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 3h6f_1_P DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AXXXXXXLAL 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 0.000 174.730 174.700 0.050 0.000 1.109 302 T CA 0.000 62.128 62.100 0.047 0.000 1.349 302 T CB 0.000 68.906 68.868 0.062 0.000 0.612 303 I N 3.062 123.664 120.570 0.053 0.000 2.465 303 I HA 0.709 4.879 4.170 0.000 0.000 0.291 303 I C 0.221 176.382 176.117 0.073 0.000 1.014 303 I CA -1.077 60.260 61.300 0.061 0.000 1.093 303 I CB 1.563 39.599 38.000 0.060 0.000 1.267 303 I HN 0.634 nan 8.210 nan 0.000 0.431 304 V N 2.129 122.094 119.914 0.084 0.000 2.960 304 V HA 1.070 5.190 4.120 0.000 0.000 0.315 304 V C -0.404 175.757 176.094 0.112 0.000 1.087 304 V CA -0.717 61.641 62.300 0.098 0.000 0.982 304 V CB 1.928 33.808 31.823 0.095 0.000 1.039 304 V HN 0.972 nan 8.190 nan 0.000 0.437 305 A N 3.504 126.403 122.820 0.131 0.000 2.517 305 A HA 0.919 5.239 4.320 0.000 0.000 0.297 305 A C -1.195 176.492 177.584 0.172 0.000 1.050 305 A CA -0.473 51.650 52.037 0.144 0.000 0.694 305 A CB 1.613 20.692 19.000 0.131 0.000 1.277 305 A HN 2.252 nan 8.150 nan 0.000 0.400 306 L N -1.190 120.155 121.223 0.203 0.000 2.466 306 L HA 0.785 5.125 4.340 0.000 0.000 0.258 306 L C -0.737 176.302 176.870 0.281 0.000 0.973 306 L CA -0.773 54.221 54.840 0.257 0.000 0.826 306 L CB 1.651 43.913 42.059 0.338 0.000 1.372 306 L HN 0.487 nan 8.230 nan 0.000 0.409 307 K N 1.631 122.200 120.400 0.282 0.000 2.172 307 K HA 0.594 4.914 4.320 0.000 0.000 0.276 307 K C -1.394 175.399 176.600 0.321 0.000 1.013 307 K CA -0.486 55.923 56.287 0.203 0.000 0.913 307 K CB 1.204 33.779 32.500 0.124 0.000 1.055 307 K HN 0.721 nan 8.250 nan 0.000 0.461 308 Y N -0.137 120.261 120.300 0.163 0.000 2.602 308 Y HA 0.540 5.090 4.550 0.000 0.000 0.342 308 Y C -2.884 173.064 175.900 0.080 0.000 1.029 308 Y CA -3.766 54.394 58.100 0.100 0.000 1.080 308 Y CB 0.382 38.887 38.460 0.074 0.000 1.284 308 Y HN 0.390 nan 8.280 nan 0.000 0.485 309 P HA 0.236 nan 4.420 nan 0.000 0.263 309 P C 0.583 177.954 177.300 0.118 0.000 1.247 309 P CA 1.896 65.067 63.100 0.117 0.000 0.876 309 P CB 0.368 32.141 31.700 0.123 0.000 0.928 310 G N 2.149 110.930 108.800 -0.032 0.000 2.231 310 G HA2 0.058 4.018 3.960 0.000 0.000 0.206 310 G HA3 0.058 4.018 3.960 0.000 0.000 0.206 310 G C 0.303 175.115 174.900 -0.146 0.000 0.996 310 G CA -0.263 44.845 45.100 0.014 0.000 0.645 310 G HN 0.898 nan 8.290 nan 0.000 0.498 311 G N -1.960 106.415 108.800 -0.707 0.000 2.435 311 G HA2 0.651 4.611 3.960 0.000 0.000 0.296 311 G HA3 0.651 4.611 3.960 0.000 0.000 0.296 311 G C -1.616 172.838 174.900 -0.742 0.000 1.240 311 G CA 0.490 45.207 45.100 -0.639 0.000 0.872 311 G HN 1.528 nan 8.290 nan 0.000 0.480 312 V N -1.079 118.668 119.914 -0.278 0.000 3.049 312 V HA 0.825 4.945 4.120 0.000 0.000 0.309 312 V C -1.287 174.979 176.094 0.286 0.000 1.148 312 V CA -0.569 61.756 62.300 0.041 0.000 0.990 312 V CB 1.955 33.819 31.823 0.069 0.000 1.039 312 V HN 1.523 nan 8.190 nan 0.000 0.430 313 V N 7.041 127.139 119.914 0.306 0.000 2.709 313 V HA 0.747 4.867 4.120 0.000 0.000 0.308 313 V C -0.820 175.384 176.094 0.184 0.000 1.062 313 V CA -0.481 61.971 62.300 0.253 0.000 0.901 313 V CB 1.833 33.803 31.823 0.244 0.000 1.003 313 V HN 1.015 nan 8.190 nan 0.000 0.425 314 M N 6.347 126.035 119.600 0.146 0.000 2.326 314 M HA 0.895 5.375 4.480 0.000 0.000 0.306 314 M C -1.003 175.354 176.300 0.095 0.000 1.054 314 M CA -0.368 55.007 55.300 0.124 0.000 0.922 314 M CB 1.861 34.537 32.600 0.127 0.000 1.632 314 M HN 0.935 nan 8.290 nan 0.000 0.436 315 A N 2.923 125.795 122.820 0.087 0.000 2.515 315 A HA 0.955 5.276 4.320 0.000 0.000 0.298 315 A C -0.893 176.729 177.584 0.064 0.000 1.059 315 A CA -0.470 51.608 52.037 0.069 0.000 0.698 315 A CB 1.875 20.919 19.000 0.073 0.000 1.289 315 A HN 0.958 nan 8.150 nan 0.000 0.404 316 G N 0.667 109.496 108.800 0.048 0.000 2.619 316 G HA2 0.592 4.552 3.960 0.000 0.000 0.296 316 G HA3 0.592 4.552 3.960 0.000 0.000 0.296 316 G C -0.980 173.945 174.900 0.041 0.000 1.334 316 G CA -0.276 44.851 45.100 0.044 0.000 0.934 316 G HN 0.892 nan 8.290 nan 0.000 0.476 317 D N -0.572 119.852 120.400 0.039 0.000 2.414 317 D HA 0.214 4.854 4.640 0.000 0.000 0.251 317 D C 0.172 176.484 176.300 0.020 0.000 1.252 317 D CA -0.524 53.496 54.000 0.033 0.000 0.999 317 D CB 1.275 42.091 40.800 0.027 0.000 1.093 317 D HN 0.225 nan 8.370 nan 0.000 0.515 318 R N -0.639 119.866 120.500 0.009 0.000 2.508 318 R HA 0.168 4.508 4.340 0.000 0.000 0.300 318 R C 0.672 176.970 176.300 -0.002 0.000 0.970 318 R CA -0.413 55.687 56.100 0.001 0.000 1.102 318 R CB -0.062 30.231 30.300 -0.012 0.000 1.246 318 R HN 0.477 nan 8.270 nan 0.000 0.539 319 R N 1.460 121.959 120.500 -0.002 0.000 2.532 319 R HA 0.310 4.650 4.340 0.000 0.000 0.272 319 R C -0.549 175.754 176.300 0.005 0.000 1.032 319 R CA -0.027 56.071 56.100 -0.004 0.000 1.089 319 R CB 0.968 31.262 30.300 -0.010 0.000 1.098 319 R HN 0.072 nan 8.270 nan 0.000 0.526 320 S N 0.803 116.505 115.700 0.004 0.000 2.548 320 S HA 0.466 4.936 4.470 0.000 0.000 0.276 320 S C -0.956 173.646 174.600 0.004 0.000 1.129 320 S CA -0.729 57.476 58.200 0.008 0.000 0.931 320 S CB 1.886 65.094 63.200 0.014 0.000 1.068 320 S HN 0.714 nan 8.310 nan 0.000 0.480 321 T N -0.038 114.519 114.554 0.004 0.000 2.908 321 T HA 0.677 5.027 4.350 0.000 0.000 0.290 321 T C -0.772 173.930 174.700 0.003 0.000 1.034 321 T CA -0.671 61.430 62.100 0.002 0.000 1.010 321 T CB 1.791 70.660 68.868 0.001 0.000 1.068 321 T HN 0.624 nan 8.240 nan 0.000 0.481 322 Q N 0.782 120.583 119.800 0.002 0.000 2.700 322 Q HA 0.535 4.875 4.340 0.000 0.000 0.249 322 Q C 0.744 176.744 176.000 0.001 0.000 1.033 322 Q CA 0.825 56.629 55.803 0.002 0.000 0.804 322 Q CB -0.001 28.738 28.738 0.002 0.000 1.164 322 Q HN 1.369 nan 8.270 nan 0.000 0.500 323 G N 2.472 111.273 108.800 0.002 0.000 2.552 323 G HA2 -0.359 3.601 3.960 0.000 0.000 0.267 323 G HA3 -0.359 3.601 3.960 0.000 0.000 0.267 323 G C 0.589 175.489 174.900 0.000 0.000 1.174 323 G CA 0.179 45.280 45.100 0.001 0.000 0.955 323 G HN 0.516 nan 8.290 nan 0.000 0.546 324 N N 0.874 119.573 118.700 -0.001 0.000 2.392 324 N HA 0.191 4.931 4.740 0.000 0.000 0.177 324 N C 1.064 176.571 175.510 -0.005 0.000 1.066 324 N CA 0.459 53.507 53.050 -0.003 0.000 0.895 324 N CB -0.030 38.455 38.487 -0.003 0.000 0.988 324 N HN 0.549 nan 8.380 nan 0.000 0.457 325 M N 1.028 120.626 119.600 -0.004 0.000 2.185 325 M HA 0.248 4.728 4.480 0.000 0.000 0.357 325 M C -0.002 176.295 176.300 -0.005 0.000 1.260 325 M CA -0.121 55.176 55.300 -0.005 0.000 1.124 325 M CB 1.367 33.965 32.600 -0.003 0.000 1.600 325 M HN -0.182 nan 8.290 nan 0.000 0.467 326 I N 2.698 123.264 120.570 -0.008 0.000 2.494 326 I HA -0.027 4.143 4.170 0.000 0.000 0.289 326 I C 1.108 177.222 176.117 -0.006 0.000 1.106 326 I CA 0.133 61.428 61.300 -0.008 0.000 1.369 326 I CB 0.683 38.675 38.000 -0.014 0.000 1.410 326 I HN 0.844 nan 8.210 nan 0.000 0.523 327 S N 3.494 119.193 115.700 -0.002 0.000 2.511 327 S HA 0.314 4.784 4.470 0.000 0.000 0.214 327 S C 0.645 175.246 174.600 0.002 0.000 0.997 327 S CA -0.046 58.154 58.200 0.000 0.000 0.908 327 S CB 0.592 63.794 63.200 0.003 0.000 0.803 327 S HN 0.701 nan 8.310 nan 0.000 0.504 328 G N 0.051 108.852 108.800 0.000 0.000 2.733 328 G HA2 0.620 4.580 3.960 0.000 0.000 0.297 328 G HA3 0.620 4.580 3.960 0.000 0.000 0.297 328 G C -0.342 174.555 174.900 -0.006 0.000 