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 3mfe_1_R DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAAMQGLLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.726 174.700 0.044 0.000 1.109 302 T CA 0.000 62.127 62.100 0.045 0.000 1.349 302 T CB 0.000 68.907 68.868 0.065 0.000 0.612 303 I N 2.507 123.106 120.570 0.048 0.000 2.498 303 I HA 0.685 4.854 4.170 -0.000 0.000 0.290 303 I C -0.202 175.957 176.117 0.070 0.000 1.032 303 I CA -0.927 60.404 61.300 0.053 0.000 1.073 303 I CB 2.038 40.065 38.000 0.045 0.000 1.251 303 I HN 0.588 nan 8.210 nan 0.000 0.426 304 V N 2.672 122.634 119.914 0.080 0.000 2.960 304 V HA 1.053 5.173 4.120 -0.000 0.000 0.315 304 V C -0.493 175.668 176.094 0.112 0.000 1.087 304 V CA -0.701 61.658 62.300 0.099 0.000 0.982 304 V CB 1.751 33.632 31.823 0.098 0.000 1.039 304 V HN 0.875 nan 8.190 nan 0.000 0.437 305 A N 3.621 126.521 122.820 0.134 0.000 2.517 305 A HA 0.904 5.224 4.320 -0.000 0.000 0.297 305 A C -1.184 176.506 177.584 0.176 0.000 1.050 305 A CA -0.483 51.642 52.037 0.148 0.000 0.694 305 A CB 1.571 20.653 19.000 0.138 0.000 1.277 305 A HN 2.229 nan 8.150 nan 0.000 0.400 306 L N -1.037 120.310 121.223 0.207 0.000 2.434 306 L HA 0.778 5.118 4.340 -0.000 0.000 0.260 306 L C -0.718 176.327 176.870 0.292 0.000 0.983 306 L CA -0.763 54.236 54.840 0.264 0.000 0.820 306 L CB 1.647 43.914 42.059 0.345 0.000 1.361 306 L HN 0.483 nan 8.230 nan 0.000 0.410 307 K N 1.758 122.335 120.400 0.296 0.000 2.172 307 K HA 0.592 4.912 4.320 -0.000 0.000 0.276 307 K C -1.340 175.456 176.600 0.328 0.000 1.013 307 K CA -0.445 55.971 56.287 0.214 0.000 0.913 307 K CB 1.143 33.733 32.500 0.150 0.000 1.055 307 K HN 0.727 nan 8.250 nan 0.000 0.461 308 Y N -0.268 120.131 120.300 0.166 0.000 2.665 308 Y HA 0.563 5.113 4.550 -0.000 0.000 0.336 308 Y C -2.903 173.046 175.900 0.082 0.000 1.085 308 Y CA -3.685 54.474 58.100 0.097 0.000 1.096 308 Y CB 0.267 38.767 38.460 0.066 0.000 1.301 308 Y HN 0.369 nan 8.280 nan 0.000 0.493 309 P HA 0.263 nan 4.420 nan 0.000 0.269 309 P C 0.506 177.876 177.300 0.116 0.000 1.252 309 P CA 1.716 64.886 63.100 0.116 0.000 0.780 309 P CB 0.691 32.465 31.700 0.122 0.000 0.829 310 G N 2.217 111.010 108.800 -0.010 0.000 2.179 310 G HA2 0.033 3.993 3.960 -0.000 0.000 0.220 310 G HA3 0.033 3.993 3.960 -0.000 0.000 0.220 310 G C 0.334 175.187 174.900 -0.079 0.000 0.990 310 G CA -0.289 44.838 45.100 0.044 0.000 0.646 310 G HN 0.927 nan 8.290 nan 0.000 0.517 311 G N -2.189 106.263 108.800 -0.580 0.000 2.435 311 G HA2 0.672 4.632 3.960 -0.000 0.000 0.296 311 G HA3 0.672 4.632 3.960 -0.000 0.000 0.296 311 G C -1.525 172.959 174.900 -0.694 0.000 1.240 311 G CA 0.437 45.196 45.100 -0.569 0.000 0.872 311 G HN 1.552 nan 8.290 nan 0.000 0.480 312 V N -1.091 118.667 119.914 -0.261 0.000 3.087 312 V HA 0.811 4.931 4.120 -0.000 0.000 0.306 312 V C -1.304 174.952 176.094 0.270 0.000 1.187 312 V CA -0.556 61.765 62.300 0.035 0.000 0.999 312 V CB 1.920 33.788 31.823 0.076 0.000 1.049 312 V HN 1.506 nan 8.190 nan 0.000 0.431 313 V N 7.096 127.190 119.914 0.299 0.000 2.789 313 V HA 0.765 4.885 4.120 -0.000 0.000 0.311 313 V C -0.797 175.404 176.094 0.179 0.000 1.073 313 V CA -0.506 61.941 62.300 0.245 0.000 0.921 313 V CB 1.882 33.846 31.823 0.236 0.000 1.009 313 V HN 1.022 nan 8.190 nan 0.000 0.426 314 M N 6.195 125.878 119.600 0.139 0.000 2.327 314 M HA 0.885 5.365 4.480 -0.000 0.000 0.298 314 M C -1.034 175.317 176.300 0.086 0.000 1.065 314 M CA -0.377 54.993 55.300 0.116 0.000 0.916 314 M CB 1.848 34.517 32.600 0.116 0.000 1.630 314 M HN 0.933 nan 8.290 nan 0.000 0.442 315 A N 2.891 125.758 122.820 0.078 0.000 2.498 315 A HA 0.991 5.311 4.320 -0.000 0.000 0.298 315 A C -0.859 176.756 177.584 0.051 0.000 1.075 315 A CA -0.472 51.601 52.037 0.059 0.000 0.714 315 A CB 1.949 20.989 19.000 0.067 0.000 1.299 315 A HN 0.966 nan 8.150 nan 0.000 0.407 316 G N 0.700 109.520 108.800 0.034 0.000 2.696 316 G HA2 0.566 4.526 3.960 -0.000 0.000 0.295 316 G HA3 0.566 4.526 3.960 -0.000 0.000 0.295 316 G C -1.087 173.828 174.900 0.026 0.000 1.398 316 G CA -0.277 44.839 45.100 0.026 0.000 0.920 316 G HN 0.906 nan 8.290 nan 0.000 0.492 317 D N -0.224 120.192 120.400 0.026 0.000 2.398 317 D HA 0.187 4.827 4.640 -0.000 0.000 0.247 317 D C 0.247 176.551 176.300 0.008 0.000 1.227 317 D CA -0.518 53.495 54.000 0.022 0.000 0.980 317 D CB 1.349 42.159 40.800 0.017 0.000 1.106 317 D HN 0.270 nan 8.370 nan 0.000 0.493 318 R N -0.421 120.079 120.500 -0.000 0.000 2.397 318 R HA 0.133 4.473 4.340 -0.000 0.000 0.241 318 R C 0.868 177.163 176.300 -0.008 0.000 0.914 318 R CA -0.430 55.666 56.100 -0.006 0.000 1.071 318 R CB -0.140 30.152 30.300 -0.013 0.000 1.116 318 R HN 0.467 nan 8.270 nan 0.000 0.524 319 R N 1.021 121.515 120.500 -0.010 0.000 2.539 319 R HA 0.200 4.540 4.340 -0.000 0.000 0.275 319 R C -0.619 175.680 176.300 -0.002 0.000 1.077 319 R CA 0.250 56.343 56.100 -0.011 0.000 1.097 319 R CB 0.785 31.074 30.300 -0.017 0.000 1.018 319 R HN -0.094 nan 8.270 nan 0.000 0.483 320 S N 1.145 116.843 115.700 -0.002 0.000 2.547 320 S HA 0.501 4.971 4.470 -0.000 0.000 0.281 320 S C -1.486 173.114 174.600 -0.001 0.000 1.118 320 S CA -0.627 57.575 58.200 0.003 0.000 0.947 320 S CB 1.594 64.798 63.200 0.007 0.000 1.053 320 S HN 0.716 nan 8.310 nan 0.000 0.482 321 T N 1.843 116.397 114.554 0.001 0.000 2.893 321 T HA 0.607 4.957 4.350 -0.000 0.000 0.293 321 T C -1.003 173.698 174.700 0.001 0.000 1.027 321 T CA -0.793 61.306 62.100 -0.001 0.000 0.988 321 T CB 1.703 70.570 68.868 -0.002 0.000 1.043 321 T HN 0.447 nan 8.240 nan 0.000 0.461 322 Q N 1.186 120.986 119.800 -0.000 0.000 2.413 322 Q HA 0.552 4.892 4.340 -0.000 0.000 0.258 322 Q C 0.911 176.911 176.000 -0.000 0.000 1.037 322 Q CA 0.923 56.727 55.803 0.001 0.000 0.764 322 Q CB 0.436 29.174 28.738 0.001 0.000 1.217 322 Q HN 1.298 nan 8.270 nan 0.000 0.490 323 G N 3.383 112.184 108.800 0.000 0.000 2.611 323 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.301 323 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.301 323 G C 0.799 175.698 174.900 -0.001 0.000 1.233 323 G CA 0.363 45.464 45.100 0.000 0.000 0.993 323 G HN 0.630 nan 8.290 nan 0.000 0.553 324 N N 0.576 119.275 118.700 -0.002 0.000 2.188 324 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 324 N C 1.546 177.052 175.510 -0.007 0.000 1.018 324 N CA 1.133 54.181 53.050 -0.005 0.000 0.858 324 N CB -0.298 38.186 38.487 -0.005 0.000 0.989 324 N HN 0.612 nan 8.380 nan 0.000 0.426 325 M N 0.942 120.539 119.600 -0.006 0.000 2.245 325 M HA 0.109 4.589 4.480 -0.000 0.000 0.344 325 M C 0.143 176.439 176.300 -0.007 0.000 1.170 325 M CA 0.348 55.644 55.300 -0.007 0.000 1.135 325 M CB 0.909 33.506 32.600 -0.005 0.000 1.574 325 M HN -0.122 nan 8.290 nan 0.000 0.452 326 I N 2.041 122.605 120.570 -0.010 0.000 2.325 326 I HA 0.069 4.239 4.170 -0.000 0.000 0.291 326 I C 0.889 177.002 176.117 -0.008 0.000 1.019 326 I CA -0.051 61.242 61.300 -0.011 0.000 1.302 326 I CB 1.179 39.169 38.000 -0.017 0.000 1.401 326 I HN 0.849 nan 8.210 nan 0.000 0.485 327 S N 3.264 118.961 115.700 -0.004 0.000 2.511 327 S HA 0.362 4.832 4.470 -0.000 0.000 0.214 327 S C 0.592 175.192 174.600 0.000 0.000 0.997 327 S CA -0.189 58.010 58.200 -0.001 0.000 0.908 327 S CB 0.647 63.848 63.200 0.002 0.000 0.803 327 S HN 0.745 nan 8.310 nan 0.000 0.504 328 G N 0.289 109.088 108.800 -0.002 0.000 2.720 328 G HA2 0.584 4.544 3.960 -0.000 0.000 0.295 328 G HA3 0.584 4.544 3.960 -0.000 0.000 0.295 328 G C -0.398 174.497 174.900 -0.008 0.000 1.437 328 G CA -0.966 44.134 45.100 -0.000 0.000 0.886 328 G HN 0.101 nan 8.290 nan 0.000 0.509 329 R N -0.482 120.011 120.500 -0.011 0.000 2.469 329 R HA 0.171 4.511 4.340 -0.000 0.000 0.250 329 R C 0.484 176.771 176.300 -0.022 0.000 0.909 329 R CA 0.749 56.835 56.100 -0.024 0.000 1.050 329 R CB 0.899 31.178 30.300 -0.035 0.000 1.256 329 