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 3bpz_1_D DATA FIRST_RESID 443 DATA SEQUENCE DSSRRQYQEK YKQVEQYMSF HKLPADFRQK IHDYYEHRYQ GKMFDEDSIL DATA SEQUENCE GELNGPLREK IVNFNCRKLV ASMPLFANAD PNFVTAMLTK LKFEVFQPGD DATA SEQUENCE YIIREGTIGK KMYFIQHGVV SVLTKGNKEM KLSDGSYFGE ICLLTRGRRT DATA SEQUENCE ASVRADTYCR LYSLSVDNFN EVLEEYPMMR RAFETVAIDR LDRI 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 443 D HA 0.000 nan 4.640 nan 0.000 0.175 443 D C 0.000 176.297 176.300 -0.004 0.000 2.045 443 D CA 0.000 54.002 54.000 0.003 0.000 0.868 443 D CB 0.000 40.801 40.800 0.002 0.000 0.688 444 S N 0.878 116.580 115.700 0.004 0.000 2.374 444 S HA -0.205 4.265 4.470 0.000 0.000 0.227 444 S C 2.406 176.980 174.600 -0.042 0.000 1.037 444 S CA 2.583 60.779 58.200 -0.005 0.000 1.024 444 S CB -0.637 62.571 63.200 0.013 0.000 0.861 444 S HN 1.252 nan 8.310 nan 0.000 0.456 445 S N 2.168 117.823 115.700 -0.076 0.000 2.406 445 S HA 0.023 4.493 4.470 0.000 0.000 0.228 445 S C 2.208 176.689 174.600 -0.198 0.000 1.020 445 S CA 0.868 58.917 58.200 -0.251 0.000 0.965 445 S CB -0.945 61.963 63.200 -0.486 0.000 0.798 445 S HN 0.845 nan 8.310 nan 0.000 0.488 446 R N 1.401 121.841 120.500 -0.100 0.000 2.073 446 R HA 0.177 4.517 4.340 0.000 0.000 0.229 446 R C 2.772 179.084 176.300 0.020 0.000 1.120 446 R CA 1.920 57.992 56.100 -0.047 0.000 0.967 446 R CB -2.034 28.241 30.300 -0.042 0.000 0.862 446 R HN 0.740 nan 8.270 nan 0.000 0.436 447 R N -0.148 120.353 120.500 0.002 0.000 2.091 447 R HA -0.133 4.208 4.340 0.000 0.000 0.238 447 R C 2.811 179.116 176.300 0.009 0.000 1.136 447 R CA 2.631 58.738 56.100 0.012 0.000 0.959 447 R CB -1.844 28.456 30.300 -0.000 0.000 0.856 447 R HN 0.845 nan 8.270 nan 0.000 0.437 448 Q N -0.493 119.296 119.800 -0.019 0.000 2.061 448 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 448 Q C 2.158 178.148 176.000 -0.016 0.000 0.984 448 Q CA 1.982 57.761 55.803 -0.039 0.000 0.846 448 Q CB -1.164 27.521 28.738 -0.087 0.000 0.902 448 Q HN 0.922 nan 8.270 nan 0.000 0.421 449 Y N 0.959 121.189 120.300 -0.116 0.000 2.128 449 Y HA -0.171 4.379 4.550 0.000 0.000 0.284 449 Y C 2.908 178.799 175.900 -0.016 0.000 1.154 449 Y CA 3.596 61.652 58.100 -0.074 0.000 1.149 449 Y CB -0.582 37.836 38.460 -0.070 0.000 0.976 449 Y HN 0.477 nan 8.280 nan 0.000 0.505 450 Q N 0.335 120.237 119.800 0.170 0.000 2.084 450 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 450 Q C 2.088 178.084 176.000 -0.007 0.000 0.978 450 Q CA 2.653 58.516 55.803 0.100 0.000 0.844 450 Q CB -1.679 27.128 28.738 0.116 0.000 0.898 450 Q HN 0.760 nan 8.270 nan 0.000 0.426 451 E N 0.431 120.615 120.200 -0.027 0.000 2.072 451 E HA -0.044 4.306 4.350 0.000 0.000 0.190 451 E C 2.376 178.913 176.600 -0.105 0.000 0.982 451 E CA 2.308 58.676 56.400 -0.053 0.000 0.803 451 E CB -1.148 28.528 29.700 -0.040 0.000 0.755 451 E HN 0.897 nan 8.360 nan 0.000 0.453 452 K N -0.364 119.955 120.400 -0.135 0.000 2.097 452 K HA -0.084 4.236 4.320 0.000 0.000 0.206 452 K C 2.117 178.545 176.600 -0.287 0.000 1.049 452 K CA 1.561 57.739 56.287 -0.182 0.000 0.933 452 K CB -1.062 31.334 32.500 -0.174 0.000 0.717 452 K HN 0.610 nan 8.250 nan 0.000 0.442 453 Y N 1.638 121.654 120.300 -0.472 0.000 2.314 453 Y HA -0.057 4.494 4.550 0.000 0.000 0.293 453 Y C 2.894 178.608 175.900 -0.310 0.000 1.129 453 Y CA 2.455 60.218 58.100 -0.561 0.000 1.201 453 Y CB -0.362 37.678 38.460 -0.701 0.000 0.999 453 Y HN 0.346 nan 8.280 nan 0.000 0.541 454 K N 0.129 120.379 120.400 -0.252 0.000 2.063 454 K HA -0.220 4.100 4.320 0.000 0.000 0.208 454 K C 2.102 178.557 176.600 -0.241 0.000 1.048 454 K CA 2.302 58.464 56.287 -0.210 0.000 0.928 454 K CB -1.792 30.654 32.500 -0.089 0.000 0.713 454 K HN 0.603 nan 8.250 nan 0.000 0.442 455 Q N 0.301 119.971 119.800 -0.217 0.000 2.096 455 Q HA -0.038 4.302 4.340 0.000 0.000 0.204 455 Q C 2.597 178.490 176.000 -0.179 0.000 0.982 455 Q CA 2.004 57.711 55.803 -0.160 0.000 0.850 455 Q CB -1.075 27.584 28.738 -0.132 0.000 0.901 455 Q HN 0.512 nan 8.270 nan 0.000 0.422 456 V N 1.039 120.740 119.914 -0.356 0.000 2.295 456 V HA -0.222 3.898 4.120 0.000 0.000 0.246 456 V C 2.935 178.852 176.094 -0.294 0.000 1.049 456 V CA 2.520 64.602 62.300 -0.363 0.000 1.024 456 V CB -1.251 30.169 31.823 -0.672 0.000 0.648 456 V HN 0.867 nan 8.190 nan 0.000 0.447 457 E N -0.385 119.493 120.200 -0.536 0.000 2.085 457 E HA -0.356 3.994 4.350 0.000 0.000 0.194 457 E C 1.987 178.539 176.600 -0.080 0.000 0.994 457 E CA 1.968 58.188 56.400 -0.299 0.000 0.801 457 E CB -0.698 28.820 29.700 -0.303 0.000 0.743 457 E HN 0.799 nan 8.360 nan 0.000 0.453 458 Q N -1.822 117.937 119.800 -0.067 0.000 2.119 458 Q HA -0.046 4.294 4.340 0.000 0.000 0.201 458 Q C 2.178 178.229 176.000 0.085 0.000 0.972 458 Q CA 1.369 57.175 55.803 0.005 0.000 0.847 458 Q CB -0.279 28.447 28.738 -0.020 0.000 0.903 458 Q HN 0.784 nan 8.270 nan 0.000 0.433 459 Y N 0.989 121.286 120.300 -0.004 0.000 2.128 459 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 459 Y C 2.007 178.044 175.900 0.230 0.000 1.154 459 Y CA 1.748 59.915 58.100 0.111 0.000 1.149 459 Y CB -0.042 38.467 38.460 0.081 0.000 0.976 459 Y HN 0.038 nan 8.280 nan 0.000 0.505 460 M N -1.107 118.635 119.600 0.236 0.000 2.159 460 M HA -0.207 4.273 4.480 0.000 0.000 0.263 460 M C 2.574 178.927 176.300 0.089 0.000 1.063 460 M CA 1.767 57.176 55.300 0.181 0.000 1.110 460 M CB -0.493 32.229 32.600 0.202 0.000 1.374 460 M HN 0.327 nan 8.290 nan 0.000 0.411 461 S N 0.417 116.156 115.700 0.064 0.000 2.355 461 S HA -0.155 4.315 4.470 0.000 0.000 0.222 461 S C 1.763 176.359 174.600 -0.007 0.000 1.031 461 S CA 1.079 59.298 58.200 0.031 0.000 0.993 461 S CB -0.358 62.861 63.200 0.032 0.000 0.859 461 S HN 0.462 nan 8.310 nan 0.000 0.453 462 F N 2.312 122.158 119.950 -0.173 0.000 2.120 462 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 462 F C 2.261 177.813 175.800 -0.412 0.000 1.095 462 F CA 2.148 59.964 58.000 -0.307 0.000 1.249 462 F CB -0.398 38.357 39.000 -0.409 0.000 0.995 462 F HN 0.388 nan 8.300 nan 0.000 0.480 463 H N 0.448 119.420 119.070 -0.163 0.000 2.539 463 H HA 0.161 4.717 4.556 0.000 0.000 0.267 463 H C 1.442 176.672 175.328 -0.164 0.000 0.982 463 H CA 0.954 56.865 56.048 -0.228 0.000 1.146 463 H CB -0.572 29.026 29.762 -0.273 0.000 1.382 463 H HN 0.225 nan 8.280 nan 0.000 0.577 464 K N 0.717 121.080 120.400 -0.061 0.000 3.117 464 K HA -0.170 4.150 4.320 0.000 0.000 0.269 464 K C 0.250 176.856 176.600 0.009 0.000 1.098 464 K CA 0.890 57.151 56.287 -0.044 0.000 0.785 464 K CB -2.913 29.536 32.500 -0.085 0.000 1.242 464 K HN 0.356 nan 8.250 nan 0.000 0.491 465 L N -0.439 120.819 121.223 0.059 0.000 2.461 465 L HA 0.327 4.667 4.340 0.000 0.000 0.272 465 L C -1.594 175.341 176.870 0.109 0.000 1.197 465 L CA -1.986 52.913 54.840 0.098 0.000 0.836 465 L CB 0.580 42.770 42.059 0.218 0.000 1.105 