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 2zm1_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 DNEXTAREGA 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 0.000 176.434 176.600 -0.276 0.000 0.988 231 K CA 0.000 56.190 56.287 -0.161 0.000 0.838 231 K CB 0.000 32.423 32.500 -0.128 0.000 1.064 232 P HA 0.025 nan 4.420 nan 0.000 0.272 232 P C 1.009 177.861 177.300 -0.747 0.000 1.240 232 P CA -0.433 62.145 63.100 -0.870 0.000 0.791 232 P CB 0.273 30.796 31.700 -1.962 0.000 0.978 233 W N 1.307 122.350 121.300 -0.429 0.000 2.341 233 W HA -0.173 4.482 4.660 -0.008 0.000 0.283 233 W C 1.220 177.714 176.519 -0.042 0.000 1.215 233 W CA 0.950 58.223 57.345 -0.121 0.000 1.211 233 W CB -1.634 27.856 29.460 0.049 0.000 1.131 233 W HN 0.529 nan 8.180 nan 0.000 0.552 234 W N 1.325 122.179 121.300 -0.744 0.000 2.905 234 W HA 0.263 4.918 4.660 -0.008 0.000 0.251 234 W C 1.396 177.764 176.519 -0.251 0.000 1.305 234 W CA 1.127 58.047 57.345 -0.709 0.000 1.465 234 W CB -1.034 27.750 29.460 -1.126 0.000 1.122 234 W HN -0.091 nan 8.180 nan 0.000 0.659 235 E N 0.104 120.034 120.200 -0.449 0.000 2.490 235 E HA -0.050 4.295 4.350 -0.008 0.000 0.209 235 E C -0.122 176.412 176.600 -0.110 0.000 0.971 235 E CA -0.112 56.156 56.400 -0.221 0.000 0.988 235 E CB 0.032 29.554 29.700 -0.297 0.000 1.029 235 E HN -0.033 nan 8.360 nan 0.000 0.496 236 D N 2.448 122.801 120.400 -0.079 0.000 2.346 236 D HA -0.063 4.572 4.640 -0.008 0.000 0.260 236 D C 1.239 177.587 176.300 0.080 0.000 1.252 236 D CA 0.116 54.145 54.000 0.048 0.000 0.895 236 D CB 0.768 41.636 40.800 0.113 0.000 1.097 236 D HN 0.051 nan 8.370 nan 0.000 0.489 237 E N 3.651 123.856 120.200 0.008 0.000 2.331 237 E HA -0.213 4.132 4.350 -0.008 0.000 0.199 237 E C 1.333 177.800 176.600 -0.220 0.000 1.008 237 E CA 0.818 57.127 56.400 -0.151 0.000 0.843 237 E CB -0.249 29.254 29.700 -0.328 0.000 0.761 237 E HN 0.677 nan 8.360 nan 0.000 0.507 238 W N 1.587 122.901 121.300 0.023 0.000 2.737 238 W HA 0.130 4.786 4.660 -0.007 0.000 0.262 238 W C 0.577 177.135 176.519 0.065 0.000 1.282 238 W CA -0.190 57.173 57.345 0.030 0.000 1.386 238 W CB 0.044 29.519 29.460 0.024 0.000 1.099 238 W HN 0.081 nan 8.180 nan 0.000 0.621 239 E N 1.613 121.985 120.200 0.287 0.000 2.480 239 E HA 0.108 4.454 4.350 -0.008 0.000 0.258 239 E C -0.299 176.427 176.600 0.211 0.000 0.984 239 E CA 0.258 56.810 56.400 0.252 0.000 0.930 239 E CB 0.696 30.580 29.700 0.306 0.000 0.936 239 E HN -0.101 nan 8.360 nan 0.000 0.466 240 V N 2.368 122.405 119.914 0.206 0.000 2.769 240 V HA 0.703 4.818 4.120 -0.008 0.000 0.312 240 V C -2.444 173.758 176.094 0.180 0.000 1.061 240 V CA -2.717 59.712 62.300 0.216 0.000 0.931 240 V CB 1.551 33.549 31.823 0.290 0.000 1.010 240 V HN 0.598 nan 8.190 nan 0.000 0.433 241 P HA 0.214 nan 4.420 nan 0.000 0.265 241 P C 0.636 177.998 177.300 0.104 0.000 1.193 241 P CA 0.027 63.187 63.100 0.100 0.000 0.765 241 P CB 0.483 32.236 31.700 0.089 0.000 0.823 242 R N 2.447 122.978 120.500 0.051 0.000 2.170 242 R HA -0.230 4.105 4.340 -0.008 0.000 0.242 242 R C 1.170 177.521 176.300 0.084 0.000 1.145 242 R CA 1.634 57.777 56.100 0.071 0.000 0.984 242 R CB -0.056 30.229 30.300 -0.025 0.000 0.869 242 R HN 0.432 nan 8.270 nan 0.000 0.455 243 E N -0.610 119.617 120.200 0.044 0.000 2.160 243 E HA -0.155 4.190 4.350 -0.008 0.000 0.195 243 E C 1.822 178.425 176.600 0.004 0.000 0.991 243 E CA 1.893 58.303 56.400 0.017 0.000 0.810 243 E CB -0.267 29.435 29.700 0.003 0.000 0.742 243 E HN 0.533 nan 8.360 nan 0.000 0.466 244 T N -1.703 112.864 114.554 0.022 0.000 3.051 244 T HA -0.038 4.307 4.350 -0.008 0.000 0.269 244 T C 0.593 175.278 174.700 -0.024 0.000 1.127 244 T CA 0.441 62.497 62.100 -0.073 0.000 1.107 244 T CB -0.226 68.623 68.868 -0.032 0.000 0.898 244 T HN -0.049 nan 8.240 nan 0.000 0.517 245 L N 0.728 122.002 121.223 0.084 0.000 2.346 245 L HA 0.583 4.919 4.340 -0.008 0.000 0.276 245 L C -0.261 176.637 176.870 0.046 0.000 1.006 245 L CA -1.025 53.883 54.840 0.112 0.000 0.817 245 L CB 2.191 44.353 42.059 0.173 0.000 1.272 245 L HN -0.040 nan 8.230 nan 0.000 0.421 246 K N 3.420 123.846 120.400 0.044 0.000 2.535 246 K HA 0.464 4.779 4.320 -0.008 0.000 0.253 246 K C -1.572 175.023 176.600 -0.008 0.000 0.953 246 K CA -0.777 55.519 56.287 0.015 0.000 0.863 246 K CB 1.349 33.878 32.500 0.047 0.000 1.111 246 K HN 0.370 nan 8.250 nan 0.000 0.431 247 L N 4.968 126.111 121.223 -0.133 0.000 2.281 247 L HA 0.158 4.493 4.340 -0.008 0.000 0.285 247 L C 0.774 177.640 176.870 -0.007 0.000 1.074 247 L CA 0.222 54.932 54.840 -0.217 0.000 0.817 247 L CB 1.421 43.000 42.059 -0.799 0.000 1.168 247 L HN 0.563 nan 8.230 nan 0.000 0.434 248 V N 1.584 121.631 119.914 0.222 0.000 2.743 248 V HA 0.219 4.334 4.120 -0.008 0.000 0.237 248 V C 0.443 176.750 176.094 0.356 0.000 1.113 248 V CA 0.217 62.664 62.300 0.245 0.000 1.141 248 V CB 0.353 32.291 31.823 0.192 0.000 0.873 248 V HN 0.784 nan 8.190 nan 0.000 0.486 249 E N 0.649 121.049 120.200 0.334 0.000 2.263 249 E HA 0.353 4.699 4.350 -0.008 0.000 0.268 249 E C -0.698 175.786 176.600 -0.194 0.000 0.884 249 E CA -0.667 55.789 56.400 0.093 0.000 0.766 249 E CB 1.900 31.614 29.700 0.023 0.000 1.196 249 E HN 0.211 nan 8.360 nan 0.000 0.416 250 R N 4.626 124.659 120.500 -0.778 0.000 2.389 250 R HA 0.198 4.533 4.340 -0.008 0.000 0.295 250 R C 0.650 176.620 176.300 -0.550 0.000 1.075 250 R CA 0.099 55.434 56.100 -1.275 0.000 1.005 250 R CB 0.540 29.913 30.300 -1.545 0.000 0.987 250 R HN 0.648 nan 8.270 nan 0.000 0.452 251 L N 2.635 123.619 121.223 -0.398 0.000 2.357 251 L HA 0.356 4.692 4.340 -0.008 0.000 0.211 251 L C 1.043 177.820 176.870 -0.155 0.000 1.075 251 L CA 0.349 55.084 54.840 -0.175 0.000 0.830 251 L CB 0.487 42.515 42.059 -0.051 0.000 0.996 251 L HN 0.783 nan 8.230 nan 0.000 0.467 252 G N -0.495 108.191 108.800 -0.190 0.000 2.703 252 G HA2 0.686 4.641 3.960 -0.008 0.000 0.294 252 G HA3 0.686 4.641 3.960 -0.008 0.000 0.294 252 G C -2.042 172.796 174.900 -0.103 0.000 1.451 252 G CA 0.053 45.086 45.100 -0.112 0.000 0.869 252 G HN 0.026 nan 8.290 nan 0.000 0.516 253 A N -0.302 122.482 122.820 -0.060 0.000 2.459 253 A HA 0.997 5.312 4.320 -0.008 0.000 0.296 253 A C 0.116 177.690 177.584 -0.017 0.000 1.039 253 A CA 0.203 52.225 52.037 -0.025 0.000 0.698 253 A CB 1.747 20.724 19.000 -0.038 0.000 1.261 253 A HN 2.112 nan 8.150 nan 0.000 0.405 254 G N -0.447 108.350 108.800 -0.004 0.000 2.911 254 G HA2 0.439 4.394 3.960 -0.008 0.000 0.299 254 G HA3 0.439 4.394 3.960 -0.008 0.000 0.299 254 G C 0.415 175.242 174.900 -0.120 0.000 1.283 254 G CA 0.387 45.458 45.100 -0.048 0.000 0.805 254 G HN 0.784 nan 8.290 nan 0.000 0.548 255 Q N -1.329 118.286 119.800 -0.308 0.000 2.226 255 Q HA 0.003 4.339 4.340 -0.008 0.000 0.204 255 Q C 0.958 176.624 176.000 -0.556 0.000 0.975 255 Q CA 1.818 57.273 55.803 -0.581 0.000 0.866 255 Q CB -0.161 27.941 28.738 -1.060 0.000 0.915 255 Q HN 0.414 nan 8.270 nan 0.000 0.440 256 F N -1.101 118.878 119.950 0.049 0.000 2.661 256 F HA 0.492 5.014 4.527 -0.008 0.000 0.306 256 F C 0.816 176.661 175.800 0.076 0.000 1.094 256 F CA 0.297 58.335 58.000 0.064 0.000 1.254 256 F CB 1.293 40.352 39.000 0.097 0.000 1.040 256 F HN 0.147 nan 8.300 nan 0.000 0.562 257 G N 0.099 109.013 108.800 0.189 0.000 2.340 257 G HA2 0.158 4.113 3.960 -0.008 0.000 0.282 257 G HA3 0.158 4.113 3.960 -0.008 0.000 0.282 257 G C -1.478 173.525 174.900 0.171 0.000 1.312 257 G CA -1.078 44.126 45.100 0.174 0.000 0.942 257 G HN 0.019 nan 8.290 nan 0.000 0.495 258 E N -1.416 118.915 120.200 0.217 0.000 2.336 258 E HA 0.642 4.987 4.350 -0.008 0.000 0.267 258 E C -1.100 175.639 176.600 0.231 0.000 0.906 258 E CA -1.006 55.513 56.400 0.198 0.000 0.781 258 E CB 3.019 32.913 29.700 0.323 0.000 1.261 258 E HN 0.393 nan 8.360 nan 0.000 0.436 259 V N 1.545 121.521 119.914 0.102 0.000 2.448 259 V HA 0.380 4.496 4.120 -0.008 0.000 0.295 259 V C -1.249 174.850 176.094 0.009 0.000 1.025 259 V CA -0.783 61.591 62.300 0.124 0.000 0.859 259 V CB 0.731 32.597 31.823 0.071 0.000 0.988 259 V HN 0.594 nan 8.190 nan 0.000 0.431 260 W N 3.823 125.109 121.300 -0.025 0.000 2.689 260 W HA 0.642 5.297 4.660 -0.008 0.000 0.340 260 W C 0.081 176.562 176.519 -0.062 0.000 1.060 260 W CA -0.838 56.479 57.345 -0.047 0.000 1.218 260 W CB 1.727 31.132 29.460 -0.091 0.000 1.410 260 W HN 0.319 nan 8.180 nan 0.000 0.528 261 M N 3.157 122.824 119.600 0.112 0.000 2.200 261 M HA 0.532 5.008 4.480 -0.008 0.000 0.355 261 M C -0.036 176.193 176.300 -0.118 0.000 1.283 261 M CA 0.764 55.959 55.300 -0.175 0.000 1.124 261 M CB -0.028 32.337 32.600 -0.391 0.000 1.625 261 M HN 0.689 nan 8.290 nan 0.000 0.463 262 G N 4.046 112.682 108.800 -0.274 0.000 2.782 262 G HA2 0.603 4.558 3.960 -0.008 0.000 0.304 262 G HA3 0.603 4.558 3.960 -0.008 0.000 0.304 262 G C -2.300 172.320 174.900 -0.467 0.000 1.315 262 G CA -0.457 44.505 45.100 -0.229 0.000 0.791 262 G HN 0.621 nan 8.290 nan 0.000 0.519 263 Y N -0.939 119.362 120.300 0.001 0.000 2.446 263 Y HA 0.560 5.106 4.550 -0.008 0.000 0.345 263 Y C -0.984 174.973 175.900 0.095 0.000 0.984 263 Y CA -0.673 57.451 58.100 0.039 0.000 1.058 263 Y CB 2.477 40.929 38.460 -0.013 0.000 1.220 263 Y HN 0.592 nan 8.280 nan 0.000 0.455 264 Y N 3.474 123.885 120.300 0.184 0.000 2.331 264 Y HA 0.344 4.889 4.550 -0.008 0.000 0.338 264 Y C 0.080 176.057 175.900 0.129 0.000 0.976 264 Y CA -1.252 56.936 