R HN 0.630 nan 8.270 nan 0.000 0.550 330 D N -0.443 119.953 120.400 -0.007 0.000 2.440 330 D HA 0.060 4.700 4.640 -0.000 0.000 0.216 330 D C -0.138 176.170 176.300 0.014 0.000 1.150 330 D CA -0.294 53.707 54.000 0.002 0.000 0.832 330 D CB 0.508 41.313 40.800 0.009 0.000 0.992 330 D HN -0.237 nan 8.370 nan 0.000 0.502 331 V N 1.477 121.399 119.914 0.015 0.000 2.584 331 V HA -0.028 4.092 4.120 -0.000 0.000 0.303 331 V C 0.807 176.908 176.094 0.012 0.000 1.035 331 V CA 0.206 62.523 62.300 0.028 0.000 1.172 331 V CB 0.023 31.863 31.823 0.028 0.000 0.896 331 V HN 0.249 nan 8.190 nan 0.000 0.486 332 R N 4.387 124.899 120.500 0.019 0.000 2.229 332 R HA 0.371 4.711 4.340 -0.000 0.000 0.328 332 R C 0.368 176.597 176.300 -0.119 0.000 1.009 332 R CA -0.451 55.591 56.100 -0.097 0.000 0.864 332 R CB 1.278 31.495 30.300 -0.138 0.000 1.085 332 R HN 0.650 nan 8.270 nan 0.000 0.453 333 K N 0.901 121.200 120.400 -0.168 0.000 2.412 333 K HA 0.169 4.489 4.320 -0.000 0.000 0.202 333 K C -0.164 176.360 176.600 -0.126 0.000 1.102 333 K CA 0.155 56.402 56.287 -0.067 0.000 1.027 333 K CB 1.280 33.775 32.500 -0.009 0.000 0.931 333 K HN 0.195 nan 8.250 nan 0.000 0.557 334 V N 2.084 121.809 119.914 -0.315 0.000 2.384 334 V HA 0.346 4.466 4.120 -0.000 0.000 0.287 334 V C -1.186 174.649 176.094 -0.433 0.000 1.020 334 V CA -0.773 61.403 62.300 -0.208 0.000 0.850 334 V CB 0.595 32.363 31.823 -0.092 0.000 0.987 334 V HN 0.041 nan 8.190 nan 0.000 0.436 335 Y N 3.549 123.904 120.300 0.091 0.000 2.462 335 Y HA 0.581 5.131 4.550 -0.000 0.000 0.346 335 Y C 0.227 176.186 175.900 0.099 0.000 0.976 335 Y CA -0.975 57.178 58.100 0.089 0.000 1.044 335 Y CB 1.862 40.379 38.460 0.094 0.000 1.230 335 Y HN 0.466 nan 8.280 nan 0.000 0.455 336 I N 2.607 123.324 120.570 0.244 0.000 2.471 336 I HA 0.042 4.212 4.170 -0.000 0.000 0.286 336 I C 0.930 177.148 176.117 0.168 0.000 1.079 336 I CA 0.367 61.766 61.300 0.165 0.000 1.398 336 I CB 1.004 39.065 38.000 0.102 0.000 1.403 336 I HN 0.856 nan 8.210 nan 0.000 0.530 337 T N 0.149 114.798 114.554 0.158 0.000 3.015 337 T HA 0.137 4.487 4.350 -0.000 0.000 0.250 337 T C 0.122 174.830 174.700 0.014 0.000 1.057 337 T CA -0.025 62.142 62.100 0.111 0.000 1.066 337 T CB 0.052 69.049 68.868 0.215 0.000 0.959 337 T HN 0.739 nan 8.240 nan 0.000 0.488 338 D N -0.528 119.897 120.400 0.041 0.000 2.779 338 D HA 0.151 4.791 4.640 -0.000 0.000 0.331 338 D C -0.462 175.851 176.300 0.021 0.000 1.331 338 D CA -0.556 53.458 54.000 0.023 0.000 0.866 338 D CB 0.258 41.064 40.800 0.010 0.000 1.409 338 D HN -0.234 nan 8.370 nan 0.000 0.486 339 D N -1.063 119.335 120.400 -0.004 0.000 2.228 339 D HA -0.128 4.512 4.640 -0.000 0.000 0.203 339 D C 0.376 176.448 176.300 -0.381 0.000 0.988 339 D CA 1.518 55.414 54.000 -0.174 0.000 0.864 339 D CB 0.007 40.704 40.800 -0.171 0.000 0.928 339 D HN 0.375 nan 8.370 nan 0.000 0.469 340 Y N -0.951 119.395 120.300 0.078 0.000 2.675 340 Y HA 0.169 4.719 4.550 -0.000 0.000 0.248 340 Y C 0.436 176.435 175.900 0.165 0.000 1.161 340 Y CA -0.340 57.828 58.100 0.113 0.000 1.203 340 Y CB 0.767 39.302 38.460 0.124 0.000 1.262 340 Y HN -0.193 nan 8.280 nan 0.000 0.544 341 T N -1.692 113.014 114.554 0.254 0.000 2.896 341 T HA 0.924 5.274 4.350 -0.000 0.000 0.297 341 T C -0.782 174.052 174.700 0.224 0.000 1.108 341 T CA -0.858 61.410 62.100 0.279 0.000 1.004 341 T CB 2.311 71.376 68.868 0.327 0.000 1.159 341 T HN 0.067 nan 8.240 nan 0.000 0.499 342 A N 1.413 124.380 122.820 0.244 0.000 2.520 342 A HA 0.868 5.188 4.320 -0.000 0.000 0.298 342 A C -0.143 177.581 177.584 0.234 0.000 1.051 342 A CA -0.719 51.450 52.037 0.219 0.000 0.690 342 A CB 1.545 20.644 19.000 0.165 0.000 1.281 342 A HN 1.560 nan 8.150 nan 0.000 0.402 343 T N -0.685 114.015 114.554 0.243 0.000 2.841 343 T HA 0.773 5.123 4.350 -0.000 0.000 0.283 343 T C 0.018 174.823 174.700 0.176 0.000 1.000 343 T CA -0.089 62.136 62.100 0.208 0.000 0.977 343 T CB 1.736 70.737 68.868 0.221 0.000 0.979 343 T HN 1.670 nan 8.240 nan 0.000 0.446 344 G N 2.214 111.083 108.800 0.115 0.000 2.544 344 G HA2 0.641 4.601 3.960 -0.000 0.000 0.313 344 G HA3 0.641 4.601 3.960 -0.000 0.000 0.313 344 G C -1.168 173.750 174.900 0.029 0.000 1.316 344 G CA -0.825 44.320 45.100 0.075 0.000 0.944 344 G HN 0.756 nan 8.290 nan 0.000 0.489 345 I N 1.528 122.105 120.570 0.012 0.000 2.433 345 I HA 0.528 4.698 4.170 -0.000 0.000 0.292 345 I C 0.514 176.606 176.117 -0.041 0.000 1.001 345 I CA -0.771 60.482 61.300 -0.078 0.000 1.119 345 I CB 2.317 40.211 38.000 -0.178 0.000 1.289 345 I HN 0.560 nan 8.210 nan 0.000 0.438 346 A N 4.625 127.415 122.820 -0.051 0.000 2.343 346 A HA 0.841 5.161 4.320 -0.000 0.000 0.305 346 A C 0.490 178.057 177.584 -0.030 0.000 1.308 346 A CA 0.556 52.579 52.037 -0.024 0.000 0.949 346 A CB -0.448 18.545 19.000 -0.012 0.000 1.148 346 A HN 1.012 nan 8.150 nan 0.000 0.545 347 G N 1.043 109.836 108.800 -0.012 0.000 2.566 347 G HA2 0.405 4.365 3.960 -0.000 0.000 0.138 347 G HA3 0.405 4.365 3.960 -0.000 0.000 0.138 347 G C -0.124 174.781 174.900 0.008 0.000 1.133 347 G CA 0.165 45.260 45.100 -0.009 0.000 1.037 347 G HN 0.928 nan 8.290 nan 0.000 0.491 348 T N 0.852 115.413 114.554 0.011 0.000 2.802 348 T HA 0.466 4.816 4.350 -0.000 0.000 0.305 348 T C 1.803 176.529 174.700 0.044 0.000 1.053 348 T CA 0.693 62.808 62.100 0.024 0.000 1.058 348 T CB 1.349 70.229 68.868 0.021 0.000 0.988 348 T HN 1.539 nan 8.240 nan 0.000 0.539 349 A N 0.391 123.239 122.820 0.047 0.000 2.125 349 A HA 0.217 4.537 4.320 -0.000 0.000 0.219 349 A C 2.257 179.891 177.584 0.083 0.000 1.156 349 A CA 1.390 53.467 52.037 0.066 0.000 0.671 349 A CB -0.955 18.075 19.000 0.050 0.000 0.794 349 A HN 0.992 nan 8.150 nan 0.000 0.459 350 A N -1.516 121.341 122.820 0.061 0.000 2.026 350 A HA 0.344 4.664 4.320 -0.000 0.000 0.201 350 A C 1.957 179.577 177.584 0.060 0.000 1.318 350 A CA 0.817 52.887 52.037 0.054 0.000 0.857 350 A CB -0.329 18.692 19.000 0.035 0.000 0.939 350 A HN 0.224 nan 8.150 nan 0.000 0.476 351 V N 0.706 120.653 119.914 0.055 0.000 2.332 351 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 351 V C 3.046 179.196 176.094 0.094 0.000 1.055 351 V CA 2.210 64.545 62.300 0.058 0.000 1.038 351 V CB -1.164 30.669 31.823 0.017 0.000 0.651 351 V HN 0.576 nan 8.190 nan 0.000 0.450 352 A N -0.104 122.777 122.820 0.102 0.000 1.902 352 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 352 A C 2.350 180.064 177.584 0.216 0.000 1.181 352 A CA 2.149 54.291 52.037 0.176 0.000 0.623 352 A CB -0.647 18.480 19.000 0.212 0.000 0.818 352 A HN 0.386 nan 8.150 nan 0.000 0.443 353 V N 0.142 120.132 119.914 0.127 0.000 2.307 353 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 353 V C 2.438 178.463 176.094 -0.114 0.000 1.045 353 V CA 1.939 64.150 62.300 -0.148 0.000 1.024 353 V CB -0.881 30.872 31.823 -0.116 0.000 0.651 353 V HN 0.477 nan 8.190 nan 0.000 0.449 354 E N -0.203 119.996 120.200 -0.001 0.000 2.072 354 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 354 E C 2.008 178.632 176.600 0.041 0.000 0.985 354 E CA 1.307 57.711 56.400 0.006 0.000 0.801 354 E CB -0.397 29.322 29.700 0.031 0.000 0.750 354 E HN 0.631 nan 8.360 nan 0.000 0.452 355 F N 1.553 121.480 119.950 -0.039 0.000 2.102 355 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 355 F C 2.306 178.106 175.800 -0.000 0.000 1.105 355 F CA 1.511 59.494 58.000 -0.029 0.000 1.239 355 F CB -0.196 38.782 39.000 -0.037 0.000 0.991 355 F HN -0.011 nan 8.300 nan 0.000 0.474 356 A N 0.223 123.155 122.820 0.188 0.000 1.933 356 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 356 A C 2.294 179.882 177.584 0.006 0.000 1.175 356 A CA 1.682 53.803 52.037 0.140 0.000 0.628 356 A CB -0.822 18.258 19.000 0.132 0.000 0.814 356 A HN 0.456 nan 8.150 nan 0.000 0.444 357 R N -0.914 119.535 120.500 -0.085 0.000 2.081 357 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 357 R C 