465 L HN 0.184 nan 8.230 nan 0.000 0.477 466 P HA 0.064 nan 4.420 nan 0.000 0.272 466 P C 0.133 177.516 177.300 0.139 0.000 1.223 466 P CA -0.228 62.933 63.100 0.102 0.000 0.784 466 P CB 0.838 32.590 31.700 0.088 0.000 0.923 467 A N 2.640 125.521 122.820 0.102 0.000 1.940 467 A HA -0.233 4.087 4.320 0.000 0.000 0.219 467 A C 1.715 179.368 177.584 0.115 0.000 1.176 467 A CA 2.189 54.287 52.037 0.101 0.000 0.631 467 A CB -1.386 17.659 19.000 0.074 0.000 0.814 467 A HN 0.671 nan 8.150 nan 0.000 0.446 468 D N -1.112 119.360 120.400 0.119 0.000 2.144 468 D HA -0.199 4.441 4.640 0.000 0.000 0.199 468 D C 1.657 178.046 176.300 0.149 0.000 0.984 468 D CA 1.285 55.356 54.000 0.120 0.000 0.834 468 D CB -0.763 40.101 40.800 0.107 0.000 0.955 468 D HN 0.408 nan 8.370 nan 0.000 0.465 469 F N 1.501 121.494 119.950 0.072 0.000 2.186 469 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 469 F C 2.405 178.276 175.800 0.117 0.000 1.090 469 F CA 1.001 59.051 58.000 0.084 0.000 1.307 469 F CB -0.041 39.001 39.000 0.070 0.000 1.019 469 F HN -0.207 nan 8.300 nan 0.000 0.489 470 R N -0.353 120.234 120.500 0.146 0.000 2.091 470 R HA -0.235 4.105 4.340 0.000 0.000 0.238 470 R C 2.176 178.521 176.300 0.075 0.000 1.136 470 R CA 1.698 57.859 56.100 0.103 0.000 0.959 470 R CB -0.701 29.685 30.300 0.143 0.000 0.856 470 R HN 0.288 nan 8.270 nan 0.000 0.437 471 Q N 1.371 121.216 119.800 0.076 0.000 2.124 471 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 471 Q C 1.881 177.919 176.000 0.064 0.000 0.977 471 Q CA 1.706 57.561 55.803 0.086 0.000 0.850 471 Q CB -0.053 28.735 28.738 0.082 0.000 0.901 471 Q HN 0.166 nan 8.270 nan 0.000 0.429 472 K N -0.436 119.952 120.400 -0.019 0.000 2.057 472 K HA -0.124 4.196 4.320 0.000 0.000 0.207 472 K C 1.789 178.366 176.600 -0.038 0.000 1.049 472 K CA 1.321 57.574 56.287 -0.057 0.000 0.931 472 K CB -0.115 32.289 32.500 -0.161 0.000 0.714 472 K HN 0.247 nan 8.250 nan 0.000 0.440 473 I N 1.085 121.573 120.570 -0.137 0.000 2.252 473 I HA -0.234 3.936 4.170 0.000 0.000 0.245 473 I C 2.877 179.252 176.117 0.431 0.000 1.102 473 I CA 2.042 63.406 61.300 0.107 0.000 1.385 473 I CB -1.704 36.325 38.000 0.049 0.000 1.064 473 I HN 0.459 nan 8.210 nan 0.000 0.414 474 H N 0.765 120.034 119.070 0.332 0.000 2.319 474 H HA -0.232 4.324 4.556 0.000 0.000 0.297 474 H C 1.918 177.368 175.328 0.203 0.000 1.097 474 H CA 2.287 58.468 56.048 0.222 0.000 1.285 474 H CB -0.960 28.890 29.762 0.146 0.000 1.368 474 H HN 0.316 nan 8.280 nan 0.000 0.495 475 D N -0.841 119.691 120.400 0.220 0.000 2.117 475 D HA -0.127 4.513 4.640 0.000 0.000 0.197 475 D C 2.004 178.509 176.300 0.343 0.000 0.987 475 D CA 1.470 55.629 54.000 0.266 0.000 0.829 475 D CB -0.808 40.144 40.800 0.252 0.000 0.961 475 D HN 0.763 nan 8.370 nan 0.000 0.460 476 Y N 0.330 120.761 120.300 0.219 0.000 2.128 476 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 476 Y C 2.137 178.139 175.900 0.170 0.000 1.154 476 Y CA 1.595 59.796 58.100 0.168 0.000 1.149 476 Y CB -0.691 37.798 38.460 0.049 0.000 0.976 476 Y HN -0.028 nan 8.280 nan 0.000 0.505 477 Y N 0.448 120.845 120.300 0.161 0.000 2.181 477 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 477 Y C 2.862 178.876 175.900 0.190 0.000 1.146 477 Y CA 2.419 60.635 58.100 0.193 0.000 1.164 477 Y CB -0.952 37.665 38.460 0.263 0.000 0.982 477 Y HN 0.373 nan 8.280 nan 0.000 0.515 478 E N -0.210 120.151 120.200 0.267 0.000 2.051 478 E HA -0.228 4.122 4.350 0.000 0.000 0.192 478 E C 1.831 178.394 176.600 -0.062 0.000 0.991 478 E CA 1.903 58.364 56.400 0.103 0.000 0.799 478 E CB -1.109 28.613 29.700 0.037 0.000 0.748 478 E HN 0.685 nan 8.360 nan 0.000 0.449 479 H N -1.121 117.849 119.070 -0.166 0.000 2.363 479 H HA 0.001 4.557 4.556 -0.000 0.000 0.301 479 H C 2.536 177.704 175.328 -0.268 0.000 1.074 479 H CA 1.774 57.672 56.048 -0.250 0.000 1.354 479 H CB 0.281 29.838 29.762 -0.342 0.000 1.397 479 H HN 0.296 nan 8.280 nan 0.000 0.516 480 R N 0.615 120.889 120.500 -0.378 0.000 2.073 480 R HA -0.105 4.235 4.340 0.000 0.000 0.229 480 R C 1.197 177.149 176.300 -0.580 0.000 1.120 480 R CA 1.517 57.219 56.100 -0.663 0.000 0.967 480 R CB -0.378 29.074 30.300 -1.415 0.000 0.862 480 R HN 0.248 nan 8.270 nan 0.000 0.436 481 Y N -0.189 120.104 120.300 -0.012 0.000 2.498 481 Y HA 0.321 4.871 4.550 0.000 0.000 0.259 481 Y C 0.180 176.063 175.900 -0.027 0.000 1.086 481 Y CA -0.017 58.134 58.100 0.086 0.000 1.287 481 Y CB 0.250 38.878 38.460 0.281 0.000 1.146 481 Y HN 0.052 nan 8.280 nan 0.000 0.523 482 Q N 0.008 119.802 119.800 -0.011 0.000 2.475 482 Q HA -0.254 4.086 4.340 0.000 0.000 0.280 482 Q C 1.271 177.068 176.000 -0.337 0.000 1.234 482 Q CA 0.671 56.376 55.803 -0.163 0.000 0.873 482 Q CB -1.959 26.717 28.738 -0.104 0.000 1.256 482 Q HN 0.786 nan 8.270 nan 0.000 0.475 483 G N -2.699 105.618 108.800 -0.805 0.000 2.179 483 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 483 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 483 G C 0.029 174.470 174.900 -0.766 0.000 0.977 483 G CA 0.754 45.048 45.100 -1.344 0.000 0.641 483 G HN 0.864 nan 8.290 nan 0.000 0.533 484 K N -0.426 119.761 120.400 -0.354 0.000 2.422 484 K HA 0.945 5.265 4.320 0.000 0.000 0.251 484 K C -0.543 175.942 176.600 -0.192 0.000 0.933 484 K CA -0.247 55.891 56.287 -0.247 0.000 0.798 484 K CB 1.574 33.942 32.500 -0.221 0.000 1.238 484 K HN 0.460 nan 8.250 nan 0.000 0.428 485 M N 1.812 121.164 119.600 -0.415 0.000 2.457 485 M HA 0.768 5.248 4.480 0.000 0.000 0.300 485 M C -1.543 174.367 176.300 -0.651 0.000 1.141 485 M CA -0.779 54.303 55.300 -0.365 0.000 0.901 485 M CB 1.893 34.385 32.600 -0.181 0.000 1.687 485 M HN 0.680 nan 8.290 nan 0.000 0.449 486 F N -0.164 119.821 119.950 0.058 0.000 2.565 486 F HA 0.300 4.827 4.527 0.000 0.000 0.313 486 F C 0.051 175.877 175.800 0.044 0.000 1.091 486 F CA -1.032 56.997 58.000 0.049 0.000 0.915 486 F CB 1.283 40.317 39.000 0.056 0.000 1.208 486 F HN 0.401 nan 8.300 nan 0.000 0.453 487 D N 2.370 122.897 120.400 0.211 0.000 2.508 487 D HA 0.213 4.853 4.640 0.000 0.000 0.224 487 D C 1.096 177.483 176.300 0.145 0.000 1.171 487 D CA 0.455 54.538 54.000 0.139 0.000 1.006 487 D CB 0.781 41.634 40.800 0.089 0.000 1.073 487 D HN 0.820 nan 8.370 nan 0.000 0.513 488 E N 2.726 123.021 120.200 0.159 0.000 2.072 488 E HA -0.209 4.141 4.350 0.000 0.000 0.191 488 E C 1.454 178.099 176.600 0.075 0.000 0.985 488 E CA 1.271 57.740 56.400 0.114 0.000 0.801 488 E CB -0.457 29.320 29.700 0.128 0.000 0.750 488 E HN 0.428 nan 8.360 nan 0.000 0.452 489 D N -0.002 120.445 120.400 0.079 0.000 2.123 489 D HA -0.144 4.496 4.640 0.000 0.000 0.196 489 D C 2.199 178.526 176.300 0.045 0.000 0.992 489 D CA 1.862 55.897 54.000 0.059 0.000 0.833 489 D CB -0.501 40.334 40.800 0.059 0.000 0.954 489 D HN 0.421 nan 8.370 nan 0.000 0.455 490 S N -0.433 115.297 115.700 0.050 0.000 2.355 490 S