.139 0.000 0.766 386 A CB 0.178 19.182 19.000 0.006 0.000 1.003 386 A HN 0.223 nan 8.150 nan 0.000 0.497 387 R N 0.643 121.110 120.500 -0.056 0.000 2.668 387 R HA 0.382 4.722 4.340 0.000 0.000 0.272 387 R C -1.618 174.635 176.300 -0.078 0.000 1.019 387 R CA -0.982 55.066 56.100 -0.086 0.000 0.894 387 R CB 1.417 31.523 30.300 -0.323 0.000 1.228 387 R HN 0.636 nan 8.270 nan 0.000 0.460 388 L N 2.630 123.704 121.223 -0.249 0.000 2.319 388 L HA 0.355 4.696 4.340 0.000 0.000 0.280 388 L C -0.546 176.147 176.870 -0.296 0.000 1.099 388 L CA -0.260 54.161 54.840 -0.697 0.000 0.828 388 L CB 0.349 41.976 42.059 -0.720 0.000 1.150 388 L HN 0.432 nan 8.230 nan 0.000 0.442 389 I N 5.079 125.497 120.570 -0.253 0.000 2.291 389 I HA 0.200 4.370 4.170 0.000 0.000 0.290 389 I C 1.115 177.178 176.117 -0.090 0.000 1.050 389 I CA 0.387 61.641 61.300 -0.078 0.000 1.245 389 I CB 0.973 38.967 38.000 -0.011 0.000 1.405 389 I HN 0.755 nan 8.210 nan 0.000 0.478 390 E N 2.905 123.072 120.200 -0.055 0.000 2.122 390 E HA 0.014 4.364 4.350 0.000 0.000 0.190 390 E C -0.011 176.571 176.600 -0.030 0.000 0.977 390 E CA 0.714 57.082 56.400 -0.053 0.000 0.820 390 E CB 0.325 30.000 29.700 -0.043 0.000 0.770 390 E HN 0.574 nan 8.360 nan 0.000 0.462 391 D N -0.810 119.583 120.400 -0.012 0.000 2.450 391 D HA 0.064 4.704 4.640 0.000 0.000 0.238 391 D C 0.442 176.750 176.300 0.013 0.000 1.020 391 D CA -0.522 53.475 54.000 -0.004 0.000 1.010 391 D CB 1.208 42.004 40.800 -0.006 0.000 1.342 391 D HN -0.154 nan 8.370 nan 0.000 0.530 392 N N 0.548 119.257 118.700 0.015 0.000 2.111 392 N HA -0.204 4.536 4.740 0.000 0.000 0.197 392 N C 0.042 175.587 175.510 0.058 0.000 1.011 392 N CA 1.648 54.716 53.050 0.030 0.000 0.880 392 N CB 0.322 38.823 38.487 0.023 0.000 1.031 392 N HN 0.606 nan 8.380 nan 0.000 0.444 393 E N -2.249 117.990 120.200 0.066 0.000 2.410 393 E HA 0.279 4.629 4.350 0.000 0.000 0.269 393 E C -1.472 175.224 176.600 0.160 0.000 0.937 393 E CA -0.969 55.502 56.400 0.119 0.000 0.793 393 E CB 1.224 30.985 29.700 0.102 0.000 1.314 393 E HN 0.105 nan 8.360 nan 0.000 0.447 394 Y N 0.601 120.960 120.300 0.098 0.000 2.364 394 Y HA 0.404 4.955 4.550 0.000 0.000 0.340 394 Y C -1.213 174.785 175.900 0.164 0.000 0.975 394 Y CA -0.521 57.638 58.100 0.099 0.000 1.089 394 Y CB 2.327 40.834 38.460 0.077 0.000 1.192 394 Y HN 0.542 nan 8.280 nan 0.000 0.454 395 T N 6.445 120.856 114.554 -0.238 0.000 2.772 395 T HA 0.710 5.060 4.350 0.000 0.000 0.288 395 T C 0.162 174.786 174.700 -0.126 0.000 0.994 395 T CA -0.376 61.698 62.100 -0.044 0.000 0.951 395 T CB 0.834 69.657 68.868 -0.074 0.000 0.933 395 T HN 0.872 nan 8.240 nan 0.000 0.447 396 A N 3.363 126.369 122.820 0.309 0.000 2.267 396 A HA 0.772 5.092 4.320 0.000 0.000 0.276 396 A C 0.964 178.674 177.584 0.210 0.000 1.336 396 A CA -0.513 51.767 52.037 0.404 0.000 0.815 396 A CB -0.088 19.288 19.000 0.626 0.000 1.256 396 A HN 0.980 nan 8.150 nan 0.000 0.512 397 R N -0.671 119.965 120.500 0.227 0.000 2.297 397 R HA 0.394 4.734 4.340 0.000 0.000 0.308 397 R C 0.635 177.024 176.300 0.149 0.000 1.029 397 R CA -0.067 56.116 56.100 0.138 0.000 0.929 397 R CB -0.424 29.939 30.300 0.106 0.000 1.046 397 R HN 0.798 nan 8.270 nan 0.000 0.461 398 E N 1.889 122.153 120.200 0.106 0.000 2.236 398 E HA -0.184 4.166 4.350 0.000 0.000 0.205 398 E C 1.943 178.603 176.600 0.100 0.000 1.028 398 E CA 2.285 58.744 56.400 0.098 0.000 0.827 398 E CB -0.138 29.602 29.700 0.066 0.000 0.735 398 E HN 0.905 nan 8.360 nan 0.000 0.470 399 G N 0.242 109.094 108.800 0.086 0.000 2.777 399 G HA2 0.175 4.135 3.960 0.000 0.000 0.211 399 G HA3 0.175 4.135 3.960 0.000 0.000 0.211 399 G C 0.641 175.586 174.900 0.075 0.000 1.149 399 G CA 0.343 45.485 45.100 0.069 0.000 0.785 399 G HN 0.352 nan 8.290 nan 0.000 0.536 400 A N 0.048 122.935 122.820 0.111 0.000 2.540 400 A HA 0.530 4.850 4.320 0.000 0.000 0.239 400 A C 0.577 178.222 177.584 0.102 0.000 1.061 400 A CA 0.881 52.965 52.037 0.079 0.000 0.758 400 A CB -0.069 