58.100 0.146 0.000 1.137 264 Y CB 0.634 39.194 38.460 0.167 0.000 1.172 264 Y HN 0.782 nan 8.280 nan 0.000 0.478 265 N N 4.315 122.652 118.700 -0.606 0.000 2.727 265 N HA -0.215 4.520 4.740 -0.008 0.000 0.249 265 N C 0.950 176.312 175.510 -0.247 0.000 1.048 265 N CA 1.585 54.349 53.050 -0.476 0.000 0.714 265 N CB -1.191 36.931 38.487 -0.607 0.000 0.959 265 N HN 1.285 nan 8.380 nan 0.000 0.544 266 G N -1.119 107.553 108.800 -0.212 0.000 2.609 266 G HA2 -0.426 3.529 3.960 -0.008 0.000 0.235 266 G HA3 -0.426 3.529 3.960 -0.008 0.000 0.235 266 G C 0.681 175.313 174.900 -0.447 0.000 1.177 266 G CA 0.766 45.634 45.100 -0.385 0.000 0.707 266 G HN 0.588 nan 8.290 nan 0.000 0.513 267 H N 0.362 119.461 119.070 0.048 0.000 2.855 267 H HA 0.236 4.787 4.556 -0.008 0.000 0.259 267 H C 0.506 176.007 175.328 0.288 0.000 0.972 267 H CA 1.210 57.313 56.048 0.091 0.000 1.213 267 H CB 0.551 30.346 29.762 0.055 0.000 1.451 267 H HN 0.360 nan 8.280 nan 0.000 0.484 268 T N 2.291 117.120 114.554 0.458 0.000 2.753 268 T HA 0.177 4.522 4.350 -0.008 0.000 0.297 268 T C 0.305 175.208 174.700 0.338 0.000 0.981 268 T CA -0.540 61.800 62.100 0.400 0.000 0.956 268 T CB 1.853 70.952 68.868 0.385 0.000 0.936 268 T HN 0.062 nan 8.240 nan 0.000 0.463 269 K N 3.281 123.785 120.400 0.173 0.000 2.416 269 K HA 0.356 4.672 4.320 -0.008 0.000 0.283 269 K C -0.095 176.484 176.600 -0.033 0.000 1.037 269 K CA -0.267 55.894 56.287 -0.210 0.000 0.995 269 K CB 0.175 32.559 32.500 -0.194 0.000 0.938 269 K HN 0.511 nan 8.250 nan 0.000 0.475 270 V N 0.245 120.057 119.914 -0.169 0.000 3.078 270 V HA 0.818 4.933 4.120 -0.008 0.000 0.311 270 V C -0.856 175.206 176.094 -0.053 0.000 1.138 270 V CA -1.189 61.085 62.300 -0.043 0.000 1.007 270 V CB 1.696 33.557 31.823 0.064 0.000 1.045 270 V HN 0.778 nan 8.190 nan 0.000 0.432 271 A N 2.158 125.011 122.820 0.055 0.000 2.301 271 A HA 0.842 5.157 4.320 -0.008 0.000 0.312 271 A C -0.475 177.126 177.584 0.029 0.000 1.182 271 A CA -0.626 51.477 52.037 0.111 0.000 0.826 271 A CB 1.280 20.367 19.000 0.145 0.000 1.134 271 A HN 1.482 nan 8.150 nan 0.000 0.501 272 V N 3.096 123.038 119.914 0.047 0.000 2.376 272 V HA 0.297 4.412 4.120 -0.008 0.000 0.287 272 V C 0.087 176.223 176.094 0.071 0.000 1.015 272 V CA -0.613 61.674 62.300 -0.021 0.000 0.834 272 V CB 1.249 32.934 31.823 -0.231 0.000 1.001 272 V HN 0.931 nan 8.190 nan 0.000 0.428 273 K N 3.748 124.222 120.400 0.123 0.000 2.276 273 K HA 0.501 4.817 4.320 -0.008 0.000 0.285 273 K C 0.204 177.046 176.600 0.403 0.000 1.062 273 K CA -0.127 56.309 56.287 0.247 0.000 0.918 273 K CB 0.797 33.428 32.500 0.218 0.000 1.055 273 K HN 0.806 nan 8.250 nan 0.000 0.477 274 S N 4.173 120.084 115.700 0.351 0.000 2.472 274 S HA 0.381 4.846 4.470 -0.008 0.000 0.303 274 S C -0.657 174.014 174.600 0.118 0.000 1.099 274 S CA -1.137 57.261 58.200 0.330 0.000 1.077 274 S CB 1.314 64.692 63.200 0.297 0.000 1.031 274 S HN 0.541 nan 8.310 nan 0.000 0.487 275 L N 2.529 123.548 121.223 -0.340 0.000 2.281 275 L HA 0.457 4.792 4.340 -0.008 0.000 0.285 275 L C 0.202 176.951 176.870 -0.202 0.000 1.074 275 L CA -0.208 54.267 54.840 -0.608 0.000 0.817 275 L CB 0.612 41.828 42.059 -1.406 0.000 1.168 275 L HN 0.873 nan 8.230 nan 0.000 0.434 276 K N 4.814 125.183 120.400 -0.051 0.000 2.338 276 K HA 0.150 4.465 4.320 -0.008 0.000 0.290 276 K C -0.384 176.205 176.600 -0.019 0.000 1.069 276 K CA -0.195 56.091 56.287 -0.001 0.000 0.941 276 K CB 0.316 32.841 32.500 0.042 0.000 1.023 276 K HN 0.716 nan 8.250 nan 0.000 0.477 277 Q N 2.185 121.963 119.800 -0.037 0.000 2.330 277 Q HA 0.092 4.428 4.340 -0.008 0.000 0.279 277 Q C 1.074 177.069 176.000 -0.008 0.000 1.024 277 Q CA 0.904 56.682 55.803 -0.042 0.000 0.900 277 Q CB 0.723 29.433 28.738 -0.048 0.000 1.221 277 Q HN 1.009 nan 8.270 nan 0.000 0.396 278 G N 1.167 109.967 108.800 0.000 0.000 2.267 278 G HA2 -0.402 3.553 3.960 -0.008 0.000 0.257 278 G HA3 -0.402 3.553 3.960 -0.008 0.000 0.257 278 G C 1.098 176.031 174.900 0.055 0.000 0.998 278 G CA 0.697 45.809 45.100 0.021 0.000 0.620 278 G HN 0.770 nan 8.290 nan 0.000 0.529 279 S N -0.122 115.627 115.700 0.083 0.000 2.423 279 S HA 0.366 4.831 4.470 -0.008 0.000 0.231 279 S C 1.091 175.853 174.600 0.271 0.000 1.014 279 S CA 1.730 60.036 58.200 0.176 0.000 0.965 279 S CB -0.312 63.017 63.200 0.215 0.000 0.785 279 S HN 1.851 nan 8.310 nan 0.000 0.495 280 M N -1.153 118.544 119.600 0.162 0.000 2.895 280 M HA 0.499 4.974 4.480 -0.008 0.000 0.271 280 M C -0.675 175.653 176.300 0.047 0.000 1.174 280 M CA -0.749 54.606 55.300 0.091 0.000 0.816 280 M CB 1.349 33.945 32.600 -0.006 0.000 1.647 280 M HN -0.103 nan 8.290 nan 0.000 0.506 281 S N 0.927 116.645 115.700 0.030 0.000 2.549 281 S HA 0.351 4.816 4.470 -0.008 0.000 0.286 281 S C -1.891 172.743 174.600 0.058 0.000 1.314 281 S CA -0.826 57.394 58.200 0.032 0.000 1.062 281 S CB 0.485 63.700 63.200 0.025 0.000 0.865 281 S HN 0.617 nan 8.310 nan 0.000 0.498 282 P HA -0.011 nan 4.420 nan 0.000 0.219 282 P C 0.954 178.329 177.300 0.126 0.000 1.150 282 P CA 0.842 63.989 63.100 0.078 0.000 0.814 282 P CB -0.000 31.712 31.700 0.021 0.000 0.787 283 D N 0.150 120.594 120.400 0.074 0.000 2.133 283 D HA -0.185 4.450 4.640 -0.008 0.000 0.195 283 D C 1.934 178.267 176.300 0.055 0.000 0.997 283 D CA 1.668 55.703 54.000 0.057 0.000 0.840 283 D CB -0.611 40.210 40.800 0.034 0.000 0.947 283 D HN 0.005 nan 8.370 nan 0.000 0.452 284 A N -0.676 122.177 122.820 0.054 0.000 1.898 284 A HA -0.083 4.232 4.320 -0.008 0.000 0.216 284 A C 2.184 179.801 177.584 0.054 0.000 1.181 284 A CA 1.196 53.249 52.037 0.027 0.000 0.620 284 A CB -1.139 17.861 19.000 0.001 0.000 0.819 284 A HN 0.437 nan 8.150 nan 0.000 0.442 285 F N 0.550 120.473 119.950 -0.046 0.000 2.102 285 F HA -0.102 4.420 4.527 -0.008 0.000 0.298 285 F C 1.840 177.627 175.800 -0.021 0.000 1.105 285 F CA 1.743 59.724 58.000 -0.032 0.000 1.239 285 F CB -0.191 38.807 39.000 -0.003 0.000 0.991 285 F HN 0.118 nan 8.300 nan 0.000 0.474 286 L N -0.084 121.226 121.223 0.144 0.000 2.275 286 L HA -0.119 4.216 4.340 -0.008 0.000 0.215 286 L C 2.693 179.517 176.870 -0.076 0.000 1.119 286 L CA 0.696 55.549 54.840 0.021 0.000 0.790 286 L CB -1.071 41.048 42.059 0.100 0.000 0.919 286 L HN 0.268 nan 8.230 nan 0.000 0.443 287 A N 0.161 122.944 122.820 -0.062 0.000 1.948 287 A HA -0.288 4.028 4.320 -0.008 0.000 0.220 287 A C 2.293 179.805 177.584 -0.120 0.000 1.177 287 A CA 2.076 54.067 52.037 -0.076 0.000 0.636 287 A CB -0.444 18.524 19.000 -0.053 0.000 0.815 287 A HN 0.512 nan 8.150 nan 0.000 0.449 288 E N -0.252 119.849 120.200 -0.164 0.000 2.047 288 E HA -0.108 4.238 4.350 -0.008 0.000 0.191 288 E C 2.191 178.667 176.600 -0.207 0.000 0.987 288 E CA 1.007 57.306 56.400 -0.169 0.000 0.799 288 E CB -0.279 29.298 29.700 -0.205 0.000 0.752 288 E HN 0.536 nan 8.360 nan 0.000 0.449 289 A N 1.180 123.855 122.820 -0.241 0.000 1.908 289 A HA -0.261 4.055 4.320 -0.008 0.000 0.218 289 A C 1.831 179.225 177.584 -0.317 0.000 1.181 289 A CA 1.966 53.843 52.037 -0.267 0.000 0.627 289 A CB -0.957 17.911 19.000 -0.220 0.000 0.818 289 A HN 0.404 nan 8.150 nan 0.000 0.445 290 N N -0.346 118.211 118.700 -0.239 0.000 2.104 290 N HA -0.146 4.589 4.740 -0.008 0.000 0.190 290 N C 1.743 177.113 175.510 -0.232 0.000 1.024 290 N CA 1.309 54.220 53.050 -0.231 0.000 0.853 290 N CB -0.301 38.106 38.487 -0.134 0.000 1.008 290 N HN 0.544 nan 8.380 nan 0.000 0.424 291 L N 0.645 121.749 121.223 -0.199 0.000 2.046 291 L HA -0.104 4.231 4.340 -0.008 0.000 0.208 291 L C 2.063 178.714 176.870 -0.365 0.000 1.077 291 L CA 1.241 55.961 54.840 -0.201 0.000 0.747 291 L CB -0.120 41.859 42.059 -0.134 0.000 0.896 291 L HN 0.218 nan 8.230 nan 0.000 0.432 292 M N -0.553 118.788 119.600 -0.431 0.000 2.213 292 M HA -0.218 4.257 4.480 -0.008 0.000 0.263 292 M C 2.081 178.123 176.300 -0.431 0.000 1.062 292 M CA 1.633 56.619 55.300 -0.524 0.000 1.105 292 M CB -0.272 32.042 32.600 -0.476 0.000 1.385 292 M HN 0.135 nan 8.290 nan 0.000 0.417 293 K N 0.024 120.118 120.400 -0.510 0.000 2.218 293 K HA -0.188 4.127 4.320 -0.008 0.000 0.205 293 K C 1.917 178.381 176.600 -0.226 0.000 1.046 293 K CA 1.019 56.963 56.287 -0.571 0.000 0.933 293 K CB -0.111 31.894 32.500 -0.825 0.000 0.728 293 K HN 0.407 nan 8.250 nan 0.000 0.454 294 Q N -0.290 119.387 119.800 -0.205 0.000 2.402 294 Q HA 0.125 4.460 4.340 -0.008 0.000 0.206 294 Q C 0.493 176.423 176.000 -0.117 0.000 0.919 294 Q CA 0.540 56.283 55.803 -0.099 0.000 0.923 294 Q CB 0.668 29.380 28.738 -0.044 0.000 1.048 294 Q HN 0.286 nan 8.270 nan 0.000 0.515 295 L N 2.324 123.409 121.223 -0.229 0.000 2.506 295 L HA 0.308 4.643 4.340 -0.008 0.000 0.247 295 L C -0.588 176.287 176.870 0.007 0.000 1.141 295 L CA -0.114 54.655 54.840 -0.118 0.000 0.973 295 L CB 0.746 42.544 42.059 -0.434 0.000 1.319 295 L HN -0.111 nan 8.230 nan 0.000 0.455 296 Q N 2.264 122.125 119.800 0.102 0.000 2.290 296 Q HA 0.483 4.819 4.340 -0.008 0.000 0.259 296 Q C -0.888 175.011 176.000 -0.169 0.000 0.941 296 Q CA -0.433 55.366 55.803 -0.006 0.000 0.912 296 Q CB 2.462 31.216 28.738 0.027 0.000 1.244 296 Q HN 0.345 nan 8.270 nan 0.000 0.441 297 H N 1.167 120.023 119.070 -0.357 0.000 3.042 297 H HA 0.080 4.631 4.556 -0.008 0.000 0.346 297 H C -0.016 175.157 175.328 -0.258 0.000 1.294 297 H CA -0.378 55.343 56.048 -0.547 0.000 1.141 297 H CB 1.733 30.858 29.762 -1.062 0.000 1.872 297 H HN 0.588 