1.422 328 G CA -0.923 44.178 45.100 0.002 0.000 0.942 328 G HN 0.104 nan 8.290 nan 0.000 0.510 329 R N -0.196 120.299 120.500 -0.009 0.000 2.556 329 R HA 0.180 4.520 4.340 0.000 0.000 0.276 329 R C -0.141 176.146 176.300 -0.022 0.000 0.931 329 R CA -0.138 55.949 56.100 -0.022 0.000 1.061 329 R CB 1.332 31.613 30.300 -0.032 0.000 1.432 329 R HN 0.496 nan 8.270 nan 0.000 0.547 330 D N 1.224 121.620 120.400 -0.007 0.000 2.440 330 D HA 0.084 4.724 4.640 0.000 0.000 0.216 330 D C -0.102 176.207 176.300 0.014 0.000 1.150 330 D CA 0.125 54.125 54.000 0.000 0.000 0.832 330 D CB 1.257 42.061 40.800 0.007 0.000 0.992 330 D HN -0.126 nan 8.370 nan 0.000 0.502 331 V N 2.022 121.946 119.914 0.017 0.000 2.475 331 V HA -0.075 4.045 4.120 0.000 0.000 0.292 331 V C 0.874 176.983 176.094 0.025 0.000 1.003 331 V CA 0.398 62.718 62.300 0.034 0.000 1.120 331 V CB 0.030 31.873 31.823 0.034 0.000 0.937 331 V HN 0.036 nan 8.190 nan 0.000 0.476 332 R N 4.681 125.202 120.500 0.035 0.000 2.221 332 R HA 0.331 4.671 4.340 0.000 0.000 0.327 332 R C 0.669 176.969 176.300 -0.001 0.000 1.033 332 R CA -0.392 55.675 56.100 -0.054 0.000 0.887 332 R CB 0.594 30.812 30.300 -0.136 0.000 1.057 332 R HN 0.688 nan 8.270 nan 0.000 0.455 333 K N 2.215 122.591 120.400 -0.040 0.000 2.380 333 K HA 0.168 4.488 4.320 0.000 0.000 0.198 333 K C -0.400 176.234 176.600 0.057 0.000 1.070 333 K CA 0.068 56.394 56.287 0.065 0.000 1.040 333 K CB 1.342 33.874 32.500 0.054 0.000 0.903 333 K HN 0.254 nan 8.250 nan 0.000 0.549 334 V N 2.026 121.868 119.914 -0.121 0.000 2.417 334 V HA 0.346 4.466 4.120 0.000 0.000 0.291 334 V C -1.134 174.791 176.094 -0.282 0.000 1.024 334 V CA -0.739 61.521 62.300 -0.067 0.000 0.861 334 V CB 0.612 32.417 31.823 -0.031 0.000 0.985 334 V HN 0.051 nan 8.190 nan 0.000 0.436 335 Y N 3.405 123.766 120.300 0.101 0.000 2.477 335 Y HA 0.579 5.129 4.550 0.000 0.000 0.347 335 Y C 0.174 176.141 175.900 0.112 0.000 0.981 335 Y CA -0.852 57.307 58.100 0.098 0.000 1.033 335 Y CB 1.926 40.447 38.460 0.102 0.000 1.245 335 Y HN 0.459 nan 8.280 nan 0.000 0.455 336 I N 2.392 123.109 120.570 0.245 0.000 2.471 336 I HA 0.042 4.212 4.170 0.000 0.000 0.286 336 I C 0.922 177.151 176.117 0.187 0.000 1.079 336 I CA 0.380 61.787 61.300 0.178 0.000 1.398 336 I CB 1.090 39.156 38.000 0.109 0.000 1.403 336 I HN 0.866 nan 8.210 nan 0.000 0.530 337 T N 0.162 114.826 114.554 0.184 0.000 3.015 337 T HA 0.131 4.481 4.350 0.000 0.000 0.250 337 T C 0.152 174.880 174.700 0.047 0.000 1.057 337 T CA -0.033 62.153 62.100 0.144 0.000 1.066 337 T CB 0.067 69.088 68.868 0.255 0.000 0.959 337 T HN 0.739 nan 8.240 nan 0.000 0.488 338 D N -0.362 120.075 120.400 0.062 0.000 2.851 338 D HA 0.137 4.777 4.640 0.000 0.000 0.339 338 D C -0.400 175.909 176.300 0.015 0.000 1.347 338 D CA -0.548 53.471 54.000 0.031 0.000 0.888 338 D CB 0.237 41.050 40.800 0.022 0.000 1.431 338 D HN -0.201 nan 8.370 nan 0.000 0.509 339 D N -1.078 119.305 120.400 -0.028 0.000 2.221 339 D HA -0.125 4.515 4.640 0.000 0.000 0.204 339 D C 0.394 176.407 176.300 -0.477 0.000 0.982 339 D CA 1.469 55.325 54.000 -0.240 0.000 0.857 339 D CB 0.155 40.789 40.800 -0.277 0.000 0.934 339 D HN 0.353 nan 8.370 nan 0.000 0.475 340 Y N -0.504 119.862 120.300 0.110 0.000 2.641 340 Y HA 0.152 4.702 4.550 0.000 0.000 0.248 340 Y C 0.500 176.527 175.900 0.212 0.000 1.170 340 Y CA -0.339 57.855 58.100 0.157 0.000 1.201 340 Y CB 0.769 39.341 38.460 0.186 0.000 1.232 340 Y HN -0.191 nan 8.280 nan 0.000 0.537 341 T N -1.747 112.974 114.554 0.278 0.000 2.896 341 T HA 0.917 5.267 4.350 0.000 0.000 0.297 341 T C -0.804 174.046 174.700 0.250 0.000 1.108 341 T CA -0.880 61.406 62.100 0.310 0.000 1.004 341 T CB 2.273 71.364 68.868 0.371 0.000 1.159 341 T HN 0.062 nan 8.240 nan 0.000 0.499 342 A N 1.564 124.546 122.820 0.269 0.000 2.486 342 A HA 0.876 5.196 4.320 0.000 0.000 0.300 342 A C -0.041 177.698 177.584 0.258 0.000 1.048 342 A CA -0.788 51.395 52.037 0.242 0.000 0.696 342 A CB 1.529 20.641 19.000 0.187 0.000 1.278 342 A HN 1.471 nan 8.150 nan 0.000 0.405 343 T N -0.762 113.955 114.554 0.271 0.000 2.885 343 T HA 0.820 5.170 4.350 0.000 0.000 0.285 343 T C 0.015 174.842 174.700 0.212 0.000 1.019 343 T CA -0.213 62.032 62.100 0.242 0.000 1.010 343 T CB 1.889 70.923 68.868 0.277 0.000 1.022 343 T HN 1.714 nan 8.240 nan 0.000 0.466 344 G N 1.861 110.749 108.800 0.147 0.000 2.707 344 G HA2 0.642 4.602 3.960 0.000 0.000 0.299 344 G HA3 0.642 4.602 3.960 0.000 0.000 0.299 344 G C -1.161 173.767 174.900 0.047 0.000 1.442 344 G CA -0.825 44.341 45.100 0.111 0.000 1.009 344 G HN 0.854 nan 8.290 nan 0.000 0.515 345 I N 1.765 122.355 120.570 0.034 0.000 2.465 345 I HA 0.413 4.583 4.170 0.000 0.000 0.291 345 I C 0.408 176.523 176.117 -0.004 0.000 1.014 345 I CA -1.038 60.236 61.300 -0.043 0.000 1.093 345 I CB 2.351 40.285 38.000 -0.110 0.000 1.267 345 I HN 0.585 nan 8.210 nan 0.000 0.431 346 A N 5.321 128.132 122.820 -0.016 0.000 3.078 346 A HA 0.674 4.994 4.320 0.000 0.000 0.279 346 A C 0.449 178.029 177.584 -0.007 0.000 1.594 346 A CA -0.059 51.979 52.037 0.002 0.000 1.301 346 A CB -0.582 18.423 19.000 0.007 0.000 1.162 346 A HN 0.956 nan 8.150 nan 0.000 0.585 347 G N -0.372 108.428 108.800 0.000 0.000 3.085 347 G HA2 0.590 4.550 3.960 0.000 0.000 0.264 347 G HA3 0.590 4.550 3.960 0.000 0.000 0.264 347 G C 0.122 175.033 174.900 0.019 0.000 1.206 347 G CA 0.278 45.378 45.100 -0.000 0.000 0.809 347 G HN 0.704 nan 8.290 nan 0.000 0.592 348 T N -1.764 112.803 114.554 0.021 0.000 2.766 348 T HA 0.467 4.817 4.350 0.000 0.000 0.295 348 T C 1.804 176.537 174.700 0.054 0.000 1.024 348 T CA 0.830 62.949 62.100 0.032 0.000 1.018 348 T CB 1.236 70.119 68.868 0.025 0.000 1.002 348 T HN 1.274 nan 8.240 nan 0.000 0.532 349 A N 1.167 124.025 122.820 0.063 0.000 1.940 349 A HA 0.134 4.454 4.320 0.000 0.000 0.219 349 A C 2.655 180.292 177.584 0.089 0.000 1.176 349 A CA 1.950 54.044 52.037 0.096 0.000 0.631 349 A CB -1.563 17.488 19.000 0.084 0.000 0.814 349 A HN 1.239 nan 8.150 nan 0.000 0.446 350 A N -0.684 122.169 122.820 0.055 0.000 1.873 350 A HA 0.021 4.341 4.320 0.000 0.000 0.215 350 A C 2.226 179.834 177.584 0.040 0.000 1.186 350 A CA 1.724 53.783 52.037 0.036 0.000 0.616 350 A CB -0.952 18.064 19.000 0.026 0.000 0.823 350 A HN 0.395 nan 8.150 nan 0.000 0.442 351 V N -0.084 119.857 119.914 0.045 0.000 2.407 351 V HA -0.238 3.882 4.120 0.000 0.000 0.248 351 V C 3.032 179.176 176.094 0.082 0.000 1.055 351 V CA 1.916 64.248 62.300 0.053 0.000 1.049 351 V CB -1.169 30.665 31.823 0.018 0.000 0.662 351 V HN 0.619 nan 8.190 nan 0.000 0.455 352 A N -0.661 122.213 122.820 0.090 0.000 1.873 352 A HA -0.163 4.157 4.320 0.000 0.000 0.215 352 A C 2.446 180.099 177.584 0.114 0.000 1.186 352 A CA 2.069 54.197 52.037 0.152 0.000 0.616 352 A CB -0.710 18.424 19.000 0.223 0.000 0.823 352 A HN 0.319 nan 8.150 nan 0.000 0.442 353 V N -0.116 119.783 119.914 -0.026 0.000 2.453 353 V HA -0.123 3.997 4.120 0.000 0.000 0.247 353 V C 2.371 178.343 176.094 -0.203 0.000 1.048 353 V CA 2.227 64.295 62.300 -0.386 0.000 1.049 353 V CB -0.506 31.096 31.823 -0.368 0.000 0.672 353 V HN 0.533 nan 8.190 nan 0.000 0.457 354 E N -0.478 119.689 120.200 -0.054 0.000 2.106 354 E HA -0.199 4.151 4.350 0.000 0.000 0.192 354 E C 1.922 178.527 176.600 0.007 0.000 0.984 354 E CA 1.466 57.852 56.400 -0.024 0.000 0.806 354 E CB -0.368 29.336 29.700 0.007 0.000 0.750 354 E HN 0.699 nan 8.360 nan 0.000 0.458 355 F N 1.341 121.252 119.950 -0.065 0.000 2.128 355 F HA -0.099 4.427 4.527 -0.000 0.000 0.295 355 F C 2.308 178.102 175.800 -0.009 0.000 1.100 355 F CA 1.401 59.374 58.000 -0.045 0.000 1.260 355 F CB -0.269 38.699 39.000 -0.053 0.000 1.009 355 F HN -0.012 nan 8.300 nan 0.000 0.476 356 A N 0.284 123.207 122.820 0.173 0.000 1.940 356 A HA -0.228 4.092 4.320 0.000 0.000 0.219 356 A C 2.328 179.921 177.584 0.015 0.000 1.176 356 A CA 1.839 53.956 52.037 0.134 0.000 0.631 356 A CB -0.850 18.206 19.000 0.092 0.000 0.814 356 A HN 0.461 nan 8.150 nan 0.000 0.446 357 R N -0.977 119.473 120.500 -0.083 0.000 2.066 357 R HA -0.098 4.242 4.340 0.000 0.000 0.232 357 R C 2.041 178.289 176.300 -0.086 0.000 1.131 357 R CA 1.609 57.654 56.100 -0.092 0.000 0.955 357 R CB -0.391 29.840 30.300 -0.115 0.000 0.851 357 R HN 0.418 nan 8.270 nan 0.000 0.432 358 L N 0.155 121.305 121.223 -0.122 0.000 2.083 358 L HA -0.166 4.174 4.340 0.000 0.000 0.209 358 L C 1.959 178.755 176.870 -0.124 0.000 1.083 358 L CA 1.684 56.434 54.840 -0.150 0.000 0.752 358 L CB -0.736 41.195 42.059 -0.214 0.000 0.899 358 L HN 0.240 nan 8.230 nan 0.000 0.433 359 Y N -0.069 120.055 120.300 -0.293 0.000 2.263 359 Y HA -0.031 4.519 4.550 0.000 0.000 0.292 359 Y C 2.351 178.187 175.900 -0.106 0.000 1.130 359 Y CA 1.152 59.112 58.100 -0.233 0.000 1.179 359 Y CB -0.557 37.754 38.460 -0.248 0.000 0.998 359 Y HN 0.216 nan 8.280 nan 0.000 0.532 360 A N -0.819 121.933 122.820 -0.113 0.000 1.930 360 A HA -0.112 4.208 4.320 0.000 0.000 0.217 360 A C 2.352 179.862 177.584 -0.124 0.000 1.175 360 A CA 1.824 53.777 52.037 -0.140 0.000 0.627 360 A CB -1.225 17.753 19.000 -0.038 0.000 0.815 360 A HN 0.300 nan 8.150 nan 0.000 0.443 361 V N -0.169 119.687 119.914 -0.098 0.000 2.358 361 V HA -0.255 3.865 4.120 0.000 0.000 0.246 361 V C 2.527 178.582 176.094 -0.064 0.000 1.047 361 V CA 2.382 64.639 62.300 -0.071 0.000 1.035 361 V CB -0.621 31.152 31.823 -0.084 0.000 0.658 361 V HN 0.783 nan 8.190 nan 0.000 0.452 362 E N 0.134 120.267 120.200 -0.112 0.000 2.077 362 E HA -0.205 4.145 4.350 0.000 0.000 0.193 362 E C 2.161 178.733 176.600 -0.047 0.000 0.989 362 E CA 1.455 57.807 56.400 -0.078 0.000 0.800 362 E CB -0.190 29.454 29.700 -0.093 0.000 0.746 362 E HN 0.552 nan 8.360 nan 0.000 0.452 363 L N 0.299 121.403 121.223 -0.199 0.000 2.056 363 L HA -0.139 4.201 4.340 0.000 0.000 0.207 363 L C 2.646 179.518 176.870 0.003 0.000 1.078 363 L CA 1.508 56.250 54.840 -0.164 0.000 0.749 363 L CB -0.399 41.469 42.059 -0.319 0.000 0.901 363 L HN 0.266 nan 8.230 nan 0.000 0.433 364 E N -0.951 119.251 120.200 0.004 0.000 2.216 364 E HA -0.222 4.128 4.350 0.000 0.000 0.192 364 E C 2.162 178.818 176.600 0.092 0.000 0.988 364 E CA 0.356 56.782 56.400 0.044 0.000 0.834 364 E CB 0.085 29.797 29.700 0.019 0.000 0.772 364 E HN 0.463 nan 8.360 nan 0.000 0.479 365 H N -0.765 118.308 119.070 0.005 0.000 2.357 365 H HA -0.186 4.370 4.556 0.000 0.000 0.301 365 H C 1.857 177.205 175.328 0.032 0.000 1.082 365 H CA 1.732 57.785 56.048 0.009 0.000 1.342 365 H CB -0.040 29.724 29.762 0.004 0.000 1.389 365 H HN 0.296 nan 8.280 nan 0.000 0.511 366 Y N 1.575 121.875 120.300 -0.000 0.000 2.163 366 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 366 Y C 2.775 178.634 175.900 -0.069 0.000 1.136 366 Y CA 1.958 60.024 58.100 -0.058 0.000 1.147 366 Y CB -0.227 38.221 38.460 -0.020 0.000 0.987 366 Y HN 0.263 nan 8.280 nan 0.000 0.509 367 E N 0.177 120.448 120.200 0.118 0.000 2.118 367 E HA -0.242 4.108 4.350 0.000 0.000 0.195 367 E C 1.991 178.548 176.600 -0.071 0.000 0.992 367 E CA 1.506 57.933 56.400 0.045 0.000 0.804 367 E CB -0.027 29.727 29.700 0.089 0.000 0.741 367 E HN 0.499 nan 8.360 nan 0.000 0.458 368 K N -0.027 120.321 120.400 -0.086 0.000 2.103 368 K HA -0.055 4.265 4.320 0.000 0.000 0.204 368 K C 2.254 178.752 176.600 -0.171 0.000 1.052 368 K CA 0.717 56.941 56.287 -0.105 0.000 0.945 368 K CB 0.036 32.488 32.500 -0.080 0.000 0.722 368 K HN 0.196 nan 8.250 nan 0.000 0.443 369 L N 0.858 121.919 121.223 -0.271 0.000 2.072 369 L HA -0.126 4.214 4.340 0.000 0.000 0.205 369 L C 1.795 178.480 176.870 -0.308 0.000 1.079 369 L CA 1.045 55.700 54.840 -0.309 0.000 0.752 369 L CB -0.035 41.778 42.059 -0.410 0.000 0.906 369 L HN 0.136 nan 8.230 nan 0.000 0.436 370 E N -0.816 119.130 120.200 -0.424 0.000 2.476 370 E HA 0.122 4.472 4.350 0.000 0.000 0.199 370 E C 1.554 178.025 176.600 -0.216 0.000 1.021 370 E CA 0.780 56.945 56.400 -0.392 0.000 0.907 370 E CB 0.847 30.119 29.700 -0.713 0.000 0.974 370 E HN 0.437 nan 8.360 nan 0.000 0.489 371 G N 1.206 109.911 108.800 -0.159 0.000 2.284 371 G HA2 -0.310 3.650 3.960 0.000 0.000 0.247 371 G HA3 -0.310 3.650 3.960 0.000 0.000 0.247 371 G C 0.535 175.425 174.900 -0.017 0.000 1.012 371 G CA 0.581 45.638 45.100 -0.071 0.000 0.618 371 G HN 0.330 nan 8.290 nan 0.000 0.521 372 V N -2.224 117.692 119.914 0.003 0.000 2.914 372 V HA 0.921 5.041 4.120 0.000 0.000 0.314 372 V C -2.362 173.847 176.094 0.192 0.000 1.084 372 V CA -2.158 60.197 62.300 0.091 0.000 0.963 372 V CB 2.281 34.162 31.823 0.097 0.000 1.025 372 V HN 0.184 nan 8.190 nan 0.000 0.432 373 P HA 0.384 nan 4.420 nan 0.000 0.276 373 P C -0.298 177.128 177.300 0.210 0.000 1.252 373 P CA -0.505 62.735 63.100 0.232 0.000 0.802 373 P CB 1.111 32.917 31.700 0.177 0.000 1.035 374 L N 0.853 122.092 121.223 0.027 0.000 2.483 374 L HA 0.093 4.433 4.340 0.000 0.000 0.275 374 L C 1.656 178.500 176.870 -0.044 0.000 1.220 374 L CA 0.132 54.842 54.840 -0.218 0.000 0.833 374 L CB -0.091 41.696 42.059 -0.454 0.000 1.102 374 L HN 0.522 nan 8.230 nan 0.000 0.490 375 T N -1.477 113.047 114.554 -0.050 0.000 2.766 375 T HA 0.006 4.356 4.350 0.000 0.000 0.295 375 T C 0.927 175.636 174.700 0.015 0.000 1.024 375 T CA -0.256 61.869 62.100 0.041 0.000 1.018 375 T CB 0.397 69.268 68.868 0.006 0.000 1.002 375 T HN 0.418 nan 8.240 nan 0.000 0.532 376 F N 1.450 121.397 119.950 -0.005 0.000 2.161 376 F HA 0.010 4.538 4.527 0.000 0.000 0.300 376 F C 2.636 178.392 175.800 -0.074 0.000 1.089 376 F CA 1.684 59.669 58.000 -0.025 0.000 1.282 376 F CB -1.013 37.971 39.000 -0.028 0.000 1.010 376 F HN 0.765 nan 8.300 nan 0.000 0.485 377 A N -0.133 122.623 122.820 -0.108 0.000 1.933 377 A HA -0.059 4.261 4.320 0.000 0.000 0.218 377 A C 2.490 179.894 177.584 -0.300 0.000 1.175 377 A CA 1.626 53.536 52.037 -0.211 0.000 0.628 377 A CB -1.708 17.235 19.000 -0.095 0.000 0.814 377 A HN 0.472 nan 8.150 nan 0.000 0.444 378 G N -0.487 108.166 108.800 -0.244 0.000 2.421 378 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 378 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 378 G C 1.649 176.378 174.900 -0.284 0.000 1.143 378 G CA 0.942 45.887 45.100 -0.258 0.000 0.784 378 G HN 0.573 nan 8.290 nan 0.000 0.541 379 K N -0.101 120.103 120.400 -0.326 0.000 2.057 379 K HA 0.081 4.401 4.320 0.000 0.000 0.206 379 K C 2.362 178.845 176.600 -0.195 0.000 1.050 379 K CA 0.802 56.940 56.287 -0.250 0.000 0.935 379 K CB -0.179 32.130 32.500 -0.317 0.000 0.715 379 K HN 0.324 nan 8.250 nan 0.000 0.439 380 I N 1.267 121.575 120.570 -0.437 0.000 2.252 380 I HA -0.250 3.920 4.170 0.000 0.000 0.245 380 I C 2.211 178.119 176.117 -0.347 0.000 1.102 380 I CA 0.858 61.908 61.300 -0.416 0.000 1.385 380 I CB -0.335 37.257 38.000 -0.681 0.000 1.064 380 I HN 0.172 nan 8.210 nan 0.000 0.414 381 N N 1.177 119.659 118.700 -0.364 0.000 2.120 381 N HA -0.178 4.562 4.740 0.000 0.000 0.188 381 N C 1.983 177.428 175.510 -0.108 0.000 1.024 381 N CA 1.448 