19.067 19.000 0.228 0.000 0.991 400 A HN 0.768 nan 8.150 nan 0.000 0.502 401 K N 1.368 121.702 120.400 -0.110 0.000 2.318 401 K HA 0.790 5.110 4.320 0.000 0.000 0.249 401 K C -1.135 175.330 176.600 -0.225 0.000 0.942 401 K CA -0.482 55.805 56.287 -0.000 0.000 0.808 401 K CB 1.248 33.751 32.500 0.005 0.000 1.189 401 K HN 0.651 nan 8.250 nan 0.000 0.428 402 F N 0.305 120.328 119.950 0.121 0.000 2.603 402 F HA 0.537 5.064 4.527 0.000 0.000 0.317 402 F C -2.111 173.775 175.800 0.144 0.000 1.066 402 F CA -2.500 55.587 58.000 0.145 0.000 0.941 402 F CB 2.291 41.432 39.000 0.235 0.000 1.291 402 F HN 0.313 nan 8.300 nan 0.000 0.472 403 P HA 0.101 nan 4.420 nan 0.000 0.260 403 P C 1.027 178.552 177.300 0.375 0.000 1.207 403 P CA 0.216 63.520 63.100 0.339 0.000 0.780 403 P CB 0.241 32.146 31.700 0.342 0.000 0.789 404 I N 3.315 124.044 120.570 0.265 0.000 2.163 404 I HA -0.256 3.914 4.170 0.000 0.000 0.243 404 I C 1.797 178.017 176.117 0.173 0.000 1.085 404 I CA 1.826 63.224 61.300 0.163 0.000 1.347 404 I CB -0.675 37.367 38.000 0.070 0.000 1.044 404 I HN 0.457 nan 8.210 nan 0.000 0.408 405 K N -0.836 119.700 120.400 0.225 0.000 2.280 405 K HA -0.187 4.133 4.320 0.000 0.000 0.202 405 K C 1.870 178.589 176.600 0.198 0.000 1.047 405 K CA 1.180 57.550 56.287 0.138 0.000 0.942 405 K CB -0.037 32.438 32.500 -0.042 0.000 0.739 405 K HN 0.451 nan 8.250 nan 0.000 0.457 406 W N 1.027 122.492 121.300 0.274 0.000 3.107 406 W HA 0.109 4.769 4.660 0.000 0.000 0.293 406 W C 0.039 176.760 176.519 0.338 0.000 1.239 406 W CA -0.009 57.531 57.345 0.325 0.000 1.653 406 W CB 0.487 30.105 29.460 0.262 0.000 1.068 406 W HN -0.173 nan 8.180 nan 0.000 0.615 407 T N 1.437 116.231 114.554 0.401 0.000 2.845 407 T HA 0.500 4.851 4.350 0.000 0.000 0.288 407 T C 0.361 174.894 174.700 -0.278 0.000 0.980 407 T CA -0.366 61.819 62.100 0.142 0.000 1.071 407 T CB 2.058 70.994 68.868 0.114 0.000 0.941 407 T HN -0.034 nan 8.240 nan 0.000 0.487 408 A N 4.782 127.303 122.820 -0.498 0.000 2.483 408 A HA 0.362 4.682 4.320 0.000 0.000 0.238 408 A C -1.192 175.876 177.584 -0.859 0.000 1.070 408 A CA -1.138 50.252 52.037 -1.079 0.000 0.770 408 A CB -0.213 18.445 19.000 -0.570 0.000 1.008 408 A HN 0.542 nan 8.150 nan 0.000 0.497 409 P HA -0.261 nan 4.420 nan 0.000 0.215 409 P C 1.476 178.431 177.300 -0.575 0.000 1.163 409 P CA 1.830 64.544 63.100 -0.642 0.000 0.894 409 P CB 0.006 31.371 31.700 -0.559 0.000 0.791 410 E N 0.203 120.102 120.200 -0.501 0.000 2.171 410 E HA -0.230 4.121 4.350 0.000 0.000 0.197 410 E C 1.842 178.142 176.600 -0.500 0.000 0.997 410 E CA 2.012 58.147 56.400 -0.443 0.000 0.810 410 E CB -1.185 28.433 29.700 -0.137 0.000 0.738 410 E HN 0.197 nan 8.360 nan 0.000 0.467 411 A N 1.590 124.040 122.820 -0.616 0.000 1.897 411 A HA 0.023 4.343 4.320 0.000 0.000 0.215 411 A C 2.432 179.676 177.584 -0.565 0.000 1.181 411 A CA 1.046 52.555 52.037 -0.879 0.000 0.620 411 A CB -0.533 17.583 19.000 -1.474 0.000 0.821 411 A HN 0.234 nan 8.150 nan 0.000 0.443 412 I N 0.099 120.397 120.570 -0.454 0.000 2.226 412 I HA -0.283 3.887 4.170 0.000 0.000 0.245 412 I C 2.075 178.031 176.117 -0.269 0.000 1.100 412 I CA 1.697 62.835 61.300 -0.269 0.000 1.374 412 I CB -0.449 37.402 38.000 -0.248 0.000 1.057 412 I HN 0.448 nan 8.210 nan 0.000 0.413 413 N N -0.933 117.491 118.700 -0.460 0.000 2.368 413 N HA -0.071 4.669 4.740 0.000 0.000 0.176 413 N C 1.001 176.257 175.510 -0.423 0.000 1.021 413 N CA 0.738 53.469 53.050 -0.532 0.000 0.888 413 N CB 0.271 38.241 38.487 -0.862 0.000 0.995 413 N HN 0.273 nan 8.380 nan 0.000 0.437 414 Y N -1.203 119.029 120.300 -0.113 0.000 2.432 414 Y HA 0.382 4.932 4.550 0.000 0.000 0.252 414 Y C 1.573 177.440 175.900 -0.055 0.000 1.097 414 Y CA -0.315 57.739 58.100 -0.077 0.000 1.250 414 Y CB 0.294 38.703 38.460 -0.086 0.000 1.245 414 Y HN -0.017 nan 8.280 nan 0.000 0.522 415 G N 1.171 109.966 108.800 -0.009 0.000 2.143 415 G HA2 -0.278 3.682 3.960 0.000 0.000 0.249 415 G HA3 -0.278 3.682 3.960 0.000 0.000 