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 3fo5_1_B DATA FIRST_RESID 352 DATA SEQUENCE ASARKKIRLD RKYIVXXXXX XXXLSVPWDP SNQVYLSYNN VSSLKMLVAK DATA SEQUENCE DNWVLSSEIS QVRLYTLEDD KFLSFHMEMV VHVDAAQAFL LLSDLRQRPE DATA SEQUENCE WDKHYRSVEL VQQVDEDDAI YHVTSPALGG HTKPQDFVIL ASRRKPCDNG DATA SEQUENCE DPYVIALRSV TLPTHRETPE YRRGETLCSG FCLWREGDQL TKVSYYNQAT DATA SEQUENCE PGVLNYVTTN VAGLSSEFYT TFKACEQFLL DNRNDLAPSL Q 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 352 A HA 0.000 nan 4.320 nan 0.000 0.244 352 A C 0.000 177.578 177.584 -0.010 0.000 1.274 352 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 352 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 353 S N 0.693 116.383 115.700 -0.016 0.000 2.344 353 S HA 0.033 4.503 4.470 0.000 0.000 0.217 353 S C 2.309 176.897 174.600 -0.019 0.000 1.033 353 S CA 2.017 60.204 58.200 -0.022 0.000 1.017 353 S CB -0.456 62.726 63.200 -0.028 0.000 0.941 353 S HN 1.222 nan 8.310 nan 0.000 0.430 354 A N 1.995 124.805 122.820 -0.016 0.000 1.908 354 A HA -0.183 4.137 4.320 0.000 0.000 0.218 354 A C 2.123 179.703 177.584 -0.007 0.000 1.181 354 A CA 1.626 53.655 52.037 -0.013 0.000 0.627 354 A CB -0.547 18.447 19.000 -0.010 0.000 0.818 354 A HN 0.519 nan 8.150 nan 0.000 0.445 355 R N -0.467 120.030 120.500 -0.005 0.000 2.066 355 R HA -0.083 4.257 4.340 0.000 0.000 0.232 355 R C 2.376 178.679 176.300 0.004 0.000 1.131 355 R CA 1.413 57.513 56.100 -0.000 0.000 0.955 355 R CB -0.411 29.888 30.300 -0.001 0.000 0.851 355 R HN 0.592 nan 8.270 nan 0.000 0.432 356 K N 1.779 122.180 120.400 0.003 0.000 2.063 356 K HA -0.194 4.126 4.320 0.000 0.000 0.208 356 K C 2.174 178.784 176.600 0.016 0.000 1.048 356 K CA 1.503 57.797 56.287 0.010 0.000 0.928 356 K CB -0.005 32.499 32.500 0.006 0.000 0.713 356 K HN 0.011 nan 8.250 nan 0.000 0.442 357 K N 0.714 121.116 120.400 0.003 0.000 2.057 357 K HA -0.136 4.184 4.320 0.000 0.000 0.207 357 K C 2.065 178.679 176.600 0.023 0.000 1.049 357 K CA 1.573 57.863 56.287 0.005 0.000 0.931 357 K CB -0.104 32.388 32.500 -0.014 0.000 0.714 357 K HN 0.192 nan 8.250 nan 0.000 0.440 358 I N 0.439 121.019 120.570 0.016 0.000 2.353 358 I HA -0.221 3.949 4.170 0.000 0.000 0.248 358 I C 2.727 178.858 176.117 0.024 0.000 1.119 358 I CA 0.782 62.093 61.300 0.019 0.000 1.417 358 I CB -0.212 37.794 38.000 0.010 0.000 1.078 358 I HN 0.204 nan 8.210 nan 0.000 0.421 359 R N 1.309 121.822 120.500 0.022 0.000 2.073 359 R HA -0.165 4.175 4.340 0.000 0.000 0.234 359 R C 2.341 178.662 176.300 0.036 0.000 1.134 359 R CA 1.530 57.640 56.100 0.017 0.000 0.952 359 R CB -0.229 30.080 30.300 0.015 0.000 0.850 359 R HN 0.294 nan 8.270 nan 0.000 0.433 360 L N 0.731 122.003 121.223 0.082 0.000 2.046 360 L HA -0.218 4.122 4.340 0.000 0.000 0.208 360 L C 2.088 179.080 176.870 0.203 0.000 1.077 360 L CA 1.351 56.302 54.840 0.186 0.000 0.747 360 L CB -0.569 41.603 42.059 0.189 0.000 0.896 360 L HN 0.242 nan 8.230 nan 0.000 0.432 361 D N 0.109 120.584 120.400 0.124 0.000 2.106 361 D HA -0.188 4.452 4.640 0.000 0.000 0.191 361 D C 2.330 178.679 176.300 0.082 0.000 0.997 361 D CA 1.302 55.368 54.000 0.112 0.000 0.834 361 D CB -0.220 40.623 40.800 0.071 0.000 0.956 361 D HN 0.260 nan 8.370 nan 0.000 0.448 362 R N 0.512 121.034 120.500 0.037 0.000 2.096 362 R HA -0.072 4.268 4.340 0.000 0.000 0.235 362 R C 2.272 178.544 176.300 -0.046 0.000 1.127 362 R CA 0.809 56.910 56.100 0.002 0.000 0.968 362 R CB -0.110 30.184 30.300 -0.010 0.000 0.861 362 R HN 0.169 nan 8.270 nan 0.000 0.440 363 K N -0.245 120.094 120.400 -0.101 0.000 2.103 363 K HA -0.128 4.192 4.320 0.000 0.000 0.204 363 K C 0.768 177.128 176.600 -0.401 0.000 1.052 363 K CA 1.294 57.387 56.287 -0.322 0.000 0.945 363 K CB 0.204 32.392 32.500 -0.521 0.000 0.722 363 K HN 0.153 nan 8.250 nan 0.000 0.443 364 Y N -0.447 119.876 120.300 0.039 0.000 2.481 364 Y HA 0.213 4.763 4.550 0.000 0.000 0.247 364 Y C 0.230 176.172 175.900 0.071 0.000 1.151 364 Y CA -0.998 57.136 58.100 0.057 0.000 1.238 364 Y CB 0.402 38.914 38.460 0.086 0.000 1.179 364 Y HN -0.040 nan 8.280 nan 0.000 0.524 365 I N 0.730 121.400 120.570 0.167 0.000 2.692 365 I HA 0.182 4.352 4.170 0.000 0.000 0.284 365 I C 0.523 176.703 176.117 0.104 0.000 1.159 365 I CA 0.023 61.402 61.300 0.131 0.000 1.423 365 I CB 0.064 38.118 38.000 0.091 0.000 1.380 365 I HN 0.079 nan 8.210 nan 0.000 0.580 376 S N 0.935 116.673 115.700 0.064 0.000 2.617 376 S HA 0.818 5.288 4.470 0.000 0.000 0.283 376 S C -0.184 174.464 174.600 0.080 0.000 1.189 376 S CA -0.102 58.141 58.200 0.073 0.000 1.036 376 S CB 2.000 65.245 63.200 0.075 0.000 1.014 376 S HN 0.300 nan 8.310 nan 0.000 0.522 377 V N -1.409 118.563 119.914 0.097 0.000 2.680 377 V HA 0.725 4.845 4.120 0.000 0.000 0.309 377 V C -3.062 173.113 176.094 0.135 0.000 1.052 377 V CA -2.972 59.392 62.300 0.107 0.000 0.908 377 V CB 1.004 32.893 31.823 0.111 0.000 1.001 377 V HN 0.764 nan 8.190 nan 0.000 0.431 378 P HA 0.071 nan 4.420 nan 0.000 0.267 378 P C -0.623 176.785 177.300 0.179 0.000 1.205 378 P CA 0.091 63.273 63.100 0.137 0.000 0.765 378 P CB 0.390 32.141 31.700 0.086 0.000 0.828 379 W N 4.458 125.779 121.300 0.034 0.000 2.316 379 W HA 0.388 5.048 4.660 0.000 0.000 0.321 379 W C -1.123 175.415 176.519 0.031 0.000 1.203 379 W CA 0.311 57.675 57.345 0.032 0.000 1.214 379 W CB 1.159 30.630 29.460 0.018 0.000 1.169 379 W HN 0.314 nan 8.180 nan 0.000 0.561 380 D N 6.810 126.666 120.400 -0.906 0.000 2.966 380 D HA 0.238 4.878 4.640 0.000 0.000 0.222 380 D C -1.547 174.264 176.300 -0.814 0.000 1.292 380 D CA -1.896 51.753 54.000 -0.587 0.000 0.907 380 D CB 2.599 43.230 40.800 -0.281 0.000 1.621 380 D HN 0.004 nan 8.370 nan 0.000 0.557 381 P HA -0.180 nan 4.420 nan 0.000 0.217 381 P C 1.076 178.242 177.300 -0.223 0.000 1.148 381 P CA 1.133 64.094 63.100 -0.231 0.000 0.834 381 P CB 0.056 31.751 31.700 -0.008 0.000 0.783 382 S N -1.860 113.725 115.700 -0.191 0.000 2.603 382 S HA -0.022 4.448 4.470 0.000 0.000 0.229 382 S C 1.090 175.601 174.600 -0.148 0.000 0.972 382 S CA 0.594 58.715 58.200 -0.132 0.000 0.935 382 S CB -1.087 62.055 63.200 -0.096 0.000 0.769 382 S HN 0.171 nan 8.310 nan 0.000 0.536 383 N N 0.797 119.352 118.700 -0.242 0.000 2.377 383 N HA 0.128 4.868 4.740 0.000 0.000 0.259 383 N C 1.281 176.655 175.510 -0.228 0.000 1.332 383 N CA -0.067 52.884 53.050 -0.165 0.000 0.877 383 N CB 0.533 38.961 38.487 -0.099 0.000 1.299 383 N HN 0.586 nan 8.380 nan 0.000 0.501 384 Q N -0.251 119.340 119.800 -0.348 0.000 2.124 384 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 384 Q C 1.094 177.083 176.000 -0.018 0.000 0.977 384 Q CA 1.511 57.119 55.803 -0.325 0.000 0.850 384 Q CB -0.147 28.510 28.738 -0.135 0.000 0.901 384 Q HN 0.140 nan 8.270 nan 0.000 0.429 385 V N 0.362 120.286 119.914 0.018 0.000 2.379 385 V HA -0.232 3.888 4.120 0.000 0.000 0.245 385 V C 2.172 178.331 176.094 0.109 0.000 1.044 385 V CA 1.808 64.152 62.300 0.072 0.000 1.036 385 V CB -1.002 30.857 31.823 0.061 0.000 0.664 385 V HN 0.393 nan 8.190 nan 0.000 0.453 386 Y N 0.789 121.106 120.300 0.028 0.000 2.114 386 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 386 Y C 2.244 178.223 175.900 0.133 0.000 1.143 386 Y CA 1.571 59.723 58.100 0.086 0.000 1.135 386 Y CB -0.369 38.109 38.460 0.030 0.000 0.980 386 Y HN 0.103 nan 8.280 nan 0.000 0.499 387 L N -0.637 120.564 121.223 -0.036 0.000 2.043 387 L HA -0.287 4.053 4.340 0.000 0.000 0.212 387 L C 2.846 179.684 176.870 -0.053 0.000 1.075 387 L CA 1.801 56.606 54.840 -0.058 0.000 0.752 387 L CB -0.953 41.145 42.059 0.065 0.000 0.891 387 L HN 0.310 nan 8.230 nan 0.000 0.432 388 S N -0.673 115.047 115.700 0.034 0.000 2.356 388 S HA -0.279 4.191 4.470 0.000 0.000 0.223 388 S C 2.110 176.693 174.600 -0.029 0.000 1.032 388 S CA 1.461 59.691 58.200 0.050 0.000 1.005 388 S CB -0.447 62.820 63.200 0.112 0.000 0.867 388 S HN 0.513 nan 8.310 nan 0.000 0.449 389 Y N 2.803 123.013 120.300 -0.150 0.000 2.128 389 Y HA -0.115 4.435 4.550 0.000 0.000 0.284 389 Y C 2.399 178.161 175.900 -0.229 0.000 1.154 389 Y CA 2.266 60.263 58.100 -0.173 0.000 1.149 389 Y CB -0.942 37.410 38.460 -0.180 0.000 