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 1i59_1_B DATA FIRST_RESID 353 DATA SEQUENCE SHMVPISFVF NRFPRMVRDL AKKMNKEVNF IMRGEDTELD RTFVEEIGEP DATA SEQUENCE LLHLLRNAID HGIEPKEERI AKGKPPIGTL ILSARHEGNN VVIEVEDDGR DATA SEQUENCE GIDKEKIIRK AIEKGLIDES KAATLSDQEI LNFLFVPGFS TKEKVSEVSG DATA SEQUENCE RGVGMDVVKN VVESLNGSIS IESEKDKGTK VTIRLPLT 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 353 S HA 0.000 nan 4.470 nan 0.000 0.327 353 S C 0.000 174.274 174.600 -0.543 0.000 1.055 353 S CA 0.000 58.019 58.200 -0.301 0.000 1.107 353 S CB 0.000 63.141 63.200 -0.098 0.000 0.593 354 H N 1.572 120.580 119.070 -0.103 0.000 2.866 354 H HA 0.566 5.122 4.556 0.001 0.000 0.287 354 H C -0.694 174.573 175.328 -0.101 0.000 1.106 354 H CA -0.427 55.567 56.048 -0.090 0.000 1.396 354 H CB 0.484 30.193 29.762 -0.088 0.000 1.469 354 H HN 0.172 nan 8.280 nan 0.000 0.500 355 M N 2.930 122.520 119.600 -0.018 0.000 2.249 355 M HA 0.383 4.864 4.480 0.001 0.000 0.351 355 M C 0.087 176.403 176.300 0.026 0.000 1.180 355 M CA -0.831 54.463 55.300 -0.009 0.000 1.127 355 M CB 1.117 33.718 32.600 0.001 0.000 1.546 355 M HN 0.441 nan 8.290 nan 0.000 0.461 356 V N 1.009 120.947 119.914 0.041 0.000 3.049 356 V HA 0.757 4.877 4.120 0.001 0.000 0.309 356 V C -2.793 173.389 176.094 0.147 0.000 1.148 356 V CA -2.046 60.319 62.300 0.108 0.000 0.990 356 V CB 2.095 33.946 31.823 0.046 0.000 1.039 356 V HN 0.703 nan 8.190 nan 0.000 0.430 357 P HA 0.226 nan 4.420 nan 0.000 0.269 357 P C 0.785 178.123 177.300 0.063 0.000 1.209 357 P CA 0.086 63.221 63.100 0.058 0.000 0.776 357 P CB 1.387 33.078 31.700 -0.016 0.000 0.876 358 I N 2.178 122.684 120.570 -0.105 0.000 3.176 358 I HA -0.209 3.961 4.170 0.001 0.000 0.275 358 I C 1.960 177.891 176.117 -0.311 0.000 1.298 358 I CA 0.919 62.078 61.300 -0.234 0.000 1.445 358 I CB -0.057 37.639 38.000 -0.507 0.000 1.075 358 I HN 0.343 nan 8.210 nan 0.000 0.482 359 S N 0.314 115.871 115.700 -0.238 0.000 2.440 359 S HA -0.203 4.268 4.470 0.001 0.000 0.238 359 S C 1.701 176.219 174.600 -0.137 0.000 1.010 359 S CA 0.904 58.995 58.200 -0.182 0.000 0.972 359 S CB -0.835 62.229 63.200 -0.227 0.000 0.774 359 S HN 0.439 nan 8.310 nan 0.000 0.501 360 F N 1.446 121.365 119.950 -0.051 0.000 2.269 360 F HA 0.045 4.572 4.527 0.001 0.000 0.301 360 F C 2.310 178.098 175.800 -0.021 0.000 1.082 360 F CA 0.527 58.511 58.000 -0.027 0.000 1.360 360 F CB -0.269 38.719 39.000 -0.019 0.000 1.041 360 F HN 0.112 nan 8.300 nan 0.000 0.512 361 V N -1.820 118.198 119.914 0.173 0.000 2.575 361 V HA -0.134 3.986 4.120 0.001 0.000 0.242 361 V C 1.976 178.129 176.094 0.098 0.000 1.045 361 V CA 0.921 63.321 62.300 0.167 0.000 1.065 361 V CB -0.502 31.506 31.823 0.309 0.000 0.717 361 V HN 0.081 nan 8.190 nan 0.000 0.467 362 F N 0.838 120.738 119.950 -0.085 0.000 2.293 362 F HA 0.002 4.529 4.527 0.000 0.000 0.297 362 F C 2.330 178.052 175.800 -0.129 0.000 1.089 362 F CA 0.554 58.528 58.000 -0.043 0.000 1.377 362 F CB -1.317 37.761 39.000 0.129 0.000 1.051 362 F HN 0.221 nan 8.300 nan 0.000 0.511 363 N N 1.601 120.337 118.700 0.060 0.000 2.096 363 N HA -0.262 4.478 4.740 0.001 0.000 0.195 363 N C 1.910 177.406 175.510 -0.023 0.000 1.017 363 N CA 1.858 54.913 53.050 0.008 0.000 0.870 363 N CB -0.058 38.401 38.487 -0.047 0.000 1.024 363 N HN 0.401 nan 8.380 nan 0.000 0.434 364 R N -0.845 119.562 120.500 -0.154 0.000 2.275 364 R HA 0.042 4.382 4.340 0.001 0.000 0.199 364 R C 1.853 178.148 176.300 -0.008 0.000 0.989 364 R CA 0.497 56.530 56.100 -0.112 0.000 1.016 364 R CB -0.633 29.576 30.300 -0.152 0.000 0.918 364 R HN 0.242 nan 8.270 nan 0.000 0.473 365 F N 1.781 121.789 119.950 0.098 0.000 2.146 365 F HA 0.045 4.572 4.527 0.000 0.000 0.298 365 F C -0.486 175.304 175.800 -0.017 0.000 1.096 365 F CA -0.124 57.893 58.000 0.029 0.000 1.275 365 F CB -0.943 38.104 39.000 0.079 0.000 1.008 365 F HN 0.052 nan 8.300 nan 0.000 0.480 366 P HA -0.240 nan 4.420 nan 0.000 0.216 366 P C 1.370 178.732 177.300 0.103 0.000 1.157 366 P CA 1.788 65.074 63.100 0.310 0.000 0.880 366 P CB -0.151 31.726 31.700 0.295 0.000 0.791 367 R N -0.731 119.821 120.500 0.086 0.000 2.075 367 R HA -0.034 4.306 4.340 0.001 0.000 0.232 367 R C 2.186 178.493 176.300 0.011 0.000 1.126 367 R CA 1.572 57.697 56.100 0.042 0.000 0.963 367 R CB -0.545 29.779 30.300 0.041 0.000 0.858 367 R HN 0.141 nan 8.270 nan 0.000 0.435 368 M N -0.240 119.373 119.600 0.023 0.000 2.229 368 M HA -0.121 4.359 4.480 0.001 0.000 0.264 368 M C 2.115 178.357 176.300 -0.096 0.000 1.063 368 M CA 1.083 56.383 55.300 -0.001 0.000 1.114 368 M CB 0.117 32.766 32.600 0.081 0.000 1.387 368 M HN 0.029 nan 8.290 nan 0.000 0.420 369 V N 0.199 119.988 119.914 -0.208 0.000 2.379 369 V HA -0.230 3.890 4.120 0.001 0.000 0.245 369 V C 2.424 178.407 176.094 -0.185 0.000 1.044 369 V CA 1.727 63.820 62.300 -0.346 0.000 1.036 369 V CB -0.785 30.558 31.823 -0.799 0.000 0.664 369 V HN 0.471 nan 8.190 nan 0.000 0.453 370 R N 0.355 120.792 120.500 -0.106 0.000 2.080 370 R HA -0.214 4.126 4.340 0.001 0.000 0.236 370 R C 2.030 178.304 176.300 -0.043 0.000 1.137 370 R CA 2.382 58.456 56.100 -0.044 0.000 0.943 370 R CB -0.432 29.865 30.300 -0.004 0.000 0.846 370 R HN 0.504 nan 8.270 nan 0.000 0.431 371 D N 0.536 120.912 120.400 -0.039 0.000 2.117 371 D HA -0.150 4.491 4.640 0.001 0.000 0.197 371 D C 1.938 178.211 176.300 -0.045 0.000 0.987 371 D CA 0.751 54.732 54.000 -0.031 0.000 0.829 371 D CB -0.224 40.565 40.800 -0.019 0.000 0.961 371 D HN 0.153 nan 8.370 nan 0.000 0.460 372 L N 1.097 122.280 121.223 -0.067 0.000 2.017 372 L HA -0.073 4.267 4.340 0.001 0.000 0.208 372 L C 2.370 179.192 176.870 -0.079 0.000 1.073 372 L CA 1.355 56.148 54.840 -0.079 0.000 0.745 372 L CB -1.157 40.835 42.059 -0.111 0.000 0.894 372 L HN -0.036 nan 8.230 nan 0.000 0.432 373 A N -1.001 121.769 122.820 -0.083 0.000 1.902 373 A HA -0.269 4.051 4.320 0.001 0.000 0.217 373 A C 2.446 180.002 177.584 -0.047 0.000 1.181 373 A CA 1.974 53.970 52.037 -0.068 0.000 0.623 373 A CB -0.519 18.444 19.000 -0.061 0.000 0.818 373 A HN 0.417 nan 8.150 nan 0.000 0.443 374 K N -0.431 119.946 120.400 -0.039 0.000 2.097 374 K HA -0.194 4.127 4.320 0.001 0.000 0.205 374 K C 2.086 178.669 176.600 -0.028 0.000 1.050 374 K CA 1.749 58.020 56.287 -0.027 0.000 0.938 374 K CB -0.111 32.377 32.500 -0.020 0.000 0.718 374 K HN 0.264 nan 8.250 nan 0.000 0.442 375 K N 0.673 121.052 120.400 -0.034 0.000 2.097 375 K HA -0.021 4.300 4.320 0.001 0.000 0.205 375 K C 1.471 178.049 176.600 -0.037 0.000 1.050 375 K CA 1.474 57.742 56.287 -0.032 0.000 0.938 375 K CB 0.100 32.580 32.500 -0.034 0.000 0.718 375 K HN 0.170 nan 8.250 nan 0.000 0.442 376 M N 0.649 120.221 119.600 -0.047 0.000 2.493 376 M HA 0.096 4.577 4.480 0.001 0.000 0.244 376 M C -0.154 176.121 176.300 -0.042 0.000 1.182 376 M CA -0.109 55.160 55.300 -0.052 0.000 0.981 376 M CB -0.014 32.541 32.600 -0.075 0.000 1.551 376 M HN 0.140 nan 8.290 nan 0.000 0.476 377 N N 3.089 121.769 118.700 -0.034 0.000 2.678 377 N HA -0.146 4.595 4.740 0.001 0.000 0.268 377 N C -1.228 174.267 175.510 -0.026 0.000 1.010 377 N CA 0.872 53.907 53.050 -0.026 0.000 0.784 377 N CB 0.019 38.494 38.487 -0.020 0.000 0.905 377 N HN 0.281 nan 8.380 nan 0.000 0.552 378 K N 1.630 122.012 120.400 -0.030 0.000 2.316 378 K HA 0.327 4.647 4.320 0.001 0.000 0.251 378 K C -0.388 176.200 176.600 -0.020 0.000 0.934 378 K CA -0.565 55.705 56.287 -0.028 0.000 0.802 378 K CB 1.574 34.050 32.500 -0.040 0.000 1.171 378 K HN 0.222 nan 8.250 nan 0.000 0.426 379 E N 1.301 121.494 120.200 -0.012 0.000 2.089 379 E HA 0.292 4.642 4.350 0.001 0.000 0.284 379 E C -1.122 175.478 176.600 0.001 0.000 1.023 379 E CA -0.368 56.030 56.400 -0.004 0.000 0.819 379 E CB 0.975 30.675 29.700 -0.000 0.000 1.076 379 E HN 0.132 nan 8.360 nan 0.000 0.396 380 V N 4.157 124.075 119.914 0.007 0.000 2.577 380 V HA 0.283 4.403 4.120 0.001 0.000 0.303 380 V C -0.635 175.492 176.094 0.054 0.000 1.042 380 V CA -1.104 61.209 62.300 0.022 0.000 0.872 380 V CB 1.961 33.786 31.823 0.002 0.000 0.998 380 V HN 0.552 nan 8.190 nan 0.000 0.423 381 N N 3.474 122.214 118.700 0.067 0.000 2.457 381 N HA 0.367 5.107 4.740 0.001 0.000 0.250 381 N C -1.219 174.381 175.510 0.149 0.000 0.982 381 N CA -0.325 52.776 53.050 0.085 0.000 0.941 381 N CB 0.770 39.286 38.487 0.047 0.000 1.120 381 N HN 0.495 nan 8.380 nan 0.000 0.505 382 F N 5.330 125.272 119.950 -0.013 0.000 2.411 382 F HA 0.526 5.054 4.527 0.001 0.000 0.355 382 F C -0.566 175.229 175.800 -0.008 0.000 1.117 382 F CA -1.196 56.793 58.000 -0.019 0.000 1.139 382 F CB 0.349 39.339 39.000 -0.017 0.000 1.120 382 F HN 0.368 nan 8.300 nan 0.000 0.493 383 I N 7.681 127.982 120.570 -0.448 0.000 2.389 383 I HA 0.338 4.509 4.170 0.001 0.000 0.288 383 I C -0.610 175.133 176.117 -0.624 0.000 0.999 383 I CA -0.526 60.520 61.300 -0.423 0.000 1.129 383 I CB 1.598 39.489 38.000 -0.182 0.000 1.288 383 I HN 0.455 nan 8.210 nan 0.000 0.444 384 M N 6.340 125.637 119.600 -0.504 0.000 2.227 384 M HA 0.539 5.019 4.480 0.001 0.000 0.335 384 M C -0.658 175.594 176.300 -0.080 0.000 1.053 384 M CA -0.474 54.632 55.300 -0.324 0.000 0.973 384 M CB 2.096 34.557 32.600 -0.231 0.000 1.623 384 M HN 0.491 nan 8.290 nan 0.000 0.434 385 R N 0.464 120.976 120.500 0.021 0.000 2.686 385 R HA 0.609 4.949 4.340 0.001 0.000 0.286 385 R C 0.415 176.787 176.300 0.119 0.000 0.969 385 R CA -0.441 55.688 56.100 0.049 0.000 0.898 385 R CB 1.981 32.292 30.300 0.018 0.000 1.183 385 R HN 1.002 nan 8.270 nan 0.000 0.456 386 G N 1.864 110.698 108.800 0.055 0.000 2.225 386 G HA2 -0.263 3.698 3.960 0.001 0.000 0.264 386 G HA3 -0.263 3.698 3.960 0.001 0.000 0.264 386 G C 0.661 175.539 174.900 -0.038 0.000 1.060 386 G CA 0.485 45.594 45.100 0.015 0.000 0.833 386 G HN 0.794 nan 8.290 nan 0.000 0.498 387 E N -0.142 120.045 120.200 -0.021 0.000 2.265 387 E HA -0.096 4.254 4.350 0.001 0.000 0.196 387 E C 1.099 177.597 176.600 -0.170 0.000 0.996 387 E CA 1.169 57.495 56.400 -0.124 0.000 0.832 387 E CB -0.065 29.628 29.700 -0.012 0.000 0.756 387 E HN 0.451 nan 8.360 nan 0.000 0.491 388 D N 1.267 121.596 120.400 -0.119 0.000 2.347 388 D HA -0.008 4.632 4.640 0.001 0.000 0.215 388 D C 0.002 176.219 176.300 -0.138 0.000 0.976 388 D CA 0.456 54.388 54.000 -0.114 0.000 0.884 388 D CB -0.135 40.612 40.800 -0.087 0.000 0.915 388 D HN 0.025 nan 8.370 nan 0.000 0.526 389 T N 2.401 116.852 114.554 -0.172 0.000 2.871 389 T HA 0.015 4.366 4.350 0.001 0.000 0.296 389 T C 0.514 175.138 174.700 -0.127 0.000 0.998 389 T CA 0.251 62.218 62.100 -0.220 0.000 1.162 389 T CB 0.696 69.463 68.868 -0.168 0.000 0.947 389 T HN 0.058 nan 8.240 nan 0.000 0.536 390 E N 2.656 122.809 120.200 -0.078 0.000 2.283 390 E HA 0.687 5.037 4.350 0.001 0.000 0.271 390 E C -0.019 176.706 176.600 0.209 0.000 1.031 390 E CA -0.775 55.669 56.400 0.073 0.000 0.868 390 E CB 1.480 31.223 29.700 0.071 0.000 1.094 390 E HN 0.566 nan 8.360 nan 0.000 0.401 391 L N -1.854 119.441 121.223 0.119 0.000 2.600 391 L HA 0.543 4.883 4.340 0.001 0.000 0.257 391 L C -0.497 176.342 176.870 -0.052 0.000 1.048 391 L CA -1.204 53.697 54.840 0.101 0.000 0.869 391 L CB 1.940 44.130 42.059 0.218 0.000 1.482 391 L HN 0.339 nan 8.230 nan 0.000 0.408 392 D N 1.269 121.483 120.400 -0.310 0.000 2.493 392 D HA -0.012 4.628 4.640 0.001 0.000 0.240 392 D C 1.155 177.270 176.300 -0.309 0.000 1.142 392 D CA 0.247 53.950 54.000 -0.495 0.000 0.872 392 D CB 1.302 41.436 40.800 -1.109 0.000 1.173 392 D HN 0.763 nan 8.370 nan 0.000 0.467 393 R N 1.395 121.795 120.500 -0.166 0.000 2.193 393 R HA -0.126 4.215 4.340 0.001 0.000 0.229 393 R C 1.486 177.740 176.300 -0.077 0.000 1.110 393 R CA 1.590 57.626 56.100 -0.106 0.000 0.988 393 R CB -0.635 29.601 30.300 -0.106 0.000 0.871 393 R HN 0.385 nan 8.270 nan 0.000 0.458 394 T N -2.855 111.633 114.554 -0.110 0.000 3.148 394 T HA 0.108 4.458 4.350 0.001 0.000 0.253 394 T C 1.288 176.124 174.700 0.227 0.000 1.134 394 T CA 0.161 62.265 62.100 0.008 0.000 1.051 394 T CB -0.281 68.585 68.868 -0.003 0.000 0.959 394 T HN 0.351 nan 8.240 nan 0.000 0.525 395 F N 0.186 120.147 119.950 0.019 0.000 2.656 395 F HA 0.154 4.681 4.527 0.000 0.000 0.291 395 F C 2.350 178.179 175.800 0.049 0.000 1.122 395 F CA -0.541 57.480 58.000 0.036 0.000 1.427 395 F CB 0.188 39.215 39.000 0.044 0.000 1.125 395 F HN 0.018 nan 8.300 nan 0.000 0.583 396 V N 0.802 120.851 119.914 0.225 0.000 2.231 396 V HA -0.371 3.749 4.120 0.001 0.000 0.248 396 V C 2.279 178.453 176.094 0.133 0.000 1.054 396 V CA 2.398 64.790 62.300 0.153 0.000 1.015 396 V CB -0.602 31.259 31.823 0.062 0.000 0.638 396 V HN 0.361 nan 8.190 nan 0.000 0.444 397 E N -0.289 119.969 120.200 0.097 0.000 2.077 397 E HA -0.244 4.106 4.350 0.001 0.000 0.193 397 E C 2.208 178.865 176.600 0.095 0.000 0.989 397 E CA 1.549 57.997 56.400 0.081 0.000 0.800 397 E CB -0.065 29.666 29.700 0.053 0.000 0.746 397 E HN 0.724 nan 8.360 nan 0.000 0.452 398 E N -0.015 120.245 120.200 0.101 0.000 2.152 398 E HA -0.155 4.196 4.350 0.001 0.000 0.192 398 E C 1.942 178.590 176.600 0.081 0.000 0.983 398 E CA 0.602 57.049 56.400 0.079 0.000 0.818 398 E CB 0.032 29.770 29.700 0.063 0.000 0.758 398 E HN 0.248 nan 8.360 nan 0.000 0.467 399 I