0.249 415 G C 0.208 175.169 174.900 0.101 0.000 0.981 415 G CA 0.412 45.558 45.100 0.076 0.000 0.665 415 G HN 0.469 nan 8.290 nan 0.000 0.528 416 T N -0.967 113.564 114.554 -0.039 0.000 2.743 416 T HA 0.695 5.045 4.350 0.000 0.000 0.293 416 T C -0.330 174.269 174.700 -0.169 0.000 0.945 416 T CA -0.683 61.434 62.100 0.030 0.000 1.030 416 T CB 1.297 70.206 68.868 0.067 0.000 0.912 416 T HN 0.281 nan 8.240 nan 0.000 0.483 417 F N 2.298 122.297 119.950 0.081 0.000 2.495 417 F HA 0.681 5.208 4.527 0.000 0.000 0.327 417 F C 1.032 176.883 175.800 0.086 0.000 1.103 417 F CA -0.552 57.477 58.000 0.049 0.000 0.949 417 F CB 2.465 41.472 39.000 0.011 0.000 1.142 417 F HN 0.944 nan 8.300 nan 0.000 0.457 418 T N -0.674 114.022 114.554 0.236 0.000 2.778 418 T HA 0.363 4.713 4.350 0.000 0.000 0.293 418 T C 0.402 175.224 174.700 0.204 0.000 1.144 418 T CA -0.607 61.603 62.100 0.183 0.000 1.010 418 T CB 1.119 70.060 68.868 0.121 0.000 1.325 418 T HN 0.411 nan 8.240 nan 0.000 0.515 419 I N 0.823 121.504 120.570 0.184 0.000 2.567 419 I HA 0.034 4.204 4.170 0.000 0.000 0.257 419 I C 1.927 178.189 176.117 0.241 0.000 1.184 419 I CA 1.400 62.847 61.300 0.244 0.000 1.451 419 I CB -0.474 37.662 38.000 0.226 0.000 1.089 419 I HN 0.513 nan 8.210 nan 0.000 0.441 420 K N 0.061 120.554 120.400 0.155 0.000 2.283 420 K HA 0.039 4.359 4.320 0.000 0.000 0.202 420 K C 2.128 178.841 176.600 0.188 0.000 1.048 420 K CA 1.024 57.383 56.287 0.120 0.000 0.948 420 K CB -0.445 32.106 32.500 0.085 0.000 0.742 420 K HN 0.320 nan 8.250 nan 0.000 0.458 421 S N 1.494 117.312 115.700 0.197 0.000 2.406 421 S HA -0.083 4.387 4.470 0.000 0.000 0.228 421 S C 1.274 176.084 174.600 0.349 0.000 1.020 421 S CA 0.990 59.310 58.200 0.200 0.000 0.965 421 S CB -0.034 63.241 63.200 0.125 0.000 0.798 421 S HN 0.263 nan 8.310 nan 0.000 0.488 422 D N 1.202 121.836 120.400 0.390 0.000 2.149 422 D HA -0.004 4.636 4.640 0.000 0.000 0.201 422 D C 2.012 178.668 176.300 0.592 0.000 0.972 422 D CA 0.537 54.837 54.000 0.500 0.000 0.835 422 D CB -0.351 40.765 40.800 0.526 0.000 0.966 422 D HN 0.160 nan 8.370 nan 0.000 0.476 423 V N 0.990 121.115 119.914 0.352 0.000 2.332 423 V HA -0.214 3.906 4.120 0.000 0.000 0.248 423 V C 2.203 178.482 176.094 0.308 0.000 1.055 423 V CA 1.352 63.674 62.300 0.037 0.000 1.038 423 V CB -0.465 31.210 31.823 -0.247 0.000 0.651 423 V HN 0.400 nan 8.190 nan 0.000 0.450 424 W N 1.131 122.559 121.300 0.213 0.000 2.338 424 W HA -0.206 4.455 4.660 0.000 0.000 0.304 424 W C 2.519 179.292 176.519 0.422 0.000 1.212 424 W CA 2.147 59.690 57.345 0.330 0.000 1.264 424 W CB -0.576 29.050 29.460 0.277 0.000 1.142 424 W HN 0.343 nan 8.180 nan 0.000 0.512 425 S N 0.710 116.850 115.700 0.733 0.000 2.382 425 S HA -0.231 4.239 4.470 0.000 0.000 0.228 425 S C 1.559 176.487 174.600 0.547 0.000 1.027 425 S CA 1.535 60.134 58.200 0.665 0.000 0.991 425 S CB -1.078 62.468 63.200 0.576 0.000 0.823 425 S HN 0.304 nan 8.310 nan 0.000 0.469 426 F N 2.735 122.903 119.950 0.363 0.000 2.161 426 F HA -0.040 4.487 4.527 0.000 0.000 0.300 426 F C 2.240 178.127 175.800 0.145 0.000 1.089 426 F CA 1.094 59.256 58.000 0.271 0.000 1.282 426 F CB -0.992 38.217 39.000 0.349 0.000 1.010 426 F HN 0.210 nan 8.300 nan 0.000 0.485 427 G N 1.050 109.886 108.800 0.059 0.000 2.446 427 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 427 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 427 G C 1.669 176.613 174.900 0.074 0.000 1.168 427 G CA 1.105 46.048 45.100 -0.262 0.000 0.771 427 G HN 0.346 nan 8.290 nan 0.000 0.551 428 I N 0.815 121.590 120.570 0.342 0.000 2.226 428 I HA -0.082 4.088 4.170 0.000 0.000 0.245 428 I C 2.684 178.850 176.117 0.082 0.000 1.100 428 I CA 0.719 62.120 61.300 0.169 0.000 1.374 428 I CB -1.184 36.826 38.000 0.018 0.000 1.057 428 I HN 0.186 nan 8.210 nan 0.000 0.413 429 L N 0.551 121.859 121.223 0.142 0.000 2.079 429 L HA -0.210 4.130 4.340 0.000 0.000 0.210 429 L C 2.567 179.382 176.870 -0.092 0.000 1.081 429 L CA 1.283 56.182 