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 1l7c_1_C DATA FIRST_RESID 393 DATA SEQUENCE SFLETNVPLL VLIEAAKNGN EKEVKEYAQV FREHANKLIE VANLACSISN DATA SEQUENCE NEEGVKLVRX SASQLEALCP QVINAALALA AKPQSKLAQE NXDLFKEQWE DATA SEQUENCE KQVRVLTDAV DDITSIDDFL AVSENHILED VNKCVIALQE KDVDGLDRTA DATA SEQUENCE GAIRGRAARV IHVVTSEXDN YEPGVYTEKV LEATKLLSNT VXPRFTEQVE DATA SEQUENCE AAVEALSSXX XXXXDENEFI DASRLVYDGI RDIRKAVL 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 393 S HA 0.000 nan 4.470 nan 0.000 0.327 393 S C 0.000 174.221 174.600 -0.632 0.000 1.055 393 S CA 0.000 57.927 58.200 -0.455 0.000 1.107 393 S CB 0.000 62.796 63.200 -0.674 0.000 0.593 394 F N 1.044 121.024 119.950 0.050 0.000 2.561 394 F HA 0.437 4.964 4.527 0.000 0.000 0.313 394 F C 0.590 176.441 175.800 0.086 0.000 1.126 394 F CA -1.076 56.959 58.000 0.058 0.000 0.918 394 F CB 1.442 40.475 39.000 0.055 0.000 1.199 394 F HN 0.028 nan 8.300 nan 0.000 0.444 395 L N 1.947 123.344 121.223 0.290 0.000 1.943 395 L HA -0.040 4.300 4.340 0.000 0.000 0.215 395 L C 0.601 177.631 176.870 0.267 0.000 1.074 395 L CA 2.038 57.003 54.840 0.207 0.000 0.759 395 L CB -0.350 41.785 42.059 0.126 0.000 0.888 395 L HN 0.531 nan 8.230 nan 0.000 0.433 396 E N 0.093 120.422 120.200 0.215 0.000 2.257 396 E HA 0.342 4.692 4.350 0.000 0.000 0.278 396 E C -0.481 176.247 176.600 0.213 0.000 1.049 396 E CA 0.166 56.699 56.400 0.222 0.000 0.876 396 E CB 0.609 30.366 29.700 0.095 0.000 1.035 396 E HN 0.295 nan 8.360 nan 0.000 0.419 397 T N 2.179 116.872 114.554 0.231 0.000 2.957 397 T HA 0.156 4.506 4.350 0.000 0.000 0.336 397 T C -0.037 174.701 174.700 0.064 0.000 1.462 397 T CA -0.733 61.444 62.100 0.129 0.000 1.073 397 T CB 1.011 69.968 68.868 0.149 0.000 1.319 397 T HN 0.327 nan 8.240 nan 0.000 0.485 398 N N 1.920 120.668 118.700 0.080 0.000 2.463 398 N HA 0.013 4.753 4.740 0.000 0.000 0.181 398 N C 1.929 177.478 175.510 0.064 0.000 1.078 398 N CA 0.518 53.624 53.050 0.094 0.000 0.902 398 N CB 0.036 38.575 38.487 0.087 0.000 0.970 398 N HN 0.404 nan 8.380 nan 0.000 0.451 399 V N 2.510 122.449 119.914 0.042 0.000 2.215 399 V HA -0.219 3.901 4.120 0.000 0.000 0.246 399 V C -0.659 175.454 176.094 0.033 0.000 1.047 399 V CA 1.991 64.313 62.300 0.037 0.000 0.999 399 V CB -1.563 30.290 31.823 0.051 0.000 0.635 399 V HN 0.173 nan 8.190 nan 0.000 0.450 400 P HA -0.196 nan 4.420 nan 0.000 0.219 400 P C 1.539 178.922 177.300 0.139 0.000 1.145 400 P CA 1.464 64.616 63.100 0.087 0.000 0.813 400 P CB -0.027 31.686 31.700 0.022 0.000 0.771 401 L N -1.595 119.692 121.223 0.108 0.000 2.062 401 L HA -0.017 4.323 4.340 0.000 0.000 0.202 401 L C 2.177 179.001 176.870 -0.075 0.000 1.079 401 L CA 1.431 56.268 54.840 -0.005 0.000 0.755 401 L CB -1.203 40.921 42.059 0.109 0.000 0.913 401 L HN -0.187 nan 8.230 nan 0.000 0.445 402 L N -0.839 120.374 121.223 -0.018 0.000 1.971 402 L HA -0.237 4.103 4.340 0.000 0.000 0.215 402 L C 2.438 179.265 176.870 -0.071 0.000 1.072 402 L CA 1.502 56.320 54.840 -0.036 0.000 0.758 402 L CB -1.115 40.941 42.059 -0.005 0.000 0.889 402 L HN 0.136 nan 8.230 nan 0.000 0.433 403 V N 0.055 119.935 119.914 -0.056 0.000 2.527 403 V HA -0.296 3.824 4.120 0.000 0.000 0.255 403 V C 2.279 178.252 176.094 -0.202 0.000 1.081 403 V CA 1.869 64.105 62.300 -0.107 0.000 1.092 403 V CB -0.569 31.236 31.823 -0.029 0.000 0.673 403 V HN 0.332 nan 8.190 nan 0.000 0.470 404 L N -0.338 120.799 121.223 -0.144 0.000 2.056 404 L HA 0.053 4.393 4.340 0.000 0.000 0.202 404 L C 2.172 178.932 176.870 -0.183 0.000 1.086 404 L CA 1.561 56.297 54.840 -0.173 0.000 0.758 404 L CB -0.465 41.474 42.059 -0.200 0.000 0.912 404 L HN 0.114 nan 8.230 nan 0.000 0.446 405 I N 0.094 120.562 120.570 -0.170 0.000 2.229 405 I HA -0.341 3.829 4.170 0.000 0.000 0.250 405 I C 1.844 177.893 176.117 -0.113 0.000 1.096 405 I CA 1.736 62.955 61.300 -0.134 0.000 1.358 405 I CB -0.324 37.612 38.000 -0.107 0.000 1.047 405 I HN 0.490 nan 8.210 nan 0.000 0.422 406 E N 0.468 120.596 120.200 -0.119 0.000 2.335 406 E HA 0.061 4.411 4.350 0.000 0.000 0.191 406 E C 1.007 177.522 176.600 -0.141 0.000 1.150 406 E CA 0.352 56.686 56.400 -0.110 0.000 1.001 406 E CB 0.184 29.826 29.700 -0.097 0.000 1.127 406 E HN 0.495 nan 8.360 nan 0.000 0.462 407 A N -0.705 122.022 122.820 -0.155 0.000 2.425 407 A HA 0.401 4.721 4.320 0.000 0.000 0.201 407 A C 1.726 179.247 177.584 -0.105 0.000 1.431 407 A CA 0.487 52.426 52.037 -0.163 0.000 1.066 407 A CB 0.289 19.128 19.000 -0.269 0.000 1.318 407 A HN 0.267 nan 8.150 nan 0.000 0.534 408 A N 0.537 123.299 122.820 -0.097 0.000 2.021 408 A HA 0.062 4.382 4.320 0.000 0.000 0.216 408 A C 1.926 179.477 177.584 -0.055 0.000 1.163 408 A CA 1.557 53.552 52.037 -0.071 0.000 0.676 408 A CB -0.322 18.631 19.000 -0.078 0.000 0.818 408 A HN 0.358 nan 8.150 nan 0.000 0.453 409 K N 0.180 120.545 120.400 -0.058 0.000 2.283 409 K HA -0.091 4.229 4.320 0.000 0.000 0.202 409 K C -0.073 176.504 176.600 -0.039 0.000 1.048 409 K CA 1.174 57.434 56.287 -0.044 0.000 0.948 409 K CB -0.096 32.378 32.500 -0.045 0.000 0.742 409 K HN 0.387 nan 8.250 nan 0.000 0.458 410 N N 0.615 119.287 118.700 -0.045 0.000 2.380 410 N HA 0.064 4.804 4.740 0.000 0.000 0.255 410 N C 0.189 175.681 175.510 -0.030 0.000 1.158 410 N CA 0.564 53.591 53.050 -0.037 0.000 0.878 410 N CB 0.877 39.338 38.487 -0.044 0.000 1.138 410 N HN 0.320 nan 8.380 nan 0.000 0.509 411 G N 1.657 110.441 108.800 -0.027 0.000 2.453 411 G HA2 -0.338 3.622 3.960 0.000 0.000 0.313 411 G HA3 -0.338 3.622 3.960 0.000 0.000 0.313 411 G C 0.297 175.188 174.900 -0.015 0.000 0.948 411 G CA 0.395 45.483 45.100 -0.020 0.000 0.846 411 G HN 0.398 nan 8.290 nan 0.000 0.512 412 N N 0.495 119.185 118.700 -0.017 0.000 2.521 412 N HA 0.185 4.925 4.740 0.000 0.000 0.236 412 N C 1.416 176.927 175.510 0.003 0.000 1.067 412 N CA 0.034 53.081 53.050 -0.005 0.000 0.939 412 N CB 0.297 38.781 38.487 -0.005 0.000 1.201 412 N HN 0.554 nan 8.380 nan 0.000 0.511 413 E N 2.565 122.769 120.200 0.005 0.000 2.049 413 E HA -0.255 4.095 4.350 0.000 0.000 0.198 413 E C 1.213 177.828 176.600 0.026 0.000 1.007 413 E CA 1.567 57.973 56.400 0.010 0.000 0.809 413 E CB 0.209 29.913 29.700 0.007 0.000 0.749 413 E HN 0.584 nan 8.360 nan 0.000 0.450 414 K N 0.685 121.103 120.400 0.031 0.000 2.001 414 K HA -0.206 4.114 4.320 0.000 0.000 0.214 414 K C 2.191 178.845 176.600 0.091 0.000 1.050 414 K CA 1.428 57.743 56.287 0.046 0.000 0.934 414 K CB -0.121 32.403 32.500 0.040 0.000 0.718 414 K HN 0.100 nan 8.250 nan 0.000 0.443 415 E N 0.610 120.874 120.200 0.106 0.000 2.007 415 E HA -0.216 4.134 4.350 0.000 0.000 0.203 415 E C 2.235 178.973 176.600 0.229 0.000 1.020 415 E CA 1.422 57.938 56.400 0.193 0.000 0.845 415 E CB -0.744 28.981 29.700 0.042 0.000 0.779 415 E HN 0.043 nan 8.360 nan 0.000 0.466 416 V N 1.842 121.799 119.914 0.071 0.000 2.222 416 V HA -0.336 3.784 4.120 0.000 0.000 0.252 416 V C 2.396 178.545 176.094 0.091 0.000 1.060 416 V CA 2.587 64.912 62.300 0.042 0.000 1.027 416 V CB -0.599 31.216 31.823 -0.013 0.000 0.644 416 V HN 0.302 nan 8.190 nan 0.000 0.448 417 K N -0.553 119.885 120.400 0.064 0.000 2.211 417 K HA -0.247 4.073 4.320 0.000 0.000 0.204 417 K C 2.200 178.837 176.600 0.061 0.000 1.047 417 K CA 1.663 57.978 56.287 0.048 0.000 0.935 417 K CB -0.205 32.312 32.500 0.027 0.000 0.728 417 K HN 0.648 nan 8.250 nan 0.000 0.452 418 E N 0.197 120.456 120.200 0.099 0.000 2.072 418 E HA -0.178 4.172 4.350 0.000 0.000 0.191 418 E C 0.874 177.429 176.600 -0.074 0.000 0.985 418 E CA 1.145 57.550 56.400 0.009 0.000 0.801 418 E CB 0.072 29.784 29.700 0.019 0.000 0.750 418 E HN 0.361 nan 8.360 nan 0.000 0.452 419 Y N -0.700 119.598 120.300 -0.004 0.000 2.461 419 Y HA 0.328 4.878 4.550 0.000 0.000 0.277 