N 0.658 121.294 120.570 0.111 0.000 3.251 399 I HA 0.024 4.194 4.170 0.001 0.000 0.277 399 I C 1.884 178.124 176.117 0.204 0.000 1.268 399 I CA 0.498 61.875 61.300 0.127 0.000 1.449 399 I CB -0.066 38.017 38.000 0.138 0.000 1.083 399 I HN 0.001 nan 8.210 nan 0.000 0.464 400 G N 0.107 109.037 108.800 0.217 0.000 2.453 400 G HA2 -0.204 3.756 3.960 0.001 0.000 0.215 400 G HA3 -0.204 3.756 3.960 0.001 0.000 0.215 400 G C 1.515 176.601 174.900 0.310 0.000 1.201 400 G CA 0.557 45.833 45.100 0.294 0.000 0.784 400 G HN 0.333 nan 8.290 nan 0.000 0.545 401 E N 0.998 121.317 120.200 0.198 0.000 2.077 401 E HA -0.070 4.280 4.350 0.001 0.000 0.193 401 E C 0.528 177.222 176.600 0.158 0.000 0.989 401 E CA 1.137 57.639 56.400 0.169 0.000 0.800 401 E CB -1.270 28.495 29.700 0.108 0.000 0.746 401 E HN 0.314 nan 8.360 nan 0.000 0.452 402 P HA -0.114 nan 4.420 nan 0.000 0.215 402 P C 1.679 179.057 177.300 0.129 0.000 1.153 402 P CA 0.997 64.170 63.100 0.121 0.000 0.853 402 P CB -0.059 31.692 31.700 0.085 0.000 0.788 403 L N -1.635 119.665 121.223 0.128 0.000 2.056 403 L HA -0.155 4.186 4.340 0.001 0.000 0.207 403 L C 2.350 179.105 176.870 -0.192 0.000 1.078 403 L CA 0.905 55.752 54.840 0.012 0.000 0.749 403 L CB -1.002 41.126 42.059 0.114 0.000 0.901 403 L HN 0.006 nan 8.230 nan 0.000 0.433 404 L N -0.348 120.822 121.223 -0.087 0.000 2.042 404 L HA -0.284 4.057 4.340 0.001 0.000 0.210 404 L C 2.544 179.362 176.870 -0.087 0.000 1.076 404 L CA 1.965 56.709 54.840 -0.160 0.000 0.749 404 L CB -0.707 41.447 42.059 0.158 0.000 0.893 404 L HN 0.246 nan 8.230 nan 0.000 0.432 405 H N -0.896 118.144 119.070 -0.050 0.000 2.387 405 H HA -0.113 4.444 4.556 0.001 0.000 0.299 405 H C 2.039 177.347 175.328 -0.035 0.000 1.090 405 H CA 2.191 58.227 56.048 -0.021 0.000 1.332 405 H CB -0.127 29.649 29.762 0.023 0.000 1.386 405 H HN 0.409 nan 8.280 nan 0.000 0.516 406 L N -0.435 120.739 121.223 -0.082 0.000 2.093 406 L HA -0.133 4.207 4.340 0.001 0.000 0.208 406 L C 2.370 179.133 176.870 -0.177 0.000 1.085 406 L CA 0.773 55.544 54.840 -0.114 0.000 0.755 406 L CB -0.354 41.681 42.059 -0.039 0.000 0.904 406 L HN 0.304 nan 8.230 nan 0.000 0.435 407 L N -0.453 120.623 121.223 -0.244 0.000 2.056 407 L HA -0.190 4.150 4.340 0.001 0.000 0.207 407 L C 2.841 179.563 176.870 -0.247 0.000 1.078 407 L CA 1.151 55.821 54.840 -0.284 0.000 0.749 407 L CB -0.522 41.255 42.059 -0.469 0.000 0.901 407 L HN 0.262 nan 8.230 nan 0.000 0.433 408 R N 0.404 120.758 120.500 -0.244 0.000 2.081 408 R HA -0.171 4.169 4.340 0.001 0.000 0.235 408 R C 2.127 178.293 176.300 -0.223 0.000 1.131 408 R CA 1.646 57.616 56.100 -0.217 0.000 0.960 408 R CB -0.099 30.092 30.300 -0.181 0.000 0.856 408 R HN 0.349 nan 8.270 nan 0.000 0.436 409 N N 0.594 119.144 118.700 -0.250 0.000 2.104 409 N HA -0.152 4.588 4.740 0.001 0.000 0.190 409 N C 1.562 177.033 175.510 -0.065 0.000 1.024 409 N CA 1.578 54.556 53.050 -0.119 0.000 0.853 409 N CB -0.383 38.039 38.487 -0.108 0.000 1.008 409 N HN 0.348 nan 8.380 nan 0.000 0.424 410 A N 1.028 123.793 122.820 -0.093 0.000 1.877 410 A HA -0.066 4.254 4.320 0.001 0.000 0.216 410 A C 2.327 179.867 177.584 -0.074 0.000 1.186 410 A CA 0.993 52.994 52.037 -0.061 0.000 0.620 410 A CB -0.642 18.320 19.000 -0.062 0.000 0.822 410 A HN 0.233 nan 8.150 nan 0.000 0.443 411 I N -0.526 119.974 120.570 -0.117 0.000 2.252 411 I HA -0.191 3.979 4.170 0.001 0.000 0.245 411 I C 2.324 178.359 176.117 -0.136 0.000 1.102 411 I CA 1.704 62.932 61.300 -0.119 0.000 1.385 411 I CB -0.351 37.562 38.000 -0.145 0.000 1.064 411 I HN 0.329 nan 8.210 nan 0.000 0.414 412 D N 0.225 120.501 120.400 -0.206 0.000 2.085 412 D HA -0.171 4.469 4.640 0.001 0.000 0.199 412 D C 2.200 178.299 176.300 -0.334 0.000 0.981 412 D CA 1.649 55.454 54.000 -0.324 0.000 0.834 412 D CB -0.019 40.473 40.800 -0.514 0.000 0.992 412 D HN 0.315 nan 8.370 nan 0.000 0.457 413 H N -1.127 117.913 119.070 -0.050 0.000 2.520 413 H HA 0.274 4.830 4.556 0.000 0.000 0.279 413 H C 1.809 177.118 175.328 -0.030 0.000 0.990 413 H CA 0.941 56.968 56.048 -0.035 0.000 1.288 413 H CB 0.117 29.859 29.762 -0.032 0.000 1.446 413 H HN 0.219 nan 8.280 nan 0.000 0.538 414 G N 2.104 110.940 108.800 0.060 0.000 2.610 414 G HA2 0.008 3.968 3.960 0.001 0.000 0.215 414 G HA3 0.008 3.968 3.960 0.001 0.000 0.215 414 G C 0.744 175.649 174.900 0.008 0.000 1.243 414 G CA -0.184 44.934 45.100 0.029 0.000 0.847 414 G HN 0.037 nan 8.290 nan 0.000 0.560 415 I N 2.572 123.137 120.570 -0.009 0.000 2.742 415 I HA 0.116 4.286 4.170 0.001 0.000 0.287 415 I C -0.038 176.072 176.117 -0.012 0.000 1.186 415 I CA -0.361 60.933 61.300 -0.011 0.000 1.417 415 I CB 0.009 37.999 38.000 -0.018 0.000 1.377 415 I HN 0.298 nan 8.210 nan 0.000 0.556 416 E N 8.085 128.282 120.200 -0.005 0.000 2.314 416 E HA 0.387 4.737 4.350 0.001 0.000 0.262 416 E C -2.280 174.315 176.600 -0.008 0.000 1.093 416 E CA -1.563 54.834 56.400 -0.005 0.000 0.908 416 E CB -0.021 29.680 29.700 0.001 0.000 1.091 416 E HN 0.368 nan 8.360 nan 0.000 0.425 417 P HA -0.066 nan 4.420 nan 0.000 0.269 417 P C 0.343 177.639 177.300 -0.006 0.000 1.215 417 P CA -0.107 62.988 63.100 -0.009 0.000 0.780 417 P CB 0.627 32.322 31.700 -0.009 0.000 0.898 418 K N 2.448 122.845 120.400 -0.005 0.000 2.059 418 K HA -0.316 4.004 4.320 0.001 0.000 0.212 418 K C 2.063 178.662 176.600 -0.002 0.000 1.050 418 K CA 2.465 58.750 56.287 -0.003 0.000 0.927 418 K CB -0.531 31.967 32.500 -0.002 0.000 0.714 418 K HN 0.488 nan 8.250 nan 0.000 0.447 419 E N 1.181 121.380 120.200 -0.002 0.000 2.085 419 E HA -0.270 4.080 4.350 0.001 0.000 0.194 419 E C 1.751 178.350 176.600 -0.001 0.000 0.994 419 E CA 1.802 58.201 56.400 -0.002 0.000 0.801 419 E CB -0.677 29.022 29.700 -0.002 0.000 0.743 419 E HN 0.713 nan 8.360 nan 0.000 0.453 420 E N -0.555 119.644 120.200 -0.001 0.000 2.107 420 E HA -0.142 4.208 4.350 0.001 0.000 0.191 420 E C 2.437 179.037 176.600 0.001 0.000 0.982 420 E CA 0.692 57.092 56.400 0.000 0.000 0.809 420 E CB -0.014 29.686 29.700 0.000 0.000 0.756 420 E HN 0.478 nan 8.360 nan 0.000 0.459 421 R N 0.063 120.564 120.500 0.000 0.000 2.115 421 R HA -0.027 4.313 4.340 0.001 0.000 0.226 421 R C 2.394 178.695 176.300 0.001 0.000 1.100 421 R CA 1.030 57.131 56.100 0.001 0.000 0.980 421 R CB -0.120 30.181 30.300 0.001 0.000 0.875 421 R HN 0.281 nan 8.270 nan 0.000 0.445 422 I N 0.528 121.099 120.570 0.001 0.000 2.315 422 I HA -0.206 3.964 4.170 0.001 0.000 0.248 422 I C 2.536 178.653 176.117 0.001 0.000 1.117 422 I CA 0.999 62.299 61.300 0.001 0.000 1.404 422 I CB -0.379 37.621 38.000 0.001 0.000 1.071 422 I HN 