54.346 53.050 -0.253 0.000 0.852 381 N CB -0.005 38.356 38.487 -0.211 0.000 1.003 381 N HN 0.077 nan 8.380 nan 0.000 0.424 382 R N -0.082 120.374 120.500 -0.074 0.000 2.092 382 R HA -0.064 4.276 4.340 0.000 0.000 0.231 382 R C 1.944 178.276 176.300 0.053 0.000 1.119 382 R CA 0.506 56.609 56.100 0.006 0.000 0.970 382 R CB -0.961 29.352 30.300 0.022 0.000 0.864 382 R HN 0.314 nan 8.270 nan 0.000 0.440 383 L N 0.794 122.045 121.223 0.047 0.000 2.056 383 L HA -0.028 4.312 4.340 0.000 0.000 0.207 383 L C 2.242 179.079 176.870 -0.055 0.000 1.078 383 L CA 1.882 56.647 54.840 -0.126 0.000 0.749 383 L CB -0.725 41.184 42.059 -0.249 0.000 0.901 383 L HN 0.111 nan 8.230 nan 0.000 0.433 384 A N -0.443 122.438 122.820 0.100 0.000 1.933 384 A HA -0.178 4.142 4.320 0.000 0.000 0.218 384 A C 2.265 179.920 177.584 0.118 0.000 1.175 384 A CA 2.038 54.224 52.037 0.248 0.000 0.628 384 A CB -0.855 18.316 19.000 0.285 0.000 0.814 384 A HN 0.503 nan 8.150 nan 0.000 0.444 385 I N -1.300 119.303 120.570 0.055 0.000 2.315 385 I HA -0.240 3.930 4.170 0.000 0.000 0.248 385 I C 2.697 178.821 176.117 0.012 0.000 1.117 385 I CA 1.378 62.700 61.300 0.037 0.000 1.404 385 I CB -0.185 37.827 38.000 0.019 0.000 1.071 385 I HN 0.382 nan 8.210 nan 0.000 0.419 386 M N -0.084 119.504 119.600 -0.020 0.000 2.156 386 M HA -0.155 4.325 4.480 0.000 0.000 0.264 386 M C 2.275 178.578 176.300 0.005 0.000 1.067 386 M CA 1.475 56.741 55.300 -0.056 0.000 1.131 386 M CB 0.109 32.608 32.600 -0.169 0.000 1.368 386 M HN 0.040 nan 8.290 nan 0.000 0.416 387 V N 0.173 120.082 119.914 -0.008 0.000 2.358 387 V HA -0.253 3.867 4.120 0.000 0.000 0.246 387 V C 2.177 178.270 176.094 -0.001 0.000 1.047 387 V CA 1.758 64.028 62.300 -0.049 0.000 1.035 387 V CB -0.729 30.852 31.823 -0.403 0.000 0.658 387 V HN 0.452 nan 8.190 nan 0.000 0.452 388 R N 0.092 120.612 120.500 0.034 0.000 2.148 388 R HA -0.054 4.286 4.340 0.000 0.000 0.227 388 R C 2.363 178.685 176.300 0.036 0.000 1.103 388 R CA 1.176 57.309 56.100 0.054 0.000 0.983 388 R CB -0.573 29.776 30.300 0.081 0.000 0.874 388 R HN 0.593 nan 8.270 nan 0.000 0.451 389 G N 0.728 109.545 108.800 0.027 0.000 2.421 389 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 389 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 389 G C 1.201 176.113 174.900 0.020 0.000 1.143 389 G CA 0.252 45.364 45.100 0.019 0.000 0.784 389 G HN 0.221 nan 8.290 nan 0.000 0.541 390 N N 0.012 118.731 118.700 0.032 0.000 2.376 390 N HA 0.032 4.772 4.740 0.000 0.000 0.177 390 N C 1.525 177.049 175.510 0.023 0.000 1.024 390 N CA 0.316 53.388 53.050 0.037 0.000 0.893 390 N CB 0.066 38.600 38.487 0.080 0.000 0.980 390 N HN 0.146 nan 8.380 nan 0.000 0.439 391 L N 0.189 121.423 121.223 0.018 0.000 2.591 391 L HA 0.261 4.601 4.340 0.000 0.000 0.228 391 L C 0.676 177.556 176.870 0.015 0.000 1.133 391 L CA 0.029 54.876 54.840 0.013 0.000 0.880 391 L CB -0.308 41.759 42.059 0.014 0.000 1.033 391 L HN -0.027 nan 8.230 nan 0.000 0.450 400 A N 3.005 125.785 122.820 -0.068 0.000 2.304 400 A HA 0.803 5.123 4.320 0.000 0.000 0.301 400 A C -1.137 176.356 177.584 -0.151 0.000 1.132 400 A CA -0.384 51.601 52.037 -0.086 0.000 0.819 400 A CB 0.486 19.439 19.000 -0.078 0.000 1.094 400 A HN 0.645 nan 8.150 nan 0.000 0.492 401 L N 3.777 124.929 121.223 -0.119 0.000 2.295 401 L HA 0.437 4.777 4.340 0.000 0.000 0.285 401 L C -1.881 174.900 176.870 -0.147 0.000 1.035 401 L CA -1.775 52.981 54.840 -0.140 0.000 0.806 401 L CB 1.609 43.669 42.059 0.001 0.000 1.214 401 L HN 0.547 nan 8.230 nan 0.000 0.426 402 P HA 0.146 nan 4.420 nan 0.000 0.272 402 P C -1.187 176.174 177.300 0.102 0.000 1.230 402 P CA -0.451 62.531 63.100 -0.196 0.000 0.788 402 P CB 1.602 33.021 31.700 -0.468 0.000 0.949 403 L N 2.469 123.749 121.223 0.096 0.000 2.381 403 L HA 0.542 4.882 4.340 0.000 0.000 0.274 403 L C -1.154 175.819 176.870 0.171 0.000 0.988 403 L CA -0.849 54.083 54.840 0.154 0.000 0.824 403 L CB 1.430 43.556 42.059 0.111 0.000 1.263 403 L HN 0.240 nan 8.230 nan 0.000 0.410 404 L N 4.937 126.287 121.223 0.213 0.000 2.341 404 L HA 0.953 5.293 4.340 0.000 0.000 0.278 404 L C -0.796 176.221 176.870 0.245 0.000 1.005 404 L CA -0.078 54.903 54.840 0.235 0.000 0.818 404 L CB 1.703 43.917 42.059 0.258 0.000 1.259 404 L HN 0.757 nan 8.230 nan 0.000 0.418 405 A N 3.269 126.237 122.820 0.246 0.000 2.342 405 A HA 0.952 5.272 4.320 0.000 0.000 0.323 405 A C -0.254 177.497 177.584 0.278 0.000 1.125 405 A CA 0.131 52.301 52.037 0.223 0.000 0.785 405 A CB 1.273 20.383 19.000 0.184 0.000 1.221 405 A HN 0.977 nan 8.150 nan 0.000 0.463 406 G N -0.553 108.383 108.800 0.226 0.000 2.684 406 G HA2 0.534 4.494 3.960 0.000 0.000 0.290 406 G HA3 0.534 4.494 3.960 0.000 0.000 0.290 406 G C -2.074 172.851 174.900 0.041 0.000 1.425 406 G CA -0.422 44.831 45.100 0.255 0.000 0.822 406 G HN 0.900 nan 8.290 nan 0.000 0.482 407 Y N 0.809 121.104 120.300 -0.008 0.000 2.350 407 Y HA 0.532 5.082 4.550 0.000 0.000 0.338 407 Y C -1.008 174.751 175.900 -0.235 0.000 0.961 407 Y CA -0.945 57.091 58.100 -0.107 0.000 1.100 407 Y CB 2.281 40.792 38.460 0.084 0.000 1.179 407 Y HN 0.444 nan 8.280 nan 0.000 0.454 408 D N 5.882 125.814 120.400 -0.781 0.000 2.411 408 D HA 0.067 4.707 4.640 0.000 0.000 0.225 408 D C 0.732 176.707 176.300 -0.543 0.000 1.156 408 D CA 0.105 53.778 54.000 -0.545 0.000 0.874 408 D CB 0.845 41.336 40.800 -0.514 0.000 1.034 408 D HN 0.762 nan 8.370 nan 0.000 0.502 409 I N 3.513 123.819 120.570 -0.440 0.000 2.454 409 I HA -0.182 3.988 4.170 0.000 0.000 0.254 409 I C 1.182 177.045 176.117 -0.423 0.000 1.156 409 I CA 1.498 62.525 61.300 -0.455 0.000 1.433 409 I CB -0.128 37.416 38.000 -0.760 0.000 1.082 409 I HN 0.477 nan 8.210 nan 0.000 0.432 410 H N -0.254 118.740 119.070 -0.126 0.000 2.551 410 H HA 0.490 5.046 4.556 0.000 0.000 0.271 410 H C 0.966 176.240 175.328 -0.089 0.000 0.984 410 H CA 0.143 56.144 56.048 -0.078 0.000 1.164 410 H CB -0.038 29.697 29.762 -0.044 0.000 1.437 410 H HN 0.296 nan 8.280 nan 0.000 0.550 411 A N 0.760 123.534 122.820 -0.076 0.000 2.386 411 A HA 0.154 4.474 4.320 0.000 0.000 0.248 411 A C 1.586 179.130 177.584 -0.066 0.000 1.082 411 A CA 0.157 52.136 52.037 -0.097 0.000 0.789 411 A CB 0.342 19.218 19.000 -0.206 0.000 1.025 411 A HN 0.483 nan 8.150 nan 0.000 0.490 412 S N 0.674 116.347 115.700 -0.045 0.000 2.355 412 S HA -0.105 4.365 4.470 0.000 0.000 0.222 412 S C 0.548 175.129 174.600 -0.031 0.000 1.031 412 S CA 1.329 59.514 58.200 -0.026 0.000 0.993 412 S CB -0.329 62.861 63.200 -0.017 0.000 0.859 412 S HN 0.780 nan 8.310 nan 0.000 0.453 413 D N 2.533 122.903 120.400 -0.049 0.000 2.373 413 D HA 0.429 5.069 4.640 0.000 0.000 0.227 413 D C -2.093 174.170 176.300 -0.062 0.000 1.091 413 D CA -2.638 51.337 54.000 -0.041 0.000 0.840 413 D CB 1.611 42.388 40.800 -0.037 0.000 1.060 413 D HN -0.031 nan 8.370 nan 0.000 0.502 414 P HA -0.093 nan 4.420 nan 0.000 0.221 414 P C 1.191 178.517 177.300 0.042 0.000 1.150 414 P CA 0.689 63.804 63.100 0.025 0.000 0.800 414 P CB 0.374 32.126 31.700 0.086 0.000 0.787 415 Q N -0.455 119.354 119.800 0.016 0.000 2.172 415 Q HA -0.029 4.311 4.340 0.000 0.000 0.200 415 Q C 1.525 177.509 176.000 -0.026 0.000 0.964 415 Q CA 1.624 57.437 55.803 0.016 0.000 0.855 415 Q CB -0.452 28.298 28.738 0.020 0.000 0.918 415 Q HN 0.351 nan 8.270 nan 0.000 0.444 416 S N -1.516 114.145 115.700 -0.064 0.000 2.601 416 S HA 0.441 4.911 4.470 0.000 0.000 0.244 416 S C 1.278 175.766 174.600 -0.187 0.000 1.001 