2.011 178.261 176.300 -0.083 0.000 1.131 357 R CA 1.669 57.709 56.100 -0.100 0.000 0.960 357 R CB -0.389 29.840 30.300 -0.117 0.000 0.856 357 R HN 0.416 nan 8.270 nan 0.000 0.436 358 L N -0.012 121.148 121.223 -0.106 0.000 2.056 358 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 358 L C 1.965 178.774 176.870 -0.102 0.000 1.078 358 L CA 1.717 56.482 54.840 -0.124 0.000 0.749 358 L CB -0.880 41.074 42.059 -0.175 0.000 0.901 358 L HN 0.235 nan 8.230 nan 0.000 0.433 359 Y N 0.235 120.370 120.300 -0.276 0.000 2.181 359 Y HA -0.150 4.400 4.550 -0.000 0.000 0.288 359 Y C 2.377 178.211 175.900 -0.109 0.000 1.146 359 Y CA 1.417 59.378 58.100 -0.232 0.000 1.164 359 Y CB -0.674 37.622 38.460 -0.274 0.000 0.982 359 Y HN 0.245 nan 8.280 nan 0.000 0.515 360 A N -0.760 121.982 122.820 -0.130 0.000 1.902 360 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 360 A C 2.363 179.871 177.584 -0.127 0.000 1.181 360 A CA 1.986 53.931 52.037 -0.154 0.000 0.623 360 A CB -1.278 17.687 19.000 -0.059 0.000 0.818 360 A HN 0.301 nan 8.150 nan 0.000 0.443 361 V N 0.018 119.877 119.914 -0.091 0.000 2.343 361 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 361 V C 2.471 178.543 176.094 -0.037 0.000 1.051 361 V CA 2.168 64.434 62.300 -0.056 0.000 1.036 361 V CB -0.740 31.044 31.823 -0.064 0.000 0.654 361 V HN 0.597 nan 8.190 nan 0.000 0.451 362 E N -0.317 119.833 120.200 -0.084 0.000 2.077 362 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 362 E C 2.194 178.788 176.600 -0.009 0.000 0.989 362 E CA 1.172 57.545 56.400 -0.044 0.000 0.800 362 E CB -0.101 29.557 29.700 -0.070 0.000 0.746 362 E HN 0.338 nan 8.360 nan 0.000 0.452 363 L N 1.115 122.245 121.223 -0.154 0.000 2.046 363 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 363 L C 2.298 179.177 176.870 0.014 0.000 1.077 363 L CA 1.671 56.434 54.840 -0.128 0.000 0.747 363 L CB -0.703 41.182 42.059 -0.290 0.000 0.896 363 L HN 0.132 nan 8.230 nan 0.000 0.432 364 E N -1.601 118.602 120.200 0.003 0.000 2.106 364 E HA -0.280 4.070 4.350 -0.000 0.000 0.192 364 E C 2.200 178.841 176.600 0.068 0.000 0.984 364 E CA 0.963 57.383 56.400 0.034 0.000 0.806 364 E CB 0.003 29.711 29.700 0.013 0.000 0.750 364 E HN 0.579 nan 8.360 nan 0.000 0.458 365 H N -0.935 118.137 119.070 0.003 0.000 2.353 365 H HA -0.201 4.355 4.556 -0.000 0.000 0.300 365 H C 1.804 177.154 175.328 0.035 0.000 1.090 365 H CA 2.169 58.223 56.048 0.010 0.000 1.327 365 H CB -0.323 29.443 29.762 0.007 0.000 1.383 365 H HN 0.294 nan 8.280 nan 0.000 0.508 366 Y N 1.008 121.307 120.300 -0.002 0.000 2.200 366 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 366 Y C 2.631 178.486 175.900 -0.076 0.000 1.137 366 Y CA 1.993 60.062 58.100 -0.052 0.000 1.163 366 Y CB -0.186 38.273 38.460 -0.002 0.000 0.988 366 Y HN 0.423 nan 8.280 nan 0.000 0.518 367 E N 0.219 120.453 120.200 0.056 0.000 2.077 367 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 367 E C 2.040 178.570 176.600 -0.116 0.000 0.989 367 E CA 1.468 57.865 56.400 -0.006 0.000 0.800 367 E CB -0.060 29.677 29.700 0.063 0.000 0.746 367 E HN 0.481 nan 8.360 nan 0.000 0.452 368 K N 0.220 120.546 120.400 -0.123 0.000 2.057 368 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 368 K C 2.333 178.811 176.600 -0.204 0.000 1.049 368 K CA 1.048 57.252 56.287 -0.138 0.000 0.931 368 K CB -0.109 32.320 32.500 -0.118 0.000 0.714 368 K HN 0.228 nan 8.250 nan 0.000 0.440 369 L N 0.975 122.011 121.223 -0.312 0.000 2.056 369 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 369 L C 1.799 178.481 176.870 -0.314 0.000 1.078 369 L CA 1.169 55.811 54.840 -0.330 0.000 0.749 369 L CB -0.064 41.745 42.059 -0.417 0.000 0.901 369 L HN 0.187 nan 8.230 nan 0.000 0.433 370 E N -1.030 118.909 120.200 -0.435 0.000 2.498 370 E HA 0.141 4.490 4.350 -0.000 0.000 0.203 370 E C 1.415 177.879 176.600 -0.226 0.000 1.013 370 E CA 0.774 56.943 56.400 -0.385 0.000 0.927 370 E CB 0.951 30.259 29.700 -0.653 0.000 1.012 370 E HN 0.415 nan 8.360 nan 0.000 0.482 371 G N 1.431 110.122 108.800 -0.182 0.000 2.179 371 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 371 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 371 G C 0.457 175.337 174.900 -0.034 0.000 0.977 371 G CA 0.613 45.660 45.100 -0.088 0.000 0.641 371 G HN 0.337 nan 8.290 nan 0.000 0.533 372 V N -3.674 116.228 119.914 -0.021 0.000 3.049 372 V HA 0.900 5.020 4.120 -0.000 0.000 0.309 372 V C -2.618 173.577 176.094 0.168 0.000 1.148 372 V CA -2.379 59.967 62.300 0.077 0.000 0.990 372 V CB 2.107 33.991 31.823 0.103 0.000 1.039 372 V HN 0.078 nan 8.190 nan 0.000 0.430 373 P HA 0.326 nan 4.420 nan 0.000 0.274 373 P C -0.582 176.873 177.300 0.258 0.000 1.237 373 P CA -0.421 62.814 63.100 0.225 0.000 0.793 373 P CB 0.480 32.270 31.700 0.150 0.000 0.977 374 L N 1.624 122.922 121.223 0.124 0.000 2.467 374 L HA 0.167 4.507 4.340 -0.000 0.000 0.270 374 L C 1.052 177.922 176.870 -0.000 0.000 1.205 374 L CA 0.569 55.330 54.840 -0.132 0.000 0.828 374 L CB -0.493 41.350 42.059 -0.361 0.000 1.101 374 L HN 0.544 nan 8.230 nan 0.000 0.479 375 T N -0.037 114.517 114.554 -0.000 0.000 2.813 375 T HA 0.037 4.387 4.350 -0.000 0.000 0.297 375 T C 1.148 175.882 174.700 0.057 0.000 1.036 375 T CA -0.173 61.981 62.100 0.089 0.000 1.044 375 T CB 0.133 69.048 68.868 0.078 0.000 0.993 375 T HN 0.412 nan 8.240 nan 0.000 0.535 376 F N 1.426 121.363 119.950 -0.022 0.000 2.171 376 F HA 0.040 4.567 4.527 -0.000 0.000 0.300 376 F C 2.544 178.299 175.800 -0.075 0.000 1.090 376 F CA 1.446 59.421 58.000 -0.041 0.000 1.293 376 F CB -0.976 37.995 39.000 -0.048 0.000 1.013 376 F HN 0.756 nan 8.300 nan 0.000 0.486 377 A N 0.088 122.868 122.820 -0.066 0.000 1.902 377 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 377 A C 2.520 179.940 177.584 -0.273 0.000 1.181 377 A CA 1.620 53.537 52.037 -0.199 0.000 0.623 377 A CB -1.757 17.196 19.000 -0.079 0.000 0.818 377 A HN 0.474 nan 8.150 nan 0.000 0.443 378 G N -0.293 108.389 108.800 -0.197 0.000 2.422 378 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 378 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 378 G C 1.662 176.417 174.900 -0.241 0.000 1.146 378 G CA 1.074 46.044 45.100 -0.217 0.000 0.769 378 G HN 0.586 nan 8.290 nan 0.000 0.547 379 K N -0.119 120.125 120.400 -0.260 0.000 2.057 379 K HA 0.059 4.379 4.320 -0.000 0.000 0.207 379 K C 2.403 178.895 176.600 -0.181 0.000 1.049 379 K CA 0.831 57.000 56.287 -0.196 0.000 0.931 379 K CB -0.214 32.162 32.500 -0.207 0.000 0.714 379 K HN 0.320 nan 8.250 nan 0.000 0.440 380 I N 1.416 121.734 120.570 -0.419 0.000 2.226 380 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 380 I C 2.250 178.180 176.117 -0.311 0.000 1.100 380 I CA 1.023 62.074 61.300 -0.415 0.000 1.374 380 I CB -0.310 37.238 38.000 -0.754 0.000 1.057 380 I HN 0.203 nan 8.210 nan 0.000 0.413 381 N N 0.982 119.482 118.700 -0.334 0.000 2.120 381 N HA -0.164 4.575 4.740 -0.000 0.000 0.188 381 N C 1.960 177.419 175.510 -0.085 0.000 1.024 381 N CA 1.361 54.282 53.050 -0.216 0.000 0.852 381 N CB 0.009 38.390 38.487 -0.177 0.000 1.003 381 N HN 0.096 nan 8.380 nan 0.000 0.424 382 R N -0.084 120.377 120.500 -0.066 0.000 2.081 382 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 382 R C 1.908 178.218 176.300 0.017 0.000 1.131 382 R CA 0.636 56.736 56.100 -0.000 0.000 0.960 382 R CB -0.998 29.317 30.300 0.026 0.000 0.856 382 R HN 0.294 nan 8.270 nan 0.000 0.436 383 L N 0.982 122.200 121.223 -0.008 0.000 2.046 383 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 383 L C 2.233 179.009 176.870 -0.157 0.000 1.077 383 L CA 1.839 56.528 54.840 -0.252 0.000 0.747 383 L CB -0.798 40.984 42.059 -0.461 0.000 0.896 383 L HN 0.123 nan 8.230 nan 0.000 0.432 384 A N -0.599 122.290 122.820 0.116 0.000 2.019 384 A HA -0.141 4.178 4.320 -0.000 0.000 0.219 384 A C 2.226 179.901 177.584 0.152 0.000 1.164 384 A CA 1.839 54.077 52.037 0.336 