0.173 nan 8.210 nan 0.000 0.419 423 A N 0.993 123.814 122.820 0.001 0.000 1.933 423 A HA -0.194 4.126 4.320 0.001 0.000 0.218 423 A C 2.190 179.775 177.584 0.001 0.000 1.175 423 A CA 1.458 53.496 52.037 0.001 0.000 0.628 423 A CB -0.389 18.611 19.000 0.001 0.000 0.814 423 A HN 0.338 nan 8.150 nan 0.000 0.444 424 K N -1.206 119.195 120.400 0.002 0.000 2.525 424 K HA 0.172 4.492 4.320 0.001 0.000 0.192 424 K C 0.918 177.519 176.600 0.002 0.000 1.029 424 K CA 0.446 56.734 56.287 0.002 0.000 1.029 424 K CB -0.175 32.326 32.500 0.002 0.000 0.814 424 K HN 0.685 nan 8.250 nan 0.000 0.503 425 G N 2.300 111.101 108.800 0.002 0.000 2.198 425 G HA2 -0.274 3.686 3.960 0.001 0.000 0.257 425 G HA3 -0.274 3.686 3.960 0.001 0.000 0.257 425 G C -0.288 174.614 174.900 0.002 0.000 1.042 425 G CA 0.164 45.265 45.100 0.002 0.000 0.791 425 G HN 0.224 nan 8.290 nan 0.000 0.502 426 K N -0.222 120.179 120.400 0.002 0.000 2.211 426 K HA 0.508 4.828 4.320 0.001 0.000 0.237 426 K C -2.451 174.150 176.600 0.003 0.000 1.002 426 K CA -2.096 54.193 56.287 0.003 0.000 0.885 426 K CB 1.261 33.763 32.500 0.003 0.000 1.136 426 K HN -0.051 nan 8.250 nan 0.000 0.448 427 P HA 0.022 nan 4.420 nan 0.000 0.268 427 P C -2.173 175.129 177.300 0.004 0.000 1.205 427 P CA -0.935 62.167 63.100 0.004 0.000 0.771 427 P CB 0.215 31.918 31.700 0.005 0.000 0.858 428 P HA -0.125 nan 4.420 nan 0.000 0.215 428 P C 0.208 177.510 177.300 0.003 0.000 1.157 428 P CA 1.354 64.456 63.100 0.003 0.000 0.874 428 P CB -0.016 31.686 31.700 0.003 0.000 0.790 429 I N -0.436 120.138 120.570 0.006 0.000 2.395 429 I HA 0.232 4.402 4.170 0.001 0.000 0.289 429 I C 1.247 177.370 176.117 0.010 0.000 1.023 429 I CA -0.742 60.562 61.300 0.008 0.000 1.350 429 I CB 0.901 38.908 38.000 0.011 0.000 1.409 429 I HN -0.105 nan 8.210 nan 0.000 0.507 430 G N 3.858 112.664 108.800 0.010 0.000 2.539 430 G HA2 0.428 4.388 3.960 0.001 0.000 0.258 430 G HA3 0.428 4.388 3.960 0.001 0.000 0.258 430 G C -0.473 174.440 174.900 0.022 0.000 1.202 430 G CA -0.175 44.932 45.100 0.012 0.000 0.851 430 G HN 0.529 nan 8.290 nan 0.000 0.556 431 T N 1.431 116.000 114.554 0.024 0.000 2.792 431 T HA 0.455 4.805 4.350 0.001 0.000 0.280 431 T C -0.523 174.205 174.700 0.046 0.000 0.990 431 T CA -0.303 61.817 62.100 0.034 0.000 0.960 431 T CB 1.171 70.050 68.868 0.019 0.000 0.939 431 T HN 0.293 nan 8.240 nan 0.000 0.439 432 L N 5.182 126.458 121.223 0.090 0.000 2.343 432 L HA 0.623 4.963 4.340 0.001 0.000 0.278 432 L C -1.263 175.681 176.870 0.125 0.000 0.996 432 L CA -0.823 54.096 54.840 0.131 0.000 0.831 432 L CB 0.807 42.992 42.059 0.209 0.000 1.232 432 L HN 0.644 nan 8.230 nan 0.000 0.413 433 I N 5.519 126.114 120.570 0.041 0.000 2.389 433 I HA 0.298 4.468 4.170 0.001 0.000 0.288 433 I C -0.803 175.285 176.117 -0.049 0.000 0.999 433 I CA -0.715 60.555 61.300 -0.050 0.000 1.129 433 I CB 2.072 40.049 38.000 -0.038 0.000 1.288 433 I HN 0.377 nan 8.210 nan 0.000 0.444 434 L N 7.508 128.638 121.223 -0.154 0.000 2.298 434 L HA 0.640 4.980 4.340 0.001 0.000 0.284 434 L C -0.106 176.719 176.870 -0.074 0.000 1.013 434 L CA 0.252 55.002 54.840 -0.149 0.000 0.824 434 L CB 1.318 43.207 42.059 -0.283 0.000 1.221 434 L HN 0.716 nan 8.230 nan 0.000 0.418 435 S N 3.772 119.511 115.700 0.066 0.000 2.599 435 S HA 1.022 5.492 4.470 0.001 0.000 0.287 435 S C -0.777 173.996 174.600 0.288 0.000 1.105 435 S CA -0.254 58.051 58.200 0.175 0.000 0.899 435 S CB 1.867 65.119 63.200 0.086 0.000 1.100 435 S HN 1.165 nan 8.310 nan 0.000 0.482 436 A N 1.468 124.446 122.820 0.264 0.000 2.515 436 A HA 0.998 5.318 4.320 0.001 0.000 0.298 436 A C -0.489 177.153 177.584 0.096 0.000 1.059 436 A CA -1.077 51.077 52.037 0.194 0.000 0.698 436 A CB 1.472 20.543 19.000 0.117 0.000 1.289 436 A HN 1.369 nan 8.150 nan 0.000 0.404 437 R N 0.787 121.349 120.500 0.105 0.000 2.741 437 R HA 0.468 4.808 4.340 0.001 0.000 0.276 437 R C -1.622 174.800 176.300 0.203 0.000 1.028 437 R CA -0.893 55.256 56.100 0.081 0.000 0.865 437 R CB 0.699 31.040 30.300 0.068 0.000 1.268 437 R HN 0.753 nan 8.270 nan 0.000 0.475 438 H N -0.036 119.050 119.070 0.027 0.000 2.488 438 H HA 0.246 4.802 4.556 0.000 0.000 0.322 438 H C -0.962 174.381 175.328 0.024 0.000 1.078 438 H CA -0.645 55.419 56.048 0.026 0.000 1.260 438 H CB 1.976 31.749 29.762 0.018 0.000 1.425 438 H HN 0.518 nan 8.280 nan 0.000 0.471 439 E N 3.745 124.016 120.200 0.117 0.000 2.518 439 E HA 0.313 4.664 4.350 0.001 0.000 0.240 439 E C 0.212 176.830 176.600 0.029 0.000 0.996 439 E CA -0.091 56.349 56.400 0.066 0.000 0.768 439 E CB 0.366 30.099 29.700 0.056 0.000 1.329 439 E HN 1.013 nan 8.360 nan 0.000 0.408 440 G N 3.999 112.812 108.800 0.023 0.000 2.509 440 G HA2 -0.358 3.603 3.960 0.001 0.000 0.259 440 G HA3 -0.358 3.603 3.960 0.001 0.000 0.259 440 G C 0.437 175.317 174.900 -0.033 0.000 1.169 440 G CA 0.167 45.267 45.100 0.000 0.000 0.953 440 G HN 0.546 nan 8.290 nan 0.000 0.563 441 N N 2.365 121.043 118.700 -0.036 0.000 2.362 441 N HA 0.226 4.966 4.740 0.001 0.000 0.211 441 N C -0.121 175.347 175.510 -0.070 0.000 1.170 441 N CA 0.253 53.267 53.050 -0.059 0.000 0.828 441 N CB -0.039 38.428 38.487 -0.034 0.000 1.034 441 N HN 0.436 nan 8.380 nan 0.000 0.475 442 N N -0.974 117.686 118.700 -0.068 0.000 2.321 442 N HA 0.314 5.054 4.740 0.001 0.000 0.290 442 N C -1.214 174.274 175.510 -0.036 0.000 1.212 442 N CA -0.509 52.517 53.050 -0.040 0.000 0.767 442 N CB 2.195 40.682 38.487 0.001 0.000 1.494 442 N HN -0.319 nan 8.380 nan 0.000 0.479 443 V N 1.457 121.388 119.914 0.028 0.000 2.407 443 V HA 0.332 4.453 4.120 0.001 0.000 0.278 443 V C 0.016 176.179 176.094 0.115 0.000 1.037 443 V CA -0.625 61.749 62.300 0.123 0.000 0.900 443 V CB 1.417 33.347 31.823 0.179 0.000 0.983 443 V HN 0.323 nan 8.190 nan 0.000 0.459 444 V N 6.974 126.967 119.914 0.131 0.000 2.417 444 V HA 0.530 4.650 4.120 0.001 0.000 0.291 444 V C -0.172 176.002 176.094 0.133 0.000 1.024 444 V CA -0.366 61.998 62.300 0.106 0.000 0.861 444 V CB 1.611 33.486 31.823 0.087 0.000 0.985 444 V HN 0.670 nan 8.190 nan 0.000 0.436 445 I N 4.392 125.041 120.570 0.133 0.000 2.436 445 I HA 0.542 4.712 4.170 0.001 0.000 0.289 445 I C -0.247 175.945 176.117 0.125 0.000 1.010 445 I CA -0.443 60.964 61.300 0.178 0.000 1.098 445 I CB 2.113 40.249 38.000 0.227 0.000 1.266 445 I HN 0.587 nan 8.210 nan 0.000 0.434 446 E N 4.840 125.109 120.200 0.114 0.000 2.238 446 E HA 0.644 4.995 4.350 0.001 0.000 0.267 446 E C -1.417 175.208 176.600 0.042 0.000 0.887 446 E CA -0.815 55.627 56.400 0.069 0.000 0.769 446 E CB 3.318 33.053 29.700 0.057 0.000 1.187 446 E HN 0.219 nan 