0.976 389 Y HN 0.379 nan 8.280 nan 0.000 0.505 390 N N 0.598 118.888 118.700 -0.682 0.000 2.188 390 N HA -0.237 4.503 4.740 0.000 0.000 0.184 390 N C 1.652 176.912 175.510 -0.416 0.000 1.018 390 N CA 1.377 54.013 53.050 -0.690 0.000 0.858 390 N CB -0.569 37.578 38.487 -0.567 0.000 0.989 390 N HN 0.468 nan 8.380 nan 0.000 0.426 391 N N 0.919 119.461 118.700 -0.263 0.000 2.036 391 N HA -0.133 4.607 4.740 0.000 0.000 0.195 391 N C 1.818 177.215 175.510 -0.188 0.000 1.037 391 N CA 1.420 54.376 53.050 -0.156 0.000 0.855 391 N CB -0.526 37.924 38.487 -0.062 0.000 1.033 391 N HN 0.054 nan 8.380 nan 0.000 0.423 392 V N -0.125 119.663 119.914 -0.209 0.000 2.307 392 V HA -0.139 3.981 4.120 0.000 0.000 0.245 392 V C 2.529 178.472 176.094 -0.251 0.000 1.045 392 V CA 1.918 64.108 62.300 -0.182 0.000 1.024 392 V CB -0.964 30.787 31.823 -0.121 0.000 0.651 392 V HN 0.403 nan 8.190 nan 0.000 0.449 393 S N -0.216 115.234 115.700 -0.417 0.000 2.370 393 S HA -0.224 4.246 4.470 0.000 0.000 0.226 393 S C 2.245 176.679 174.600 -0.275 0.000 1.033 393 S CA 2.132 60.082 58.200 -0.417 0.000 1.011 393 S CB -0.326 62.369 63.200 -0.842 0.000 0.852 393 S HN 0.629 nan 8.310 nan 0.000 0.457 394 S N 1.377 116.916 115.700 -0.269 0.000 2.370 394 S HA -0.084 4.387 4.470 0.000 0.000 0.226 394 S C 1.697 176.190 174.600 -0.177 0.000 1.033 394 S CA 1.338 59.429 58.200 -0.183 0.000 1.011 394 S CB -0.611 62.493 63.200 -0.159 0.000 0.852 394 S HN 0.457 nan 8.310 nan 0.000 0.457 395 L N 2.059 123.160 121.223 -0.205 0.000 2.017 395 L HA -0.062 4.279 4.340 0.000 0.000 0.208 395 L C 2.004 178.702 176.870 -0.287 0.000 1.073 395 L CA 1.814 56.499 54.840 -0.258 0.000 0.745 395 L CB -0.686 41.227 42.059 -0.244 0.000 0.894 395 L HN 0.143 nan 8.230 nan 0.000 0.432 396 K N -1.435 118.833 120.400 -0.220 0.000 2.063 396 K HA -0.193 4.127 4.320 0.000 0.000 0.208 396 K C 1.986 178.508 176.600 -0.129 0.000 1.048 396 K CA 1.593 57.776 56.287 -0.173 0.000 0.928 396 K CB -0.275 32.150 32.500 -0.125 0.000 0.713 396 K HN 0.280 nan 8.250 nan 0.000 0.442 397 M N 0.497 120.029 119.600 -0.112 0.000 2.175 397 M HA -0.103 4.377 4.480 0.000 0.000 0.264 397 M C 2.276 178.552 176.300 -0.041 0.000 1.063 397 M CA 1.081 56.344 55.300 -0.061 0.000 1.119 397 M CB -0.961 31.606 32.600 -0.055 0.000 1.377 397 M HN 0.125 nan 8.290 nan 0.000 0.415 398 L N 0.230 121.404 121.223 -0.082 0.000 2.042 398 L HA -0.125 4.215 4.340 0.000 0.000 0.210 398 L C 2.284 179.208 176.870 0.091 0.000 1.076 398 L CA 1.478 56.313 54.840 -0.008 0.000 0.749 398 L CB -0.725 41.293 42.059 -0.068 0.000 0.893 398 L HN 0.051 nan 8.230 nan 0.000 0.432 399 V N 0.050 119.846 119.914 -0.198 0.000 2.392 399 V HA -0.277 3.843 4.120 0.000 0.000 0.249 399 V C 2.586 178.732 176.094 0.087 0.000 1.059 399 V CA 1.696 63.865 62.300 -0.219 0.000 1.051 399 V CB -1.319 30.353 31.823 -0.253 0.000 0.658 399 V HN 0.614 nan 8.190 nan 0.000 0.455 400 A N -1.318 121.548 122.820 0.078 0.000 2.251 400 A HA 0.064 4.384 4.320 0.000 0.000 0.209 400 A C 1.133 178.797 177.584 0.133 0.000 1.187 400 A CA 0.053 52.147 52.037 0.096 0.000 0.823 400 A CB -0.277 18.751 19.000 0.047 0.000 0.846 400 A HN 0.483 nan 8.150 nan 0.000 0.486 401 K N 1.047 121.552 120.400 0.174 0.000 2.485 401 K HA 0.018 4.338 4.320 0.000 0.000 0.277 401 K C 0.164 176.825 176.600 0.101 0.000 0.990 401 K CA 0.635 56.964 56.287 0.071 0.000 0.994 401 K CB 0.443 32.896 32.500 -0.079 0.000 0.906 401 K HN 0.468 nan 8.250 nan 0.000 0.488 402 D N 0.637 121.058 120.400 0.036 0.000 2.340 402 D HA -0.100 4.540 4.640 0.000 0.000 0.220 402 D C 0.331 176.669 176.300 0.063 0.000 1.039 402 D CA 0.369 54.409 54.000 0.067 0.000 0.866 402 D CB 0.002 40.829 40.800 0.044 0.000 0.913 402 D HN 0.440 nan 8.370 nan 0.000 0.523 403 N N -0.147 118.541 118.700 -0.019 0.000 2.338 403 N HA 0.043 4.783 4.740 0.000 0.000 0.251 403 N C -0.923 174.586 175.510 -0.003 0.000 1.199 403 N CA -0.669 52.373 53.050 -0.014 0.000 0.879 403 N CB -0.945 37.506 38.487 -0.061 0.000 1.159 403 N HN 0.171 nan 8.380 nan 0.000 0.514 404 W N 0.818 122.198 121.300 0.134 0.000 2.253 404 W HA 0.366 5.026 4.660 0.000 0.000 0.322 404 W C 0.068 176.734 176.519 0.245 0.000 1.342 404 W CA -0.447 57.020 57.345 0.204 0.000 1.218 404 W CB 0.947 30.524 29.460 0.195 0.000 1.205 404 W HN -0.264 nan 8.180 nan 0.000 0.551 405 V N 5.523 125.772 119.914 0.558 0.000 2.588 405 V HA 0.219 4.339 4.120 0.000 0.000 0.304 405 V C -0.432 175.839 176.094 0.295 0.000 1.042 405 V CA -1.311 61.207 62.300 0.363 0.000 0.877 405 V CB 1.539 33.487 31.823 0.210 0.000 0.996 405 V HN 0.293 nan 8.190 nan 0.000 0.425 406 L N 4.037 125.310 121.223 0.083 0.000 2.477 406 L HA 0.260 4.600 4.340 0.000 0.000 0.272 406 L C 1.172 177.949 176.870 -0.155 0.000 1.157 406 L CA 1.160 55.798 54.840 -0.336 0.000 0.889 406 L CB 1.203 43.066 42.059 -0.327 0.000 1.158 406 L HN 0.744 nan 8.230 nan 0.000 0.473 407 S N 1.596 117.195 115.700 -0.169 0.000 2.427 407 S HA 0.186 4.656 4.470 0.000 0.000 0.224 407 S C 0.236 174.799 174.600 -0.062 0.000 1.047 407 S CA 0.515 58.676 58.200 -0.065 0.000 0.953 407 S CB 0.029 63.213 63.200 -0.027 0.000 0.824 407 S HN 0.855 nan 8.310 nan 0.000 0.502 408 S N 0.083 115.737 115.700 -0.077 0.000 2.567 408 S HA 0.646 5.116 4.470 0.000 0.000 0.270 408 S C -1.482 173.126 174.600 0.013 0.000 1.152 408 S CA -0.947 57.245 58.200 -0.013 0.000 0.835 408 S CB 2.483 65.720 63.200 0.062 0.000 1.115 408 S HN 0.213 nan 8.310 nan 0.000 0.459 409 E N 0.311 120.506 120.200 -0.008 0.000 2.292 409 E HA 0.753 5.103 4.350 0.000 0.000 0.272 409 E C -1.748 174.784 176.600 -0.113 0.000 0.881 409 E CA -0.838 55.567 56.400 0.008 0.000 0.754 409 E CB 1.572 31.264 29.700 -0.014 0.000 1.201 409 E HN 0.710 nan 8.360 nan 0.000 0.425 410 I N 2.975 123.448 120.570 -0.162 0.000 2.586 410 I HA 0.162 4.332 4.170 0.000 0.000 0.288 410 I C -0.555 175.506 176.117 -0.093 0.000 1.147 410 I CA -0.714 60.412 61.300 -0.289 0.000 1.047 410 I CB 2.138 39.672 38.000 -0.776 0.000 1.244 410 I HN 0.600 nan 8.210 nan 0.000 0.429 411 S N 5.084 120.757 115.700 -0.045 0.000 3.524 411 S HA -0.227 4.243 4.470 0.000 0.000 0.377 411 S C 0.745 175.384 174.600 0.066 0.000 0.949 411 S CA 1.186 59.395 58.200 0.015 0.000 1.264 411 S CB -1.052 62.163 63.200 0.025 0.000 0.918 411 S HN 0.888 nan 8.310 nan 0.000 0.517 412 Q N -3.924 115.914 119.800 0.062 0.000 2.406 412 Q HA -0.241 4.099 4.340 0.000 0.000 0.236 412 Q C -0.218 175.869 176.000 0.146 0.000 0.799 412 Q CA 1.288 57.144 55.803 0.089 0.000 1.286 412 Q CB -1.654 27.133 28.738 0.082 0.000 1.615 412 Q HN 0.608 nan 8.270 nan 0.000 0.621 413 V N 0.822 120.856 119.914 0.200 0.000 2.435 413 V HA 0.494 4.614 4.120 0.000 0.000 0.290 413 V C 0.265 176.556 176.094 0.329 0.000 1.030 413 V CA -0.454 62.038 62.300 0.320 0.000 0.881 413 V CB 1.824 33.931 31.823 0.472 0.000 0.983 413 V HN 0.132 nan 8.190 nan 0.000 0.445 414 R N 3.379 124.009 120.500 0.217 0.000 2.599 414 R HA 0.688 5.028 4.340 0.000 0.000 0.295 414 R C -1.419 174.829 176.300 -0.087 0.000 0.963 414 R CA -0.824 55.312 56.100 0.060 0.000 0.883 414 R CB 2.151 32.475 30.300 0.040 0.000 1.171 414 R HN 0.543 nan 8.270 nan 0.000 0.450 415 L N 3.464 124.572 121.223 -0.192 0.000 2.305 415 L HA 0.468 4.808 4.340 0.000 0.000 0.284 415 L C -1.642 175.024 176.870 -0.339 0.000 1.013 415 L CA -0.361 54.338 54.840 -0.235 0.000 0.819 415 L CB 0.820 42.770 42.059 -0.181 0.000 1.227 415 L HN 0.504 nan 8.230 nan 0.000 0.417 416 Y N 2.120 122.258 120.300 -0.269 0.000 2.509 416 Y HA 0.763 5.313 4.550 0.000 0.000 0.341 416 Y C 0.549 176.583 175.900 0.224 0.000 1.038 416 Y CA -0.402 57.641 58.100 -0.095 0.000 1.089 416 Y CB 2.364 40.590 38.460 -0.390 0.000 1.241 416 Y HN 0.686 nan 8.280 nan 0.000 0.468 417 T N -0.021 114.864 114.554 0.551 0.000 2.901 417 T HA 0.726 5.076 4.350 0.000 0.000 0.293 417 T C -1.790 173.171 174.700 0.435 0.000 1.084 417 T CA -0.866 61.560 62.100 0.543 0.000 1.008 417 T CB 1.825 70.859 68.868 0.276 0.000 1.170 417 T HN 0.504 nan 8.240 nan 0.000 0.509 418 L N 1.193 122.463 121.223 0.080 0.000 2.446 418 L HA 0.476 4.816 4.340 0.000 0.000 0.268 418 L C -0.585 176.221 176.870 -0.106 0.000 0.975 418 L CA -0.302 54.368 54.840 -0.284 0.000 0.848 418 L CB 1.678 43.108 42.059 -1.048 0.000 1.225 418 L HN 0.828 nan 8.230 nan 0.000 0.410 419 E N 3.469 123.671 120.200 0.003 0.000 1.964 419 E HA 0.151 4.502 4.350 0.000 0.000 0.264 419 E C -0.839 175.843 176.600 0.137 0.000 1.120 419 E CA -0.485 55.997 56.400 0.138 0.000 1.061 419 E CB 0.349 30.189 29.700 0.234 0.000 1.190 419 E HN 0.551 nan 8.360 nan 0.000 0.459 420 D N 1.248 121.701 120.400 0.088 0.000 2.363 420 D HA -0.020 4.620 4.640 0.000 0.000 0.240 420 D C 1.003 177.377 176.300 0.123 0.000 1.236 420 D CA -0.103 53.936 54.000 0.066 0.000 0.927 420 D CB 0.767 41.597 40.800 0.049 0.000 1.150 420 D HN 0.233 nan 8.370 nan 0.000 0.458 421 D N 0.063 120.472 120.400 0.015 0.000 2.219 421 D HA -0.106 4.534 4.640 0.000 0.000 0.205 421 D C 1.263 177.513 176.300 -0.082 0.000 0.970 421 D CA 1.012 54.993 54.000 -0.031 0.000 0.851 421 D CB 0.450 41.214 40.800 -0.060 0.000 0.943 421 D HN 0.267 nan 8.370 nan 0.000 0.488 422 K N -1.026 119.240 120.400 -0.224 0.000 2.287 422 K HA 0.118 4.438 4.320 0.000 0.000 0.199 422 K C 0.237 176.534 176.600 -0.504 0.000 1.061 422 K CA 0.324 56.252 56.287 -0.599 0.000 0.976 422 K CB 0.841 32.573 32.500 -1.280 0.000 0.898 422 K HN -0.030 nan 8.250 nan 0.000 0.492 423 F N 0.472 120.520 119.950 0.163 0.000 2.576 423 F HA 0.297 4.824 4.527 0.000 0.000 0.313 423 F C -0.618 175.002 175.800 -0.300 0.000 1.078 423 F CA -1.409 56.583 58.000 -0.013 0.000 0.921 423 F CB 1.509 40.497 39.000 -0.020 0.000 1.232 423 F HN -0.264 nan 8.300 nan 0.000 0.459 424 L N 2.935 123.901 121.223 -0.429 0.000 2.315 424 L HA 0.446 4.786 4.340 0.000 0.000 0.278 424 L C -0.423 176.426 176.870 -0.036 0.000 1.088 424 L CA 0.113 54.643 54.840 -0.517 0.000 0.899 424 L CB -0.391 41.222 42.059 -0.744 0.000 1.277 424 L HN 0.468 nan 8.230 nan 0.000 0.431 425 S N 4.688 120.408 115.700 0.034 0.000 2.586 425 S HA 0.710 5.181 4.470 0.000 0.000 0.274 425 S C -0.428 174.424 174.600 0.419 0.000 1.281 425 S CA -0.364 57.926 58.200 0.150 0.000 1.035 425 S CB 0.864 64.085 63.200 0.035 0.000 0.962 425 S HN 0.513 nan 8.310 nan 0.000 0.512 426 F N 0.031 120.191 119.950 0.350 0.000 2.629 426 F HA 0.792 5.319 4.527 0.000 0.000 0.316 426 F C -0.564 175.349 175.800 0.188 0.000 1.081 426 F CA -0.939 57.284 58.000 0.372 0.000 0.954 426 F CB 1.476 40.605 39.000 0.214 0.000 1.337 426 F HN 0.735 nan 8.300 nan 0.000 0.474 427 H N 1.384 120.421 119.070 -0.056 0.000 3.046 427 H HA 0.519 5.075 4.556 0.000 0.000 0.361 427 H C -2.151 172.999 175.328 -0.297 0.000 1.235 427 H CA -1.319 54.379 56.048 -0.583 0.000 1.146 427 H CB 1.816 30.620 29.762 -1.595 0.000 1.859 427 H HN 0.861 nan 8.280 nan 0.000 0.548 428 M N 2.223 121.566 119.600 -0.429 0.000 2.508 428 M HA 0.358 4.838 4.480 0.000 0.000 0.327 428 M C -0.940 175.221 176.300 -0.231 0.000 1.160 428 M CA -0.512 54.478 55.300 -0.518 0.000 0.980 428 M CB 2.558 34.513 32.600 -1.076 0.000 1.693 428 M HN 0.603 nan 8.290 nan 0.000 0.452 429 E N 3.881 124.119 120.200 0.063 0.000 2.272 429 E HA 0.743 5.093 4.350 0.000 0.000 0.269 429 E C -1.123 175.742 176.600 0.442 0.000 0.877 429 E CA -0.750 55.854 56.400 0.340 0.000 0.755 429 E CB 2.923 32.774 29.700 0.252 0.000 1.192 429 E HN 0.698 nan 8.360 nan 0.000 0.422 430 M N -1.021 118.846 119.600 0.444 0.000 2.622 430 M HA 0.622 5.102 4.480 0.000 0.000 0.276 430 M C -1.705 174.692 176.300 0.161 0.000 1.265 430 M CA -1.095 54.368 55.300 0.271 0.000 0.850 430 M CB 1.921 34.651 32.600 0.217 0.000 1.720 430 M HN 0.194 nan 8.290 nan 0.000 0.465 431 V N 2.249 122.224 119.914 0.102 0.000 2.384 431 V HA 0.616 4.737 4.120 0.000 0.000 0.287 431 V C -0.496 175.613 176.094 0.025 0.000 1.020 431 V CA -0.592 61.737 62.300 0.049 0.000 0.850 431 V CB 1.494 33.330 31.823 0.021 0.000 0.987 431 V HN 0.684 nan 8.190 nan 0.000 0.436 432 V N 4.047 123.954 119.914 -0.011 0.000 2.581 432 V HA 0.377 4.497 4.120 0.000 0.000 0.303 432 V C -0.341 175.744 176.094 -0.016 0.000 1.041 432 V CA -0.869 61.435 62.300 0.007 0.000 0.907 432 V CB 1.806 33.590 31.823 -0.065 0.000 0.994 432 V HN 0.897 nan 8.190 nan 0.000 0.442 433 H N 2.846 121.887 119.070 -0.048 0.000 2.855 433 H HA 0.499 5.055 4.556 0.000 0.000 0.238 433 H C -0.098 175.193 175.328 -0.062 0.000 1.847 433 H CA -0.022 56.001 56.048 -0.043 0.000 1.368 433 H CB 0.021 29.762 29.762 -0.036 0.000 1.758 433 H HN 0.524 nan 8.280 nan 0.000 0.546 434 V N -1.310 118.600 119.914 -0.008 0.000 3.087 434 V HA 0.351 4.471 4.120 0.000 0.000 0.306 434 V C -0.365 175.690 176.094 -0.065 0.000 1.187 434 V CA -1.439 60.832 62.300 -0.050 0.000 0.999 434 V CB 2.470 34.236 31.823 -0.095 0.000 1.049 434 V HN 0.306 nan 8.190 nan 0.000 0.431 435 D N 2.061 122.418 120.400 -0.071 0.000 2.389 435 D HA 0.597 5.237 4.640 0.000 0.000 0.247 435 D C 1.222 177.451 176.300 -0.120 0.000 1.128 435 D CA 0.615 54.572 54.000 -0.072 0.000 0.884 435 D CB 2.047 42.812 40.800 -0.059 0.000 1.194 435 D HN 0.967 nan 8.370 nan 0.000 0.441 436 A N 3.895 126.639 122.820 -0.126 0.000 1.908 436 A HA -0.100 4.220 4.320 0.000 0.000 0.218 436 A C 2.172 179.418 177.584 -0.563 0.000 1.181 436 A CA 1.947 53.828 52.037 -0.260 0.000 0.627 436 A CB -1.125 17.802 19.000 -0.123 0.000 0.818 436 A HN 0.717 nan 8.150 nan 0.000 0.445 437 A N -1.000 121.543 122.820 -0.462 0.000 1.908 437 A HA -0.235 4.085 4.320 0.000 0.000 0.218 437 A C 2.165 179.650 177.584 -0.165 0.000 1.181 437 A CA 2.247 54.059 52.037 -0.374 0.000 0.627 437 A CB -0.522 18.438 19.000 -0.067 0.000 0.818 437 A HN 0.565 nan 8.150 nan 0.000 0.445 438 Q N -0.323 119.391 119.800 -0.143 0.000 2.079 438 Q HA 0.036 4.376 4.340 0.000 0.000 0.200 438 Q C 2.063 177.973 176.000 -0.150 0.000 0.974 438 Q CA 2.049 57.780 55.803 -0.120 0.000 0.840 438 Q CB -0.618 28.051 28.738 -0.115 0.000 0.898 438 Q HN 0.543 nan 8.270 nan 0.000 0.430 439 A N -0.271 122.443 122.820 -0.178 0.000 1.940 439 A HA -0.168 4.152 4.320 0.000 0.000 0.219 439 A C 1.972 179.460 177.584 -0.159 0.000 1.176 439 A CA 1.453 53.376 52.037 -0.189 0.000 0.631 439 A CB -0.998 17.890 19.000 -0.186 0.000 0.814 439 A HN 0.575 nan 8.150 nan 0.000 0.446 440 F N 0.638 120.375 119.950 -0.354 0.000 2.102 440 F HA -0.120 4.407 4.527 0.000 0.000 0.298 440 F C 1.885 177.590 175.800 -0.158 0.000 1.105 440 F CA 1.711 59.537 58.000 -0.290 0.000 1.239 440 F CB -0.383 38.336 39.000 -0.468 0.000 0.991 440 F HN 0.144 nan 8.300 nan 0.000 0.474 441 L N -0.364 120.728 121.223 -0.218 0.000 2.056 441 L HA -0.217 4.123 4.340 0.000 0.000 0.207 441 L C 2.510 179.270 176.870 -0.185 0.000 1.078 441 L CA 1.080 55.767 54.840 -0.254 0.000 0.749 441 L CB -0.837 41.154 42.059 -0.114 0.000 0.901 441 L HN 0.209 nan 8.230 nan 0.000 0.433 442 L N -0.512 120.626 121.223 -0.142 0.000 2.046 442 L HA -0.213 4.127 4.340 0.000 0.000 0.208 442 L C 2.367 179.247 176.870 0.017 0.000 1.077 442 L CA 1.261 56.072 54.840 -0.047 0.000 0.747 442 L CB -0.334 41.648 42.059 -0.129 0.000 0.896 442 L HN 0.268 nan 8.230 nan 0.000 0.432 443 L N -0.997 120.129 121.223 -0.162 0.000 2.375 443 L HA -0.034 4.306 4.340 0.000 0.000 0.215 443 L C 2.604 179.337 176.870 -0.227 0.000 1.108 443 L CA 0.726 55.388 54.840 -0.296 0.000 0.830 443 L CB -0.293 41.360 42.059 -0.677 0.000 0.959 443 L HN 0.302 nan 8.230 nan 0.000 0.457 444 S N -2.197 113.353 115.700 -0.251 0.000 2.489 444 S HA -0.084 4.386 4.470 0.000 0.000 0.228 444 S C 0.911 175.438 174.600 -0.121 0.000 0.995 444 S CA 0.052 58.117 58.200 -0.225 0.000 0.934 444 S CB -0.257 62.652 63.200 -0.484 0.000 0.771 444 S HN 0.247 nan 8.310 nan 0.000 0.522 445 D N 1.522 121.866 120.400 -0.094 0.000 2.483 445 D HA 0.244 4.884 4.640 0.000 0.000 0.220 445 D C 0.789 177.038 176.300 -0.084 0.000 1.173 445 D CA -0.237 53.745 54.000 -0.029 0.000 0.964 445 D CB -0.029 40.777 40.800 0.009 0.000 1.046 445 D HN 0.230 nan 8.370 nan 0.000 0.517 446 L N 2.904 123.988 121.223 -0.231 0.000 2.353 446 L HA -0.105 4.235 4.340 0.000 0.000 0.220 446 L C 2.350 179.058 176.870 -0.271 0.000 1.133 446 L CA 0.589 55.194 54.840 -0.391 0.000 0.798 446 L CB -0.011 41.565 42.059 -0.806 0.000 0.922 446 L HN 0.312 nan 8.230 nan 0.000 