HA -0.088 4.382 4.470 0.000 0.000 0.222 490 S C 2.120 176.739 174.600 0.033 0.000 1.031 490 S CA 0.630 58.854 58.200 0.040 0.000 0.993 490 S CB -0.290 62.938 63.200 0.046 0.000 0.859 490 S HN 0.167 nan 8.310 nan 0.000 0.453 491 I N 1.413 122.006 120.570 0.038 0.000 2.142 491 I HA -0.178 3.992 4.170 0.000 0.000 0.240 491 I C 2.261 178.380 176.117 0.003 0.000 1.078 491 I CA 1.241 62.552 61.300 0.019 0.000 1.343 491 I CB -0.373 37.633 38.000 0.010 0.000 1.046 491 I HN 0.307 nan 8.210 nan 0.000 0.405 492 L N 0.274 121.501 121.223 0.006 0.000 2.131 492 L HA -0.131 4.209 4.340 0.000 0.000 0.210 492 L C 2.594 179.465 176.870 0.001 0.000 1.092 492 L CA 1.400 56.239 54.840 -0.002 0.000 0.759 492 L CB -1.165 40.896 42.059 0.003 0.000 0.903 492 L HN 0.352 nan 8.230 nan 0.000 0.435 493 G N -0.432 108.374 108.800 0.010 0.000 2.471 493 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 493 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 493 G C 1.402 176.305 174.900 0.005 0.000 1.125 493 G CA 0.297 45.402 45.100 0.010 0.000 0.775 493 G HN 0.425 nan 8.290 nan 0.000 0.548 494 E N -0.474 119.728 120.200 0.004 0.000 2.358 494 E HA 0.137 4.487 4.350 0.000 0.000 0.195 494 E C 1.157 177.753 176.600 -0.006 0.000 1.010 494 E CA -0.254 56.146 56.400 0.000 0.000 0.856 494 E CB 0.082 29.783 29.700 0.002 0.000 0.795 494 E HN 0.384 nan 8.360 nan 0.000 0.504 495 L N 0.975 122.192 121.223 -0.010 0.000 2.682 495 L HA 0.192 4.532 4.340 0.000 0.000 0.209 495 L C 0.816 177.678 176.870 -0.013 0.000 1.195 495 L CA -0.548 54.283 54.840 -0.016 0.000 0.869 495 L CB 0.088 42.133 42.059 -0.023 0.000 1.599 495 L HN 0.120 nan 8.230 nan 0.000 0.518 496 N N -1.706 116.984 118.700 -0.016 0.000 2.619 496 N HA 0.273 5.013 4.740 0.000 0.000 0.294 496 N C 0.622 176.122 175.510 -0.016 0.000 1.279 496 N CA -0.304 52.738 53.050 -0.014 0.000 0.867 496 N CB 1.598 40.077 38.487 -0.013 0.000 1.329 496 N HN 0.514 nan 8.380 nan 0.000 0.557 497 G N 0.276 109.068 108.800 -0.013 0.000 2.480 497 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 497 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 497 G C -0.826 174.062 174.900 -0.020 0.000 1.200 497 G CA 1.015 46.106 45.100 -0.014 0.000 0.782 497 G HN 0.487 nan 8.290 nan 0.000 0.554 498 P HA -0.071 nan 4.420 nan 0.000 0.216 498 P C 2.027 179.309 177.300 -0.029 0.000 1.153 498 P CA 0.854 63.941 63.100 -0.022 0.000 0.858 498 P CB -0.118 31.570 31.700 -0.019 0.000 0.789 499 L N -1.415 119.790 121.223 -0.032 0.000 2.072 499 L HA -0.093 4.247 4.340 0.000 0.000 0.205 499 L C 2.668 179.512 176.870 -0.042 0.000 1.079 499 L CA 1.340 56.155 54.840 -0.041 0.000 0.752 499 L CB -0.596 41.438 42.059 -0.042 0.000 0.906 499 L HN -0.136 nan 8.230 nan 0.000 0.436 500 R N 0.178 120.657 120.500 -0.036 0.000 2.091 500 R HA -0.177 4.163 4.340 0.000 0.000 0.238 500 R C 2.160 178.435 176.300 -0.042 0.000 1.136 500 R CA 1.529 57.607 56.100 -0.036 0.000 0.959 500 R CB -0.265 30.019 30.300 -0.028 0.000 0.856 500 R HN 0.482 nan 8.270 nan 0.000 0.437 501 E N 0.319 120.494 120.200 -0.042 0.000 2.106 501 E HA -0.157 4.193 4.350 0.000 0.000 0.192 501 E C 1.980 178.551 176.600 -0.047 0.000 0.984 501 E CA 0.576 56.945 56.400 -0.052 0.000 0.806 501 E CB 0.037 29.709 29.700 -0.046 0.000 0.750 501 E HN 0.078 nan 8.360 nan 0.000 0.458 502 K N 1.463 121.841 120.400 -0.037 0.000 2.026 502 K HA -0.148 4.172 4.320 0.000 0.000 0.208 502 K C 2.001 178.598 176.600 -0.005 0.000 1.048 502 K CA 1.126 57.398 56.287 -0.025 0.000 0.929 502 K CB -0.310 32.165 32.500 -0.043 0.000 0.713 502 K HN 0.145 nan 8.250 nan 0.000 0.439 503 I N 0.301 120.855 120.570 -0.027 0.000 2.179 503 I HA -0.266 3.904 4.170 0.000 0.000 0.242 503 I C 2.466 178.590 176.117 0.013 0.000 1.088 503 I CA 0.908 62.202 61.300 -0.010 0.000 1.357 503 I CB -0.309 37.665 38.000 -0.044 0.000 1.051 503 I HN -0.046 nan 8.210 nan 0.000 0.409 504 V N 1.175 121.066 119.914 -0.038 0.000 2.358 504 V HA -0.248 3.872 4.120 0.000 0.000 0.246 504 V C 2.209 178.232 176.094 -0.118 0.000 1.047 504 V CA 2.001 64.249 62.300 -0.087 0.000 1.035 504 V CB -0.592 31.158 31.823 -0.121 0.000 0.658 504 V HN 0.439 nan 8.190 nan 0.000 0.452 505 N N -0.532 118.114 118.700 -0.092 0.000 2.104 505 N HA -0.192 4.548 4.740 0.000 0.000 0.190 505 N C 1.775 177.253 175.510 -0.052 0.000 1.024 505 N CA 2.025 55.014 53.050 -0.102 0.000 0.853 505 N CB -0.357 38.088 38.487 -0.070 0.000 1.008 505 N HN 0.595 nan 8.380 nan 0.000 0.424 506 F N 2.576 122.456 119.950 -0.116 0.000 2.084 506 F HA -0.066 4.461 4.527 0.000 0.000 0.296 506 F C 2.024 177.765 175.800 -0.099 0.000 1.111 506 F CA 1.194 59.136 58.000 -0.096 0.000 1.224 506 F CB -0.362 38.589 39.000 -0.083 0.000 0.991 506 F HN -0.042 nan 8.300 nan 0.000 0.471 507 N N -0.367 118.345 118.700 0.021 0.000 2.205 507 N HA -0.176 4.564 4.740 0.000 0.000 0.186 507 N C 1.389 176.802 175.510 -0.162 0.000 1.015 507 N CA 1.552 54.561 53.050 -0.069 0.000 0.862 507 N CB -0.840 37.638 38.487 -0.015 0.000 0.986 507 N HN 0.297 nan 8.380 nan 0.000 0.429 508 C N 0.777 119.950 119.300 -0.212 0.000 2.884 508 C HA 0.223 4.683 4.460 0.000 0.000 0.287 508 C C 2.085 176.937 174.990 -0.231 0.000 1.310 508 C CA -0.842 58.021 59.018 -0.258 0.000 1.725 508 C CB -0.734 26.749 27.740 -0.428 0.000 2.060 508 C HN 0.477 nan 8.230 nan 0.000 0.618 509 R N 1.704 122.058 120.500 -0.243 0.000 2.115 509 R HA -0.072 4.268 4.340 0.000 0.000 0.230 509 R C 2.045 178.265 176.300 -0.133 0.000 1.111 509 R CA 1.907 57.886 56.100 -0.201 0.000 0.976 509 R CB -0.464 29.694 30.300 -0.236 0.000 0.870 509 R HN 0.416 nan 8.270 nan 0.000 0.445 510 K N 2.378 122.703 120.400 -0.125 0.000 2.031 510 K HA 0.077 4.397 4.320 0.000 0.000 0.205 510 K C 2.147 178.753 176.600 0.011 0.000 1.049 510 K CA 1.124 57.379 56.287 -0.053 0.000 0.939 510 K CB -0.953 31.516 32.500 -0.052 0.000 0.717 510 K HN 0.230 nan 8.250 nan 0.000 0.438 511 L N 1.032 122.268 121.223 0.021 0.000 2.013 511 L HA -0.190 4.150 4.340 0.000 0.000 0.212 511 L C 2.399 179.332 176.870 0.106 0.000 1.073 511 L CA 2.092 56.987 54.840 0.092 0.000 0.753 511 L CB -0.662 41.438 42.059 0.067 0.000 0.890 511 L HN 0.264 nan 8.230 nan 0.000 0.432 512 V N 0.492 120.402 119.914 -0.006 0.000 2.287 512 V HA -0.291 3.829 4.120 0.000 0.000 0.248 512 V C 2.955 179.117 176.094 0.113 0.000 1.053 512 V CA 1.718 64.046 62.300 0.045 0.000 1.027 512 V CB -1.084 30.673 31.823 -0.111 0.000 0.646 512 V HN 0.616 nan 8.190 nan 0.000 0.447 513 A N 0.533 123.383 122.820 0.050 0.000 1.978 513 A HA -0.211 4.109 4.320 0.000 0.000 0.220 513 A C 2.471 180.101 177.584 0.076 0.000 1.170 513 A CA 2.229 54.296 52.037 0.050 0.000 0.636 513 A CB -0.668 18.341 19.000 0.016 0.000 0.810 513 A HN 0.712 nan 8.150 nan 0.000 0.448 514 S N -1.456 114.305 115.700 0.101 0.000 2.522 514 S HA 0.222 4.692 4.470 0.000 0.000 0.227 514 S C 0.648 175.325 174.600 0.129 0.000 0.986 514 