8.360 nan 0.000 0.416 447 V N 2.441 122.370 119.914 0.026 0.000 2.409 447 V HA 0.315 4.436 4.120 0.001 0.000 0.290 447 V C -0.641 175.460 176.094 0.011 0.000 1.017 447 V CA -0.587 61.715 62.300 0.003 0.000 0.841 447 V CB 1.459 33.271 31.823 -0.018 0.000 1.003 447 V HN 0.668 nan 8.190 nan 0.000 0.426 448 E N 3.728 123.935 120.200 0.012 0.000 2.272 448 E HA 0.638 4.988 4.350 0.001 0.000 0.269 448 E C -1.614 174.996 176.600 0.015 0.000 0.877 448 E CA -0.622 55.786 56.400 0.013 0.000 0.755 448 E CB 2.379 32.087 29.700 0.013 0.000 1.192 448 E HN 0.893 nan 8.360 nan 0.000 0.422 449 D N 1.613 122.020 120.400 0.011 0.000 2.490 449 D HA 0.233 4.873 4.640 0.001 0.000 0.232 449 D C -0.654 175.651 176.300 0.010 0.000 1.053 449 D CA -0.726 53.281 54.000 0.013 0.000 0.914 449 D CB 1.408 42.211 40.800 0.006 0.000 1.431 449 D HN 0.327 nan 8.370 nan 0.000 0.483 450 D N 0.379 120.785 120.400 0.010 0.000 2.895 450 D HA 0.252 4.892 4.640 0.001 0.000 0.258 450 D C 0.650 176.953 176.300 0.007 0.000 1.311 450 D CA -0.647 53.358 54.000 0.008 0.000 0.843 450 D CB 0.027 40.832 40.800 0.008 0.000 1.055 450 D HN 0.460 nan 8.370 nan 0.000 0.486 451 G N 0.876 109.680 108.800 0.006 0.000 2.531 451 G HA2 0.130 4.090 3.960 0.001 0.000 0.253 451 G HA3 0.130 4.090 3.960 0.001 0.000 0.253 451 G C 1.003 175.908 174.900 0.008 0.000 1.439 451 G CA -0.737 44.367 45.100 0.007 0.000 1.056 451 G HN 0.268 nan 8.290 nan 0.000 0.555 452 R N -0.634 119.873 120.500 0.011 0.000 2.307 452 R HA 0.309 4.649 4.340 0.001 0.000 0.199 452 R C 0.984 177.289 176.300 0.009 0.000 1.000 452 R CA 0.627 56.733 56.100 0.011 0.000 1.023 452 R CB -0.660 29.649 30.300 0.014 0.000 0.908 452 R HN 1.326 nan 8.270 nan 0.000 0.473 453 G N 1.406 110.212 108.800 0.009 0.000 2.758 453 G HA2 -0.205 3.755 3.960 0.001 0.000 0.686 453 G HA3 -0.205 3.755 3.960 0.001 0.000 0.686 453 G C -0.456 174.444 174.900 0.000 0.000 1.389 453 G CA -0.471 44.630 45.100 0.003 0.000 0.845 453 G HN 0.200 nan 8.290 nan 0.000 0.572 454 I N 0.835 121.399 120.570 -0.011 0.000 2.556 454 I HA 0.087 4.257 4.170 0.001 0.000 0.284 454 I C 0.549 176.656 176.117 -0.017 0.000 1.114 454 I CA -0.068 61.218 61.300 -0.023 0.000 1.418 454 I CB 0.870 38.846 38.000 -0.041 0.000 1.394 454 I HN 0.510 nan 8.210 nan 0.000 0.552 455 D N 6.780 127.169 120.400 -0.017 0.000 2.383 455 D HA 0.036 4.676 4.640 0.001 0.000 0.245 455 D C 0.874 177.174 176.300 0.000 0.000 1.263 455 D CA 0.104 54.100 54.000 -0.007 0.000 0.936 455 D CB 0.666 41.461 40.800 -0.008 0.000 1.053 455 D HN 0.395 nan 8.370 nan 0.000 0.507 456 K N 2.217 122.619 120.400 0.002 0.000 2.211 456 K HA -0.127 4.193 4.320 0.001 0.000 0.203 456 K C 1.586 178.202 176.600 0.027 0.000 1.050 456 K CA 0.668 56.964 56.287 0.014 0.000 0.945 456 K CB 0.358 32.862 32.500 0.007 0.000 0.732 456 K HN 0.433 nan 8.250 nan 0.000 0.451 457 E N 1.155 121.365 120.200 0.017 0.000 2.106 457 E HA -0.153 4.197 4.350 0.001 0.000 0.192 457 E C 1.997 178.606 176.600 0.015 0.000 0.984 457 E CA 0.892 57.301 56.400 0.016 0.000 0.806 457 E CB 0.269 29.974 29.700 0.008 0.000 0.750 457 E HN 0.026 nan 8.360 nan 0.000 0.458 458 K N 0.680 121.089 120.400 0.014 0.000 2.097 458 K HA -0.105 4.215 4.320 0.001 0.000 0.205 458 K C 2.049 178.675 176.600 0.043 0.000 1.050 458 K CA 0.841 57.135 56.287 0.012 0.000 0.938 458 K CB -0.152 32.348 32.500 0.000 0.000 0.718 458 K HN 0.235 nan 8.250 nan 0.000 0.442 459 I N 0.857 121.474 120.570 0.079 0.000 2.179 459 I HA -0.300 3.871 4.170 0.001 0.000 0.242 459 I C 2.335 178.525 176.117 0.122 0.000 1.088 459 I CA 1.073 62.480 61.300 0.178 0.000 1.357 459 I CB -0.244 37.830 38.000 0.124 0.000 1.051 459 I HN 0.083 nan 8.210 nan 0.000 0.409 460 I N 0.515 121.119 120.570 0.056 0.000 2.163 460 I HA -0.305 3.865 4.170 0.001 0.000 0.243 460 I C 2.769 178.854 176.117 -0.054 0.000 1.085 460 I CA 1.487 62.780 61.300 -0.011 0.000 1.347 460 I CB -0.428 37.589 38.000 0.027 0.000 1.044 460 I HN 0.176 nan 8.210 nan 0.000 0.408 461 R N 0.799 121.284 120.500 -0.025 0.000 2.091 461 R HA -0.190 4.150 4.340 0.001 0.000 0.238 461 R C 2.322 178.580 176.300 -0.070 0.000 1.136 461 R CA 1.435 57.510 56.100 -0.043 0.000 0.959 461 R CB -0.297 29.985 30.300 -0.031 0.000 0.856 461 R HN 0.356 nan 8.270 nan 0.000 0.437 462 K N 0.255 120.619 120.400 -0.061 0.000 2.057 462 K HA -0.077 4.243 4.320 0.001 0.000 0.207 462 K C 2.210 178.724 176.600 -0.143 0.000 1.049 462 K CA 1.281 57.481 56.287 -0.145 0.000 0.931 462 K CB -0.150 32.206 32.500 -0.240 0.000 0.714 462 K HN 0.154 nan 8.250 nan 0.000 0.440 463 A N 1.491 124.267 122.820 -0.073 0.000 1.883 463 A HA -0.183 4.138 4.320 0.001 0.000 0.217 463 A C 2.112 179.557 177.584 -0.232 0.000 1.186 463 A CA 1.434 53.319 52.037 -0.253 0.000 0.624 463 A CB -0.638 17.785 19.000 -0.962 0.000 0.822 463 A HN 0.193 nan 8.150 nan 0.000 0.444 464 I N -0.769 119.691 120.570 -0.183 0.000 2.226 464 I HA -0.253 3.917 4.170 0.001 0.000 0.245 464 I C 2.588 178.651 176.117 -0.091 0.000 1.100 464 I CA 1.750 62.980 61.300 -0.116 0.000 1.374 464 I CB -0.350 37.601 38.000 -0.081 0.000 1.057 464 I HN 0.543 nan 8.210 nan 0.000 0.413 465 E N 1.648 121.790 120.200 -0.097 0.000 2.118 465 E HA -0.238 4.113 4.350 0.001 0.000 0.195 465 E C 1.570 178.117 176.600 -0.088 0.000 0.992 465 E CA 1.228 57.574 56.400 -0.089 0.000 0.804 465 E CB 0.115 29.751 29.700 -0.106 0.000 0.741 465 E HN 0.425 nan 8.360 nan 0.000 0.458 466 K N -0.617 119.720 120.400 -0.105 0.000 2.476 466 K HA 0.084 4.404 4.320 0.001 0.000 0.196 466 K C 0.816 177.391 176.600 -0.042 0.000 1.025 466 K CA 0.448 56.688 56.287 -0.080 0.000 1.138 466 K CB 0.458 32.902 32.500 -0.094 0.000 0.860 466 K HN 0.308 nan 8.250 nan 0.000 0.515 467 G N 1.713 110.485 108.800 -0.046 0.000 2.179 467 G HA2 -0.278 3.682 3.960 0.001 0.000 0.257 467 G HA3 -0.278 3.682 3.960 0.001 0.000 0.257 467 G C 0.640 175.535 174.900 -0.009 0.000 1.010 467 G CA 0.180 45.265 45.100 -0.025 0.000 0.736 467 G HN 0.337 nan 8.290 nan 0.000 0.513 468 L N -1.264 119.943 121.223 -0.028 0.000 2.341 468 L HA 0.518 4.858 4.340 0.001 0.000 0.214 468 L C 1.382 178.270 176.870 0.029 0.000 1.115 468 L CA 0.700 55.549 54.840 0.014 0.000 0.820 468 L CB 0.192 42.246 42.059 -0.007 0.000 0.944 468 L HN 0.476 nan 8.230 nan 0.000 0.452 469 I N -1.867 118.679 120.570 -0.040 0.000 2.984 469 I HA 0.204 4.374 4.170 0.001 0.000 0.303 469 I C -1.565 174.544 176.117 -0.013 0.000 1.381 469 I CA -0.772 60.534 61.300 0.009 0.000 0.988 469 I CB 2.776 40.793 38.000 0.027 0.000 1.307 469 I HN -0.215 nan 8.210 nan 0.000 0.460 470 D N 2.799 123.207 120.400 0.013 0.000 2.294 470 D HA 0.117 