0.445 447 R N -0.460 119.968 120.500 -0.120 0.000 2.127 447 R HA -0.180 4.160 4.340 0.000 0.000 0.238 447 R C 1.911 178.186 176.300 -0.042 0.000 1.134 447 R CA 1.051 57.145 56.100 -0.010 0.000 0.975 447 R CB -0.197 30.149 30.300 0.077 0.000 0.865 447 R HN 0.497 nan 8.270 nan 0.000 0.447 448 Q N -0.046 119.726 119.800 -0.047 0.000 2.424 448 Q HA -0.017 4.323 4.340 0.000 0.000 0.204 448 Q C 1.806 177.652 176.000 -0.256 0.000 0.933 448 Q CA 0.263 56.045 55.803 -0.034 0.000 0.929 448 Q CB 0.248 29.080 28.738 0.156 0.000 1.037 448 Q HN 0.294 nan 8.270 nan 0.000 0.511 449 R N 1.295 121.563 120.500 -0.385 0.000 2.096 449 R HA -0.091 4.249 4.340 0.000 0.000 0.235 449 R C -0.834 174.897 176.300 -0.950 0.000 1.127 449 R CA 0.943 56.516 56.100 -0.878 0.000 0.968 449 R CB -0.583 29.128 30.300 -0.981 0.000 0.861 449 R HN 0.098 nan 8.270 nan 0.000 0.440 450 P HA -0.165 nan 4.420 nan 0.000 0.218 450 P C 0.286 177.411 177.300 -0.290 0.000 1.146 450 P CA 1.346 64.272 63.100 -0.290 0.000 0.813 450 P CB -0.053 31.570 31.700 -0.129 0.000 0.778 451 E N -1.147 118.888 120.200 -0.275 0.000 2.110 451 E HA -0.154 4.196 4.350 0.000 0.000 0.193 451 E C 1.686 178.239 176.600 -0.079 0.000 0.988 451 E CA 1.106 57.435 56.400 -0.118 0.000 0.804 451 E CB -0.405 29.300 29.700 0.009 0.000 0.745 451 E HN 0.587 nan 8.360 nan 0.000 0.458 452 W N 0.271 121.380 121.300 -0.319 0.000 2.975 452 W HA 0.300 4.960 4.660 -0.000 0.000 0.316 452 W C -0.010 176.406 176.519 -0.171 0.000 1.131 452 W CA -0.361 56.838 57.345 -0.244 0.000 1.624 452 W CB 0.291 29.528 29.460 -0.371 0.000 1.038 452 W HN -0.241 nan 8.180 nan 0.000 0.571 453 D N 2.683 122.650 120.400 -0.721 0.000 2.462 453 D HA 0.126 4.766 4.640 0.000 0.000 0.245 453 D C 1.303 177.383 176.300 -0.368 0.000 1.122 453 D CA -0.193 53.429 54.000 -0.629 0.000 0.864 453 D CB 1.735 41.770 40.800 -1.274 0.000 1.098 453 D HN 0.116 nan 8.370 nan 0.000 0.541 454 K N 2.286 122.502 120.400 -0.306 0.000 2.281 454 K HA -0.177 4.143 4.320 0.000 0.000 0.203 454 K C 0.621 177.044 176.600 -0.295 0.000 1.046 454 K CA 1.279 57.388 56.287 -0.297 0.000 0.938 454 K CB -0.251 32.069 32.500 -0.300 0.000 0.737 454 K HN 0.437 nan 8.250 nan 0.000 0.458 455 H N -1.228 117.813 119.070 -0.049 0.000 2.547 455 H HA 0.027 4.583 4.556 0.000 0.000 0.272 455 H C -0.263 175.049 175.328 -0.027 0.000 0.989 455 H CA 0.370 56.398 56.048 -0.034 0.000 1.214 455 H CB 0.014 29.773 29.762 -0.005 0.000 1.389 455 H HN 0.107 nan 8.280 nan 0.000 0.577 456 Y N 1.225 121.405 120.300 -0.200 0.000 2.700 456 Y HA 0.186 4.736 4.550 0.000 0.000 0.333 456 Y C 1.416 177.194 175.900 -0.203 0.000 1.036 456 Y CA -0.669 57.288 58.100 -0.238 0.000 1.287 456 Y CB 0.187 38.432 38.460 -0.358 0.000 1.132 456 Y HN 0.042 nan 8.280 nan 0.000 0.510 457 R N 1.340 121.778 120.500 -0.102 0.000 2.066 457 R HA -0.033 4.307 4.340 0.000 0.000 0.232 457 R C 0.057 176.309 176.300 -0.079 0.000 1.131 457 R CA 1.371 57.423 56.100 -0.080 0.000 0.955 457 R CB 0.227 30.488 30.300 -0.066 0.000 0.851 457 R HN 0.622 nan 8.270 nan 0.000 0.432 458 S N -1.577 114.049 115.700 -0.123 0.000 2.579 458 S HA 0.561 5.032 4.470 0.000 0.000 0.272 458 S C -1.058 173.463 174.600 -0.132 0.000 1.141 458 S CA -1.032 57.108 58.200 -0.100 0.000 0.843 458 S CB 2.629 65.782 63.200 -0.079 0.000 1.122 458 S HN -0.096 nan 8.310 nan 0.000 0.468 459 V N 1.167 121.047 119.914 -0.056 0.000 2.668 459 V HA 0.624 4.744 4.120 0.000 0.000 0.304 459 V C -0.855 175.280 176.094 0.067 0.000 1.071 459 V CA -0.398 61.894 62.300 -0.013 0.000 0.894 459 V CB 1.641 33.471 31.823 0.011 0.000 1.008 459 V HN 1.017 nan 8.190 nan 0.000 0.425 460 E N 3.075 123.348 120.200 0.122 0.000 2.224 460 E HA 0.518 4.869 4.350 0.000 0.000 0.265 460 E C -1.448 175.257 176.600 0.175 0.000 0.878 460 E CA -0.965 55.522 56.400 0.145 0.000 0.759 460 E CB 2.067 31.856 29.700 0.149 0.000 1.164 460 E HN 0.575 nan 8.360 nan 0.000 0.414 461 L N 6.025 127.302 121.223 0.089 0.000 2.369 461 L HA 0.116 4.456 4.340 0.000 0.000 0.279 461 L C 0.160 176.939 176.870 -0.151 0.000 1.108 461 L CA 0.513 55.265 54.840 -0.147 0.000 0.852 461 L CB 1.020 42.986 42.059 -0.155 0.000 1.169 461 L HN 0.619 nan 8.230 nan 0.000 0.452 462 V N 3.744 123.511 119.914 -0.246 0.000 2.331 462 V HA 0.040 4.160 4.120 0.000 0.000 0.242 462 V C 0.729 176.681 176.094 -0.237 0.000 1.034 462 V CA 0.998 63.150 62.300 -0.246 0.000 1.027 462 V CB -0.397 31.158 31.823 -0.447 0.000 0.667 462 V HN 0.880 nan 8.190 nan 0.000 0.457 463 Q N -0.029 119.580 119.800 -0.319 0.000 2.296 463 Q HA 0.317 4.657 4.340 0.000 0.000 0.254 463 Q C -1.090 174.745 176.000 -0.276 0.000 0.936 463 Q CA -0.437 55.210 55.803 -0.260 0.000 0.834 463 Q CB 1.773 30.331 28.738 -0.301 0.000 1.340 463 Q HN 0.377 nan 8.270 nan 0.000 0.428 464 Q N 2.705 122.396 119.800 -0.182 0.000 2.307 464 Q HA 0.165 4.505 4.340 0.000 0.000 0.261 464 Q C -0.287 175.665 176.000 -0.079 0.000 1.051 464 Q CA 0.314 56.032 55.803 -0.141 0.000 0.911 464 Q CB 1.153 29.840 28.738 -0.085 0.000 1.227 464 Q HN 0.662 nan 8.270 nan 0.000 0.418 465 V N 3.294 123.169 119.914 -0.065 0.000 2.379 465 V HA 0.055 4.175 4.120 0.000 0.000 0.243 465 V C 0.211 176.345 176.094 0.067 0.000 1.035 465 V CA 1.736 64.062 62.300 0.042 0.000 1.035 465 V CB -0.537 31.351 31.823 0.108 0.000 0.673 465 V HN 0.972 nan 8.190 nan 0.000 0.457 466 D N -2.976 117.452 120.400 0.046 0.000 2.851 466 D HA 0.103 4.743 4.640 0.000 0.000 0.339 466 D C 0.736 177.058 176.300 0.036 0.000 1.347 466 D CA -0.387 53.641 54.000 0.048 0.000 0.888 466 D CB 0.588 41.428 40.800 0.067 0.000 1.431 466 D HN -0.067 nan 8.370 nan 0.000 0.509 467 E N -0.992 119.232 120.200 0.041 0.000 2.147 467 E HA -0.230 4.120 4.350 0.000 0.000 0.199 467 E C 0.045 176.674 176.600 0.047 0.000 1.005 467 E CA 1.773 58.197 56.400 0.041 0.000 0.810 467 E CB 0.021 29.750 29.700 0.049 0.000 0.736 467 E HN 0.370 nan 8.360 nan 0.000 0.460 468 D N 0.045 120.483 120.400 0.064 0.000 2.501 468 D HA 0.137 4.777 4.640 0.000 0.000 0.224 468 D C -0.783 175.564 176.300 0.077 0.000 1.202 468 D CA 0.137 54.184 54.000 0.078 0.000 0.829 468 D CB 0.444 41.314 40.800 0.117 0.000 1.023 468 D HN 0.090 nan 8.370 nan 0.000 0.499 469 D N 0.655 121.091 120.400 0.060 0.000 2.934 469 D HA 0.590 5.230 4.640 0.000 0.000 0.230 469 D C -0.812 175.480 176.300 -0.013 0.000 1.204 469 D CA -0.465 53.569 54.000 0.057 0.000 0.873 469 D CB 2.825 43.687 40.800 0.102 0.000 1.645 469 D HN -0.060 nan 8.370 nan 0.000 0.502 470 A N 1.922 124.706 122.820 -0.060 0.000 2.574 470 A HA 0.680 5.000 4.320 0.000 0.000 0.297 470 A C -1.236 176.141 177.584 -0.344 0.000 1.062 470 A CA -0.647 51.235 52.037 -0.259 0.000 0.686 470 A CB 1.253 20.026 19.000 -0.378 0.000 1.285 470 A HN 0.498 nan 8.150 nan 0.000 0.403 471 I N 1.421 121.683 120.570 -0.513 0.000 2.359 471 I HA 0.457 4.627 4.170 0.000 0.000 0.294 471 I C -1.187 174.632 176.117 -0.496 0.000 0.987 471 I CA -0.382 60.646 61.300 -0.452 0.000 1.225 471 I CB 1.167 38.813 38.000 -0.591 0.000 1.366 471 I HN 0.634 nan 8.210 nan 0.000 0.466 472 Y N 3.698 123.919 120.300 -0.131 0.000 2.485 472 Y HA 0.349 4.899 4.550 0.000 0.000 0.345 472 Y C 0.032 175.919 175.900 -0.022 0.000 0.998 472 Y CA -0.702 57.358 58.100 -0.066 0.000 1.059 472 Y CB 1.521 39.966 38.460 -0.026 0.000 1.234 472 Y HN 0.473 nan 8.280 nan 0.000 0.461 473 H N 2.899 121.997 119.070 0.048 0.000 2.594 473 H HA 0.596 5.152 4.556 0.000 0.000 0.304 473 H C -1.481 173.843 175.328 -0.006 0.000 1.068 473 H CA -0.519 55.532 56.048 0.004 0.000 1.308 473 H CB 0.787 30.552 29.762 0.005 0.000 1.409 473 H HN 0.469 nan 8.280 nan 0.000 0.460 474 V N 5.113 124.863 119.914 -0.274 0.000 2.555 474 V HA 0.220 4.340 4.120 0.000 0.000 0.302 474 V C 0.355 176.159 176.094 -0.484 0.000 1.038 474 V CA -0.720 61.351 62.300 -0.382 0.000 0.887 474 V CB 1.798 33.364 31.823 -0.428 0.000 0.991 474 V HN 0.917 nan 8.190 nan 0.000 0.434 475 T N 0.744 114.997 114.554 -0.503 0.000 2.918 475 T HA 0.766 5.116 4.350 0.000 0.000 0.286 475 T C -0.424 174.119 174.700 -0.263 0.000 1.026 475 T CA -0.709 61.111 62.100 -0.467 0.000 1.031 475 T CB 1.862 70.376 68.868 -0.590 0.000 1.046 475 T HN 