54.840 0.099 0.000 0.752 429 L CB -0.124 41.976 42.059 0.068 0.000 0.896 429 L HN 0.149 nan 8.230 nan 0.000 0.433 430 L N -0.481 120.581 121.223 -0.269 0.000 2.127 430 L HA -0.218 4.122 4.340 0.000 0.000 0.211 430 L C 2.700 179.499 176.870 -0.119 0.000 1.089 430 L CA 1.837 56.511 54.840 -0.277 0.000 0.757 430 L CB -1.022 40.812 42.059 -0.375 0.000 0.899 430 L HN 0.514 nan 8.230 nan 0.000 0.434 431 T N -3.668 110.852 114.554 -0.056 0.000 2.867 431 T HA -0.159 4.191 4.350 0.000 0.000 0.268 431 T C 1.573 176.256 174.700 -0.028 0.000 1.057 431 T CA 1.000 63.086 62.100 -0.023 0.000 1.136 431 T CB -0.194 68.661 68.868 -0.022 0.000 0.874 431 T HN 0.373 nan 8.240 nan 0.000 0.466 432 E N 0.734 120.933 120.200 -0.001 0.000 2.106 432 E HA 0.012 4.363 4.350 0.000 0.000 0.192 432 E C 2.132 178.727 176.600 -0.009 0.000 0.984 432 E CA 1.053 57.478 56.400 0.043 0.000 0.806 432 E CB -0.256 29.530 29.700 0.144 0.000 0.750 432 E HN 0.570 nan 8.360 nan 0.000 0.458 433 I N 0.363 120.902 120.570 -0.051 0.000 2.133 433 I HA -0.220 3.951 4.170 0.000 0.000 0.238 433 I C 2.481 178.489 176.117 -0.181 0.000 1.074 433 I CA 0.721 61.956 61.300 -0.108 0.000 1.342 433 I CB -0.244 37.695 38.000 -0.102 0.000 1.053 433 I HN 0.009 nan 8.210 nan 0.000 0.404 434 V N 1.010 120.854 119.914 -0.117 0.000 2.867 434 V HA -0.191 3.929 4.120 0.000 0.000 0.260 434 V C 2.051 178.118 176.094 -0.046 0.000 1.099 434 V CA 2.304 64.547 62.300 -0.095 0.000 1.122 434 V CB -0.651 31.146 31.823 -0.043 0.000 0.708 434 V HN 0.678 nan 8.190 nan 0.000 0.490 435 T N -4.075 110.464 114.554 -0.025 0.000 3.176 435 T HA 0.157 4.508 4.350 0.000 0.000 0.263 435 T C 0.589 175.367 174.700 0.130 0.000 1.021 435 T CA -0.023 62.110 62.100 0.054 0.000 0.905 435 T CB -0.403 68.479 68.868 0.024 0.000 1.057 435 T HN 0.602 nan 8.240 nan 0.000 0.558 436 H N 1.109 120.176 119.070 -0.005 0.000 2.692 436 H HA -0.199 4.357 4.556 0.000 0.000 0.316 436 H C 1.454 176.784 175.328 0.004 0.000 1.176 436 H CA 1.147 57.190 56.048 -0.010 0.000 1.142 436 H CB -1.684 28.058 29.762 -0.033 0.000 1.475 436 H HN 0.952 nan 8.280 nan 0.000 0.423 437 G N -0.049 108.799 108.800 0.079 0.000 2.144 437 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 437 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 437 G C 0.328 175.287 174.900 0.098 0.000 0.988 437 G CA 0.286 45.441 45.100 0.092 0.000 0.659 437 G HN 0.636 nan 8.290 nan 0.000 0.522 438 R N 0.169 120.715 120.500 0.076 0.000 2.594 438 R HA 0.510 4.850 4.340 0.000 0.000 0.272 438 R C 0.817 177.157 176.300 0.067 0.000 1.074 438 R CA -0.544 55.593 56.100 0.061 0.000 1.105 438 R CB 0.160 30.478 30.300 0.031 0.000 1.008 438 R HN 0.266 nan 8.270 nan 0.000 0.472 439 I N 6.526 127.139 120.570 0.071 0.000 2.618 439 I HA 0.077 4.247 4.170 0.000 0.000 0.284 439 I C -1.477 174.604 176.117 -0.060 0.000 1.146 439 I CA -1.595 59.745 61.300 0.067 0.000 1.425 439 I CB 0.882 38.942 38.000 0.100 0.000 1.383 439 I HN 0.530 nan 8.210 nan 0.000 0.562 440 P HA -0.084 nan 4.420 nan 0.000 0.269 440 P C -0.904 176.294 177.300 -0.169 0.000 1.217 440 P CA 0.083 62.970 63.100 -0.355 0.000 0.783 440 P CB 0.214 31.517 31.700 -0.662 0.000 0.898 441 Y N -2.854 117.342 120.300 -0.173 0.000 3.018 441 Y HA -0.151 4.399 4.550 0.000 0.000 0.181 441 Y C -1.799 174.052 175.900 -0.082 0.000 1.542 441 Y CA -0.224 57.799 58.100 -0.128 0.000 0.975 441 Y CB -3.018 35.358 38.460 -0.140 0.000 1.379 441 Y HN 0.403 nan 8.280 nan 0.000 0.423 442 P HA 0.149 nan 4.420 nan 0.000 0.261 442 P C 1.071 178.389 177.300 0.031 0.000 1.173 442 P CA 2.130 65.239 63.100 0.015 0.000 0.760 442 P CB 0.625 32.318 31.700 -0.012 0.000 0.783 443 G N 2.032 110.849 108.800 0.029 0.000 2.168 443 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 443 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 443 G C -0.045 174.872 174.900 0.028 0.000 0.997 443 G CA 0.030 45.145 45.100 0.025 0.000 0.708 443 G HN 0.471 nan 8.290 nan 0.000 0.520 444 M N 0.903 120.527 119.600 0.039 0.000 2.464 