nan 8.280 nan 0.000 0.541 298 Q N 1.271 120.792 119.800 -0.465 0.000 2.181 298 Q HA -0.056 4.279 4.340 -0.008 0.000 0.205 298 Q C 1.286 177.299 176.000 0.021 0.000 0.980 298 Q CA 1.135 56.829 55.803 -0.181 0.000 0.862 298 Q CB 0.171 28.774 28.738 -0.225 0.000 0.905 298 Q HN 0.445 nan 8.270 nan 0.000 0.429 299 R N -0.128 120.523 120.500 0.250 0.000 2.317 299 R HA 0.155 4.491 4.340 -0.008 0.000 0.208 299 R C -0.171 176.195 176.300 0.109 0.000 0.914 299 R CA 0.004 56.197 56.100 0.154 0.000 1.060 299 R CB 0.224 30.605 30.300 0.136 0.000 1.015 299 R HN 0.062 nan 8.270 nan 0.000 0.498 300 L N 0.240 121.542 121.223 0.133 0.000 2.341 300 L HA 0.293 4.628 4.340 -0.008 0.000 0.278 300 L C -0.044 176.915 176.870 0.149 0.000 1.005 300 L CA -0.831 54.128 54.840 0.198 0.000 0.818 300 L CB 1.999 44.195 42.059 0.228 0.000 1.259 300 L HN -0.295 nan 8.230 nan 0.000 0.418 301 V N 2.994 123.030 119.914 0.204 0.000 2.557 301 V HA 0.025 4.140 4.120 -0.008 0.000 0.301 301 V C 0.614 176.756 176.094 0.080 0.000 1.026 301 V CA -0.053 62.316 62.300 0.114 0.000 1.137 301 V CB 0.285 32.166 31.823 0.096 0.000 0.917 301 V HN 0.643 nan 8.190 nan 0.000 0.484 302 R N 4.641 125.166 120.500 0.043 0.000 2.265 302 R HA 0.370 4.705 4.340 -0.008 0.000 0.314 302 R C -0.676 175.681 176.300 0.094 0.000 1.053 302 R CA -0.577 55.576 56.100 0.088 0.000 0.931 302 R CB 0.647 31.075 30.300 0.213 0.000 1.024 302 R HN 0.592 nan 8.270 nan 0.000 0.457 303 L N 5.610 126.883 121.223 0.084 0.000 2.499 303 L HA 0.049 4.384 4.340 -0.008 0.000 0.273 303 L C -0.284 176.880 176.870 0.489 0.000 1.195 303 L CA 0.923 55.838 54.840 0.126 0.000 0.882 303 L CB 0.283 42.284 42.059 -0.097 0.000 1.133 303 L HN 0.717 nan 8.230 nan 0.000 0.483 304 Y N 4.006 124.392 120.300 0.145 0.000 2.464 304 Y HA 0.640 5.186 4.550 -0.008 0.000 0.288 304 Y C 0.886 176.935 175.900 0.248 0.000 1.133 304 Y CA -0.000 58.179 58.100 0.132 0.000 1.223 304 Y CB -0.197 38.255 38.460 -0.013 0.000 1.187 304 Y HN 0.689 nan 8.280 nan 0.000 0.539 305 A N -0.615 122.465 122.820 0.434 0.000 2.567 305 A HA 0.610 4.925 4.320 -0.008 0.000 0.291 305 A C -1.629 176.122 177.584 0.279 0.000 1.048 305 A CA -0.212 52.060 52.037 0.391 0.000 0.661 305 A CB 0.449 19.570 19.000 0.202 0.000 1.288 305 A HN 0.122 nan 8.150 nan 0.000 0.424 306 V N -1.648 118.428 119.914 0.270 0.000 2.864 306 V HA 0.935 5.050 4.120 -0.008 0.000 0.314 306 V C -0.687 175.531 176.094 0.205 0.000 1.073 306 V CA -0.869 61.561 62.300 0.217 0.000 0.956 306 V CB 1.625 33.545 31.823 0.162 0.000 1.023 306 V HN 1.089 nan 8.190 nan 0.000 0.435 307 V N 2.709 122.731 119.914 0.180 0.000 2.376 307 V HA 0.447 4.562 4.120 -0.008 0.000 0.287 307 V C 0.947 177.038 176.094 -0.006 0.000 1.015 307 V CA 0.450 62.782 62.300 0.055 0.000 0.834 307 V CB 1.436 33.235 31.823 -0.040 0.000 1.001 307 V HN 1.137 nan 8.190 nan 0.000 0.428 308 T N 0.447 114.980 114.554 -0.035 0.000 3.186 308 T HA 0.250 4.595 4.350 -0.008 0.000 0.257 308 T C 0.220 174.851 174.700 -0.114 0.000 1.029 308 T CA -0.079 62.003 62.100 -0.030 0.000 0.916 308 T CB 0.129 69.021 68.868 0.040 0.000 1.041 308 T HN 0.540 nan 8.240 nan 0.000 0.562 309 Q N 1.224 120.912 119.800 -0.187 0.000 2.309 309 Q HA 0.294 4.629 4.340 -0.008 0.000 0.264 309 Q C -0.781 175.095 176.000 -0.207 0.000 1.008 309 Q CA -0.590 55.092 55.803 -0.202 0.000 0.853 309 Q CB 1.550 30.136 28.738 -0.253 0.000 1.314 309 Q HN 0.502 nan 8.270 nan 0.000 0.448 310 E N 3.769 123.868 120.200 -0.169 0.000 2.414 310 E HA 0.103 4.448 4.350 -0.008 0.000 0.263 310 E C -2.094 174.385 176.600 -0.201 0.000 1.000 310 E CA -1.388 54.907 56.400 -0.174 0.000 0.914 310 E CB 0.190 29.818 29.700 -0.120 0.000 0.948 310 E HN 0.359 nan 8.360 nan 0.000 0.444 311 P HA 0.084 nan 4.420 nan 0.000 0.271 311 P C -0.330 176.745 177.300 -0.375 0.000 1.220 311 P CA -0.167 62.789 63.100 -0.240 0.000 0.768 311 P CB 0.481 32.102 31.700 -0.133 0.000 0.848 312 I N 3.821 124.232 120.570 -0.265 0.000 2.556 312 I HA 0.052 4.218 4.170 -0.008 0.000 0.284 312 I C 0.399 176.566 176.117 0.084 0.000 1.114 312 I CA 0.084 61.287 61.300 -0.163 0.000 1.418 312 I CB -0.949 36.960 38.000 -0.152 0.000 1.394 312 I HN 0.302 nan 8.210 nan 0.000 0.552 313 Y N 5.803 126.191 120.300 0.146 0.000 2.429 313 Y HA 0.549 5.094 4.550 -0.008 0.000 0.342 313 Y C 0.312 176.393 175.900 0.300 0.000 1.004 313 Y CA -1.629 56.611 58.100 0.232 0.000 1.075 313 Y CB 1.570 40.108 38.460 0.130 0.000 1.214 313 Y HN 0.320 nan 8.280 nan 0.000 0.455 314 I N 4.877 125.716 120.570 0.448 0.000 2.362 314 I HA 0.371 4.536 4.170 -0.008 0.000 0.289 314 I C -0.941 175.257 176.117 0.135 0.000 0.994 314 I CA -0.597 60.816 61.300 0.189 0.000 1.158 314 I CB 1.111 39.091 38.000 -0.033 0.000 1.315 314 I HN 0.313 nan 8.210 nan 0.000 0.451 315 I N 5.787 126.433 120.570 0.127 0.000 2.377 315 I HA 0.473 4.638 4.170 -0.008 0.000 0.293 315 I C 0.505 176.621 176.117 -0.001 0.000 0.987 315 I CA -0.059 61.289 61.300 0.080 0.000 1.185 315 I CB 1.821 39.908 38.000 0.145 0.000 1.341 315 I HN 0.603 nan 8.210 nan 0.000 0.455 316 T N 0.645 115.096 114.554 -0.172 0.000 2.864 316 T HA 0.490 4.835 4.350 -0.008 0.000 0.289 316 T C -0.290 173.803 174.700 -1.011 0.000 1.082 316 T CA -0.994 60.843 62.100 -0.438 0.000 1.009 316 T CB 1.216 69.960 68.868 -0.206 0.000 1.234 316 T HN 0.627 nan 8.240 nan 0.000 0.526 317 E N 0.365 119.786 120.200 -1.300 0.000 2.900 317 E HA -0.097 4.249 4.350 -0.008 0.000 0.259 317 E C -1.219 175.218 176.600 -0.270 0.000 0.918 317 E CA 0.009 55.967 56.400 -0.738 0.000 0.960 317 E CB 0.083 29.650 29.700 -0.222 0.000 0.908 317 E HN 0.574 nan 8.360 nan 0.000 0.511 318 Y N 5.298 125.461 120.300 -0.229 0.000 2.304 318 Y HA 0.183 4.728 4.550 -0.008 0.000 0.328 318 Y C -0.338 175.513 175.900 -0.082 0.000 1.123 318 Y CA -0.606 57.414 58.100 -0.133 0.000 1.218 318 Y CB 0.774 39.171 38.460 -0.104 0.000 1.207 318 Y HN 0.435 nan 8.280 nan 0.000 0.495 319 M N 5.828 124.923 119.600 -0.840 0.000 2.036 319 M HA 0.146 4.621 4.480 -0.008 0.000 0.337 319 M C 0.769 176.587 176.300 -0.804 0.000 1.012 319 M CA -0.505 54.437 55.300 -0.596 0.000 0.962 319 M CB 0.905 33.287 32.600 -0.363 0.000 1.423 319 M HN 0.805 nan 8.290 nan 0.000 0.405 320 E N 2.961 122.851 120.200 -0.517 0.000 2.153 320 E HA -0.135 4.210 4.350 -0.008 0.000 0.194 320 E C 0.670 177.173 176.600 -0.162 0.000 0.988 320 E CA 1.847 58.093 56.400 -0.256 0.000 0.811 320 E CB 0.168 29.860 29.700 -0.012 0.000 0.746 320 E HN 0.710 nan 8.360 nan 0.000 0.466 321 N N -0.465 118.111 118.700 -0.208 0.000 2.268 321 N HA 0.234 4.969 4.740 -0.008 0.000 0.204 321 N C 0.183 175.637 175.510 -0.094 0.000 1.124 321 N CA 0.055 53.019 53.050 -0.143 0.000 0.838 321 N CB 0.869 39.132 38.487 -0.372 0.000 0.994 321 N HN 0.291 nan 8.380 nan 0.000 0.489 322 G N 0.844 109.551 108.800 -0.155 0.000 2.562 322 G HA2 -0.319 3.636 3.960 -0.008 0.000 0.250 322 G HA3 -0.319 3.636 3.960 -0.008 0.000 0.250 322 G C -0.118 174.740 174.900 -0.069 0.000 1.269 322 G CA -0.115 44.926 45.100 -0.098 0.000 0.919 322 G HN 0.390 nan 8.290 nan 0.000 0.574 323 S N -0.387 115.301 115.700 -0.019 0.000 2.565 323 S HA 0.484 4.949 4.470 -0.008 0.000 0.274 323 S C 1.517 176.148 174.600 0.052 0.000 1.309 323 S CA 0.365 58.558 58.200 -0.011 0.000 1.043 323 S CB 1.622 64.811 63.200 -0.017 0.000 0.939 323 S HN 1.921 nan 8.310 nan 0.000 0.504 324 L N 4.777 126.022 121.223 0.037 0.000 2.043 324 L HA -0.051 4.284 4.340 -0.008 0.000 0.212 324 L C 2.459 179.400 176.870 0.118 0.000 1.075 324 L CA 1.998 56.897 54.840 0.097 0.000 0.752 324 L CB -0.984 41.102 42.059 0.045 0.000 0.891 324 L HN 0.755 nan 8.230 nan 0.000 0.432 325 V N -0.164 119.792 119.914 0.070 0.000 2.332 325 V HA -0.314 3.801 4.120 -0.008 0.000 0.248 325 V C 2.148 178.286 176.094 0.074 0.000 1.055 325 V CA 2.459 64.801 62.300 0.070 0.000 1.038 325 V CB -0.505 31.351 31.823 0.054 0.000 0.651 325 V HN 0.592 nan 8.190 nan 0.000 0.450 326 D N -0.918 119.526 120.400 0.074 0.000 2.123 326 D HA -0.135 4.500 4.640 -0.008 0.000 0.200 326 D C 1.862 178.216 176.300 0.090 0.000 0.976 326 D CA 1.407 55.448 54.000 0.068 0.000 0.831 326 D CB -0.343 40.491 40.800 0.057 0.000 0.974 326 D HN 0.552 nan 8.370 nan 0.000 0.469 327 F N 1.808 121.761 119.950 0.006 0.000 2.126 327 F HA -0.113 4.409 4.527 -0.008 0.000 0.299 327 F C 2.071 177.896 175.800 0.043 0.000 1.096 327 F CA 1.033 59.041 58.000 0.012 0.000 1.255 327 F CB -0.327 38.670 39.000 -0.005 0.000 0.997 327 F HN -0.142 nan 8.300 nan 0.000 0.479 328 L N -0.020 121.175 121.223 -0.047 0.000 2.349 328 L HA -0.208 4.127 4.340 -0.008 0.000 0.220 328 L C 1.913 178.778 176.870 -0.007 0.000 1.130 328 L CA 1.317 56.138 54.840 -0.033 0.000 0.791 328 L CB -0.575 41.528 42.059 0.072 0.000 0.918 328 L HN 0.162 nan 8.230 nan 0.000 0.444 329 K N -0.829 119.528 120.400 -0.071 0.000 2.367 329 K HA 0.042 4.357 4.320 -0.008 0.000 0.194 329 K C 0.941 177.464 176.600 -0.128 0.000 1.027 329 K CA 0.155 56.400 56.287 -0.070 0.000 1.075 329 K CB 0.254 32.740 32.500 -0.023 0.000 0.845 329 K HN 0.333 nan 8.250 nan 0.000 0.529 330 T N -1.258 113.171 114.554 -0.209 0.000 2.849 330 T HA 0.147 4.492 4.350 -0.008 0.000 0.284 330 T C -2.040 172.538 174.700 -0.202 0.000 1.004 330 T CA -1.778 60.209 62.100 -0.187 0.000 1.021 330 T CB 1.155 69.904 68.868 -0.199 0.000 1.013 330 T HN -0.262 nan 8.240 nan 0.000 0.527 331 P HA -0.112 nan 4.420 nan 0.000 0.216 331 P C 1.760 178.987 177.300 -0.121 0.000 1.154 331 P CA 1.181 64.218 63.100 -0.104 0.000 0.865 331 P CB -0.131 31.536 31.700 -0.056 0.000 0.789 332 S N -0.719 114.899 115.700 -0.137 0.000 2.355 332 S HA -0.075 4.390 4.470 -0.008 0.000 0.222 332 S C 2.239 176.690 174.600 -0.249 0.000 1.031 332 S CA 1.475 59.613 58.200 -0.104 0.000 0.993 332 S CB -1.511 61.719 63.200 0.051 0.000 0.859 332 S HN 0.275 nan 8.310 nan 0.000 0.453 333 G N 2.037 110.431 108.800 -0.677 0.000 2.446 333 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.217 333 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.217 333 G C 1.335 176.155 174.900 -0.133 0.000 1.168 333 G CA 0.879 45.603 45.100 -0.626 0.000 0.771 333 G HN 0.488 nan 8.290 nan 0.000 0.551 334 I N 0.395 120.852 120.570 -0.189 0.000 2.194 334 I HA -0.199 3.966 4.170 -0.008 0.000 0.246 334 I C 2.623 178.673 176.117 -0.111 0.000 1.093 334 I CA 1.393 62.552 61.300 -0.236 0.000 1.355 334 I CB -0.155 37.711 38.000 -0.224 0.000 1.046 334 I HN 0.124 nan 8.210 nan 0.000 0.413 335 K N 0.738 121.103 120.400 -0.058 0.000 2.504 335 K HA 0.061 4.376 4.320 -0.008 0.000 0.195 335 K C 0.450 177.077 176.600 0.045 0.000 1.036 335 K CA 0.254 56.535 56.287 -0.009 0.000 0.984 335 K CB -0.115 32.382 32.500 -0.005 0.000 0.788 335 K HN 0.298 nan 8.250 nan 0.000 0.488 336 L N 2.541 123.817 121.223 0.088 0.000 2.499 336 L HA -0.014 4.321 4.340 -0.008 0.000 0.273 336 L C 1.032 177.968 176.870 0.109 0.000 1.195 336 L CA -0.183 54.725 54.840 0.115 0.000 0.882 336 L CB 0.022 42.165 42.059 0.141 0.000 1.133 336 L HN 0.186 nan 8.230 nan 0.000 0.483 337 T N -0.547 114.058 114.554 0.086 0.000 2.828 337 T HA 0.115 4.460 4.350 -0.008 0.000 0.290 337 T C 1.111 175.855 174.700 0.073 0.000 1.019 337 T CA -0.691 61.455 62.100 0.076 0.000 1.031 337 T CB 1.239 70.149 68.868 0.071 0.000 1.001 337 T HN 0.480 nan 8.240 nan 0.000 0.531 338 I N 1.338 121.945 120.570 0.062 0.000 2.335 338 I HA -0.179 3.986 4.170 -0.008 0.000 0.251 338 I C 2.354 178.516 176.117 0.074 0.000 1.129 338 I CA 1.455 62.785 61.300 0.050 0.000 1.402 338 I CB -0.840 37.181 38.000 0.034 0.000 1.069 338 I HN 0.865 nan 8.210 nan 0.000 0.424 339 N N 0.527 119.290 118.700 0.105 0.000 2.069 339 N HA -0.299 4.436 4.740 -0.008 0.000 0.191 339 N C 2.000 177.604 175.510 0.157 0.000 1.031 339 N CA 1.675 54.837 53.050 0.186 0.000 0.852 339 N CB -0.112 38.493 38.487 0.196 0.000 1.018 339 N HN 0.210 nan 8.380 nan 0.000 0.423 340 K N 1.218 121.673 120.400 0.091 0.000 2.148 340 K HA 0.052 4.367 4.320 -0.008 0.000 0.204 340 K C 2.202 178.785 176.600 -0.028 0.000 1.050 340 K CA 0.726 57.024 56.287 0.019 0.000 0.942 340 K CB -0.392 32.143 32.500 0.058 0.000 0.724 340 K HN 0.243 nan 8.250 nan 0.000 0.446 341 L N 0.066 121.290 121.223 0.002 0.000 2.046 341 L HA -0.157 4.178 4.340 -0.008 0.000 0.208 341 L C 2.260 179.112 176.870 -0.030 0.000 1.077 341 L CA 1.126 55.951 54.840 -0.025 0.000 0.747 341 L CB -0.466 41.566 42.059 -0.044 0.000 0.896 341 L HN 0.130 nan 8.230 nan 0.000 0.432 342 L N -0.443 120.786 121.223 0.009 0.000 2.046 342 L HA -0.240 4.095 4.340 -0.008 0.000 0.208 342 L C 2.365 179.186 176.870 -0.081 0.000 1.077 342 L CA 1.249 56.119 54.840 0.050 0.000 0.747 342 L CB -0.676 41.493 42.059 0.185 0.000 0.896 342 L HN 0.309 nan 8.230 nan 0.000 0.432 343 D N 0.582 120.777 120.400 -0.342 0.000 2.137 343 D HA -0.270 4.366 4.640 -0.008 0.000 0.189 343 D C 2.254 178.353 176.300 -0.334 0.000 0.998 343 D CA 2.010 55.560 54.000 -0.751 0.000 0.839 343 D CB -0.112 40.104 40.800 -0.975 0.000 0.962 343 D HN 0.180 nan 8.370 nan 0.000 0.446 344 M N 0.055 119.539 119.600 -0.194 0.000 2.108 344 M HA -0.159 4.316 4.480 -0.008 0.000 0.261 344 M C 2.455 178.735 176.300 -0.034 0.000 1.066 344 M CA 1.668 56.908 55.300 -0.099 0.000 1.107 344 M CB -0.422 32.144 32.600 -0.056 0.000 1.356 344 M HN 0.131 nan 8.290 nan 0.000 0.406 345 A N 0.735 123.551 122.820 -0.006 0.000 1.892 345 A HA -0.162 4.153 4.320 -0.008 0.000 0.218 345 A C 2.426 180.118 177.584 0.179 0.000 1.188 345 A CA 2.317 54.412 52.037 0.097 0.000 0.631 345 A CB -1.109 17.934 19.000 0.072 0.000 0.822 345 A HN 0.527 nan 8.150 nan 0.000 0.447 346 A N -0.776 122.079 122.820 0.059 0.000 1.908 346 A HA -0.258 4.057 4.320 -0.008 0.000 0.218 346 A C 2.122 179.709 177.584 0.005 0.000 1.181 346 A CA 1.792 53.844 52.037 0.025 0.000 0.627 346 A CB -0.668 18.323 19.000 -0.016 0.000 0.818 346 A HN 0.696 nan 8.150 nan 0.000 0.445 347 Q N -0.641 119.145 119.800 -0.024 0.000 2.096 347 Q HA -0.142 4.193 4.340 -0.008 0.000 0.204 347 Q C 2.071 178.066 176.000 -0.008 0.000 0.982 347 Q CA 1.591 57.380 55.803 -0.023 0.000 0.850 347 Q CB -0.363 28.347 28.738 -0.047 0.000 0.901 347 Q HN 0.767 nan 8.270 nan 0.000 0.422 348 I N 0.687 121.278 120.570 0.035 0.000 2.163 348 I HA -0.247 3.918 4.170 -0.008 0.000 0.240 348 I C 2.507 178.593 176.117 -0.051 0.000 1.081 348 I CA 0.893 62.224 61.300 0.051 0.000 1.353 348 I CB -0.491 37.626 38.000 0.195 0.000 1.054 348 I HN 0.135 nan 8.210 nan 0.000 0.407 349 A N 0.384 123.164 122.820 -0.068 0.000 1.917 349 A HA -0.315 4.000 4.320 -0.008 0.000 0.219 349 A C 2.321 179.795 177.584 -0.183 0.000 1.182 349 A CA 2.286 54.144 52.037 -0.298 0.000 0.633 349 A CB -0.768 18.066 19.000 -0.277 0.000 0.819 349 A HN 0.555 nan 8.150 nan 0.000 0.448 350 E N -0.631 119.510 120.200 -0.098 0.000 2.077 350 E HA -0.097 4.248 4.350 -0.008 0.000 0.193 350 E C 2.120 178.637 176.600 -0.138 0.000 0.989 350 E CA 1.033 57.391 56.400 -0.070 0.000 0.800 350 E CB -0.498 29.196 29.700 -0.010 0.000 0.746 350 E HN 0.497 nan 8.360 nan 0.000 0.452 351 G N 1.385 110.098 108.800 -0.145 0.000 2.491 351 G HA2 -0.282 3.673 3.960 -0.008 0.000 0.218 351 G HA3 -0.282 3.673 3.960 -0.008 0.000 0.218 351 G C 1.509 176.289 174.900 -0.200 0.000 1.180 351 G CA 1.261 46.260 45.100 -0.170 0.000 0.774 351 G HN 0.202 nan 8.290 nan 0.000 0.562 352 M N 1.210 120.585 119.600 -0.374 0.000 2.267 352 M HA 0.034 4.510 4.480 -0.008 0.000 0.263 352 M C 2.919 178.926 176.300 -0.487 0.000 1.063 352 M CA 1.000 55.877 55.300 -0.705 0.000 1.090 352 M CB -1.272 30.317 32.600 -1.685 0.000 1.392 352 M HN 0.345 nan 8.290 nan 0.000 0.422 353 A N -0.522 122.163 122.820 -0.225 0.000 1.930 353 A HA -0.174 4.141 4.320 -0.008 0.000 0.217 353 A C 2.092 179.671 177.584 -0.008 0.000 1.175 353 A CA 1.113 53.142 52.037 -0.013 0.000 0.627 353 A CB -0.955 18.060 19.000 0.026 0.000 0.815 353 A HN 0.418 nan 8.150 nan 0.000 0.443 354 F N 0.718 120.539 119.950 -0.215 0.000 2.134 354 F HA -0.129 4.394 4.527 -0.007 0.000 0.299 354 F C 1.921 177.661 175.800 -0.100 0.000 1.097 354 F CA 1.476 59.351 58.000 -0.208 0.000 1.264 354 F CB -0.239 38.468 39.000 -0.489 0.000 1.001 354 F HN 0.180 nan 8.300 nan 0.000 0.479 355 I N 0.339 120.799 120.570 -0.184 0.000 2.179 355 I HA -0.303 3.862 4.170 -0.008 0.000 0.242 355 I C 2.552 178.617 176.117 -0.086 0.000 1.088 355 I CA 1.912 63.118 61.300 -0.157 0.000 1.357 355 I CB -0.694 37.292 38.000 -0.023 0.000 1.051 355 I HN 0.276 nan 8.210 nan 0.000 0.409 356 E N 1.215 121.390 120.200 -0.041 0.000 2.038 356 E HA -0.321 4.024 4.350 -0.008 0.000 0.195 356 E C 2.170 178.762 176.600 -0.014 0.000 1.000 356 E CA 1.600 58.028 56.400 0.045 0.000 0.803 356 E CB -0.196 29.604 29.700 0.166 0.000 0.750 356 E HN 0.352 nan 8.360 nan 0.000 0.448 357 E N 0.366 120.524 120.200 -0.069 0.000 2.160 357 E HA -0.196 4.149 4.350 -0.008 0.000 0.195 357 E C 1.717 178.245 176.600 -0.120 0.000 0.991 357 E CA 0.849 57.203 56.400 -0.077 0.000 0.810 357 E CB 0.066 29.733 29.700 -0.056 0.000 0.742 357 E HN 0.126 nan 8.360 nan 0.000 0.466 358 R N 0.504 120.876 120.500 -0.214 0.000 2.310 358 R HA 0.123 4.458 4.340 -0.008 0.000 0.202 358 R C 0.335 176.635 176.300 0.000 0.000 0.933 358 R CA 0.171 56.188 56.100 -0.139 0.000 1.054 358 R CB -0.983 29.147 30.300 -0.283 0.000 0.985 358 R HN 0.329 nan 8.270 nan 0.000 0.489 359 N N -0.981 117.699 118.700 -0.032 0.000 2.815 359 N HA -0.221 4.514 4.740 -0.008 0.000 0.249 359 N C -1.156 174.251 175.510 -0.172 0.000 1.114 359 N CA 0.272 53.268 53.050 -0.090 0.000 0.717 359 N CB -0.840 37.559 38.487 -0.146 0.000 1.074 359 N HN 0.161 nan 8.380 nan 0.000 0.555 360 Y N 0.511 120.768 120.300 -0.071 0.000 2.534 360 Y HA 0.721 5.267 4.550 -0.008 0.000 0.329 360 Y C 0.852 176.757 175.900 0.008 0.000 1.154 360 Y CA -0.770 57.305 58.100 -0.041 0.000 1.192 360 Y CB 1.001 39.427 38.460 -0.057 0.000 1.275 360 Y HN 0.034 nan 8.280 nan 0.000 0.491 361 I N -2.544 118.141 120.570 0.192 0.000 2.892 361 I HA 0.510 4.675 4.170 -0.008 0.000 0.306 361 I C -0.244 175.976 176.117 0.172 0.000 1.078 361 I CA -0.755 60.650 61.300 0.175 0.000 1.032 361 I CB 2.497 40.582 38.000 0.141 0.000 1.229 361 I HN 0.728 nan 8.210 nan 0.000 0.435 362 H N 2.321 121.442 119.070 0.085 0.000 2.393 362 H HA 0.340 4.891 4.556 -0.008 0.000 0.307 362 H C 0.786 176.106 175.328 -0.012 0.000 1.038 362 H CA 1.047 57.118 56.048 0.039 0.000 1.351 362 H CB 0.435 30.196 29.762 -0.001 0.000 1.464 362 H HN 0.720 nan 8.280 nan 0.000 0.575 363 R N -1.098 119.527 120.500 0.209 0.000 3.884 363 R HA -0.178 4.157 4.340 -0.008 0.000 0.464 363 R C -0.519 175.893 176.300 0.188 0.000 0.963 363 R CA 1.218 57.364 56.100 0.077 0.000 1.408 363 R CB -1.681 28.371 30.300 -0.414 0.000 2.054 363 R HN 0.394 nan 8.270 nan 0.000 0.522 364 D N 0.416 121.037 120.400 0.369 0.000 2.837 364 D HA 0.158 4.793 4.640 -0.008 0.000 0.340 364 D C -0.995 175.417 