0.665 nan 8.240 nan 0.000 0.479 476 S N 2.051 117.676 115.700 -0.125 0.000 2.548 476 S HA 0.661 5.131 4.470 0.000 0.000 0.276 476 S C -3.003 171.603 174.600 0.010 0.000 1.129 476 S CA -1.451 56.725 58.200 -0.041 0.000 0.931 476 S CB 1.281 64.530 63.200 0.082 0.000 1.068 476 S HN 0.631 nan 8.310 nan 0.000 0.480 477 P HA 0.226 nan 4.420 nan 0.000 0.268 477 P C -0.911 176.411 177.300 0.036 0.000 1.205 477 P CA -0.155 62.957 63.100 0.019 0.000 0.771 477 P CB 0.289 31.984 31.700 -0.009 0.000 0.858 478 A N 3.620 126.480 122.820 0.066 0.000 2.511 478 A HA 0.440 4.760 4.320 0.000 0.000 0.242 478 A C -0.235 177.408 177.584 0.097 0.000 1.069 478 A CA 0.404 52.512 52.037 0.119 0.000 0.763 478 A CB -0.869 18.220 19.000 0.147 0.000 1.001 478 A HN 0.517 nan 8.150 nan 0.000 0.498 479 L N -0.537 120.776 121.223 0.151 0.000 2.493 479 L HA 0.803 5.143 4.340 0.000 0.000 0.265 479 L C 0.332 177.227 176.870 0.042 0.000 0.954 479 L CA 0.175 55.041 54.840 0.043 0.000 0.844 479 L CB 1.225 43.206 42.059 -0.130 0.000 1.302 479 L HN 1.666 nan 8.230 nan 0.000 0.405 480 G N 0.485 109.252 108.800 -0.054 0.000 2.467 480 G HA2 0.365 4.325 3.960 0.000 0.000 0.242 480 G HA3 0.365 4.325 3.960 0.000 0.000 0.242 480 G C 0.799 175.430 174.900 -0.449 0.000 1.127 480 G CA 0.191 45.191 45.100 -0.166 0.000 0.924 480 G HN 2.192 nan 8.290 nan 0.000 0.499 481 G N -1.251 107.387 108.800 -0.270 0.000 2.199 481 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 481 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 481 G C 0.336 175.127 174.900 -0.181 0.000 0.982 481 G CA 0.996 45.965 45.100 -0.219 0.000 0.632 481 G HN 1.571 nan 8.290 nan 0.000 0.529 482 H N 0.554 119.638 119.070 0.022 0.000 2.652 482 H HA 0.477 5.033 4.556 0.000 0.000 0.349 482 H C 1.473 176.808 175.328 0.011 0.000 1.099 482 H CA 0.697 56.755 56.048 0.016 0.000 1.417 482 H CB 1.116 30.889 29.762 0.019 0.000 1.457 482 H HN 0.243 nan 8.280 nan 0.000 0.568 483 T N 0.168 114.799 114.554 0.128 0.000 3.264 483 T HA 0.274 4.624 4.350 0.000 0.000 0.257 483 T C 0.173 174.900 174.700 0.046 0.000 0.976 483 T CA -0.614 61.525 62.100 0.065 0.000 0.908 483 T CB -0.344 68.545 68.868 0.035 0.000 1.082 483 T HN 0.441 nan 8.240 nan 0.000 0.567 484 K N 1.459 121.898 120.400 0.065 0.000 2.523 484 K HA 0.511 4.831 4.320 0.000 0.000 0.257 484 K C -3.223 173.412 176.600 0.058 0.000 0.932 484 K CA -2.171 54.130 56.287 0.024 0.000 0.812 484 K CB 2.561 35.053 32.500 -0.013 0.000 1.326 484 K HN -0.015 nan 8.250 nan 0.000 0.433 485 P HA 0.126 nan 4.420 nan 0.000 0.276 485 P C -1.058 176.343 177.300 0.169 0.000 1.252 485 P CA -0.505 62.691 63.100 0.159 0.000 0.802 485 P CB 0.625 32.485 31.700 0.266 0.000 1.035 486 Q N 0.512 120.337 119.800 0.043 0.000 2.214 486 Q HA 0.428 4.768 4.340 0.000 0.000 0.251 486 Q C -0.379 175.457 176.000 -0.272 0.000 0.936 486 Q CA -0.568 55.158 55.803 -0.128 0.000 0.894 486 Q CB 1.001 29.623 28.738 -0.194 0.000 1.252 486 Q HN 0.510 nan 8.270 nan 0.000 0.448 487 D N 0.232 120.353 120.400 -0.466 0.000 2.490 487 D HA 0.558 5.198 4.640 0.000 0.000 0.232 487 D C -1.178 174.725 176.300 -0.662 0.000 1.053 487 D CA -0.585 53.105 54.000 -0.517 0.000 0.914 487 D CB 1.078 41.555 40.800 -0.540 0.000 1.431 487 D HN 0.344 nan 8.370 nan 0.000 0.483 488 F N -0.575 119.274 119.950 -0.168 0.000 2.588 488 F HA 0.459 4.986 4.527 0.000 0.000 0.310 488 F C -0.390 175.426 175.800 0.026 0.000 1.082 488 F CA -1.198 56.760 58.000 -0.070 0.000 0.929 488 F CB 2.585 41.508 39.000 -0.127 0.000 1.254 488 F HN 0.048 nan 8.300 nan 0.000 0.455 489 V N 4.416 124.458 119.914 0.215 0.000 2.334 489 V HA 0.464 4.584 4.120 0.000 0.000 0.281 489 V C -0.276 175.877 176.094 0.098 0.000 1.016 489 V CA -0.479 61.901 62.300 0.133 0.000 0.832 489 V CB 1.202 33.056 31.823 0.052 0.000 0.999 489 V HN 0.550 nan 8.190 nan 0.000 0.439 490 I N 5.382 126.004 120.570 0.088 0.000 2.465 490 I HA 0.399 4.569 4.170 0.000 0.000 0.291 490 I C -0.675 175.479 176.117 0.062 0.000 1.014 490 I CA -0.855 60.495 61.300 0.084 0.000 1.093 490 I CB 2.185 40.237 38.000 0.088 0.000 1.267 490 I HN 0.433 nan 8.210 nan 0.000 0.431 491 L N 7.122 128.365 121.223 0.033 0.000 2.281 491 L HA 0.653 4.993 4.340 0.000 0.000 0.285 491 L C -0.034 176.884 176.870 0.080 0.000 1.074 491 L CA 0.195 55.043 54.840 0.013 0.000 0.817 491 L CB 0.818 42.905 42.059 0.047 0.000 1.168 491 L HN 0.671 nan 8.230 nan 0.000 0.434 492 A N 3.869 126.766 122.820 0.129 0.000 2.288 492 A HA 0.798 5.119 4.320 0.000 0.000 0.320 492 A C -0.473 177.182 177.584 0.118 0.000 1.217 492 A CA -0.449 51.681 52.037 0.154 0.000 0.840 492 A CB 0.755 19.915 19.000 0.267 0.000 1.179 492 A HN 0.689 nan 8.150 nan 0.000 0.504 493 S N 1.510 117.266 115.700 0.094 0.000 2.605 493 S HA 0.601 5.071 4.470 0.000 0.000 0.308 493 S C -0.276 174.387 174.600 0.105 0.000 1.113 493 S CA -0.749 57.505 58.200 0.089 0.000 1.049 493 S CB 1.203 64.441 63.200 0.063 0.000 1.001 493 S HN 0.881 nan 8.310 nan 0.000 0.480 494 R N 2.021 122.602 120.500 0.135 0.000 2.711 494 R HA 0.756 5.096 4.340 0.000 0.000 0.284 494 R C -1.126 175.352 176.300 0.296 0.000 0.968 494 R CA -1.074 55.166 56.100 0.235 0.000 0.924 494 R CB 1.233 31.617 30.300 0.140 0.000 1.162 494 R HN 0.324 nan 8.270 nan 0.000 0.465 495 R N 2.171 122.870 120.500 0.332 0.000 2.564 495 R HA 0.259 4.599 4.340 0.000 0.000 0.284 495 R C -1.186 175.040 176.300 -0.124 0.000 1.031 495 R CA -0.979 55.202 56.100 0.134 0.000 0.904 495 R CB 2.151 32.459 30.300 0.013 0.000 1.199 495 R HN 0.731 nan 8.270 nan 0.000 0.443 496 K N 3.821 124.091 120.400 -0.216 0.000 2.298 496 K HA 0.301 4.621 4.320 0.000 0.000 0.280 496 K C -1.911 174.389 176.600 -0.501 0.000 1.032 496 K CA -1.139 54.807 56.287 -0.568 0.000 0.958 496 K CB 0.735 33.081 32.500 -0.257 0.000 0.978 496 K HN 0.264 nan 8.250 nan 0.000 0.472 497 P HA 0.100 nan 4.420 nan 0.000 0.281 497 P C -0.339 176.772 177.300 -0.314 0.000 1.264 497 P CA -0.796 62.030 63.100 -0.458 0.000 0.824 497 P CB 0.899 32.282 31.700 -0.527 0.000 1.092 498 C N 2.077 121.260 119.300 -0.196 0.000 2.692 498 C HA -0.018 4.443 4.460 0.000 0.000 0.409 498 C C 1.226 176.130 174.990 -0.144 0.000 1.284 498 C CA 0.252 59.189 59.018 -0.134 0.000 1.909 498 C CB -1.266 26.422 27.740 -0.087 0.000 2.713 498 C HN 0.661 nan 8.230 nan 0.000 0.649 499 D N 2.936 123.276 120.400 -0.100 0.000 3.038 499 D HA 0.028 4.669 4.640 0.000 0.000 0.243 499 D C 0.473 176.746 176.300 -0.045 0.000 1.245 499 D CA -0.016 53.938 54.000 -0.078 0.000 0.871 499 D CB -0.785 39.985 40.800 -0.051 0.000 1.089 499 D HN 0.739 nan 8.370 nan 0.000 0.464 500 N N -0.721 117.953 118.700 -0.044 0.000 2.204 500 N HA 0.179 4.919 4.740 0.000 0.000 0.219 500 N C 1.336 176.848 175.510 0.003 0.000 1.151 500 N CA -0.018 53.021 53.050 -0.018 0.000 0.867 500 N CB 0.555 39.031 38.487 -0.019 0.000 1.043 500 N HN 0.283 nan 8.380 nan 0.000 0.516 501 G N -0.283 108.523 108.800 0.010 0.000 2.195 501 G HA2 -0.241 3.719 3.960 0.000 0.000 0.224 501 G HA3 -0.241 3.719 3.960 0.000 0.000 0.224 501 G C -0.584 174.385 174.900 0.116 0.000 0.990 501 G CA -0.075 45.067 45.100 0.069 0.000 0.639 501 G HN 0.410 nan 8.290 nan 0.000 0.514 502 D N 2.482 122.895 120.400 0.022 0.000 2.419 502 D HA 0.416 5.056 4.640 0.000 0.000 0.236 502 D C -1.509 174.702 176.300 -0.149 0.000 1.165 502 D CA -0.291 53.695 54.000 -0.024 0.000 0.882 502 D CB 0.965 41.703 40.800 -0.104 0.000 1.201 502 D HN 0.282 nan 8.370 nan 0.000 0.443 503 P HA 0.155 nan 4.420 nan 0.000 0.279 503 P C -0.750 176.252 177.300 -0.495 0.000 1.252 503 P CA -0.455 62.256 63.100 -0.648 0.000 0.811 503 P CB 0.397 31.315 31.700 -1.302 0.000 1.035 504 Y N -0.294 119.731 120.300 -0.458 0.000 2.497 504 Y HA 0.244 4.794 4.550 0.000 0.000 0.334 504 Y C 0.835 176.566 175.900 -0.282 0.000 1.199 504 Y CA 0.406 58.233 58.100 -0.456 0.000 1.425 504 Y CB 0.481 38.630 38.460 -0.518 0.000 1.291 504 Y HN 0.003 nan 8.280 nan 0.000 0.562 505 V N 5.294 125.214 119.914 0.010 0.000 2.638 505 V HA 0.408 4.529 4.120 0.000 0.000 0.306 505 V C -0.498 175.737 176.094 0.235 0.000 1.052 505 V CA -0.971 61.357 62.300 0.046 0.000 0.885 505 V CB 1.859 33.642 31.823 -0.066 