419 Y C 1.643 177.551 175.900 0.015 0.000 1.182 419 Y CA 0.295 58.399 58.100 0.006 0.000 1.276 419 Y CB 0.127 38.582 38.460 -0.008 0.000 1.087 419 Y HN 0.134 nan 8.280 nan 0.000 0.519 420 A N -0.410 122.486 122.820 0.126 0.000 2.066 420 A HA -0.104 4.216 4.320 0.000 0.000 0.218 420 A C 2.100 179.744 177.584 0.100 0.000 1.157 420 A CA 0.929 53.015 52.037 0.081 0.000 0.670 420 A CB -0.081 18.942 19.000 0.039 0.000 0.804 420 A HN 0.250 nan 8.150 nan 0.000 0.453 421 Q N -0.070 119.769 119.800 0.066 0.000 1.994 421 Q HA -0.108 4.232 4.340 0.000 0.000 0.198 421 Q C 2.529 178.574 176.000 0.075 0.000 0.976 421 Q CA 1.945 57.776 55.803 0.047 0.000 0.828 421 Q CB -1.191 27.547 28.738 0.001 0.000 0.894 421 Q HN 0.683 nan 8.270 nan 0.000 0.432 422 V N -0.497 119.462 119.914 0.076 0.000 2.231 422 V HA -0.300 3.820 4.120 0.000 0.000 0.250 422 V C 2.144 178.340 176.094 0.170 0.000 1.058 422 V CA 2.358 64.722 62.300 0.106 0.000 1.022 422 V CB -1.427 30.462 31.823 0.110 0.000 0.640 422 V HN 0.209 nan 8.190 nan 0.000 0.445 423 F N 1.654 121.628 119.950 0.040 0.000 2.115 423 F HA -0.186 4.341 4.527 0.000 0.000 0.300 423 F C 2.743 178.580 175.800 0.063 0.000 1.092 423 F CA 2.564 60.578 58.000 0.023 0.000 1.245 423 F CB -0.400 38.539 39.000 -0.101 0.000 0.995 423 F HN 0.039 nan 8.300 nan 0.000 0.481 424 R N 0.179 120.715 120.500 0.061 0.000 2.092 424 R HA -0.126 4.214 4.340 0.000 0.000 0.231 424 R C 2.196 178.478 176.300 -0.030 0.000 1.119 424 R CA 1.721 57.804 56.100 -0.029 0.000 0.970 424 R CB -0.197 30.131 30.300 0.046 0.000 0.864 424 R HN 0.437 nan 8.270 nan 0.000 0.440 425 E N -0.856 119.357 120.200 0.021 0.000 2.047 425 E HA -0.233 4.117 4.350 0.000 0.000 0.191 425 E C 1.953 178.570 176.600 0.028 0.000 0.987 425 E CA 1.047 57.462 56.400 0.025 0.000 0.799 425 E CB -0.356 29.370 29.700 0.042 0.000 0.752 425 E HN 0.486 nan 8.360 nan 0.000 0.449 426 H N 1.053 120.105 119.070 -0.030 0.000 2.387 426 H HA -0.024 4.532 4.556 0.000 0.000 0.299 426 H C 1.881 177.193 175.328 -0.027 0.000 1.090 426 H CA 1.603 57.645 56.048 -0.011 0.000 1.332 426 H CB 0.106 29.878 29.762 0.018 0.000 1.386 426 H HN 0.156 nan 8.280 nan 0.000 0.516 427 A N 1.147 123.861 122.820 -0.178 0.000 1.969 427 A HA -0.145 4.175 4.320 0.000 0.000 0.218 427 A C 2.266 179.778 177.584 -0.120 0.000 1.169 427 A CA 1.160 53.109 52.037 -0.146 0.000 0.635 427 A CB -0.297 18.677 19.000 -0.043 0.000 0.810 427 A HN 0.466 nan 8.150 nan 0.000 0.445 428 N N 0.062 118.710 118.700 -0.087 0.000 2.244 428 N HA -0.094 4.646 4.740 0.000 0.000 0.183 428 N C 1.563 177.029 175.510 -0.073 0.000 1.016 428 N CA 1.224 54.240 53.050 -0.056 0.000 0.866 428 N CB -0.209 38.260 38.487 -0.029 0.000 0.980 428 N HN 0.567 nan 8.380 nan 0.000 0.430 429 K N 0.585 120.923 120.400 -0.103 0.000 2.062 429 K HA 0.047 4.367 4.320 0.000 0.000 0.205 429 K C 2.074 178.601 176.600 -0.122 0.000 1.051 429 K CA 0.609 56.839 56.287 -0.094 0.000 0.941 429 K CB -0.083 32.369 32.500 -0.081 0.000 0.719 429 K HN 0.097 nan 8.250 nan 0.000 0.440 430 L N 0.843 121.942 121.223 -0.206 0.000 2.083 430 L HA -0.151 4.189 4.340 0.000 0.000 0.209 430 L C 2.230 179.031 176.870 -0.114 0.000 1.083 430 L CA 1.059 55.792 54.840 -0.179 0.000 0.752 430 L CB -0.306 41.600 42.059 -0.256 0.000 0.899 430 L HN 0.186 nan 8.230 nan 0.000 0.433 431 I N -0.689 119.822 120.570 -0.098 0.000 2.546 431 I HA -0.213 3.957 4.170 0.000 0.000 0.255 431 I C 2.486 178.576 176.117 -0.045 0.000 1.163 431 I CA 0.922 62.185 61.300 -0.062 0.000 1.457 431 I CB -0.162 37.812 38.000 -0.043 0.000 1.092 431 I HN 0.330 nan 8.210 nan 0.000 0.434 432 E N 0.924 121.096 120.200 -0.046 0.000 2.112 432 E HA -0.134 4.216 4.350 0.000 0.000 0.190 432 E C 2.318 178.901 176.600 -0.028 0.000 0.979 432 E CA 0.839 57.220 56.400 -0.031 0.000 0.814 432 E CB 0.321 30.005 29.700 -0.027 0.000 0.762 432 E HN 0.224 nan 8.360 nan 0.000 0.460 433 V N 1.103 120.995 119.914 -0.035 0.000 2.427 433 V HA -0.226 3.894 4.120 0.000 0.000 0.248 433 V C 2.329 178.408 176.094 -0.024 0.000 1.051 433 V CA 1.716 63.999 62.300 -0.027 0.000 1.048 433 V CB -0.450 31.355 31.823 -0.030 0.000 0.666 433 V HN 0.378 nan 8.190 nan 0.000 0.456 434 A N -0.001 122.800 122.820 -0.032 0.000 1.929 434 A HA -0.162 4.158 4.320 0.000 0.000 0.216 434 A C 2.109 179.681 177.584 -0.019 0.000 1.176 434 A CA 1.578 53.599 52.037 -0.027 0.000 0.628 434 A CB -0.532 18.446 19.000 -0.037 0.000 0.816 434 A HN 0.567 nan 8.150 nan 0.000 0.444 435 N N -0.116 118.573 118.700 -0.019 0.000 2.084 435 N HA -0.143 4.597 4.740 0.000 0.000 0.190 435 N C 1.699 177.203 175.510 -0.011 0.000 1.030 435 N CA 1.564 54.606 53.050 -0.014 0.000 0.849 435 N CB -0.466 38.013 38.487 -0.014 0.000 1.012 435 N HN 0.408 nan 8.380 nan 0.000 0.423 436 L N 1.566 122.783 121.223 -0.011 0.000 1.989 436 L HA -0.103 4.237 4.340 0.000 0.000 0.211 436 L C 2.259 179.126 176.870 -0.006 0.000 1.071 436 L CA 1.864 56.699 54.840 -0.008 0.000 0.749 436 L CB -1.088 40.967 42.059 -0.007 0.000 0.890 436 L HN 0.135 nan 8.230 nan 0.000 0.431 437 A N -0.996 121.820 122.820 -0.007 0.000 1.915 437 A HA -0.356 3.964 4.320 0.000 0.000 0.220 437 A C 2.397 179.978 177.584 -0.004 0.000 1.198 437 A CA 2.472 54.506 52.037 -0.004 0.000 0.647 437 A CB -1.697 17.300 19.000 -0.005 0.000 0.825 437 A HN 0.696 nan 8.150 nan 0.000 0.456 438 C N -1.499 117.797 119.300 -0.006 0.000 2.446 438 C HA -0.029 4.431 4.460 0.000 0.000 0.277 438 C C 3.258 178.245 174.990 -0.005 0.000 1.275 438 C CA 1.108 60.123 59.018 -0.005 0.000 1.727 438 C CB -1.265 26.471 27.740 -0.005 0.000 2.010 438 C HN 0.740 nan 8.230 nan 0.000 0.486 439 S N 1.602 117.299 115.700 -0.006 0.000 2.368 439 S HA -0.192 4.278 4.470 0.000 0.000 0.226 439 S C 1.561 176.157 174.600 -0.005 0.000 1.044 439 S CA 2.136 60.333 58.200 -0.005 0.000 1.062 439 S CB -0.476 62.721 63.200 -0.005 0.000 0.931 439 S HN 0.703 nan 8.310 nan 0.000 0.440 440 I N -0.529 120.038 120.570 -0.005 0.000 3.646 440 I HA 0.295 4.465 4.170 0.000 0.000 0.301 440 I C 0.555 176.668 176.117 -0.006 0.000 1.276 440 I CA -0.062 61.235 61.300 -0.005 0.000 1.254 440 I CB -0.212 37.786 38.000 -0.004 0.000 1.020 440 I HN 0.149 nan 8.210 nan 0.000 0.473 441 S N 1.525 117.222 115.700 -0.006 0.000 2.509 441 S HA 0.384 4.854 4.470 0.000 0.000 0.297 441 S C 0.518 175.112 174.600 -0.010 0.000 1.118 441 S CA -0.713 57.482 58.200 -0.008 0.000 1.074 441 S CB 0.992 64.188 63.200 -0.007 0.000 1.038 441 S HN 0.354 nan 8.310 nan 0.000 0.498 442 N N 3.360 122.052 118.700 -0.012 0.000 2.214 442 N HA 0.059 4.799 4.740 0.000 0.000 0.214 442 N C -0.528 174.973 175.510 -0.015 0.000 1.132 442 N CA 0.012 53.054 53.050 -0.013 0.000 0.856 442 N CB -0.034 38.445 38.487 -0.014 0.000 1.020 442 N HN 0.635 nan 8.380 nan 0.000 0.509 443 N N 1.626 120.316 118.700 -0.017 0.000 2.602 443 N HA 0.007 4.747 4.740 0.000 0.000 0.238 443 N C 1.162 176.663 175.510 -0.015 0.000 1.084 443 N CA -0.124 52.913 53.050 -0.022 0.000 0.952 443 N CB 0.825 39.292 38.487 -0.033 0.000 1.244 443 N HN 0.112 nan 8.380 nan 0.000 0.512 444 E N 2.343 122.536 120.200 -0.011 0.000 2.068 444 E HA -0.323 4.027 4.350 0.000 0.000 0.207 444 E C 0.928 177.525 176.600 -0.005 0.000 1.032 444 E CA 1.756 58.152 56.400 -0.006 0.000 0.839 444 E CB 0.194 29.891 29.700 -0.005 0.000 0.758 444 E HN 0.664 nan 8.360 nan 0.000 0.457 445 E N -0.751 119.445 120.200 -0.006 0.000 2.023 445 E HA -0.186 4.164 4.350 0.000 0.000 0.196 445 E C 2.129 178.731 176.600 0.003 0.000 1.003 445 E CA 0.985 57.383 56.400 -0.002 0.000 0.809 445 E CB -0.395 29.302 29.700 -0.005 0.000 0.755 445 E HN 0.473 nan 8.360 nan 0.000 0.449 446 G N 0.722 109.520 108.800 -0.004 0.000 2.450 446 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 446 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 