444 M HA 0.474 4.954 4.480 0.000 0.000 0.308 444 M C 0.685 176.990 176.300 0.007 0.000 1.127 444 M CA -0.397 54.916 55.300 0.023 0.000 0.913 444 M CB 2.238 34.855 32.600 0.029 0.000 1.689 444 M HN 0.312 nan 8.290 nan 0.000 0.445 445 T N -1.922 112.626 114.554 -0.010 0.000 2.816 445 T HA 0.292 4.642 4.350 0.000 0.000 0.282 445 T C 0.860 175.532 174.700 -0.047 0.000 0.993 445 T CA -0.702 61.391 62.100 -0.012 0.000 0.994 445 T CB 0.681 69.544 68.868 -0.008 0.000 1.025 445 T HN 0.588 nan 8.240 nan 0.000 0.529 446 N N 1.685 120.365 118.700 -0.034 0.000 2.120 446 N HA 0.005 4.745 4.740 0.000 0.000 0.188 446 N C -0.046 175.413 175.510 -0.084 0.000 1.024 446 N CA 1.853 54.867 53.050 -0.061 0.000 0.852 446 N CB -1.984 36.494 38.487 -0.014 0.000 1.003 446 N HN 0.738 nan 8.380 nan 0.000 0.424 447 P HA -0.090 nan 4.420 nan 0.000 0.215 447 P C 1.518 178.775 177.300 -0.070 0.000 1.153 447 P CA 1.491 64.558 63.100 -0.055 0.000 0.853 447 P CB -0.071 31.609 31.700 -0.034 0.000 0.788 448 E N -0.917 119.243 120.200 -0.067 0.000 2.106 448 E HA -0.111 4.239 4.350 0.000 0.000 0.192 448 E C 2.137 178.671 176.600 -0.110 0.000 0.984 448 E CA 1.142 57.505 56.400 -0.063 0.000 0.806 448 E CB -0.497 29.180 29.700 -0.038 0.000 0.750 448 E HN 0.206 nan 8.360 nan 0.000 0.458 449 V N 1.506 121.300 119.914 -0.200 0.000 2.295 449 V HA -0.256 3.865 4.120 0.000 0.000 0.246 449 V C 2.230 178.159 176.094 -0.274 0.000 1.049 449 V CA 1.507 63.576 62.300 -0.385 0.000 1.024 449 V CB -0.355 31.074 31.823 -0.656 0.000 0.648 449 V HN 0.271 nan 8.190 nan 0.000 0.447 450 I N 0.047 120.499 120.570 -0.198 0.000 2.226 450 I HA -0.284 3.887 4.170 0.000 0.000 0.245 450 I C 3.055 179.105 176.117 -0.111 0.000 1.100 450 I CA 1.786 62.996 61.300 -0.149 0.000 1.374 450 I CB -0.811 37.115 38.000 -0.124 0.000 1.057 450 I HN 0.468 nan 8.210 nan 0.000 0.413 451 Q N 1.056 120.800 119.800 -0.093 0.000 2.050 451 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 451 Q C 1.867 177.820 176.000 -0.079 0.000 0.980 451 Q CA 2.299 58.057 55.803 -0.075 0.000 0.840 451 Q CB -1.265 27.439 28.738 -0.056 0.000 0.898 451 Q HN 0.552 nan 8.270 nan 0.000 0.424 452 N N 0.269 118.939 118.700 -0.050 0.000 2.120 452 N HA -0.032 4.708 4.740 0.000 0.000 0.188 452 N C 1.730 177.234 175.510 -0.010 0.000 1.024 452 N CA 1.442 54.495 53.050 0.006 0.000 0.852 452 N CB -0.198 38.374 38.487 0.141 0.000 1.003 452 N HN 0.501 nan 8.380 nan 0.000 0.424 453 L N 0.902 122.114 121.223 -0.017 0.000 2.042 453 L HA -0.160 4.180 4.340 0.000 0.000 0.210 453 L C 1.846 178.713 176.870 -0.006 0.000 1.076 453 L CA 1.267 56.123 54.840 0.026 0.000 0.749 453 L CB -0.402 41.662 42.059 0.009 0.000 0.893 453 L HN 0.301 nan 8.230 nan 0.000 0.432 454 E N -0.179 119.986 120.200 -0.058 0.000 2.265 454 E HA -0.182 4.168 4.350 0.000 0.000 0.196 454 E C 2.110 178.654 176.600 -0.093 0.000 0.996 454 E CA 0.596 56.956 56.400 -0.067 0.000 0.832 454 E CB 0.016 29.670 29.700 -0.077 0.000 0.756 454 E HN 0.469 nan 8.360 nan 0.000 0.491 455 R N -0.675 119.727 120.500 -0.162 0.000 2.275 455 R HA 0.036 4.376 4.340 0.000 0.000 0.199 455 R C 1.313 177.480 176.300 -0.222 0.000 0.989 455 R CA 0.620 56.554 56.100 -0.276 0.000 1.016 455 R CB 0.482 30.437 30.300 -0.576 0.000 0.918 455 R HN 0.253 nan 8.270 nan 0.000 0.473 456 G N -0.483 108.268 108.800 -0.083 0.000 2.179 456 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 456 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 456 G C -0.176 174.831 174.900 0.178 0.000 0.990 456 G CA -0.472 44.654 45.100 0.044 0.000 0.646 456 G HN 0.107 nan 8.290 nan 0.000 0.517 457 Y N 0.928 121.262 120.300 0.056 0.000 2.357 457 Y HA 0.770 5.320 4.550 0.000 0.000 0.340 457 Y C 1.266 177.207 175.900 0.068 0.000 1.260 457 Y CA -0.836 57.301 58.100 0.062 0.000 1.425 457 Y CB 0.506 38.995 38.460 0.048 0.000 1.326 457 Y HN 0.112 nan 8.280 nan 0.000 0.580 458 R N 0.542 121.182 120.500 0.232 0.000 2.869 458 R HA 0.330 4.670 4.340 0.000 0.000 0.263 458 R C -0.583 175.748 