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 1xmj_1_A DATA FIRST_RESID 391 DATA SEQUENCE EVVMENVTAF WEXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXTPV DATA SEQUENCE LKDINFKIER GQLLAVAGST GAGKTSLLMM IMGELEPSEG KIKHSGRISF DATA SEQUENCE CSQFSWIMPG TIKENIIXGV SYDEYRYRSV IKACQLEEDI SKFAEKDNIV DATA SEQUENCE LGEGGITLSE GQQAKISLAR AVYKDADLYL LDSPFGYLDV LTEKEIFESC DATA SEQUENCE VCKLMANKTR ILVTSKMEHL KKADKILILH EGSSYFYGTF SELQNLQPDF DATA SEQUENCE SSKLMXXXSF DQFSAERRNS ILTETLRRFS LEGDA 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 391 E HA 0.000 nan 4.350 nan 0.000 0.291 391 E C 0.000 176.679 176.600 0.131 0.000 1.382 391 E CA 0.000 56.462 56.400 0.104 0.000 0.976 391 E CB 0.000 29.743 29.700 0.071 0.000 0.812 392 V N 3.332 123.307 119.914 0.102 0.000 2.531 392 V HA 0.495 4.614 4.120 -0.001 0.000 0.301 392 V C -0.548 175.518 176.094 -0.046 0.000 1.034 392 V CA -0.727 61.605 62.300 0.053 0.000 0.865 392 V CB 1.785 33.638 31.823 0.051 0.000 0.995 392 V HN 0.462 nan 8.190 nan 0.000 0.424 393 V N 5.863 125.699 119.914 -0.129 0.000 2.448 393 V HA 0.570 4.689 4.120 -0.001 0.000 0.295 393 V C -0.324 175.528 176.094 -0.402 0.000 1.025 393 V CA -0.446 61.708 62.300 -0.245 0.000 0.859 393 V CB 1.809 33.552 31.823 -0.133 0.000 0.988 393 V HN 0.903 nan 8.190 nan 0.000 0.431 394 M N 4.444 123.648 119.600 -0.660 0.000 2.190 394 M HA 0.514 4.993 4.480 -0.001 0.000 0.312 394 M C -0.806 175.247 176.300 -0.411 0.000 0.990 394 M CA 0.006 54.924 55.300 -0.637 0.000 0.927 394 M CB 1.548 33.469 32.600 -1.131 0.000 1.571 394 M HN 0.624 nan 8.290 nan 0.000 0.427 395 E N 3.094 123.138 120.200 -0.260 0.000 2.216 395 E HA 0.222 4.571 4.350 -0.001 0.000 0.260 395 E C -0.718 175.797 176.600 -0.141 0.000 0.880 395 E CA -0.432 55.860 56.400 -0.179 0.000 0.765 395 E CB 1.176 30.794 29.700 -0.137 0.000 1.174 395 E HN 0.848 nan 8.360 nan 0.000 0.417 396 N N 2.215 120.842 118.700 -0.123 0.000 2.699 396 N HA -0.198 4.541 4.740 -0.001 0.000 0.256 396 N C -0.959 174.494 175.510 -0.094 0.000 0.993 396 N CA -0.199 52.795 53.050 -0.094 0.000 0.759 396 N CB -0.240 38.202 38.487 -0.075 0.000 0.906 396 N HN 0.093 nan 8.380 nan 0.000 0.541 397 V N 1.082 120.931 119.914 -0.109 0.000 2.509 397 V HA 0.437 4.557 4.120 -0.001 0.000 0.284 397 V C 0.785 176.825 176.094 -0.089 0.000 1.047 397 V CA 0.112 62.345 62.300 -0.111 0.000 0.952 397 V CB 1.752 33.495 31.823 -0.134 0.000 0.988 397 V HN 0.254 nan 8.190 nan 0.000 0.469 398 T N 2.862 117.354 114.554 -0.103 0.000 2.900 398 T HA 0.854 5.203 4.350 -0.001 0.000 0.303 398 T C -0.666 173.920 174.700 -0.191 0.000 1.142 398 T CA -0.283 61.766 62.100 -0.085 0.000 1.007 398 T CB 1.987 70.842 68.868 -0.022 0.000 1.156 398 T HN 1.119 nan 8.240 nan 0.000 0.490 399 A N 1.904 124.603 122.820 -0.200 0.000 2.599 399 A HA 0.817 5.137 4.320 -0.001 0.000 0.294 399 A C -2.090 175.327 177.584 -0.278 0.000 1.055 399 A CA -0.995 50.776 52.037 -0.443 0.000 0.683 399 A CB 0.956 19.721 19.000 -0.392 0.000 1.278 399 A HN 0.763 nan 8.150 nan 0.000 0.412 400 F N -1.809 118.051 119.950 -0.151 0.000 2.599 400 F HA 0.797 5.323 4.527 -0.001 0.000 0.311 400 F C -0.461 175.272 175.800 -0.111 0.000 1.076 400 F CA -1.312 56.633 58.000 -0.093 0.000 0.937 400 F CB 0.690 39.688 39.000 -0.003 0.000 1.282 400 F HN 0.660 nan 8.300 nan 0.000 0.460 401 W N 0.915 122.333 121.300 0.197 0.000 2.030 401 W HA 0.486 5.146 4.660 -0.001 0.000 0.360 401 W C 0.779 177.371 176.519 0.122 0.000 1.370 401 W CA 1.563 58.973 57.345 0.108 0.000 1.433 401 W CB 0.078 29.586 29.460 0.081 0.000 1.204 401 W HN 1.161 nan 8.180 nan 0.000 0.649 439 P HA 0.481 nan 4.420 nan 0.000 0.288 439 P C 0.980 178.393 177.300 0.189 0.000 1.267 439 P CA -0.612 62.640 63.100 0.252 0.000 0.815 439 P CB 1.718 33.643 31.700 0.375 0.000 0.989 440 V N 2.614 122.651 119.914 0.206 0.000 2.515 440 V HA -0.016 4.103 4.120 -0.001 0.000 0.250 440 V C 0.746 176.910 176.094 0.117 0.000 1.058 440 V CA 1.448 63.859 62.300 0.186 0.000 1.064 440 V CB -0.413 31.564 31.823 0.257 0.000 0.675 440 V HN 0.401 nan 8.190 nan 0.000 0.461 441 L N 0.156 121.419 121.223 0.066 0.000 2.388 441 L HA 0.575 4.914 4.340 -0.001 0.000 0.264 441 L C -0.672 176.217 176.870 0.032 0.000 0.998 441 L CA -0.494 54.371 54.840 0.041 0.000 0.817 441 L CB 2.087 44.148 42.059 0.004 0.000 1.338 441 L HN -0.043 nan 8.230 nan 0.000 0.414 442 K N 1.786 122.201 120.400 0.025 0.000 2.581 442 K HA 0.223 4.543 4.320 -0.001 0.000 0.249 442 K C -1.015 175.577 176.600 -0.013 0.000 0.966 442 K CA -0.421 55.875 56.287 0.015 0.000 0.811 442 K CB 1.314 33.831 32.500 0.028 0.000 1.223 442 K HN 0.583 nan 8.250 nan 0.000 0.438 443 D N 2.917 123.300 120.400 -0.028 0.000 2.800 443 D HA -0.151 4.489 4.640 -0.001 0.000 0.232 443 D C -0.344 175.922 176.300 -0.055 0.000 1.137 443 D CA 0.583 54.555 54.000 -0.048 0.000 0.718 443 D CB -0.505 40.262 40.800 -0.054 0.000 1.084 443 D HN 0.446 nan 8.370 nan 0.000 0.432 444 I N 1.145 121.687 120.570 -0.046 0.000 2.533 444 I HA 0.165 4.335 4.170 -0.001 0.000 0.284 444 I C 0.754 176.819 176.117 -0.088 0.000 1.109 444 I CA 0.400 61.684 61.300 -0.026 0.000 1.412 444 I CB 0.380 38.395 38.000 0.025 0.000 1.396 444 I HN 0.117 nan 8.210 nan 0.000 0.543 445 N N 8.167 126.811 118.700 -0.092 0.000 2.519 445 N HA 0.525 5.265 4.740 -0.001 0.000 0.286 445 N C -1.161 174.190 175.510 -0.265 0.000 1.079 445 N CA -0.272 52.666 53.050 -0.186 0.000 0.878 445 N CB 2.574 40.977 38.487 -0.141 0.000 1.375 445 N HN 0.498 nan 8.380 nan 0.000 0.514 446 F N -0.229 119.454 119.950 -0.444 0.000 2.719 446 F HA 0.518 5.044 4.527 -0.001 0.000 0.309 446 F C -1.629 174.005 175.800 -0.277 0.000 1.138 446 F CA -1.048 56.529 58.000 -0.705 0.000 0.943 446 F CB 1.612 39.964 39.000 -1.080 0.000 1.304 446 F HN 0.010 nan 8.300 nan 0.000 0.445 447 K N 3.055 123.543 120.400 0.147 0.000 2.507 447 K HA 0.692 5.011 4.320 -0.001 0.000 0.252 447 K C -2.257 174.540 176.600 0.329 0.000 0.943 447 K CA -0.747 55.627 56.287 0.144 0.000 0.808 447 K CB 2.238 34.788 32.500 0.083 0.000 1.142 447 K HN 0.857 nan 8.250 nan 0.000 0.426 448 I N 3.162 123.913 120.570 0.302 0.000 2.378 448 I HA 0.251 4.420 4.170 -0.001 0.000 0.291 448 I C -0.358 175.857 176.117 0.164 0.000 0.992 448 I CA -0.231 61.228 61.300 0.265 0.000 1.154 448 I CB 1.478 39.654 38.000 0.293 0.000 1.315 448 I HN 0.624 nan 8.210 nan 0.000 0.448 449 E N 4.849 125.130 120.200 0.135 0.000 2.351 449 E HA 0.564 4.913 4.350 -0.001 0.000 0.255 449 E C 0.055 176.709 176.600 0.090 0.000 1.188 449 E CA -0.180 56.278 56.400 0.097 0.000 0.940 449 E CB 0.520 30.269 29.700 0.082 0.000 1.094 449 E HN 0.593 nan 8.360 nan 0.000 0.474 450 R N 0.470 121.014 120.500 0.074 0.000 2.522 450 R HA 0.413 4.753 4.340 -0.001 0.000 0.284 450 R C 1.148 177.488 176.300 0.066 0.000 1.032 450 R CA 0.485 56.627 56.100 0.070 0.000 1.049 450 R CB -1.202 29.132 30.300 0.057 0.000 0.956 450 R HN 1.033 nan 8.270 nan 0.000 0.422 451 G N 0.733 109.577 108.800 0.073 0.000 2.153 451 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.252 451 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.252 451 G C 0.196 175.129 174.900 0.055 0.000 0.994 451 G CA 0.601 45.737 45.100 0.060 0.000 0.698 451 G HN 0.865 nan 8.290 nan 0.000 0.521 452 Q N -1.163 118.680 119.800 0.072 0.000 2.205 452 Q HA 0.683 5.023 4.340 -0.001 0.000 0.249 452 Q C -0.432 175.615 176.000 0.079 0.000 0.948 452 Q CA -1.004 54.843 55.803 0.073 0.000 0.895 452 Q CB 1.860 30.651 28.738 0.089 0.000 1.249 452 Q HN 0.341 nan 8.270 nan 0.000 0.458 453 L N 2.652 123.918 121.223 0.073 0.000 2.276 453 L HA 0.331 4.671 4.340 -0.001 0.000 0.286 453 L C -1.401 175.529 176.870 0.100 0.000 1.024 453 L CA -0.059 54.830 54.840 0.082 0.000 0.826 453 L CB 0.798 42.896 42.059 0.064 0.000 1.211 453 L HN 0.520 nan 8.230 nan 0.000 0.422 454 L N 5.662 126.942 121.223 0.096 0.000 2.268 454 L HA 0.516 4.855 4.340 -0.001 0.000 0.289 454 L C 0.114 177.040 176.870 0.093 0.000 1.064 454 L CA -0.387 54.498 54.840 0.075 0.000 0.824 454 L CB 1.013 43.071 42.059 -0.001 0.000 1.202 454 L HN 0.885 nan 8.230 nan 0.000 0.433 455 A N 5.635 128.533 122.820 0.129 0.000 2.302 455 A HA 0.480 4.800 4.320 -0.001 0.000 0.295 455 A C -0.360 177.303 177.584 0.131 