S CA 0.260 58.528 58.200 0.112 0.000 0.929 514 S CB -0.293 62.986 63.200 0.131 0.000 0.769 514 S HN 0.436 nan 8.310 nan 0.000 0.529 515 M N 1.350 121.049 119.600 0.165 0.000 2.134 515 M HA 0.392 4.872 4.480 0.000 0.000 0.310 515 M C -2.403 173.954 176.300 0.095 0.000 0.966 515 M CA -2.230 53.159 55.300 0.148 0.000 0.922 515 M CB 2.153 34.890 32.600 0.228 0.000 1.537 515 M HN -0.144 nan 8.290 nan 0.000 0.424 516 P HA -0.209 nan 4.420 nan 0.000 0.217 516 P C 1.504 178.796 177.300 -0.013 0.000 1.151 516 P CA 1.008 64.118 63.100 0.016 0.000 0.849 516 P CB 0.081 31.776 31.700 -0.008 0.000 0.787 517 L N -1.523 119.651 121.223 -0.082 0.000 2.030 517 L HA -0.249 4.091 4.340 0.000 0.000 0.222 517 L C 1.977 178.772 176.870 -0.125 0.000 1.082 517 L CA 2.295 57.001 54.840 -0.223 0.000 0.785 517 L CB -1.316 40.477 42.059 -0.442 0.000 0.895 517 L HN -0.111 nan 8.230 nan 0.000 0.439 518 F N -1.037 118.977 119.950 0.106 0.000 2.383 518 F HA 0.302 4.829 4.527 0.000 0.000 0.287 518 F C 2.429 178.256 175.800 0.044 0.000 1.069 518 F CA 0.568 58.617 58.000 0.082 0.000 1.402 518 F CB -1.436 37.564 39.000 -0.001 0.000 1.116 518 F HN 0.132 nan 8.300 nan 0.000 0.549 519 A N 0.466 123.413 122.820 0.210 0.000 1.940 519 A HA -0.223 4.097 4.320 0.000 0.000 0.219 519 A C 1.622 179.255 177.584 0.081 0.000 1.176 519 A CA 2.138 54.245 52.037 0.117 0.000 0.631 519 A CB -1.124 17.927 19.000 0.084 0.000 0.814 519 A HN 0.544 nan 8.150 nan 0.000 0.446 520 N N -0.882 117.859 118.700 0.068 0.000 2.270 520 N HA 0.398 5.138 4.740 0.000 0.000 0.198 520 N C 0.245 175.777 175.510 0.037 0.000 1.117 520 N CA 0.072 53.145 53.050 0.037 0.000 0.845 520 N CB 0.362 38.856 38.487 0.010 0.000 0.980 520 N HN 0.483 nan 8.380 nan 0.000 0.486 521 A N 0.546 123.414 122.820 0.080 0.000 2.256 521 A HA 0.200 4.520 4.320 0.000 0.000 0.318 521 A C -0.242 177.395 177.584 0.088 0.000 1.103 521 A CA -0.544 51.540 52.037 0.079 0.000 0.860 521 A CB 0.466 19.588 19.000 0.204 0.000 1.182 521 A HN 0.104 nan 8.150 nan 0.000 0.501 522 D N 0.904 121.344 120.400 0.067 0.000 2.520 522 D HA 0.029 4.669 4.640 0.000 0.000 0.243 522 D C -1.239 175.108 176.300 0.079 0.000 1.160 522 D CA -1.219 52.827 54.000 0.077 0.000 0.877 522 D CB 0.857 41.719 40.800 0.103 0.000 1.150 522 D HN 0.165 nan 8.370 nan 0.000 0.494 523 P HA -0.145 nan 4.420 nan 0.000 0.221 523 P C 0.564 177.851 177.300 -0.022 0.000 1.145 523 P CA 1.102 64.210 63.100 0.013 0.000 0.795 523 P CB 0.202 31.908 31.700 0.010 0.000 0.775 524 N N -1.021 117.688 118.700 0.016 0.000 2.270 524 N HA -0.120 4.620 4.740 0.000 0.000 0.181 524 N C 1.613 177.042 175.510 -0.135 0.000 1.016 524 N CA 0.350 53.417 53.050 0.028 0.000 0.870 524 N CB -0.582 38.013 38.487 0.180 0.000 0.979 524 N HN 0.068 nan 8.380 nan 0.000 0.431 525 F N 1.852 121.461 119.950 -0.570 0.000 2.113 525 F HA -0.120 4.407 4.527 0.000 0.000 0.297 525 F C 1.948 177.530 175.800 -0.364 0.000 1.103 525 F CA 0.944 58.365 58.000 -0.966 0.000 1.248 525 F CB -0.493 37.932 39.000 -0.959 0.000 0.999 525 F HN -0.237 nan 8.300 nan 0.000 0.475 526 V N 0.270 119.974 119.914 -0.349 0.000 2.287 526 V HA -0.341 3.779 4.120 0.000 0.000 0.248 526 V C 2.375 178.171 176.094 -0.498 0.000 1.053 526 V CA 2.496 64.532 62.300 -0.439 0.000 1.027 526 V CB -1.317 30.387 31.823 -0.200 0.000 0.646 526 V HN 0.460 nan 8.190 nan 0.000 0.447 527 T N 0.354 114.718 114.554 -0.316 0.000 2.746 527 T HA -0.171 4.179 4.350 0.000 0.000 0.267 527 T C 2.064 176.612 174.700 -0.253 0.000 1.039 527 T CA 1.634 63.584 62.100 -0.249 0.000 1.142 527 T CB -0.460 68.326 68.868 -0.137 0.000 0.866 527 T HN 0.582 nan 8.240 nan 0.000 0.444 528 A N 1.081 123.754 122.820 -0.245 0.000 1.902 528 A HA -0.066 4.254 4.320 0.000 0.000 0.217 528 A C 2.305 179.742 177.584 -0.245 0.000 1.181 528 A CA 1.885 53.823 52.037 -0.165 0.000 0.623 528 A CB -0.666 18.317 19.000 -0.029 0.000 0.818 528 A HN 0.505 nan 8.150 nan 0.000 0.443 529 M N -0.579 118.751 119.600 -0.450 0.000 2.123 529 M HA 0.008 4.488 4.480 0.000 0.000 0.263 529 M C 1.885 177.955 176.300 -0.384 0.000 1.069 529 M CA 1.355 56.412 55.300 -0.405 0.000 1.133 529 M CB -0.260 32.035 32.600 -0.508 0.000 1.356 529 M HN 0.390 nan 8.290 nan 0.000 0.415 530 L N -0.678 120.237 121.223 -0.514 0.000 2.042 530 L HA -0.238 4.102 4.340 0.000 0.000 0.210 530 L C 2.252 178.949 176.870 -0.287 0.000 1.076 530 L CA 1.652 56.199 54.840 -0.487 0.000 0.749 530 L CB -1.334 40.416 42.059 -0.515 0.000 0.893 530 L HN 0.343 nan 8.230 nan 0.000 0.432 531 T N -0.658 113.768 114.554 -0.213 0.000 2.849 531 T HA -0.139 4.211 4.350 0.000 0.000 0.270 531 T C 1.782 176.440 174.700 -0.070 0.000 1.066 531 T CA 1.047 63.076 62.100 -0.118 0.000 1.130 531 T CB -0.049 68.764 68.868 -0.091 0.000 0.864 531 T HN 0.180 nan 8.240 nan 0.000 0.481 532 K N 0.606 120.960 120.400 -0.078 0.000 2.400 532 K HA 0.242 4.562 4.320 0.000 0.000 0.194 532 K C 0.713 177.323 176.600 0.017 0.000 1.033 532 K CA 0.031 56.306 56.287 -0.019 0.000 1.021 532 K CB -0.137 32.357 32.500 -0.010 0.000 0.808 532 K HN 0.390 nan 8.250 nan 0.000 0.505 533 L N 1.753 122.972 121.223 -0.007 0.000 2.439 533 L HA 0.123 4.463 4.340 0.000 0.000 0.269 533 L C 0.518 177.523 176.870 0.225 0.000 1.179 533 L CA -0.071 54.830 54.840 0.101 0.000 0.828 533 L CB 0.323 42.380 42.059 -0.004 0.000 1.106 533 L HN -0.079 nan 8.230 nan 0.000 0.467 534 K N 2.985 123.558 120.400 0.288 0.000 2.358 534 K HA 0.303 4.623 4.320 0.000 0.000 0.260 534 K C -0.987 175.806 176.600 0.321 0.000 0.956 534 K CA -0.674 55.776 56.287 0.273 0.000 0.834 534 K CB 1.147 33.745 32.500 0.164 0.000 1.102 534 K HN 0.270 nan 8.250 nan 0.000 0.431 535 F N 3.685 123.697 119.950 0.103 0.000 2.456 535 F HA 0.191 4.718 4.527 -0.000 0.000 0.358 535 F C -0.466 175.286 175.800 -0.080 0.000 1.095 535 F CA 0.351 58.234 58.000 -0.196 0.000 1.216 535 F CB 0.670 39.520 39.000 -0.250 0.000 1.125 535 F HN 0.569 nan 8.300 nan 0.000 0.549 536 E N 4.073 123.814 120.200 -0.765 0.000 2.314 536 E HA 0.505 4.855 4.350 0.000 0.000 0.272 536 E C -1.542 174.619 176.600 -0.731 0.000 0.884 536 E CA -1.047 55.028 56.400 -0.541 0.000 0.753 536 E CB 2.682 32.316 29.700 -0.111 0.000 1.213 536 E HN 0.317 nan 8.360 nan 0.000 0.432 537 V N 3.209 122.779 119.914 -0.574 0.000 2.495 537 V HA 0.477 4.597 4.120 0.000 0.000 0.298 537 V C -0.995 174.919 176.094 -0.300 0.000 1.031 537 V CA -0.607 61.500 62.300 -0.322 0.000 0.871 537 V CB 0.742 32.422 31.823 -0.237 0.000 0.988 537 V HN 0.524 nan 8.190 nan 0.000 0.432 538 F N 2.100 122.036 119.950 -0.023 0.000 2.538 538 F HA 0.594 5.121 4.527 0.000 0.000 0.325 538 F C 0.462 176.141 175.800 -0.201 0.000 1.066 538 F CA -0.607 57.351 58.000 -0.070 0.000 0.946 538 F CB 1.831 40.765 39.000 -0.109 0.000 1.199 538 F HN 0.377 nan 8.300 nan 0.000 0.473 539 Q N 2.176 121.893 119.800 -0.138 0.000 2.226 539 Q HA 0.386 4.726 4.340 0.000 0.000 0.256 539 Q C -2.504 173.266 176.000 -0.384 0.000 0.962 539 Q CA -2.188 53.268 55.803 -0.579 0.000 0.887 539 Q CB 1.272 29.737 28.738 -0.456 0.000 1.282 539 Q HN 0.206 nan 8.270 nan 0.000 0.449 540 P HA -0.089 nan 4.420 nan 0.000 0.262 540 P C 0.425 177.614 177.300 -0.186 0.000 1.182 540 P CA 1.331 64.277 63.100 -0.257 0.000 0.761 540 P CB 0.307 31.884 31.700 -0.204 0.000 0.795 541 G N 2.187 110.878 108.800 -0.183 0.000 2.217 541 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 541 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 541 G C 0.005 174.783 174.900 -0.204 0.000 0.990 541 G CA -0.313 44.678 45.100 -0.183 0.000 0.627 541 G HN 0.492 nan 8.290 nan 0.000 0.522 542 D N 0.178 120.494 120.400 -0.139 0.000 2.443 542 D HA 0.339 4.979 4.640 0.000 0.000 0.239 542 D C 0.209 176.400 176.300 -0.181 0.000 1.136 542 D CA 0.299 54.277 54.000 -0.037 0.000 0.879 542 D CB 0.181 41.057 40.800 0.127 0.000 1.195 542 D HN 0.295 nan 8.370 nan 0.000 0.443 543 Y N 1.810 122.076 120.300 -0.057 0.000 2.452 543 Y HA 0.139 4.689 4.550 0.000 0.000 0.348 543 Y C 1.463 177.273 175.900 -0.151 0.000 0.985 543 Y CA -0.380 57.656 58.100 -0.107 0.000 1.214 543 Y CB 0.356 38.779 38.460 -0.061 0.000 1.136 543 Y HN 0.333 nan 8.280 nan 0.000 0.523 544 I N 2.765 123.176 120.570 -0.264 0.000 2.333 544 I HA -0.080 4.090 4.170 0.000 0.000 0.246 544 I C 0.335 176.336 176.117 -0.193 0.000 1.106 544 I CA 1.092 62.080 61.300 -0.521 0.000 1.411 544 I CB 0.185 37.623 38.000 -0.936 0.000 1.082 544 I HN 0.393 nan 8.210 nan 0.000 0.420 545 I N 0.262 120.781 120.570 -0.086 0.000 2.582 545 I HA 0.328 4.498 4.170 0.000 0.000 0.292 545 I C -0.478 175.688 176.117 0.081 0.000 1.066 545 I CA -0.591 60.734 61.300 0.041 0.000 1.053 545 I CB 2.211 40.258 38.000 0.079 0.000 1.241 545 I HN -0.047 nan 8.210 nan 0.000 0.421 546 R N 4.060 124.605 120.500 0.075 0.000 2.338 546 R HA 0.298 4.638 4.340 0.000 0.000 0.317 546 R C -0.382 175.935 176.300 0.027 0.000 0.968 546 R CA -0.760 55.370 56.100 0.049 0.000 0.849 546 R CB 1.812 32.095 30.300 -0.027 0.000 1.128 546 R HN 0.564 nan 8.270 nan 0.000 0.448 547 E N 1.034 121.249 120.200 0.025 0.000 2.502 547 E HA -0.048 4.302 4.350 0.000 0.000 0.261 547 E C 0.733 177.335 176.600 0.002 0.000 0.974 547 E CA 1.356 57.764 56.400 0.013 0.000 0.936 547 E CB 0.343 30.049 29.700 0.010 0.000 0.926 547 E HN 0.802 nan 8.360 nan 0.000 0.459 548 G N 2.937 111.741 108.800 0.005 0.000 2.205 548 G HA2 -0.320 3.640 3.960 0.000 0.000 0.261 548 G HA3 -0.320 3.640 3.960 0.000 0.000 0.261 548 G C 0.387 175.288 174.900 0.002 0.000 0.980 548 G CA 0.617 45.717 45.100 0.001 0.000 0.632 548 G HN 0.838 nan 8.290 nan 0.000 0.533 549 T N -0.887 113.671 114.554 0.006 0.000 2.849 549 T HA 0.670 5.020 4.350 0.000 0.000 0.284 549 T C 0.724 175.433 174.700 0.015 0.000 1.004 549 T CA -0.645 61.461 62.100 0.009 0.000 1.021 549 T CB 1.642 70.517 68.868 0.013 0.000 1.013 549 T HN 0.488 nan 8.240 nan 0.000 0.527 550 I N 1.803 122.381 120.570 0.014 0.000 2.436 550 I HA 0.342 4.512 4.170 0.000 0.000 0.289 550 I C 1.224 177.351 176.117 0.018 0.000 1.083 550 I CA -0.226 61.081 61.300 0.013 0.000 1.372 550 I CB 0.278 38.284 38.000 0.010 0.000 1.408 550 I HN 0.882 nan 8.210 nan 0.000 0.516 551 G N 3.936 112.744 108.800 0.013 0.000 2.338 551 G HA2 0.516 4.476 3.960 0.000 0.000 0.298 551 G HA3 0.516 4.476 3.960 0.000 0.000 0.298 551 G C 0.274 175.165 174.900 -0.015 0.000 1.140 551 G CA -0.322 44.786 45.100 0.013 0.000 0.860 551 G HN 0.720 nan 8.290 nan 0.000 0.470 552 K N 1.455 121.845 120.400 -0.018 0.000 2.520 552 K HA 0.444 4.764 4.320 0.000 0.000 0.206 552 K C 0.531 177.077 176.600 -0.090 0.000 1.122 552 K CA 0.171 56.432 56.287 -0.043 0.000 1.045 552 K CB 0.295 32.787 32.500 -0.013 0.000 0.932 552 K HN 0.595 nan 8.250 nan 0.000 0.571 553 K N 0.008 120.331 120.400 -0.129 0.000 2.532 553 K HA 0.694 5.014 4.320 0.000 0.000 0.265 553 K C -0.660 175.709 176.600 -0.386 0.000 0.948 553 K CA -0.838 55.286 56.287 -0.270 0.000 0.842 553 K CB 2.271 34.576 32.500 -0.326 0.000 1.392 553 K HN 0.386 nan 8.250 nan 0.000 0.436 554 M N -0.407 118.864 119.600 -0.548 0.000 2.761 554 M HA 0.607 5.087 4.480 0.000 0.000 0.305 554 M C -1.484 174.282 176.300 -0.890 0.000 1.235 554 M CA -0.695 54.246 55.300 -0.598 0.000 0.850 554 M CB 1.485 33.750 32.600 -0.558 0.000 1.744 554 M HN 0.483 nan 8.290 nan 0.000 0.480 555 Y N 0.018 119.890 120.300 -0.713 0.000 2.442 555 Y HA 0.647 5.197 4.550 -0.000 0.000 0.344 555 Y C -1.519 173.964 175.900 -0.695 0.000 0.976 555 Y CA -0.577 57.139 58.100 -0.640 0.000 1.040 555 Y CB 1.981 39.880 38.460 -0.935 0.000 1.228 555 Y HN 0.543 nan 8.280 nan 0.000 0.451 556 F N 3.283 123.315 119.950 0.137 0.000 2.436 556 F HA 0.542 5.069 4.527 -0.000 0.000 0.340 556 F C -0.102 175.888 175.800 0.315 0.000 1.113 556 F CA -0.837 57.330 58.000 0.278 0.000 1.022 556 F CB 1.099 40.319 39.000 0.366 0.000 1.128 556 F HN 0.225 nan 8.300 nan 0.000 0.466 557 I N 3.388 124.224 120.570 0.444 0.000 2.301 557 I HA 0.115 4.285 4.170 0.000 0.000 0.292 557 I C 1.023 177.374 176.117 0.391 0.000 1.046 557 I CA 0.075 61.602 61.300 0.377 0.000 1.282 557 I CB 1.387 39.574 38.000 0.311 0.000 1.409 557 I HN 0.787 nan 8.210 nan 0.000 0.484 558 Q N 4.345 124.396 119.800 0.418 0.000 2.062 558 Q HA -0.062 4.278 4.340 0.000 0.000 0.196 558 Q C -0.123 176.106 176.000 0.381 0.000 0.967 558 Q CA 1.285 57.332 55.803 0.407 0.000 0.832 558 Q CB 0.433 29.453 28.738 0.470 0.000 0.899 558 Q HN 0.681 nan 8.270 nan 0.000 0.442 559 H N -1.890 117.313 119.070 0.222 0.000 3.087 559 H HA 0.539 5.095 4.556 0.000 0.000 0.348 559 H C -0.879 174.547 175.328 0.163 0.000 1.092 559 H CA 0.420 56.570 56.048 0.171 0.000 1.285 559 H CB 1.754 31.609 29.762 0.154 0.000 1.875 559 H HN 0.380 nan 8.280 nan 0.000 0.512 560 G N 1.182 109.823 108.800 -0.265 0.000 2.353 560 G HA2 0.281 4.241 3.960 0.000 0.000 0.424 560 G HA3 0.281 4.241 3.960 0.000 0.000 0.424 560 G C -2.065 172.774 174.900 -0.102 0.000 1.320 560 G CA -0.341 44.643 45.100 -0.192 0.000 0.995 560 G HN 0.658 nan 8.290 nan 0.000 0.580 561 V N 0.333 120.193 119.914 -0.089 0.000 2.540 561 V HA 0.755 4.875 4.120 0.000 0.000 0.302 561 V C 0.610 176.634 176.094 -0.116 0.000 1.035 561 V CA -0.236 62.013 62.300 -0.084 0.000 0.873 561 V CB 1.255 33.028 31.823 -0.083 0.000 0.992 561 V HN 1.711 nan 8.190 nan 0.000 0.428 562 V N 1.751 121.573 119.914 -0.153 0.000 2.769 562 V HA 0.806 4.926 4.120 0.000 0.000 0.312 562 V C -0.071 175.863 176.094 -0.266 0.000 1.058 562 V CA -0.409 61.729 62.300 -0.270 0.000 0.952 562 V CB 2.093 33.641 31.823 -0.460 0.000 1.019 562 V HN 0.717 nan 8.190 nan 0.000 0.445 563 S N 2.291 117.817 115.700 -0.290 0.000 2.437 563 S HA 0.670 5.140 4.470 0.000 0.000 0.305 563 S C -0.380 174.050 174.600 -0.283 0.000 1.109 563 S CA -0.478 57.576 58.200 -0.243 0.000 1.099 563 S CB 1.398 64.477 63.200 -0.202 0.000 1.004 