446 G C 1.705 176.610 174.900 0.009 0.000 1.130 446 G CA 0.797 45.901 45.100 0.006 0.000 0.760 446 G HN 0.131 nan 8.290 nan 0.000 0.557 447 V N 0.473 120.388 119.914 0.001 0.000 2.427 447 V HA -0.125 3.995 4.120 0.000 0.000 0.248 447 V C 2.748 178.843 176.094 0.003 0.000 1.051 447 V CA 2.040 64.340 62.300 0.001 0.000 1.048 447 V CB -0.316 31.505 31.823 -0.002 0.000 0.666 447 V HN 0.366 nan 8.190 nan 0.000 0.456 448 K N -0.292 120.110 120.400 0.004 0.000 2.057 448 K HA -0.116 4.204 4.320 0.000 0.000 0.207 448 K C 2.113 178.717 176.600 0.007 0.000 1.049 448 K CA 1.149 57.439 56.287 0.005 0.000 0.931 448 K CB -0.253 32.250 32.500 0.005 0.000 0.714 448 K HN 0.236 nan 8.250 nan 0.000 0.440 449 L N 0.782 122.013 121.223 0.013 0.000 1.994 449 L HA -0.177 4.163 4.340 0.000 0.000 0.208 449 L C 2.442 179.318 176.870 0.009 0.000 1.071 449 L CA 1.568 56.418 54.840 0.017 0.000 0.745 449 L CB -1.163 40.915 42.059 0.032 0.000 0.892 449 L HN 0.022 nan 8.230 nan 0.000 0.431 450 V N -0.328 119.591 119.914 0.008 0.000 2.332 450 V HA -0.236 3.884 4.120 0.000 0.000 0.248 450 V C 1.904 177.994 176.094 -0.007 0.000 1.055 450 V CA 1.005 63.304 62.300 -0.001 0.000 1.038 450 V CB -0.575 31.248 31.823 -0.001 0.000 0.651 450 V HN 0.415 nan 8.190 nan 0.000 0.450 454 A N 1.948 124.745 122.820 -0.037 0.000 1.902 454 A HA 0.018 4.338 4.320 0.000 0.000 0.217 454 A C 2.059 179.630 177.584 -0.021 0.000 1.181 454 A CA 2.258 54.271 52.037 -0.041 0.000 0.623 454 A CB -0.895 18.086 19.000 -0.031 0.000 0.818 454 A HN 0.422 nan 8.150 nan 0.000 0.443 455 S N -0.037 115.659 115.700 -0.007 0.000 2.359 455 S HA -0.246 4.224 4.470 0.000 0.000 0.224 455 S C 2.137 176.749 174.600 0.020 0.000 1.035 455 S CA 1.784 59.990 58.200 0.009 0.000 1.018 455 S CB -0.425 62.781 63.200 0.011 0.000 0.876 455 S HN 0.728 nan 8.310 nan 0.000 0.448 456 Q N 0.202 120.011 119.800 0.014 0.000 2.084 456 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 456 Q C 2.202 178.229 176.000 0.043 0.000 0.978 456 Q CA 1.067 56.888 55.803 0.030 0.000 0.844 456 Q CB -0.346 28.403 28.738 0.018 0.000 0.898 456 Q HN 0.321 nan 8.270 nan 0.000 0.426 457 L N 1.196 122.413 121.223 -0.009 0.000 2.141 457 L HA -0.165 4.175 4.340 0.000 0.000 0.209 457 L C 2.243 179.196 176.870 0.138 0.000 1.094 457 L CA 1.713 56.534 54.840 -0.032 0.000 0.763 457 L CB -0.334 41.597 42.059 -0.212 0.000 0.908 457 L HN 0.234 nan 8.230 nan 0.000 0.437 458 E N -0.787 119.460 120.200 0.079 0.000 2.072 458 E HA -0.205 4.145 4.350 0.000 0.000 0.191 458 E C 2.065 178.727 176.600 0.103 0.000 0.985 458 E CA 1.036 57.489 56.400 0.088 0.000 0.801 458 E CB -0.072 29.653 29.700 0.042 0.000 0.750 458 E HN 0.543 nan 8.360 nan 0.000 0.452 459 A N 1.087 123.960 122.820 0.089 0.000 1.873 459 A HA -0.125 4.195 4.320 0.000 0.000 0.215 459 A C 2.121 179.759 177.584 0.091 0.000 1.186 459 A CA 1.007 53.089 52.037 0.076 0.000 0.616 459 A CB -0.662 18.377 19.000 0.064 0.000 0.823 459 A HN 0.361 nan 8.150 nan 0.000 0.442 460 L N -0.333 120.982 121.223 0.153 0.000 2.191 460 L HA -0.169 4.171 4.340 0.000 0.000 0.212 460 L C 2.540 179.522 176.870 0.187 0.000 1.103 460 L CA 1.603 56.551 54.840 0.179 0.000 0.769 460 L CB -0.813 41.445 42.059 0.333 0.000 0.908 460 L HN 0.579 nan 8.230 nan 0.000 0.438 461 C N 0.504 119.976 119.300 0.287 0.000 2.388 461 C HA -0.162 4.298 4.460 0.000 0.000 0.277 461 C C 0.231 175.244 174.990 0.038 0.000 1.210 461 C CA 1.532 60.630 59.018 0.134 0.000 1.743 461 C CB -1.506 26.303 27.740 0.114 0.000 2.047 461 C HN 0.398 nan 8.230 nan 0.000 0.458 462 P HA -0.138 nan 4.420 nan 0.000 0.215 462 P C 1.618 178.838 177.300 -0.134 0.000 1.157 462 P CA 1.674 64.752 63.100 -0.037 0.000 0.868 462 P CB -0.278 31.413 31.700 -0.014 0.000 0.788 463 Q N -0.641 119.031 119.800 -0.213 0.000 2.062 463 Q HA -0.172 4.168 4.340 0.000 0.000 0.209 463 Q C 2.113 177.739 176.000 -0.623 0.000 0.996 463 Q CA 1.682 57.202 55.803 -0.472 0.000 0.859 463 Q CB -1.106 27.176 28.738 -0.759 0.000 0.920 463 Q HN 0.098 nan 8.270 nan 0.000 0.415 464 V N 0.757 120.337 119.914 -0.556 0.000 2.343 464 V HA -0.255 3.865 4.120 0.000 0.000 0.247 464 V C 2.102 177.958 176.094 -0.397 0.000 1.051 464 V CA 1.579 63.597 62.300 -0.469 0.000 1.036 464 V CB -0.401 31.122 31.823 -0.501 0.000 0.654 464 V HN 0.384 nan 8.190 nan 0.000 0.451 465 I N 0.014 120.382 120.570 -0.337 0.000 2.315 465 I HA -0.258 3.912 4.170 0.000 0.000 0.248 465 I C 2.237 178.261 176.117 -0.154 0.000 1.117 465 I CA 1.701 62.845 61.300 -0.259 0.000 1.404 465 I CB -0.182 37.745 38.000 -0.122 0.000 1.071 465 I HN 0.441 nan 8.210 nan 0.000 0.419 466 N N 0.489 119.118 118.700 -0.119 0.000 2.166 466 N HA -0.151 4.589 4.740 0.000 0.000 0.186 466 N C 1.830 177.322 175.510 -0.030 0.000 1.019 466 N CA 1.050 54.066 53.050 -0.057 0.000 0.856 466 N CB -0.163 38.303 38.487 -0.035 0.000 0.993 466 N HN 0.373 nan 8.380 nan 0.000 0.426 467 A N 0.842 123.649 122.820 -0.021 0.000 2.067 467 A HA 0.074 4.394 4.320 0.000 0.000 0.219 467 A C 2.185 179.758 177.584 -0.018 0.000 1.158 467 A CA 1.389 53.455 52.037 0.047 0.000 0.661 467 A CB -0.397 18.710 19.000 0.178 0.000 0.801 467 A HN 0.363 nan 8.150 nan 0.000 0.452 468 A N -0.338 122.433 122.820 -0.081 0.000 1.843 468 A HA 0.167 4.487 4.320 0.000 0.000 0.213 468 A C 1.911 179.458 177.584 -0.063 0.000 1.202 468 A CA 1.351 53.328 52.037 -0.100 0.000 0.607 468 A CB -0.595 18.304 19.000 -0.169 0.000 0.847 468 A HN 0.349 nan 8.150 nan 0.000 0.445 469 L N 0.175 121.365 121.223 -0.055 0.000 2.012 469 L HA -0.173 4.167 4.340 0.000 0.000 0.210 469 L C 3.026 179.884 176.870 -0.019 0.000 1.073 469 L CA 2.114 56.935 54.840 -0.031 0.000 0.748 469 L CB -1.160 40.885 42.059 -0.024 0.000 0.891 469 L HN 0.407 nan 8.230 nan 0.000 0.431 470 A N -0.694 122.119 122.820 -0.012 0.000 1.892 470 A HA -0.248 4.072 4.320 0.000 0.000 0.218 470 A C 2.390 179.972 177.584 -0.004 0.000 1.188 470 A CA 2.177 54.214 52.037 0.000 0.000 0.631 470 A CB -1.013 17.997 19.000 0.016 0.000 0.822 470 A HN 0.426 nan 8.150 nan 0.000 0.447 471 L N -0.844 120.374 121.223 -0.008 0.000 2.201 471 L HA -0.004 4.336 4.340 0.000 0.000 0.212 471 L C 2.402 179.261 176.870 -0.018 0.000 1.105 471 L CA 1.247 56.080 54.840 -0.012 0.000 0.775 471 L CB -0.243 41.806 42.059 -0.016 0.000 0.913 471 L HN 0.344 nan 8.230 nan 0.000 0.440 472 A N -0.723 122.084 122.820 -0.023 0.000 2.248 472 A HA 0.155 4.475 4.320 0.000 0.000 0.210 472 A C 2.024 179.600 177.584 -0.015 0.000 1.174 472 A CA 1.087 53.111 52.037 -0.023 0.000 0.750 472 A CB -0.588 18.396 19.000 -0.026 0.000 0.780 472 A HN 0.568 nan 8.150 nan 0.000 0.478 473 A N 0.065 122.879 122.820 -0.011 0.000 2.108 473 A HA 0.216 4.536 4.320 0.000 0.000 0.206 473 A C 1.155 178.735 177.584 -0.007 0.000 1.212 473 A CA 0.704 52.737 52.037 -0.007 0.000 0.843 473 A CB 0.169 19.167 19.000 -0.004 0.000 0.902 473 A HN 0.446 nan 8.150 nan 0.000 0.477 474 K N -0.885 119.510 120.400 -0.008 0.000 3.253 474 K HA 0.323 4.643 4.320 0.000 0.000 0.174 474 K C -2.640 173.953 176.600 -0.010 0.000 1.071 474 K CA -1.256 55.026 56.287 -0.008 0.000 0.836 474 K CB 0.961 33.458 32.500 -0.005 0.000 0.922 474 K HN -0.099 nan 8.250 nan 0.000 0.565 475 P HA -0.256 nan 4.420 nan 0.000 0.219 475 P C 1.128 178.419 177.300 -0.014 0.000 1.149 475 P CA 1.504 64.594 63.100 -0.016 0.000 0.835 475 P CB 0.261 31.951 31.700 -0.017 0.000 0.778 476 Q N -1.329 118.464 119.800 -0.012 0.000 2.392 476 Q HA 0.126 4.466 4.340 0.000 0.000 0.219 476 Q C 0.650 176.644 176.000 -0.010 0.000 0.895 476 Q CA 0.150 55.947 55.803 -0.011 0.000 0.929 476 Q CB -0.436 28.296 28.738 -0.009 0.000 1.077 476 Q HN -0.067 nan 8.270 nan 0.000 0.532 477 S N 0.976 116.671 115.700 -0.009 0.000 2.643 477 S HA -0.012 4.458 4.470 0.000 0.000 0.329 