4.757 4.640 0.001 0.000 0.250 470 D C 0.560 176.862 176.300 0.004 0.000 1.058 470 D CA -0.067 53.936 54.000 0.005 0.000 0.950 470 D CB 2.026 42.834 40.800 0.014 0.000 1.158 470 D HN 0.664 nan 8.370 nan 0.000 0.453 471 E N 0.504 120.703 120.200 -0.002 0.000 2.150 471 E HA -0.189 4.162 4.350 0.001 0.000 0.193 471 E C 1.531 178.137 176.600 0.010 0.000 0.985 471 E CA 1.846 58.246 56.400 -0.000 0.000 0.814 471 E CB -0.383 29.314 29.700 -0.005 0.000 0.752 471 E HN 0.303 nan 8.360 nan 0.000 0.466 472 S N -0.246 115.461 115.700 0.011 0.000 2.419 472 S HA -0.067 4.403 4.470 0.001 0.000 0.233 472 S C 1.891 176.505 174.600 0.022 0.000 1.016 472 S CA 0.833 59.042 58.200 0.014 0.000 0.974 472 S CB -0.171 63.036 63.200 0.012 0.000 0.786 472 S HN 0.073 nan 8.310 nan 0.000 0.492 473 K N 1.086 121.505 120.400 0.031 0.000 2.361 473 K HA 0.360 4.681 4.320 0.001 0.000 0.196 473 K C 2.094 178.730 176.600 0.060 0.000 1.039 473 K CA 0.744 57.058 56.287 0.046 0.000 1.001 473 K CB -0.332 32.203 32.500 0.059 0.000 0.795 473 K HN 0.457 nan 8.250 nan 0.000 0.495 474 A N 0.935 123.787 122.820 0.054 0.000 1.968 474 A HA -0.030 4.291 4.320 0.001 0.000 0.217 474 A C 2.277 179.891 177.584 0.050 0.000 1.169 474 A CA 1.596 53.672 52.037 0.065 0.000 0.638 474 A CB -0.374 18.650 19.000 0.041 0.000 0.812 474 A HN 0.256 nan 8.150 nan 0.000 0.446 475 A N -0.119 122.720 122.820 0.033 0.000 1.940 475 A HA -0.127 4.193 4.320 0.001 0.000 0.219 475 A C 2.242 179.840 177.584 0.023 0.000 1.176 475 A CA 2.390 54.441 52.037 0.024 0.000 0.631 475 A CB -1.100 17.910 19.000 0.017 0.000 0.814 475 A HN 0.812 nan 8.150 nan 0.000 0.446 476 T N -2.539 112.030 114.554 0.026 0.000 3.086 476 T HA 0.461 4.811 4.350 0.001 0.000 0.250 476 T C 0.438 175.149 174.700 0.018 0.000 1.074 476 T CA -0.397 61.714 62.100 0.019 0.000 0.988 476 T CB -0.560 68.316 68.868 0.015 0.000 0.988 476 T HN 0.212 nan 8.240 nan 0.000 0.530 477 L N 3.460 124.702 121.223 0.032 0.000 2.514 477 L HA 0.218 4.558 4.340 0.001 0.000 0.280 477 L C 1.123 177.994 176.870 0.001 0.000 1.223 477 L CA -0.455 54.399 54.840 0.025 0.000 0.864 477 L CB 0.246 42.348 42.059 0.072 0.000 1.118 477 L HN 0.390 nan 8.230 nan 0.000 0.494 478 S N 0.465 116.149 115.700 -0.025 0.000 2.669 478 S HA 0.152 4.623 4.470 0.001 0.000 0.270 478 S C 0.614 175.189 174.600 -0.042 0.000 1.225 478 S CA -0.878 57.304 58.200 -0.031 0.000 0.991 478 S CB 1.281 64.457 63.200 -0.040 0.000 0.987 478 S HN 0.596 nan 8.310 nan 0.000 0.552 479 D N 0.434 120.812 120.400 -0.037 0.000 2.144 479 D HA -0.108 4.533 4.640 0.001 0.000 0.199 479 D C 1.966 178.220 176.300 -0.077 0.000 0.984 479 D CA 1.196 55.170 54.000 -0.044 0.000 0.834 479 D CB -0.172 40.607 40.800 -0.034 0.000 0.955 479 D HN 0.508 nan 8.370 nan 0.000 0.465 480 Q N 0.702 120.454 119.800 -0.079 0.000 2.124 480 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 480 Q C 2.039 177.937 176.000 -0.170 0.000 0.977 480 Q CA 0.892 56.634 55.803 -0.101 0.000 0.850 480 Q CB -0.173 28.524 28.738 -0.068 0.000 0.901 480 Q HN 0.508 nan 8.270 nan 0.000 0.429 481 E N 0.086 120.176 120.200 -0.183 0.000 2.106 481 E HA -0.109 4.241 4.350 0.001 0.000 0.192 481 E C 2.068 178.373 176.600 -0.493 0.000 0.984 481 E CA 0.576 56.788 56.400 -0.313 0.000 0.806 481 E CB 0.001 29.564 29.700 -0.227 0.000 0.750 481 E HN 0.313 nan 8.360 nan 0.000 0.458 482 I N 0.799 121.224 120.570 -0.242 0.000 2.163 482 I HA -0.268 3.903 4.170 0.001 0.000 0.240 482 I C 2.264 178.287 176.117 -0.157 0.000 1.081 482 I CA 0.952 62.204 61.300 -0.080 0.000 1.353 482 I CB -0.205 37.811 38.000 0.027 0.000 1.054 482 I HN 0.119 nan 8.210 nan 0.000 0.407 483 L N 0.455 121.555 121.223 -0.206 0.000 2.187 483 L HA -0.223 4.118 4.340 0.001 0.000 0.213 483 L C 1.930 178.505 176.870 -0.492 0.000 1.100 483 L CA 1.363 56.029 54.840 -0.291 0.000 0.765 483 L CB -0.828 41.090 42.059 -0.236 0.000 0.904 483 L HN 0.320 nan 8.230 nan 0.000 0.437 484 N N -0.229 118.195 118.700 -0.461 0.000 2.381 484 N HA -0.117 4.623 4.740 0.001 0.000 0.182 484 N C 1.622 176.855 175.510 -0.462 0.000 1.025 484 N CA 0.887 53.660 53.050 -0.461 0.000 0.888 484 N CB -0.192 38.122 38.487 -0.289 0.000 0.965 484 N HN 0.218 nan 8.380 nan 0.000 0.438 485 F N -0.219 119.471 119.950 -0.432 0.000 2.216 485 F HA -0.126 4.401 4.527 0.000 0.000 0.300 485 F C 1.632 176.860 175.800 -0.954 0.000 1.085 485 F CA 0.135 57.793 58.000 -0.570 0.000 1.326 485 F CB -0.027 38.605 39.000 -0.613 0.000 1.027 485 F HN 0.062 nan 8.300 nan 0.000 0.497 486 L N -0.945 119.802 121.223 -0.794 0.000 2.187 486 L HA -0.212 4.128 4.340 0.001 0.000 0.213 486 L C 1.676 178.394 176.870 -0.254 0.000 1.100 486 L CA 1.736 56.168 54.840 -0.680 0.000 0.765 486 L CB -1.006 40.700 42.059 -0.588 0.000 0.904 486 L HN 0.139 nan 8.230 nan 0.000 0.437 487 F N -2.048 117.823 119.950 -0.131 0.000 2.765 487 F HA 0.093 4.620 4.527 0.000 0.000 0.302 487 F C 0.973 176.772 175.800 -0.002 0.000 1.111 487 F CA -0.758 57.215 58.000 -0.046 0.000 1.359 487 F CB 0.185 39.150 39.000 -0.057 0.000 1.097 487 F HN -0.323 nan 8.300 nan 0.000 0.577 488 V N 4.207 124.221 119.914 0.166 0.000 2.479 488 V HA 0.040 4.161 4.120 0.001 0.000 0.281 488 V C -1.774 174.444 176.094 0.205 0.000 1.031 488 V CA -1.745 60.664 62.300 0.183 0.000 1.038 488 V CB 0.111 32.066 31.823 0.221 0.000 0.981 488 V HN -0.091 nan 8.190 nan 0.000 0.478 489 P HA 0.080 nan 4.420 nan 0.000 0.262 489 P C 0.911 178.290 177.300 0.131 0.000 1.182 489 P CA 1.265 64.439 63.100 0.124 0.000 0.761 489 P CB 0.696 32.445 31.700 0.082 0.000 0.795 490 G N 2.925 111.798 108.800 0.121 0.000 2.176 490 G HA2 -0.371 3.589 3.960 0.001 0.000 0.253 490 G HA3 -0.371 3.589 3.960 0.001 0.000 0.253 490 G C 0.554 175.514 174.900 0.099 0.000 0.979 490 G CA 0.215 45.367 45.100 0.087 0.000 0.641 490 G HN 0.482 nan 8.290 nan 0.000 0.530 491 F N 3.040 123.011 119.950 0.035 0.000 2.095 491 F HA 0.112 4.639 4.527 0.001 0.000 0.298 491 F C 1.978 177.785 175.800 0.011 0.000 1.104 491 F CA 2.023 60.038 58.000 0.025 0.000 1.232 491 F CB -0.318 38.713 39.000 0.051 0.000 0.987 491 F HN 0.441 nan 8.300 nan 0.000 0.475 492 S N -0.539 115.230 115.700 0.115 0.000 2.545 492 S HA 0.149 4.620 4.470 0.001 0.000 0.275 492 S C 0.969 175.546 174.600 -0.038 0.000 1.299 492 S CA -0.100 58.107 58.200 0.012 0.000 1.048 492 S CB 1.376 64.661 63.200 0.141 0.000 0.938 492 S HN 0.266 nan 8.310 nan 0.000 0.496 493 T N 2.425 116.935 114.554 -0.072 0.000 2.746 493 T HA 0.005 4.355 4.350 0.001 0.000 0.267 493 T C 0.181 174.873 174.700 -0.014 0.000 1.039 493 T CA 1.145 63.213 62.100 -0.053 0.000 1.142 493 T CB -0.706 68.130 68.868 -0.054 0.000 0.866 493 T HN 0.820 nan 8.240 nan 0.000 0.444 494 K N -1.161 119.245 120.400 0.011 0.000 4.264 494 K HA -0.047 4.274 4.320 0.001 0.000 0.718 494 K C 0.472 177.086 176.600 0.023 0.000 2.569 494 K CA 0.597 56.896 56.287 0.020 0.000 1.807 494 K CB -1.088 31.412 32.500 -0.000 0.000 2.662 494 K HN 0.363 nan 8.250 nan 0.000 0.202 495 E N -1.633 118.584 120.200 0.029 0.000 1.920 495 E HA 0.170 4.520 4.350 0.001 0.000 0.250 495 E C 0.022 176.641 176.600 0.032 0.000 1.075 495 E CA 0.811 57.228 56.400 0.029 0.000 1.683 495 E CB -0.346 29.378 29.700 0.039 0.000 3.768 495 E HN 0.982 nan 8.360 nan 0.000 0.959 496 K N 1.056 121.488 120.400 0.053 0.000 2.451 496 K HA 0.626 4.947 4.320 0.001 0.000 0.280 496 K C 0.235 176.847 176.600 0.021 0.000 1.020 496 K CA 0.469 56.791 56.287 0.058 0.000 1.008 496 K CB 0.622 33.200 32.500 0.130 0.000 0.917 496 K HN 0.762 nan 8.250 nan 0.000 0.478 497 V N 1.274 121.202 119.914 0.024 0.000 2.815 497 V HA 0.467 4.587 4.120 0.001 0.000 0.314 497 V C 0.610 176.717 176.094 0.022 0.000 1.064 497 V CA -0.971 61.336 62.300 0.012 0.000 0.952 497 V CB 2.097 33.929 31.823 0.014 0.000 1.020 497 V HN 0.946 nan 8.190 nan 0.000 0.439 498 S N 2.323 118.032 115.700 0.015 0.000 2.465 498 S HA 0.268 4.738 4.470 0.001 0.000 0.280 498 S C 1.217 175.838 174.600 0.035 0.000 1.232 498 S CA 0.318 58.536 58.200 0.030 0.000 1.066 498 S CB 0.897 64.110 63.200 0.023 0.000 0.929 498 S HN 1.029 nan 8.310 nan 0.000 0.494 499 E N 3.919 124.147 120.200 0.046 0.000 2.472 499 E HA -0.005 4.345 4.350 0.001 0.000 0.200 499 E C 1.406 178.029 176.600 0.038 0.000 1.046 499 E CA 1.414 57.839 56.400 0.041 0.000 0.871 499 E CB -0.431 29.298 29.700 0.048 0.000 0.806 499 E HN 0.693 nan 8.360 nan 0.000 0.533 500 V N 0.578 120.516 119.914 0.041 0.000 2.521 500 V HA -0.092 4.029 4.120 0.001 0.000 0.239 500 V C 2.733 178.844 176.094 0.028 0.000 1.053 500 V CA 1.740 64.062 62.300 0.037 0.000 1.073 500 V CB 0.605 32.456 31.823 0.046 0.000 0.746 500 V HN 0.698 nan 8.190 nan 0.000 0.476 501 S N -0.278 115.438 115.700 0.026 0.000 2.441 501 S HA 0.305 4.775 4.470 0.001 0.000 0.224 501 S C 1.698 176.307 174.600 0.016 0.000 1.043 501 S CA 1.009 59.221 58.200 0.020 0.000 0.948 501 S CB 0.795 64.006 63.200 0.018 0.000 0.810 501 S HN 1.231 nan 8.310 nan 0.000 0.504 502 G N 1.457 110.266 108.800 0.016 0.000 2.179 502 G HA2 -0.237 3.724 3.960 0.001 0.000 0.220 502 G HA3 -0.237 3.724 3.960 0.001 0.000 0.220 502 G C 0.041 174.945 174.900 0.008 0.000 0.990 502 G CA 0.016 45.123 45.100 0.013 0.000 0.646 502 G HN 0.809 nan 8.290 nan 0.000 0.517 503 R N 0.831 121.334 120.500 0.005 0.000 2.457 503 R HA 0.588 4.929 4.340 0.001 0.000 0.284 503 R C 1.061 177.355 176.300 -0.010 0.000 1.024 503 R CA 0.166 56.266 56.100 -0.001 0.000 1.025 503 R CB 0.501 30.800 30.300 -0.001 0.000 1.063 503 R HN 0.441 nan 8.270 nan 0.000 0.493 504 G N 1.573 110.365 108.800 -0.013 0.000 2.559 504 G HA2 0.271 4.231 3.960 0.001 0.000 0.235 504 G HA3 0.271 4.231 3.960 0.001 0.000 0.235 504 G C -0.816 174.047 174.900 -0.062 0.000 1.266 504 G CA -0.483 44.602 45.100 -0.025 0.000 0.847 504 G HN 0.405 nan 8.290 nan 0.000 0.583 505 V N 1.286 121.127 119.914 -0.123 0.000 2.487 505 V HA 0.830 4.951 4.120 0.001 0.000 0.298 505 V C 0.713 176.521 176.094 -0.476 0.000 1.028 505 V CA 0.116 62.248 62.300 -0.280 0.000 0.860 505 V CB 1.266 32.880 31.823 -0.350 0.000 0.991 505 V HN 1.174 nan 8.190 nan 0.000 0.427 506 G N 2.194 110.805 108.800 -0.315 0.000 2.866 506 G HA2 0.514 4.474 3.960 0.001 0.000 0.289 506 G HA3 0.514 4.474 3.960 0.001 0.000 0.289 506 G C 0.123 175.048 174.900 0.041 0.000 1.396 506 G CA -0.683 44.357 45.100 -0.101 0.000 0.848 506 G HN 0.516 nan 8.290 nan 0.000 0.515 507 M N 0.677 120.409 119.600 0.221 0.000 2.213 507 M HA -0.028 4.452 4.480 0.001 0.000 0.263 507 M C 2.067 178.535 176.300 0.279 0.000 1.062 507 M CA 2.326 57.788 55.300 0.269 0.000 1.105 507 M CB -0.496 32.237 32.600 0.222 0.000 1.385 507 M HN 0.637 nan 8.290 nan 0.000 0.417 508 D N -0.955 119.581 120.400 0.226 0.000 2.144 508 D HA -0.140 4.500 4.640 0.001 0.000 0.199 508 D C 1.815 178.181 176.300 0.109 0.000 0.984 508 D CA 1.586 55.707 54.000 0.201 0.000 0.834 508 D CB -1.117 39.792 40.800 0.182 0.000 0.955 508 D HN 0.345 nan 8.370 nan 0.000 0.465 509 V N 0.607 120.559 119.914 0.062 0.000 2.453 509 V HA -0.162 3.959 4.120 0.001 0.000 0.247 509 V C 2.842 178.944 176.094 0.013 0.000 1.048 509 V CA 0.927 63.237 62.300 0.016 0.000 1.049 509 V CB -0.226 31.581 31.823 -0.026 0.000 0.672 509 V HN 0.108 nan 8.190 nan 0.000 0.457 510 V N 0.241 120.180 119.914 0.042 0.000 2.287 510 V HA -0.276 3.844 4.120 0.001 0.000 0.248 510 V C 2.568 178.653 176.094 -0.016 0.000 1.053 510 V CA 2.220 64.548 62.300 0.047 0.000 1.027 510 V CB -0.695 31.205 31.823 0.128 0.000 0.646 510 V HN 0.505 nan 8.190 nan 0.000 0.447 511 K N 0.569 120.942 120.400 -0.044 0.000 2.057 511 K HA -0.228 4.092 4.320 0.001 0.000 0.207 511 K C 1.996 178.508 176.600 -0.146 0.000 1.049 511 K CA 2.104 58.254 56.287 -0.228 0.000 0.931 511 K CB -0.463 31.792 32.500 -0.408 0.000 0.714 511 K HN 0.488 nan 8.250 nan 0.000 0.440 512 N N 0.354 119.014 118.700 -0.067 0.000 2.069 512 N HA -0.143 4.597 4.740 0.001 0.000 0.191 512 N C 1.775 177.253 175.510 -0.053 0.000 1.031 512 N CA 1.610 54.632 53.050 -0.048 0.000 0.852 512 N CB -0.052 38.427 38.487 -0.013 0.000 1.018 512 N HN -0.029 nan 8.380 nan 0.000 0.423 513 V N -0.360 119.527 119.914 -0.045 0.000 2.307 513 V HA -0.171 3.950 4.120 0.001 0.000 0.245 513 V C 2.290 178.333 176.094 -0.084 0.000 1.045 513 V CA 1.324 63.596 62.300 -0.046 0.000 1.024 513 V CB -0.538 31.271 31.823 -0.023 0.000 0.651 513 V HN 0.185 nan 8.190 nan 0.000 0.449 514 V N -0.104 119.750 119.914 -0.101 0.000 2.332 514 V HA -0.231 3.889 4.120 0.001 0.000 0.248 514 V C 2.619 178.626 176.094 -0.144 0.000 1.055 514 V CA 1.907 64.124 62.300 -0.138 0.000 1.038 514 V CB -0.626 31.113 31.823 -0.140 0.000 0.651 514 V HN 0.564 nan 8.190 nan 0.000 0.450 515 E N 0.006 120.130 120.200 -0.127 0.000 2.153 515 E HA -0.138 4.212 4.350 0.001 0.000 0.194 515 E C 2.420 178.972 176.600 -0.080 0.000 0.988 515 E CA 1.360 57.697 56.400 -0.105 0.000 0.811 515 E CB -0.352 29.290 29.700 -0.096 0.000 0.746 515 E HN 0.553 nan 8.360 nan 0.000 0.466 516 S N 0.656 116.312 115.700 -0.073 0.000 2.447 516 S HA -0.005 4.465 4.470 0.001 0.000 0.233 516 S C 1.755 176.321 174.600 -0.055 0.000 1.006 516 S CA 0.467 58.639 58.200 -0.048 0.000 0.957 516 S CB 0.002 63.183 63.200 -0.033 0.000 0.773 516 S HN 0.211 nan 8.310 nan 0.000 0.507 517 L N 1.195 122.343 