0.000 0.644 384 A CB -0.723 18.486 19.000 0.348 0.000 0.805 384 A HN 0.523 nan 8.150 nan 0.000 0.449 385 I N -1.296 119.313 120.570 0.065 0.000 2.233 385 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 385 I C 2.720 178.850 176.117 0.021 0.000 1.093 385 I CA 1.248 62.574 61.300 0.044 0.000 1.380 385 I CB -0.422 37.590 38.000 0.021 0.000 1.067 385 I HN 0.297 nan 8.210 nan 0.000 0.413 386 M N 0.426 120.012 119.600 -0.024 0.000 2.082 386 M HA -0.231 4.249 4.480 -0.000 0.000 0.258 386 M C 2.438 178.761 176.300 0.038 0.000 1.069 386 M CA 1.866 57.135 55.300 -0.050 0.000 1.102 386 M CB -0.316 32.160 32.600 -0.206 0.000 1.336 386 M HN 0.130 nan 8.290 nan 0.000 0.404 387 V N -0.529 119.418 119.914 0.054 0.000 2.307 387 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 387 V C 2.267 178.408 176.094 0.078 0.000 1.045 387 V CA 1.885 64.234 62.300 0.081 0.000 1.024 387 V CB -0.729 31.094 31.823 -0.000 0.000 0.651 387 V HN 0.408 nan 8.190 nan 0.000 0.449 388 R N 0.987 121.539 120.500 0.086 0.000 2.082 388 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 388 R C 2.216 178.549 176.300 0.055 0.000 1.136 388 R CA 1.754 57.901 56.100 0.079 0.000 0.935 388 R CB -1.227 29.124 30.300 0.085 0.000 0.842 388 R HN 0.506 nan 8.270 nan 0.000 0.430 389 G N -0.728 108.099 108.800 0.045 0.000 2.657 389 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.210 389 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.210 389 G C 0.849 175.769 174.900 0.034 0.000 1.145 389 G CA 1.005 46.124 45.100 0.032 0.000 0.776 389 G HN 0.456 nan 8.290 nan 0.000 0.540 390 N N -0.654 118.073 118.700 0.045 0.000 2.171 390 N HA 0.070 4.810 4.740 -0.000 0.000 0.212 390 N C 1.642 177.173 175.510 0.034 0.000 1.184 390 N CA -0.326 52.751 53.050 0.044 0.000 0.888 390 N CB 0.040 38.568 38.487 0.070 0.000 1.038 390 N HN 0.070 nan 8.380 nan 0.000 0.517 391 L N 0.309 121.552 121.223 0.033 0.000 2.201 391 L HA 0.254 4.594 4.340 -0.000 0.000 0.212 391 L C 1.882 178.764 176.870 0.020 0.000 1.105 391 L CA 1.671 56.528 54.840 0.027 0.000 0.775 391 L CB -0.928 41.150 42.059 0.031 0.000 0.913 391 L HN 0.206 nan 8.230 nan 0.000 0.440 392 A N -0.343 122.488 122.820 0.019 0.000 1.898 392 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 392 A C 2.405 179.997 177.584 0.013 0.000 1.181 392 A CA 1.409 53.454 52.037 0.015 0.000 0.620 392 A CB -0.988 18.020 19.000 0.014 0.000 0.819 392 A HN 0.533 nan 8.150 nan 0.000 0.442 393 A N -0.520 122.308 122.820 0.015 0.000 2.119 393 A HA 0.341 4.661 4.320 -0.000 0.000 0.217 393 A C 2.240 179.829 177.584 0.009 0.000 1.153 393 A CA 1.455 53.499 52.037 0.013 0.000 0.692 393 A CB -0.603 18.407 19.000 0.016 0.000 0.799 393 A HN 0.934 nan 8.150 nan 0.000 0.458 394 A N -0.876 121.949 122.820 0.009 0.000 2.119 394 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 394 A C 1.927 179.513 177.584 0.003 0.000 1.152 394 A CA 1.195 53.234 52.037 0.004 0.000 0.708 394 A CB -0.342 18.661 19.000 0.005 0.000 0.805 394 A HN 0.413 nan 8.150 nan 0.000 0.460 395 M N -1.162 118.441 119.600 0.005 0.000 2.419 395 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 395 M C 1.940 178.242 176.300 0.003 0.000 1.082 395 M CA 1.085 56.388 55.300 0.004 0.000 1.119 395 M CB -1.026 31.577 32.600 0.005 0.000 1.398 395 M HN 0.417 nan 8.290 nan 0.000 0.453 396 Q N 0.058 119.860 119.800 0.004 0.000 2.096 396 Q HA 0.069 4.409 4.340 -0.000 0.000 0.197 396 Q C 1.527 177.528 176.000 0.002 0.000 0.964 396 Q CA 1.987 57.792 55.803 0.003 0.000 0.838 396 Q CB 0.155 28.895 28.738 0.004 0.000 0.906 396 Q HN 0.657 nan 8.270 nan 0.000 0.444 397 G N -1.861 106.940 108.800 0.001 0.000 2.935 397 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.213 397 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.213 397 G C -0.435 174.463 174.900 -0.003 0.000 0.984 397 G CA -0.224 44.876 45.100 -0.001 0.000 0.790 397 G HN 0.112 nan 8.290 nan 0.000 0.538 398 L N 2.184 123.406 121.223 -0.002 0.000 2.511 398 L HA 0.493 4.833 4.340 -0.000 0.000 0.239 398 L C 0.622 177.485 176.870 -0.011 0.000 1.400 398 L CA -0.025 54.813 54.840 -0.003 0.000 1.226 398 L CB 0.092 42.154 42.059 0.004 0.000 1.475 398 L HN 0.327 nan 8.230 nan 0.000 0.428 399 L N 1.568 122.780 121.223 -0.018 0.000 2.331 399 L HA 0.636 4.976 4.340 -0.000 0.000 0.278 399 L C 0.304 177.137 176.870 -0.061 0.000 1.106 399 L CA 0.084 54.905 54.840 -0.031 0.000 0.824 399 L CB 0.876 42.921 42.059 -0.023 0.000 1.142 399 L HN 0.350 nan 8.230 nan 0.000 0.443 400 A N 6.991 129.751 122.820 -0.099 0.000 2.410 400 A HA 0.572 4.892 4.320 -0.000 0.000 0.289 400 A C -1.122 176.315 177.584 -0.245 0.000 1.200 400 A CA -0.476 51.441 52.037 -0.200 0.000 0.751 400 A CB 0.385 19.216 19.000 -0.280 0.000 1.161 400 A HN 0.652 nan 8.150 nan 0.000 0.459 401 L N 5.209 126.318 121.223 -0.189 0.000 2.277 401 L HA 0.419 4.759 4.340 -0.000 0.000 0.284 401 L C -2.157 174.609 176.870 -0.173 0.000 1.028 401 L CA -1.689 53.070 54.840 -0.135 0.000 0.835 401 L CB 1.824 43.860 42.059 -0.038 0.000 1.215 401 L HN 0.514 nan 8.230 nan 0.000 0.425 402 P HA 0.337 nan 4.420 nan 0.000 0.282 402 P C -1.230 176.082 177.300 0.020 0.000 1.259 402 P CA -0.694 62.275 63.100 -0.219 0.000 0.826 402 P CB 2.549 33.989 31.700 -0.432 0.000 1.064 403 L N 2.539 123.797 121.223 0.059 0.000 2.381 403 L HA 0.544 4.884 4.340 -0.000 0.000 0.274 403 L C -1.283 175.685 176.870 0.163 0.000 0.988 403 L CA -0.915 54.015 54.840 0.150 0.000 0.824 403 L CB 1.463 43.590 42.059 0.113 0.000 1.263 403 L HN 0.205 nan 8.230 nan 0.000 0.410 404 L N 5.073 126.435 121.223 0.231 0.000 2.322 404 L HA 0.943 5.283 4.340 -0.000 0.000 0.281 404 L C -0.737 176.290 176.870 0.262 0.000 1.014 404 L CA -0.066 54.920 54.840 0.244 0.000 0.815 404 L CB 1.547 43.771 42.059 0.275 0.000 1.247 404 L HN 0.770 nan 8.230 nan 0.000 0.421 405 A N 3.256 126.229 122.820 0.255 0.000 2.355 405 A HA 0.970 5.290 4.320 -0.000 0.000 0.317 405 A C -0.288 177.464 177.584 0.280 0.000 1.094 405 A CA 0.143 52.322 52.037 0.236 0.000 0.764 405 A CB 1.366 20.477 19.000 0.186 0.000 1.230 405 A HN 1.017 nan 8.150 nan 0.000 0.448 406 G N -0.635 108.306 108.800 0.235 0.000 2.649 406 G HA2 0.527 4.487 3.960 -0.000 0.000 0.290 406 G HA3 0.527 4.487 3.960 -0.000 0.000 0.290 406 G C -2.184 172.742 174.900 0.043 0.000 1.426 406 G CA -0.409 44.824 45.100 0.222 0.000 0.794 406 G HN 0.890 nan 8.290 nan 0.000 0.483 407 Y N 0.748 121.019 120.300 -0.049 0.000 2.338 407 Y HA 0.525 5.075 4.550 -0.000 0.000 0.333 407 Y C -1.011 174.722 175.900 -0.279 0.000 0.968 407 Y CA -0.899 57.126 58.100 -0.125 0.000 1.123 407 Y CB 2.246 40.761 38.460 0.092 0.000 1.165 407 Y HN 0.452 nan 8.280 nan 0.000 0.452 408 D N 5.668 125.632 120.400 -0.726 0.000 2.411 408 D HA 0.066 4.706 4.640 -0.000 0.000 0.225 408 D C 0.741 176.711 176.300 -0.550 0.000 1.156 408 D CA 0.087 53.746 54.000 -0.569 0.000 0.874 408 D CB 0.824 41.309 40.800 -0.524 0.000 1.034 408 D HN 0.725 nan 8.370 nan 0.000 0.502 409 I N 3.968 124.233 120.570 -0.508 0.000 2.614 409 I HA -0.182 3.988 4.170 -0.000 0.000 0.258 409 I C 1.209 177.157 176.117 -0.283 0.000 1.189 409 I CA 1.243 62.280 61.300 -0.439 0.000 1.462 409 I CB -0.113 37.467 38.000 -0.701 0.000 1.092 409 I HN 0.433 nan 8.210 nan 0.000 0.442 410 H N 0.263 119.245 119.070 -0.148 0.000 2.517 410 H HA 0.486 5.042 4.556 -0.000 0.000 0.282 410 H C 0.762 176.029 175.328 -0.102 0.000 1.023 410 H CA 0.237 56.229 56.048 -0.092 0.000 1.169 410 H CB -0.681 29.048 29.762 -0.056 0.000 1.454 410 H HN 0.282 nan 8.280 nan 0.000 0.556 411 A N 0.345 123.121 122.820 -0.073 0.000 2.340 411 A HA 0.288 4.608 4.320 -0.000 0.000 0.268 411 A C 1.350 178.895 177.584 -0.064 0.000 1.100 411 A CA -0.149 51.827 52.037 -0.101 0.000 0.803 411 A CB 0.660 19.527 19.000 -0.221 0.000 1.043 411 A HN 0.279 nan 8.150 nan 0.000 0.488 412 S N 0.452 116.124 115.700 -0.046 0.000 2.343 412 S HA -0.119 4.351 4.470 -0.000 0.000 0.219 412 S C 0.747 175.329 174.600 -0.030 0.000 1.033 412 S CA 1.676 59.859 58.200 -0.027 0.000 1.014 412 S CB -0.239 62.949 63.200 -0.021 0.000 0.915 412 S HN 0.868 nan 8.310 nan 0.000 0.435 413 D N 1.380 121.753 120.400 -0.045 0.000 2.396 413 D HA 0.312 4.952 4.640 -0.000 0.000 0.225 413 D C -2.101 174.164 176.300 -0.058 0.000 1.121 413 D CA -2.517 51.461 54.000 -0.037 0.000 0.853 413 D CB 1.352 42.133 40.800 -0.031 0.000 1.043 413 D HN -0.066 nan 8.370 nan 0.000 0.500 414 P HA -0.113 nan 4.420 nan 0.000 0.222 414 P C 1.216 178.544 177.300 0.046 0.000 1.147 414 P CA 0.754 63.870 63.100 0.026 0.000 0.790 414 P CB 0.355 32.108 31.700 0.088 0.000 0.780 415 Q N -0.565 119.246 119.800 0.018 0.000 2.119 415 Q HA -0.039 4.301 4.340 -0.000 0.000 0.201 415 Q C 1.476 177.465 176.000 -0.019 0.000 0.972 415 Q CA 1.710 57.525 55.803 0.020 0.000 0.847 415 Q CB -0.482 28.268 28.738 0.020 0.000 0.903 415 Q HN 0.346 nan 8.270 nan 0.000 0.433 416 S N -1.418 114.249 115.700 -0.055 0.000 2.588 416 S HA 0.491 4.961 4.470 -0.000 0.000 0.245 416 S C 1.048 175.547 174.600 -0.168 0.000 1.021 416 S CA 0.093 58.245 58.200 -0.080 0.000 1.006 416 S CB 0.796 63.968 63.200 -0.048 0.000 0.830 416 S HN 0.226 nan 8.310 nan 0.000 0.468 417 A N 1.031 123.688 122.820 -0.273 0.000 2.238 417 A HA 0.560 4.880 4.320 -0.000 0.000 0.208 417 A C 1.297 178.519 177.584 -0.602 0.000 1.177 417 A CA 0.185 51.895 52.037 -0.545 0.000 0.804 417 A CB -0.733 17.719 19.000 -0.913 0.000 0.823 417 A HN 0.676 nan 8.150 nan 0.000 0.482 418 G N 0.062 108.674 108.800 -0.313 0.000 2.491 418 G HA2 0.466 4.426 3.960 -0.000 0.000 0.242 418 G HA3 0.466 4.426 3.960 -0.000 0.000 0.242 418 G C -0.164 174.616 174.900 -0.200 0.000 1.266 418 G CA -0.389 44.603 45.100 -0.180 0.000 0.844 418 G HN 0.241 nan 8.290 nan 0.000 0.571 419 R N 0.935 121.328 120.500 -0.179 0.000 2.621 419 R HA 0.445 4.785 4.340 -0.000 0.000 0.284 419 R C -0.964 175.374 176.300 0.064 0.000 0.998 419 R CA -0.692 55.328 56.100 -0.133 0.000 0.895 419 R CB 2.192 32.214 30.300 -0.464 0.000 1.195 419 R HN 0.483 nan 8.270 nan 0.000 0.450 420 I N 2.235 122.871 120.570 0.109 0.000 2.466 420 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 420 I C -0.454 175.764 176.117 0.169 0.000 1.026 420 I CA -1.140 60.248 61.300 0.147 0.000 1.078 420 I CB 2.358 40.414 38.000 0.094 0.000 1.249 420 I HN 0.076 nan 8.210 nan 0.000 0.429 421 V N 4.293 124.332 119.914 0.208 0.000 2.656 421 V HA 0.538 4.658 4.120 -0.000 0.000 0.307 421 V C -0.119 176.080 176.094 0.175 0.000 1.051 421 V CA -0.531 61.873 62.300 0.174 0.000 0.893 421 V CB 2.076 34.008 31.823 0.182 0.000 0.999 421 V HN 0.873 nan 8.190 nan 0.000 0.426 422 S N 3.193 118.929 115.700 0.061 0.000 2.568 422 S HA 0.867 5.337 4.470 -0.000 0.000 0.302 422 S C -1.116 173.464 174.600 -0.033 0.000 1.082 422 S CA -0.649 57.617 58.200 0.110 0.000 1.009 422 S CB 1.720 64.953 63.200 0.055 0.000 1.069 422 S HN 0.369 nan 8.310 nan 0.000 0.500 423 F N 1.396 121.380 119.950 0.056 0.000 2.507 423 F HA 0.394 4.921 4.527 -0.000 0.000 0.325 423 F C 0.255 176.067 175.800 0.019 0.000 1.116 423 F CA -0.795 57.242 58.000 0.061 0.000 0.930 423 F CB 1.670 40.699 39.000 0.048 0.000 1.146 423 F HN 0.726 nan 8.300 nan 0.000 0.447 424 D N 1.786 122.268 120.400 0.136 0.000 2.411 424 D HA 0.356 4.996 4.640 -0.000 0.000 0.251 424 D C 1.009 177.362 176.300 0.089 0.000 1.201 424 D CA -0.416 53.627 54.000 0.072 0.000 0.996 424 D CB 0.771 41.578 40.800 0.011 0.000 1.101 424 D HN 0.504 nan 8.370 nan 0.000 0.504 425 A N 0.383 123.231 122.820 0.046 0.000 1.940 425 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 425 A C 2.147 179.760 177.584 0.049 0.000 1.176 425 A CA 2.235 54.294 52.037 0.038 0.000 0.631 425 A CB -1.380 17.630 19.000 0.017 0.000 0.814 425 A HN 0.740 nan 8.150 nan 0.000 0.446 426 A N -1.740 121.107 122.820 0.045 0.000 2.172 426 A HA 0.341 4.661 4.320 -0.000 0.000 0.216 426 A C 1.827 179.461 177.584 0.084 0.000 1.154 426 A CA 1.456 53.521 52.037 0.047 0.000 0.701 426 A CB -1.032 17.984 19.000 0.027 0.000 0.789 426 A HN 2.028 nan 8.150 nan 0.000 0.465 427 G N -2.144 106.733 108.800 0.128 0.000 2.140 427 G HA2 0.064 4.024 3.960 -0.000 0.000 0.211 427 G HA3 0.064 4.024 3.960 -0.000 0.000 0.211 427 G C 0.495 175.558 174.900 0.272 0.000 1.013 427 G CA 0.172 45.408 45.100 0.226 0.000 0.705 427 G HN 1.347 nan 8.290 nan 0.000 0.508 428 G N -0.116 108.776 108.800 0.155 0.000 2.448 428 G HA2 0.606 4.566 3.960 -0.000 0.000 0.285 428 G HA3 0.606 4.566 3.960 -0.000 0.000 0.285 428 G C 0.377 175.255 174.900 -0.036 0.000 1.176 428 G CA -0.316 44.809 45.100 0.042 0.000 0.852 428 G HN 1.012 nan 8.290 nan 0.000 0.530 429 W N 1.403 122.517 121.300 -0.310 0.000 2.632 429 W HA 0.644 5.304 4.660 -0.000 0.000 0.328 429 W C -1.356 174.947 176.519 -0.360 0.000 1.044 429 W CA -1.545 55.421 57.345 -0.631 0.000 1.225 429 W CB 1.152 30.096 29.460 -0.861 0.000 1.396 429 W HN 0.439 nan 8.180 nan 0.000 0.499 430 N N 2.429 121.020 118.700 -0.181 0.000 2.258 430 N HA 0.502 5.242 4.740 -0.000 0.000 0.299 430 N C -1.589 173.948 175.510 0.045 0.000 1.047 430 N CA -0.617 52.344 53.050 -0.149 0.000 0.814 430 N CB 1.964 40.353 38.487 -0.164 0.000 1.413 430 N HN 0.457 nan 8.380 nan 0.000 0.478 431 I N 2.399 123.034 120.570 0.108 0.000 2.315 431 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 431 I C 0.056 176.197 176.117 0.040 0.000 1.006 431 I CA -0.778 60.610 61.300 0.146 0.000 1.265 431 I CB 1.048 39.189 38.000 0.235 0.000 1.387 431 I HN 0.361 nan 8.210 nan 0.000 0.475 432 E N 6.200 126.410 120.200 0.016 0.000 2.338 432 E HA 0.102 4.452 4.350 -0.000 0.000 0.272 432 E C 0.103 176.667 176.600 -0.061 0.000 1.029 432 E CA 0.113 56.483 56.400 -0.050 0.000 0.872 432 E CB 1.269 30.920 29.700 -0.082 0.000 1.015 432 E HN 0.559 nan 8.360 nan 0.000 0.417 433 E N 1.261 121.405 120.200 -0.092 0.000 2.490 433 E HA -0.005 4.345 4.350 -0.000 0.000 0.209 433 E C 0.702 177.227 176.600 -0.124 0.000 0.971 433 E CA 0.015 56.368 56.400 -0.079 0.000 0.988 433 E CB 0.418 30.084 29.700 -0.058 0.000 1.029 433 E HN 0.460 nan 8.360 nan 0.000 0.496 434 E N 0.108 120.172 120.200 -0.226 0.000 2.338 434 E HA -0.079 4.271 4.350 -0.000 0.000 0.197 434 E C 1.311 177.625 176.600 -0.477 0.000 1.007 434 E CA 0.655 56.829 56.400 -0.377 0.000 0.849 434 E CB 0.123 29.459 29.700 -0.606 0.000 0.774 434 E HN 0.365 nan 8.360 nan 0.000 0.506 435 G N 0.551 109.147 108.800 -0.341 0.000 2.234 435 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.235 435 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.235 435 G C -0.035 174.681 174.900 -0.305 0.000 0.997 435 G CA 0.504 45.435 45.100 -0.281 0.000 0.623 435 G HN 0.351 nan 8.290 nan 0.000 0.514 436 Y N -1.632 118.465 120.300 -0.338 0.000 2.655 436 Y HA 0.881 5.431 4.550 -0.000 0.000 0.336 436 Y C -0.634 175.205 175.900 -0.101 0.000 1.154 436 Y CA -1.206 56.772 58.100 -0.204 0.000 1.055 436 Y CB 1.162 39.461 38.460 -0.268 0.000 1.295 436 Y HN 0.477 nan 8.280 nan 0.000 0.465 437 Q N 1.292 121.180 119.800 0.147 0.000 2.647 437 Q HA 0.841 5.181 4.340 -0.000 0.000 0.283 437 Q C -2.133 173.948 176.000 0.135 0.000 0.943 437 Q CA -0.117 55.740 55.803 0.090 0.000 0.813 437 Q CB 2.393 31.145 28.738 0.022 0.000 1.477 437 Q HN 1.408 nan 8.270 nan 0.000 0.393 438 A N 0.842 123.723 122.820 0.102 0.000 2.594 438 A HA 0.865 5.185 4.320 -0.000 0.000 0.295 438 A C -1.357 176.262 177.584 0.058 0.000 1.071 438 A CA -0.009 52.080 52.037 0.087 0.000 0.685 438 A CB 1.307 20.364 19.000 0.094 0.000 1.285 438 A HN 1.289 nan 8.150 nan 0.000 0.405 439 V N -1.296 118.648 119.914 0.051 0.000 3.040 439 V HA 1.040 5.160 4.120 -0.000 0.000 0.312 439 V C 0.319 176.429 176.094 0.027 0.000 1.115 439 V CA -0.051 62.269 62.300 0.033 0.000 0.998 439 V CB 0.901 32.744 31.823 0.032 0.000 1.042 439 V HN 2.905 nan 8.190 nan 0.000 0.433 440 G N 1.951 110.760 108.800 0.014 