0.000 0.999 505 V HN 0.518 nan 8.190 nan 0.000 0.424 506 I N 4.123 124.825 120.570 0.221 0.000 2.466 506 I HA 0.690 4.860 4.170 0.000 0.000 0.279 506 I C 0.209 176.409 176.117 0.138 0.000 1.033 506 I CA -0.385 61.050 61.300 0.226 0.000 1.123 506 I CB 1.595 39.772 38.000 0.296 0.000 1.237 506 I HN 0.666 nan 8.210 nan 0.000 0.460 507 A N 7.823 130.684 122.820 0.068 0.000 2.317 507 A HA 0.924 5.244 4.320 0.000 0.000 0.327 507 A C -0.713 176.878 177.584 0.011 0.000 1.178 507 A CA -0.434 51.599 52.037 -0.006 0.000 0.817 507 A CB 0.854 19.823 19.000 -0.052 0.000 1.189 507 A HN 0.688 nan 8.150 nan 0.000 0.489 508 L N 2.439 123.649 121.223 -0.022 0.000 2.362 508 L HA 0.836 5.176 4.340 0.000 0.000 0.275 508 L C -0.109 176.742 176.870 -0.031 0.000 0.998 508 L CA -0.837 54.002 54.840 -0.003 0.000 0.820 508 L CB 2.047 44.107 42.059 0.002 0.000 1.270 508 L HN 0.996 nan 8.230 nan 0.000 0.415 509 R N 0.759 121.259 120.500 -0.001 0.000 2.643 509 R HA 0.578 4.918 4.340 0.000 0.000 0.269 509 R C -1.319 175.005 176.300 0.039 0.000 1.037 509 R CA -0.565 55.534 56.100 -0.000 0.000 0.894 509 R CB 1.465 31.759 30.300 -0.011 0.000 1.238 509 R HN 0.370 nan 8.270 nan 0.000 0.459 510 S N 1.072 116.804 115.700 0.054 0.000 2.549 510 S HA 0.453 4.923 4.470 0.000 0.000 0.279 510 S C -0.080 174.574 174.600 0.089 0.000 1.321 510 S CA -0.247 58.005 58.200 0.087 0.000 1.054 510 S CB 0.887 64.155 63.200 0.113 0.000 0.899 510 S HN 0.585 nan 8.310 nan 0.000 0.497 511 V N 0.978 120.946 119.914 0.090 0.000 2.914 511 V HA 0.902 5.022 4.120 0.000 0.000 0.314 511 V C -0.129 176.026 176.094 0.101 0.000 1.084 511 V CA -1.035 61.337 62.300 0.121 0.000 0.963 511 V CB 1.676 33.598 31.823 0.166 0.000 1.025 511 V HN 0.825 nan 8.190 nan 0.000 0.432 512 T N 1.864 116.496 114.554 0.129 0.000 2.824 512 T HA 0.809 5.160 4.350 0.000 0.000 0.280 512 T C -0.618 174.167 174.700 0.141 0.000 0.995 512 T CA -0.601 61.564 62.100 0.109 0.000 1.009 512 T CB 1.220 70.144 68.868 0.093 0.000 0.955 512 T HN 0.760 nan 8.240 nan 0.000 0.452 513 L N 3.791 125.082 121.223 0.113 0.000 2.386 513 L HA 0.407 4.747 4.340 0.000 0.000 0.271 513 L C -1.720 175.223 176.870 0.121 0.000 0.993 513 L CA -2.720 52.202 54.840 0.136 0.000 0.819 513 L CB 2.531 44.645 42.059 0.092 0.000 1.294 513 L HN 0.387 nan 8.230 nan 0.000 0.414 514 P HA -0.158 nan 4.420 nan 0.000 0.218 514 P C 1.329 178.661 177.300 0.054 0.000 1.146 514 P CA 1.292 64.437 63.100 0.074 0.000 0.813 514 P CB 0.113 31.854 31.700 0.068 0.000 0.778 515 T N -5.965 108.637 114.554 0.079 0.000 3.054 515 T HA -0.033 4.317 4.350 0.000 0.000 0.259 515 T C 0.908 175.529 174.700 -0.133 0.000 1.092 515 T CA 0.725 62.824 62.100 -0.002 0.000 1.121 515 T CB -0.771 68.114 68.868 0.028 0.000 0.912 515 T HN 0.145 nan 8.240 nan 0.000 0.489 516 H N 1.213 120.250 119.070 -0.055 0.000 2.507 516 H HA 0.485 5.041 4.556 0.000 0.000 0.271 516 H C 0.378 175.662 175.328 -0.075 0.000 1.224 516 H CA -0.648 55.340 56.048 -0.102 0.000 1.000 516 H CB 0.106 29.784 29.762 -0.140 0.000 1.663 516 H HN 0.246 nan 8.280 nan 0.000 0.548 517 R N 0.880 121.383 120.500 0.005 0.000 2.652 517 R HA 0.099 4.439 4.340 0.000 0.000 0.271 517 R C 0.482 176.779 176.300 -0.005 0.000 1.129 517 R CA -0.544 55.561 56.100 0.008 0.000 1.200 517 R CB 0.707 31.010 30.300 0.004 0.000 1.146 517 R HN 0.566 nan 8.270 nan 0.000 0.581 518 E N 0.458 120.661 120.200 0.006 0.000 2.390 518 E HA 0.093 4.444 4.350 0.000 0.000 0.261 518 E C -0.789 175.818 176.600 0.012 0.000 1.076 518 E CA -0.413 55.997 56.400 0.017 0.000 0.905 518 E CB 0.927 30.632 29.700 0.009 0.000 0.984 518 E HN 0.622 nan 8.360 nan 0.000 0.427 519 T N -1.049 113.525 114.554 0.034 0.000 2.916 519 T HA 0.362 4.712 4.350 0.000 0.000 0.292 519 T C -1.904 172.795 174.700 -0.002 0.000 1.064 519 T CA -1.878 60.228 62.100 0.010 0.000 1.011 519 T CB 1.541 70.415 68.868 0.010 0.000 1.152 519 T HN 0.353 nan 8.240 nan 0.000 0.510 520 P HA -0.079 nan 4.420 nan 0.000 0.221 520 P C 1.126 178.365 177.300 -0.103 0.000 1.145 520 P CA 0.871 63.941 63.100 -0.051 0.000 0.795 520 P CB 0.217 31.888 31.700 -0.049 0.000 0.775 521 E N -1.201 118.900 120.200 -0.165 0.000 2.160 521 E HA -0.153 4.197 4.350 0.000 0.000 0.195 521 E C -0.249 175.983 176.600 -0.613 0.000 0.991 521 E CA 0.858 57.014 56.400 -0.406 0.000 0.810 521 E CB -0.004 29.393 29.700 -0.505 0.000 0.742 521 E HN 0.267 nan 8.360 nan 0.000 0.466 522 Y N -0.909 119.375 120.300 -0.027 0.000 2.524 522 Y HA 0.384 4.934 4.550 0.000 0.000 0.347 522 Y C -0.391 175.458 175.900 -0.085 0.000 1.005 522 Y CA -1.038 57.031 58.100 -0.053 0.000 1.025 522 Y CB 1.370 39.806 38.460 -0.040 0.000 1.275 522 Y HN -0.278 nan 8.280 nan 0.000 0.460 523 R N 1.636 122.164 120.500 0.048 0.000 2.351 523 R HA 0.231 4.572 4.340 0.000 0.000 0.318 523 R C -0.169 176.049 176.300 -0.137 0.000 1.055 523 R CA -0.518 55.542 56.100 -0.067 0.000 0.968 523 R CB 0.334 30.545 30.300 -0.149 0.000 0.974 523 R HN 0.393 nan 8.270 nan 0.000 0.439 524 R N 2.458 122.886 120.500 -0.121 0.000 2.351 524 R HA 0.152 4.492 4.340 0.000 0.000 0.318 524 R C -0.304 175.826 176.300 -0.283 0.000 1.055 524 R CA 0.146 56.130 56.100 -0.193 0.000 0.968 524 R CB 0.449 30.697 30.300 -0.087 0.000 0.974 524 R HN 0.726 nan 8.270 nan 0.000 0.439 525 G N 2.465 110.918 108.800 -0.578 0.000 2.552 525 G HA2 0.540 4.500 3.960 0.000 0.000 0.324 525 G HA3 0.540 4.500 3.960 0.000 0.000 0.324 525 G C -1.127 173.624 174.900 -0.248 0.000 1.217 525 G CA -0.588 44.202 45.100 -0.517 0.000 0.989 525 G HN 0.613 nan 8.290 nan 0.000 0.490 526 E N -1.227 119.021 120.200 0.081 0.000 2.340 526 E HA 0.524 4.874 4.350 0.000 0.000 0.273 526 E C -1.298 175.458 176.600 0.260 0.000 0.891 526 E CA -0.656 55.864 56.400 0.200 0.000 0.757 526 E CB 2.617 32.374 29.700 0.094 0.000 1.231 526 E HN 0.348 nan 8.360 nan 0.000 0.439 527 T N 1.532 116.195 114.554 0.181 0.000 2.861 527 T HA 0.257 4.607 4.350 0.000 0.000 0.287 527 T C -0.043 174.641 174.700 -0.027 0.000 1.003 527 T CA -0.483 61.638 62.100 0.034 0.000 0.977 527 T CB 1.184 70.018 68.868 -0.057 0.000 0.996 527 T HN 0.386 nan 8.240 nan 0.000 0.448 528 L N 4.297 125.454 121.223 -0.110 0.000 2.145 528 L HA 0.539 4.879 4.340 0.000 0.000 0.201 528 L C 0.575 177.369 176.870 -0.125 0.000 1.075 528 L CA 1.097 55.856 54.840 -0.136 0.000 0.773 528 L CB 0.283 42.173 42.059 -0.282 0.000 0.936 528 L HN 0.737 nan 8.230 nan 0.000 0.451 529 C N 0.093 119.297 119.300 -0.161 0.000 2.968 529 C HA 0.692 5.152 4.460 0.000 0.000 0.389 529 C C -0.610 174.260 174.990 -0.201 0.000 1.068 529 C CA -0.454 58.469 59.018 -0.158 0.000 1.272 529 C CB -0.215 27.434 27.740 -0.152 0.000 1.711 529 C HN 0.468 nan 8.230 nan 0.000 0.501 530 S N 2.690 118.265 115.700 -0.208 0.000 2.697 530 S HA 1.064 5.534 4.470 0.000 0.000 0.289 530 S C 0.021 174.439 174.600 -0.304 0.000 1.149 530 S CA 0.231 58.241 58.200 -0.317 0.000 0.850 530 S CB 1.809 64.842 63.200 -0.279 0.000 1.151 530 S HN 2.092 nan 8.310 nan 0.000 0.491 531 G N 0.211 108.702 108.800 -0.515 0.000 2.293 531 G HA2 0.243 4.203 3.960 0.000 0.000 0.282 531 G HA3 0.243 4.203 3.960 0.000 0.000 0.282 531 G C -2.128 172.518 174.900 -0.423 0.000 1.299 531 G CA -0.964 43.913 45.100 -0.372 0.000 1.018 531 G HN 0.485 nan 8.290 nan 0.000 0.478 532 F N 0.010 120.015 119.950 0.090 0.000 2.469 532 F HA 0.663 5.190 4.527 0.000 0.000 0.332 532 F C 0.677 176.493 175.800 0.027 0.000 1.103 532 F CA -0.668 57.417 58.000 0.141 0.000 0.979 532 F CB 2.146 41.249 39.000 0.171 0.000 1.137 532 F HN 0.549 nan 8.300 nan 0.000 0.463 533 C N 3.640 123.031 119.300 0.152 0.000 2.456 533 C HA 0.813 5.273 4.460 0.000 0.000 0.325 533 C C -0.478 174.353 174.990 -0.264 0.000 1.217 533 C CA -1.128 57.751 59.018 -0.232 0.000 1.687 533 C CB 1.047 28.412 27.740 -0.626 0.000 2.270 533 C HN 0.637 nan 8.230 nan 0.000 0.499 534 L N 2.411 123.409 121.223 -0.375 0.000 2.406 534 L HA 0.526 4.866 4.340 0.000 0.000 0.272 534 L C -0.884 175.881 176.870 -0.176 0.000 0.980 534 L CA -0.324 54.443 54.840 -0.123 0.000 0.831 534 L CB 1.067 43.119 42.059 -0.011 0.000 1.253 534 L HN 0.603 nan 8.230 nan 0.000 0.406 535 W N 2.660 124.024 121.300 0.106 