176.300 0.186 0.000 1.451 364 D CA -0.369 53.786 54.000 0.258 0.000 0.798 364 D CB 0.330 41.211 40.800 0.135 0.000 1.169 364 D HN 0.021 nan 8.370 nan 0.000 0.449 365 L N 2.564 123.867 121.223 0.134 0.000 2.315 365 L HA 0.420 4.755 4.340 -0.008 0.000 0.283 365 L C -0.118 176.804 176.870 0.088 0.000 1.089 365 L CA 0.428 55.236 54.840 -0.053 0.000 0.833 365 L CB -0.099 41.967 42.059 0.012 0.000 1.170 365 L HN 0.200 nan 8.230 nan 0.000 0.442 366 R N 3.633 124.123 120.500 -0.017 0.000 2.739 366 R HA 0.573 4.908 4.340 -0.008 0.000 0.266 366 R C -0.128 176.152 176.300 -0.033 0.000 1.044 366 R CA -0.294 55.790 56.100 -0.027 0.000 0.885 366 R CB 0.359 30.352 30.300 -0.511 0.000 1.260 366 R HN 0.371 nan 8.270 nan 0.000 0.477 367 A N 1.494 124.347 122.820 0.055 0.000 1.978 367 A HA -0.111 4.204 4.320 -0.008 0.000 0.220 367 A C 2.153 179.726 177.584 -0.019 0.000 1.170 367 A CA 2.101 54.157 52.037 0.031 0.000 0.636 367 A CB -0.797 18.252 19.000 0.081 0.000 0.810 367 A HN 0.899 nan 8.150 nan 0.000 0.448 368 A N -0.121 122.660 122.820 -0.066 0.000 2.024 368 A HA -0.153 4.162 4.320 -0.008 0.000 0.220 368 A C 1.516 179.048 177.584 -0.087 0.000 1.164 368 A CA 1.658 53.646 52.037 -0.081 0.000 0.643 368 A CB -0.368 18.555 19.000 -0.130 0.000 0.806 368 A HN 0.514 nan 8.150 nan 0.000 0.451 369 N N -0.324 118.311 118.700 -0.108 0.000 2.238 369 N HA 0.201 4.936 4.740 -0.008 0.000 0.222 369 N C -0.638 174.787 175.510 -0.143 0.000 1.133 369 N CA 0.078 53.055 53.050 -0.121 0.000 0.854 369 N CB 0.579 38.997 38.487 -0.114 0.000 1.041 369 N HN 0.248 nan 8.380 nan 0.000 0.510 370 I N 1.725 122.233 120.570 -0.104 0.000 2.354 370 I HA 0.348 4.513 4.170 -0.008 0.000 0.292 370 I C 0.254 176.323 176.117 -0.081 0.000 0.989 370 I CA -0.574 60.671 61.300 -0.091 0.000 1.188 370 I CB 1.261 39.228 38.000 -0.056 0.000 1.342 370 I HN -0.212 nan 8.210 nan 0.000 0.457 371 L N 6.025 127.191 121.223 -0.096 0.000 2.334 371 L HA 0.678 5.013 4.340 -0.008 0.000 0.272 371 L C -0.409 176.377 176.870 -0.141 0.000 1.020 371 L CA -1.059 53.711 54.840 -0.117 0.000 0.812 371 L CB 2.127 44.104 42.059 -0.136 0.000 1.264 371 L HN 0.180 nan 8.230 nan 0.000 0.439 372 V N 0.466 120.264 119.914 -0.193 0.000 2.495 372 V HA 0.360 4.475 4.120 -0.008 0.000 0.298 372 V C 0.224 176.146 176.094 -0.287 0.000 1.031 372 V CA -0.626 61.510 62.300 -0.274 0.000 0.871 372 V CB 1.720 33.274 31.823 -0.449 0.000 0.988 372 V HN 0.940 nan 8.190 nan 0.000 0.432 373 S N 2.203 117.757 115.700 -0.242 0.000 2.645 373 S HA 0.158 4.623 4.470 -0.008 0.000 0.266 373 S C 1.092 175.576 174.600 -0.193 0.000 1.258 373 S CA 0.060 58.147 58.200 -0.188 0.000 0.990 373 S CB 0.972 64.100 63.200 -0.121 0.000 0.967 373 S HN 0.886 nan 8.310 nan 0.000 0.556 374 D N 0.350 120.681 120.400 -0.115 0.000 2.221 374 D HA -0.178 4.457 4.640 -0.008 0.000 0.204 374 D C 1.455 177.716 176.300 -0.066 0.000 0.982 374 D CA 1.777 55.735 54.000 -0.070 0.000 0.857 374 D CB -0.999 39.798 40.800 -0.005 0.000 0.934 374 D HN 0.711 nan 8.370 nan 0.000 0.475 375 T N -1.771 112.742 114.554 -0.069 0.000 3.144 375 T HA 0.287 4.632 4.350 -0.008 0.000 0.249 375 T C 1.330 175.984 174.700 -0.076 0.000 1.089 375 T CA -0.298 61.773 62.100 -0.049 0.000 0.989 375 T CB -0.632 68.219 68.868 -0.029 0.000 0.992 375 T HN 0.318 nan 8.240 nan 0.000 0.540 376 L N 0.957 122.090 121.223 -0.149 0.000 3.730 376 L HA -0.168 4.167 4.340 -0.008 0.000 0.410 376 L C 0.331 177.115 176.870 -0.142 0.000 1.234 376 L CA 0.223 54.945 54.840 -0.196 0.000 0.911 376 L CB -3.098 38.892 42.059 -0.116 0.000 1.942 376 L HN 0.638 nan 8.230 nan 0.000 0.860 377 S N -1.834 113.788 115.700 -0.131 0.000 2.617 377 S HA 0.747 5.212 4.470 -0.008 0.000 0.283 377 S C 0.004 174.534 174.600 -0.117 0.000 1.189 377 S CA -0.745 57.394 58.200 -0.103 0.000 1.036 377 S CB 2.387 65.545 63.200 -0.070 0.000 1.014 377 S HN 0.274 nan 8.310 nan 0.000 0.522 378 C N 1.874 121.121 119.300 -0.088 0.000 2.411 378 C HA 0.737 5.192 4.460 -0.008 0.000 0.330 378 C C 0.013 174.971 174.990 -0.052 0.000 1.224 378 C CA -0.776 58.194 59.018 -0.079 0.000 1.770 378 C CB 0.713 28.417 27.740 -0.061 0.000 2.297 378 C HN 0.904 nan 8.230 nan 0.000 0.507 379 K N 2.586 122.954 120.400 -0.054 0.000 2.464 379 K HA 0.550 4.865 4.320 -0.008 0.000 0.253 379 K C -1.034 175.544 176.600 -0.038 0.000 0.933 379 K CA -0.607 55.666 56.287 -0.023 0.000 0.801 379 K CB 1.699 34.195 32.500 -0.007 0.000 1.271 379 K HN 0.423 nan 8.250 nan 0.000 0.430 380 I N 2.142 122.702 120.570 -0.016 0.000 2.588 380 I HA 0.218 4.383 4.170 -0.008 0.000 0.283 380 I C 0.664 176.706 176.117 -0.125 0.000 1.119 380 I CA 0.286 61.525 61.300 -0.101 0.000 1.419 380 I CB 0.198 38.153 38.000 -0.076 0.000 1.394 380 I HN 0.817 nan 8.210 nan 0.000 0.562 381 A N 4.386 127.016 122.820 -0.317 0.000 2.686 381 A HA 0.493 4.808 4.320 -0.008 0.000 0.263 381 A C -0.304 176.923 177.584 -0.596 0.000 1.264 381 A CA -0.446 51.385 52.037 -0.343 0.000 0.799 381 A CB 0.305 19.226 19.000 -0.133 0.000 1.363 381 A HN 0.680 nan 8.150 nan 0.000 0.507 382 D N -1.043 119.167 120.400 -0.317 0.000 3.284 382 D HA -0.160 4.475 4.640 -0.008 0.000 0.205 382 D C -0.714 175.319 176.300 -0.446 0.000 1.175 382 D CA 0.718 54.570 54.000 -0.246 0.000 0.970 382 D CB -0.763 39.961 40.800 -0.127 0.000 0.803 382 D HN 0.390 nan 8.370 nan 0.000 0.386 383 F N 0.480 120.329 119.950 -0.169 0.000 2.660 383 F HA 0.294 4.816 4.527 -0.009 0.000 0.297 383 F C 2.195 177.834 175.800 -0.268 0.000 1.132 383 F CA 0.097 57.922 58.000 -0.291 0.000 1.372 383 F CB 0.578 39.451 39.000 -0.211 0.000 1.003 383 F HN 0.354 nan 8.300 nan 0.000 0.524 384 G N 0.079 108.801 108.800 -0.130 0.000 2.422 384 G HA2 -0.128 3.827 3.960 -0.008 0.000 0.218 384 G HA3 -0.128 3.827 3.960 -0.008 0.000 0.218 384 G C 1.475 176.304 174.900 -0.117 0.000 1.140 384 G CA 0.531 45.562 45.100 -0.114 0.000 0.775 384 G HN 0.390 nan 8.290 nan 0.000 0.545 385 L N 0.569 121.697 121.223 -0.157 0.000 2.585 385 L HA 0.374 4.709 4.340 -0.008 0.000 0.226 385 L C 1.678 178.445 176.870 -0.171 0.000 1.113 385 L CA -0.389 54.363 54.840 -0.147 0.000 0.876 385 L CB 0.034 42.020 42.059 -0.122 0.000 1.072 385 L HN 0.171 nan 8.230 nan 0.000 0.468 386 A N 1.322 124.033 122.820 -0.182 0.000 2.531 386 A HA 0.372 4.687 4.320 -0.008 0.000 0.236 386 A C 0.036 177.632 177.584 0.020 0.000 1.062 386 A CA 0.378 52.364 52.037 -0.085 0.000 0.760 386 A CB 0.117 19.110 19.000 -0.012 0.000 0.995 386 A HN 0.214 nan 8.150 nan 0.000 0.501 387 R N 1.071 121.623 120.500 0.086 0.000 2.651 387 R HA 0.334 4.669 4.340 -0.008 0.000 0.278 387 R C -1.464 174.842 176.300 0.011 0.000 1.010 387 R CA -0.964 55.168 56.100 0.053 0.000 0.896 387 R CB 1.388 31.665 30.300 -0.038 0.000 1.211 387 R HN 0.683 nan 8.270 nan 0.000 0.456 388 L N 3.142 124.228 121.223 -0.227 0.000 2.418 388 L HA 0.264 4.599 4.340 -0.008 0.000 0.274 388 L C -0.315 176.340 176.870 -0.357 0.000 1.135 388 L CA -0.124 54.266 54.840 -0.750 0.000 0.870 388 L CB 0.159 41.810 42.059 -0.681 0.000 1.154 388 L HN 0.453 nan 8.230 nan 0.000 0.462 389 I N 5.241 125.622 120.570 -0.316 0.000 2.441 389 I HA 0.221 4.386 4.170 -0.008 0.000 0.287 389 I C -0.126 175.912 176.117 -0.132 0.000 1.049 389 I CA 0.090 61.297 61.300 -0.154 0.000 1.381 389 I CB 0.716 38.663 38.000 -0.087 0.000 1.409 389 I HN 0.584 nan 8.210 nan 0.000 0.523 390 E N 7.035 127.184 120.200 -0.085 0.000 2.113 390 E HA 0.245 4.591 4.350 -0.008 0.000 0.273 390 E C -0.430 176.147 176.600 -0.038 0.000 0.924 390 E CA -0.324 56.038 56.400 -0.063 0.000 0.764 390 E CB 0.843 30.512 29.700 -0.052 0.000 1.104 390 E HN 0.531 nan 8.360 nan 0.000 0.406 391 D N 2.679 123.058 120.400 -0.035 0.000 3.068 391 D HA -0.197 4.438 4.640 -0.008 0.000 0.218 391 D C 0.113 176.406 176.300 -0.011 0.000 1.145 391 D CA 0.747 54.734 54.000 -0.021 0.000 0.896 391 D CB -0.790 40.001 40.800 -0.015 0.000 1.105 391 D HN 0.667 nan 8.370 nan 0.000 0.423 392 N N -1.016 117.676 118.700 -0.013 0.000 2.921 392 N HA -0.215 4.520 4.740 -0.008 0.000 0.205 392 N C 0.431 175.955 175.510 0.024 0.000 0.945 392 N CA 2.110 55.162 53.050 0.004 0.000 1.048 392 N CB -0.522 37.968 38.487 0.006 0.000 0.981 392 N HN 0.652 nan 8.380 nan 0.000 0.590 396 A N 2.836 125.811 122.820 0.258 0.000 2.280 396 A HA 0.800 5.115 4.320 -0.008 0.000 0.268 396 A C 0.407 178.112 177.584 0.202 0.000 1.111 396 A CA -0.490 51.707 52.037 0.266 0.000 0.814 396 A CB 0.305 19.608 19.000 0.506 0.000 1.093 396 A HN 0.763 nan 8.150 nan 0.000 0.498 397 R N 0.006 120.604 120.500 0.163 0.000 2.543 397 R HA 0.215 4.550 4.340 -0.008 0.000 0.277 397 R C 0.965 177.337 176.300 0.120 0.000 1.074 397 R CA 0.281 56.447 56.100 0.111 0.000 1.076 397 R CB 0.167 30.509 30.300 0.069 0.000 0.993 397 R HN 0.888 nan 8.270 nan 0.000 0.459 398 E N 1.340 121.595 120.200 0.091 0.000 2.164 398 E HA -0.304 4.041 4.350 -0.008 0.000 0.206 398 E C 1.849 178.487 176.600 0.063 0.000 1.032 398 E CA 1.931 58.378 56.400 0.079 0.000 0.832 398 E CB -0.148 29.586 29.700 0.056 0.000 0.742 398 E HN 0.890 nan 8.360 nan 0.000 0.460 399 G N 0.891 109.717 108.800 0.042 0.000 2.408 399 G HA2 -0.106 3.849 3.960 -0.008 0.000 0.217 399 G HA3 -0.106 3.849 3.960 -0.008 0.000 0.217 399 G C 0.601 175.490 174.900 -0.017 0.000 1.150 399 G CA 0.396 45.504 45.100 0.013 0.000 0.776 399 G HN 0.420 nan 8.290 nan 0.000 0.542 400 A N 0.485 123.296 122.820 -0.015 0.000 2.567 400 A HA 0.411 4.726 4.320 -0.008 0.000 0.240 