0.000 2.462 440 G HA2 0.118 4.078 3.960 -0.000 0.000 0.685 440 G HA3 0.118 4.078 3.960 -0.000 0.000 0.685 440 G C 0.504 175.414 174.900 0.017 0.000 1.295 440 G CA 0.326 45.435 45.100 0.015 0.000 0.941 440 G HN 2.285 nan 8.290 nan 0.000 0.554 441 S N -1.253 114.463 115.700 0.026 0.000 2.469 441 S HA 0.212 4.682 4.470 -0.000 0.000 0.238 441 S C 1.930 176.578 174.600 0.080 0.000 0.998 441 S CA 1.842 60.065 58.200 0.039 0.000 0.957 441 S CB 0.081 63.307 63.200 0.044 0.000 0.764 441 S HN 2.189 nan 8.310 nan 0.000 0.514 442 G N 0.866 109.728 108.800 0.103 0.000 3.519 442 G HA2 0.271 4.231 3.960 -0.000 0.000 0.269 442 G HA3 0.271 4.231 3.960 -0.000 0.000 0.269 442 G C 1.154 176.133 174.900 0.132 0.000 1.028 442 G CA 0.303 45.533 45.100 0.217 0.000 0.809 442 G HN 0.601 nan 8.290 nan 0.000 0.521 443 S N 0.552 116.272 115.700 0.033 0.000 2.400 443 S HA -0.111 4.359 4.470 -0.000 0.000 0.232 443 S C 2.138 176.719 174.600 -0.032 0.000 1.025 443 S CA 0.761 58.969 58.200 0.014 0.000 0.993 443 S CB -0.205 62.998 63.200 0.005 0.000 0.808 443 S HN 0.090 nan 8.310 nan 0.000 0.478 444 L N 0.427 121.544 121.223 -0.177 0.000 2.072 444 L HA 0.221 4.561 4.340 -0.000 0.000 0.205 444 L C 2.250 178.991 176.870 -0.214 0.000 1.079 444 L CA 1.206 55.889 54.840 -0.262 0.000 0.752 444 L CB -1.517 40.269 42.059 -0.454 0.000 0.906 444 L HN 0.254 nan 8.230 nan 0.000 0.436 445 F N -0.381 119.579 119.950 0.017 0.000 2.186 445 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 445 F C 2.446 178.253 175.800 0.013 0.000 1.090 445 F CA 0.915 58.922 58.000 0.012 0.000 1.307 445 F CB -1.284 37.717 39.000 0.002 0.000 1.019 445 F HN 0.059 nan 8.300 nan 0.000 0.489 446 A N -0.069 122.865 122.820 0.189 0.000 1.897 446 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 446 A C 2.205 179.822 177.584 0.054 0.000 1.181 446 A CA 1.399 53.504 52.037 0.113 0.000 0.620 446 A CB -0.578 18.484 19.000 0.104 0.000 0.821 446 A HN 0.286 nan 8.150 nan 0.000 0.443 447 K N -0.176 120.267 120.400 0.071 0.000 2.148 447 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 447 K C 2.151 178.783 176.600 0.054 0.000 1.050 447 K CA 1.332 57.687 56.287 0.112 0.000 0.942 447 K CB -0.070 32.533 32.500 0.172 0.000 0.724 447 K HN 0.391 nan 8.250 nan 0.000 0.446 448 S N -0.219 115.512 115.700 0.051 0.000 2.436 448 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 448 S C 1.869 176.484 174.600 0.024 0.000 1.014 448 S CA 0.776 59.006 58.200 0.051 0.000 0.950 448 S CB 0.028 63.272 63.200 0.072 0.000 0.784 448 S HN 0.268 nan 8.310 nan 0.000 0.504 449 S N 1.468 117.180 115.700 0.019 0.000 2.357 449 S HA 0.054 4.524 4.470 -0.000 0.000 0.221 449 S C 1.907 176.459 174.600 -0.080 0.000 1.031 449 S CA 0.896 59.100 58.200 0.006 0.000 0.982 449 S CB -0.281 62.943 63.200 0.040 0.000 0.853 449 S HN 0.426 nan 8.310 nan 0.000 0.458 450 M N 1.022 120.497 119.600 -0.208 0.000 2.213 450 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 450 M C 2.288 178.277 176.300 -0.518 0.000 1.062 450 M CA 1.314 56.348 55.300 -0.444 0.000 1.105 450 M CB -0.334 31.765 32.600 -0.834 0.000 1.385 450 M HN 0.296 nan 8.290 nan 0.000 0.417 451 K N 0.504 120.685 120.400 -0.366 0.000 2.103 451 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 451 K C 1.746 178.362 176.600 0.026 0.000 1.048 451 K CA 1.141 57.395 56.287 -0.056 0.000 0.930 451 K CB 0.206 32.758 32.500 0.087 0.000 0.716 451 K HN 0.157 nan 8.250 nan 0.000 0.444 452 K N 0.093 120.492 120.400 -0.000 0.000 2.323 452 K HA 0.057 4.377 4.320 -0.000 0.000 0.197 452 K C 1.804 178.421 176.600 0.027 0.000 1.043 452 K CA 0.507 56.810 56.287 0.027 0.000 0.997 452 K CB 0.383 32.897 32.500 0.024 0.000 0.807 452 K HN 0.223 nan 8.250 nan 0.000 0.497 453 L N -0.724 120.505 121.223 0.011 0.000 2.590 453 L HA 0.086 4.426 4.340 -0.000 0.000 0.227 453 L C 1.939 178.841 176.870 0.054 0.000 1.099 453 L CA 0.003 54.855 54.840 0.019 0.000 0.872 453 L CB -0.202 41.859 42.059 0.003 0.000 1.088 453 L HN -0.025 nan 8.230 nan 0.000 0.479 454 Y N 1.683 121.943 120.300 -0.067 0.000 2.315 454 Y HA -0.288 4.262 4.550 -0.000 0.000 0.288 454 Y C 2.789 178.713 175.900 0.040 0.000 1.154 454 Y CA 1.353 59.447 58.100 -0.009 0.000 1.229 454 Y CB -0.152 38.331 38.460 0.039 0.000 0.980 454 Y HN 0.278 nan 8.280 nan 0.000 0.540 455 S N -0.938 114.759 115.700 -0.005 0.000 2.474 455 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 455 S C 1.559 176.100 174.600 -0.098 0.000 0.997 455 S CA 1.127 59.289 58.200 -0.063 0.000 0.949 455 S CB -0.429 62.778 63.200 0.011 0.000 0.766 455 S HN 0.650 nan 8.310 nan 0.000 0.517 456 Q N 0.629 120.378 119.800 -0.084 0.000 2.451 456 Q HA 0.197 4.537 4.340 -0.000 0.000 0.206 456 Q C -0.350 175.589 176.000 -0.101 0.000 0.947 456 Q CA 0.129 55.889 55.803 -0.072 0.000 0.937 456 Q CB 0.133 28.845 28.738 -0.043 0.000 1.025 456 Q HN 0.400 nan 8.270 nan 0.000 0.511 457 V N 2.119 121.924 119.914 -0.180 0.000 2.387 457 V HA 0.020 4.140 4.120 -0.000 0.000 0.260 457 V C 1.035 177.040 176.094 -0.149 0.000 1.054 457 V CA 0.728 62.920 62.300 -0.181 0.000 0.967 457 V CB 0.759 32.411 31.823 -0.285 0.000 1.036 457 V HN 0.358 nan 8.190 nan 0.000 0.481 458 T N -0.725 113.785 114.554 -0.074 0.000 2.969 458 T HA 0.232 4.582 4.350 -0.000 0.000 0.258 458 T C 0.166 174.873 174.700 0.011 0.000 0.962 458 T CA 0.159 62.239 62.100 -0.034 0.000 0.903 458 T CB 0.417 69.263 68.868 -0.037 0.000 1.177 458 T HN 0.693 nan 8.240 nan 0.000 0.511 459 D N -0.517 119.869 120.400 -0.023 0.000 2.768 459 D HA 0.293 4.933 4.640 -0.000 0.000 0.327 459 D C 1.199 177.267 176.300 -0.386 0.000 1.302 459 D CA -0.200 53.761 54.000 -0.065 0.000 0.897 459 D CB 0.858 41.620 40.800 -0.064 0.000 1.420 459 D HN 0.009 nan 8.370 nan 0.000 0.494 460 G N -0.390 107.982 108.800 -0.713 0.000 2.432 460 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 460 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 460 G C 0.954 175.564 174.900 -0.483 0.000 1.135 460 G CA 0.950 45.401 45.100 -1.081 0.000 0.767 460 G HN 0.514 nan 8.290 nan 0.000 0.550 461 D N 0.657 120.889 120.400 -0.280 0.000 2.091 461 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 461 D C 3.019 179.238 176.300 -0.136 0.000 0.980 461 D CA 1.532 55.432 54.000 -0.167 0.000 0.831 461 D CB -0.110 40.620 40.800 -0.118 0.000 0.987 461 D HN 0.414 nan 8.370 nan 0.000 0.460 462 S N -0.110 115.512 115.700 -0.129 0.000 2.402 462 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 462 S C 2.221 176.779 174.600 -0.070 0.000 1.021 462 S CA 1.322 59.469 58.200 -0.088 0.000 0.974 462 S CB -0.769 62.384 63.200 -0.078 0.000 0.800 462 S HN 0.229 nan 8.310 nan 0.000 0.484 463 G N 1.802 110.539 108.800 -0.104 0.000 2.418 463 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.217 463 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.217 463 G C 1.374 176.279 174.900 0.009 0.000 1.158 463 G CA 0.937 46.027 45.100 -0.016 0.000 0.771 463 G HN 0.487 nan 8.290 nan 0.000 0.545 464 L N 0.226 121.414 121.223 -0.058 0.000 2.156 464 L HA 0.212 4.551 4.340 -0.000 0.000 0.208 464 L C 2.662 179.527 176.870 -0.008 0.000 1.095 464 L CA 1.580 56.407 54.840 -0.021 0.000 0.770 464 L CB -0.325 41.703 42.059 -0.052 0.000 0.914 464 L HN 0.185 nan 8.230 nan 0.000 0.439 465 R N -1.070 119.414 120.500 -0.027 0.000 2.075 465 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 465 R C 2.052 178.352 176.300 0.000 0.000 1.126 465 R CA 1.705 57.791 56.100 -0.024 0.000 0.963 465 R CB -0.230 30.045 30.300 -0.041 0.000 0.858 465 R HN 0.334 nan 8.270 nan 0.000 0.435 466 V N 1.115 121.037 119.914 0.013 0.000 2.407 466 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 466 V C 2.477 178.600 176.094 0.050 0.000 1.055 466 V CA 1.848 64.168 62.300 0.033 0.000 1.049 466 V CB -0.593 31.264 31.823 0.056 0.000 0.662 466 V HN 0.509 nan 8.190 nan 0.000 0.455 467 A N -0.249 122.609 122.820 0.064 0.000 1.902 467 