416 S CA 0.152 58.297 58.200 -0.092 0.000 0.984 416 S CB 0.712 63.877 63.200 -0.060 0.000 0.842 416 S HN 0.222 nan 8.310 nan 0.000 0.474 417 A N 1.264 123.907 122.820 -0.294 0.000 2.206 417 A HA 0.494 4.814 4.320 0.000 0.000 0.211 417 A C 1.353 178.541 177.584 -0.660 0.000 1.158 417 A CA 0.334 52.025 52.037 -0.576 0.000 0.761 417 A CB -0.909 17.523 19.000 -0.946 0.000 0.801 417 A HN 0.670 nan 8.150 nan 0.000 0.473 418 G N 0.071 108.643 108.800 -0.380 0.000 2.441 418 G HA2 0.453 4.413 3.960 0.000 0.000 0.243 418 G HA3 0.453 4.413 3.960 0.000 0.000 0.243 418 G C -0.121 174.624 174.900 -0.259 0.000 1.281 418 G CA -0.410 44.544 45.100 -0.242 0.000 0.854 418 G HN 0.264 nan 8.290 nan 0.000 0.560 419 R N 1.054 121.399 120.500 -0.258 0.000 2.686 419 R HA 0.487 4.827 4.340 0.000 0.000 0.283 419 R C -0.997 175.291 176.300 -0.020 0.000 0.978 419 R CA -0.757 55.203 56.100 -0.233 0.000 0.897 419 R CB 2.236 32.149 30.300 -0.646 0.000 1.192 419 R HN 0.470 nan 8.270 nan 0.000 0.457 420 I N 1.919 122.514 120.570 0.041 0.000 2.466 420 I HA 0.398 4.568 4.170 0.000 0.000 0.289 420 I C -0.606 175.584 176.117 0.121 0.000 1.026 420 I CA -1.009 60.349 61.300 0.096 0.000 1.078 420 I CB 2.405 40.437 38.000 0.054 0.000 1.249 420 I HN 0.080 nan 8.210 nan 0.000 0.429 421 V N 4.795 124.805 119.914 0.160 0.000 2.531 421 V HA 0.568 4.688 4.120 0.000 0.000 0.301 421 V C -0.120 176.018 176.094 0.074 0.000 1.034 421 V CA -0.465 61.907 62.300 0.119 0.000 0.865 421 V CB 1.928 33.844 31.823 0.156 0.000 0.995 421 V HN 0.864 nan 8.190 nan 0.000 0.424 422 S N 3.752 119.428 115.700 -0.040 0.000 2.677 422 S HA 0.882 5.352 4.470 0.000 0.000 0.304 422 S C -1.136 173.323 174.600 -0.235 0.000 1.108 422 S CA -0.683 57.517 58.200 0.000 0.000 0.944 422 S CB 2.008 65.217 63.200 0.015 0.000 1.127 422 S HN 0.310 nan 8.310 nan 0.000 0.511 423 F N 1.018 120.990 119.950 0.035 0.000 2.520 423 F HA 0.446 4.973 4.527 0.000 0.000 0.322 423 F C 0.087 175.886 175.800 -0.002 0.000 1.103 423 F CA -0.673 57.346 58.000 0.032 0.000 0.926 423 F CB 1.801 40.813 39.000 0.019 0.000 1.154 423 F HN 0.777 nan 8.300 nan 0.000 0.453 424 D N 1.252 121.722 120.400 0.118 0.000 2.432 424 D HA 0.448 5.088 4.640 0.000 0.000 0.258 424 D C 1.037 177.384 176.300 0.078 0.000 1.146 424 D CA -0.459 53.576 54.000 0.058 0.000 1.015 424 D CB 0.721 41.519 40.800 -0.004 0.000 1.107 424 D HN 0.526 nan 8.370 nan 0.000 0.529 425 A N 0.234 123.076 122.820 0.038 0.000 1.997 425 A HA -0.088 4.232 4.320 0.000 0.000 0.221 425 A C 2.075 179.682 177.584 0.037 0.000 1.172 425 A CA 2.264 54.319 52.037 0.029 0.000 0.645 425 A CB -1.376 17.630 19.000 0.010 0.000 0.813 425 A HN 0.729 nan 8.150 nan 0.000 0.454 426 A N -1.991 120.853 122.820 0.040 0.000 2.238 426 A HA 0.415 4.735 4.320 0.000 0.000 0.208 426 A C 1.740 179.373 177.584 0.082 0.000 1.177 426 A CA 1.154 53.218 52.037 0.044 0.000 0.804 426 A CB -0.982 18.033 19.000 0.024 0.000 0.823 426 A HN 1.985 nan 8.150 nan 0.000 0.482 427 G N -1.722 107.157 108.800 0.132 0.000 2.137 427 G HA2 -0.023 3.937 3.960 0.000 0.000 0.237 427 G HA3 -0.023 3.937 3.960 0.000 0.000 0.237 427 G C 0.535 175.650 174.900 0.358 0.000 1.002 427 G CA 0.139 45.379 45.100 0.232 0.000 0.702 427 G HN 1.387 nan 8.290 nan 0.000 0.515 428 G N 0.331 109.262 108.800 0.218 0.000 2.338 428 G HA2 0.543 4.503 3.960 0.000 0.000 0.298 428 G HA3 0.543 4.503 3.960 0.000 0.000 0.298 428 G C 0.710 175.565 174.900 -0.075 0.000 1.140 428 G CA -0.198 44.953 45.100 0.085 0.000 0.860 428 G HN 0.871 nan 8.290 nan 0.000 0.470 429 W N 2.240 123.353 121.300 -0.312 0.000 2.184 429 W HA 0.571 5.231 4.660 -0.000 0.000 0.338 429 W C -0.759 175.521 176.519 -0.398 0.000 1.257 429 W CA -1.083 55.824 57.345 -0.730 0.000 1.243 429 W CB 0.616 29.675 29.460 -0.669 0.000 1.122 429 W HN 0.327 nan 8.180 nan 0.000 0.585 430 N N 2.169 120.738 118.700 -0.218 0.000 2.478 430 N HA 0.312 5.052 4.740 0.000 0.000 0.291 430 N C -1.559 173.952 175.510 0.001 0.000 1.090 430 N CA -0.564 52.371 53.050 -0.193 0.000 0.911 430 N CB 1.710 40.075 38.487 -0.204 0.000 1.546 430 N HN 0.446 nan 8.380 nan 0.000 0.500 431 I N 1.764 122.383 120.570 0.081 0.000 2.371 431 I HA 0.091 4.261 4.170 0.000 0.000 0.290 431 I C 0.550 176.670 176.117 0.005 0.000 1.028 431 I CA -0.405 60.967 61.300 0.120 0.000 1.345 431 I CB 0.907 39.026 38.000 0.200 0.000 1.407 431 I HN 0.360 nan 8.210 nan 0.000 0.501 432 E N 4.743 124.934 120.200 -0.015 0.000 2.289 432 E HA 0.074 4.424 4.350 0.000 0.000 0.278 432 E C 0.092 176.637 176.600 -0.091 0.000 1.032 432 E CA 0.218 56.571 56.400 -0.078 0.000 0.854 432 E CB 1.046 30.687 29.700 -0.099 0.000 1.046 432 E HN 0.414 nan 8.360 nan 0.000 0.409 433 E N 2.309 122.437 120.200 -0.120 0.000 2.526 433 E HA 0.068 4.418 4.350 0.000 0.000 0.208 433 E C 0.429 176.937 176.600 -0.153 0.000 0.997 433 E CA 0.139 56.475 56.400 -0.107 0.000 0.961 433 E CB 0.423 30.077 29.700 -0.076 0.000 1.030 433 E HN 0.449 nan 8.360 nan 0.000 0.483 434 E N -0.681 119.361 120.200 -0.265 0.000 2.285 434 E HA 0.027 4.377 4.350 0.000 0.000 0.194 434 E C 1.256 177.549 176.600 -0.513 0.000 0.997 434 E CA 0.991 57.148 56.400 -0.406 0.000 0.845 434 E CB 0.455 29.773 29.700 -0.637 0.000 0.782 434 E HN 0.348 nan 8.360 nan 0.000 0.491 435 G N 0.515 109.060 108.800 -0.425 0.000 2.238 435 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 435 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 435 G C 0.024 174.725 174.900 -0.332 0.000 0.996 435 G CA 0.184 45.082 45.100 -0.337 0.000 0.632 435 G HN 0.286 nan 8.290 nan 0.000 0.503 436 Y N -1.393 118.713 120.300 -0.324 0.000 2.638 436 Y HA 0.887 5.437 4.550 0.000 0.000 0.335 436 Y C -0.684 175.151 175.900 -0.109 0.000 1.155 436 Y CA -1.323 56.659 58.100 -0.198 0.000 1.046 436 Y CB 1.129 39.434 38.460 -0.259 0.000 1.303 436 Y HN 0.412 nan 8.280 nan 0.000 0.460 437 Q N 1.330 121.214 119.800 0.139 0.000 2.522 437 Q HA 0.869 5.209 4.340 0.000 0.000 0.285 437 Q C -2.115 173.960 176.000 0.125 0.000 0.982 437 Q CA -0.236 55.620 55.803 0.089 0.000 0.805 437 Q CB 2.569 31.316 28.738 0.015 0.000 1.457 437 Q HN 1.362 nan 8.270 nan 0.000 0.394 438 A N 0.954 123.829 122.820 0.093 0.000 2.549 438 A HA 0.822 5.142 4.320 0.000 0.000 0.297 438 A C -1.366 176.249 177.584 0.051 0.000 1.061 438 A CA -0.029 52.056 52.037 0.079 0.000 0.690 438 A CB 1.312 20.361 19.000 0.082 0.000 1.287 438 A HN 1.246 nan 8.150 nan 0.000 0.402 439 V N -0.759 119.184 119.914 0.047 0.000 2.914 439 V HA 1.043 5.163 4.120 0.000 0.000 0.314 439 V C 0.283 176.393 176.094 0.025 0.000 1.084 439 V CA 0.132 62.450 62.300 0.032 0.000 0.963 439 V CB 0.941 32.785 31.823 0.035 0.000 1.025 439 V HN 2.884 nan 8.190 nan 0.000 0.432 440 G N 2.520 111.327 108.800 0.012 0.000 2.384 440 G HA2 0.112 4.072 3.960 0.000 0.000 0.668 440 G HA3 0.112 4.072 3.960 0.000 0.000 0.668 440 G C 0.484 175.389 174.900 0.009 0.000 1.280 440 G CA 0.319 45.426 45.100 0.012 0.000 0.992 440 G HN 2.224 nan 8.290 nan 0.000 0.512 441 S N -1.212 114.500 115.700 0.020 0.000 2.474 441 S HA 0.242 4.712 4.470 0.000 0.000 0.235 441 S C 1.900 176.537 174.600 0.060 0.000 0.997 441 S CA 1.806 60.024 58.200 0.029 0.000 0.949 441 S CB 0.157 63.380 63.200 0.040 0.000 0.766 441 S HN 2.142 nan 8.310 nan 0.000 0.517 442 G N 0.953 109.802 108.800 0.081 0.000 3.519 442 G HA2 0.264 4.224 3.960 0.000 0.000 0.269 442 G HA3 0.264 4.224 3.960 0.000 0.000 0.269 442 G C 1.168 176.119 174.900 0.086 0.000 1.028 442 G CA 0.301 45.508 45.100 0.178 0.000 0.809 