400 A C 0.381 177.757 177.584 -0.348 0.000 1.053 400 A CA 0.461 52.397 52.037 -0.169 0.000 0.755 400 A CB 0.234 19.208 19.000 -0.043 0.000 0.978 400 A HN 0.225 nan 8.150 nan 0.000 0.507 401 K N 1.271 121.323 120.400 -0.580 0.000 2.259 401 K HA 0.721 5.036 4.320 -0.008 0.000 0.249 401 K C -1.370 174.744 176.600 -0.811 0.000 0.942 401 K CA -0.173 55.835 56.287 -0.466 0.000 0.816 401 K CB 1.716 34.108 32.500 -0.181 0.000 1.155 401 K HN 0.554 nan 8.250 nan 0.000 0.428 402 F N 0.439 120.454 119.950 0.109 0.000 2.599 402 F HA 0.334 4.854 4.527 -0.011 0.000 0.311 402 F C -2.110 173.776 175.800 0.143 0.000 1.076 402 F CA -2.460 55.627 58.000 0.145 0.000 0.937 402 F CB 1.069 40.212 39.000 0.238 0.000 1.282 402 F HN 0.244 nan 8.300 nan 0.000 0.460 403 P HA 0.125 nan 4.420 nan 0.000 0.261 403 P C 0.979 178.505 177.300 0.377 0.000 1.203 403 P CA 0.141 63.447 63.100 0.344 0.000 0.767 403 P CB 0.351 32.269 31.700 0.363 0.000 0.785 404 I N 3.112 123.837 120.570 0.259 0.000 2.286 404 I HA -0.215 3.950 4.170 -0.008 0.000 0.248 404 I C 1.723 177.918 176.117 0.131 0.000 1.115 404 I CA 1.692 63.078 61.300 0.143 0.000 1.392 404 I CB -0.644 37.382 38.000 0.043 0.000 1.065 404 I HN 0.453 nan 8.210 nan 0.000 0.418 405 K N -0.695 119.810 120.400 0.175 0.000 2.288 405 K HA -0.143 4.172 4.320 -0.008 0.000 0.201 405 K C 1.919 178.552 176.600 0.055 0.000 1.048 405 K CA 0.979 57.276 56.287 0.016 0.000 0.956 405 K CB 0.012 32.395 32.500 -0.196 0.000 0.746 405 K HN 0.412 nan 8.250 nan 0.000 0.461 406 W N 1.227 122.685 121.300 0.263 0.000 2.996 406 W HA 0.097 4.752 4.660 -0.010 0.000 0.270 406 W C 0.200 176.929 176.519 0.349 0.000 1.280 406 W CA 0.162 57.694 57.345 0.311 0.000 1.549 406 W CB 0.395 30.002 29.460 0.244 0.000 1.079 406 W HN -0.166 nan 8.180 nan 0.000 0.629 407 T N 1.110 115.896 114.554 0.386 0.000 2.867 407 T HA 0.538 4.883 4.350 -0.008 0.000 0.282 407 T C 0.187 174.721 174.700 -0.277 0.000 1.000 407 T CA -0.433 61.757 62.100 0.150 0.000 1.042 407 T CB 2.168 71.128 68.868 0.154 0.000 0.973 407 T HN -0.069 nan 8.240 nan 0.000 0.465 408 A N 4.344 126.860 122.820 -0.506 0.000 2.462 408 A HA 0.414 4.729 4.320 -0.008 0.000 0.243 408 A C -1.229 175.816 177.584 -0.898 0.000 1.076 408 A CA -1.216 50.147 52.037 -1.123 0.000 0.773 408 A CB -0.155 18.510 19.000 -0.557 0.000 1.010 408 A HN 0.532 nan 8.150 nan 0.000 0.493 409 P HA -0.238 nan 4.420 nan 0.000 0.217 409 P C 1.339 178.288 177.300 -0.586 0.000 1.151 409 P CA 1.784 64.487 63.100 -0.660 0.000 0.849 409 P CB 0.128 31.486 31.700 -0.570 0.000 0.787 410 E N -0.134 119.745 120.200 -0.534 0.000 2.208 410 E HA -0.099 4.246 4.350 -0.008 0.000 0.193 410 E C 1.758 178.053 176.600 -0.508 0.000 0.988 410 E CA 1.498 57.612 56.400 -0.476 0.000 0.828 410 E CB -1.016 28.572 29.700 -0.187 0.000 0.763 410 E HN 0.176 nan 8.360 nan 0.000 0.478 411 A N 1.426 123.871 122.820 -0.625 0.000 1.935 411 A HA 0.102 4.417 4.320 -0.008 0.000 0.214 411 A C 2.352 179.603 177.584 -0.555 0.000 1.178 411 A CA 0.672 52.173 52.037 -0.893 0.000 0.640 411 A CB -0.443 17.596 19.000 -1.602 0.000 0.825 411 A HN 0.196 nan 8.150 nan 0.000 0.447 412 I N 0.299 120.624 120.570 -0.408 0.000 2.252 412 I HA -0.225 3.940 4.170 -0.008 0.000 0.245 412 I C 1.988 177.978 176.117 -0.211 0.000 1.102 412 I CA 1.126 62.312 61.300 -0.191 0.000 1.385 412 I CB -0.324 37.565 38.000 -0.184 0.000 1.064 412 I HN 0.264 nan 8.210 nan 0.000 0.414 413 N N -0.217 118.230 118.700 -0.422 0.000 2.250 413 N HA -0.106 4.629 4.740 -0.008 0.000 0.181 413 N C 1.236 176.538 175.510 -0.346 0.000 1.017 413 N CA 1.376 54.110 53.050 -0.526 0.000 0.866 413 N CB 0.014 37.912 38.487 -0.982 0.000 0.985 413 N HN 0.376 nan 8.380 nan 0.000 0.429 414 Y N -1.602 118.643 120.300 -0.092 0.000 2.432 414 Y HA 0.399 4.946 4.550 -0.005 0.000 0.252 414 Y C 1.640 177.520 175.900 -0.033 0.000 1.097 414 Y CA -0.267 57.797 58.100 -0.060 0.000 1.250 414 Y CB -0.008 38.407 38.460 -0.075 0.000 1.245 414 Y HN 0.037 nan 8.280 nan 0.000 0.522 415 G N 1.082 109.904 108.800 0.037 0.000 2.162 415 G HA2 -0.291 3.665 3.960 -0.008 0.000 0.260 415 G HA3 -0.291 3.665 3.960 -0.008 0.000 0.260 415 G C 0.279 175.225 174.900 0.077 0.000 0.976 415 G CA 0.482 45.644 45.100 0.103 0.000 0.655 415 G HN 0.468 nan 8.290 nan 0.000 0.533 416 T N -0.829 113.700 114.554 -0.041 0.000 2.743 416 T HA 0.679 5.024 4.350 -0.008 0.000 0.293 416 T C -0.262 174.316 174.700 -0.203 0.000 0.945 416 T CA -0.632 61.467 62.100 -0.003 0.000 1.030 416 T CB 1.220 70.117 68.868 0.049 0.000 0.912 416 T HN 0.256 nan 8.240 nan 0.000 0.483 417 F N 2.312 122.232 119.950 -0.049 0.000 2.469 417 F HA 0.672 5.195 4.527 -0.007 0.000 0.332 417 F C 1.076 176.872 175.800 -0.007 0.000 1.103 417 F CA -0.543 57.424 58.000 -0.054 0.000 0.979 417 F CB 2.434 41.380 39.000 -0.090 0.000 1.137 417 F HN 0.918 nan 8.300 nan 0.000 0.463 418 T N -0.540 114.131 114.554 0.194 0.000 2.838 418 T HA 0.346 4.691 4.350 -0.008 0.000 0.292 418 T C 0.519 175.331 174.700 0.187 0.000 1.113 418 T CA -0.630 61.559 62.100 0.148 0.000 1.008 418 T CB 1.129 70.049 68.868 0.087 0.000 1.259 418 T HN 0.420 nan 8.240 nan 0.000 0.520 419 I N 0.894 121.566 120.570 0.169 0.000 2.502 419 I HA -0.068 4.098 4.170 -0.008 0.000 0.258 419 I C 1.906 178.158 176.117 0.225 0.000 1.172 419 I CA 1.544 62.984 61.300 0.234 0.000 1.430 419 I CB -0.415 37.711 38.000 0.210 0.000 1.086 419 I HN 0.535 nan 8.210 nan 0.000 0.440 420 K N -0.170 120.313 120.400 0.138 0.000 2.296 420 K HA 0.096 4.412 4.320 -0.008 0.000 0.200 420 K C 2.149 178.854 176.600 0.174 0.000 1.048 420 K CA 0.951 57.299 56.287 0.102 0.000 0.966 420 K CB -0.422 32.117 32.500 0.066 0.000 0.754 420 K HN 0.310 nan 8.250 nan 0.000 0.466 421 S N 1.819 117.627 115.700 0.179 0.000 2.368 421 S HA -0.120 4.346 4.470 -0.008 0.000 0.224 421 S C 1.350 176.157 174.600 0.345 0.000 1.029 421 S CA 1.308 59.622 58.200 0.189 0.000 0.988 421 S CB -0.153 63.116 63.200 0.115 0.000 0.838 421 S HN 0.269 nan 8.310 nan 0.000 0.462 422 D N 1.185 121.818 120.400 0.389 0.000 2.144 422 D HA -0.040 4.596 4.640 -0.008 0.000 0.199 422 D C 2.017 178.677 176.300 0.601 0.000 0.984 422 D CA 0.615 54.917 54.000 0.504 0.000 0.834 422 D CB -0.471 40.652 40.800 0.539 0.000 0.955 422 D HN 0.172 nan 8.370 nan 0.000 0.465 423 V N 0.853 120.970 119.914 0.338 0.000 2.343 423 V HA -0.208 3.907 4.120 -0.008 0.000 0.247 423 V C 2.163 178.422 176.094 0.275 0.000 1.051 423 V CA 1.285 63.582 62.300 -0.004 0.000 1.036 423 V CB -0.436 31.183 31.823 -0.339 0.000 0.654 423 V HN 0.401 nan 8.190 nan 0.000 0.451 424 W N 1.178 122.598 121.300 0.200 0.000 2.355 424 W HA -0.203 4.455 4.660 -0.003 0.000 0.309 424 W C 2.548 179.313 176.519 0.409 0.000 1.206 424 W CA 2.126 59.661 57.345 0.317 0.000 1.284 424 W CB -0.587 29.025 29.460 0.254 0.000 1.145 424 W HN 0.350 nan 8.180 nan 0.000 0.502 425 S N 0.815 116.941 115.700 0.710 0.000 2.383 425 S HA -0.254 4.212 4.470 -0.008 0.000 0.229 425 S C 1.574 176.477 174.600 0.506 0.000 1.030 425 S CA 1.680 60.255 58.200 0.624 0.000 1.002 425 S CB -1.135 62.393 63.200 0.546 0.000 0.829 425 S HN 0.316 nan 8.310 nan 0.000 0.467 426 F N 2.652 122.809 119.950 0.344 0.000 2.095 426 F HA -0.053 4.469 4.527 -0.009 0.000 0.298 426 F C 2.347 178.219 175.800 0.120 0.000 1.104 426 F CA 1.263 59.415 58.000 0.255 0.000 1.232 426 F CB -1.060 38.159 39.000 0.366 0.000 0.987 426 F HN 0.221 nan 8.300 nan 0.000 0.475 427 G N 1.118 109.917 108.800 -0.001 0.000 2.476 427 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.218 427 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.218 427 G C 1.659 176.581 174.900 0.036 0.000 1.164 427 G CA 1.211 46.106 45.100 -0.342 0.000 0.768 427 G HN 0.362 nan 8.290 nan 0.000 0.560 428 I N 0.725 121.506 120.570 0.350 0.000 2.226 428 I HA -0.084 4.081 4.170 -0.008 0.000 0.245 428 I C 2.705 178.873 176.117 0.085 0.000 1.100 428 I CA 0.718 62.135 61.300 0.195 0.000 1.374 428 I CB -1.236 36.787 38.000 0.038 0.000 1.057 428 I HN 0.184 nan 8.210 nan 0.000 0.413 429 L N 0.534 121.824 121.223 0.112 0.000 2.042 429 L HA -0.221 4.114 4.340 -0.008 0.000 0.210 429 L C 2.623 179.418 176.870 -0.126 0.000 1.076 429 L CA 1.305 56.177 54.840 0.053 0.000 0.749 429 L CB -0.153 41.918 42.059 0.020 0.000 0.893 429 L HN 0.152 nan 8.230 nan 0.000 0.432 430 L N -0.487 120.547 121.223 -0.314 0.000 2.081 430 L HA -0.262 4.073 4.340 -0.008 0.000 0.212 430 L C 2.736 179.534 176.870 -0.119 0.000 1.080 430 L CA 1.978 56.648 54.840 -0.284 0.000 0.754 430 L CB -1.236 40.605 42.059 -0.363 0.000 0.893 430 L HN 0.519 nan 8.230 nan 0.000 0.433 431 T N -3.055 111.467 114.554 -0.053 0.000 2.788 431 T HA -0.206 4.139 4.350 -0.008 0.000 0.268 431 T C 1.584 176.272 174.700 -0.020 0.000 1.044 431 T CA 1.419 63.509 62.100 -0.016 0.000 1.139 431 T CB -0.292 68.572 68.868 -0.008 0.000 0.867 431 T HN 0.418 nan 8.240 nan 0.000 0.454 432 E N 0.753 120.957 120.200 0.007 0.000 2.106 432 E HA 0.029 4.374 4.350 -0.008 0.000 0.192 432 E C 2.219 178.812 176.600 -0.012 0.000 0.984 432 E CA 1.072 57.500 56.400 0.047 0.000 0.806 432 E CB -0.292 29.495 29.700 0.144 0.000 0.750 432 E HN 0.557 nan 8.360 nan 0.000 0.458 433 I N 0.483 121.021 120.570 -0.053 0.000 2.113 433 I HA -0.243 3.922 4.170 -0.008 0.000 0.238 433 I C 2.493 178.497 176.117 -0.188 0.000 1.070 433 I CA 0.870 62.104 61.300 -0.111 0.000 1.332 433 I CB -0.228 37.710 38.000 -0.102 0.000 1.044 433 I HN 0.023 nan 