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 467 A C 2.365 179.994 177.584 0.074 0.000 1.181 467 A CA 2.082 54.165 52.037 0.077 0.000 0.623 467 A CB -0.627 18.426 19.000 0.088 0.000 0.818 467 A HN 0.344 nan 8.150 nan 0.000 0.443 468 V N -0.223 119.729 119.914 0.064 0.000 2.427 468 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 468 V C 2.445 178.604 176.094 0.108 0.000 1.051 468 V CA 2.156 64.505 62.300 0.081 0.000 1.048 468 V CB -0.634 31.221 31.823 0.054 0.000 0.666 468 V HN 0.731 nan 8.190 nan 0.000 0.456 469 E N 0.171 120.415 120.200 0.074 0.000 2.106 469 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 469 E C 2.269 178.951 176.600 0.136 0.000 0.984 469 E CA 1.148 57.601 56.400 0.089 0.000 0.806 469 E CB -0.189 29.527 29.700 0.028 0.000 0.750 469 E HN 0.575 nan 8.360 nan 0.000 0.458 470 A N 0.627 123.503 122.820 0.093 0.000 1.902 470 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 470 A C 2.022 179.670 177.584 0.107 0.000 1.181 470 A CA 0.969 53.056 52.037 0.083 0.000 0.623 470 A CB -0.448 18.583 19.000 0.051 0.000 0.818 470 A HN 0.285 nan 8.150 nan 0.000 0.443 471 L N -2.037 119.254 121.223 0.114 0.000 2.217 471 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 471 L C 2.200 179.134 176.870 0.107 0.000 1.107 471 L CA 1.509 56.411 54.840 0.104 0.000 0.783 471 L CB -1.045 41.075 42.059 0.103 0.000 0.919 471 L HN 0.597 nan 8.230 nan 0.000 0.442 472 Y N 0.020 120.338 120.300 0.030 0.000 2.220 472 Y HA -0.198 4.352 4.550 0.000 0.000 0.291 472 Y C 2.302 178.203 175.900 0.001 0.000 1.129 472 Y CA 1.627 59.738 58.100 0.018 0.000 1.161 472 Y CB 0.034 38.506 38.460 0.020 0.000 0.997 472 Y HN 0.213 nan 8.280 nan 0.000 0.522 473 D N -0.049 120.422 120.400 0.118 0.000 2.144 473 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 473 D C 2.225 178.498 176.300 -0.044 0.000 0.978 473 D CA 1.279 55.301 54.000 0.037 0.000 0.833 473 D CB -0.340 40.522 40.800 0.103 0.000 0.961 473 D HN 0.477 nan 8.370 nan 0.000 0.470 474 A N 1.051 123.886 122.820 0.025 0.000 1.902 474 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 474 A C 2.284 179.829 177.584 -0.065 0.000 1.181 474 A CA 2.049 54.124 52.037 0.064 0.000 0.623 474 A CB -0.546 18.521 19.000 0.112 0.000 0.818 474 A HN 0.232 nan 8.150 nan 0.000 0.443 475 A N -0.706 122.037 122.820 -0.127 0.000 2.066 475 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 475 A C 1.785 179.207 177.584 -0.270 0.000 1.157 475 A CA 1.781 53.709 52.037 -0.182 0.000 0.670 475 A CB -0.450 18.431 19.000 -0.197 0.000 0.804 475 A HN 0.459 nan 8.150 nan 0.000 0.453 476 D N -0.078 120.114 120.400 -0.346 0.000 2.149 476 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 476 D C 0.875 176.975 176.300 -0.333 0.000 0.972 476 D CA 1.221 55.014 54.000 -0.345 0.000 0.835 476 D CB -0.002 40.606 40.800 -0.321 0.000 0.966 476 D HN 0.387 nan 8.370 nan 0.000 0.476 477 D N -0.798 119.316 120.400 -0.477 0.000 2.417 477 D HA 0.036 4.676 4.640 -0.000 0.000 0.207 477 D C -0.353 175.585 176.300 -0.603 0.000 1.075 477 D CA 0.099 53.654 54.000 -0.741 0.000 0.851 477 D CB 0.652 40.542 40.800 -1.517 0.000 0.976 477 D HN 0.175 nan 8.370 nan 0.000 0.505 478 D N -0.033 120.179 120.400 -0.313 0.000 2.505 478 D HA 0.060 4.699 4.640 -0.000 0.000 0.250 478 D C 1.147 177.413 176.300 -0.058 0.000 1.164 478 D CA -0.459 53.504 54.000 -0.061 0.000 0.870 478 D CB 1.518 42.402 40.800 0.140 0.000 1.160 478 D HN -0.195 nan 8.370 nan 0.000 0.549 479 S N 2.523 118.196 115.700 -0.044 0.000 2.469 479 S HA -0.100 4.370 4.470 -0.000 0.000 0.238 479 S C 1.744 176.330 174.600 -0.023 0.000 0.998 479 S CA 0.718 58.893 58.200 -0.042 0.000 0.957 479 S CB -0.104 63.076 63.200 -0.033 0.000 0.764 479 S HN 0.442 nan 8.310 nan 0.000 0.514 480 A N 0.688 123.507 122.820 -0.002 0.000 2.169 480 A HA 0.304 4.624 4.320 -0.000 0.000 0.212 480 A C 1.036 178.621 177.584 0.002 0.000 1.153 480 A CA 0.413 52.453 52.037 0.004 0.000 0.756 480 A CB -0.287 18.724 19.000 0.019 0.000 0.813 480 A HN 0.461 nan 8.150 nan 0.000 0.471 481 T N 0.604 115.156 114.554 -0.004 0.000 2.771 481 T HA 0.516 4.866 4.350 -0.000 0.000 0.281 481 T C 0.309 174.987 174.700 -0.037 0.000 0.982 481 T CA 0.015 62.111 62.100 -0.007 0.000 0.978 481 T CB 1.491 70.365 68.868 0.010 0.000 0.930 481 T HN 0.313 nan 8.240 nan 0.000 0.447 482 G N 1.714 110.495 108.800 -0.033 0.000 2.353 482 G HA2 0.547 4.507 3.960 -0.000 0.000 0.284 482 G HA3 0.547 4.507 3.960 -0.000 0.000 0.284 482 G C 0.416 175.281 174.900 -0.057 0.000 1.172 482 G CA -0.606 44.463 45.100 -0.050 0.000 0.854 482 G HN 0.860 nan 8.290 nan 0.000 0.485 483 G N 1.762 110.508 108.800 -0.089 0.000 2.547 483 G HA2 0.627 4.587 3.960 -0.000 0.000 0.291 483 G HA3 0.627 4.587 3.960 -0.000 0.000 0.291 483 G C -2.121 172.752 174.900 -0.046 0.000 1.211 483 G CA -1.094 43.954 45.100 -0.088 0.000 0.950 483 G HN 0.572 nan 8.290 nan 0.000 0.504 484 P HA 0.099 nan 4.420 nan 0.000 0.266 484 P C -1.003 176.182 177.300 -0.192 0.000 1.215 484 P CA -0.068 62.996 63.100 -0.060 0.000 0.763 484 P CB 1.139 32.973 31.700 0.224 0.000 0.806 485 D N 3.730 123.898 120.400 -0.387 0.000 2.441 485 D HA 0.079 4.719 4.640 -0.000 0.000 0.221 485 D C 0.920 176.984 176.300 -0.393 0.000 1.156 485 D CA -0.392 53.426 54.000 -0.303 0.000 0.896 485 D CB 0.342 40.996 40.800 -0.245 0.000 1.028 485 D HN 0.015 nan 8.370 nan 0.000 0.509 486 L N 3.777 124.884 121.223 -0.193 0.000 2.291 486 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 486 L C 2.262 179.114 176.870 -0.030 0.000 1.120 486 L CA 0.648 55.453 54.840 -0.059 0.000 0.799 486 L CB -0.285 41.810 42.059 0.059 0.000 0.925 486 L HN 0.333 nan 8.230 nan 0.000 0.446 487 V N -0.893 118.988 119.914 -0.056 0.000 2.346 487 V HA -0.160 3.960 4.120 -0.000 0.000 0.244 487 V C 2.397 178.469 176.094 -0.037 0.000 1.037 487 V CA 1.432 63.713 62.300 -0.031 0.000 1.029 487 V CB -0.396 31.409 31.823 -0.031 0.000 0.663 487 V HN 0.372 nan 8.190 nan 0.000 0.454 488 R N -0.194 120.262 120.500 -0.073 0.000 2.280 488 R HA 0.243 4.583 4.340 -0.000 0.000 0.195 488 R C 1.506 177.770 176.300 -0.060 0.000 0.935 488 R CA 0.669 56.732 56.100 -0.061 0.000 1.033 488 R CB 0.275 30.532 30.300 -0.072 0.000 0.964 488 R HN 0.581 nan 8.270 nan 0.000 0.489 489 G N 1.873 110.606 108.800 -0.112 0.000 2.182 489 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 489 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 489 G C -0.025 174.785 174.900 -0.150 0.000 1.042 489 G CA -0.136 44.942 45.100 -0.037 0.000 0.775 489 G HN 0.216 nan 8.290 nan 0.000 0.501 490 I N -0.180 120.129 120.570 -0.434 0.000 2.354 490 I HA 0.699 4.869 4.170 -0.000 0.000 0.292 490 I C 0.030 175.762 176.117 -0.641 0.000 0.989 490 I CA -0.901 60.208 61.300 -0.318 0.000 1.188 490 I CB 0.973 38.870 38.000 -0.171 0.000 1.342 490 I HN -0.026 nan 8.210 nan 0.000 0.457 491 F N 5.490 125.448 119.950 0.012 0.000 2.620 491 F HA 0.565 5.092 4.527 -0.000 0.000 0.320 491 F C -2.304 173.503 175.800 0.012 0.000 1.069 491 F CA -2.533 55.477 58.000 0.017 0.000 0.953 491 F CB 1.115 40.125 39.000 0.015 0.000 1.322 491 F HN 0.188 nan 8.300 nan 0.000 0.479 492 P HA 0.106 nan 4.420 nan 0.000 0.268 492 P C -0.467 176.892 177.300 0.098 0.000 1.208 492 P CA -0.104 63.065 63.100 0.116 0.000 0.777 492 P CB 0.411 32.180 31.700 0.116 0.000 0.875 493 T N -0.657 113.924 114.554 0.044 0.000 2.918 493 T HA 0.783 5.133 4.350 -0.000 0.000 0.283 493 T C -0.411 174.297 174.700 0.013 0.000 1.001 493 T CA -0.697 61.413 62.100 0.016 0.000 1.041 493 T CB 1.272 70.117 68.868 -0.040 0.000 1.028 493 T HN 0.453 nan 8.240 nan 0.000 0.511 494 A N 1.015 123.840 122.820 0.009 0.000 2.587 494 A HA 0.748 5.068 4.320 -0.000 0.000 0.293 494 A C -1.244 176.353 177.584 0.021 0.000 1.087 494 A CA -0.823 51.227 52.037 0.022 0.000 0.692 494 A CB 1.781 20.801 19.000 0.032 0.000 1.291 494 A HN 0.928 nan 8.150 nan 0.000 0.407 495 V N 1.457 121.396 119.914 0.042 