477 S C 0.799 175.394 174.600 -0.010 0.000 1.193 477 S CA -0.103 58.092 58.200 -0.008 0.000 1.293 477 S CB -0.060 63.136 63.200 -0.007 0.000 1.205 477 S HN 0.214 nan 8.310 nan 0.000 0.550 478 K N 4.086 124.480 120.400 -0.010 0.000 2.555 478 K HA 0.078 4.398 4.320 0.000 0.000 0.193 478 K C 1.344 177.936 176.600 -0.013 0.000 1.032 478 K CA 0.448 56.728 56.287 -0.011 0.000 1.004 478 K CB -0.297 32.196 32.500 -0.011 0.000 0.804 478 K HN 0.649 nan 8.250 nan 0.000 0.496 479 L N -0.529 120.687 121.223 -0.012 0.000 2.109 479 L HA 0.139 4.479 4.340 0.000 0.000 0.207 479 L C 1.337 178.198 176.870 -0.015 0.000 1.086 479 L CA 1.828 56.660 54.840 -0.013 0.000 0.760 479 L CB -0.372 41.681 42.059 -0.010 0.000 0.910 479 L HN 0.090 nan 8.230 nan 0.000 0.437 480 A N -1.768 121.046 122.820 -0.010 0.000 2.545 480 A HA 0.241 4.561 4.320 0.000 0.000 0.277 480 A C 1.586 179.167 177.584 -0.006 0.000 1.301 480 A CA -0.190 51.844 52.037 -0.006 0.000 0.935 480 A CB -0.189 18.812 19.000 0.002 0.000 1.093 480 A HN 0.569 nan 8.150 nan 0.000 0.519 481 Q N -0.546 119.248 119.800 -0.011 0.000 2.402 481 Q HA -0.033 4.307 4.340 0.000 0.000 0.231 481 Q C 1.608 177.600 176.000 -0.013 0.000 0.888 481 Q CA 0.911 56.707 55.803 -0.011 0.000 0.938 481 Q CB 0.267 28.997 28.738 -0.012 0.000 1.086 481 Q HN 0.933 nan 8.270 nan 0.000 0.543 482 E N 1.237 121.424 120.200 -0.021 0.000 2.318 482 E HA -0.043 4.307 4.350 0.000 0.000 0.193 482 E C 0.716 177.288 176.600 -0.047 0.000 0.998 482 E CA 0.117 56.500 56.400 -0.028 0.000 0.859 482 E CB -0.015 29.667 29.700 -0.029 0.000 0.812 482 E HN 0.161 nan 8.360 nan 0.000 0.492 486 L N 0.108 121.309 121.223 -0.036 0.000 2.610 486 L HA 0.293 4.633 4.340 0.000 0.000 0.232 486 L C 1.016 177.849 176.870 -0.063 0.000 1.149 486 L CA 1.331 56.104 54.840 -0.111 0.000 0.872 486 L CB -0.427 41.475 42.059 -0.261 0.000 0.992 486 L HN 0.025 nan 8.230 nan 0.000 0.447 487 F N -2.319 117.661 119.950 0.049 0.000 2.778 487 F HA 0.096 4.623 4.527 0.000 0.000 0.314 487 F C 2.164 178.026 175.800 0.103 0.000 1.073 487 F CA -0.267 57.779 58.000 0.075 0.000 1.218 487 F CB 0.371 39.392 39.000 0.035 0.000 1.037 487 F HN -0.115 nan 8.300 nan 0.000 0.594 488 K N 1.674 122.224 120.400 0.251 0.000 2.062 488 K HA -0.202 4.118 4.320 0.000 0.000 0.205 488 K C 1.784 178.520 176.600 0.226 0.000 1.051 488 K CA 2.167 58.561 56.287 0.179 0.000 0.941 488 K CB 0.023 32.580 32.500 0.096 0.000 0.719 488 K HN 0.394 nan 8.250 nan 0.000 0.440 489 E N 0.191 120.501 120.200 0.184 0.000 2.112 489 E HA -0.222 4.128 4.350 0.000 0.000 0.190 489 E C 2.057 178.773 176.600 0.194 0.000 0.979 489 E CA 0.905 57.401 56.400 0.160 0.000 0.814 489 E CB -0.333 29.427 29.700 0.100 0.000 0.762 489 E HN 0.175 nan 8.360 nan 0.000 0.460 490 Q N 0.441 120.383 119.800 0.236 0.000 2.152 490 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 490 Q C 1.654 177.824 176.000 0.283 0.000 0.985 490 Q CA 2.185 58.141 55.803 0.255 0.000 0.863 490 Q CB -0.651 28.303 28.738 0.361 0.000 0.904 490 Q HN 0.684 nan 8.270 nan 0.000 0.422 491 W N 0.911 122.305 121.300 0.158 0.000 2.413 491 W HA -0.131 4.529 4.660 0.000 0.000 0.315 491 W C 1.342 177.942 176.519 0.134 0.000 1.186 491 W CA 1.748 59.187 57.345 0.157 0.000 1.326 491 W CB -0.143 29.445 29.460 0.213 0.000 1.153 491 W HN 0.279 nan 8.180 nan 0.000 0.489 492 E N 0.405 120.767 120.200 0.271 0.000 2.171 492 E HA -0.252 4.098 4.350 0.000 0.000 0.197 492 E C 2.018 178.622 176.600 0.006 0.000 0.997 492 E CA 1.434 57.906 56.400 0.119 0.000 0.810 492 E CB -0.236 29.567 29.700 0.171 0.000 0.738 492 E HN 0.350 nan 8.360 nan 0.000 0.467 493 K N 0.183 120.601 120.400 0.030 0.000 2.243 493 K HA -0.088 4.232 4.320 0.000 0.000 0.201 493 K C 2.141 178.712 176.600 -0.048 0.000 1.051 493 K CA 0.602 56.891 56.287 0.005 0.000 0.970 493 K CB 0.105 32.628 32.500 0.038 0.000 0.755 493 K HN -0.073 nan 8.250 nan 0.000 0.465 494 Q N 1.032 120.774 119.800 -0.096 0.000 2.311 494 Q HA -0.028 4.312 4.340 0.000 0.000 0.203 494 Q C 1.686 177.529 176.000 -0.262 0.000 0.954 494 Q CA 0.936 56.649 55.803 -0.150 0.000 0.885 494 Q CB 0.111 28.764 28.738 -0.142 0.000 0.963 494 Q HN -0.003 nan 8.270 nan 0.000 0.471 495 V N 0.637 120.325 119.914 -0.376 0.000 2.270 495 V HA -0.213 3.907 4.120 0.000 0.000 0.245 495 V C 2.268 178.258 176.094 -0.173 0.000 1.043 495 V CA 1.836 63.913 62.300 -0.372 0.000 1.014 495 V CB -0.446 31.146 31.823 -0.385 0.000 0.645 495 V HN 0.283 nan 8.190 nan 0.000 0.447 496 R N 0.011 120.449 120.500 -0.105 0.000 2.120 496 R HA -0.082 4.258 4.340 0.000 0.000 0.234 496 R C 2.167 178.458 176.300 -0.015 0.000 1.123 496 R CA 1.031 57.108 56.100 -0.038 0.000 0.975 496 R CB -1.180 29.118 30.300 -0.003 0.000 0.866 496 R HN 0.458 nan 8.270 nan 0.000 0.446 497 V N 1.386 121.280 119.914 -0.033 0.000 2.407 497 V HA -0.211 3.909 4.120 0.000 0.000 0.248 497 V C 2.294 178.377 176.094 -0.017 0.000 1.055 497 V CA 1.360 63.654 62.300 -0.010 0.000 1.049 497 V CB -0.521 31.284 31.823 -0.031 0.000 0.662 497 V HN 0.138 nan 8.190 nan 0.000 0.455 498 L N -0.067 121.119 121.223 -0.062 0.000 2.007 498 L HA -0.096 4.244 4.340 0.000 0.000 0.205 498 L C 2.510 179.359 176.870 -0.036 0.000 1.073 498 L CA 2.475 57.277 54.840 -0.062 0.000 0.744 498 L CB -1.233 40.757 42.059 -0.115 0.000 0.898 498 L HN 0.295 nan 8.230 nan 0.000 0.435 499 T N -0.002 114.525 114.554 -0.045 0.000 2.685 499 T HA -0.227 4.123 4.350 0.000 0.000 0.268 499 T C 1.479 176.178 174.700 -0.002 0.000 1.034 499 T CA 1.843 63.928 62.100 -0.026 0.000 1.149 499 T CB -0.415 68.436 68.868 -0.027 0.000 0.860 499 T HN 0.418 nan 8.240 nan 0.000 0.449 500 D N 0.915 121.325 120.400 0.016 0.000 2.084 500 D HA 0.015 4.655 4.640 0.000 0.000 0.194 500 D C 2.393 178.727 176.300 0.058 0.000 0.990 500 D CA 1.316 55.340 54.000 0.041 0.000 0.826 500 D CB -0.672 40.197 40.800 0.116 0.000 0.971 500 D HN 0.389 nan 8.370 nan 0.000 0.453 501 A N 0.474 123.329 122.820 0.058 0.000 1.986 501 A HA -0.174 4.146 4.320 0.000 0.000 0.220 501 A C 2.474 180.086 177.584 0.047 0.000 1.171 501 A CA 1.463 53.536 52.037 0.060 0.000 0.640 501 A CB -0.699 18.323 19.000 0.036 0.000 0.811 501 A HN 0.175 nan 8.150 nan 0.000 0.451 502 V N 0.283 120.212 119.914 0.026 0.000 2.379 502 V HA -0.185 3.935 4.120 0.000 0.000 0.245 502 V C 2.109 178.222 176.094 0.032 0.000 1.044 502 V CA 1.990 64.301 62.300 0.019 0.000 1.036 502 V CB -0.742 31.082 31.823 0.002 0.000 0.664 502 V HN 0.491 nan 8.190 nan 0.000 0.453 503 D N 0.359 120.780 120.400 0.034 0.000 2.123 503 D HA -0.188 4.452 4.640 0.000 0.000 0.196 503 D C 1.843 178.195 176.300 0.087 0.000 0.992 503 D CA 1.479 55.504 54.000 0.042 0.000 0.833 503 D CB -0.345 40.466 40.800 0.019 0.000 0.954 503 D HN 0.419 nan 8.370 nan 0.000 0.455 504 D N 0.507 120.981 120.400 0.123 0.000 2.221 504 D HA -0.119 4.521 4.640 0.000 0.000 0.204 504 D C 2.017 178.390 176.300 0.122 0.000 0.982 504 D CA 0.610 54.746 54.000 0.227 0.000 0.857 504 D CB -0.042 40.916 40.800 0.263 0.000 0.934 504 D HN 0.490 nan 8.370 nan 0.000 0.475 505 I N -3.188 117.420 120.570 0.063 0.000 3.976 505 I HA 0.179 4.349 4.170 0.000 0.000 0.337 505 I C 1.240 177.371 176.117 0.023 0.000 1.359 505 I CA -0.041 61.272 61.300 0.022 0.000 1.098 505 I CB 0.569 38.574 38.000 0.008 0.000 1.027 505 I HN -0.331 nan 8.210 nan 0.000 0.394 506 T N 0.917 115.494 114.554 0.039 0.000 2.866 506 T HA 0.107 4.457 4.350 0.000 0.000 0.250 506 T C 0.837 175.559 174.700 0.037 0.000 1.033 506 T CA 1.206 63.325 62.100 0.032 0.000 1.145 506 T CB -0.060 68.826 68.868 0.031 0.000 0.866 506 T HN 0.628 nan 8.240 nan 0.000 0.434 507 S N -0.744 114.990 115.700 0.056 0.000 2.550 507 S HA 0.466 4.936 4.470 0.000 0.000 0.270 507 S C 0.546 175.205 174.600 0.097 0.000 1.145 507 S CA -0.866 57.371 58.200 