563 S HN 0.756 nan 8.310 nan 0.000 0.475 564 V N 4.879 124.651 119.914 -0.236 0.000 2.370 564 V HA 0.525 4.645 4.120 0.000 0.000 0.279 564 V C -0.580 175.433 176.094 -0.135 0.000 1.029 564 V CA -0.604 61.569 62.300 -0.211 0.000 0.870 564 V CB 1.089 32.801 31.823 -0.185 0.000 0.984 564 V HN 0.660 nan 8.190 nan 0.000 0.451 565 L N 4.975 126.132 121.223 -0.110 0.000 2.441 565 L HA 0.596 4.936 4.340 0.000 0.000 0.270 565 L C -0.037 176.809 176.870 -0.041 0.000 0.973 565 L CA 0.267 55.066 54.840 -0.068 0.000 0.842 565 L CB 2.233 44.254 42.059 -0.062 0.000 1.239 565 L HN 0.638 nan 8.230 nan 0.000 0.406 566 T N 4.333 118.868 114.554 -0.032 0.000 2.743 566 T HA 0.472 4.822 4.350 0.000 0.000 0.293 566 T C 0.230 174.922 174.700 -0.014 0.000 0.945 566 T CA -0.116 61.973 62.100 -0.018 0.000 1.030 566 T CB 0.707 69.566 68.868 -0.015 0.000 0.912 566 T HN 0.801 nan 8.240 nan 0.000 0.483 567 K N 1.666 122.061 120.400 -0.007 0.000 2.473 567 K HA 0.366 4.686 4.320 0.000 0.000 0.277 567 K C 1.512 178.107 176.600 -0.008 0.000 1.052 567 K CA 0.393 56.677 56.287 -0.005 0.000 1.114 567 K CB -1.256 31.242 32.500 -0.003 0.000 0.869 567 K HN 1.327 nan 8.250 nan 0.000 0.481 568 G N 1.412 110.206 108.800 -0.009 0.000 2.195 568 G HA2 -0.228 3.732 3.960 0.000 0.000 0.246 568 G HA3 -0.228 3.732 3.960 0.000 0.000 0.246 568 G C 0.304 175.197 174.900 -0.012 0.000 0.984 568 G CA 0.390 45.484 45.100 -0.010 0.000 0.633 568 G HN 0.873 nan 8.290 nan 0.000 0.525 569 N N 0.385 119.076 118.700 -0.015 0.000 2.604 569 N HA 0.694 5.434 4.740 0.000 0.000 0.297 569 N C 0.296 175.793 175.510 -0.022 0.000 1.266 569 N CA 0.345 53.385 53.050 -0.017 0.000 0.961 569 N CB 0.388 38.864 38.487 -0.018 0.000 1.166 569 N HN 0.704 nan 8.380 nan 0.000 0.601 570 K N 0.057 120.442 120.400 -0.024 0.000 2.205 570 K HA 0.226 4.546 4.320 0.000 0.000 0.279 570 K C 0.039 176.616 176.600 -0.038 0.000 1.027 570 K CA -0.510 55.760 56.287 -0.029 0.000 0.932 570 K CB 0.024 32.508 32.500 -0.026 0.000 1.032 570 K HN 0.636 nan 8.250 nan 0.000 0.466 571 E N 0.665 120.838 120.200 -0.045 0.000 2.442 571 E HA 0.417 4.767 4.350 0.000 0.000 0.262 571 E C -0.094 176.469 176.600 -0.062 0.000 1.004 571 E CA 0.260 56.624 56.400 -0.061 0.000 0.928 571 E CB 0.521 30.181 29.700 -0.067 0.000 0.937 571 E HN 0.716 nan 8.360 nan 0.000 0.446 572 M N 3.162 122.715 119.600 -0.077 0.000 2.591 572 M HA 0.510 4.990 4.480 0.000 0.000 0.306 572 M C -0.952 175.289 176.300 -0.098 0.000 1.190 572 M CA -0.815 54.440 55.300 -0.075 0.000 0.889 572 M CB 2.009 34.569 32.600 -0.066 0.000 1.728 572 M HN 0.292 nan 8.290 nan 0.000 0.458 573 K N 2.071 122.419 120.400 -0.086 0.000 2.203 573 K HA 0.955 5.275 4.320 0.000 0.000 0.251 573 K C -1.570 174.980 176.600 -0.083 0.000 0.944 573 K CA -0.576 55.652 56.287 -0.099 0.000 0.829 573 K CB 2.268 34.721 32.500 -0.079 0.000 1.125 573 K HN 0.822 nan 8.250 nan 0.000 0.430 574 L N 0.595 121.763 121.223 -0.092 0.000 2.388 574 L HA 0.466 4.806 4.340 0.000 0.000 0.264 574 L C 0.146 177.009 176.870 -0.013 0.000 0.998 574 L CA -0.551 54.265 54.840 -0.040 0.000 0.817 574 L CB 2.229 44.278 42.059 -0.018 0.000 1.338 574 L HN 0.906 nan 8.230 nan 0.000 0.414 575 S N -1.241 114.476 115.700 0.028 0.000 2.998 575 S HA 0.465 4.935 4.470 0.000 0.000 0.321 575 S C -1.327 173.333 174.600 0.099 0.000 1.171 575 S CA -1.034 57.192 58.200 0.042 0.000 0.882 575 S CB 1.043 64.247 63.200 0.008 0.000 1.301 575 S HN 0.496 nan 8.310 nan 0.000 0.629 576 D N 1.176 121.641 120.400 0.109 0.000 2.658 576 D HA 0.411 5.051 4.640 0.000 0.000 0.230 576 D C 1.345 177.743 176.300 0.163 0.000 1.118 576 D CA 2.314 56.416 54.000 0.170 0.000 0.848 576 D CB -0.391 40.522 40.800 0.189 0.000 1.160 576 D HN 1.323 nan 8.370 nan 0.000 0.497 577 G N 1.275 110.203 108.800 0.214 0.000 2.176 577 G HA2 -0.251 3.709 3.960 0.000 0.000 0.253 577 G HA3 -0.251 3.709 3.960 0.000 0.000 0.253 577 G C 0.462 175.474 174.900 0.186 0.000 0.979 577 G CA 0.284 45.511 45.100 0.211 0.000 0.641 577 G HN 0.557 nan 8.290 nan 0.000 0.530 578 S N -0.492 115.311 115.700 0.172 0.000 2.690 578 S HA 0.845 5.315 4.470 0.000 0.000 0.291 578 S C -0.355 174.368 174.600 0.206 0.000 1.138 578 S CA -0.092 58.162 58.200 0.089 0.000 1.013 578 S CB 1.231 64.464 63.200 0.055 0.000 1.053 578 S HN 1.016 nan 8.310 nan 0.000 0.539 579 Y N -0.292 120.068 120.300 0.101 0.000 2.605 579 Y HA 0.876 5.426 4.550 0.000 0.000 0.343 579 Y C -0.996 174.910 175.900 0.010 0.000 1.036 579 Y CA -2.118 55.922 58.100 -0.101 0.000 1.065 579 Y CB 0.623 38.825 38.460 -0.431 0.000 1.288 579 Y HN 0.653 nan 8.280 nan 0.000 0.481 580 F N -1.989 118.065 119.950 0.174 0.000 2.686 580 F HA 0.788 5.315 4.527 0.000 0.000 0.311 580 F C 0.401 176.261 175.800 0.101 0.000 1.128 580 F CA -1.231 56.840 58.000 0.117 0.000 0.946 580 F CB 1.700 40.718 39.000 0.031 0.000 1.336 580 F HN 1.090 nan 8.300 nan 0.000 0.457 581 G N 0.446 109.404 108.800 0.262 0.000 2.176 581 G HA2 -0.280 3.680 3.960 0.000 0.000 0.232 581 G HA3 -0.280 3.680 3.960 0.000 0.000 0.232 581 G C 0.834 175.698 174.900 -0.059 0.000 0.986 581 G CA 0.322 45.497 45.100 0.124 0.000 0.643 581 G HN 1.103 nan 8.290 nan 0.000 0.522 582 E N 1.094 121.273 120.200 -0.035 0.000 2.150 582 E HA -0.058 4.292 4.350 0.000 0.000 0.193 582 E C 2.452 178.990 176.600 -0.103 0.000 0.985 582 E CA 1.168 57.484 56.400 -0.141 0.000 0.814 582 E CB -0.425 29.333 29.700 0.096 0.000 0.752 582 E HN 0.614 nan 8.360 nan 0.000 0.466 583 I N 1.009 121.580 120.570 0.000 0.000 2.163 583 I HA -0.305 3.865 4.170 0.000 0.000 0.243 583 I C 2.562 178.662 176.117 -0.027 0.000 1.085 583 I CA 1.396 62.704 61.300 0.013 0.000 1.347 583 I CB -0.464 37.560 38.000 0.039 0.000 1.044 583 I HN 0.182 nan 8.210 nan 0.000 0.408 584 C N 0.307 119.581 119.300 -0.044 0.000 2.432 584 C HA -0.073 4.387 4.460 0.000 0.000 0.280 584 C C 2.613 177.541 174.990 -0.103 0.000 1.353 584 C CA 0.191 59.178 59.018 -0.051 0.000 1.766 584 C CB -0.901 26.821 27.740 -0.030 0.000 1.924 584 C HN 0.423 nan 8.230 nan 0.000 0.509 585 L N 0.190 121.280 121.223 -0.220 0.000 2.191 585 L HA -0.078 4.262 4.340 0.000 0.000 0.212 585 L C 2.246 179.013 176.870 -0.172 0.000 1.103 585 L CA 1.714 56.347 54.840 -0.345 0.000 0.769 585 L CB -0.584 40.934 42.059 -0.902 0.000 0.908 585 L HN 0.337 nan 8.230 nan 0.000 0.438 586 L N -1.872 119.292 121.223 -0.099 0.000 2.202 586 L HA -0.040 4.300 4.340 0.000 0.000 0.205 586 L C 2.309 179.202 176.870 0.038 0.000 1.083 586 L CA 1.280 56.144 54.840 0.039 0.000 0.790 586 L CB -0.639 41.467 42.059 0.078 0.000 0.942 586 L HN 0.365 nan 8.230 nan 0.000 0.452 587 T N -3.965 110.597 114.554 0.013 0.000 3.051 587 T HA 0.055 4.405 4.350 0.000 0.000 0.255 587 T C 1.116 175.824 174.700 0.013 0.000 1.085 587 T CA -0.245 61.867 62.100 0.019 0.000 1.109 587 T CB 0.031 68.908 68.868 0.016 0.000 0.921 587 T HN 0.219 nan 8.240 nan 0.000 0.488 588 R N 0.788 