442 G HN 0.585 nan 8.290 nan 0.000 0.521 443 S N 0.727 116.429 115.700 0.003 0.000 2.383 443 S HA -0.135 4.335 4.470 0.000 0.000 0.229 443 S C 2.161 176.726 174.600 -0.059 0.000 1.030 443 S CA 0.919 59.114 58.200 -0.009 0.000 1.002 443 S CB -0.257 62.937 63.200 -0.010 0.000 0.829 443 S HN 0.114 nan 8.310 nan 0.000 0.467 444 L N 0.432 121.529 121.223 -0.210 0.000 2.056 444 L HA 0.129 4.469 4.340 0.000 0.000 0.207 444 L C 2.329 179.066 176.870 -0.222 0.000 1.078 444 L CA 1.492 56.164 54.840 -0.280 0.000 0.749 444 L CB -1.107 40.673 42.059 -0.465 0.000 0.901 444 L HN 0.255 nan 8.230 nan 0.000 0.433 445 F N -0.666 119.293 119.950 0.014 0.000 2.146 445 F HA -0.093 4.434 4.527 0.000 0.000 0.298 445 F C 2.469 178.275 175.800 0.010 0.000 1.096 445 F CA 0.865 58.870 58.000 0.009 0.000 1.275 445 F CB -1.425 37.575 39.000 0.001 0.000 1.008 445 F HN 0.038 nan 8.300 nan 0.000 0.480 446 A N -0.043 122.881 122.820 0.174 0.000 1.930 446 A HA -0.167 4.153 4.320 0.000 0.000 0.217 446 A C 2.264 179.874 177.584 0.043 0.000 1.175 446 A CA 1.485 53.583 52.037 0.102 0.000 0.627 446 A CB -0.607 18.449 19.000 0.093 0.000 0.815 446 A HN 0.305 nan 8.150 nan 0.000 0.443 447 K N -0.295 120.136 120.400 0.051 0.000 2.097 447 K HA -0.039 4.281 4.320 0.000 0.000 0.205 447 K C 2.250 178.863 176.600 0.022 0.000 1.050 447 K CA 1.353 57.682 56.287 0.071 0.000 0.938 447 K CB -0.105 32.472 32.500 0.128 0.000 0.718 447 K HN 0.431 nan 8.250 nan 0.000 0.442 448 S N 0.224 115.946 115.700 0.038 0.000 2.428 448 S HA -0.100 4.370 4.470 0.000 0.000 0.230 448 S C 1.912 176.521 174.600 0.015 0.000 1.014 448 S CA 1.073 59.298 58.200 0.041 0.000 0.957 448 S CB -0.028 63.214 63.200 0.070 0.000 0.784 448 S HN 0.283 nan 8.310 nan 0.000 0.499 449 S N 1.315 117.024 115.700 0.014 0.000 2.357 449 S HA 0.060 4.530 4.470 0.000 0.000 0.221 449 S C 1.884 176.436 174.600 -0.079 0.000 1.031 449 S CA 0.848 59.050 58.200 0.002 0.000 0.982 449 S CB -0.282 62.943 63.200 0.041 0.000 0.853 449 S HN 0.428 nan 8.310 nan 0.000 0.458 450 M N 0.949 120.428 119.600 -0.202 0.000 2.296 450 M HA -0.056 4.424 4.480 0.000 0.000 0.265 450 M C 2.286 178.272 176.300 -0.522 0.000 1.064 450 M CA 1.209 56.251 55.300 -0.430 0.000 1.109 450 M CB -0.266 31.859 32.600 -0.792 0.000 1.396 450 M HN 0.304 nan 8.290 nan 0.000 0.430 451 K N 0.547 120.719 120.400 -0.380 0.000 2.057 451 K HA -0.166 4.154 4.320 0.000 0.000 0.207 451 K C 1.767 178.373 176.600 0.011 0.000 1.049 451 K CA 1.179 57.410 56.287 -0.093 0.000 0.931 451 K CB 0.186 32.717 32.500 0.053 0.000 0.714 451 K HN 0.131 nan 8.250 nan 0.000 0.440 452 K N 0.262 120.658 120.400 -0.007 0.000 2.305 452 K HA 0.023 4.343 4.320 0.000 0.000 0.199 452 K C 1.816 178.430 176.600 0.024 0.000 1.047 452 K CA 0.620 56.920 56.287 0.022 0.000 0.976 452 K CB 0.303 32.814 32.500 0.019 0.000 0.765 452 K HN 0.248 nan 8.250 nan 0.000 0.474 453 L N -0.893 120.335 121.223 0.009 0.000 2.590 453 L HA 0.091 4.431 4.340 0.000 0.000 0.227 453 L C 1.883 178.787 176.870 0.056 0.000 1.099 453 L CA -0.057 54.794 54.840 0.019 0.000 0.872 453 L CB -0.189 41.872 42.059 0.003 0.000 1.088 453 L HN -0.040 nan 8.230 nan 0.000 0.479 454 Y N 1.725 121.986 120.300 -0.066 0.000 2.256 454 Y HA -0.292 4.258 4.550 0.000 0.000 0.288 454 Y C 2.826 178.750 175.900 0.041 0.000 1.155 454 Y CA 1.330 59.427 58.100 -0.004 0.000 1.203 454 Y CB -0.184 38.308 38.460 0.053 0.000 0.980 454 Y HN 0.291 nan 8.280 nan 0.000 0.530 455 S N -0.891 114.804 115.700 -0.010 0.000 2.469 455 S HA -0.233 4.237 4.470 0.000 0.000 0.238 455 S C 1.621 176.160 174.600 -0.102 0.000 0.998 455 S CA 1.332 59.493 58.200 -0.065 0.000 0.957 455 S CB -0.476 62.727 63.200 0.005 0.000 0.764 455 S HN 0.657 nan 8.310 nan 0.000 0.514 456 Q N 0.538 120.286 119.800 -0.088 0.000 2.432 456 Q HA 0.202 4.542 4.340 0.000 0.000 0.205 456 Q C -0.264 175.674 176.000 -0.102 0.000 0.945 456 Q CA 0.167 55.925 55.803 -0.075 0.000 0.924 456 Q CB 0.129 28.841 28.738 -0.044 0.000 1.016 456 Q HN 0.402 nan 8.270 nan 0.000 0.503 457 V N 2.167 121.973 119.914 -0.179 0.000 2.397 457 V HA 0.001 4.121 4.120 0.000 0.000 0.262 457 V C 1.087 177.099 176.094 -0.137 0.000 1.047 457 V CA 0.908 63.108 62.300 -0.167 0.000 1.003 457 V CB 0.648 32.333 31.823 -0.231 0.000 1.037 457 V HN 0.366 nan 8.190 nan 0.000 0.480 458 T N -0.294 114.219 114.554 -0.069 0.000 2.975 458 T HA 0.305 4.655 4.350 0.000 0.000 0.261 458 T C 0.085 174.790 174.700 0.008 0.000 0.984 458 T CA 0.349 62.430 62.100 -0.032 0.000 0.911 458 T CB 0.237 69.084 68.868 -0.036 0.000 1.127 458 T HN 0.722 nan 8.240 nan 0.000 0.514 459 D N -1.307 119.081 120.400 -0.020 0.000 2.792 459 D HA 0.437 5.077 4.640 0.000 0.000 0.335 459 D C 1.269 177.323 176.300 -0.410 0.000 1.353 459 D CA -0.309 53.650 54.000 -0.069 0.000 0.839 459 D CB 0.191 40.946 40.800 -0.074 0.000 1.396 459 D HN -0.068 nan 8.370 nan 0.000 0.479 460 G N -0.830 107.517 108.800 -0.755 0.000 2.432 460 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 460 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 460 G C 0.977 175.576 174.900 -0.501 0.000 1.135 460 G CA 1.287 45.710 45.100 -1.128 0.000 0.767 460 G HN 0.574 nan 8.290 nan 0.000 0.550 461 D N -0.239 119.986 120.400 -0.291 0.000 2.137 461 D HA 0.001 4.641 4.640 0.000 0.000 0.202 461 D C 2.736 178.953 176.300 -0.139 0.000 0.970 461 D CA 1.038 54.934 54.000 -0.174 0.000 0.837 461 D CB 0.108 40.834 40.800 -0.122 0.000 0.981 461 D HN 0.189 nan 8.370 nan 0.000 0.475 462 S N -0.702 114.918 115.700 -0.134 0.000 2.370 462 S HA -0.098 4.372 4.470 0.000 0.000 0.226 462 S C 2.006 176.565 174.600 -0.069 0.000 1.033 462 S CA 1.184 59.330 58.200 -0.090 0.000 1.011 462 S CB -0.649 62.501 63.200 -0.082 0.000 0.852 462 S HN 0.459 nan 8.310 nan 0.000 0.457 463 G N 1.404 110.145 108.800 -0.098 0.000 2.421 463 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 463 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 463 G C 1.390 176.297 174.900 0.012 0.000 1.171 463 G CA 0.889 45.985 45.100 -0.006 0.000 0.775 463 G HN 0.441 nan 8.290 nan 0.000 0.543 464 L N 0.658 121.849 121.223 -0.053 0.000 2.093 464 L HA 0.113 4.453 4.340 0.000 0.000 0.208 464 L C 2.720 179.583 176.870 -0.011 0.000 1.085 464 L CA 2.040 56.867 54.840 -0.021 0.000 0.755 464 L CB -0.446 41.580 42.059 -0.055 0.000 0.904 464 L HN 0.271 nan 8.230 nan 0.000 0.435 465 R N -0.962 119.519 120.500 -0.032 0.000 2.073 465 R HA -0.123 4.217 4.340 0.000 0.000 0.234 465 R C 1.995 178.292 176.300 -0.004 0.000 1.134 465 R CA 2.021 58.103 56.100 -0.029 0.000 0.952 465 R CB -0.449 29.823 30.300 -0.046 0.000 0.850 465 R HN 0.326 nan 8.270 nan 0.000 0.433 466 V N 1.348 121.268 119.914 0.010 0.000 2.515 466 V HA -0.178 3.942 4.120 0.000 0.000 0.250 466 V C 2.520 178.644 176.094 0.050 0.000 1.058 466 V CA 1.764 64.083 62.300 0.031 0.000 1.064 466 V CB -0.543 31.311 31.823 0.051 0.000 0.675 466 V HN 0.565 nan 8.190 nan 0.000 0.461 467 A N -0.314 122.544 122.820 0.064 0.000 1.930 467 A HA -0.126 4.194 4.320 0.000 0.000 0.217 467 A C 2.361 179.990 177.584 0.075 0.000 1.175 467 A CA 1.862 53.946 52.037 0.078 0.000 0.627 467 A CB -0.522 18.532 19.000 0.090 0.000 0.815 467 A HN 0.340 nan 8.150 nan 0.000 0.443 468 V N -0.195 119.758 119.914 0.064 0.000 2.427 468 V HA -0.221 3.899 4.120 0.000 0.000 0.248 468 V C 2.447 178.606 176.094 0.108 0.000 1.051 468 V CA 2.181 64.529 62.300 0.080 0.000 1.048 468 V CB -0.596 31.258 31.823 0.051 0.000 0.666 468 V HN 0.740 nan 8.190 nan 0.000 0.456 469 E N 