176.300 0.052 0.000 1.066 458 R CA -1.487 54.660 56.100 0.079 0.000 0.960 458 R CB 1.495 31.861 30.300 0.110 0.000 1.221 458 R HN 0.779 nan 8.270 nan 0.000 0.474 459 M N 1.478 120.958 119.600 -0.200 0.000 2.248 459 M HA -0.020 4.460 4.480 0.000 0.000 0.343 459 M C -0.226 176.110 176.300 0.060 0.000 1.243 459 M CA 0.275 55.455 55.300 -0.200 0.000 1.025 459 M CB 0.491 32.669 32.600 -0.703 0.000 1.759 459 M HN 0.185 nan 8.290 nan 0.000 0.452 460 V N 6.517 126.432 119.914 0.001 0.000 2.763 460 V HA 0.006 4.126 4.120 0.000 0.000 0.306 460 V C 0.590 176.625 176.094 -0.097 0.000 1.059 460 V CA 0.058 62.338 62.300 -0.033 0.000 1.138 460 V CB 0.437 32.217 31.823 -0.072 0.000 0.940 460 V HN 0.814 nan 8.190 nan 0.000 0.489 461 R N 4.482 124.777 120.500 -0.341 0.000 2.486 461 R HA 0.070 4.410 4.340 0.000 0.000 0.303 461 R C -2.260 173.882 176.300 -0.264 0.000 0.958 461 R CA -0.876 54.858 56.100 -0.610 0.000 1.077 461 R CB -0.313 29.536 30.300 -0.752 0.000 0.921 461 R HN 0.520 nan 8.270 nan 0.000 0.406 462 P HA -0.026 nan 4.420 nan 0.000 0.272 462 P C -0.735 176.507 177.300 -0.096 0.000 1.230 462 P CA -0.154 62.891 63.100 -0.091 0.000 0.788 462 P CB 0.530 32.204 31.700 -0.043 0.000 0.949 463 D N 2.218 122.578 120.400 -0.067 0.000 2.488 463 D HA -0.057 4.583 4.640 0.000 0.000 0.238 463 D C 0.710 176.984 176.300 -0.043 0.000 1.138 463 D CA 0.669 54.635 54.000 -0.056 0.000 0.873 463 D CB -0.203 40.575 40.800 -0.037 0.000 1.183 463 D HN 0.375 nan 8.370 nan 0.000 0.458 464 N N -0.043 118.628 118.700 -0.048 0.000 2.708 464 N HA -0.224 4.517 4.740 0.000 0.000 0.249 464 N C -0.233 175.256 175.510 -0.034 0.000 1.097 464 N CA 0.426 53.455 53.050 -0.035 0.000 0.710 464 N CB -1.669 36.810 38.487 -0.013 0.000 1.032 464 N HN 0.405 nan 8.380 nan 0.000 0.551 465 C N 1.732 120.999 119.300 -0.055 0.000 2.394 465 C HA 0.371 4.831 4.460 0.000 0.000 0.362 465 C C -1.699 173.261 174.990 -0.049 0.000 1.268 465 C CA -1.552 57.440 59.018 -0.044 0.000 1.828 465 C CB -0.271 27.443 27.740 -0.044 0.000 2.442 465 C HN 0.190 nan 8.230 nan 0.000 0.549 466 P HA 0.074 nan 4.420 nan 0.000 0.265 466 P C 0.549 177.823 177.300 -0.044 0.000 1.193 466 P CA 0.504 63.564 63.100 -0.066 0.000 0.765 466 P CB 0.555 32.194 31.700 -0.100 0.000 0.823 467 E N 2.492 122.664 120.200 -0.046 0.000 2.110 467 E HA -0.223 4.127 4.350 0.000 0.000 0.193 467 E C 1.234 177.844 176.600 0.016 0.000 0.988 467 E CA 1.702 58.109 56.400 0.012 0.000 0.804 467 E CB -0.282 29.416 29.700 -0.004 0.000 0.745 467 E HN 0.499 nan 8.360 nan 0.000 0.458 468 E N -0.399 119.737 120.200 -0.106 0.000 2.110 468 E HA -0.174 4.177 4.350 0.000 0.000 0.193 468 E C 1.972 178.551 176.600 -0.034 0.000 0.988 468 E CA 1.020 57.327 56.400 -0.154 0.000 0.804 468 E CB -0.170 29.215 29.700 -0.526 0.000 0.745 468 E HN 0.210 nan 8.360 nan 0.000 0.458 469 L N 0.087 121.276 121.223 -0.056 0.000 2.072 469 L HA -0.153 4.188 4.340 0.000 0.000 0.205 469 L C 2.189 179.086 176.870 0.045 0.000 1.079 469 L CA 1.542 56.432 54.840 0.084 0.000 0.752 469 L CB -0.509 41.574 42.059 0.041 0.000 0.906 469 L HN 0.105 nan 8.230 nan 0.000 0.436 470 Y N -0.023 120.230 120.300 -0.077 0.000 2.165 470 Y HA -0.268 4.282 4.550 0.000 0.000 0.286 470 Y C 2.507 178.335 175.900 -0.121 0.000 1.155 470 Y CA 1.901 59.943 58.100 -0.098 0.000 1.164 470 Y CB -0.214 38.213 38.460 -0.055 0.000 0.978 470 Y HN 0.302 nan 8.280 nan 0.000 0.513 471 Q N -0.412 119.334 119.800 -0.091 0.000 2.224 471 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 471 Q C 2.334 178.224 176.000 -0.183 0.000 0.970 471 Q CA 1.164 56.873 55.803 -0.157 0.000 0.865 471 Q CB -0.659 28.073 28.738 -0.009 0.000 0.922 471 Q HN 0.522 nan 8.270 nan 0.000 0.445 472 L N -0.052 121.112 121.223 -0.099 0.000 2.109 472 L HA -0.070 4.270 4.340 0.000 0.000 0.207 472 L C 2.083 178.752 176.870 -0.335 0.000 1.086 472 L CA 1.370 56.155 54.840 -0.091 0.000 0.760 472 L CB -0.320 41.775 42.059 0.059 0.000 0.910 472 L HN 0.144 nan 8.230 nan 0.000 0.437 473 M N -1.326 