8.210 nan 0.000 0.402 434 V N 0.866 120.706 119.914 -0.122 0.000 2.626 434 V HA -0.186 3.930 4.120 -0.008 0.000 0.252 434 V C 2.252 178.309 176.094 -0.062 0.000 1.067 434 V CA 2.275 64.511 62.300 -0.107 0.000 1.081 434 V CB -0.542 31.253 31.823 -0.047 0.000 0.686 434 V HN 0.666 nan 8.190 nan 0.000 0.468 435 T N -3.669 110.868 114.554 -0.028 0.000 3.188 435 T HA 0.068 4.414 4.350 -0.008 0.000 0.250 435 T C 0.670 175.453 174.700 0.139 0.000 1.077 435 T CA 0.117 62.250 62.100 0.055 0.000 0.967 435 T CB -0.510 68.378 68.868 0.033 0.000 1.006 435 T HN 0.669 nan 8.240 nan 0.000 0.552 436 H N 0.924 119.994 119.070 0.001 0.000 2.713 436 H HA -0.186 4.365 4.556 -0.008 0.000 0.311 436 H C 1.397 176.732 175.328 0.012 0.000 1.175 436 H CA 0.853 56.899 56.048 -0.003 0.000 1.143 436 H CB -1.821 27.924 29.762 -0.028 0.000 1.434 436 H HN 0.913 nan 8.280 nan 0.000 0.418 437 G N 0.161 109.013 108.800 0.086 0.000 2.132 437 G HA2 -0.320 3.635 3.960 -0.008 0.000 0.228 437 G HA3 -0.320 3.635 3.960 -0.008 0.000 0.228 437 G C 0.275 175.242 174.900 0.111 0.000 1.000 437 G CA 0.384 45.544 45.100 0.100 0.000 0.693 437 G HN 0.725 nan 8.290 nan 0.000 0.515 438 R N 0.008 120.564 120.500 0.093 0.000 2.641 438 R HA 0.522 4.857 4.340 -0.008 0.000 0.269 438 R C 0.834 177.191 176.300 0.096 0.000 1.074 438 R CA -0.654 55.495 56.100 0.081 0.000 1.133 438 R CB 0.210 30.540 30.300 0.050 0.000 1.029 438 R HN 0.245 nan 8.270 nan 0.000 0.488 439 I N 5.444 126.074 120.570 0.099 0.000 2.683 439 I HA 0.055 4.220 4.170 -0.008 0.000 0.286 439 I C -1.762 174.347 176.117 -0.014 0.000 1.175 439 I CA -1.634 59.728 61.300 0.103 0.000 1.429 439 I CB 0.658 38.736 38.000 0.130 0.000 1.371 439 I HN 0.525 nan 8.210 nan 0.000 0.569 440 P HA 0.004 nan 4.420 nan 0.000 0.269 440 P C -1.044 176.205 177.300 -0.085 0.000 1.215 440 P CA -0.010 62.922 63.100 -0.280 0.000 0.780 440 P CB 0.128 31.495 31.700 -0.554 0.000 0.898 441 Y N -1.779 118.427 120.300 -0.157 0.000 3.018 441 Y HA -0.158 4.388 4.550 -0.007 0.000 0.181 441 Y C -1.807 174.050 175.900 -0.071 0.000 1.542 441 Y CA -0.528 57.502 58.100 -0.117 0.000 0.975 441 Y CB -2.661 35.718 38.460 -0.135 0.000 1.379 441 Y HN 0.396 nan 8.280 nan 0.000 0.423 442 P HA 0.133 nan 4.420 nan 0.000 0.260 442 P C 1.078 178.402 177.300 0.039 0.000 1.172 442 P CA 2.200 65.317 63.100 0.028 0.000 0.760 442 P CB 0.569 32.270 31.700 0.001 0.000 0.773 443 G N 2.232 111.054 108.800 0.037 0.000 2.148 443 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.254 443 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.254 443 G C -0.034 174.885 174.900 0.032 0.000 0.981 443 G CA -0.190 44.928 45.100 0.030 0.000 0.670 443 G HN 0.471 nan 8.290 nan 0.000 0.528 444 M N 1.410 121.035 119.600 0.041 0.000 2.393 444 M HA 0.460 4.935 4.480 -0.008 0.000 0.316 444 M C 0.792 177.094 176.300 0.003 0.000 1.087 444 M CA -0.373 54.940 55.300 0.023 0.000 0.937 444 M CB 2.072 34.692 32.600 0.033 0.000 1.668 444 M HN 0.337 nan 8.290 nan 0.000 0.438 445 T N -1.508 113.038 114.554 -0.013 0.000 2.816 445 T HA 0.258 4.603 4.350 -0.008 0.000 0.282 445 T C 0.942 175.608 174.700 -0.058 0.000 0.993 445 T CA -0.688 61.401 62.100 -0.019 0.000 0.994 445 T CB 0.683 69.543 68.868 -0.013 0.000 1.025 445 T HN 0.587 nan 8.240 nan 0.000 0.529 446 N N 1.878 120.550 118.700 -0.046 0.000 2.036 446 N HA -0.055 4.680 4.740 -0.008 0.000 0.195 446 N C -0.924 174.529 175.510 -0.094 0.000 1.037 446 N CA 1.377 54.383 53.050 -0.074 0.000 0.855 446 N CB -1.830 36.640 38.487 -0.029 0.000 1.033 446 N HN 0.562 nan 8.380 nan 0.000 0.423 447 P HA -0.086 nan 4.420 nan 0.000 0.216 447 P C 1.096 178.349 177.300 -0.079 0.000 1.150 447 P CA 1.253 64.314 63.100 -0.065 0.000 0.837 447 P CB 0.001 31.675 31.700 -0.042 0.000 0.786 448 E N -0.711 119.444 120.200 -0.075 0.000 2.072 448 E HA -0.104 4.241 4.350 -0.008 0.000 0.191 448 E C 1.979 178.508 176.600 -0.118 0.000 0.985 448 E CA 0.912 57.270 56.400 -0.070 0.000 0.801 448 E CB -0.595 29.081 29.700 -0.040 0.000 0.750 448 E HN 0.032 nan 8.360 nan 0.000 0.452 449 V N 1.618 121.404 119.914 -0.214 0.000 2.287 449 V HA -0.292 3.823 4.120 -0.008 0.000 0.248 449 V C 2.265 178.187 176.094 -0.287 0.000 1.053 449 V CA 1.718 63.770 62.300 -0.414 0.000 1.027 449 V CB -0.435 30.954 31.823 -0.723 0.000 0.646 449 V HN 0.259 nan 8.190 nan 0.000 0.447 450 I N -0.086 120.357 120.570 -0.212 0.000 2.163 450 I HA -0.331 3.834 4.170 -0.008 0.000 0.243 450 I C 2.729 178.774 176.117 -0.119 0.000 1.085 450 I CA 2.147 63.353 61.300 -0.157 0.000 1.347 450 I CB -0.542 37.379 38.000 -0.131 0.000 1.044 450 I HN 0.445 nan 8.210 nan 0.000 0.408 451 Q N 1.336 121.075 119.800 -0.102 0.000 2.061 451 Q HA -0.282 4.053 4.340 -0.008 0.000 0.204 451 Q C 1.908 177.849 176.000 -0.098 0.000 0.984 451 Q CA 2.274 58.025 55.803 -0.087 0.000 0.846 451 Q CB -0.181 28.517 28.738 -0.067 0.000 0.902 451 Q HN 0.446 nan 8.270 nan 0.000 0.421 452 N N 0.485 119.143 118.700 -0.071 0.000 2.084 452 N HA -0.098 4.638 4.740 -0.008 0.000 0.190 452 N C 1.866 177.356 175.510 -0.032 0.000 1.030 452 N CA 1.331 54.365 53.050 -0.026 0.000 0.849 452 N CB -0.277 38.276 38.487 0.109 0.000 1.012 452 N HN 0.242 nan 8.380 nan 0.000 0.423 453 L N 0.838 122.049 121.223 -0.021 0.000 2.042 453 L HA -0.161 4.174 4.340 -0.008 0.000 0.210 453 L C 1.979 178.848 176.870 -0.003 0.000 1.076 453 L CA 1.281 56.138 54.840 0.028 0.000 0.749 453 L CB -0.397 41.678 42.059 0.027 0.000 0.893 453 L HN 0.269 nan 8.230 nan 0.000 0.432 454 E N -0.172 119.994 120.200 -0.057 0.000 2.204 454 E HA -0.202 4.143 4.350 -0.008 0.000 0.195 454 E C 2.211 178.759 176.600 -0.087 0.000 0.990 454 E CA 0.750 57.111 56.400 -0.065 0.000 0.821 454 E CB -0.006 29.648 29.700 -0.077 0.000 0.750 454 E HN 0.416 nan 8.360 nan 0.000 0.477 455 R N -0.707 119.698 120.500 -0.159 0.000 2.280 455 R HA -0.021 4.315 4.340 -0.008 0.000 0.207 455 R C 1.375 177.562 176.300 -0.190 0.000 1.043 455 R CA 0.651 56.596 56.100 -0.257 0.000 1.006 455 R CB 0.203 30.159 30.300 -0.572 0.000 0.885 455 R HN 0.291 nan 8.270 nan 0.000 0.467 456 G N -0.602 108.158 108.800 -0.066 0.000 2.176 456 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.232 456 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.232 456 G C -0.160 174.860 174.900 0.200 0.000 0.986 456 G CA -0.329 44.807 45.100 0.060 0.000 0.643 456 G HN 0.135 nan 8.290 nan 0.000 0.522 457 Y N 1.011 121.348 120.300 0.061 0.000 2.357 457 Y HA 0.712 5.259 4.550 -0.006 0.000 0.340 457 Y C 1.331 177.281 175.900 0.082 0.000 1.260 457 Y CA -0.852 57.291 58.100 0.072 0.000 1.425 457 Y CB 0.450 38.946 38.460 0.059 0.000 1.326 457 Y HN 0.115 nan 8.280 nan 0.000 0.580 458 R N 0.723 121.375 120.500 0.253 0.000 3.029 458 R HA 0.382 4.717 4.340 -0.008 0.000 0.239 458 R C -0.351 175.998 176.300 0.083 0.000 1.351 458 R CA -1.514 54.655 56.100 0.116 0.000 1.052 458 R CB 1.009 31.405 30.300 0.160 0.000 1.354 458 R HN 0.761 nan 8.270 nan 0.000 0.499 459 M N 1.502 120.992 119.600 -0.183 0.000 2.248 459 M HA 0.022 4.497 4.480 -0.008 0.000 0.345 459 M C -0.259 176.078 176.300 0.061 0.000 1.243 459 M CA 0.007 55.174 55.300 -0.222 0.000 1.090 459 M CB 0.605 32.735 32.600 -0.784 0.000 1.683 459 M HN 0.157 nan 8.290 nan 0.000 0.450 460 V N 6.407 126.326 119.914 0.007 0.000 2.814 460 V HA -0.089 4.026 4.120 -0.008 0.000 0.307 460 V C 0.615 176.652 176.094 -0.095 0.000 1.089 460 V CA 0.404 62.683 62.300 -0.034 0.000 1.212 460 V CB -0.044 31.741 31.823 -0.065 0.000 0.912 460 V HN 0.823 nan 8.190 nan 0.000 0.497 461 R N 4.787 125.070 120.500 -0.360 0.000 2.488 461 R HA 0.084 4.419 4.340 -0.008 0.000 0.317 461 R C -2.232 173.909 176.300 -0.264 0.000 0.941 461 R CA -1.028 54.693 56.100 -0.632 0.000 1.076 461 R CB -0.419 29.413 30.300 -0.780 0.000 0.917 461 R HN 0.520 nan 8.270 nan 0.000 0.407 462 P HA -0.075 nan 4.420 nan 0.000 0.267 462 P C -0.681 176.565 177.300 -0.090 0.000 1.200 462 P CA 0.081 63.131 63.100 -0.083 0.000 0.772 462 P CB 0.456 32.136 31.700 -0.033 0.000 0.855 463 D N 1.992 122.354 120.400 -0.063 0.000 2.525 463 D HA -0.072 4.563 4.640 -0.008 0.000 0.235 463 D C 0.571 176.850 176.300 -0.036 0.000 1.137 463 D CA 0.749 54.719 54.000 -0.051 0.000 0.868 463 D CB -0.554 40.227 40.800 -0.031 0.000 1.180 463 D HN 0.420 nan 8.370 nan 0.000 0.465 464 N N -0.688 117.988 118.700 -0.040 0.000 2.725 464 N HA -0.224 4.511 4.740 -0.008 0.000 0.249 464 N C -0.455 175.038 175.510 -0.029 0.000 1.103 464 N CA 0.174 53.208 53.050 -0.027 0.000 0.707 464 N CB -1.352 37.134 38.487 -0.001 0.000 1.043 464 N HN 0.380 nan 8.380 nan 0.000 0.553 465 C N 1.378 120.648 119.300 -0.049 0.000 2.325 465 C HA 0.416 4.871 4.460 -0.008 0.000 0.347 465 C C -1.809 173.155 174.990 -0.044 0.000 1.263 465 C CA -1.869 57.127 59.018 -0.036 0.000 1.806 465 C CB -0.199 27.522 27.740 -0.032 0.000 2.405 465 C HN 0.206 nan 8.230 nan 0.000 0.537 466 P HA 0.131 nan 4.420 nan 0.000 0.268 466 P C 0.460 177.732 177.300 -0.046 0.000 1.205 466 P CA 0.367 63.427 63.100 -0.066 0.000 0.771 466 P CB 0.573 32.211 31.700 -0.104 0.000 0.858 467 E N 2.237 122.407 120.200 -0.049 0.000 2.153 467 E HA -0.228 4.117 4.350 -0.008 0.000 0.194 467 E C 1.238 177.849 176.600 0.018 0.000 0.988 467 E CA 1.667 58.074 56.400 0.011 0.000 0.811 467 E CB -0.255 29.442 29.700 -0.004 0.000 0.746 467 E HN 0.499 nan 8.360 nan 0.000 0.466 468 E N -0.317 119.816 120.200 -0.110 0.000 2.077 468 E HA -0.185 4.160 4.350 -0.008 