0.062 0.000 0.852 507 S CB 1.036 64.267 63.200 0.053 0.000 1.119 507 S HN 0.218 nan 8.310 nan 0.000 0.465 508 I N 0.995 121.625 120.570 0.100 0.000 2.361 508 I HA -0.147 4.023 4.170 0.000 0.000 0.251 508 I C 1.911 178.127 176.117 0.166 0.000 1.133 508 I CA 2.303 63.693 61.300 0.150 0.000 1.413 508 I CB -0.238 37.834 38.000 0.121 0.000 1.073 508 I HN 1.013 nan 8.210 nan 0.000 0.424 509 D N 0.702 121.161 120.400 0.098 0.000 2.097 509 D HA -0.264 4.376 4.640 0.000 0.000 0.195 509 D C 1.739 178.065 176.300 0.042 0.000 0.989 509 D CA 1.847 55.881 54.000 0.057 0.000 0.827 509 D CB -0.004 40.819 40.800 0.037 0.000 0.966 509 D HN 0.309 nan 8.370 nan 0.000 0.456 510 D N -0.706 119.728 120.400 0.057 0.000 2.104 510 D HA -0.184 4.456 4.640 0.000 0.000 0.194 510 D C 1.707 178.028 176.300 0.036 0.000 0.994 510 D CA 0.742 54.764 54.000 0.035 0.000 0.830 510 D CB -0.624 40.205 40.800 0.049 0.000 0.959 510 D HN 0.305 nan 8.370 nan 0.000 0.452 511 F N 1.107 121.043 119.950 -0.024 0.000 2.120 511 F HA -0.155 4.372 4.527 0.000 0.000 0.300 511 F C 1.924 177.700 175.800 -0.041 0.000 1.095 511 F CA 1.258 59.243 58.000 -0.026 0.000 1.249 511 F CB -0.282 38.714 39.000 -0.008 0.000 0.995 511 F HN -0.059 nan 8.300 nan 0.000 0.480 512 L N -0.432 120.658 121.223 -0.222 0.000 2.156 512 L HA -0.055 4.285 4.340 0.000 0.000 0.208 512 L C 2.725 179.436 176.870 -0.264 0.000 1.095 512 L CA 0.867 55.521 54.840 -0.311 0.000 0.770 512 L CB -1.111 40.883 42.059 -0.108 0.000 0.914 512 L HN 0.236 nan 8.230 nan 0.000 0.439 513 A N -0.322 122.392 122.820 -0.176 0.000 1.929 513 A HA -0.081 4.239 4.320 0.000 0.000 0.216 513 A C 2.285 179.746 177.584 -0.205 0.000 1.176 513 A CA 1.148 53.100 52.037 -0.142 0.000 0.628 513 A CB -0.540 18.409 19.000 -0.084 0.000 0.816 513 A HN 0.170 nan 8.150 nan 0.000 0.444 514 V N -0.090 119.664 119.914 -0.267 0.000 2.548 514 V HA -0.159 3.961 4.120 0.000 0.000 0.249 514 V C 2.662 178.429 176.094 -0.545 0.000 1.055 514 V CA 2.118 64.182 62.300 -0.394 0.000 1.065 514 V CB -0.494 31.144 31.823 -0.307 0.000 0.681 514 V HN 0.539 nan 8.190 nan 0.000 0.462 515 S N -0.426 114.985 115.700 -0.482 0.000 2.402 515 S HA -0.167 4.303 4.470 0.000 0.000 0.229 515 S C 1.883 176.356 174.600 -0.212 0.000 1.021 515 S CA 1.233 59.195 58.200 -0.397 0.000 0.974 515 S CB -0.162 62.708 63.200 -0.550 0.000 0.800 515 S HN 0.690 nan 8.310 nan 0.000 0.484 516 E N 1.639 121.735 120.200 -0.173 0.000 2.047 516 E HA -0.125 4.225 4.350 0.000 0.000 0.191 516 E C 1.821 178.450 176.600 0.048 0.000 0.987 516 E CA 1.133 57.533 56.400 -0.001 0.000 0.799 516 E CB -0.338 29.389 29.700 0.045 0.000 0.752 516 E HN 0.601 nan 8.360 nan 0.000 0.449 517 N N 0.150 118.811 118.700 -0.065 0.000 2.069 517 N HA -0.192 4.548 4.740 0.000 0.000 0.191 517 N C 1.795 177.341 175.510 0.060 0.000 1.031 517 N CA 1.170 54.195 53.050 -0.042 0.000 0.852 517 N CB -0.278 38.135 38.487 -0.124 0.000 1.018 517 N HN 0.321 nan 8.380 nan 0.000 0.423 518 H N 0.002 119.055 119.070 -0.028 0.000 2.428 518 H HA 0.041 4.597 4.556 0.000 0.000 0.296 518 H C 1.795 177.110 175.328 -0.021 0.000 1.062 518 H CA 0.232 56.264 56.048 -0.027 0.000 1.350 518 H CB 0.326 30.065 29.762 -0.038 0.000 1.403 518 H HN 0.165 nan 8.280 nan 0.000 0.533 519 I N 0.526 121.154 120.570 0.097 0.000 2.233 519 I HA -0.192 3.978 4.170 0.000 0.000 0.243 519 I C 2.317 178.460 176.117 0.043 0.000 1.093 519 I CA 0.792 62.119 61.300 0.044 0.000 1.380 519 I CB -0.748 37.268 38.000 0.027 0.000 1.067 519 I HN 0.250 nan 8.210 nan 0.000 0.413 520 L N 0.984 122.239 121.223 0.055 0.000 2.083 520 L HA -0.162 4.178 4.340 0.000 0.000 0.209 520 L C 2.422 179.271 176.870 -0.034 0.000 1.083 520 L CA 1.780 56.581 54.840 -0.064 0.000 0.752 520 L CB -0.675 41.258 42.059 -0.210 0.000 0.899 520 L HN 0.239 nan 8.230 nan 0.000 0.433 521 E N -1.093 119.116 120.200 0.015 0.000 2.152 521 E HA -0.189 4.161 4.350 0.000 0.000 0.192 521 E C 1.543 178.164 176.600 0.035 0.000 0.983 521 E CA 0.995 57.410 56.400 0.026 0.000 0.818 521 E CB 0.119 29.852 29.700 0.055 0.000 0.758 521 E HN 0.550 nan 8.360 nan 0.000 0.467 522 D N -0.038 120.389 120.400 0.044 0.000 2.084 522 D HA -0.129 4.512 4.640 0.000 0.000 0.196 522 D C 2.089 178.445 176.300 0.093 0.000 0.985 522 D CA 0.773 54.808 54.000 0.058 0.000 0.826 522 D CB -0.229 40.601 40.800 0.051 0.000 0.978 522 D HN 0.059 nan 8.370 nan 0.000 0.456 523 V N 2.107 122.067 119.914 0.076 0.000 2.231 523 V HA -0.281 3.839 4.120 0.000 0.000 0.248 523 V C 2.259 178.443 176.094 0.150 0.000 1.054 523 V CA 1.669 64.045 62.300 0.128 0.000 1.015 523 V CB -0.523 31.329 31.823 0.048 0.000 0.638 523 V HN 0.189 nan 8.190 nan 0.000 0.444 524 N N 0.198 118.942 118.700 0.073 0.000 2.036 524 N HA -0.224 4.516 4.740 0.000 0.000 0.195 524 N C 1.843 177.397 175.510 0.073 0.000 1.037 524 N CA 1.722 54.808 53.050 0.061 0.000 0.855 524 N CB -0.425 38.071 38.487 0.015 0.000 1.033 524 N HN 0.310 nan 8.380 nan 0.000 0.423 525 K N 1.010 121.447 120.400 0.062 0.000 2.585 525 K HA -0.008 4.313 4.320 0.000 0.000 0.194 525 K C 1.896 178.542 176.600 0.076 0.000 1.037 525 K CA 0.373 56.693 56.287 0.054 0.000 0.964 525 K CB -0.671 31.854 32.500 0.041 0.000 0.787 525 K HN 0.243 nan 8.250 nan 0.000 0.488 526 C N -1.839 117.542 119.300 0.134 0.000 2.541 526 C HA 0.154 4.614 4.460 0.000 0.000 0.284 526 C C 2.226 177.275 174.990 0.099 0.000 1.341 526 C CA 0.108 59.235 59.018 0.182 0.000 1.732 526 C CB -0.582 27.384 27.740 0.376 0.000 2.126 526 C HN 0.273 nan 8.230 nan 0.000 0.505 527 V N 2.328 122.335 119.914 0.155 0.000 2.380 527 V HA -0.221 3.899 4.120 0.000 0.000 0.251 527 V C 2.365 178.417 176.094 -0.069 0.000 1.063 527 V CA 2.128 64.438 62.300 0.016 0.000 1.055 527 V CB -0.617 31.281 31.823 0.126 0.000 0.657 527 V HN 0.521 nan 8.190 nan 0.000 0.455 528 I N 0.385 120.945 120.570 -0.016 0.000 2.163 528 I HA -0.238 3.932 4.170 0.000 0.000 0.243 528 I C 2.716 178.801 176.117 -0.054 0.000 1.085 528 I CA 1.970 63.253 61.300 -0.028 0.000 1.347 528 I CB -1.831 36.166 38.000 -0.006 0.000 1.044 528 I HN 0.326 nan 8.210 nan 0.000 0.408 529 A N 1.228 124.016 122.820 -0.053 0.000 1.841 529 A HA -0.253 4.067 4.320 0.000 0.000 0.216 529 A C 2.395 179.910 177.584 -0.116 0.000 1.199 529 A CA 2.018 54.016 52.037 -0.065 0.000 0.621 529 A CB -1.232 17.740 19.000 -0.046 0.000 0.835 529 A HN 0.377 nan 8.150 nan 0.000 0.445 530 L N -0.085 121.014 121.223 -0.207 0.000 1.997 530 L HA -0.249 4.091 4.340 0.000 0.000 0.216 530 L C 2.381 179.136 176.870 -0.190 0.000 1.074 530 L CA 2.727 57.396 54.840 -0.285 0.000 0.763 530 L CB -0.570 41.134 42.059 -0.592 0.000 0.890 530 L HN 0.642 nan 8.230 nan 0.000 0.434 531 Q N -0.540 119.161 119.800 -0.164 0.000 2.408 531 Q HA -0.139 4.201 4.340 0.000 0.000 0.214 531 Q C 0.930 176.888 176.000 -0.070 0.000 0.957 531 Q CA 0.739 56.481 55.803 -0.101 0.000 0.965 531 Q CB -0.037 28.654 28.738 -0.077 0.000 0.991 531 Q HN 0.720 nan 8.270 nan 0.000 0.505 532 E N -0.351 119.805 120.200 -0.073 0.000 2.614 532 E HA 0.037 4.387 4.350 0.000 0.000 0.192 532 E C -0.542 176.028 176.600 -0.050 0.000 0.930 532 E CA -0.016 56.353 56.400 -0.051 0.000 1.346 532 E CB 0.463 30.138 29.700 -0.042 0.000 1.252 532 E HN 0.254 nan 8.360 nan 0.000 0.647 533 K N 1.277 121.639 120.400 -0.065 0.000 3.130 533 K HA -0.184 4.136 4.320 0.000 0.000 0.282 533 K C -0.419 176.152 176.600 -0.048 0.000 1.145 533 K CA 1.059 57.311 56.287 -0.058 0.000 0.831 533 K CB -1.030 31.444 32.500 -0.044 0.000 1.226 533 K HN 0.184 nan 8.250 nan 0.000 0.478 534 D N 1.494 121.864 120.400 -0.049 0.000 2.671 534 D HA 0.071 4.711 4.640 0.000 0.000 0.228 534 D C 0.807 177.086 176.300 -0.035 0.000 1.102 534 D CA 0.036 54.015 54.000 -0.035 0.000 1.044 534 D CB 0.249 41.031 40.800 -0.029 0.000 1.113 534 D