0.000 1.235 455 A CA -0.378 51.752 52.037 0.155 0.000 0.876 455 A CB 0.606 19.724 19.000 0.196 0.000 1.133 455 A HN 0.479 nan 8.150 nan 0.000 0.533 456 V N 2.602 122.584 119.914 0.114 0.000 2.370 456 V HA 0.637 4.756 4.120 -0.001 0.000 0.279 456 V C 0.561 176.739 176.094 0.139 0.000 1.029 456 V CA 0.163 62.526 62.300 0.105 0.000 0.870 456 V CB 0.911 32.775 31.823 0.069 0.000 0.984 456 V HN 1.132 nan 8.190 nan 0.000 0.451 457 A N 3.727 126.643 122.820 0.160 0.000 2.423 457 A HA 1.069 5.389 4.320 -0.001 0.000 0.304 457 A C 0.055 177.746 177.584 0.179 0.000 1.104 457 A CA -0.011 52.128 52.037 0.170 0.000 0.757 457 A CB 2.170 21.282 19.000 0.186 0.000 1.313 457 A HN 1.408 nan 8.150 nan 0.000 0.423 458 G N -0.610 108.295 108.800 0.175 0.000 2.321 458 G HA2 0.591 4.550 3.960 -0.001 0.000 0.296 458 G HA3 0.591 4.550 3.960 -0.001 0.000 0.296 458 G C -0.273 174.730 174.900 0.170 0.000 1.287 458 G CA 0.164 45.374 45.100 0.184 0.000 0.846 458 G HN 1.785 nan 8.290 nan 0.000 0.508 459 S N -1.071 114.740 115.700 0.186 0.000 2.600 459 S HA 0.523 4.993 4.470 -0.001 0.000 0.265 459 S C 0.737 175.436 174.600 0.164 0.000 1.325 459 S CA 0.672 58.977 58.200 0.175 0.000 1.002 459 S CB 1.330 64.673 63.200 0.238 0.000 0.921 459 S HN 1.687 nan 8.310 nan 0.000 0.554 460 T N 0.259 114.892 114.554 0.133 0.000 2.902 460 T HA 0.421 4.771 4.350 -0.001 0.000 0.301 460 T C 1.447 176.219 174.700 0.121 0.000 1.012 460 T CA 0.840 63.008 62.100 0.112 0.000 1.151 460 T CB -0.893 68.027 68.868 0.086 0.000 0.946 460 T HN 2.106 nan 8.240 nan 0.000 0.542 461 G N 2.965 111.834 108.800 0.115 0.000 2.148 461 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.254 461 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.254 461 G C 0.924 175.899 174.900 0.125 0.000 0.981 461 G CA 0.295 45.463 45.100 0.113 0.000 0.670 461 G HN 1.413 nan 8.290 nan 0.000 0.528 462 A N -0.438 122.467 122.820 0.142 0.000 2.167 462 A HA 0.545 4.864 4.320 -0.001 0.000 0.214 462 A C 2.488 180.157 177.584 0.141 0.000 1.151 462 A CA 1.997 54.122 52.037 0.146 0.000 0.735 462 A CB -0.301 18.810 19.000 0.186 0.000 0.802 462 A HN 2.470 nan 8.150 nan 0.000 0.467 463 G N -0.965 107.928 108.800 0.156 0.000 2.154 463 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.186 463 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.186 463 G C 0.829 175.823 174.900 0.158 0.000 1.000 463 G CA 0.497 45.697 45.100 0.168 0.000 0.664 463 G HN 0.456 nan 8.290 nan 0.000 0.513 464 K N -0.251 120.240 120.400 0.152 0.000 2.001 464 K HA -0.010 4.309 4.320 -0.001 0.000 0.208 464 K C 2.551 179.242 176.600 0.152 0.000 1.048 464 K CA 1.780 58.150 56.287 0.140 0.000 0.932 464 K CB -0.329 32.251 32.500 0.132 0.000 0.715 464 K HN 0.261 nan 8.250 nan 0.000 0.437 465 T N 1.005 115.663 114.554 0.172 0.000 2.788 465 T HA -0.101 4.249 4.350 -0.001 0.000 0.268 465 T C 2.100 176.924 174.700 0.206 0.000 1.044 465 T CA 1.398 63.618 62.100 0.200 0.000 1.139 465 T CB -0.164 68.834 68.868 0.215 0.000 0.867 465 T HN 0.126 nan 8.240 nan 0.000 0.454 466 S N 1.262 117.114 115.700 0.254 0.000 2.368 466 S HA -0.056 4.414 4.470 -0.001 0.000 0.225 466 S C 1.938 176.611 174.600 0.122 0.000 1.030 466 S CA 0.722 59.102 58.200 0.300 0.000 0.999 466 S CB -0.517 62.912 63.200 0.382 0.000 0.844 466 S HN 0.304 nan 8.310 nan 0.000 0.459 467 L N 1.327 122.614 121.223 0.108 0.000 2.013 467 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 467 L C 1.902 178.806 176.870 0.056 0.000 1.073 467 L CA 1.618 56.504 54.840 0.077 0.000 0.753 467 L CB -0.542 41.578 42.059 0.103 0.000 0.890 467 L HN 0.190 nan 8.230 nan 0.000 0.432 468 L N -1.591 119.672 121.223 0.068 0.000 2.017 468 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 468 L C 2.434 179.255 176.870 -0.082 0.000 1.073 468 L CA 1.645 56.494 54.840 0.016 0.000 0.745 468 L CB -0.999 41.102 42.059 0.070 0.000 0.894 468 L HN 0.278 nan 8.230 nan 0.000 0.432 469 M N -1.608 117.961 119.600 -0.051 0.000 2.143 469 M HA -0.275 4.204 4.480 -0.001 0.000 0.258 469 M C 2.283 178.537 176.300 -0.077 0.000 1.071 469 M CA 1.659 56.935 55.300 -0.038 0.000 1.088 469 M CB -0.898 31.817 32.600 0.192 0.000 1.360 469 M HN 0.266 nan 8.290 nan 0.000 0.404 470 M N -1.116 118.431 119.600 -0.088 0.000 2.193 470 M HA -0.124 4.355 4.480 -0.001 0.000 0.265 470 M C 1.865 178.117 176.300 -0.082 0.000 1.071 470 M CA 1.247 56.472 55.300 -0.125 0.000 1.140 470 M CB -0.054 32.467 32.600 -0.131 0.000 1.369 470 M HN 0.154 nan 8.290 nan 0.000 0.423 471 I N -0.188 120.347 120.570 -0.059 0.000 2.361 471 I HA -0.313 3.856 4.170 -0.001 0.000 0.251 471 I C 2.061 178.162 176.117 -0.027 0.000 1.133 471 I CA 1.253 62.518 61.300 -0.058 0.000 1.413 471 I CB -0.380 37.564 38.000 -0.093 0.000 1.073 471 I HN 0.401 nan 8.210 nan 0.000 0.424 472 M N -0.082 119.483 119.600 -0.059 0.000 2.595 472 M HA 0.115 4.595 4.480 -0.001 0.000 0.248 472 M C 1.406 177.687 176.300 -0.031 0.000 1.119 472 M CA 0.733 56.004 55.300 -0.049 0.000 1.079 472 M CB 0.327 32.850 32.600 -0.127 0.000 1.472 472 M HN 0.444 nan 8.290 nan 0.000 0.501 473 G N 0.343 109.116 108.800 -0.044 0.000 2.143 473 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.249 473 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.249 473 G C 0.500 175.369 174.900 -0.052 0.000 0.981 473 G CA 0.195 45.266 45.100 -0.049 0.000 0.665 473 G HN 0.467 nan 8.290 nan 0.000 0.528 474 E N -1.119 119.056 120.200 -0.042 0.000 2.502 474 E HA 0.187 4.536 4.350 -0.001 0.000 0.194 474 E C 0.664 177.221 176.600 -0.072 0.000 1.062 474 E CA 0.386 56.792 56.400 0.009 0.000 0.867 474 E CB 0.398 30.160 29.700 0.104 0.000 0.888 474 E HN 0.590 nan 8.360 nan 0.000 0.510 475 L N 0.362 121.454 121.223 -0.219 0.000 2.491 475 L HA 0.284 4.623 4.340 -0.001 0.000 0.267 475 L C -0.621 176.058 176.870 -0.318 0.000 0.971 475 L CA -0.294 54.282 54.840 -0.439 0.000 0.857 475 L CB 1.362 42.957 42.059 -0.774 0.000 1.226 475 L HN -0.138 nan 8.230 nan 0.000 0.408 476 E N 5.881 125.915 120.200 -0.276 0.000 2.316 476 E HA 0.502 4.851 4.350 -0.001 0.000 0.275 476 E C -2.565 173.855 176.600 -0.300 0.000 1.029 476 E CA -1.562 54.700 56.400 -0.231 0.000 0.871 476 E CB -0.197 29.397 29.700 -0.176 0.000 1.022 476 E HN 0.544 nan 8.360 nan 0.000 0.418 477 P HA 0.174 nan 4.420 nan 0.000 0.271 477 P C 0.126 177.250 177.300 -0.294 0.000 1.226 477 P CA -0.109 62.826 63.100 -0.275 0.000 0.765 477 P CB 1.594 33.176 31.700 -0.197 0.000 0.835 478 S N 0.768 116.222 115.700 -0.410 0.000 2.527 478 S HA 0.115 4.584 4.470 -0.001 0.000 0.222 478 S C 0.841 175.332 174.600 -0.181 0.000 0.985 478 S CA 1.049 59.027 58.200 -0.370 0.000 0.921 478 S CB -0.082 62.700 63.200 -0.696 0.000 0.772 478 S HN 0.811 nan 8.310 nan 0.000 0.529 479 E N -0.525 119.580 120.200 -0.158 0.000 2.375 479 E HA 0.555 4.904 4.350 -0.001 0.000 0.280 479 E C -0.114 176.424 176.600 -0.103 0.000 0.972 479 E CA -0.514 55.828 56.400 -0.096 0.000 0.782 479 E CB 0.525 30.192 29.700 -0.054 0.000 1.229 479 E HN 0.737 nan 8.360 nan 0.000 0.439 480 G N -1.175 107.573 108.800 -0.088 0.000 2.757 480 G HA2 0.567 4.526 3.960 -0.001 0.000 0.638 480 G HA3 0.567 4.526 3.960 -0.001 0.000 0.638 480 G C 0.067 174.905 174.900 -0.102 0.000 1.344 480 G CA 0.175 45.218 45.100 -0.095 0.000 0.855 480 G HN 1.837 nan 8.290 nan 0.000 0.537 481 K N -0.658 119.677 120.400 -0.108 0.000 2.471 481 K HA 0.800 5.119 4.320 -0.001 0.000 0.252 481 K C -0.174 176.353 176.600 -0.122 0.000 0.938 481 K CA -0.330 55.895 56.287 -0.104 0.000 0.796 481 K CB 1.456 33.904 32.500 -0.087 0.000 1.161 481 K HN 1.157 nan 8.250 nan 0.000 0.425 482 I N 2.683 123.186 120.570 -0.111 0.000 2.281 482 I HA 0.299 4.468 4.170 -0.001 0.000 0.293 482 I C 1.023 177.103 176.117 -0.063 0.000 1.085 482 I CA -0.619 60.617 61.300 -0.107 0.000 1.257 482 I CB 1.217 39.166 38.000 -0.085 0.000 1.430 482 I HN 0.751 nan 8.210 nan 0.000 0.489 483 K N 5.365 125.723 120.400 -0.070 0.000 2.150 483 K HA 0.255 4.574 4.320 -0.001 0.000 0.261 483 K C -0.842 175.777 176.600 0.031 0.000 1.127 483 K CA -0.211 56.053 56.287 -0.038 0.000 0.989 483 K CB -0.255 32.212 32.500 -0.054 0.000 1.475 483 K HN 0.718 nan 8.250 nan 0.000 0.391 484 H N -0.704 118.325 119.070 -0.068 0.000 2.974 484 H HA 0.735 5.290 4.556 -0.001 0.000 0.366 484 H C -0.612 174.692 175.328 -0.040 0.000 1.155 484 H CA 0.225 56.244 56.048 -0.049 0.000 1.186 484 H CB 2.085 31.820 29.762 -0.045 0.000 1.799 484 H HN 0.669 nan 8.280 nan 0.000 0.541 485 S N 1.787 116.901 115.700 -0.977 0.000 2.543 485 S HA 0.735 5.204 4.470 -0.001 0.000 0.273 485 S C -0.126 174.114 174.600 -0.600 0.000 1.152 485 S CA -0.113 57.668 58.200 -0.699 0.000 0.910 485 S CB 1.226 64.251 63.200 -0.291 0.000 1.105 485 S HN 1.416 nan 8.310 nan 0.000 0.465 486 G N 0.654 109.236 108.800 -0.363 0.000 2.356 486 G HA2 0.465 4.424 3.960 -0.001 0.000 0.300 486 G HA3 0.465 4.424 3.960 -0.001 0.000 0.300 486 G C -1.523 173.359 174.900 -0.030 0.000 1.331 486 G CA -0.945 44.078 45.100 -0.128 0.000 0.905 486 G HN 0.753 nan 8.290 nan 0.000 0.587 487 R N -0.325 120.169 120.500 -0.010 0.000 2.357 487 R HA 0.655 4.994 4.340 -0.001 0.000 0.296 487 R C -0.399 175.888 176.300 -0.022 0.000 1.052 487 R CA -0.497 55.598 56.100 -0.008 0.000 0.988 487 R CB 0.483 30.770 30.300 -0.021 0.000 1.025 487 R HN 0.410 nan 8.270 nan 0.000 0.469 488 I N 1.744 122.313 120.570 -0.001 0.000 2.441 488 I HA 0.176 4.345 4.170 -0.001 0.000 0.295 488 I C -0.074 176.018 176.117 -0.043 0.000 0.994 488 I CA -0.348 60.936 61.300 -0.027 0.000 1.144 488 I CB 2.114 40.144 38.000 0.049 0.000 1.314 488 I HN 0.462 nan 8.210 nan 0.000 0.445 489 S N 5.869 121.485 115.700 -0.140 0.000 2.449 489 S HA 0.535 5.005 4.470 -0.001 0.000 0.310 489 S C -1.040 173.682 174.600 0.204 0.000 1.096 489 S CA -0.436 57.778 58.200 0.023 0.000 1.095 489 S CB 0.503 63.691 63.200 -0.021 0.000 1.007 489 S HN 0.353 nan 8.310 nan 0.000 0.474 490 F N 5.569 125.580 119.950 0.102 0.000 2.426 490 F HA 0.577 5.104 4.527 -0.001 0.000 0.348 490 F C -0.305 175.597 175.800 0.170 0.000 1.124 490 F CA -1.286 56.790 58.000 0.127 0.000 1.008 490 F CB 0.826 39.901 39.000 0.126 0.000 1.139 490 F HN 0.610 nan 8.300 nan 0.000 0.452 491 C N 7.259 126.338 119.300 -0.369 0.000 2.255 491 C HA 0.694 5.154 4.460 -0.001 0.000 0.326 491 C C 0.314 174.709 174.990 -0.991 0.000 1.258 491 C CA -0.251 58.474 59.018 -0.488 0.000 1.676 491 C CB -1.249 26.349 27.740 -0.237 0.000 2.314 491 C HN 0.951 nan 8.230 nan 0.000 0.509 492 S N 4.261 119.447 115.700 -0.857 0.000 2.632 492 S HA 0.219 4.688 4.470 -0.001 0.000 0.267 492 S C 0.888 175.343 174.600 -0.240 0.000 1.276 492 S CA -0.141 57.700 58.200 -0.599 0.000 0.998 492 S CB 0.946 64.166 63.200 0.034 0.000 0.953 492 S HN 0.913 nan 8.310 nan 0.000 0.547 493 Q N -0.156 119.513 119.800 -0.220 0.000 2.451 493 Q HA 0.162 4.502 4.340 -0.001 0.000 0.206 493 Q C -0.882 174.875 176.000 -0.404 0.000 0.947 493 Q CA 0.321 55.915 55.803 -0.350 0.000 0.937 493 Q CB -0.398 28.073 28.738 -0.446 0.000 1.025 493 Q HN 0.673 nan 8.270 nan 0.000 0.511 494 F N 1.769 121.781 119.950 0.104 0.000 2.411 494 F HA 0.393 4.919 4.527 -0.001 0.000 0.352 494 F C 0.150 176.062 175.800 0.187 0.000 1.123 494 F CA -1.144 56.945 58.000 0.148 0.000 1.044 494 F CB 1.565 40.655 39.000 0.151 0.000 1.135 494 F HN -0.142 nan 8.300 nan 0.000 0.461 495 S N 4.068 119.942 115.700 0.291 0.000 2.572 495 S HA 0.248 4.717 4.470 -0.001 0.000 0.279 495 S C -0.629 174.163 174.600 0.319 0.000 1.341 495 S CA -0.534 57.776 58.200 0.183 0.000 1.043 495 S CB 0.371 63.626 63.200 0.092 0.000 0.887 495 S HN 0.719 nan 8.310 nan 0.000 0.516 496 W N 0.530 121.868 121.300 0.063 0.000 3.062 496 W HA 0.713 5.372 4.660 -0.001 0.000 0.336 496 W C -2.086 174.451 176.519 0.030 0.000 1.224 496 W CA -1.034 56.340 57.345 0.048 0.000 1.159 496 W CB 0.754 30.247 29.460 0.055 0.000 1.454 496 W HN 0.258 nan 8.180 nan 0.000 0.569 497 I N 2.756 123.526 120.570 0.333 0.000 2.548 497 I HA 0.223 4.392 4.170 -0.001 0.000 0.287 497 I C -0.321 175.939 176.117 0.239 0.000 1.103 497 I CA -1.287 60.099 61.300 0.143 0.000 1.049 497 I CB 2.160 40.191 38.000 0.052 0.000 1.232 497 I HN 0.460 nan 8.210 nan 0.000 0.429 498 M N 7.687 127.419 119.600 0.221 0.000 2.233 498 M HA 0.263 4.743 4.480 -0.001 0.000 0.350 498 M C -2.042 174.306 176.300 0.081 0.000 1.176 498 M CA -1.172 54.240 55.300 0.187 0.000 1.150 498 M CB 0.798 33.516 32.600 0.196 0.000 1.530 498 M HN 0.209 nan 8.290 nan 0.000 0.459 499 P HA 0.186 nan 4.420 nan 0.000 0.262 499 P C -0.201 177.103 177.300 0.008 0.000 1.199 499 P CA 0.428 63.541 63.100 0.022 0.000 0.763 499 P CB 0.223 31.934 31.700 0.019 0.000 0.790 500 G N 2.027 110.817 108.800 -0.017 0.000 2.357 500 G HA2 0.209 4.169 3.960 -0.001 0.000 0.289 500 G HA3 0.209 4.169 3.960 -0.001 0.000 0.289 500 G C -0.510 174.355 174.900 -0.059 0.000 1.302 500 G CA -0.199 44.880 45.100 -0.034 0.000 0.936 500 G HN 0.687 nan 8.290 nan 0.000 0.513 501 T N -1.326 113.183 114.554 -0.075 0.000 2.754 501 T HA 0.549 4.899 4.350 -0.001 0.000 0.286 501 T C 1.851 176.496 174.700 -0.092 0.000 0.997 501 T CA 0.119 62.161 62.100 -0.096 0.000 0.982 501 T CB 0.820 69.623 68.868 -0.108 0.000 1.027 501 T HN 0.613 nan 8.240 nan 0.000 0.529 502 I N 0.331 120.845 120.570 -0.093 0.000 2.179 502 I HA -0.109 4.060 4.170 -0.001 0.000 0.242 502 I C 2.800 178.894 176.117 -0.039 0.000 1.088 502 I CA 1.683 62.948 61.300 -0.059 0.000 1.357 502 I CB -0.477 37.503 38.000 -0.033 0.000 1.051 502 I HN 0.780 nan 8.210 nan 0.000 0.409 503 K N 1.415 121.773 120.400 -0.069 0.000 2.032 503 K HA -0.230 4.089 4.320 -0.001 0.000 0.209 503 K C 1.940 178.405 176.600 -0.224 0.000 1.048 503 K CA 1.717 57.894 56.287 -0.183 0.000 0.927 503 K CB -0.045 32.243 32.500 -0.354 0.000 0.712 503 K HN 0.284 nan 8.250 nan 0.000 0.441 504 E N 0.017 120.114 120.200 -0.173 0.000 2.077 504 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 504 E C 1.846 178.397 176.600 -0.081 0.000 0.989 504 E CA 0.917 57.238 56.400 -0.131 0.000 0.800 504 E CB -0.090 29.554 29.700 -0.094 0.000 0.746 504 E HN 0.361 nan 8.360 nan 0.000 0.452 505 N N 0.431 119.089 118.700 -0.071 0.000 2.364 505 N HA -0.126 4.613 4.740 -0.001 0.000 0.183 505 N C 1.640 177.098 175.510 -0.087 0.000 1.022 505 N CA 0.927 53.936 53.050 -0.068 0.000 0.883 505 N CB 0.137 38.571 38.487 -0.088 0.000 0.965 505 N HN 0.236 nan 8.380 nan 0.000 0.438 506 I N -0.568 119.952 120.570 -0.083 0.000 3.081 506 I HA 0.045 4.214 4.170 -0.001 0.000 0.274 506 I C 0.852 176.878 176.117 -0.153 0.000 1.178 506 I CA -0.005 61.249 61.300 -0.078 0.000 1.460 506 I CB 0.405 38.406 38.000 0.003 0.000 1.137 506 I HN -0.078 nan 8.210 nan 0.000 0.443 510 V N 0.423 120.391 119.914 0.090 0.000 3.359 510 V HA 0.490 4.609 4.120 -0.001 0.000 0.270 510 V C 0.418 176.583 176.094 0.118 0.000 1.583 510 V CA 1.219 63.564 62.300 0.074 0.000 1.019 510 V CB 1.110 32.971 31.823 0.064 0.000 0.831 510 V HN 0.558 nan 8.190 nan 0.000 0.426 511 S N 0.964 116.770 115.700 0.175 0.000 2.411 511 S HA 0.434 4.903 4.470 -0.001 0.000 0.294 511 S C -1.090 173.718 174.600 0.346 0.000 1.115 511 S CA -0.233 58.095 58.200 0.214 0.000 1.071 511 S CB 0.229 63.539 63.200 0.183 0.000 0.967 511 S HN 0.422 nan 8.310 nan 0.000 0.488 512 Y N 4.888 125.268 120.300 0.133 0.000 2.342 512 Y HA 0.491 5.041 4.550 -0.001 0.000 0.338 512 Y C -0.469 175.533 175.900 0.170 0.000 0.965 512 Y CA -1.405 56.774 58.100 0.133 0.000 1.159 512 Y CB 0.908 39.365 38.460 -0.006 0.000 1.157 512 Y HN 0.558 nan 8.280 nan 0.000 0.486 513 D N 5.422 125.759 120.400 -0.106 0.000 2.492 513 D HA 0.107 4.746 4.640 -0.001 0.000 0.248 513 D C 0.494 176.543 176.300 -0.418 0.000 1.101 513 D CA -0.158 53.670 54.000 -0.286 0.000 0.840 513 D CB 1.663 42.469 40.800 0.010 0.000 1.209 513 D HN 0.921 nan 8.370 nan 0.000 0.524 514 E N 2.908 122.706 120.200 -0.669 0.000 2.077 514 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 514 E C 0.754 177.267 176.600 -0.145 0.000 0.989 514 E CA 1.346 57.481 56.400 -0.442 0.000 0.800 514 E CB 0.126 29.524 29.700 -0.504 0.000 0.746 514 E HN 0.593 nan 8.360 nan 0.000 0.452 515 Y N 0.240 120.542 120.300 0.003 0.000 2.220 515 Y HA -0.066 4.483 4.550 -0.001 0.000 0.291 515 Y C 2.651 178.598 175.900 0.079 0.000 1.129 515 Y CA 1.332 59.456 58.100 0.040 0.000 1.161 515 Y CB -0.395 38.069 38.460 0.007 0.000 0.997 515 Y HN -0.029 nan 8.280 nan 0.000 0.522 516 R N -0.455 120.204 120.500 0.265 0.000 2.080 516 R HA -0.270 4.070 4.340 -0.001 0.000 0.236 516 