117.948 119.600 -0.543 0.000 2.117 473 M HA -0.171 4.309 4.480 0.000 0.000 0.262 473 M C 2.208 177.639 176.300 -1.449 0.000 1.065 473 M CA 1.289 55.924 55.300 -1.108 0.000 1.114 473 M CB -0.418 31.431 32.600 -1.251 0.000 1.361 473 M HN 0.109 nan 8.290 nan 0.000 0.408 474 R N 0.790 120.721 120.500 -0.948 0.000 2.091 474 R HA -0.081 4.259 4.340 0.000 0.000 0.238 474 R C 2.097 178.166 176.300 -0.385 0.000 1.136 474 R CA 1.359 57.123 56.100 -0.559 0.000 0.959 474 R CB -1.340 28.734 30.300 -0.376 0.000 0.856 474 R HN 0.463 nan 8.270 nan 0.000 0.437 475 L N -0.079 120.941 121.223 -0.337 0.000 2.042 475 L HA -0.223 4.117 4.340 0.000 0.000 0.210 475 L C 2.563 179.295 176.870 -0.231 0.000 1.076 475 L CA 1.270 55.986 54.840 -0.206 0.000 0.749 475 L CB -0.612 41.368 42.059 -0.132 0.000 0.893 475 L HN 0.201 nan 8.230 nan 0.000 0.432 476 C N -1.224 117.831 119.300 -0.410 0.000 2.432 476 C HA -0.137 4.323 4.460 0.000 0.000 0.282 476 C C 1.774 176.587 174.990 -0.295 0.000 1.388 476 C CA -0.034 58.762 59.018 -0.370 0.000 1.777 476 C CB -1.015 26.417 27.740 -0.513 0.000 1.882 476 C HN 0.646 nan 8.230 nan 0.000 0.520 477 W N 1.408 122.450 121.300 -0.431 0.000 3.194 477 W HA 0.323 4.983 4.660 0.000 0.000 0.408 477 W C 0.591 177.019 176.519 -0.151 0.000 1.072 477 W CA -1.196 55.691 57.345 -0.762 0.000 1.953 477 W CB -0.952 27.884 29.460 -1.039 0.000 1.091 477 W HN 0.340 nan 8.180 nan 0.000 0.699 478 K N 0.944 121.441 120.400 0.162 0.000 2.414 478 K HA -0.051 4.269 4.320 0.000 0.000 0.272 478 K C 1.313 178.092 176.600 0.298 0.000 0.993 478 K CA 0.136 56.530 56.287 0.177 0.000 0.964 478 K CB 1.257 33.807 32.500 0.083 0.000 0.925 478 K HN -0.161 nan 8.250 nan 0.000 0.487 479 E N 2.864 123.198 120.200 0.224 0.000 2.023 479 E HA -0.184 4.166 4.350 0.000 0.000 0.196 479 E C -0.203 176.485 176.600 0.147 0.000 1.003 479 E CA 1.587 58.105 56.400 0.196 0.000 0.809 479 E CB 0.222 29.995 29.700 0.122 0.000 0.755 479 E HN 0.319 nan 8.360 nan 0.000 0.449 480 R N 0.666 121.230 120.500 0.106 0.000 2.370 480 R HA 0.073 4.413 4.340 0.000 0.000 0.309 480 R C -1.865 174.486 176.300 0.085 0.000 1.059 480 R CA -1.106 55.040 56.100 0.077 0.000 0.981 480 R CB 0.439 30.768 30.300 0.048 0.000 0.972 480 R HN 0.215 nan 8.270 nan 0.000 0.437 481 P HA -0.257 nan 4.420 nan 0.000 0.216 481 P C 1.013 178.343 177.300 0.051 0.000 1.153 481 P CA 1.262 64.410 63.100 0.080 0.000 0.858 481 P CB 0.155 31.890 31.700 0.058 0.000 0.789 482 E N -0.552 119.667 120.200 0.032 0.000 2.333 482 E HA -0.197 4.153 4.350 0.000 0.000 0.198 482 E C 0.723 177.319 176.600 -0.006 0.000 1.007 482 E CA 1.215 57.621 56.400 0.010 0.000 0.845 482 E CB -0.900 28.804 29.700 0.006 0.000 0.766 482 E HN 0.288 nan 8.360 nan 0.000 0.507 483 D N 0.975 121.378 120.400 0.005 0.000 2.348 483 D HA 0.046 4.686 4.640 0.000 0.000 0.211 483 D C 0.375 176.654 176.300 -0.036 0.000 0.998 483 D CA 0.181 54.172 54.000 -0.015 0.000 0.873 483 D CB 0.105 40.907 40.800 0.004 0.000 0.925 483 D HN 0.164 nan 8.370 nan 0.000 0.524 484 R N 1.806 122.297 120.500 -0.015 0.000 2.594 484 R HA 0.206 4.546 4.340 0.000 0.000 0.272 484 R C -2.033 174.203 176.300 -0.107 0.000 1.074 484 R CA -1.095 54.979 56.100 -0.043 0.000 1.105 484 R CB 0.183 30.492 30.300 0.015 0.000 1.008 484 R HN 0.058 nan 8.270 nan 0.000 0.472 485 P HA -0.006 nan 4.420 nan 0.000 0.275 485 P C -0.384 176.809 177.300 -0.177 0.000 1.266 485 P CA -0.316 62.669 63.100 -0.193 0.000 0.793 485 P CB 0.559 32.170 31.700 -0.148 0.000 1.074 486 T N -2.718 111.768 114.554 -0.113 0.000 2.847 486 T HA 0.254 4.604 4.350 0.000 0.000 0.279 486 T C 1.003 175.625 174.700 -0.130 0.000 0.984 486 T CA -0.245 61.802 62.100 -0.089 0.000 0.988 486 T CB -0.010 68.867 68.868 0.014 0.000 1.040 486 T HN 0.118 nan 8.240 nan 0.000 0.528 487 F N 0.122 120.050 119.950 -0.037 0.000 2.325 487 F HA 0.110 4.637 4.527 0.000 0.000 0.299 487 F C 2.274 178.014 175.800 -0.101 0.000 1.090 487 F CA 0.928 58.851 58.000 -0.128 0.000 1.392 487 F CB -0.499 38.401 39.000 -0.165 0.000 1.053 487 F HN 0.698 nan 8.300 nan 0.000 0.521 488 D N -1.186 119.290 120.400 0.127 0.000 2.144 488 D HA -0.253 4.388 4.640 0.000 0.000 0.200 488 D C 2.134 178.461 176.300 0.045 0.000 0.978 488 D CA 1.036 55.079 54.000 0.073 0.000 0.833 488 D CB -0.235 40.609 40.800 0.073 0.000 0.961 488 D HN 0.322 nan 8.370 nan 0.000 0.470 489 Y N 0.753 121.022 120.300 -0.050 0.000 2.145 489 Y HA -0.102 4.448 4.550 0.000 0.000 0.286 489 Y C 1.949 177.788 175.900 -0.101 0.000 1.145 489 Y CA 1.465 59.520 58.100 -0.074 0.000 1.148 489 Y CB -0.408 38.000 38.460 -0.087 0.000 0.981 489 Y HN -0.014 nan 8.280 nan 0.000 0.507 490 L N 0.239 121.416 121.223 -0.077 0.000 2.012 490 L HA -0.283 4.057 4.340 0.000 0.000 0.210 490 L C 2.828 179.582 176.870 -0.195 0.000 1.073 490 L CA 1.983 56.726 54.840 -0.161 0.000 0.748 490 L CB -0.656 41.329 42.059 -0.124 0.000 0.891 490 L HN 0.210 nan 8.230 nan 0.000 0.431 491 R N -0.352 120.073 120.500 -0.125 0.000 2.083 491 R HA -0.215 4.125 4.340 0.000 0.000 0.237 491 R C 2.538 178.754 176.300 -0.141 0.000 1.137 491 R CA 2.008 58.051 56.100 -0.095 0.000 0.951 491 R CB -0.382 29.890 30.300 -0.047 0.000 0.851 491 R HN 0.236 nan 8.270 nan 0.000 0.434 492 S N -0.300 115.289 115.700 -0.184 0.000 2.359 492 S HA -0.108 4.362 4.470 0.000 0.000 0.224 492 S C 1.967 176.383 174.600 -0.307 0.000 1.035 492 S CA 1.573 59.653 58.200 -0.202 0.000 1.018 492 S CB -0.206 62.877 63.200 -0.195 0.000 0.876 492 S HN 0.279 nan 8.310 nan 0.000 0.448 493 V N 2.001 121.603 119.914 -0.521 0.000 2.307 493 V HA -0.121 3.999 4.120 0.000 0.000 0.245 493 V C 2.422 178.044 176.094 -0.786 0.000 1.045 493 V CA 1.804 63.681 62.300 -0.706 0.000 1.024 493 V CB -0.703 30.580 31.823 -0.899 0.000 0.651 493 V HN 0.468 nan 8.190 nan 0.000 0.449 494 L N -0.376 120.535 121.223 -0.520 0.000 2.083 494 L HA -0.212 4.128 4.340 0.000 0.000 0.209 494 L C 2.587 179.435 176.870 -0.037 0.000 1.083 494 L CA 1.657 56.334 54.840 -0.272 0.000 0.752 494 L CB -0.575 41.453 42.059 -0.052 0.000 0.899 494 L HN 0.404 nan 8.230 nan 0.000 0.433 495 E N -0.130 120.050 120.200 -0.032 0.000 2.110 495 E HA -0.221 4.129 4.350 0.000 0.000 0.193 495 E C 1.726 178.400 176.600 0.124 0.000 0.988 495 E CA 1.238 57.711 56.400 0.122 0.000 0.804 495 E CB 0.013 29.753 29.700 0.067 0.000 0.745 495 E HN 0.465 nan 8.360 nan 0.000 0.458 496 D N 0.042 120.443 120.400 0.002 0.000 2.117 496 D HA -0.133 4.507 4.640 0.000 0.000 0.198 496 D C 1.707 178.138 176.300 0.218 0.000 0.982 496 D CA 0.767 54.798 54.000 0.051 0.000 0.828 496 D CB -0.179 40.620 40.800 -0.003 0.000 0.967 496 D HN 0.103 nan 8.370 nan 0.000 0.464 497 F N 0.486 120.463 119.950 0.044 0.000 2.126 497 F HA -0.131 4.396 4.527 0.000 0.000 0.299 497 F C 2.209 178.075 175.800 0.109 0.000 1.096 497 F CA 0.187 58.221 58.000 0.056 0.000 1.255 497 F CB -1.272 37.762 39.000 0.056 0.000 0.997 497 F HN -0.047 nan 8.300 nan 0.000 0.479 498 F N 1.750 121.817 119.950 0.195 0.000 2.084 498 F HA -0.175 4.352 4.527 0.000 0.000 0.296 498 F C 2.606 178.449 175.800 0.072 0.000 1.111 498 F CA 2.184 60.247 58.000 0.106 0.000 1.224 498 F CB -1.219 37.825 39.000 0.073 0.000 0.991 498 F HN -0.010 nan 8.300 nan 0.000 0.471 499 T N -1.405 112.955 114.554 -0.323 0.000 3.098 499 T HA 0.136 4.486 4.350 0.000 0.000 0.266 499 T C 1.833 176.412 174.700 -0.202 0.000 1.145 499 T CA 0.729 62.569 62.100 -0.433 0.000 1.092 499 T CB -0.756 67.969 68.868 -0.237 0.000 0.908 499 T HN 0.323 nan 8.240 nan 0.000 0.526 500 A N 1.891 124.666 122.820 -0.074 0.000 1.924 500 A HA 0.281 4.601 4.320 0.000 0.000 0.211 500 A C 1.819 179.381 177.584 -0.037 0.000 1.198 500 A CA 0.834 52.854 52.037 -0.029 0.000 0.657 500 A CB -0.768 18.251 19.000 0.031 0.000 0.852 500 A HN 0.665 nan 8.150 nan 0.000 0.454 501 T N 0.000 114.548 114.554 -0.010 0.000 3.816 501 T HA 0.000 4.350 4.350 0.000 0.000 0.228 501 T CA 0.000 62.104 62.100 0.006 0.000 1.349 501 T CB 0.000 68.902 68.868 0.057 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658