0.000 0.193 468 E C 2.007 178.604 176.600 -0.005 0.000 0.989 468 E CA 1.110 57.407 56.400 -0.171 0.000 0.800 468 E CB -0.213 29.103 29.700 -0.641 0.000 0.746 468 E HN 0.216 nan 8.360 nan 0.000 0.452 469 L N 0.261 121.469 121.223 -0.026 0.000 2.046 469 L HA -0.199 4.136 4.340 -0.008 0.000 0.208 469 L C 2.241 179.143 176.870 0.054 0.000 1.077 469 L CA 1.656 56.574 54.840 0.129 0.000 0.747 469 L CB -0.559 41.543 42.059 0.072 0.000 0.896 469 L HN 0.142 nan 8.230 nan 0.000 0.432 470 Y N -0.217 120.042 120.300 -0.069 0.000 2.181 470 Y HA -0.262 4.283 4.550 -0.008 0.000 0.288 470 Y C 2.513 178.343 175.900 -0.117 0.000 1.146 470 Y CA 1.880 59.921 58.100 -0.098 0.000 1.164 470 Y CB -0.151 38.275 38.460 -0.057 0.000 0.982 470 Y HN 0.314 nan 8.280 nan 0.000 0.515 471 Q N -0.427 119.321 119.800 -0.085 0.000 2.167 471 Q HA -0.145 4.190 4.340 -0.008 0.000 0.202 471 Q C 2.349 178.243 176.000 -0.176 0.000 0.970 471 Q CA 1.211 56.925 55.803 -0.148 0.000 0.855 471 Q CB -0.664 28.071 28.738 -0.004 0.000 0.911 471 Q HN 0.512 nan 8.270 nan 0.000 0.438 472 L N 0.276 121.449 121.223 -0.084 0.000 2.046 472 L HA -0.126 4.209 4.340 -0.008 0.000 0.208 472 L C 2.211 178.883 176.870 -0.331 0.000 1.077 472 L CA 1.421 56.206 54.840 -0.092 0.000 0.747 472 L CB -0.393 41.695 42.059 0.048 0.000 0.896 472 L HN 0.146 nan 8.230 nan 0.000 0.432 473 M N -1.087 118.184 119.600 -0.548 0.000 2.073 473 M HA -0.279 4.196 4.480 -0.008 0.000 0.258 473 M C 2.352 177.795 176.300 -1.427 0.000 1.070 473 M CA 1.946 56.550 55.300 -1.159 0.000 1.103 473 M CB -0.447 31.334 32.600 -1.365 0.000 1.321 473 M HN 0.145 nan 8.290 nan 0.000 0.405 474 R N 0.217 120.153 120.500 -0.940 0.000 2.105 474 R HA -0.133 4.202 4.340 -0.008 0.000 0.239 474 R C 2.113 178.212 176.300 -0.335 0.000 1.135 474 R CA 1.250 57.041 56.100 -0.514 0.000 0.967 474 R CB -0.655 29.426 30.300 -0.364 0.000 0.861 474 R HN 0.438 nan 8.270 nan 0.000 0.442 475 L N -0.219 120.815 121.223 -0.315 0.000 2.046 475 L HA -0.212 4.123 4.340 -0.008 0.000 0.208 475 L C 2.519 179.257 176.870 -0.220 0.000 1.077 475 L CA 1.020 55.744 54.840 -0.194 0.000 0.747 475 L CB -0.608 41.377 42.059 -0.124 0.000 0.896 475 L HN 0.315 nan 8.230 nan 0.000 0.432 476 C N -1.002 118.069 119.300 -0.382 0.000 2.419 476 C HA -0.144 4.312 4.460 -0.008 0.000 0.283 476 C C 1.799 176.627 174.990 -0.270 0.000 1.373 476 C CA 0.060 58.866 59.018 -0.353 0.000 1.781 476 C CB -1.065 26.378 27.740 -0.495 0.000 1.886 476 C HN 0.650 nan 8.230 nan 0.000 0.520 477 W N 1.134 122.187 121.300 -0.411 0.000 3.067 477 W HA 0.289 4.945 4.660 -0.008 0.000 0.417 477 W C 0.505 176.943 176.519 -0.135 0.000 1.029 477 W CA -1.080 55.838 57.345 -0.713 0.000 1.992 477 W CB -0.790 28.061 29.460 -1.016 0.000 1.122 477 W HN 0.247 nan 8.180 nan 0.000 0.681 478 K N 1.122 121.610 120.400 0.146 0.000 2.485 478 K HA -0.106 4.209 4.320 -0.008 0.000 0.277 478 K C 1.217 177.988 176.600 0.285 0.000 0.990 478 K CA 0.298 56.682 56.287 0.163 0.000 0.994 478 K CB 1.337 33.883 32.500 0.075 0.000 0.906 478 K HN -0.021 nan 8.250 nan 0.000 0.488 479 E N 3.090 123.420 120.200 0.217 0.000 2.038 479 E HA -0.177 4.168 4.350 -0.008 0.000 0.195 479 E C -0.088 176.593 176.600 0.136 0.000 1.000 479 E CA 1.565 58.080 56.400 0.191 0.000 0.803 479 E CB 0.257 30.030 29.700 0.120 0.000 0.750 479 E HN 0.318 nan 8.360 nan 0.000 0.448 480 R N 0.522 121.082 120.500 0.100 0.000 2.216 480 R HA 0.122 4.458 4.340 -0.008 0.000 0.332 480 R C -1.904 174.440 176.300 0.073 0.000 1.056 480 R CA -1.446 54.695 56.100 0.068 0.000 0.901 480 R CB 0.663 30.988 30.300 0.042 0.000 1.039 480 R HN 0.150 nan 8.270 nan 0.000 0.456 481 P HA -0.265 nan 4.420 nan 0.000 0.217 481 P C 1.064 178.388 177.300 0.040 0.000 1.151 481 P CA 1.306 64.448 63.100 0.069 0.000 0.849 481 P CB 0.204 31.931 31.700 0.045 0.000 0.787 482 E N -0.546 119.667 120.200 0.022 0.000 2.347 482 E HA -0.172 4.174 4.350 -0.008 0.000 0.196 482 E C 0.733 177.323 176.600 -0.016 0.000 1.008 482 E CA 1.158 57.559 56.400 0.001 0.000 0.852 482 E CB -0.930 28.769 29.700 -0.001 0.000 0.783 482 E HN 0.257 nan 8.360 nan 0.000 0.505 483 D N 1.089 121.485 120.400 -0.007 0.000 2.347 483 D HA 0.030 4.665 4.640 -0.008 0.000 0.213 483 D C 0.322 176.592 176.300 -0.050 0.000 0.985 483 D CA 0.214 54.197 54.000 -0.028 0.000 0.879 483 D CB -0.010 40.785 40.800 -0.008 0.000 0.919 483 D HN 0.166 nan 8.370 nan 0.000 0.526 484 R N 1.795 122.277 120.500 -0.029 0.000 2.543 484 R HA 0.196 4.531 4.340 -0.008 0.000 0.277 484 R C -2.080 174.145 176.300 -0.126 0.000 1.074 484 R CA -1.161 54.905 56.100 -0.057 0.000 1.076 484 R CB 0.134 30.434 30.300 0.001 0.000 0.993 484 R HN 0.044 nan 8.270 nan 0.000 0.459 485 P HA -0.031 nan 4.420 nan 0.000 0.273 485 P C -0.211 176.970 177.300 -0.200 0.000 1.250 485 P CA -0.289 62.681 63.100 -0.218 0.000 0.793 485 P CB 0.405 32.026 31.700 -0.131 0.000 1.011 486 T N -2.272 112.201 114.554 -0.134 0.000 2.828 486 T HA 0.187 4.533 4.350 -0.008 0.000 0.290 486 T C 1.024 175.638 174.700 -0.144 0.000 1.019 486 T CA -0.119 61.919 62.100 -0.105 0.000 1.031 486 T CB -0.119 68.750 68.868 0.000 0.000 1.001 486 T HN 0.103 nan 8.240 nan 0.000 0.531 487 F N 0.343 120.267 119.950 -0.043 0.000 2.186 487 F HA 0.067 4.589 4.527 -0.009 0.000 0.299 487 F C 2.374 178.113 175.800 -0.102 0.000 1.090 487 F CA 1.261 59.182 58.000 -0.130 0.000 1.307 487 F CB -0.650 38.252 39.000 -0.164 0.000 1.019 487 F HN 0.683 nan 8.300 nan 0.000 0.489 488 D N -0.677 119.800 120.400 0.130 0.000 2.106 488 D HA -0.300 4.336 4.640 -0.008 0.000 0.191 488 D C 2.172 178.500 176.300 0.047 0.000 0.997 488 D CA 1.466 55.510 54.000 0.075 0.000 0.834 488 D CB -0.524 40.322 40.800 0.077 0.000 0.956 488 D HN 0.340 nan 8.370 nan 0.000 0.448 489 Y N 0.802 121.068 120.300 -0.056 0.000 2.081 489 Y HA -0.202 4.344 4.550 -0.008 0.000 0.280 489 Y C 2.242 178.076 175.900 -0.111 0.000 1.163 489 Y CA 1.723 59.773 58.100 -0.083 0.000 1.135 489 Y CB -0.514 37.889 38.460 -0.095 0.000 0.970 489 Y HN 0.024 nan 8.280 nan 0.000 0.498 490 L N 0.025 121.197 121.223 -0.084 0.000 2.042 490 L HA -0.269 4.066 4.340 -0.008 0.000 0.210 490 L C 2.838 179.585 176.870 -0.205 0.000 1.076 490 L CA 1.813 56.548 54.840 -0.175 0.000 0.749 490 L CB -0.671 41.293 42.059 -0.158 0.000 0.893 490 L HN 0.201 nan 8.230 nan 0.000 0.432 491 R N -0.318 120.102 120.500 -0.134 0.000 2.083 491 R HA -0.206 4.129 4.340 -0.008 0.000 0.237 491 R C 2.519 178.736 176.300 -0.137 0.000 1.137 491 R CA 2.044 58.085 56.100 -0.099 0.000 0.951 491 R CB -0.390 29.882 30.300 -0.046 0.000 0.851 491 R HN 0.215 nan 8.270 nan 0.000 0.434 492 S N -0.309 115.283 115.700 -0.180 0.000 2.365 492 S HA -0.120 4.346 4.470 -0.008 0.000 0.225 492 S C 1.960 176.380 174.600 -0.301 0.000 1.039 492 S CA 1.602 59.681 58.200 -0.202 0.000 1.033 492 S CB -0.174 62.895 63.200 -0.217 0.000 0.887 492 S HN 0.270 nan 8.310 nan 0.000 0.447 493 V N 1.887 121.493 119.914 -0.514 0.000 2.307 493 V HA -0.125 3.990 4.120 -0.008 0.000 0.245 493 V C 2.307 177.952 176.094 -0.748 0.000 1.045 493 V CA 1.668 63.551 62.300 -0.694 0.000 1.024 493 V CB -0.695 30.583 31.823 -0.908 0.000 0.651 493 V HN 0.439 nan 8.190 nan 0.000 0.449 494 L N -0.304 120.620 121.223 -0.499 0.000 2.083 494 L HA -0.205 4.130 4.340 -0.008 0.000 0.209 494 L C 2.552 179.421 176.870 -0.001 0.000 1.083 494 L CA 1.657 56.341 54.840 -0.259 0.000 0.752 494 L CB -0.592 41.430 42.059 -0.063 0.000 0.899 494 L HN 0.379 nan 8.230 nan 0.000 0.433 495 E N -0.217 119.990 120.200 0.011 0.000 2.150 495 E HA -0.212 4.133 4.350 -0.008 0.000 0.193 495 E C 1.686 178.363 176.600 0.129 0.000 0.985 495 E CA 1.070 57.578 56.400 0.181 0.000 0.814 495 E CB 0.008 29.777 29.700 0.115 0.000 0.752 495 E HN 0.431 nan 8.360 nan 0.000 0.466 496 D N -0.060 120.344 120.400 0.008 0.000 2.117 496 D HA -0.126 4.509 4.640 -0.008 0.000 0.198 496 D C 1.633 178.064 176.300 0.219 0.000 0.982 496 D CA 0.783 54.810 54.000 0.045 0.000 0.828 496 D CB -0.101 40.688 40.800 -0.020 0.000 0.967 496 D HN 0.092 nan 8.370 nan 0.000 0.464 497 F N 0.438 120.414 119.950 0.042 0.000 2.134 497 F HA -0.109 4.413 4.527 -0.008 0.000 0.299 497 F C 2.211 178.077 175.800 0.111 0.000 1.097 497 F CA 0.159 58.193 58.000 0.057 0.000 1.264 497 F CB -1.391 37.643 39.000 0.056 0.000 1.001 497 F HN -0.044 nan 8.300 nan 0.000 0.479 498 F N 1.892 121.960 119.950 0.196 0.000 2.051 498 F HA -0.209 4.313 4.527 -0.008 0.000 0.296 498 F C 2.536 178.380 175.800 0.072 0.000 1.122 498 F CA 2.279 60.342 58.000 0.106 0.000 1.201 498 F CB -1.291 37.754 39.000 0.075 0.000 0.978 498 F HN -0.007 nan 8.300 nan 0.000 0.472 499 T N -1.584 112.762 114.554 -0.348 0.000 3.163 499 T HA 0.293 4.638 4.350 -0.008 0.000 0.260 499 T C 1.623 176.221 174.700 -0.169 0.000 1.156 499 T CA 0.542 62.384 62.100 -0.430 0.000 1.072 499 T CB -0.624 68.047 68.868 -0.329 0.000 0.937 499 T HN 0.348 nan 8.240 nan 0.000 0.528 500 A N 1.564 124.352 122.820 -0.053 0.000 2.035 500 A HA 0.340 4.655 4.320 -0.008 0.000 0.208 500 A C 1.652 179.229 177.584 -0.012 0.000 1.206 500 A CA 0.571 52.600 52.037 -0.013 0.000 0.773 500 A CB -0.293 18.730 19.000 0.037 0.000 0.878 500 A HN 0.637 nan 8.150 nan 0.000 0.469 501 T N 0.000 114.562 114.554 0.014 0.000 3.816 501 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 501 T CA 0.000 62.116 62.100 0.026 0.000 1.349 501 T CB 0.000 68.907 68.868 0.066 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658