0.000 2.529 535 W HA 0.464 5.124 4.660 0.000 0.000 0.321 535 W C 0.204 176.761 176.519 0.064 0.000 1.047 535 W CA -0.786 56.606 57.345 0.079 0.000 1.216 535 W CB 2.104 31.589 29.460 0.040 0.000 1.357 535 W HN 0.543 nan 8.180 nan 0.000 0.489 536 R N 2.522 123.181 120.500 0.265 0.000 2.449 536 R HA 0.025 4.365 4.340 0.000 0.000 0.296 536 R C 0.607 176.989 176.300 0.135 0.000 1.047 536 R CA 0.785 56.982 56.100 0.161 0.000 1.018 536 R CB 0.717 31.099 30.300 0.138 0.000 0.962 536 R HN 0.492 nan 8.270 nan 0.000 0.428 537 E N 3.026 123.273 120.200 0.078 0.000 2.562 537 E HA 0.201 4.551 4.350 0.000 0.000 0.214 537 E C 0.279 176.884 176.600 0.008 0.000 0.979 537 E CA 0.299 56.723 56.400 0.040 0.000 1.002 537 E CB 1.493 31.204 29.700 0.020 0.000 1.048 537 E HN 0.918 nan 8.360 nan 0.000 0.488 538 G N 1.038 109.843 108.800 0.007 0.000 2.337 538 G HA2 -0.037 3.923 3.960 0.000 0.000 0.298 538 G HA3 -0.037 3.923 3.960 0.000 0.000 0.298 538 G C -1.780 173.115 174.900 -0.008 0.000 1.335 538 G CA -1.020 44.077 45.100 -0.005 0.000 0.875 538 G HN -0.120 nan 8.290 nan 0.000 0.579 539 D N 1.546 121.942 120.400 -0.007 0.000 2.417 539 D HA 0.364 5.004 4.640 0.000 0.000 0.250 539 D C 0.712 177.003 176.300 -0.015 0.000 1.166 539 D CA 0.725 54.722 54.000 -0.005 0.000 0.881 539 D CB 0.801 41.602 40.800 0.001 0.000 1.164 539 D HN 0.448 nan 8.370 nan 0.000 0.467 540 Q N 0.575 120.365 119.800 -0.017 0.000 2.475 540 Q HA -0.217 4.123 4.340 0.000 0.000 0.280 540 Q C -0.767 175.197 176.000 -0.059 0.000 1.234 540 Q CA 0.767 56.558 55.803 -0.021 0.000 0.873 540 Q CB -1.493 27.250 28.738 0.008 0.000 1.256 540 Q HN 0.550 nan 8.270 nan 0.000 0.475 541 L N 0.241 121.416 121.223 -0.079 0.000 2.438 541 L HA 0.506 4.846 4.340 0.000 0.000 0.270 541 L C -0.284 176.551 176.870 -0.059 0.000 0.972 541 L CA -0.315 54.442 54.840 -0.138 0.000 0.831 541 L CB 2.354 44.309 42.059 -0.173 0.000 1.273 541 L HN -0.061 nan 8.230 nan 0.000 0.405 542 T N 2.194 116.719 114.554 -0.048 0.000 2.886 542 T HA 0.264 4.614 4.350 0.000 0.000 0.292 542 T C -0.638 174.103 174.700 0.068 0.000 1.012 542 T CA -0.649 61.465 62.100 0.023 0.000 0.982 542 T CB 2.421 71.285 68.868 -0.006 0.000 1.018 542 T HN 0.377 nan 8.240 nan 0.000 0.451 543 K N 2.823 123.330 120.400 0.177 0.000 2.285 543 K HA 0.523 4.843 4.320 0.000 0.000 0.286 543 K C -1.013 175.798 176.600 0.351 0.000 1.072 543 K CA -0.431 56.009 56.287 0.255 0.000 0.913 543 K CB 0.379 33.047 32.500 0.280 0.000 1.067 543 K HN 0.331 nan 8.250 nan 0.000 0.479 544 V N 3.497 123.576 119.914 0.274 0.000 2.384 544 V HA 0.304 4.424 4.120 0.000 0.000 0.287 544 V C -0.570 175.818 176.094 0.491 0.000 1.020 544 V CA -0.662 61.809 62.300 0.286 0.000 0.850 544 V CB 1.582 33.448 31.823 0.071 0.000 0.987 544 V HN 0.781 nan 8.190 nan 0.000 0.436 545 S N 3.608 119.639 115.700 0.553 0.000 2.521 545 S HA 0.653 5.123 4.470 0.000 0.000 0.295 545 S C -1.389 173.484 174.600 0.455 0.000 1.098 545 S CA -0.495 58.013 58.200 0.513 0.000 0.999 545 S CB 1.582 65.064 63.200 0.470 0.000 1.034 545 S HN 0.668 nan 8.310 nan 0.000 0.483 546 Y N 2.732 123.081 120.300 0.081 0.000 2.352 546 Y HA 0.640 5.190 4.550 0.000 0.000 0.339 546 Y C -1.723 173.903 175.900 -0.456 0.000 0.992 546 Y CA -0.790 57.179 58.100 -0.218 0.000 1.100 546 Y CB 0.681 39.007 38.460 -0.223 0.000 1.192 546 Y HN 0.654 nan 8.280 nan 0.000 0.458 547 Y N 4.310 123.891 120.300 -1.198 0.000 2.468 547 Y HA 0.413 4.963 4.550 0.000 0.000 0.342 547 Y C -0.242 174.877 175.900 -1.301 0.000 1.021 547 Y CA -0.924 56.603 58.100 -0.955 0.000 1.079 547 Y CB 1.797 39.923 38.460 -0.556 0.000 1.226 547 Y HN 0.622 nan 8.280 nan 0.000 0.460 548 N N 2.570 120.730 118.700 -0.900 0.000 2.558 548 N HA 0.075 4.815 4.740 0.000 0.000 0.285 548 N C -0.136 175.150 175.510 -0.373 0.000 1.112 548 N CA -0.140 52.487 53.050 -0.704 0.000 0.857 548 N CB 1.772 39.762 38.487 -0.829 0.000 1.376 548 N HN 0.956 nan 8.380 nan 0.000 0.526 549 Q N 2.667 122.333 119.800 -0.224 0.000 2.020 549 Q HA 0.185 4.525 4.340 0.000 0.000 0.198 549 Q C -0.424 175.434 176.000 -0.236 0.000 0.974 549 Q CA 1.043 56.752 55.803 -0.157 0.000 0.829 549 Q CB 0.194 28.823 28.738 -0.182 0.000 0.894 549 Q HN 0.620 nan 8.270 nan 0.000 0.433 550 A N -0.197 122.432 122.820 -0.318 0.000 2.500 550 A HA 0.480 4.800 4.320 0.000 0.000 0.291 550 A C -1.159 176.326 177.584 -0.164 0.000 1.048 550 A CA -0.600 51.232 52.037 -0.342 0.000 0.791 550 A CB 1.839 20.224 19.000 -1.026 0.000 1.309 550 A HN 0.084 nan 8.150 nan 0.000 0.397 551 T N 4.768 119.320 114.554 -0.002 0.000 3.305 551 T HA 0.337 4.687 4.350 0.000 0.000 0.348 551 T C -2.137 172.654 174.700 0.151 0.000 1.394 551 T CA -0.826 61.328 62.100 0.090 0.000 1.549 551 T CB 1.102 70.033 68.868 0.105 0.000 0.962 551 T HN 0.353 nan 8.240 nan 0.000 0.609 552 P HA -0.162 nan 4.420 nan 0.000 0.217 552 P C 1.807 179.206 177.300 0.165 0.000 1.158 552 P CA 1.162 64.360 63.100 0.164 0.000 0.887 552 P CB 0.001 31.790 31.700 0.148 0.000 0.792 553 G N -0.969 107.922 108.800 0.152 0.000 2.708 553 G HA2 -0.053 3.908 3.960 0.000 0.000 0.210 553 G HA3 -0.053 3.908 3.960 0.000 0.000 0.210 553 G C 0.924 175.935 174.900 0.185 0.000 1.141 553 G CA 0.783 45.960 45.100 0.129 0.000 0.788 553 G HN 0.429 nan 8.290 nan 0.000 0.531 554 V N -2.443 117.602 119.914 0.218 0.000 3.078 554 V HA 0.415 4.535 4.120 0.000 0.000 0.344 554 V C 1.658 177.916 176.094 0.273 0.000 1.409 554 V CA -0.333 62.119 62.300 0.253 0.000 1.146 554 V CB 0.222 32.196 31.823 0.253 0.000 1.126 554 V HN 0.063 nan 8.190 nan 0.000 0.513 555 L N 1.641 123.000 121.223 0.225 0.000 2.046 555 L HA -0.037 4.303 4.340 0.000 0.000 0.208 555 L C 2.297 179.268 176.870 0.168 0.000 1.077 555 L CA 2.579 57.536 54.840 0.195 0.000 0.747 555 L CB -0.816 41.353 42.059 0.184 0.000 0.896 555 L HN 0.548 nan 8.230 nan 0.000 0.432 556 N N -1.183 117.620 118.700 0.172 0.000 2.094 556 N HA -0.321 4.419 4.740 0.000 0.000 0.191 556 N C 1.957 177.548 175.510 0.135 0.000 1.023 556 N CA 1.910 55.040 53.050 0.134 0.000 0.857 556 N CB -0.511 38.050 38.487 0.124 0.000 1.013 556 N HN 0.564 nan 8.380 nan 0.000 0.426 557 Y N 0.515 120.843 120.300 0.046 0.000 2.200 557 Y HA -0.080 4.470 4.550 0.000 0.000 0.290 557 Y C 2.285 178.131 175.900 -0.090 0.000 1.137 557 Y CA 1.144 59.253 58.100 0.014 0.000 1.163 557 Y CB -0.439 38.080 38.460 0.098 0.000 0.988 557 Y HN -0.082 nan 8.280 nan 0.000 0.518 558 V N -0.201 119.735 119.914 0.036 0.000 2.295 558 V HA -0.338 3.782 4.120 0.000 0.000 0.246 558 V C 2.562 178.494 176.094 -0.271 0.000 1.049 558 V CA 2.566 64.790 62.300 -0.127 0.000 1.024 558 V CB -1.391 30.498 31.823 0.110 0.000 0.648 558 V HN 0.662 nan 8.190 nan 0.000 0.447 559 T N -2.892 111.596 114.554 -0.110 0.000 2.821 559 T HA -0.200 4.151 4.350 0.000 0.000 0.267 559 T C 1.794 176.397 174.700 -0.163 0.000 1.046 559 T CA 1.945 63.990 62.100 -0.091 0.000 1.139 559 T CB -0.730 68.142 68.868 0.007 0.000 0.871 559 T HN 0.445 nan 8.240 nan 0.000 0.454 560 T N 2.341 116.777 114.554 -0.196 0.000 2.720 560 T HA -0.102 4.248 4.350 0.000 0.000 0.268 560 T C 2.063 176.556 174.700 -0.345 0.000 1.037 560 T CA 1.437 63.403 62.100 -0.223 0.000 1.144 560 T CB -0.460 68.285 68.868 -0.205 0.000 0.864 560 T HN 0.511 nan 8.240 nan 0.000 0.444 561 N N 0.659 118.993 118.700 -0.609 0.000 2.135 561 N HA -0.050 4.690 4.740 0.000 0.000 0.186 561 N C 1.995 177.191 175.510 -0.524 0.000 1.027 561 N CA 0.956 53.526 53.050 -0.799 0.000 0.849 561 N CB -0.251 37.135 38.487 -1.835 0.000 1.002 561 N HN 0.175 nan 8.380 nan 0.000 0.425 562 V N 1.763 121.405 119.914 -0.453 0.000 2.490 562 V HA -0.168 3.952 4.120 0.000 0.000 0.250 562 V C 2.290 178.305 176.094 -0.131 0.000 1.061 562 V CA 1.712 63.874 62.300 -0.231 0.000 1.064 562 V CB -0.640 31.099 31.823 -0.141 0.000 0.670 562 V HN 0.303 nan 8.190 nan 0.000 0.461 563 A N -0.866 121.875 122.820 -0.133 0.000 2.072 563 A HA 0.363 4.683 4.320 0.000 0.000 0.216 563 A C 1.987 179.524 177.584 -0.078 0.000 1.156 563 A CA 1.210 53.199 52.037 -0.079 0.000 0.701 563 A CB -0.243 18.718 19.000 -0.065 0.000 0.816 563 A HN 1.226 nan 8.150 nan 0.000 0.458 564 G N -2.020 106.714 108.800 -0.110 0.000 2.134 564 G HA2 -0.174 3.786 3.960 0.000 0.000 0.209 564 G HA3 -0.174 3.786 3.960 0.000 0.000 0.209 564 G C 0.461 175.311 174.900 -0.084 0.000 0.993 564 G CA 0.358 45.407 45.100 -0.084 0.000 0.669 564 G HN 0.319 nan 8.290 nan 0.000 0.519 565 L N 0.826 121.987 121.223 -0.102 0.000 2.341 565 L HA 0.469 4.809 4.340 0.000 0.000 0.214 565 L C 1.558 178.374 176.870 -0.090 0.000 1.115 565 L CA 1.913 56.703 54.840 -0.083 0.000 0.820 565 L CB 0.275 42.288 42.059 -0.077 0.000 0.944 565 L HN 0.493 nan 8.230 nan 0.000 0.452 566 S N -1.961 113.656 115.700 -0.137 0.000 2.627 566 S HA 0.543 5.013 4.470 0.000 0.000 0.283 566 S C 0.208 174.732 174.600 -0.127 0.000 1.127 566 S CA 0.000 58.121 58.200 -0.131 0.000 0.863 566 S CB 1.618 64.703 63.200 -0.192 0.000 1.121 566 S HN 0.055 nan 8.310 nan 0.000 0.479 567 S N 1.115 116.791 115.700 -0.040 0.000 2.941 567 S HA 0.331 4.801 4.470 0.000 0.000 0.251 567 S C 0.494 175.176 174.600 0.136 0.000 1.029 567 S CA -0.410 57.840 58.200 0.083 0.000 1.062 567 S CB 0.068 63.332 63.200 0.107 0.000 0.977 567 S HN 0.715 nan 8.310 nan 0.000 0.552 568 E N 1.025 121.261 120.200 0.060 0.000 2.160 568 E HA -0.064 4.287 4.350 0.000 0.000 0.195 568 E C 0.791 177.619 176.600 0.381 0.000 0.991 568 E CA 1.411 57.941 56.400 0.217 0.000 0.810 568 E CB -0.253 29.621 29.700 0.291 0.000 0.742 568 E HN 0.517 nan 8.360 nan 0.000 0.466 569 F N -0.360 119.580 119.950 -0.017 0.000 2.102 569 F HA -0.169 4.358 4.527 0.000 0.000 0.298 569 F C 1.947 177.723 175.800 -0.040 0.000 1.105 569 F CA 0.975 58.916 58.000 -0.098 0.000 1.239 569 F CB -1.231 37.544 39.000 -0.374 0.000 0.991 569 F HN 0.109 nan 8.300 nan 0.000 0.474 570 Y N 0.306 120.757 120.300 0.252 0.000 2.165 570 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 570 Y C 2.627 178.668 175.900 0.235 0.000 1.155 570 Y CA 2.046 60.274 58.100 0.212 0.000 1.164 570 Y CB -1.170 37.361 38.460 0.119 0.000 0.978 570 Y HN -0.025 nan 8.280 nan 0.000 0.513 571 T N -1.244 113.520 114.554 0.350 0.000 2.708 571 T HA -0.175 4.175 4.350 0.000 0.000 0.266 571 T C 1.901 176.765 174.700 0.273 0.000 1.037 571 T CA 1.929 64.186 62.100 0.261 0.000 1.146 571 T CB -0.583 68.404 68.868 0.199 0.000 0.865 571 T HN 0.342 nan 8.240 nan 0.000 0.435 572 T N 1.516 116.263 114.554 0.323 0.000 2.788 572 T HA -0.018 4.332 4.350 0.000 0.000 0.268 572 T C 1.492 176.461 174.700 0.448 0.000 1.044 572 T CA 0.765 63.084 62.100 0.364 0.000 1.139 572 T CB -0.400 68.711 68.868 0.406 0.000 0.867 572 T HN 0.220 nan 8.240 nan 0.000 0.454 573 F N 2.132 122.203 119.950 0.200 0.000 2.325 573 F HA 0.081 4.608 4.527 0.000 0.000 0.299 573 F C 2.472 178.338 175.800 0.111 0.000 1.090 573 F CA 0.829 58.913 58.000 0.140 0.000 1.392 573 F CB -0.630 38.431 39.000 0.102 0.000 1.053 573 F HN 0.112 nan 8.300 nan 0.000 0.521 574 K N 0.161 120.704 120.400 0.239 0.000 2.057 574 K HA 0.116 4.436 4.320 0.000 0.000 0.206 574 K C 2.282 178.925 176.600 0.071 0.000 1.050 574 K CA 1.261 57.623 56.287 0.125 0.000 0.935 574 K CB -1.614 30.978 32.500 0.154 0.000 0.715 574 K HN 0.316 nan 8.250 nan 0.000 0.439 575 A N 0.196 123.099 122.820 0.138 0.000 1.969 575 A HA -0.083 4.237 4.320 0.000 0.000 0.218 575 A C 2.545 180.179 177.584 0.083 0.000 1.169 575 A CA 1.512 53.641 52.037 0.153 0.000 0.635 575 A CB -1.251 17.885 19.000 0.227 0.000 0.810 575 A HN 0.743 nan 8.150 nan 0.000 0.445 576 C N -0.207 119.056 119.300 -0.061 0.000 2.413 576 C HA -0.154 4.306 4.460 0.000 0.000 0.277 576 C C 2.649 177.357 174.990 -0.470 0.000 1.228 576 C CA 1.672 60.276 59.018 -0.690 0.000 1.731 576 C CB -1.109 26.084 27.740 -0.911 0.000 2.042 576 C HN 0.769 nan 8.230 nan 0.000 0.468 577 E N -0.371 119.630 120.200 -0.331 0.000 2.118 577 E HA -0.312 4.038 4.350 0.000 0.000 0.195 577 E C 2.135 178.650 176.600 -0.142 0.000 0.992 577 E CA 1.785 58.042 56.400 -0.238 0.000 0.804 577 E CB -0.319 29.284 29.700 -0.163 0.000 0.741 577 E HN 0.717 nan 8.360 nan 0.000 0.458 578 Q N -0.080 119.676 119.800 -0.073 0.000 2.079 578 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 578 Q C 1.823 177.812 176.000 -0.018 0.000 0.974 578 Q CA 1.645 57.432 55.803 -0.026 0.000 0.840 578 Q CB -0.548 28.205 28.738 0.025 0.000 0.898 578 Q HN 0.435 nan 8.270 nan 0.000 0.430 579 F N 0.135 119.986 119.950 -0.164 0.000 2.095 579 F HA -0.209 4.318 4.527 0.000 0.000 0.298 579 F C 1.526 177.194 175.800 -0.220 0.000 1.104 579 F CA 1.573 59.465 58.000 -0.180 0.000 1.232 579 F CB -0.273 38.558 39.000 -0.281 0.000 0.987 579 F HN 0.122 nan 8.300 nan 0.000 0.475 580 L N -0.283 120.767 121.223 -0.288 0.000 2.017 580 L HA -0.249 4.091 4.340 0.000 0.000 0.208 580 L C 2.535 179.237 176.870 -0.280 0.000 1.073 580 L CA 1.370 56.000 54.840 -0.349 0.000 0.745 580 L CB -0.835 41.065 42.059 -0.266 0.000 0.894 580 L HN 0.245 nan 8.230 nan 0.000 0.432 581 L N -0.590 120.518 121.223 -0.193 0.000 2.056 581 L HA -0.212 4.128 4.340 0.000 0.000 0.207 581 L C 2.200 178.981 176.870 -0.149 0.000 1.078 581 L CA 1.043 55.800 54.840 -0.138 0.000 0.749 581 L CB -0.607 41.396 42.059 -0.094 0.000 0.901 581 L HN 0.246 nan 8.230 nan 0.000 0.433 582 D N -0.045 120.257 120.400 -0.163 0.000 2.218 582 D HA -0.136 4.504 4.640 0.000 0.000 0.204 582 D C 1.305 177.486 176.300 -0.198 0.000 0.976 582 D CA 1.072 54.983 54.000 -0.148 0.000 0.853 582 D CB -0.155 40.577 40.800 -0.113 0.000 0.939 582 D HN 0.331 nan 8.370 nan 0.000 0.481 583 N N 0.134 118.648 118.700 -0.308 0.000 2.234 583 N HA 0.056 4.796 4.740 0.000 0.000 0.227 583 N C 1.336 176.695 175.510 -0.252 0.000 1.151 583 N CA -0.159 52.699 53.050 -0.319 0.000 0.865 583 N CB 0.904 39.069 38.487 -0.537 0.000 1.066 583 N HN 0.134 nan 8.380 nan 0.000 0.515 584 R N 1.223 121.603 120.500 -0.200 0.000 2.153 584 R HA -0.071 4.269 4.340 0.000 0.000 0.252 584 R C 0.076 176.305 176.300 -0.119 0.000 1.158 584 R CA 1.455 57.465 56.100 -0.150 0.000 0.975 584 R CB 0.164 30.399 30.300 -0.108 0.000 0.871 584 R HN 0.118 nan 8.270 nan 0.000 0.450 585 N N 0.465 119.101 118.700 -0.106 0.000 2.365 585 N HA 0.018 4.758 4.740 0.000 0.000 0.257 585 N C -1.284 174.180 175.510 -0.076 0.000 1.287 585 N CA -0.160 52.843 53.050 -0.079 0.000 0.882 585 N CB 0.611 39.062 38.487 -0.060 0.000 1.250 585 N HN 0.145 nan 8.380 nan 0.000 0.507 586 D N 0.946 121.288 120.400 -0.096 0.000 2.350 586 D HA 0.030 4.670 4.640 0.000 0.000 0.249 586 D C 0.981 177.242 176.300 -0.065 0.000 1.119 586 D CA -0.307 53.643 54.000 -0.083 0.000 0.886 586 D CB 1.526 42.262 40.800 -0.107 0.000 1.195 586 D HN -0.037 nan 8.370 nan 0.000 0.437 587 L N 4.747 125.942 121.223 -0.047 0.000 2.307 587 L HA 0.178 4.519 4.340 0.000 0.000 0.211 587 L C 2.093 178.945 176.870 -0.029 0.000 1.099 587 L CA 1.406 56.226 54.840 -0.033 0.000 0.816 587 L CB -0.665 41.380 42.059 -0.024 0.000 0.952 587 L HN 0.540 nan 8.230 nan 0.000 0.455 588 A N 0.978 123.780 122.820 -0.030 0.000 1.896 588 A HA -0.224 4.096 4.320 0.000 0.000 0.220 588 A C -0.013 177.559 177.584 -0.021 0.000 1.206 588 A CA 2.457 54.481 52.037 -0.022 0.000 0.647 588 A CB -2.292 16.696 19.000 -0.021 0.000 0.828 588 A HN 0.439 nan 8.150 nan 0.000 0.455 589 P HA -0.176 nan 4.420 nan 0.000 0.215 589 P C 1.749 179.035 177.300 -0.022 0.000 1.157 589 P CA 2.278 65.357 63.100 -0.034 0.000 0.874 589 P CB -0.448 31.217 31.700 -0.058 0.000 0.790 590 S N -0.919 114.771 115.700 -0.017 0.000 2.515 590 S HA -0.053 4.417 4.470 0.000 0.000 0.231 590 S C 1.515 176.118 174.600 0.005 0.000 0.987 590 S CA 0.776 58.976 58.200 -0.000 0.000 0.936 590 S CB -1.218 61.984 63.200 0.003 0.000 0.766 590 S HN 0.122 nan 8.310 nan 0.000 0.528 591 L N -1.227 119.996 121.223 -0.001 0.000 2.640 591 L HA 0.439 4.779 4.340 0.000 0.000 0.230 591 L C 0.732 177.604 176.870 0.004 0.000 1.123 591 L CA -0.333 54.508 54.840 0.003 0.000 0.900 591 L CB -1.075 40.984 42.059 -0.000 0.000 1.146 591 L HN 0.070 nan 8.230 nan 0.000 0.484 592 Q N 0.000 119.801 119.800 0.002 0.000 2.315 592 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 592 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 592 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 592 Q HN 0.000 nan 8.270 nan 0.000 0.481