R C 2.236 178.757 176.300 0.369 0.000 1.137 516 R CA 1.962 58.203 56.100 0.235 0.000 0.943 516 R CB -0.831 29.552 30.300 0.139 0.000 0.846 516 R HN 0.396 nan 8.270 nan 0.000 0.431 517 Y N 1.300 121.819 120.300 0.364 0.000 2.081 517 Y HA -0.327 4.222 4.550 -0.001 0.000 0.280 517 Y C 2.461 178.446 175.900 0.143 0.000 1.163 517 Y CA 2.399 60.657 58.100 0.263 0.000 1.135 517 Y CB -0.465 38.115 38.460 0.201 0.000 0.970 517 Y HN 0.033 nan 8.280 nan 0.000 0.498 518 R N 0.898 121.431 120.500 0.054 0.000 2.083 518 R HA -0.160 4.180 4.340 -0.001 0.000 0.237 518 R C 2.525 178.777 176.300 -0.080 0.000 1.137 518 R CA 2.258 58.310 56.100 -0.080 0.000 0.951 518 R CB -1.207 29.110 30.300 0.029 0.000 0.851 518 R HN 0.517 nan 8.270 nan 0.000 0.434 519 S N -0.816 114.890 115.700 0.010 0.000 2.383 519 S HA -0.082 4.387 4.470 -0.001 0.000 0.227 519 S C 2.083 176.668 174.600 -0.024 0.000 1.026 519 S CA 1.237 59.440 58.200 0.005 0.000 0.981 519 S CB -0.662 62.560 63.200 0.038 0.000 0.818 519 S HN 0.120 nan 8.310 nan 0.000 0.472 520 V N 3.392 123.300 119.914 -0.009 0.000 2.358 520 V HA -0.120 4.000 4.120 -0.001 0.000 0.246 520 V C 2.529 178.563 176.094 -0.100 0.000 1.047 520 V CA 1.868 64.158 62.300 -0.017 0.000 1.035 520 V CB -0.853 31.031 31.823 0.102 0.000 0.658 520 V HN 0.760 nan 8.190 nan 0.000 0.452 521 I N -1.263 119.164 120.570 -0.238 0.000 2.546 521 I HA -0.138 4.031 4.170 -0.001 0.000 0.255 521 I C 2.385 178.422 176.117 -0.133 0.000 1.163 521 I CA 1.781 62.938 61.300 -0.237 0.000 1.457 521 I CB -0.577 37.174 38.000 -0.415 0.000 1.092 521 I HN 0.207 nan 8.210 nan 0.000 0.434 522 K N 2.183 122.515 120.400 -0.114 0.000 2.002 522 K HA -0.130 4.189 4.320 -0.001 0.000 0.209 522 K C 2.281 178.855 176.600 -0.043 0.000 1.048 522 K CA 1.804 58.053 56.287 -0.064 0.000 0.930 522 K CB -0.257 32.214 32.500 -0.048 0.000 0.714 522 K HN 0.405 nan 8.250 nan 0.000 0.438 523 A N 0.307 123.102 122.820 -0.041 0.000 1.969 523 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 523 A C 2.046 179.623 177.584 -0.011 0.000 1.169 523 A CA 1.378 53.398 52.037 -0.029 0.000 0.635 523 A CB -0.572 18.407 19.000 -0.036 0.000 0.810 523 A HN 0.568 nan 8.150 nan 0.000 0.445 524 C N -0.228 119.063 119.300 -0.014 0.000 2.613 524 C HA 0.190 4.649 4.460 -0.001 0.000 0.273 524 C C 0.417 175.415 174.990 0.012 0.000 1.304 524 C CA -0.126 58.899 59.018 0.012 0.000 1.702 524 C CB -1.252 26.489 27.740 0.002 0.000 1.792 524 C HN 0.664 nan 8.230 nan 0.000 0.588 525 Q N -0.663 119.134 119.800 -0.005 0.000 2.470 525 Q HA -0.187 4.152 4.340 -0.001 0.000 0.294 525 Q C 0.485 176.484 176.000 -0.002 0.000 1.356 525 Q CA 0.641 56.442 55.803 -0.003 0.000 0.805 525 Q CB -1.823 26.922 28.738 0.012 0.000 1.157 525 Q HN 0.669 nan 8.270 nan 0.000 0.431 526 L N -1.198 120.015 121.223 -0.017 0.000 2.590 526 L HA 0.041 4.381 4.340 -0.001 0.000 0.227 526 L C 2.039 178.906 176.870 -0.006 0.000 1.099 526 L CA 0.137 54.973 54.840 -0.007 0.000 0.872 526 L CB 0.170 42.216 42.059 -0.022 0.000 1.088 526 L HN 0.219 nan 8.230 nan 0.000 0.479 527 E N 0.372 120.558 120.200 -0.024 0.000 2.085 527 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 527 E C 1.763 178.359 176.600 -0.008 0.000 0.994 527 E CA 1.143 57.532 56.400 -0.018 0.000 0.801 527 E CB 0.107 29.791 29.700 -0.027 0.000 0.743 527 E HN 0.426 nan 8.360 nan 0.000 0.453 528 E N 0.715 120.905 120.200 -0.016 0.000 2.051 528 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 528 E C 1.820 178.392 176.600 -0.046 0.000 0.991 528 E CA 0.964 57.346 56.400 -0.030 0.000 0.799 528 E CB -0.013 29.669 29.700 -0.030 0.000 0.748 528 E HN 0.253 nan 8.360 nan 0.000 0.449 529 D N 0.606 120.993 120.400 -0.021 0.000 2.104 529 D HA -0.166 4.473 4.640 -0.001 0.000 0.194 529 D C 2.071 178.387 176.300 0.026 0.000 0.994 529 D CA 0.968 54.959 54.000 -0.015 0.000 0.830 529 D CB -0.202 40.640 40.800 0.071 0.000 0.959 529 D HN 0.219 nan 8.370 nan 0.000 0.452 530 I N 1.202 121.833 120.570 0.103 0.000 2.315 530 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 530 I C 2.524 178.719 176.117 0.131 0.000 1.117 530 I CA 1.038 62.457 61.300 0.197 0.000 1.404 530 I CB -0.183 37.891 38.000 0.123 0.000 1.071 530 I HN -0.013 nan 8.210 nan 0.000 0.419 531 S N 0.291 116.005 115.700 0.023 0.000 2.453 531 S HA -0.118 4.351 4.470 -0.001 0.000 0.231 531 S C 1.849 176.408 174.600 -0.067 0.000 1.005 531 S CA 0.624 58.822 58.200 -0.004 0.000 0.949 531 S CB -0.225 62.965 63.200 -0.017 0.000 0.774 531 S HN 0.219 nan 8.310 nan 0.000 0.510 532 K N 0.406 120.689 120.400 -0.195 0.000 2.504 532 K HA 0.277 4.597 4.320 -0.001 0.000 0.195 532 K C -0.685 175.638 176.600 -0.460 0.000 1.036 532 K CA 0.262 56.335 56.287 -0.356 0.000 0.984 532 K CB -0.184 32.012 32.500 -0.506 0.000 0.788 532 K HN 0.423 nan 8.250 nan 0.000 0.488 533 F N -1.081 118.867 119.950 -0.004 0.000 2.469 533 F HA 0.356 4.883 4.527 -0.001 0.000 0.332 533 F C 1.236 177.034 175.800 -0.005 0.000 1.103 533 F CA -1.162 56.835 58.000 -0.005 0.000 0.979 533 F CB 1.356 40.352 39.000 -0.005 0.000 1.137 533 F HN -0.188 nan 8.300 nan 0.000 0.463 534 A N 1.469 124.404 122.820 0.191 0.000 1.908 534 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 534 A C 1.828 179.464 177.584 0.086 0.000 1.181 534 A CA 1.853 53.951 52.037 0.100 0.000 0.627 534 A CB -0.500 18.544 19.000 0.073 0.000 0.818 534 A HN 0.742 nan 8.150 nan 0.000 0.445 535 E N -0.676 119.580 120.200 0.092 0.000 2.476 535 E HA 0.137 4.487 4.350 -0.001 0.000 0.191 535 E C 0.623 177.255 176.600 0.054 0.000 1.064 535 E CA 0.156 56.582 56.400 0.043 0.000 0.866 535 E CB -0.321 29.378 29.700 -0.002 0.000 0.952 535 E HN 0.537 nan 8.360 nan 0.000 0.492 536 K N -0.159 120.315 120.400 0.123 0.000 1.824 536 K HA -0.270 4.050 4.320 -0.001 0.000 0.120 536 K C 0.415 177.079 176.600 0.106 0.000 1.268 536 K CA 1.973 58.344 56.287 0.139 0.000 0.420 536 K CB -1.394 31.157 32.500 0.086 0.000 0.586 536 K HN 0.287 nan 8.250 nan 0.000 0.907 537 D N 0.785 121.231 120.400 0.077 0.000 2.324 537 D HA 0.013 4.652 4.640 -0.001 0.000 0.235 537 D C 0.389 176.673 176.300 -0.028 0.000 1.095 537 D CA 0.673 54.702 54.000 0.049 0.000 0.871 537 D CB -0.706 40.172 40.800 0.130 0.000 0.906 537 D HN 0.397 nan 8.370 nan 0.000 0.522 538 N N 0.210 118.886 118.700 -0.041 0.000 2.268 538 N HA 0.156 4.896 4.740 -0.001 0.000 0.204 538 N C 0.177 175.633 175.510 -0.090 0.000 1.124 538 N CA -0.394 52.611 53.050 -0.075 0.000 0.838 538 N CB 0.237 38.685 38.487 -0.066 0.000 0.994 538 N HN 0.369 nan 8.380 nan 0.000 0.489 539 I N -1.019 119.478 120.570 -0.123 0.000 2.648 539 I HA 0.145 4.314 4.170 -0.001 0.000 0.284 539 I C 0.049 176.058 176.117 -0.180 0.000 1.153 539 I CA -0.705 60.482 61.300 -0.188 0.000 1.426 539 I CB 0.510 38.279 38.000 -0.386 0.000 1.381 539 I HN -0.335 nan 8.210 nan 0.000 0.571 540 V N 6.981 126.809 119.914 -0.144 0.000 2.509 540 V HA 0.444 4.563 4.120 -0.001 0.000 0.284 540 V C 0.342 176.365 176.094 -0.118 0.000 1.047 540 V CA -0.488 61.746 62.300 -0.110 0.000 0.952 540 V CB 1.082 32.859 31.823 -0.076 0.000 0.988 540 V HN 0.593 nan 8.190 nan 0.000 0.469 541 L N 3.539 124.706 121.223 -0.093 0.000 2.341 541 L HA 1.002 5.341 4.340 -0.001 0.000 0.267 541 L C 0.637 177.482 176.870 -0.042 0.000 1.009 541 L CA 0.069 54.862 54.840 -0.080 0.000 0.819 541 L CB 1.993 44.004 42.059 -0.081 0.000 1.323 541 L HN 0.958 nan 8.230 nan 0.000 0.425 542 G N 1.062 109.844 108.800 -0.029 0.000 2.236 542 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.231 542 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.231 542 G C 0.088 174.981 174.900 -0.011 0.000 1.334 542 G CA 0.070 45.164 45.100 -0.011 0.000 1.137 542 G HN 0.538 nan 8.290 nan 0.000 0.482 543 E N 0.234 120.430 120.200 -0.007 0.000 2.072 543 E HA 0.135 4.484 4.350 -0.001 0.000 0.191 543 E C 1.960 178.553 176.600 -0.011 0.000 0.985 543 E CA 1.796 58.192 56.400 -0.007 0.000 0.801 543 E CB -0.632 29.065 29.700 -0.004 0.000 0.750 543 E HN 1.022 nan 8.360 nan 0.000 0.452 544 G N -0.142 108.649 108.800 -0.015 0.000 3.506 544 G HA2 0.512 4.471 3.960 -0.001 0.000 0.268 544 G HA3 0.512 4.471 3.960 -0.001 0.000 0.268 544 G C -0.129 174.753 174.900 -0.031 0.000 0.959 544 G CA 0.091 45.179 45.100 -0.020 0.000 