0.137 120.380 120.200 0.073 0.000 2.106 469 E HA -0.178 4.172 4.350 0.000 0.000 0.192 469 E C 2.250 178.929 176.600 0.133 0.000 0.984 469 E CA 1.157 57.609 56.400 0.087 0.000 0.806 469 E CB -0.195 29.521 29.700 0.027 0.000 0.750 469 E HN 0.576 nan 8.360 nan 0.000 0.458 470 A N 0.734 123.610 122.820 0.092 0.000 1.933 470 A HA -0.141 4.179 4.320 0.000 0.000 0.218 470 A C 2.126 179.774 177.584 0.107 0.000 1.175 470 A CA 0.945 53.031 52.037 0.083 0.000 0.628 470 A CB -0.541 18.489 19.000 0.050 0.000 0.814 470 A HN 0.289 nan 8.150 nan 0.000 0.444 471 L N -2.267 119.026 121.223 0.116 0.000 2.141 471 L HA -0.155 4.185 4.340 0.000 0.000 0.209 471 L C 2.536 179.471 176.870 0.108 0.000 1.094 471 L CA 1.437 56.341 54.840 0.107 0.000 0.763 471 L CB -0.481 41.642 42.059 0.106 0.000 0.908 471 L HN 0.606 nan 8.230 nan 0.000 0.437 472 Y N 0.927 121.249 120.300 0.036 0.000 2.163 472 Y HA -0.280 4.271 4.550 0.000 0.000 0.288 472 Y C 2.375 178.281 175.900 0.009 0.000 1.136 472 Y CA 1.728 59.843 58.100 0.025 0.000 1.147 472 Y CB -0.088 38.387 38.460 0.025 0.000 0.987 472 Y HN 0.186 nan 8.280 nan 0.000 0.509 473 D N -0.037 120.435 120.400 0.121 0.000 2.144 473 D HA -0.166 4.474 4.640 0.000 0.000 0.199 473 D C 2.231 178.513 176.300 -0.029 0.000 0.984 473 D CA 1.315 55.338 54.000 0.039 0.000 0.834 473 D CB -0.373 40.492 40.800 0.108 0.000 0.955 473 D HN 0.492 nan 8.370 nan 0.000 0.465 474 A N 1.171 124.015 122.820 0.041 0.000 1.902 474 A HA -0.074 4.246 4.320 0.000 0.000 0.217 474 A C 2.338 179.901 177.584 -0.035 0.000 1.181 474 A CA 2.141 54.229 52.037 0.086 0.000 0.623 474 A CB -0.602 18.467 19.000 0.116 0.000 0.818 474 A HN 0.239 nan 8.150 nan 0.000 0.443 475 A N -0.449 122.306 122.820 -0.108 0.000 1.930 475 A HA -0.170 4.150 4.320 0.000 0.000 0.217 475 A C 1.870 179.308 177.584 -0.244 0.000 1.175 475 A CA 1.987 53.923 52.037 -0.168 0.000 0.627 475 A CB -0.575 18.306 19.000 -0.199 0.000 0.815 475 A HN 0.451 nan 8.150 nan 0.000 0.443 476 D N -0.205 119.997 120.400 -0.330 0.000 2.144 476 D HA -0.109 4.531 4.640 0.000 0.000 0.199 476 D C 1.077 177.195 176.300 -0.303 0.000 0.984 476 D CA 1.314 55.120 54.000 -0.322 0.000 0.834 476 D CB -0.069 40.544 40.800 -0.311 0.000 0.955 476 D HN 0.430 nan 8.370 nan 0.000 0.465 477 D N -0.833 119.316 120.400 -0.418 0.000 2.388 477 D HA 0.010 4.650 4.640 0.000 0.000 0.208 477 D C -0.214 175.790 176.300 -0.493 0.000 1.035 477 D CA 0.193 53.785 54.000 -0.680 0.000 0.875 477 D CB 0.567 40.453 40.800 -1.524 0.000 0.984 477 D HN 0.177 nan 8.370 nan 0.000 0.508 478 D N -0.249 120.011 120.400 -0.233 0.000 2.549 478 D HA 0.071 4.711 4.640 0.000 0.000 0.251 478 D C 1.143 177.422 176.300 -0.034 0.000 1.153 478 D CA -0.430 53.557 54.000 -0.022 0.000 0.861 478 D CB 1.537 42.433 40.800 0.159 0.000 1.207 478 D HN -0.201 nan 8.370 nan 0.000 0.543 479 S N 2.546 118.229 115.700 -0.029 0.000 2.469 479 S HA -0.125 4.345 4.470 0.000 0.000 0.238 479 S C 1.802 176.392 174.600 -0.017 0.000 0.998 479 S CA 0.727 58.908 58.200 -0.032 0.000 0.957 479 S CB -0.137 63.048 63.200 -0.026 0.000 0.764 479 S HN 0.453 nan 8.310 nan 0.000 0.514 480 A N 0.833 123.654 122.820 0.003 0.000 2.123 480 A HA 0.276 4.596 4.320 0.000 0.000 0.214 480 A C 1.121 178.709 177.584 0.007 0.000 1.152 480 A CA 0.535 52.577 52.037 0.008 0.000 0.728 480 A CB -0.378 18.635 19.000 0.020 0.000 0.814 480 A HN 0.467 nan 8.150 nan 0.000 0.464 481 T N 0.545 115.101 114.554 0.004 0.000 2.795 481 T HA 0.516 4.866 4.350 0.000 0.000 0.282 481 T C 0.311 174.995 174.700 -0.026 0.000 0.980 481 T CA 0.058 62.159 62.100 0.001 0.000 1.012 481 T CB 1.519 70.398 68.868 0.018 0.000 0.936 481 T HN 0.315 nan 8.240 nan 0.000 0.457 482 G N 1.560 110.347 108.800 -0.022 0.000 2.338 482 G HA2 0.554 4.514 3.960 0.000 0.000 0.298 482 G HA3 0.554 4.514 3.960 0.000 0.000 0.298 482 G C 0.416 175.291 174.900 -0.042 0.000 1.140 482 G CA -0.624 44.453 45.100 -0.038 0.000 0.860 482 G HN 0.866 nan 8.290 nan 0.000 0.470 483 G N 1.437 110.195 108.800 -0.070 0.000 2.588 483 G HA2 0.556 4.516 3.960 0.000 0.000 0.281 483 G HA3 0.556 4.516 3.960 0.000 0.000 0.281 483 G C -2.497 172.392 174.900 -0.018 0.000 1.236 483 G CA -1.107 43.958 45.100 -0.059 0.000 0.969 483 G HN 0.504 nan 8.290 nan 0.000 0.504 484 P HA 0.140 nan 4.420 nan 0.000 0.271 484 P C -0.859 176.358 177.300 -0.139 0.000 1.233 484 P CA -0.037 63.056 63.100 -0.012 0.000 0.764 484 P CB 0.847 32.706 31.700 0.265 0.000 0.825 485 D N 3.566 123.767 120.400 -0.330 0.000 2.411 485 D HA 0.073 4.713 4.640 0.000 0.000 0.225 485 D C 0.759 176.862 176.300 -0.329 0.000 1.156 485 D CA -0.216 53.631 54.000 -0.255 0.000 0.874 485 D CB 0.499 41.169 40.800 -0.216 0.000 1.034 485 D HN 0.030 nan 8.370 nan 0.000 0.502 486 L N 3.963 125.100 121.223 -0.143 0.000 2.217 486 L HA -0.080 4.260 4.340 0.000 0.000 0.211 486 L C 2.310 179.164 176.870 -0.026 0.000 1.107 486 L CA 0.762 55.582 54.840 -0.034 0.000 0.783 486 L CB -0.367 41.728 42.059 0.061 0.000 0.919 486 L HN 0.341 nan 8.230 nan 0.000 0.442 487 V N -0.711 119.175 119.914 -0.047 0.000 2.323 487 V HA -0.213 3.907 4.120 0.000 0.000 0.244 487 V C 2.434 178.504 176.094 -0.040 0.000 1.041 487 V CA 1.583 63.865 62.300 -0.030 0.000 1.025 487 V CB -0.430 31.376 31.823 -0.029 0.000 0.656 487 V HN 0.391 nan 8.190 nan 0.000 0.451 488 R N -0.248 120.205 120.500 -0.078 0.000 2.280 488 R HA 0.236 4.576 4.340 0.000 0.000 0.195 488 R C 1.468 177.717 176.300 -0.084 0.000 0.935 488 R CA 0.657 56.714 56.100 -0.073 0.000 1.033 488 R CB 0.213 30.464 30.300 -0.082 0.000 0.964 488 R HN 0.586 nan 8.270 nan 0.000 0.489 489 G N 1.992 110.704 108.800 -0.147 0.000 2.225 489 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 489 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 489 G C -0.076 174.666 174.900 -0.264 0.000 1.060 489 G CA -0.122 44.912 45.100 -0.110 0.000 0.833 489 G HN 0.225 nan 8.290 nan 0.000 0.498 490 I N -0.214 120.026 120.570 -0.550 0.000 2.362 490 I HA 0.682 4.852 4.170 0.000 0.000 0.289 490 I C -0.039 175.654 176.117 -0.706 0.000 0.994 490 I CA -0.942 60.119 61.300 -0.399 0.000 1.158 490 I CB 1.017 38.894 38.000 -0.206 0.000 1.315 490 I HN -0.019 nan 8.210 nan 0.000 0.451 491 F N 5.571 125.529 119.950 0.013 0.000 2.611 491 F HA 0.595 5.122 4.527 0.000 0.000 0.324 491 F C -2.271 173.537 175.800 0.014 0.000 1.061 491 F CA -2.584 55.427 58.000 0.019 0.000 0.954 491 F CB 0.873 39.883 39.000 0.016 0.000 1.301 491 F HN 0.186 nan 8.300 nan 0.000 0.482 492 P HA 0.112 nan 4.420 nan 0.000 0.268 492 P C -0.570 176.788 177.300 0.098 0.000 1.208 492 P CA -0.103 63.069 63.100 0.120 0.000 0.777 492 P CB 0.395 32.167 31.700 0.120 0.000 0.875 493 T N -0.644 113.939 114.554 0.047 0.000 2.928 493 T HA 0.777 5.127 4.350 0.000 0.000 0.284 493 T C -0.444 174.266 174.700 0.018 0.000 1.008 493 T CA -0.740 61.370 62.100 0.017 0.000 1.057 493 T CB 1.313 70.157 68.868 -0.039 0.000 1.018 493 T HN 0.434 nan 8.240 nan 0.000 0.493 494 A N 1.441 124.269 122.820 0.013 0.000 2.572 494 A HA 0.746 5.066 4.320 0.000 0.000 0.295 494 A C -1.132 176.468 177.584 0.026 0.000 1.072 494 A CA -0.816 51.237 52.037 0.028 0.000 0.691 494 A CB 1.858 20.880 19.000 0.037 0.000 1.291 494 A HN 0.873 nan 8.150 nan 0.000 0.404 495 V N 1.828 121.772 119.914 0.050 0.000 2.735 495 V HA 0.611 4.731 4.120 0.000 0.000 0.310 495 V C -0.741 175.409 176.094 0.094 0.000 1.061 495 V CA -0.407 61.929 62.300 0.061 0.000 0.913 495 V CB 1.848 33.714 31.823 0.071 0.000 1.005 495 V HN 0.827 nan 8.190 nan 