HN 0.006 nan 8.370 nan 0.000 0.480 535 V N 1.453 121.345 119.914 -0.036 0.000 3.398 535 V HA -0.131 3.989 4.120 0.000 0.000 0.275 535 V C 1.768 177.851 176.094 -0.018 0.000 1.207 535 V CA 1.059 63.340 62.300 -0.032 0.000 1.189 535 V CB -0.369 31.436 31.823 -0.030 0.000 0.838 535 V HN 0.436 nan 8.190 nan 0.000 0.546 536 D N 0.917 121.309 120.400 -0.013 0.000 2.652 536 D HA 0.027 4.667 4.640 0.000 0.000 0.261 536 D C 2.207 178.509 176.300 0.002 0.000 1.024 536 D CA 1.192 55.189 54.000 -0.004 0.000 0.958 536 D CB 0.303 41.100 40.800 -0.004 0.000 1.113 536 D HN 0.348 nan 8.370 nan 0.000 0.471 537 G N 1.545 110.345 108.800 0.001 0.000 2.448 537 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 537 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 537 G C 1.648 176.561 174.900 0.022 0.000 1.127 537 G CA 0.827 45.933 45.100 0.010 0.000 0.766 537 G HN 0.281 nan 8.290 nan 0.000 0.552 538 L N 1.065 122.294 121.223 0.010 0.000 1.943 538 L HA -0.064 4.276 4.340 0.000 0.000 0.215 538 L C 2.218 179.118 176.870 0.049 0.000 1.074 538 L CA 2.363 57.216 54.840 0.022 0.000 0.759 538 L CB -0.784 41.263 42.059 -0.021 0.000 0.888 538 L HN 0.130 nan 8.230 nan 0.000 0.433 539 D N -0.715 119.703 120.400 0.029 0.000 2.203 539 D HA -0.277 4.363 4.640 0.000 0.000 0.199 539 D C 2.225 178.557 176.300 0.052 0.000 0.997 539 D CA 1.589 55.611 54.000 0.037 0.000 0.863 539 D CB -0.030 40.782 40.800 0.021 0.000 0.928 539 D HN 0.364 nan 8.370 nan 0.000 0.458 540 R N 0.267 120.794 120.500 0.046 0.000 2.064 540 R HA -0.131 4.209 4.340 0.000 0.000 0.228 540 R C 2.566 178.906 176.300 0.066 0.000 1.144 540 R CA 2.268 58.396 56.100 0.046 0.000 0.932 540 R CB -0.383 29.936 30.300 0.031 0.000 0.833 540 R HN 0.235 nan 8.270 nan 0.000 0.429 541 T N -1.440 113.163 114.554 0.082 0.000 2.746 541 T HA -0.052 4.298 4.350 0.000 0.000 0.267 541 T C 2.020 176.821 174.700 0.167 0.000 1.039 541 T CA 1.081 63.246 62.100 0.108 0.000 1.142 541 T CB -0.532 68.410 68.868 0.123 0.000 0.866 541 T HN 0.338 nan 8.240 nan 0.000 0.444 542 A N 1.925 124.871 122.820 0.209 0.000 1.917 542 A HA 0.116 4.436 4.320 0.000 0.000 0.219 542 A C 2.717 180.447 177.584 0.244 0.000 1.182 542 A CA 1.982 54.206 52.037 0.313 0.000 0.633 542 A CB -1.648 17.462 19.000 0.183 0.000 0.819 542 A HN 0.657 nan 8.150 nan 0.000 0.448 543 G N -1.027 107.858 108.800 0.142 0.000 2.403 543 G HA2 0.106 4.066 3.960 0.000 0.000 0.216 543 G HA3 0.106 4.066 3.960 0.000 0.000 0.216 543 G C 1.720 176.670 174.900 0.083 0.000 1.154 543 G CA 1.192 46.352 45.100 0.101 0.000 0.784 543 G HN 0.811 nan 8.290 nan 0.000 0.538 544 A N 0.664 123.529 122.820 0.075 0.000 1.933 544 A HA 0.058 4.378 4.320 0.000 0.000 0.218 544 A C 2.368 179.978 177.584 0.044 0.000 1.175 544 A CA 1.149 53.216 52.037 0.049 0.000 0.628 544 A CB -0.306 18.716 19.000 0.038 0.000 0.814 544 A HN 0.385 nan 8.150 nan 0.000 0.444 545 I N -0.984 119.622 120.570 0.060 0.000 2.163 545 I HA -0.244 3.926 4.170 0.000 0.000 0.240 545 I C 2.771 178.874 176.117 -0.023 0.000 1.081 545 I CA 1.294 62.585 61.300 -0.014 0.000 1.353 545 I CB -0.339 37.615 38.000 -0.077 0.000 1.054 545 I HN 0.290 nan 8.210 nan 0.000 0.407 546 R N 0.711 121.243 120.500 0.054 0.000 2.091 546 R HA -0.122 4.218 4.340 0.000 0.000 0.238 546 R C 2.357 178.680 176.300 0.038 0.000 1.136 546 R CA 1.449 57.583 56.100 0.057 0.000 0.959 546 R CB -0.865 29.499 30.300 0.107 0.000 0.856 546 R HN 0.459 nan 8.270 nan 0.000 0.437 547 G N 1.390 110.216 108.800 0.044 0.000 2.552 547 G HA2 -0.350 3.610 3.960 0.000 0.000 0.216 547 G HA3 -0.350 3.610 3.960 0.000 0.000 0.216 547 G C 1.465 176.392 174.900 0.046 0.000 1.240 547 G CA 0.999 46.124 45.100 0.041 0.000 0.796 547 G HN 0.179 nan 8.290 nan 0.000 0.568 548 R N 1.184 121.710 120.500 0.043 0.000 2.103 548 R HA -0.006 4.334 4.340 0.000 0.000 0.242 548 R C 2.766 179.089 176.300 0.038 0.000 1.142 548 R CA 1.984 58.117 56.100 0.055 0.000 0.960 548 R CB -1.012 29.315 30.300 0.044 0.000 0.858 548 R HN 0.299 nan 8.270 nan 0.000 0.439 549 A N 0.007 122.827 122.820 -0.001 0.000 1.908 549 A HA -0.093 4.227 4.320 0.000 0.000 0.218 549 A C 2.361 179.960 177.584 0.025 0.000 1.181 549 A CA 1.957 53.982 52.037 -0.020 0.000 0.627 549 A CB -1.055 17.907 19.000 -0.065 0.000 0.818 549 A HN 0.497 nan 8.150 nan 0.000 0.445 550 A N -0.807 122.039 122.820 0.043 0.000 2.014 550 A HA -0.072 4.248 4.320 0.000 0.000 0.218 550 A C 2.208 179.858 177.584 0.110 0.000 1.163 550 A CA 1.451 53.526 52.037 0.063 0.000 0.652 550 A CB -0.426 18.602 19.000 0.045 0.000 0.808 550 A HN 0.558 nan 8.150 nan 0.000 0.449 551 R N -0.307 120.274 120.500 0.135 0.000 2.066 551 R HA -0.074 4.266 4.340 0.000 0.000 0.232 551 R C 1.901 178.390 176.300 0.315 0.000 1.131 551 R CA 1.651 57.877 56.100 0.212 0.000 0.955 551 R CB -0.377 30.071 30.300 0.248 0.000 0.851 551 R HN 0.281 nan 8.270 nan 0.000 0.432 552 V N 1.481 121.581 119.914 0.310 0.000 2.287 552 V HA -0.291 3.829 4.120 0.000 0.000 0.248 552 V C 2.351 178.574 176.094 0.214 0.000 1.053 552 V CA 1.986 64.493 62.300 0.344 0.000 1.027 552 V CB -0.387 31.491 31.823 0.091 0.000 0.646 552 V HN 0.334 nan 8.190 nan 0.000 0.447 553 I N -0.544 120.104 120.570 0.131 0.000 2.127 553 I HA -0.328 3.842 4.170 0.000 0.000 0.241 553 I C 2.532 178.703 176.117 0.089 0.000 1.075 553 I CA 2.284 63.633 61.300 0.083 0.000 1.334 553 I CB -0.600 37.440 38.000 0.066 0.000 1.040 553 I HN 0.400 nan 8.210 nan 0.000 0.405 554 H N 0.668 119.760 119.070 0.037 0.000 2.290 554 H HA -0.165 4.391 4.556 0.000 0.000 0.298 554 H C 2.153 177.477 175.328 -0.006 0.000 1.087 554 H CA 2.302 58.358 56.048 0.013 0.000 1.291 554 H CB -0.293 29.474 29.762 0.009 0.000 1.369 554 H HN 0.050 nan 8.280 nan 0.000 0.492 555 V N -0.287 119.604 119.914 -0.038 0.000 2.332 555 V HA -0.254 3.866 4.120 0.000 0.000 0.248 555 V C 2.623 178.653 176.094 -0.107 0.000 1.055 555 V CA 1.662 63.867 62.300 -0.157 0.000 1.038 555 V CB -0.629 31.005 31.823 -0.315 0.000 0.651 555 V HN 0.344 nan 8.190 nan 0.000 0.450 556 V N -0.252 119.655 119.914 -0.012 0.000 2.379 556 V HA -0.222 3.898 4.120 0.000 0.000 0.245 556 V C 2.502 178.563 176.094 -0.056 0.000 1.044 556 V CA 2.411 64.705 62.300 -0.010 0.000 1.036 556 V CB -0.995 30.834 31.823 0.010 0.000 0.664 556 V HN 0.617 nan 8.190 nan 0.000 0.453 557 T N 0.023 114.531 114.554 -0.077 0.000 2.588 557 T HA -0.211 4.139 4.350 0.000 0.000 0.261 557 T C 2.146 176.786 174.700 -0.101 0.000 1.069 557 T CA 1.990 64.038 62.100 -0.086 0.000 1.172 557 T CB -0.487 68.331 68.868 -0.085 0.000 0.863 557 T HN 0.461 nan 8.240 nan 0.000 0.408 558 S N 1.014 116.597 115.700 -0.195 0.000 2.389 558 S HA -0.138 4.332 4.470 0.000 0.000 0.231 558 S C 1.188 175.744 174.600 -0.073 0.000 1.052 558 S CA 1.160 59.251 58.200 -0.181 0.000 1.053 558 S CB -0.403 62.608 63.200 -0.315 0.000 0.886 558 S HN 0.554 nan 8.310 nan 0.000 0.456 562 N N 0.157 118.892 118.700 0.059 0.000 2.459 562 N HA -0.029 4.711 4.740 0.000 0.000 0.181 562 N C 0.072 175.453 175.510 -0.215 0.000 1.046 562 N CA 0.716 53.706 53.050 -0.099 0.000 0.904 562 N CB 0.416 38.792 38.487 -0.185 0.000 0.964 562 N HN 0.299 nan 8.380 nan 0.000 0.444 563 Y N 1.048 121.374 120.300 0.044 0.000 2.488 563 Y HA 0.260 4.810 4.550 0.000 0.000 0.325 563 Y C 0.770 176.701 175.900 0.052 0.000 1.204 563 Y CA -1.017 57.123 58.100 0.066 0.000 1.229 563 Y CB 0.788 39.343 38.460 0.158 0.000 1.274 563 Y HN -0.192 nan 8.280 nan 0.000 0.493 564 E N 2.742 123.064 120.200 0.205 0.000 2.223 564 E HA 0.208 4.558 4.350 0.000 0.000 0.282 564 E C -2.413 174.265 176.600 0.131 0.000 1.046 564 E CA -1.955 54.517 56.400 0.121 0.000 0.857 564 E CB 0.437 30.186 29.700 0.081 0.000 1.055 564 E HN 0.303 nan 8.360 nan 0.000 0.409 565 P HA -0.018 nan 4.420 nan 0.000 0.253 565 P C -0.383 176.955 177.300 0.063 0.000 1.159 565 P CA 0.427 63.567 63.100 0.067 0.000 0.779 565 P CB 0.587 32.312 31.700 0.042 0.000 0.745 566 G N 0.816 109.657 108.800 0.069 0.000 2.570 566 G HA2 0.205 4.165 3.960 0.000 0.000 0.310 566 G HA3 0.205 4.165 3.960 0.000 0.000 0.310 566 G C 0.411 175.345 174.900 0.056 0.000 1.266 566 G CA -0.077 45.060 45.100 0.061 0.000 0.825 566 G HN 0.352 nan 8.290 nan 0.000 0.483 567 V N 0.125 120.074 119.914 0.058 0.000 2.217 567 V HA -0.244 3.876 4.120 0.000 0.000 0.248 567 V C 2.103 178.230 176.094 0.055 0.000 1.050 567 V CA 3.260 65.588 62.300 0.048 0.000 1.007 567 V CB -1.108 30.747 31.823 0.053 0.000 0.639 567 V HN 0.914 nan 8.190 nan 0.000 0.452 568 Y N 1.440 121.716 120.300 -0.040 0.000 2.003 568 Y HA -0.375 4.175 4.550 0.000 0.000 0.261 568 Y C 2.640 178.487 175.900 -0.087 0.000 1.211 568 Y CA 3.195 61.251 58.100 -0.073 0.000 1.098 568 Y CB -1.325 37.080 38.460 -0.093 0.000 0.925 568 Y HN 0.446 nan 8.280 nan 0.000 0.498 569 T N 0.507 114.989 114.554 -0.121 0.000 2.580 569 T HA -0.273 4.077 4.350 0.000 0.000 0.265 569 T C 1.620 176.207 174.700 -0.187 0.000 1.063 569 T CA 2.155 64.133 62.100 -0.204 0.000 1.170 569 T CB -0.453 68.412 68.868 -0.006 0.000 0.863 569 T HN 0.546 nan 8.240 nan 0.000 0.418 570 E N 0.714 120.857 120.200 -0.094 0.000 2.097 570 E HA -0.184 4.166 4.350 0.000 0.000 0.196 570 E C 2.288 178.827 176.600 -0.102 0.000 1.000 570 E CA 1.088 57.442 56.400 -0.077 0.000 0.804 570 E CB -0.152 29.524 29.700 -0.039 0.000 0.740 570 E HN 0.423 nan 8.360 nan 0.000 0.454 571 K N 0.982 121.312 120.400 -0.118 0.000 2.032 571 K HA -0.163 4.157 4.320 0.000 0.000 0.209 571 K C 2.150 178.652 176.600 -0.163 0.000 1.048 571 K CA 1.301 57.518 56.287 -0.118 0.000 0.927 571 K CB -0.069 32.371 32.500 -0.100 0.000 0.712 571 K HN -0.018 nan 8.250 nan 0.000 0.441 572 V N 1.787 121.540 119.914 -0.268 0.000 2.392 572 V HA -0.239 3.881 4.120 0.000 0.000 0.249 572 V C 2.179 178.162 176.094 -0.184 0.000 1.059 572 V CA 1.573 63.703 62.300 -0.282 0.000 1.051 572 V CB -0.300 31.240 31.823 -0.472 0.000 0.658 572 V HN 0.344 nan 8.190 nan 0.000 0.455 573 L N -0.605 120.522 121.223 -0.161 0.000 2.395 573 L HA -0.064 4.276 4.340 0.000 0.000 0.218 573 L C 2.386 179.209 176.870 -0.077 0.000 1.130 573 L CA 0.987 55.765 54.840 -0.104 0.000 0.826 573 L CB -0.502 41.506 42.059 -0.085 0.000 0.941 573 L HN 0.414 nan 8.230 nan 0.000 0.451 574 E N 0.496 120.648 120.200 -0.080 0.000 2.158 574 E HA -0.094 4.256 4.350 0.000 0.000 0.191 574 E C 2.329 178.893 176.600 -0.060 0.000 0.982 574 E CA 0.920 57.284 56.400 -0.060 0.000 0.823 574 E CB 0.036 29.703 29.700 -0.055 0.000 0.766 574 E HN 0.474 nan 8.360 nan 0.000 0.468 575 A N 1.642 124.417 122.820 -0.075 0.000 1.898 575 A HA -0.167 4.153 4.320 0.000 0.000 0.216 575 A C 2.501 180.045 177.584 -0.066 0.000 1.181 575 A CA 2.053 54.045 52.037 -0.075 0.000 0.620 575 A CB -0.934 18.010 19.000 -0.093 0.000 0.819 575 A HN 0.370 nan 8.150 nan 0.000 0.442 576 T N -1.762 112.753 114.554 -0.064 0.000 2.812 576 T HA -0.094 4.256 4.350 0.000 0.000 0.264 576 T C 1.839 176.519 174.700 -0.034 0.000 1.042 576 T CA 1.471 63.543 62.100 -0.047 0.000 1.140 576 T CB -0.302 68.541 68.868 -0.041 0.000 0.870 576 T HN 0.490 nan 8.240 nan 0.000 0.445 577 K N 0.672 121.051 120.400 -0.034 0.000 2.032 577 K HA 0.037 4.357 4.320 0.000 0.000 0.209 577 K C 2.208 178.795 176.600 -0.022 0.000 1.048 577 K CA 1.314 57.587 56.287 -0.024 0.000 0.927 577 K CB -0.513 31.972 32.500 -0.025 0.000 0.712 577 K HN 0.174 nan 8.250 nan 0.000 0.441 578 L N 1.253 122.458 121.223 -0.029 0.000 2.131 578 L HA -0.130 4.210 4.340 0.000 0.000 0.210 578 L C 1.980 178.834 176.870 -0.027 0.000 1.092 578 L CA 1.257 56.081 54.840 -0.027 0.000 0.759 578 L CB -0.353 41.686 42.059 -0.033 0.000 0.903 578 L HN 0.123 nan 8.230 nan 0.000 0.435 579 L N -1.156 120.046 121.223 -0.034 0.000 2.109 579 L HA -0.107 4.233 4.340 0.000 0.000 0.207 579 L C 2.588 179.446 176.870 -0.020 0.000 1.086 579 L CA 2.015 56.833 54.840 -0.037 0.000 0.760 579 L CB -0.605 41.424 42.059 -0.050 0.000 0.910 579 L HN 0.529 nan 8.230 nan 0.000 0.437 580 S N -1.555 114.139 115.700 -0.010 0.000 2.421 580 S HA 0.020 4.490 4.470 0.000 0.000 0.224 580 S C 1.570 176.175 174.600 0.008 0.000 1.035 580 S CA 0.511 58.712 58.200 0.003 0.000 0.953 580 S CB -0.515 62.690 63.200 0.009 0.000 0.810 580 S HN 0.495 nan 8.310 nan 0.000 0.497 581 N N 0.993 119.695 118.700 0.002 0.000 2.392 581 N HA 0.171 4.911 4.740 0.000 0.000 0.177 581 N C 0.962 176.475 175.510 0.005 0.000 1.066 581 N CA 1.119 54.172 53.050 0.005 0.000 0.895 581 N CB 0.028 38.516 38.487 0.001 0.000 0.988 581 N HN 0.493 nan 8.380 nan 0.000 0.457 582 T N -0.079 114.477 114.554 0.003 0.000 3.221 582 T HA 0.198 4.548 4.350 0.000 0.000 0.250 582 T C 1.050 175.756 174.700 0.011 0.000 0.988 582 T CA -0.147 61.956 62.100 0.004 0.000 1.163 582 T CB 0.296 69.162 68.868 -0.003 0.000 1.098 582 T HN -0.227 nan 8.240 nan 0.000 0.422 586 R N -0.345 120.192 120.500 0.060 0.000 2.062 586 R HA 0.023 4.363 4.340 0.000 0.000 0.231 586 R C 1.957 178.290 176.300 0.056 0.000 1.136 586 R CA 1.538 57.666 56.100 0.046 0.000 0.948 586 R CB -1.156 29.169 30.300 0.041 0.000 0.845 586 R HN 0.248 nan 8.270 nan 0.000 0.430 587 F N 2.254 122.164 119.950 -0.065 0.000 2.063 587 F HA -0.295 4.232 4.527 0.000 0.000 0.298 587 F C 2.215 177.979 175.800 -0.060 0.000 1.109 587 F CA 2.075 60.013 58.000 -0.104 0.000 1.212 587 F CB -0.696 38.245 39.000 -0.098 0.000 0.973 587 F HN -0.010 nan 8.300 nan 0.000 0.480 588 T N 0.442 115.002 114.554 0.010 0.000 2.607 588 T HA -0.264 4.086 4.350 0.000 0.000 0.267 588 T C 1.728 176.368 174.700 -0.099 0.000 1.049 588 T CA 1.993 64.056 62.100 -0.061 0.000 1.162 588 T CB -0.521 68.370 68.868 0.039 0.000 0.863 588 T HN 0.438 nan 8.240 nan 0.000 0.424 589 E N 0.847 121.017 120.200 -0.050 0.000 2.171 589 E HA -0.174 4.176 4.350 0.000 0.000 0.197 589 E C 2.399 178.968 176.600 -0.051 0.000 0.997 589 E CA 0.795 57.173 56.400 -0.037 0.000 0.810 589 E CB -0.117 29.574 29.700 -0.014 0.000 0.738 589 E HN 0.426 nan 8.360 nan 0.000 0.467 590 Q N 0.083 119.825 119.800 -0.098 0.000 2.378 590 Q HA -0.023 4.317 4.340 0.000 0.000 0.205 590 Q C 2.172 178.167 176.000 -0.009 0.000 0.954 590 Q CA 0.559 56.326 55.803 -0.061 0.000 0.901 590 Q CB 0.439 29.099 28.738 -0.130 0.000 0.981 590 Q HN 0.222 nan 8.270 nan 0.000 0.483 591 V N 0.482 120.314 119.914 -0.137 0.000 2.599 591 V HA -0.118 4.002 4.120 0.000 0.000 0.245 591 V C 1.857 177.930 176.094 -0.035 0.000 1.046 591 V CA 1.115 63.373 62.300 -0.070 0.000 1.065 591 V CB -0.175 31.518 31.823 -0.216 0.000 0.703 591 V HN 0.301 nan 8.190 nan 0.000 0.464 592 E N 1.040 121.214 120.200 -0.043 0.000 2.150 592 E HA -0.119 4.231 4.350 0.000 0.000 0.193 592 E C 2.196 178.787 176.600 -0.016 0.000 0.985 592 E CA 1.241 57.627 56.400 -0.023 0.000 0.814 592 E CB -0.255 29.433 29.700 -0.019 0.000 0.752 592 E HN 0.569 nan 8.360 nan 0.000 0.466 593 A N 1.177 123.991 122.820 -0.011 0.000 2.119 593 A HA 0.119 4.439 4.320 0.000 0.000 0.216 593 A C 2.221 179.802 177.584 -0.005 0.000 1.152 593 A CA 1.126 53.162 52.037 -0.003 0.000 0.708 593 A CB -0.217 18.786 19.000 0.006 0.000 0.805 593 A HN 0.264 nan 8.150 nan 0.000 0.460 594 A N 0.095 122.911 122.820 -0.007 0.000 1.843 594 A HA 0.056 4.376 4.320 0.000 0.000 0.213 594 A C 2.185 179.738 177.584 -0.051 0.000 1.202 594 A CA 1.694 53.705 52.037 -0.043 0.000 0.607 594 A CB -1.234 17.718 19.000 -0.079 0.000 0.847 594 A HN 1.029 nan 8.150 nan 0.000 0.445 595 V N -1.373 118.516 119.914 -0.041 0.000 2.867 595 V HA -0.178 3.942 4.120 0.000 0.000 0.260 595 V C 2.049 178.127 176.094 -0.027 0.000 1.099 595 V CA 2.580 64.859 62.300 -0.035 0.000 1.122 595 V CB -0.956 