121.223 -0.126 0.000 2.628 517 L HA 0.244 4.585 4.340 0.001 0.000 0.229 517 L C 0.056 176.842 176.870 -0.140 0.000 1.137 517 L CA -0.135 54.577 54.840 -0.213 0.000 0.909 517 L CB -0.370 41.361 42.059 -0.546 0.000 1.137 517 L HN 0.191 nan 8.230 nan 0.000 0.470 518 N N 0.230 118.884 118.700 -0.078 0.000 2.776 518 N HA -0.132 4.609 4.740 0.001 0.000 0.250 518 N C 0.305 175.780 175.510 -0.058 0.000 1.112 518 N CA 0.899 53.925 53.050 -0.040 0.000 0.733 518 N CB -1.281 37.215 38.487 0.015 0.000 1.097 518 N HN 0.538 nan 8.380 nan 0.000 0.558 519 G N -0.826 107.911 108.800 -0.105 0.000 2.938 519 G HA2 0.780 4.741 3.960 0.001 0.000 0.258 519 G HA3 0.780 4.741 3.960 0.001 0.000 0.258 519 G C -0.293 174.547 174.900 -0.101 0.000 1.356 519 G CA 0.366 45.407 45.100 -0.098 0.000 1.052 519 G HN 0.426 nan 8.290 nan 0.000 0.550 520 S N -1.899 113.745 115.700 -0.093 0.000 2.627 520 S HA 0.770 5.240 4.470 0.001 0.000 0.283 520 S C -1.077 173.455 174.600 -0.114 0.000 1.127 520 S CA -0.738 57.395 58.200 -0.112 0.000 0.863 520 S CB 1.900 65.051 63.200 -0.080 0.000 1.121 520 S HN 1.095 nan 8.310 nan 0.000 0.479 521 I N 1.411 121.881 120.570 -0.166 0.000 2.686 521 I HA 0.704 4.874 4.170 0.001 0.000 0.295 521 I C -1.215 174.876 176.117 -0.043 0.000 1.114 521 I CA -0.336 60.888 61.300 -0.127 0.000 1.038 521 I CB 2.138 40.007 38.000 -0.219 0.000 1.238 521 I HN 1.070 nan 8.210 nan 0.000 0.420 522 S N 6.900 122.648 115.700 0.080 0.000 2.569 522 S HA 0.760 5.230 4.470 0.001 0.000 0.280 522 S C -0.915 173.790 174.600 0.173 0.000 1.111 522 S CA -0.778 57.514 58.200 0.154 0.000 0.887 522 S CB 1.974 65.219 63.200 0.076 0.000 1.095 522 S HN 0.523 nan 8.310 nan 0.000 0.476 523 I N 0.923 121.583 120.570 0.149 0.000 2.608 523 I HA 0.569 4.740 4.170 0.001 0.000 0.295 523 I C -0.426 175.700 176.117 0.016 0.000 1.049 523 I CA -0.474 60.865 61.300 0.066 0.000 1.063 523 I CB 2.204 40.199 38.000 -0.009 0.000 1.248 523 I HN 0.788 nan 8.210 nan 0.000 0.424 524 E N 3.656 123.862 120.200 0.009 0.000 2.272 524 E HA 0.670 5.020 4.350 0.001 0.000 0.269 524 E C -1.585 175.010 176.600 -0.008 0.000 0.877 524 E CA -0.407 55.992 56.400 -0.001 0.000 0.755 524 E CB 2.114 31.819 29.700 0.008 0.000 1.192 524 E HN 0.528 nan 8.360 nan 0.000 0.422 525 S N 2.943 118.634 115.700 -0.015 0.000 2.548 525 S HA 0.278 4.749 4.470 0.001 0.000 0.278 525 S C -1.915 172.677 174.600 -0.012 0.000 1.150 525 S CA -0.699 57.493 58.200 -0.014 0.000 0.907 525 S CB 1.460 64.646 63.200 -0.023 0.000 1.108 525 S HN 0.597 nan 8.310 nan 0.000 0.459 526 E N 2.571 122.767 120.200 -0.007 0.000 2.272 526 E HA 0.352 4.702 4.350 0.001 0.000 0.269 526 E C -1.018 175.580 176.600 -0.003 0.000 0.877 526 E CA -0.778 55.619 56.400 -0.005 0.000 0.755 526 E CB 1.371 31.069 29.700 -0.003 0.000 1.192 526 E HN 0.608 nan 8.360 nan 0.000 0.422 527 K N 3.297 123.695 120.400 -0.003 0.000 2.511 527 K HA -0.107 4.214 4.320 0.001 0.000 0.280 527 K C -0.506 176.095 176.600 0.001 0.000 1.008 527 K CA 0.885 57.171 56.287 -0.000 0.000 1.050 527 K CB 0.202 32.703 32.500 0.000 0.000 0.889 527 K HN 0.606 nan 8.250 nan 0.000 0.484 528 D N 1.008 121.410 120.400 0.003 0.000 3.006 528 D HA -0.245 4.396 4.640 0.001 0.000 0.208 528 D C 0.809 177.111 176.300 0.003 0.000 1.116 528 D CA 1.437 55.439 54.000 0.003 0.000 0.998 528 D CB -0.250 40.552 40.800 0.003 0.000 1.124 528 D HN 0.710 nan 8.370 nan 0.000 0.413 529 K N 1.213 121.615 120.400 0.003 0.000 2.172 529 K HA 0.241 4.561 4.320 0.001 0.000 0.203 529 K C 1.033 177.635 176.600 0.004 0.000 1.040 529 K CA 2.095 58.383 56.287 0.003 0.000 0.974 529 K CB 0.667 33.168 32.500 0.002 0.000 0.857 529 K HN 0.345 nan 8.250 nan 0.000 0.464 530 G N -0.582 108.220 108.800 0.003 0.000 2.350 530 G HA2 0.099 4.059 3.960 0.001 0.000 0.282 530 G HA3 0.099 4.059 3.960 0.001 0.000 0.282 530 G C -1.537 173.364 174.900 0.003 0.000 1.314 530 G CA -0.445 44.657 45.100 0.004 0.000 0.915 530 G HN 0.090 nan 8.290 nan 0.000 0.499 531 T N 0.325 114.882 114.554 0.004 0.000 2.952 531 T HA 0.648 4.998 4.350 0.001 0.000 0.305 531 T C -0.825 173.880 174.700 0.008 0.000 1.064 531 T CA -0.617 61.484 62.100 0.003 0.000 1.008 531 T CB 1.986 70.855 68.868 0.000 0.000 1.078 531 T HN 0.701 nan 8.240 nan 0.000 0.459 532 K N 2.750 123.157 120.400 0.011 0.000 2.545 532 K HA 0.647 4.968 4.320 0.001 0.000 0.252 532 K C -1.516 175.102 176.600 0.031 0.000 0.948 532 K CA -0.599 55.700 56.287 0.019 0.000 0.827 532 K CB 1.248 33.760 32.500 0.018 0.000 1.128 532 K HN 0.382 nan 8.250 nan 0.000 0.429 533 V N 3.321 123.258 119.914 0.038 0.000 2.398 533 V HA 0.394 4.514 4.120 0.001 0.000 0.286 533 V C -0.391 175.739 176.094 0.059 0.000 1.026 533 V CA -0.566 61.771 62.300 0.062 0.000 0.868 533 V CB 1.664 33.530 31.823 0.071 0.000 0.982 533 V HN 0.821 nan 8.190 nan 0.000 0.443 534 T N 6.265 120.858 114.554 0.065 0.000 2.812 534 T HA 0.682 5.033 4.350 0.001 0.000 0.282 534 T C -0.415 174.312 174.700 0.045 0.000 0.990 534 T CA -0.210 61.923 62.100 0.055 0.000 0.960 534 T CB 1.213 70.109 68.868 0.047 0.000 0.948 534 T HN 0.388 nan 8.240 nan 0.000 0.438 535 I N 3.172 123.769 120.570 0.045 0.000 2.433 535 I HA 0.484 4.655 4.170 0.001 0.000 0.292 535 I C -0.014 176.118 176.117 0.025 0.000 1.001 535 I CA -0.920 60.392 61.300 0.021 0.000 1.119 535 I CB 1.847 39.864 38.000 0.028 0.000 1.289 535 I HN 0.339 nan 8.210 nan 0.000 0.438 536 R N 6.890 127.388 120.500 -0.002 0.000 2.393 536 R HA 0.693 5.033 4.340 0.001 0.000 0.315 536 R C -1.310 174.979 176.300 -0.019 0.000 0.952 536 R CA -0.677 55.427 56.100 0.006 0.000 0.842 536 R CB 1.881 32.183 30.300 0.003 0.000 1.163 536 R HN 0.487 nan 8.270 nan 0.000 0.450 537 L N 4.299 125.523 121.223 0.002 0.000 2.334 537 L HA 0.589 4.930 4.340 0.001 0.000 0.276 537 L C -2.083 174.837 176.870 0.083 0.000 1.014 537 L CA -2.522 52.308 54.840 -0.016 0.000 0.815 537 L CB 2.129 44.150 42.059 -0.064 0.000 1.268 537 L HN 0.329 nan 8.230 nan 0.000 0.428 538 P HA 0.080 nan 4.420 nan 0.000 0.272 538 P C 0.484 177.882 177.300 0.164 0.000 1.223 538 P CA -0.270 62.904 63.100 0.123 0.000 0.784 538 P CB 1.453 33.225 31.700 0.120 0.000 0.923 539 L N 0.568 121.809 121.223 0.029 0.000 2.179 539 L HA 0.004 4.344 4.340 0.001 0.000 0.208 539 L C 1.501 178.337 176.870 -0.057 0.000 1.096 539 L CA 1.461 56.274 54.840 -0.046 0.000 0.779 539 L CB -0.284 41.689 42.059 -0.143 0.000 0.922 539 L HN 0.591 nan 8.230 nan 0.000 0.443 540 T N 0.000 114.537 114.554 -0.028 0.000 3.816 540 T HA 0.000 4.350 4.350 0.001 0.000 0.228 540 T CA 0.000 62.072 62.100 -0.048 0.000 1.349 540 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658