1.823 544 G HN 0.272 nan 8.290 nan 0.000 0.615 545 G N 0.086 108.867 108.800 -0.032 0.000 2.605 545 G HA2 0.428 4.387 3.960 -0.001 0.000 0.296 545 G HA3 0.428 4.387 3.960 -0.001 0.000 0.296 545 G C 0.375 175.247 174.900 -0.047 0.000 1.304 545 G CA -0.740 44.330 45.100 -0.050 0.000 0.941 545 G HN 0.269 nan 8.290 nan 0.000 0.475 546 I N -0.207 120.317 120.570 -0.077 0.000 3.111 546 I HA 0.125 4.294 4.170 -0.001 0.000 0.272 546 I C 0.618 176.732 176.117 -0.005 0.000 1.268 546 I CA 0.824 62.094 61.300 -0.050 0.000 1.467 546 I CB -0.306 37.617 38.000 -0.129 0.000 1.087 546 I HN 0.575 nan 8.210 nan 0.000 0.467 547 T N 1.278 115.821 114.554 -0.017 0.000 1.969 547 T HA -0.136 4.213 4.350 -0.001 0.000 0.592 547 T C -0.543 174.170 174.700 0.022 0.000 0.903 547 T CA 0.037 62.138 62.100 0.001 0.000 3.149 547 T CB -1.389 67.485 68.868 0.010 0.000 1.870 547 T HN 0.106 nan 8.240 nan 0.000 0.458 548 L N 3.419 124.649 121.223 0.011 0.000 2.343 548 L HA 0.689 5.029 4.340 -0.001 0.000 0.275 548 L C 1.164 178.042 176.870 0.012 0.000 1.056 548 L CA 0.001 54.860 54.840 0.032 0.000 0.804 548 L CB 1.719 43.786 42.059 0.013 0.000 1.203 548 L HN 0.893 nan 8.230 nan 0.000 0.440 549 S N 1.774 117.489 115.700 0.024 0.000 2.580 549 S HA 0.091 4.561 4.470 -0.001 0.000 0.266 549 S C 0.943 175.515 174.600 -0.047 0.000 1.354 549 S CA -0.325 57.868 58.200 -0.011 0.000 1.008 549 S CB 0.516 63.722 63.200 0.010 0.000 0.898 549 S HN 0.603 nan 8.310 nan 0.000 0.555 550 E N 2.090 122.214 120.200 -0.127 0.000 2.118 550 E HA -0.093 4.256 4.350 -0.001 0.000 0.195 550 E C 2.127 178.704 176.600 -0.038 0.000 0.992 550 E CA 1.516 57.780 56.400 -0.226 0.000 0.804 550 E CB -1.108 28.157 29.700 -0.725 0.000 0.741 550 E HN 0.898 nan 8.360 nan 0.000 0.458 551 G N 1.072 109.891 108.800 0.032 0.000 2.402 551 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.216 551 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.216 551 G C 1.556 176.495 174.900 0.065 0.000 1.162 551 G CA 0.559 45.716 45.100 0.095 0.000 0.777 551 G HN 0.255 nan 8.290 nan 0.000 0.539 552 Q N -0.217 119.610 119.800 0.043 0.000 2.084 552 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 552 Q C 2.772 178.782 176.000 0.017 0.000 0.978 552 Q CA 1.421 57.250 55.803 0.042 0.000 0.844 552 Q CB -0.143 28.633 28.738 0.063 0.000 0.898 552 Q HN 0.568 nan 8.270 nan 0.000 0.426 553 Q N -0.265 119.537 119.800 0.002 0.000 2.119 553 Q HA -0.101 4.239 4.340 -0.001 0.000 0.201 553 Q C 2.146 178.127 176.000 -0.032 0.000 0.972 553 Q CA 1.102 56.891 55.803 -0.023 0.000 0.847 553 Q CB -0.139 28.587 28.738 -0.019 0.000 0.903 553 Q HN 0.366 nan 8.270 nan 0.000 0.433 554 A N 1.785 124.612 122.820 0.013 0.000 1.902 554 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 554 A C 1.954 179.531 177.584 -0.011 0.000 1.181 554 A CA 1.405 53.453 52.037 0.018 0.000 0.623 554 A CB -0.249 18.808 19.000 0.095 0.000 0.818 554 A HN 0.172 nan 8.150 nan 0.000 0.443 555 K N -0.532 119.876 120.400 0.014 0.000 2.057 555 K HA -0.004 4.316 4.320 -0.001 0.000 0.206 555 K C 1.844 178.425 176.600 -0.031 0.000 1.050 555 K CA 1.364 57.658 56.287 0.012 0.000 0.935 555 K CB -0.362 32.159 32.500 0.034 0.000 0.715 555 K HN 0.519 nan 8.250 nan 0.000 0.439 556 I N 1.182 121.722 120.570 -0.051 0.000 2.226 556 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 556 I C 2.281 178.300 176.117 -0.162 0.000 1.100 556 I CA 1.117 62.364 61.300 -0.089 0.000 1.374 556 I CB -0.206 37.738 38.000 -0.094 0.000 1.057 556 I HN 0.056 nan 8.210 nan 0.000 0.413 557 S N 0.682 116.253 115.700 -0.215 0.000 2.368 557 S HA -0.170 4.299 4.470 -0.001 0.000 0.225 557 S C 1.883 176.353 174.600 -0.217 0.000 1.030 557 S CA 1.285 59.284 58.200 -0.335 0.000 0.999 557 S CB -0.353 62.648 63.200 -0.332 0.000 0.844 557 S HN 0.319 nan 8.310 nan 0.000 0.459 558 L N 1.863 123.003 121.223 -0.139 0.000 2.072 558 L HA 0.113 4.452 4.340 -0.001 0.000 0.205 558 L C 2.308 179.151 176.870 -0.046 0.000 1.079 558 L CA 1.722 56.503 54.840 -0.098 0.000 0.752 558 L CB -1.077 40.929 42.059 -0.088 0.000 0.906 558 L HN 0.218 nan 8.230 nan 0.000 0.436 559 A N -0.075 122.722 122.820 -0.039 0.000 1.883 559 A HA -0.291 4.028 4.320 -0.001 0.000 0.217 559 A C 2.562 180.178 177.584 0.054 0.000 1.186 559 A CA 2.015 54.053 52.037 0.001 0.000 0.624 559 A CB -0.760 18.228 19.000 -0.021 0.000 0.822 559 A HN 0.533 nan 8.150 nan 0.000 0.444 560 R N -0.442 120.054 120.500 -0.006 0.000 2.091 560 R HA -0.148 4.192 4.340 -0.001 0.000 0.238 560 R C 2.257 178.633 176.300 0.127 0.000 1.136 560 R CA 1.617 57.735 56.100 0.030 0.000 0.959 560 R CB -0.402 29.817 30.300 -0.136 0.000 0.856 560 R HN 0.460 nan 8.270 nan 0.000 0.437 561 A N 0.007 122.875 122.820 0.081 0.000 1.897 561 A HA -0.046 4.273 4.320 -0.001 0.000 0.215 561 A C 2.193 179.939 177.584 0.269 0.000 1.181 561 A CA 1.295 53.429 52.037 0.163 0.000 0.620 561 A CB -0.246 18.809 19.000 0.092 0.000 0.821 561 A HN 0.231 nan 8.150 nan 0.000 0.443 562 V N -1.586 118.419 119.914 0.153 0.000 2.548 562 V HA -0.197 3.922 4.120 -0.001 0.000 0.249 562 V C 2.269 178.452 176.094 0.148 0.000 1.055 562 V CA 1.695 64.026 62.300 0.051 0.000 1.065 562 V CB -0.952 30.831 31.823 -0.066 0.000 0.681 562 V HN 0.700 nan 8.190 nan 0.000 0.462 563 Y N 1.766 122.125 120.300 0.098 0.000 2.242 563 Y HA -0.033 4.516 4.550 -0.001 0.000 0.291 563 Y C 1.613 177.615 175.900 0.170 0.000 1.137 563 Y CA 1.028 59.204 58.100 0.127 0.000 1.181 563 Y CB -0.014 38.533 38.460 0.144 0.000 0.989 563 Y HN 0.151 nan 8.280 nan 0.000 0.527 564 K N 2.109 122.669 120.400 0.267 0.000 2.484 564 K HA -0.112 4.207 4.320 -0.001 0.000 0.280 564 K C -0.590 176.094 176.600 0.140 0.000 1.013 564 K CA 0.077 56.468 56.287 0.175 0.000 1.029 564 K CB 0.051 32.673 32.500 0.204 0.000 0.902 564 K HN 0.121 nan 8.250 nan 0.000 0.481 565 D N 2.777 123.195 120.400 0.031 0.000 2.317 565 D HA 0.315 4.954 4.640 -0.001 0.000 0.252 565 D C -1.170 175.145 176.300 0.025 0.000 1.174 565 D CA 0.269 54.299 54.000 0.049 0.000 0.866 565 D CB 1.069 41.860 40.800 -0.016 0.000 1.127 565 D HN 0.635 nan 8.370 nan 0.000 0.467 566 A N 3.538 126.360 122.820 0.005 0.000 2.609 566 A HA 0.327 4.646 4.320 -0.001 0.000 0.291 566 A C 0.316 177.798 177.584 -0.170 0.000 1.096 566 A CA -0.619 51.297 52.037 -0.202 0.000 0.684 566 A CB 1.359 20.042 19.000 -0.529 0.000 1.282 566 A HN 0.462 nan 8.150 nan 0.000 0.412 567 D N -0.629 119.695 120.400 -0.128 0.000 2.216 567 D HA 0.096 4.736 4.640 -0.001 0.000 0.208 567 D C -0.230 176.057 176.300 -0.020 0.000 0.960 567 D CA 1.218 55.210 54.000 -0.012 0.000 0.861 567 D CB 0.417 41.238 40.800 0.036 0.000 0.985 567 D HN 0.247 nan 8.370 nan 0.000 0.493 568 L N 0.778 121.916 121.223 -0.142 0.000 2.381 568 L HA 0.295 4.634 4.340 -0.001 0.000 0.274 568 L C -1.742 174.959 176.870 -0.282 0.000 0.988 568 L CA -0.796 53.987 54.840 -0.095 0.000 0.824 568 L CB 1.494 43.532 42.059 -0.036 0.000 1.263 568 L HN -0.201 nan 8.230 nan 0.000 0.410 569 Y N 5.556 125.901 120.300 0.076 0.000 2.335 569 Y HA 0.561 5.110 4.550 -0.001 0.000 0.339 569 Y C -0.364 175.596 175.900 0.101 0.000 0.987 569 Y CA -0.547 57.605 58.100 0.087 0.000 1.140 569 Y CB 1.337 39.832 38.460 0.059 0.000 1.173 569 Y HN 0.355 nan 8.280 nan 0.000 0.486 570 L N 5.782 127.157 121.223 0.253 0.000 2.295 570 L HA 0.370 4.709 4.340 -0.001 0.000 0.281 570 L C -1.252 175.783 176.870 0.275 0.000 1.018 570 L CA -0.738 54.270 54.840 0.280 0.000 0.841 570 L CB 0.768 43.031 42.059 0.339 0.000 1.218 570 L HN 0.411 nan 8.230 nan 0.000 0.424 571 L N 3.392 124.711 121.223 0.159 0.000 2.301 571 L HA 0.354 4.694 4.340 -0.001 0.000 0.278 571 L C -0.108 176.764 176.870 0.003 0.000 1.022 571 L CA -0.077 54.774 54.840 0.019 0.000 0.854 571 L CB 1.010 43.058 42.059 -0.017 0.000 1.226 571 L HN 0.379 nan 8.230 nan 0.000 0.429 572 D N 2.377 122.751 120.400 -0.044 0.000 2.428 572 D HA 0.180 4.819 4.640 -0.001 0.000 0.221 572 D C -0.052 176.185 176.300 -0.105 0.000 1.123 572 D CA -0.033 53.972 54.000 0.007 0.000 0.869 572 D CB 0.610 41.493 40.800 0.139 0.000 1.032 572 D HN 0.490 nan 8.370 nan 0.000 0.506 573 S N 4.309 119.960 115.700 -0.082 0.000 3.255 573 S HA -0.129 4.340 4.470 -0.001 0.000 0.358 573 S C -1.640 172.826 174.600 -0.223 0.000 0.915 573 S CA 0.087 58.222 58.200 -0.109 0.000 1.335 573 S CB -0.740 62.418 63.200 -0.069 0.000 0.938 573 S HN 0.586 nan 8.310 nan 0.000 0.550 574 P HA 0.154 nan 4.420 nan 0.000 0.245 574 P C 0.447 177.505 177.300 -0.404 0.000 1.206 574 P CA 0.400 63.202 63.100 -0.496 0.000 0.781 574 P CB -0.032 31.261 31.700 -0.677 0.000 0.994 575 F N -0.163 119.800 119.950 0.021 0.000 2.641 575 F HA 0.367 4.893 4.527 -0.001 0.000 0.302 575 F C 2.282 178.088 175.800 0.009 0.000 1.098 575 F CA -0.352 57.668 58.000 0.035 0.000 1.318 575 F CB -1.169 37.872 39.000 0.068 0.000 1.035 575 F HN -0.082 nan 8.300 nan 0.000 0.551 576 G N 0.434 109.282 108.800 0.081 0.000 2.732 576 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.222 576 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.222 576 G C 0.993 175.810 174.900 -0.139 0.000 1.203 576 G CA 1.318 46.379 45.100 -0.065 0.000 0.780 576 G HN 0.451 nan 8.290 nan 0.000 0.621 577 Y N 0.588 120.926 120.300 0.064 0.000 2.658 577 Y HA 0.471 5.020 4.550 -0.001 0.000 0.276 577 Y C 0.762 176.696 175.900 0.057 0.000 1.167 577 Y CA -0.635 57.498 58.100 0.054 0.000 1.230 577 Y CB 0.188 38.676 38.460 0.046 0.000 1.144 577 Y HN 0.000 nan 8.280 nan 0.000 0.529 578 L N 0.747 122.077 121.223 0.178 0.000 2.357 578 L HA 0.295 4.635 4.340 -0.001 0.000 0.273 578 L C 0.081 176.995 176.870 0.074 0.000 1.080 578 L CA -1.058 53.861 54.840 0.131 0.000 0.803 578 L CB 0.762 42.910 42.059 0.149 0.000 1.174 578 L HN 0.231 nan 8.230 nan 0.000 0.443 579 D N 0.551 120.980 120.400 0.048 0.000 2.377 579 D HA 0.126 4.765 4.640 -0.001 0.000 0.245 579 D C 0.911 177.204 176.300 -0.013 0.000 1.196 579 D CA -0.729 53.280 54.000 0.014 0.000 0.962 579 D CB 0.957 41.763 40.800 0.010 0.000 1.127 579 D HN 0.143 nan 8.370 nan 0.000 0.471 580 V N 0.255 120.148 119.914 -0.035 0.000 2.332 580 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 580 V C 2.144 178.202 176.094 -0.061 0.000 1.055 580 V CA 1.749 64.012 62.300 -0.062 0.000 1.038 580 V CB -0.792 30.987 31.823 -0.074 0.000 0.651 580 V HN 0.597 nan 8.190 nan 0.000 0.450 581 L N -0.486 120.712 121.223 -0.043 0.000 2.027 581 L HA -0.122 4.218 4.340 -0.001 0.000 0.206 581 L C 2.481 179.331 176.870 -0.034 0.000 1.074 581 L CA 2.400 57.218 54.840 -0.037 0.000 0.745 581 L CB -0.672 41.371 42.059 -0.027 0.000 0.898 581 L HN 0.312 nan 8.230 nan 0.000 0.433 582 T N -0.605 113.937 114.554 -0.021 0.000 2.708 582 T HA -0.243 4.106 4.350 -0.001 0.000 0.266 582 T C 1.691 176.372 174.700 -0.032 0.000 1.037 582 T CA 1.661 63.757 62.100 -0.008 0.000 1.146 582 T CB -0.253 68.627 68.868 0.020 0.000 0.865 582 T HN 0.547 nan 8.240 nan 0.000 0.435 583 E N 1.243 121.400 120.200 -0.071 0.000 2.085 583 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 583 E C 2.215 178.635 176.600 -0.300 0.000 0.994 583 E CA 1.385 57.640 56.400 -0.243 0.000 0.801 583 E CB -0.114 29.450 29.700 -0.226 0.000 0.743 583 E HN 0.451 nan 8.360 nan 0.000 0.453 584 K N 0.566 120.881 120.400 -0.141 0.000 1.991 584 K HA -0.228 4.091 4.320 -0.001 0.000 0.212 584 K C 2.087 178.678 176.600 -0.016 0.000 1.049 584 K CA 1.972 58.224 56.287 -0.058 0.000 0.932 584 K CB -0.085 32.391 32.500 -0.041 0.000 0.717 584 K HN 0.099 nan 8.250 nan 0.000 0.441 585 E N 0.273 120.458 120.200 -0.026 0.000 2.160 585 E HA -0.164 4.186 4.350 -0.001 0.000 0.195 585 E C 1.933 178.527 176.600 -0.010 0.000 0.991 585 E CA 1.337 57.730 56.400 -0.013 0.000 0.810 585 E CB -0.007 29.685 29.700 -0.013 0.000 0.742 585 E HN 0.404 nan 8.360 nan 0.000 0.466 586 I N -0.227 120.336 120.570 -0.013 0.000 2.333 586 I HA -0.177 3.992 4.170 -0.001 0.000 0.246 586 I C 2.063 178.208 176.117 0.047 0.000 1.106 586 I CA 0.442 61.767 61.300 0.042 0.000 1.411 586 I CB -0.141 37.953 38.000 0.158 0.000 1.082 586 I HN 0.115 nan 8.210 nan 0.000 0.420 587 F N 2.170 121.978 119.950 -0.236 0.000 2.134 587 F HA -0.217 4.309 4.527 -0.001 0.000 0.299 587 F C 2.360 178.090 175.800 -0.117 0.000 1.097 587 F CA 1.794 59.652 58.000 -0.236 0.000 1.264 587 F CB -0.164 38.533 39.000 -0.506 0.000 1.001 587 F HN 0.037 nan 8.300 nan 0.000 0.479 588 E N -0.480 119.677 120.200 -0.071 0.000 2.028 588 E HA -0.134 4.215 4.350 -0.001 0.000 0.190 588 E C 2.324 178.835 176.600 -0.148 0.000 0.984 588 E CA 1.466 57.783 56.400 -0.138 0.000 0.800 588 E CB -0.256 29.437 29.700 -0.012 0.000 0.758 588 E HN 0.327 nan 8.360 nan 0.000 0.448 589 S N 0.206 115.855 115.700 -0.085 0.000 2.377 589 S HA -0.109 4.361 4.470 -0.001 0.000 0.223 589 S C 2.007 176.557 174.600 -0.084 0.000 1.030 589 S CA 0.541 58.698 58.200 -0.071 0.000 0.970 589 S CB -0.177 62.998 63.200 -0.041 0.000 0.830 589 S HN 0.356 nan 8.310 nan 0.000 0.473 590 C N 1.199 120.453 119.300 -0.076 0.000 3.047 590 C HA 0.138 4.597 4.460 -0.001 0.000 0.286 590 C C 2.611 177.518 174.990 -0.137 0.000 1.337 590 C CA 0.382 59.354 59.018 -0.078 0.000 1.696 590 C CB -1.066 26.664 27.740 -0.017 0.000 2.160 590 C HN 0.363 nan 8.230 nan 0.000 0.545 591 V N 0.655 120.472 119.914 -0.160 0.000 2.407 591 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 591 V C 2.436 178.337 176.094 -0.323 0.000 1.055 591 V CA 2.346 64.515 62.300 -0.219 0.000 1.049 591 V CB -0.887 30.824 31.823 -0.187 0.000 0.662 591 V HN 0.805 nan 8.190 nan 0.000 0.455 592 C N -1.071 117.968 119.300 -0.436 0.000 2.541 592 C HA 0.074 4.533 4.460 -0.001 0.000 0.284 592 C C 2.677 177.547 174.990 -0.199 0.000 1.341 592 C CA 0.321 59.124 59.018 -0.359 0.000 1.732 592 C CB -0.308 27.162 27.740 -0.450 0.000 2.126 592 C HN 0.486 nan 8.230 nan 0.000 0.505 593 K N 0.641 120.941 120.400 -0.167 0.000 2.019 593 K HA 0.072 4.392 4.320 -0.001 0.000 0.209 593 K C 1.789 178.334 176.600 -0.093 0.000 1.032 593 K CA 0.584 56.806 56.287 -0.107 0.000 0.947 593 K CB -0.724 31.725 32.500 -0.085 0.000 0.757 593 K HN 0.127 nan 8.250 nan 0.000 0.444 594 L N 0.869 122.037 121.223 -0.092 0.000 2.081 594 L HA -0.111 4.228 4.340 -0.001 0.000 0.212 594 L C 1.486 178.293 176.870 -0.105 0.000 1.080 594 L CA 1.873 56.662 54.840 -0.085 0.000 0.754 594 L CB -0.181 41.830 42.059 -0.080 0.000 0.893 594 L HN 0.282 nan 8.230 nan 0.000 0.433 595 M N -1.677 117.842 119.600 -0.134 0.000 2.549 595 M HA 0.195 4.674 4.480 -0.001 0.000 0.273 595 M C 1.739 177.978 176.300 -0.101 0.000 1.213 595 M CA 0.352 55.558 55.300 -0.156 0.000 0.976 595 M CB 0.125 32.592 32.600 -0.223 0.000 1.457 595 M HN 0.282 nan 8.290 nan 0.000 0.485 596 A N 1.276 124.047 122.820 -0.082 0.000 1.986 596 A HA -0.142 4.177 4.320 -0.001 0.000 0.220 596 A C 1.625 179.195 177.584 -0.024 0.000 1.171 596 A CA 1.592 53.595 52.037 -0.057 0.000 0.640 596 A CB -0.358 18.611 19.000 -0.051 0.000 0.811 596 A HN 0.534 nan 8.150 nan 0.000 0.451 597 N N -0.313 118.378 118.700 -0.015 0.000 2.235 597 N HA 0.081 4.820 4.740 -0.001 0.000 0.209 597 N C -0.436 175.098 175.510 0.041 0.000 1.122 597 N CA 0.235 53.292 53.050 0.012 0.000 0.845 597 N CB 0.482 38.974 38.487 0.008 0.000 1.004 597 N HN 0.303 nan 8.380 nan 0.000 0.499 598 K N 0.971 121.397 120.400 0.044 0.000 2.118 598 K HA 0.341 4.660 4.320 -0.001 0.000 0.254 598 K C 0.013 176.694 176.600 0.135 0.000 0.961 598 K CA -0.329 56.032 56.287 0.123 0.000 0.876 598 K CB 1.190 33.773 32.500 0.138 0.000 1.077 598 K HN -0.161 nan 8.250 nan 0.000 0.440 599 T N 3.876 118.536 114.554 0.177 0.000 2.729 599 T HA 0.277 4.626 4.350 -0.001 0.000 0.296 599 T C 0.277 175.094 174.700 0.195 0.000 0.928 599 T CA -0.603 61.588 62.100 0.152 0.000 1.045 599 T CB 0.160 69.106 68.868 0.129 0.000 0.902 599 T HN 0.425 nan 8.240 nan 0.000 0.500 600 R N 2.672 123.268 120.500 0.160 0.000 2.725 600 R HA 0.659 4.998 4.340 -0.001 0.000 0.277 600 R C -1.658 174.721 176.300 0.132 0.000 0.987 600 R CA -0.990 55.216 56.100 0.177 0.000 0.901 600 R CB 1.428 31.824 30.300 0.160 0.000 1.207 600 R HN 0.475 nan 8.270 nan 0.000 0.463 601 I N 2.797 123.447 120.570 0.133 0.000 2.406 601 I HA 0.323 4.492 4.170 -0.001 0.000 0.290 601 I C -0.817 175.373 176.117 0.121 0.000 0.999 601 I CA -1.212 60.153 61.300 0.109 0.000 1.124 601 I CB 1.957 40.009 38.000 0.087 0.000 1.289 601 I HN 0.460 nan 8.210 nan 0.000 0.441 602 L N 8.180 129.477 121.223 0.123 0.000 2.305 602 L HA 0.551 4.890 4.340 -0.001 0.000 0.284 602 L C -0.743 176.206 176.870 0.133 0.000 1.013 602 L CA -0.397 54.521 54.840 0.130 0.000 0.819 602 L CB 1.607 43.776 42.059 0.183 0.000 1.227 602 L HN 0.312 nan 8.230 nan 0.000 0.417 603 V N 4.799 124.779 119.914 0.111 0.000 2.432 603 V HA 0.579 4.698 4.120 -0.001 0.000 0.271 603 V C 0.411 176.583 176.094 0.129 0.000 1.046 603 V CA 0.038 62.407 62.300 0.115 0.000 0.945 603 V CB 0.911 32.797 31.823 0.104 0.000 0.992 603 V HN 0.927 nan 8.190 nan 0.000 0.471 604 T N 2.399 117.050 114.554 0.162 0.000 2.853 604 T HA 0.410 4.760 4.350 -0.001 0.000 0.311 604 T C 0.294 175.091 174.700 0.161 0.000 1.307 604 T CA 0.154 62.376 62.100 0.203 0.000 1.019 604 T CB 1.934 71.001 68.868 0.332 0.000 1.264 604 T HN 0.728 nan 8.240 nan 0.000 0.497 605 S N 1.206 116.987 115.700 0.136 0.000 2.730 605 S HA 0.383 4.852 4.470 -0.001 0.000 0.244 605 S C 0.031 174.717 174.600 0.144 0.000 1.022 605 S CA -0.507 57.783 58.200 0.149 0.000 1.014 605 S CB 0.055 63.331 63.200 0.126 0.000 0.963 605 S HN 0.445 nan 8.310 nan 0.000 0.540 606 K N 1.918 122.308 120.400 -0.017 0.000 2.248 606 K HA 0.455 4.774 4.320 -0.001 0.000 0.281 606 K C 1.127 177.603 176.600 -0.206 0.000 1.054 606 K CA -0.698 55.444 56.287 -0.243 0.000 0.903 606 K CB 0.454 32.410 32.500 -0.907 0.000 1.077 606 K HN -0.013 nan 8.250 nan 0.000 0.474 607 M N 1.522 121.076 119.600 -0.076 0.000 2.159 607 M HA -0.137 4.342 4.480 -0.001 0.000 0.263 607 M C 1.484 177.586 176.300 -0.331 0.000 1.063 607 M CA 1.497 56.705 55.300 -0.154 0.000 1.110 607 M CB -0.566 31.968 32.600 -0.110 0.000 1.374 607 M HN 0.812 nan 8.290 nan 0.000 0.411 608 E N -0.146 119.852 120.200 -0.337 0.000 2.130 608 E HA -0.235 4.114 4.350 -0.001 0.000 0.196 608 E C 1.765 178.198 176.600 -0.278 0.000 0.998 608 E CA 1.461 57.667 56.400 -0.324 0.000 0.806 608 E CB -0.066 29.460 29.700 -0.291 0.000 0.738 608 E HN 0.662 nan 8.360 nan 0.000 0.459 609 H N -0.814 117.978 119.070 -0.464 0.000 2.389 609 H HA -0.109 4.446 4.556 -0.001 0.000 0.299 609 H C 2.127 177.382 175.328 -0.122 0.000 1.081 609 H CA 0.654 56.374 56.048 -0.548 0.000 1.345 609 H CB 0.207 29.610 29.762 -0.599 0.000 1.393 609 H HN 0.124 nan 8.280 nan 0.000 0.520 610 L N 1.164 122.375 121.223 -0.019 0.000 2.017 610 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 610 L C 2.375 179.175 176.870 -0.117 0.000 1.073 610 L CA 1.582 56.430 54.840 0.013 0.000 0.745 610 L CB -0.420 41.675 42.059 0.061 0.000 0.894 610 L HN 0.103 nan 8.230 nan 0.000 0.432 611 K N -0.758 119.338 120.400 -0.507 0.000 2.152 611 K HA -0.229 4.090 4.320 -0.001 0.000 0.206 611 K C 1.899 178.433 176.600 -0.111 0.000 1.048 611 K CA 1.446 57.382 56.287 -0.585 0.000 0.933 611 K CB 0.090 32.179 32.500 -0.686 0.000 0.721 611 K HN 0.059 nan 8.250 nan 0.000 0.447 612 K N -0.406 120.010 120.400 0.027 0.000 2.356 612 K HA 0.180 4.499 4.320 -0.001 0.000 0.195 612 K C 0.077 176.777 176.600 0.166 0.000 1.037 612 K CA 0.195 56.573 56.287 0.151 0.000 1.014 612 K CB 0.615 33.322 32.500 0.345 0.000 0.815 612 K HN 0.149 nan 8.250 nan 0.000 0.507 613 A N 1.048 123.979 122.820 0.185 0.000 2.386 613 A HA 0.030 4.350 4.320 -0.001 0.000 0.246 613 A C 0.376 178.032 177.584 0.120 0.000 1.089 613 A CA -0.071 52.066 52.037 0.166 0.000 0.790 613 A CB 0.186 19.296 19.000 0.184 0.000 1.042 613 A HN 0.158 nan 8.150 nan 0.000 0.497 614 D N 0.100 120.559 120.400 0.097 0.000 2.123 614 D HA 0.023 4.662 4.640 -0.001 0.000 0.200 614 D C 0.198 176.538 176.300 0.067 0.000 0.976 614 D CA 1.355 55.401 54.000 0.076 0.000 0.831 614 D CB 0.166 41.006 40.800 0.067 0.000 0.974 614 D HN 0.403 nan 8.370 nan 0.000 0.469 615 K N 0.424 120.866 120.400 0.070 0.000 2.477 615 K HA 0.484 4.803 4.320 -0.001 0.000 0.255 615 K C -0.119 176.538 176.600 0.095 0.000 0.952 615 K CA -0.672 55.629 56.287 0.024 0.000 0.826 615 K CB 3.154 35.618 32.500 -0.060 0.000 1.331 615 K HN 0.027 nan 8.250 nan 0.000 0.437 616 I N -1.161 119.487 120.570 0.130 0.000 2.797 616 I HA 0.554 4.723 4.170 -0.001 0.000 0.307 616 I C -0.972 175.288 176.117 0.238 0.000 1.033 616 I CA -1.066 60.362 61.300 0.215 0.000 1.071 616 I CB 1.996 40.186 38.000 0.317 0.000 1.255 616 I HN 0.360 nan 8.210 nan 0.000 0.445 617 L N 5.695 127.047 121.223 0.214 0.000 2.406 617 L HA 0.515 4.855 4.340 -0.001 0.000 0.272 617 L C -1.332 175.664 176.870 0.210 0.000 0.980 617 L CA -0.719 54.240 54.840 0.197 0.000 0.831 617 L CB 2.010 44.081 42.059 0.019 0.000 1.253 617 L HN 0.560 nan 8.230 nan 0.000 0.406 618 I N 5.625 126.349 120.570 0.256 0.000 2.339 618 I HA 0.333 4.503 4.170 -0.001 0.000 0.290 618 I C -0.193 176.049 176.117 0.209 0.000 0.994 618 I CA -0.598 60.845 61.300 0.238 0.000 1.191 618 I CB 1.478 39.627 38.000 0.248 0.000 1.343 618 I HN 0.395 nan 8.210 nan 0.000 0.458 619 L N 6.656 127.998 121.223 0.199 0.000 2.331 619 L HA 0.533 4.872 4.340 -0.001 0.000 0.275 619 L C -0.596 176.433 176.870 0.265 0.000 1.022 619 L CA -0.355 54.614 54.840 0.214 0.000 0.812 619 L CB 1.159 43.319 42.059 0.169 0.000 1.257 619 L HN 0.556 nan 8.230 nan 0.000 0.435 620 H N 1.934 121.095 119.070 0.151 0.000 3.128 620 H HA 0.280 4.835 4.556 -0.001 0.000 0.336 620 H C -0.884 174.527 175.328 0.139 0.000 1.026 620 H CA -0.763 55.329 56.048 0.074 0.000 1.376 620 H CB 0.798 30.466 29.762 -0.156 0.000 1.882 620 H HN 0.703 nan 8.280 nan 0.000 0.479 621 E N 3.765 123.810 120.200 -0.259 0.000 2.228 621 E HA -0.266 4.083 4.350 -0.001 0.000 0.213 621 E C 0.986 177.581 176.600 -0.009 0.000 1.282 621 E CA 1.011 57.298 56.400 -0.187 0.000 0.707 621 E CB -1.438 28.057 29.700 -0.342 0.000 1.150 621 E HN 1.200 nan 8.360 nan 0.000 0.362 622 G N -0.623 108.212 108.800 0.059 0.000 2.304 622 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.252 622 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.252 622 G C 0.334 175.283 174.900 0.081 0.000 1.014 622 G CA 0.532 45.679 45.100 0.079 0.000 0.619 622 G HN 1.042 nan 8.290 nan 0.000 0.525 623 S N -0.603 115.162 115.700 0.108 0.000 2.621 623 S HA 0.753 5.222 4.470 -0.001 0.000 0.302 623 S C -0.030 174.637 174.600 0.112 0.000 1.093 623 S CA 0.467 58.706 58.200 0.065 0.000 1.017 623 S CB 2.102 65.286 63.200 -0.027 0.000 1.077 623 S HN 1.483 nan 8.310 nan 0.000 0.517 624 S N 0.628 116.330 115.700 0.004 0.000 2.499 624 S HA 0.356 4.825 4.470 -0.001 0.000 0.275 624 S C -0.553 173.982 174.600 -0.107 0.000 1.257 624 S CA -0.436 57.778 58.200 0.023 0.000 1.050 624 S CB -0.198 62.998 63.200 -0.007 0.000 0.937 624 S HN 0.689 nan 8.310 nan 0.000 0.490 625 Y N 3.887 124.137 120.300 -0.083 0.000 2.462 625 Y HA 0.440 4.990 4.550 -0.001 0.000 0.253 625 Y C -0.030 175.818 175.900 -0.086 0.000 1.095 625 Y CA -0.284 57.685 58.100 -0.218 0.000 1.283 625 Y CB 0.614 38.775 38.460 -0.499 0.000 1.138 625 Y HN 0.744 nan 8.280 nan 0.000 0.522 626 F N -0.139 119.807 119.950 -0.007 0.000 2.615 626 F HA 0.449 4.975 4.527 -0.001 0.000 0.312 626 F C -2.079 173.803 175.800 0.137 0.000 1.119 626 F CA -1.662 56.351 58.000 0.022 0.000 0.979 626 F CB 1.242 40.239 39.000 -0.006 0.000 1.266 626 F HN -0.226 nan 8.300 nan 0.000 0.444 627 Y N 4.942 124.651 120.300 -0.984 0.000 2.386 627 Y HA 0.771 5.320 4.550 -0.001 0.000 0.334 627 Y C -0.423 174.848 175.900 -1.049 0.000 1.002 627 Y CA -0.154 57.521 58.100 -0.708 0.000 1.068 627 Y CB 1.767 40.047 38.460 -0.299 0.000 1.203 627 Y HN 1.040 nan 8.280 nan 0.000 0.443 628 G N 2.295 110.385 108.800 -1.183 0.000 2.373 628 G HA2 0.310 4.269 3.960 -0.001 0.000 0.250 628 G HA3 0.310 4.269 3.960 -0.001 0.000 0.250 628 G C -1.018 173.862 174.900 -0.032 0.000 1.304 628 G CA -0.303 44.392 45.100 -0.675 0.000 0.948 628 G HN 0.987 nan 8.290 nan 0.000 0.474 629 T N -1.641 113.032 114.554 0.199 0.000 2.934 629 T HA 0.550 4.899 4.350 -0.001 0.000 0.283 629 T C 1.103 175.978 174.700 0.291 0.000 1.005 629 T CA 0.341 62.579 62.100 0.230 0.000 1.041 629 T CB 1.778 70.730 68.868 0.139 0.000 1.042 629 T HN 1.044 nan 8.240 nan 0.000 0.505 630 F N 1.730 121.740 119.950 0.100 0.000 2.126 630 F HA -0.097 4.430 4.527 -0.001 0.000 0.299 630 F C 2.589 178.373 175.800 -0.026 0.000 1.096 630 F CA 1.993 60.000 58.000 0.011 0.000 1.255 630 F CB -0.681 38.330 39.000 0.019 0.000 0.997 630 F HN 0.618 nan 8.300 nan 0.000 0.479 631 S N -0.352 115.405 115.700 