0.000 0.428 496 I N 5.055 125.681 120.570 0.094 0.000 2.498 496 I HA 0.628 4.798 4.170 0.000 0.000 0.290 496 I C -1.246 174.951 176.117 0.133 0.000 1.032 496 I CA -0.541 60.846 61.300 0.146 0.000 1.073 496 I CB 1.432 39.501 38.000 0.115 0.000 1.251 496 I HN 0.555 nan 8.210 nan 0.000 0.426 497 I N 6.927 127.600 120.570 0.172 0.000 2.466 497 I HA 0.465 4.635 4.170 0.000 0.000 0.289 497 I C -1.205 174.953 176.117 0.067 0.000 1.026 497 I CA -0.522 60.848 61.300 0.116 0.000 1.078 497 I CB 1.644 39.749 38.000 0.174 0.000 1.249 497 I HN 0.536 nan 8.210 nan 0.000 0.429 498 D N 4.722 125.063 120.400 -0.098 0.000 2.904 498 D HA 0.463 5.103 4.640 0.000 0.000 0.290 498 D C 0.882 176.678 176.300 -0.840 0.000 1.180 498 D CA -0.498 53.258 54.000 -0.405 0.000 1.065 498 D CB 0.645 41.375 40.800 -0.116 0.000 1.386 498 D HN 0.348 nan 8.370 nan 0.000 0.599 499 A N -0.642 121.661 122.820 -0.862 0.000 2.070 499 A HA -0.115 4.205 4.320 0.000 0.000 0.220 499 A C 1.209 178.753 177.584 -0.066 0.000 1.159 499 A CA 1.517 53.236 52.037 -0.530 0.000 0.656 499 A CB -0.735 18.122 19.000 -0.238 0.000 0.800 499 A HN 0.511 nan 8.150 nan 0.000 0.453 500 D N -0.753 119.591 120.400 -0.094 0.000 2.340 500 D HA 0.340 4.980 4.640 0.000 0.000 0.220 500 D C 1.085 177.305 176.300 -0.133 0.000 1.039 500 D CA 1.215 55.184 54.000 -0.052 0.000 0.866 500 D CB 0.223 40.993 40.800 -0.050 0.000 0.913 500 D HN 0.593 nan 8.370 nan 0.000 0.523 501 G N 0.470 109.132 108.800 -0.230 0.000 2.498 501 G HA2 0.126 4.086 3.960 0.000 0.000 0.651 501 G HA3 0.126 4.086 3.960 0.000 0.000 0.651 501 G C -0.911 173.842 174.900 -0.245 0.000 1.284 501 G CA -0.479 44.320 45.100 -0.502 0.000 0.950 501 G HN 0.322 nan 8.290 nan 0.000 0.511 502 A N -0.581 122.106 122.820 -0.223 0.000 2.289 502 A HA 0.875 5.195 4.320 0.000 0.000 0.298 502 A C 0.501 178.058 177.584 -0.045 0.000 1.208 502 A CA 0.310 52.306 52.037 -0.068 0.000 0.845 502 A CB 0.614 19.606 19.000 -0.015 0.000 1.125 502 A HN 2.351 nan 8.150 nan 0.000 0.517 503 V N 0.240 120.147 119.914 -0.010 0.000 2.789 503 V HA 0.509 4.629 4.120 0.000 0.000 0.311 503 V C -0.711 175.390 176.094 0.011 0.000 1.073 503 V CA -1.152 61.145 62.300 -0.005 0.000 0.921 503 V CB 1.918 33.733 31.823 -0.014 0.000 1.009 503 V HN 0.742 nan 8.190 nan 0.000 0.426 504 D N 2.427 122.832 120.400 0.008 0.000 2.390 504 D HA 0.291 4.931 4.640 0.000 0.000 0.249 504 D C -0.026 176.276 176.300 0.003 0.000 1.144 504 D CA 0.193 54.197 54.000 0.007 0.000 0.880 504 D CB 2.166 42.968 40.800 0.003 0.000 1.182 504 D HN 0.511 nan 8.370 nan 0.000 0.451 505 V N 4.859 124.775 119.914 0.004 0.000 2.555 505 V HA 0.105 4.225 4.120 0.000 0.000 0.286 505 V C -1.832 174.257 176.094 -0.008 0.000 1.044 505 V CA -1.258 61.039 62.300 -0.004 0.000 1.026 505 V CB 0.802 32.623 31.823 -0.002 0.000 0.981 505 V HN 0.404 nan 8.190 nan 0.000 0.480 506 P HA 0.062 nan 4.420 nan 0.000 0.268 506 P C 0.919 178.206 177.300 -0.022 0.000 1.204 506 P CA -0.010 63.081 63.100 -0.016 0.000 0.768 506 P CB 0.599 32.285 31.700 -0.023 0.000 0.842 507 E N 2.089 122.285 120.200 -0.006 0.000 2.130 507 E HA -0.250 4.100 4.350 0.000 0.000 0.196 507 E C 1.572 178.131 176.600 -0.068 0.000 0.998 507 E CA 1.919 58.321 56.400 0.004 0.000 0.806 507 E CB -0.057 29.676 29.700 0.054 0.000 0.738 507 E HN 0.550 nan 8.360 nan 0.000 0.459 508 S N 0.261 115.921 115.700 -0.067 0.000 2.399 508 S HA -0.198 4.272 4.470 0.000 0.000 0.231 508 S C 1.967 176.480 174.600 -0.144 0.000 1.022 508 S CA 1.217 59.353 58.200 -0.107 0.000 0.983 508 S CB -0.242 62.920 63.200 -0.064 0.000 0.803 508 S HN 0.133 nan 8.310 nan 0.000 0.480 509 R N 1.313 121.746 120.500 -0.112 0.000 2.093 509 R HA 0.295 4.635 4.340 0.000 0.000 0.224 509 R C 1.984 178.198 176.300 -0.143 0.000 1.101 509 R CA 1.306 57.340 56.100 -0.110 0.000 0.979 509 R CB -0.799 29.456 30.300 -0.075 0.000 0.877 509 R HN 0.572 nan 8.270 nan 0.000 0.441 510 I N 0.304 120.782 120.570 -0.152 0.000 2.353 510 I HA -0.115 4.055 4.170 0.000 0.000 0.248 510 I C 2.274 178.170 176.117 -0.368 0.000 1.119 510 I CA 1.101 62.305 61.300 -0.160 0.000 1.417 510 I CB -0.348 37.619 38.000 -0.056 0.000 1.078 510 I HN 0.253 nan 8.210 nan 0.000 0.421 511 A N 1.435 123.873 122.820 -0.637 0.000 1.877 511 A HA -0.254 4.066 4.320 0.000 0.000 0.216 511 A C 2.276 179.506 177.584 -0.591 0.000 1.186 511 A CA 2.050 53.378 52.037 -1.181 0.000 0.620 511 A CB -0.795 17.586 19.000 -1.033 0.000 0.822 511 A HN 0.622 nan 8.150 nan 0.000 0.443 512 E N -0.067 119.932 120.200 -0.334 0.000 2.150 512 E HA -0.133 4.217 4.350 0.000 0.000 0.193 512 E C 1.899 178.402 176.600 -0.161 0.000 0.985 512 E CA 1.160 57.441 56.400 -0.198 0.000 0.814 512 E CB -0.439 29.178 29.700 -0.138 0.000 0.752 512 E HN 0.594 nan 8.360 nan 0.000 0.466 513 L N 0.867 121.990 121.223 -0.166 0.000 2.072 513 L HA -0.057 4.283 4.340 0.000 0.000 0.205 513 L C 2.803 179.611 176.870 -0.105 0.000 1.079 513 L CA 0.981 55.751 54.840 -0.117 0.000 0.752 513 L CB -0.455 41.548 42.059 -0.094 0.000 0.906 513 L HN 0.245 nan 8.230 nan 0.000 0.436 514 A N 0.155 122.910 122.820 -0.109 0.000 1.877 514 A HA -0.214 4.106 4.320 0.000 0.000 0.216 514 A C 2.371 179.940 177.584 -0.024 0.000 1.186 514 A CA 1.517 53.546 52.037 -0.013 0.000 0.620 514 A CB -0.486 18.601 19.000 0.145 0.000 0.822 514 A HN 0.300 nan 8.150 nan 0.000 0.443 515 R N -0.683 119.788 120.500 -0.049 0.000 2.096 515 R HA -0.070 4.270 4.340 0.000 0.000 0.235 515 R C 2.451 178.716 176.300 -0.059 0.000 1.127 515 R CA 1.140 57.227 56.100 -0.022 0.000 0.968 515 R CB -0.421 29.861 30.300 -0.031 0.000 0.861 515 R HN 0.526 nan 8.270 nan 0.000 0.440 516 A N 1.023 123.793 122.820 -0.083 0.000 1.930 516 A HA -0.121 4.199 4.320 0.000 0.000 0.217 516 A C 2.098 179.614 177.584 -0.113 0.000 1.175 516 A CA 1.126 53.112 52.037 -0.085 0.000 0.627 516 A CB -0.361 18.590 19.000 -0.081 0.000 0.815 516 A HN 0.170 nan 8.150 nan 0.000 0.443 517 I N -0.370 120.106 120.570 -0.156 0.000 2.252 517 I HA -0.229 3.941 4.170 0.000 0.000 0.245 517 I C 2.225 178.145 176.117 -0.329 0.000 1.102 517 I CA 1.151 62.301 61.300 -0.251 0.000 1.385 517 I CB -0.253 37.554 38.000 -0.323 0.000 1.064 517 I HN 0.291 nan 8.210 nan 0.000 0.414 518 I N 0.423 120.821 120.570 -0.286 0.000 2.226 518 I HA -0.266 3.904 4.170 0.000 0.000 0.245 518 I C 2.377 178.436 176.117 -0.096 0.000 1.100 518 I CA 1.496 62.677 61.300 -0.198 0.000 1.374 518 I CB -0.387 37.584 38.000 -0.048 0.000 1.057 518 I HN 0.228 nan 8.210 nan 0.000 0.413 519 E N -0.001 120.154 120.200 -0.074 0.000 2.150 519 E HA -0.191 4.159 4.350 0.000 0.000 0.193 519 E C 2.266 178.835 176.600 -0.052 0.000 0.985 519 E CA 1.210 57.582 56.400 -0.046 0.000 0.814 519 E CB -0.049 29.628 29.700 -0.038 0.000 0.752 519 E HN 0.296 nan 8.360 nan 0.000 0.466 520 S N 0.173 115.826 115.700 -0.078 0.000 2.402 520 S HA -0.080 4.390 4.470 0.000 0.000 0.229 520 S C 1.801 176.365 174.600 -0.058 0.000 1.021 520 S CA 0.768 58.927 58.200 -0.069 0.000 0.974 520 S CB 0.084 63.231 63.200 -0.087 0.000 0.800 520 S HN 0.112 nan 8.310 nan 0.000 0.484 521 R N 1.045 121.501 120.500 -0.073 0.000 2.246 521 R HA 0.267 4.607 4.340 0.000 0.000 0.199 521 R C 1.370 177.668 176.300 -0.003 0.000 0.984 521 R CA 0.080 56.162 56.100 -0.031 0.000 1.015 521 R CB -0.920 29.368 30.300 -0.020 0.000 0.930 521 R HN 0.341 nan 8.270 nan 0.000 0.475 522 S N 0.000 115.694 115.700 -0.009 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 0.003 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