0.000 2.709 495 V HA 0.612 4.732 4.120 -0.000 0.000 0.308 495 V C -0.784 175.358 176.094 0.079 0.000 1.062 495 V CA -0.362 61.969 62.300 0.051 0.000 0.901 495 V CB 1.841 33.700 31.823 0.060 0.000 1.003 495 V HN 0.852 nan 8.190 nan 0.000 0.425 496 I N 4.933 125.549 120.570 0.076 0.000 2.509 496 I HA 0.645 4.815 4.170 -0.000 0.000 0.293 496 I C -1.322 174.855 176.117 0.100 0.000 1.020 496 I CA -0.647 60.725 61.300 0.120 0.000 1.088 496 I CB 1.602 39.661 38.000 0.098 0.000 1.267 496 I HN 0.556 nan 8.210 nan 0.000 0.430 497 I N 6.919 127.569 120.570 0.134 0.000 2.468 497 I HA 0.410 4.580 4.170 -0.000 0.000 0.285 497 I C -1.342 174.779 176.117 0.007 0.000 1.039 497 I CA -0.566 60.776 61.300 0.069 0.000 1.074 497 I CB 1.598 39.675 38.000 0.129 0.000 1.228 497 I HN 0.540 nan 8.210 nan 0.000 0.436 498 D N 5.044 125.348 120.400 -0.160 0.000 2.846 498 D HA 0.413 5.053 4.640 -0.000 0.000 0.273 498 D C 0.871 176.681 176.300 -0.817 0.000 1.145 498 D CA -0.553 53.171 54.000 -0.460 0.000 1.091 498 D CB 0.812 41.520 40.800 -0.153 0.000 1.364 498 D HN 0.343 nan 8.370 nan 0.000 0.613 499 A N -0.655 121.696 122.820 -0.782 0.000 2.125 499 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 499 A C 1.087 178.643 177.584 -0.047 0.000 1.156 499 A CA 1.396 53.170 52.037 -0.437 0.000 0.671 499 A CB -0.610 18.305 19.000 -0.142 0.000 0.794 499 A HN 0.464 nan 8.150 nan 0.000 0.459 500 D N -0.893 119.444 120.400 -0.105 0.000 2.339 500 D HA 0.360 5.000 4.640 -0.000 0.000 0.217 500 D C 1.066 177.264 176.300 -0.170 0.000 1.050 500 D CA 1.256 55.215 54.000 -0.068 0.000 0.856 500 D CB 0.357 41.122 40.800 -0.059 0.000 0.922 500 D HN 0.582 nan 8.370 nan 0.000 0.518 501 G N 0.458 109.080 108.800 -0.297 0.000 2.498 501 G HA2 0.145 4.105 3.960 -0.000 0.000 0.651 501 G HA3 0.145 4.105 3.960 -0.000 0.000 0.651 501 G C -0.762 173.964 174.900 -0.290 0.000 1.284 501 G CA -0.507 44.248 45.100 -0.575 0.000 0.950 501 G HN 0.321 nan 8.290 nan 0.000 0.511 502 A N -0.999 121.668 122.820 -0.256 0.000 2.328 502 A HA 0.819 5.139 4.320 -0.000 0.000 0.284 502 A C 0.273 177.821 177.584 -0.061 0.000 1.160 502 A CA 0.292 52.274 52.037 -0.091 0.000 0.818 502 A CB 1.336 20.314 19.000 -0.037 0.000 1.087 502 A HN 2.308 nan 8.150 nan 0.000 0.504 503 V N 3.225 123.126 119.914 -0.022 0.000 2.760 503 V HA 0.344 4.464 4.120 -0.000 0.000 0.309 503 V C -1.134 174.964 176.094 0.006 0.000 1.077 503 V CA -0.929 61.363 62.300 -0.013 0.000 0.910 503 V CB 2.027 33.836 31.823 -0.023 0.000 1.008 503 V HN 0.930 nan 8.190 nan 0.000 0.424 504 D N 4.269 124.674 120.400 0.008 0.000 2.417 504 D HA 0.194 4.833 4.640 -0.000 0.000 0.250 504 D C -0.019 176.283 176.300 0.003 0.000 1.166 504 D CA 0.345 54.351 54.000 0.010 0.000 0.881 504 D CB 1.811 42.619 40.800 0.013 0.000 1.164 504 D HN 0.393 nan 8.370 nan 0.000 0.467 505 V N 5.878 125.794 119.914 0.003 0.000 2.572 505 V HA 0.103 4.223 4.120 -0.000 0.000 0.291 505 V C -1.582 174.506 176.094 -0.010 0.000 1.039 505 V CA -1.149 61.147 62.300 -0.006 0.000 1.055 505 V CB 0.766 32.586 31.823 -0.005 0.000 0.969 505 V HN 0.445 nan 8.190 nan 0.000 0.482 506 P HA 0.086 nan 4.420 nan 0.000 0.271 506 P C 0.721 178.001 177.300 -0.033 0.000 1.216 506 P CA -0.101 62.987 63.100 -0.020 0.000 0.771 506 P CB 0.995 32.679 31.700 -0.026 0.000 0.864 507 E N 2.425 122.616 120.200 -0.016 0.000 2.114 507 E HA -0.265 4.085 4.350 -0.000 0.000 0.199 507 E C 1.723 178.251 176.600 -0.119 0.000 1.008 507 E CA 2.244 58.635 56.400 -0.015 0.000 0.810 507 E CB -0.136 29.594 29.700 0.051 0.000 0.739 507 E HN 0.558 nan 8.360 nan 0.000 0.456 508 S N -0.034 115.603 115.700 -0.105 0.000 2.399 508 S HA -0.207 4.263 4.470 -0.000 0.000 0.231 508 S C 2.005 176.496 174.600 -0.181 0.000 1.022 508 S CA 1.253 59.364 58.200 -0.149 0.000 0.983 508 S CB -0.272 62.876 63.200 -0.086 0.000 0.803 508 S HN 0.213 nan 8.310 nan 0.000 0.480 509 R N 0.679 121.098 120.500 -0.135 0.000 2.119 509 R HA 0.309 4.649 4.340 -0.000 0.000 0.222 509 R C 2.074 178.282 176.300 -0.153 0.000 1.088 509 R CA 1.015 57.041 56.100 -0.123 0.000 0.984 509 R CB -0.337 29.914 30.300 -0.082 0.000 0.884 509 R HN 0.516 nan 8.270 nan 0.000 0.447 510 I N -0.016 120.450 120.570 -0.174 0.000 2.406 510 I HA -0.115 4.055 4.170 -0.000 0.000 0.249 510 I C 2.261 178.161 176.117 -0.361 0.000 1.122 510 I CA 0.954 62.154 61.300 -0.167 0.000 1.431 510 I CB -0.186 37.777 38.000 -0.062 0.000 1.087 510 I HN 0.219 nan 8.210 nan 0.000 0.424 511 A N 0.566 122.957 122.820 -0.715 0.000 1.933 511 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 511 A C 2.336 179.610 177.584 -0.517 0.000 1.175 511 A CA 1.924 53.225 52.037 -1.226 0.000 0.628 511 A CB -0.622 17.628 19.000 -1.251 0.000 0.814 511 A HN 0.559 nan 8.150 nan 0.000 0.444 512 E N 0.095 120.103 120.200 -0.320 0.000 2.072 512 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 512 E C 1.884 178.399 176.600 -0.140 0.000 0.985 512 E CA 1.223 57.514 56.400 -0.183 0.000 0.801 512 E CB -0.269 29.345 29.700 -0.143 0.000 0.750 512 E HN 0.612 nan 8.360 nan 0.000 0.452 513 L N 0.554 121.693 121.223 -0.139 0.000 2.109 513 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 513 L C 2.776 179.597 176.870 -0.081 0.000 1.086 513 L CA 0.909 55.692 54.840 -0.096 0.000 0.760 513 L CB -0.390 41.624 42.059 -0.075 0.000 0.910 513 L HN 0.213 nan 8.230 nan 0.000 0.437 514 A N 0.219 123.003 122.820 -0.060 0.000 1.898 514 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 514 A C 2.375 179.955 177.584 -0.007 0.000 1.181 514 A CA 1.275 53.328 52.037 0.027 0.000 0.620 514 A CB -0.403 18.746 19.000 0.248 0.000 0.819 514 A HN 0.292 nan 8.150 nan 0.000 0.442 515 R N -0.534 119.959 120.500 -0.012 0.000 2.115 515 R HA -0.033 4.307 4.340 -0.000 0.000 0.230 515 R C 2.365 178.632 176.300 -0.056 0.000 1.111 515 R CA 1.064 57.158 56.100 -0.010 0.000 0.976 515 R CB -0.379 29.915 30.300 -0.011 0.000 0.870 515 R HN 0.510 nan 8.270 nan 0.000 0.445 516 A N 0.878 123.652 122.820 -0.077 0.000 1.968 516 A HA -0.085 4.234 4.320 -0.000 0.000 0.217 516 A C 2.054 179.569 177.584 -0.116 0.000 1.169 516 A CA 1.011 52.998 52.037 -0.083 0.000 0.638 516 A CB -0.261 18.693 19.000 -0.078 0.000 0.812 516 A HN 0.156 nan 8.150 nan 0.000 0.446 517 I N -0.469 119.998 120.570 -0.172 0.000 2.286 517 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 517 I C 2.222 178.135 176.117 -0.339 0.000 1.104 517 I CA 0.967 62.096 61.300 -0.284 0.000 1.397 517 I CB -0.193 37.558 38.000 -0.415 0.000 1.072 517 I HN 0.274 nan 8.210 nan 0.000 0.417 518 I N 0.552 120.946 120.570 -0.294 0.000 2.226 518 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 518 I C 2.568 178.632 176.117 -0.088 0.000 1.100 518 I CA 1.445 62.639 61.300 -0.177 0.000 1.374 518 I CB -0.256 37.714 38.000 -0.050 0.000 1.057 518 I HN 0.234 nan 8.210 nan 0.000 0.413 519 E N 0.621 120.778 120.200 -0.072 0.000 2.106 519 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 519 E C 2.198 178.769 176.600 -0.049 0.000 0.984 519 E CA 1.498 57.871 56.400 -0.045 0.000 0.806 519 E CB -0.129 29.548 29.700 -0.039 0.000 0.750 519 E HN 0.255 nan 8.360 nan 0.000 0.458 520 S N -0.654 115.003 115.700 -0.072 0.000 2.447 520 S HA -0.056 4.414 4.470 -0.000 0.000 0.233 520 S C 1.646 176.216 174.600 -0.050 0.000 1.006 520 S CA 0.885 59.047 58.200 -0.063 0.000 0.957 520 S CB -0.117 63.036 63.200 -0.080 0.000 0.773 520 S HN 0.263 nan 8.310 nan 0.000 0.507 521 R N 0.535 121.001 120.500 -0.057 0.000 2.397 521 R HA 0.334 4.674 4.340 -0.000 0.000 0.241 521 R C 0.337 176.637 176.300 0.001 0.000 0.914 521 R CA -0.136 55.951 56.100 -0.022 0.000 1.071 521 R CB 0.542 30.836 30.300 -0.010 0.000 1.116 521 R HN 0.230 nan 8.270 nan 0.000 0.524 522 S N 0.000 115.696 115.700 -0.006 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.202 58.200 0.004 0.000 1.107 522 S CB 0.000 63.202 63.200 0.003 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517