121.289 120.500 0.002 0.000 3.758 588 R HA -0.130 4.210 4.340 0.000 0.000 0.299 588 R C 0.807 177.109 176.300 0.004 0.000 1.182 588 R CA 0.237 56.338 56.100 0.001 0.000 0.809 588 R CB -2.255 28.052 30.300 0.012 0.000 1.249 588 R HN 0.664 nan 8.270 nan 0.000 0.497 589 G N -0.015 108.787 108.800 0.003 0.000 2.940 589 G HA2 0.574 4.534 3.960 0.000 0.000 0.164 589 G HA3 0.574 4.534 3.960 0.000 0.000 0.164 589 G C -0.389 174.514 174.900 0.006 0.000 1.326 589 G CA -0.735 44.369 45.100 0.006 0.000 1.020 589 G HN 0.075 nan 8.290 nan 0.000 0.586 590 R N -0.292 120.213 120.500 0.008 0.000 2.720 590 R HA 0.427 4.767 4.340 0.000 0.000 0.272 590 R C -0.277 176.031 176.300 0.013 0.000 0.991 590 R CA -0.904 55.202 56.100 0.010 0.000 1.010 590 R CB 1.296 31.601 30.300 0.007 0.000 1.141 590 R HN 0.238 nan 8.270 nan 0.000 0.494 591 R N 1.059 121.570 120.500 0.018 0.000 2.522 591 R HA -0.016 4.324 4.340 0.000 0.000 0.284 591 R C 0.983 177.295 176.300 0.020 0.000 1.032 591 R CA 0.324 56.440 56.100 0.027 0.000 1.049 591 R CB 0.427 30.749 30.300 0.037 0.000 0.956 591 R HN 0.837 nan 8.270 nan 0.000 0.422 592 T N -1.486 113.081 114.554 0.022 0.000 3.100 592 T HA 0.327 4.677 4.350 0.000 0.000 0.253 592 T C 0.623 175.327 174.700 0.007 0.000 1.118 592 T CA 0.392 62.500 62.100 0.015 0.000 1.058 592 T CB 0.326 69.204 68.868 0.018 0.000 0.953 592 T HN 0.619 nan 8.240 nan 0.000 0.515 593 A N 0.183 123.008 122.820 0.008 0.000 2.608 593 A HA 0.674 4.994 4.320 0.000 0.000 0.292 593 A C -0.599 176.982 177.584 -0.005 0.000 1.066 593 A CA -0.846 51.186 52.037 -0.008 0.000 0.676 593 A CB 1.106 20.089 19.000 -0.028 0.000 1.277 593 A HN 0.174 nan 8.150 nan 0.000 0.413 594 S N -0.417 115.278 115.700 -0.008 0.000 2.586 594 S HA 0.627 5.097 4.470 0.000 0.000 0.274 594 S C -0.445 174.093 174.600 -0.105 0.000 1.281 594 S CA -0.413 57.791 58.200 0.007 0.000 1.035 594 S CB 1.260 64.524 63.200 0.108 0.000 0.962 594 S HN 0.889 nan 8.310 nan 0.000 0.512 595 V N 3.553 123.364 119.914 -0.170 0.000 2.525 595 V HA 0.504 4.624 4.120 0.000 0.000 0.299 595 V C -0.246 175.597 176.094 -0.418 0.000 1.034 595 V CA -0.729 61.339 62.300 -0.386 0.000 0.863 595 V CB 1.555 32.989 31.823 -0.649 0.000 0.999 595 V HN 0.762 nan 8.190 nan 0.000 0.423 596 R N 2.508 122.736 120.500 -0.453 0.000 2.740 596 R HA 0.807 5.147 4.340 0.000 0.000 0.282 596 R C -0.300 175.755 176.300 -0.407 0.000 0.969 596 R CA -0.745 55.062 56.100 -0.488 0.000 0.918 596 R CB 2.334 32.286 30.300 -0.581 0.000 1.175 596 R HN 0.799 nan 8.270 nan 0.000 0.464 597 A N 1.668 124.276 122.820 -0.355 0.000 2.451 597 A HA 0.084 4.404 4.320 0.000 0.000 0.266 597 A C -0.002 177.452 177.584 -0.217 0.000 1.119 597 A CA -0.242 51.642 52.037 -0.256 0.000 0.786 597 A CB 0.126 19.018 19.000 -0.180 0.000 1.061 597 A HN 0.731 nan 8.150 nan 0.000 0.503 598 D N 0.745 121.037 120.400 -0.181 0.000 2.120 598 D HA 0.011 4.651 4.640 0.000 0.000 0.202 598 D C 1.486 177.722 176.300 -0.106 0.000 0.972 598 D CA 2.174 56.089 54.000 -0.141 0.000 0.837 598 D CB 0.075 40.803 40.800 -0.119 0.000 0.989 598 D HN 0.723 nan 8.370 nan 0.000 0.469 599 T N -3.054 111.449 114.554 -0.085 0.000 2.905 599 T HA 0.387 4.737 4.350 0.000 0.000 0.283 599 T C -0.011 174.669 174.700 -0.032 0.000 1.031 599 T CA -0.859 61.224 62.100 -0.029 0.000 1.002 599 T CB 0.524 69.389 68.868 -0.005 0.000 1.200 599 T HN -0.111 nan 8.240 nan 0.000 0.560 600 Y N -0.374 119.909 120.300 -0.029 0.000 2.712 600 Y HA 0.310 4.860 4.550 -0.000 0.000 0.333 600 Y C 0.619 176.536 175.900 0.028 0.000 1.225 600 Y CA 0.155 58.248 58.100 -0.010 0.000 1.499 600 Y CB 0.137 38.592 38.460 -0.009 0.000 1.288 600 Y HN 0.693 nan 8.280 nan 0.000 0.575 601 C N 5.026 124.444 119.300 0.196 0.000 2.396 601 C HA 0.493 4.953 4.460 0.000 0.000 0.321 601 C C -0.364 174.744 174.990 0.196 0.000 1.233 601 C CA -1.326 57.794 59.018 0.170 0.000 1.440 601 C CB 0.853 28.663 27.740 0.116 0.000 2.110 601 C HN 0.732 nan 8.230 nan 0.000 0.473 602 R N 3.471 124.090 120.500 0.198 0.000 2.246 602 R HA 0.734 5.074 4.340 0.000 0.000 0.332 602 R C -1.023 175.356 176.300 0.132 0.000 0.974 602 R CA -0.162 56.009 56.100 0.119 0.000 0.837 602 R CB 0.703 31.216 30.300 0.355 0.000 1.145 602 R HN 0.611 nan 8.270 nan 0.000 0.467 603 L N 2.518 123.703 121.223 -0.063 0.000 2.323 603 L HA 0.558 4.898 4.340 0.000 0.000 0.265 603 L C -0.939 175.933 176.870 0.004 0.000 1.012 603 L CA -1.277 53.649 54.840 0.142 0.000 0.820 603 L CB 1.530 43.767 42.059 0.296 0.000 1.334 603 L HN 0.432 nan 8.230 nan 0.000 0.427 604 Y N 0.135 120.661 120.300 0.376 0.000 2.341 604 Y HA 0.380 4.930 4.550 0.000 0.000 0.338 604 Y C 0.410 176.505 175.900 0.326 0.000 0.965 604 Y CA -0.554 57.757 58.100 0.352 0.000 1.108 604 Y CB 2.206 40.856 38.460 0.318 0.000 1.180 604 Y HN 0.534 nan 8.280 nan 0.000 0.458 605 S N 3.529 119.419 115.700 0.316 0.000 2.608 605 S HA 0.796 5.266 4.470 0.000 0.000 0.291 605 S C -1.306 173.337 174.600 0.071 0.000 1.146 605 S CA -0.707 57.495 58.200 0.002 0.000 1.043 605 S CB 1.856 64.950 63.200 -0.177 0.000 1.037 605 S HN 0.562 nan 8.310 nan 0.000 0.520 606 L N 2.293 123.485 121.223 -0.051 0.000 2.438 606 L HA 0.599 4.939 4.340 0.000 0.000 0.270 606 L C -0.046 176.778 176.870 -0.076 0.000 0.972 606 L CA -0.137 54.725 54.840 0.037 0.000 0.831 606 L CB 2.032 44.219 42.059 0.214 0.000 1.273 606 L HN 1.026 nan 8.230 nan 0.000 0.405 607 S N 3.083 118.768 115.700 -0.025 0.000 2.603 607 S HA 0.233 4.703 4.470 0.000 0.000 0.268 607 S C 1.159 175.752 174.600 -0.012 0.000 1.317 607 S CA 0.029 58.205 58.200 -0.039 0.000 1.012 607 S CB 1.513 64.713 63.200 -0.001 0.000 0.926 607 S HN 0.761 nan 8.310 nan 0.000 0.539 608 V N 1.100 120.990 119.914 -0.040 0.000 2.407 608 V HA -0.159 3.961 4.120 0.000 0.000 0.248 608 V C 1.701 177.858 176.094 0.105 0.000 1.055 608 V CA 2.460 64.760 62.300 -0.001 0.000 1.049 608 V CB -1.007 30.793 31.823 -0.037 0.000 0.662 608 V HN 0.938 nan 8.190 nan 0.000 0.455 609 D N 0.209 120.648 120.400 0.064 0.000 2.117 609 D HA -0.122 4.518 4.640 0.000 0.000 0.198 609 D C 2.027 178.374 176.300 0.078 0.000 0.982 609 D CA 1.329 55.369 54.000 0.066 0.000 0.828 609 D CB -0.421 40.404 40.800 0.042 0.000 0.967 609 D HN 0.457 nan 8.370 nan 0.000 0.464 610 N N 0.078 118.826 118.700 0.080 0.000 2.188 610 N HA -0.124 4.616 4.740 0.000 0.000 0.184 610 N C 1.648 177.224 175.510 0.110 0.000 1.018 610 N CA 0.271 53.367 53.050 0.077 0.000 0.858 610 N CB -0.506 38.018 38.487 0.062 0.000 0.989 610 N HN 0.180 nan 8.380 nan 0.000 0.426 611 F N 2.552 122.479 119.950 -0.039 0.000 2.043 611 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 611 F C 1.958 177.741 175.800 -0.028 0.000 1.121 611 F CA 1.495 59.453 58.000 -0.070 0.000 1.199 611 F CB -0.396 38.513 39.000 -0.152 0.000 0.968 611 F HN -0.003 nan 8.300 nan 0.000 0.478 612 N N 0.480 119.229 118.700 0.081 0.000 2.244 612 N HA -0.203 4.537 