30.852 31.823 -0.025 0.000 0.708 595 V HN 0.549 nan 8.190 nan 0.000 0.490 596 E N 1.828 122.015 120.200 -0.022 0.000 2.028 596 E HA -0.084 4.266 4.350 0.000 0.000 0.191 596 E C 2.143 178.732 176.600 -0.018 0.000 0.988 596 E CA 2.041 58.431 56.400 -0.017 0.000 0.799 596 E CB -0.646 29.046 29.700 -0.012 0.000 0.755 596 E HN 0.638 nan 8.360 nan 0.000 0.447 597 A N 0.457 123.263 122.820 -0.023 0.000 1.854 597 A HA -0.042 4.278 4.320 0.000 0.000 0.214 597 A C 2.310 179.878 177.584 -0.028 0.000 1.192 597 A CA 1.332 53.355 52.037 -0.023 0.000 0.611 597 A CB -0.857 18.127 19.000 -0.026 0.000 0.832 597 A HN 0.294 nan 8.150 nan 0.000 0.442 598 L N -0.240 120.961 121.223 -0.037 0.000 1.944 598 L HA -0.236 4.104 4.340 0.000 0.000 0.218 598 L C 2.817 179.670 176.870 -0.029 0.000 1.075 598 L CA 1.884 56.701 54.840 -0.038 0.000 0.767 598 L CB -1.019 41.010 42.059 -0.050 0.000 0.890 598 L HN 0.312 nan 8.230 nan 0.000 0.434 599 S N -0.567 115.117 115.700 -0.026 0.000 2.400 599 S HA -0.111 4.359 4.470 0.000 0.000 0.232 599 S C 1.242 175.832 174.600 -0.016 0.000 1.025 599 S CA 0.769 58.958 58.200 -0.020 0.000 0.993 599 S CB -0.227 62.963 63.200 -0.017 0.000 0.808 599 S HN 0.360 nan 8.310 nan 0.000 0.478 608 E N 0.198 120.421 120.200 0.038 0.000 2.085 608 E HA -0.257 4.093 4.350 0.000 0.000 0.194 608 E C 1.472 178.155 176.600 0.139 0.000 0.994 608 E CA 1.526 57.963 56.400 0.061 0.000 0.801 608 E CB -0.104 29.596 29.700 -0.001 0.000 0.743 608 E HN 0.470 nan 8.360 nan 0.000 0.453 609 N N 0.674 119.428 118.700 0.090 0.000 2.205 609 N HA -0.250 4.490 4.740 0.000 0.000 0.186 609 N C 1.773 177.343 175.510 0.100 0.000 1.015 609 N CA 1.534 54.638 53.050 0.089 0.000 0.862 609 N CB -0.071 38.449 38.487 0.054 0.000 0.986 609 N HN 0.152 nan 8.380 nan 0.000 0.429 610 E N 0.005 120.265 120.200 0.100 0.000 2.150 610 E HA -0.126 4.224 4.350 0.000 0.000 0.193 610 E C 1.750 178.419 176.600 0.114 0.000 0.985 610 E CA 0.835 57.287 56.400 0.086 0.000 0.814 610 E CB -0.510 29.233 29.700 0.071 0.000 0.752 610 E HN 0.459 nan 8.360 nan 0.000 0.466 611 F N 0.415 120.370 119.950 0.008 0.000 2.074 611 F HA -0.015 4.512 4.527 0.000 0.000 0.293 611 F C 1.942 177.775 175.800 0.056 0.000 1.116 611 F CA 1.510 59.515 58.000 0.009 0.000 1.212 611 F CB -0.240 38.753 39.000 -0.012 0.000 0.998 611 F HN -0.009 nan 8.300 nan 0.000 0.471 612 I N 0.499 121.261 120.570 0.321 0.000 2.315 612 I HA -0.329 3.841 4.170 0.000 0.000 0.251 612 I C 1.692 177.845 176.117 0.061 0.000 1.125 612 I CA 1.644 63.062 61.300 0.196 0.000 1.392 612 I CB -0.589 37.521 38.000 0.183 0.000 1.065 612 I HN 0.207 nan 8.210 nan 0.000 0.424 613 D N 0.726 121.155 120.400 0.049 0.000 2.149 613 D HA -0.059 4.581 4.640 0.000 0.000 0.201 613 D C 2.241 178.543 176.300 0.003 0.000 0.972 613 D CA 1.281 55.298 54.000 0.028 0.000 0.835 613 D CB -0.052 40.767 40.800 0.031 0.000 0.966 613 D HN 0.303 nan 8.370 nan 0.000 0.476 614 A N 0.037 122.837 122.820 -0.034 0.000 1.969 614 A HA -0.105 4.215 4.320 0.000 0.000 0.218 614 A C 2.322 179.919 177.584 0.021 0.000 1.169 614 A CA 1.527 53.548 52.037 -0.027 0.000 0.635 614 A CB -0.374 18.567 19.000 -0.098 0.000 0.810 614 A HN 0.135 nan 8.150 nan 0.000 0.445 615 S N -0.832 114.825 115.700 -0.072 0.000 2.357 615 S HA -0.108 4.362 4.470 0.000 0.000 0.221 615 S C 2.063 176.656 174.600 -0.013 0.000 1.031 615 S CA 1.111 59.301 58.200 -0.017 0.000 0.982 615 S CB -0.317 62.860 63.200 -0.039 0.000 0.853 615 S HN 0.656 nan 8.310 nan 0.000 0.458 616 R N 0.593 121.104 120.500 0.019 0.000 2.120 616 R HA -0.065 4.275 4.340 0.000 0.000 0.234 616 R C 2.144 178.489 176.300 0.076 0.000 1.123 616 R CA 0.871 57.007 56.100 0.060 0.000 0.975 616 R CB -0.344 29.988 30.300 0.053 0.000 0.866 616 R HN 0.268 nan 8.270 nan 0.000 0.446 617 L N 0.417 121.655 121.223 0.024 0.000 2.017 617 L HA -0.153 4.187 4.340 0.000 0.000 0.208 617 L C 2.167 179.014 176.870 -0.038 0.000 1.073 617 L CA 1.477 56.317 54.840 0.001 0.000 0.745 617 L CB -0.495 41.564 42.059 -0.000 0.000 0.894 617 L HN -0.022 nan 8.230 nan 0.000 0.432 618 V N -1.034 118.830 119.914 -0.083 0.000 2.255 618 V HA -0.371 3.749 4.120 0.000 0.000 0.247 618 V C 2.301 178.327 176.094 -0.113 0.000 1.051 618 V CA 2.228 64.429 62.300 -0.164 0.000 1.018 618 V CB -1.102 30.486 31.823 -0.391 0.000 0.641 618 V HN 0.608 nan 8.190 nan 0.000 0.445 619 Y N 1.635 121.843 120.300 -0.153 0.000 2.128 619 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 619 Y C 2.268 178.114 175.900 -0.090 0.000 1.154 619 Y CA 2.163 60.194 58.100 -0.115 0.000 1.149 619 Y CB -0.548 37.859 38.460 -0.089 0.000 0.976 619 Y HN 0.328 nan 8.280 nan 0.000 0.505 620 D N -0.213 120.077 120.400 -0.183 0.000 2.117 620 D HA -0.128 4.512 4.640 0.000 0.000 0.197 620 D C 2.409 178.569 176.300 -0.235 0.000 0.987 620 D CA 1.560 55.422 54.000 -0.231 0.000 0.829 620 D CB -0.903 39.868 40.800 -0.048 0.000 0.961 620 D HN 0.539 nan 8.370 nan 0.000 0.460 621 G N 1.002 109.699 108.800 -0.172 0.000 2.446 621 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 621 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 621 G C 1.558 176.350 174.900 -0.181 0.000 1.168 621 G CA 0.401 45.414 45.100 -0.144 0.000 0.771 621 G HN 0.173 nan 8.290 nan 0.000 0.551 622 I N 0.776 121.206 120.570 -0.233 0.000 2.179 622 I HA -0.115 4.055 4.170 0.000 0.000 0.242 622 I C 2.644 178.594 176.117 -0.278 0.000 1.088 622 I CA 1.192 62.347 61.300 -0.241 0.000 1.357 622 I CB -1.040 36.806 38.000 -0.257 0.000 1.051 622 I HN 0.207 nan 8.210 nan 0.000 0.409 623 R N 0.740 120.991 120.500 -0.416 0.000 2.120 623 R HA -0.193 4.147 4.340 0.000 0.000 0.234 623 R C 1.816 177.991 176.300 -0.208 0.000 1.123 623 R CA 1.650 57.538 56.100 -0.353 0.000 0.975 623 R CB -0.029 29.989 30.300 -0.469 0.000 0.866 623 R HN 0.322 nan 8.270 nan 0.000 0.446 624 D N 0.317 120.606 120.400 -0.185 0.000 2.117 624 D HA -0.123 4.517 4.640 0.000 0.000 0.198 624 D C 1.888 178.118 176.300 -0.115 0.000 0.982 624 D CA 1.073 54.997 54.000 -0.126 0.000 0.828 624 D CB -0.093 40.642 40.800 -0.108 0.000 0.967 624 D HN 0.297 nan 8.370 nan 0.000 0.464 625 I N 0.610 121.105 120.570 -0.124 0.000 2.142 625 I HA -0.260 3.910 4.170 0.000 0.000 0.240 625 I C 2.656 178.713 176.117 -0.100 0.000 1.078 625 I CA 0.954 62.188 61.300 -0.109 0.000 1.343 625 I CB -0.190 37.751 38.000 -0.098 0.000 1.046 625 I HN -0.057 nan 8.210 nan 0.000 0.405 626 R N 1.504 121.941 120.500 -0.105 0.000 2.094 626 R HA -0.273 4.067 4.340 0.000 0.000 0.239 626 R C 2.354 178.617 176.300 -0.062 0.000 1.137 626 R CA 2.208 58.260 56.100 -0.081 0.000 0.943 626 R CB -0.249 29.990 30.300 -0.101 0.000 0.850 626 R HN 0.179 nan 8.270 nan 0.000 0.433 627 K N -0.322 120.035 120.400 -0.071 0.000 2.152 627 K HA -0.123 4.197 4.320 0.000 0.000 0.206 627 K C 1.827 178.404 176.600 -0.038 0.000 1.048 627 K CA 1.385 57.643 56.287 -0.048 0.000 0.933 627 K CB -0.104 32.364 32.500 -0.054 0.000 0.721 627 K HN 0.319 nan 8.250 nan 0.000 0.447 628 A N 0.289 123.070 122.820 -0.065 0.000 1.872 628 A HA -0.075 4.245 4.320 0.000 0.000 0.214 628 A C 2.126 179.661 177.584 -0.082 0.000 1.187 628 A CA 1.437 53.423 52.037 -0.085 0.000 0.614 628 A CB -0.539 18.380 19.000 -0.135 0.000 0.826 628 A HN 0.145 nan 8.150 nan 0.000 0.442 629 V N 0.254 120.117 119.914 -0.085 0.000 2.867 629 V HA -0.102 4.018 4.120 0.000 0.000 0.260 629 V C 1.404 177.576 176.094 0.131 0.000 1.099 629 V CA 0.858 63.137 62.300 -0.034 0.000 1.122 629 V CB -0.985 30.821 31.823 -0.027 0.000 0.708 629 V HN 0.394 nan 8.190 nan 0.000 0.490 630 L N 0.000 121.270 121.223 0.078 0.000 2.949 630 L HA 0.000 4.340 4.340 0.000 0.000 0.249 630 L CA 0.000 54.882 54.840 0.070 0.000 0.813 630 L CB 0.000 42.074 42.059 0.025 0.000 0.961 630 L HN 0.000 nan 8.230 nan 0.000 0.502