4.740 0.000 0.000 0.183 612 N C 1.921 177.412 175.510 -0.033 0.000 1.016 612 N CA 1.398 54.430 53.050 -0.029 0.000 0.866 612 N CB -0.568 37.961 38.487 0.070 0.000 0.980 612 N HN 0.587 nan 8.380 nan 0.000 0.430 613 E N 0.863 121.069 120.200 0.010 0.000 2.051 613 E HA -0.120 4.231 4.350 0.000 0.000 0.192 613 E C 1.763 178.378 176.600 0.026 0.000 0.991 613 E CA 0.988 57.397 56.400 0.016 0.000 0.799 613 E CB 0.172 29.889 29.700 0.027 0.000 0.748 613 E HN -0.003 nan 8.360 nan 0.000 0.449 614 V N 1.375 121.310 119.914 0.036 0.000 2.343 614 V HA -0.251 3.869 4.120 0.000 0.000 0.247 614 V C 2.411 178.611 176.094 0.178 0.000 1.051 614 V CA 1.455 63.827 62.300 0.120 0.000 1.036 614 V CB -0.411 31.467 31.823 0.091 0.000 0.654 614 V HN 0.356 nan 8.190 nan 0.000 0.451 615 L N -0.410 120.823 121.223 0.016 0.000 2.362 615 L HA -0.124 4.216 4.340 0.000 0.000 0.219 615 L C 2.436 179.302 176.870 -0.007 0.000 1.134 615 L CA 1.010 55.844 54.840 -0.010 0.000 0.807 615 L CB -0.606 41.309 42.059 -0.241 0.000 0.927 615 L HN 0.413 nan 8.230 nan 0.000 0.447 616 E N 0.243 120.435 120.200 -0.014 0.000 2.085 616 E HA -0.290 4.060 4.350 0.000 0.000 0.194 616 E C 1.997 178.557 176.600 -0.066 0.000 0.994 616 E CA 1.489 57.871 56.400 -0.030 0.000 0.801 616 E CB 0.059 29.745 29.700 -0.022 0.000 0.743 616 E HN 0.475 nan 8.360 nan 0.000 0.453 617 E N -0.555 119.595 120.200 -0.083 0.000 2.170 617 E HA -0.077 4.273 4.350 0.000 0.000 0.191 617 E C -0.119 176.150 176.600 -0.552 0.000 0.981 617 E CA 0.454 56.668 56.400 -0.310 0.000 0.830 617 E CB 0.366 29.860 29.700 -0.343 0.000 0.775 617 E HN 0.217 nan 8.360 nan 0.000 0.470 618 Y N 0.051 120.380 120.300 0.048 0.000 2.495 618 Y HA 0.263 4.813 4.550 -0.000 0.000 0.362 618 Y C -1.955 173.914 175.900 -0.051 0.000 0.956 618 Y CA -2.038 56.071 58.100 0.015 0.000 1.127 618 Y CB 1.170 39.691 38.460 0.101 0.000 1.173 618 Y HN 0.119 nan 8.280 nan 0.000 0.639 619 P HA -0.184 nan 4.420 nan 0.000 0.218 619 P C 1.422 178.718 177.300 -0.008 0.000 1.149 619 P CA 1.530 64.627 63.100 -0.005 0.000 0.817 619 P CB 0.372 32.059 31.700 -0.021 0.000 0.785 620 M N -1.759 117.832 119.600 -0.015 0.000 2.476 620 M HA 0.015 4.495 4.480 0.000 0.000 0.262 620 M C 1.835 178.098 176.300 -0.062 0.000 1.079 620 M CA 1.000 56.282 55.300 -0.030 0.000 1.104 620 M CB -1.298 31.284 32.600 -0.032 0.000 1.409 620 M HN -0.029 nan 8.290 nan 0.000 0.467 621 M N -0.725 118.803 119.600 -0.119 0.000 2.549 621 M HA -0.081 4.399 4.480 0.000 0.000 0.260 621 M C 1.966 178.295 176.300 0.048 0.000 1.076 621 M CA 0.927 56.100 55.300 -0.211 0.000 1.090 621 M CB -1.291 30.918 32.600 -0.652 0.000 1.418 621 M HN 0.310 nan 8.290 nan 0.000 0.486 622 R N 0.509 121.061 120.500 0.086 0.000 2.127 622 R HA -0.163 4.177 4.340 0.000 0.000 0.238 622 R C 2.277 178.724 176.300 0.245 0.000 1.134 622 R CA 1.391 57.617 56.100 0.211 0.000 0.975 622 R CB -0.159 30.192 30.300 0.084 0.000 0.865 622 R HN 0.291 nan 8.270 nan 0.000 0.447 623 R N 0.029 120.591 120.500 0.103 0.000 2.105 623 R HA -0.156 4.184 4.340 0.000 0.000 0.239 623 R C 2.054 178.385 176.300 0.052 0.000 1.135 623 R CA 1.558 57.700 56.100 0.069 0.000 0.967 623 R CB -0.301 30.009 30.300 0.016 0.000 0.861 623 R HN 0.314 nan 8.270 nan 0.000 0.442 624 A N 0.358 123.155 122.820 -0.037 0.000 1.883 624 A HA -0.175 4.145 4.320 0.000 0.000 0.217 624 A C 1.918 179.440 177.584 -0.103 0.000 1.186 624 A CA 1.486 53.423 52.037 -0.166 0.000 0.624 624 A CB -0.727 18.031 19.000 -0.403 0.000 0.822 624 A HN 0.388 nan 8.150 nan 0.000 0.444 625 F N 0.009 120.059 119.950 0.168 0.000 2.206 625 F HA -0.049 4.478 4.527 0.000 0.000 0.298 625 F C 2.387 178.296 175.800 0.181 0.000 1.090 625 F CA 1.479 59.617 58.000 0.230 0.000 1.323 625 F CB -0.524 38.643 39.000 0.278 0.000 1.028 625 F HN 0.265 nan 8.300 nan 0.000 0.492 626 E N -0.167 120.225 120.200 0.321 0.000 2.077 626 E HA -0.167 4.183 4.350 0.000 0.000 0.193 626 E C 2.128 178.808 176.600 0.133 0.000 0.989 626 E CA 1.817 58.336 56.400 0.199 0.000 0.800 626 E CB -0.401 29.390 29.700 0.153 0.000 0.746 626 E HN 0.285 nan 8.360 nan 0.000 0.452 627 T N 0.692 115.307 114.554 0.101 0.000 2.684 627 T HA -0.167 4.183 4.350 0.000 0.000 0.267 627 T C 2.064 176.799 174.700 0.058 0.000 1.036 627 T CA 1.314 63.448 62.100 0.057 0.000 1.148 627 T CB -0.279 68.603 68.868 0.023 0.000 0.863 627 T HN -0.015 nan 8.240 nan 0.000 0.436 628 V N 1.556 121.520 119.914 0.083 0.000 2.295 628 V HA -0.163 3.958 4.120 0.000 0.000 0.246 628 V C 2.872 179.018 176.094 0.086 0.000 1.049 628 V CA 1.692 64.031 62.300 0.065 0.000 1.024 628 V CB -1.241 30.631 31.823 0.080 0.000 0.648 628 V HN 0.540 nan 8.190 nan 0.000 0.447 629 A N -0.004 122.898 122.820 0.136 0.000 1.883 629 A HA -0.219 4.101 4.320 0.000 0.000 0.217 629 A C 2.185 179.811 177.584 0.071 0.000 1.186 629 A CA 2.167 54.270 52.037 0.111 0.000 0.624 629 A CB -0.613 18.463 19.000 0.127 0.000 0.822 629 A HN 0.505 nan 8.150 nan 0.000 0.444 630 I N -0.250 120.359 120.570 0.066 0.000 2.163 630 I HA -0.277 3.893 4.170 0.000 0.000 0.243 630 I C 2.356 178.491 176.117 0.031 0.000 1.085 630 I CA 1.953 63.280 61.300 0.045 0.000 1.347 630 I CB -0.440 37.586 38.000 0.043 0.000 1.044 630 I HN 0.452 nan 8.210 nan 0.000 0.408 631 D N 0.894 121.309 120.400 0.026 0.000 2.104 631 D HA -0.200 4.440 4.640 0.000 0.000 0.194 631 D C 2.312 178.618 176.300 0.010 0.000 0.994 631 D CA 1.635 55.642 54.000 0.012 0.000 0.830 631 D CB 0.032 40.833 40.800 0.002 0.000 0.959 631 D HN 0.148 nan 8.370 nan 0.000 0.452 632 R N -0.495 120.014 120.500 0.016 0.000 2.075 632 R HA 0.034 4.374 4.340 0.000 0.000 0.232 632 R C 2.586 178.895 176.300 0.015 0.000 1.126 632 R CA 0.851 56.959 56.100 0.014 0.000 0.963 632 R CB -0.310 30.005 30.300 0.024 0.000 0.858 632 R HN 0.275 nan 8.270 nan 0.000 0.435 633 L N 0.534 121.770 121.223 0.022 0.000 2.083 633 L HA -0.202 4.138 4.340 0.000 0.000 0.209 633 L C 2.119 178.997 176.870 0.012 0.000 1.083 633 L CA 1.237 56.089 54.840 0.019 0.000 0.752 633 L CB -0.420 41.654 42.059 0.025 0.000 0.899 633 L HN 0.176 nan 8.230 nan 0.000 0.433 634 D N 0.222 120.628 120.400 0.012 0.000 2.117 634 D HA -0.201 4.439 4.640 0.000 0.000 0.197 634 D C 2.403 178.705 176.300 0.002 0.000 0.987 634 D CA 1.846 55.850 54.000 0.007 0.000 0.829 634 D CB 0.211 41.015 40.800 0.007 0.000 0.961 634 D HN 0.131 nan 8.370 nan 0.000 0.460 635 R N 0.307 120.808 120.500 0.000 0.000 2.092 635 R HA 0.094 4.434 4.340 0.000 0.000 0.231 635 R C 1.819 178.116 176.300 -0.005 0.000 1.119 635 R CA 1.233 57.330 56.100 -0.005 0.000 0.970 635 R CB -1.454 28.841 30.300 -0.009 0.000 0.864 635 R HN 0.327 nan 8.270 nan 0.000 0.440 636 I N 0.000 120.568 120.570 -0.003 0.000 2.984 636 I HA 0.000 4.170 4.170 0.000 0.000 0.288 636 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 636 I CB 0.000 38.000 38.000 0.001 0.000 1.214 636 I HN 0.000 nan 8.210 nan 0.000 0.494