0.094 0.000 2.382 631 S HA -0.236 4.234 4.470 -0.001 0.000 0.228 631 S C 1.960 176.504 174.600 -0.092 0.000 1.027 631 S CA 1.384 59.572 58.200 -0.020 0.000 0.991 631 S CB -0.408 62.837 63.200 0.075 0.000 0.823 631 S HN 0.544 nan 8.310 nan 0.000 0.469 632 E N 0.452 120.652 120.200 -0.001 0.000 2.077 632 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 632 E C 2.061 178.604 176.600 -0.094 0.000 0.989 632 E CA 0.926 57.359 56.400 0.055 0.000 0.800 632 E CB -0.134 29.711 29.700 0.242 0.000 0.746 632 E HN 0.345 nan 8.360 nan 0.000 0.452 633 L N 1.117 122.069 121.223 -0.451 0.000 2.083 633 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 633 L C 2.300 178.872 176.870 -0.498 0.000 1.083 633 L CA 1.882 56.147 54.840 -0.957 0.000 0.752 633 L CB -0.439 40.830 42.059 -1.317 0.000 0.899 633 L HN 0.109 nan 8.230 nan 0.000 0.433 634 Q N -0.638 118.863 119.800 -0.497 0.000 2.226 634 Q HA -0.222 4.117 4.340 -0.001 0.000 0.204 634 Q C 2.120 178.003 176.000 -0.195 0.000 0.975 634 Q CA 1.805 57.381 55.803 -0.379 0.000 0.866 634 Q CB -0.209 28.269 28.738 -0.434 0.000 0.915 634 Q HN 0.693 nan 8.270 nan 0.000 0.440 635 N N -0.701 117.910 118.700 -0.149 0.000 2.336 635 N HA -0.069 4.671 4.740 -0.001 0.000 0.177 635 N C 1.549 177.039 175.510 -0.034 0.000 1.018 635 N CA 0.409 53.418 53.050 -0.068 0.000 0.878 635 N CB 0.133 38.598 38.487 -0.038 0.000 0.997 635 N HN 0.314 nan 8.380 nan 0.000 0.433 636 L N 0.285 121.490 121.223 -0.030 0.000 2.307 636 L HA 0.121 4.460 4.340 -0.001 0.000 0.211 636 L C -0.038 176.851 176.870 0.031 0.000 1.099 636 L CA 0.900 55.757 54.840 0.028 0.000 0.816 636 L CB 0.170 42.290 42.059 0.101 0.000 0.952 636 L HN 0.144 nan 8.230 nan 0.000 0.455 637 Q N 0.060 119.857 119.800 -0.005 0.000 3.075 637 Q HA 0.227 4.566 4.340 -0.001 0.000 0.318 637 Q C -1.878 174.153 176.000 0.051 0.000 0.907 637 Q CA -1.467 54.376 55.803 0.067 0.000 0.882 637 Q CB 1.157 29.966 28.738 0.119 0.000 1.386 637 Q HN 0.237 nan 8.270 nan 0.000 0.408 638 P HA -0.174 nan 4.420 nan 0.000 0.218 638 P C 0.878 178.166 177.300 -0.020 0.000 1.149 638 P CA 1.056 64.138 63.100 -0.029 0.000 0.817 638 P CB 0.561 32.244 31.700 -0.028 0.000 0.785 639 D N -1.045 119.363 120.400 0.014 0.000 2.162 639 D HA -0.114 4.525 4.640 -0.001 0.000 0.203 639 D C 1.809 178.111 176.300 0.002 0.000 0.967 639 D CA 0.501 54.499 54.000 -0.004 0.000 0.840 639 D CB -0.452 40.344 40.800 -0.006 0.000 0.972 639 D HN 0.039 nan 8.370 nan 0.000 0.482 640 F N 1.321 121.219 119.950 -0.087 0.000 2.134 640 F HA -0.193 4.333 4.527 -0.001 0.000 0.299 640 F C 2.468 178.199 175.800 -0.114 0.000 1.097 640 F CA 1.510 59.459 58.000 -0.085 0.000 1.264 640 F CB -0.099 38.912 39.000 0.018 0.000 1.001 640 F HN -0.130 nan 8.300 nan 0.000 0.479 641 S N -0.642 114.951 115.700 -0.177 0.000 2.368 641 S HA -0.216 4.254 4.470 -0.001 0.000 0.224 641 S C 2.158 176.593 174.600 -0.275 0.000 1.029 641 S CA 1.221 59.231 58.200 -0.315 0.000 0.988 641 S CB -0.614 62.436 63.200 -0.251 0.000 0.838 641 S HN 0.530 nan 8.310 nan 0.000 0.462 642 S N 1.021 116.614 115.700 -0.178 0.000 2.400 642 S HA -0.125 4.344 4.470 -0.001 0.000 0.232 642 S C 1.771 176.286 174.600 -0.142 0.000 1.025 642 S CA 1.286 59.409 58.200 -0.127 0.000 0.993 642 S CB -0.166 62.985 63.200 -0.082 0.000 0.808 642 S HN 0.275 nan 8.310 nan 0.000 0.478 643 K N 0.651 120.927 120.400 -0.205 0.000 2.155 643 K HA 0.208 4.527 4.320 -0.001 0.000 0.203 643 K C 1.176 177.639 176.600 -0.229 0.000 1.052 643 K CA 0.851 57.022 56.287 -0.194 0.000 0.948 643 K CB -0.130 32.232 32.500 -0.229 0.000 0.728 643 K HN 0.392 nan 8.250 nan 0.000 0.448 644 L N 0.083 121.061 121.223 -0.409 0.000 2.783 644 L HA 0.312 4.651 4.340 -0.001 0.000 0.236 644 L C -0.141 176.506 176.870 -0.372 0.000 1.225 644 L CA -0.269 54.202 54.840 -0.614 0.000 1.026 644 L CB -0.090 41.425 42.059 -0.907 0.000 1.314 644 L HN 0.123 nan 8.230 nan 0.000 0.489 650 F N 3.075 122.954 119.950 -0.118 0.000 2.120 650 F HA -0.170 4.356 4.527 -0.001 0.000 0.300 650 F C 1.659 177.450 175.800 -0.016 0.000 1.095 650 F CA 1.995 60.031 58.000 0.060 0.000 1.249 650 F CB 0.100 39.141 39.000 0.069 0.000 0.995 650 F HN 0.159 nan 8.300 nan 0.000 0.480 651 D N -0.138 120.300 120.400 0.062 0.000 2.350 651 D HA -0.123 4.516 4.640 -0.001 0.000 0.216 651 D C 1.919 178.091 176.300 -0.213 0.000 0.968 651 D CA 0.806 54.756 54.000 -0.085 0.000 0.894 651 D CB -0.240 40.522 40.800 -0.063 0.000 0.909 651 D HN 0.539 nan 8.370 nan 0.000 0.520 652 Q N -0.901 118.718 119.800 -0.302 0.000 2.451 652 Q HA 0.053 4.392 4.340 -0.001 0.000 0.206 652 Q C 0.183 175.961 176.000 -0.370 0.000 0.947 652 Q CA 0.028 55.631 55.803 -0.334 0.000 0.937 652 Q CB 0.325 28.843 28.738 -0.366 0.000 1.025 652 Q HN 0.297 nan 8.270 nan 0.000 0.511 653 F N 1.137 120.940 119.950 -0.245 0.000 2.406 653 F HA 0.019 4.546 4.527 -0.001 0.000 0.327 653 F C 1.392 177.047 175.800 -0.241 0.000 1.153 653 F CA -0.845 57.002 58.000 -0.254 0.000 1.218 653 F CB 0.588 39.375 39.000 -0.354 0.000 1.215 653 F HN -0.081 nan 8.300 nan 0.000 0.570 654 S N 1.295 117.026 115.700 0.052 0.000 2.596 654 S HA 0.278 4.747 4.470 -0.001 0.000 0.260 654 S C 1.015 175.565 174.600 -0.083 0.000 1.336 654 S CA -0.432 57.748 58.200 -0.034 0.000 0.993 654 S CB 1.089 64.274 63.200 -0.025 0.000 0.923 654 S HN 0.803 nan 8.310 nan 0.000 0.567 655 A N 0.732 123.499 122.820 -0.089 0.000 1.908 655 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 655 A C 2.229 179.765 177.584 -0.081 0.000 1.181 655 A CA 1.603 53.587 52.037 -0.089 0.000 0.627 655 A CB -1.040 17.903 19.000 -0.096 0.000 0.818 655 A HN 0.931 nan 8.150 nan 0.000 0.445 656 E N -0.981 119.173 120.200 -0.077 0.000 2.077 656 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 656 E C 2.331 178.879 176.600 -0.087 0.000 0.989 656 E CA 1.419 57.780 56.400 -0.064 0.000 0.800 656 E CB -0.130 29.539 29.700 -0.052 0.000 0.746 656 E HN 0.472 nan 8.360 nan 0.000 0.452 657 R N 1.230 121.655 120.500 -0.125 0.000 2.090 657 R HA -0.031 4.308 4.340 -0.001 0.000 0.228 657 R C 2.152 178.297 176.300 -0.258 0.000 1.110 657 R CA 1.229 57.200 56.100 -0.215 0.000 0.973 657 R CB -0.122 30.007 30.300 -0.285 0.000 0.869 657 R HN 0.010 nan 8.270 nan 0.000 0.440 658 R N -0.047 120.296 120.500 -0.262 0.000 2.081 658 R HA -0.016 4.323 4.340 -0.001 0.000 0.235 658 R C 1.836 178.131 176.300 -0.009 0.000 1.131 658 R CA 1.544 57.443 56.100 -0.336 0.000 0.960 658 R CB -0.372 29.665 30.300 -0.439 0.000 0.856 658 R HN 0.316 nan 8.270 nan 0.000 0.436 659 N N 0.112 118.808 118.700 -0.008 0.000 2.244 659 N HA -0.072 4.667 4.740 -0.001 0.000 0.183 659 N C 1.657 177.188 175.510 0.034 0.000 1.016 659 N CA 1.079 54.157 53.050 0.047 0.000 0.866 659 N CB -0.012 38.493 38.487 0.031 0.000 0.980 659 N HN 0.087 nan 8.380 nan 0.000 0.430 660 S N 1.186 116.876 115.700 -0.016 0.000 2.368 660 S HA 0.078 4.547 4.470 -0.001 0.000 0.224 660 S C 2.105 176.695 174.600 -0.016 0.000 1.029 660 S CA 0.447 58.631 58.200 -0.026 0.000 0.988 660 S CB 0.021 63.178 63.200 -0.070 0.000 0.838 660 S HN 0.247 nan 8.310 nan 0.000 0.462 661 I N 1.217 121.777 120.570 -0.017 0.000 2.179 661 I HA -0.173 3.996 4.170 -0.001 0.000 0.242 661 I C 2.277 178.448 176.117 0.090 0.000 1.088 661 I CA 1.017 62.340 61.300 0.039 0.000 1.357 661 I CB -0.370 37.707 38.000 0.129 0.000 1.051 661 I HN 0.253 nan 8.210 nan 0.000 0.409 662 L N 0.406 121.723 121.223 0.157 0.000 1.989 662 L HA -0.263 4.077 4.340 -0.001 0.000 0.211 662 L C 2.701 179.617 176.870 0.077 0.000 1.071 662 L CA 2.000 56.917 54.840 0.130 0.000 0.749 662 L CB -0.562 41.604 42.059 0.178 0.000 0.890 662 L HN 0.309 nan 8.230 nan 0.000 0.431 663 T N -0.761 113.827 114.554 0.058 0.000 2.684 663 T HA -0.224 4.126 4.350 -0.001 0.000 0.267 663 T C 1.625 176.314 174.700 -0.019 0.000 1.036 663 T CA 1.644 63.758 62.100 0.024 0.000 1.148 663 T CB -0.223 68.677 68.868 0.053 0.000 0.863 663 T HN 0.432 nan 8.240 nan 0.000 0.436 664 E N 0.628 120.824 120.200 -0.007 0.000 2.077 664 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 664 E C 2.460 179.036 176.600 -0.041 0.000 0.989 664 E CA 1.518 57.904 56.400 -0.023 0.000 0.800 664 E CB -0.299 29.385 29.700 -0.026 0.000 0.746 664 E HN 0.438 nan 8.360 nan 0.000 0.452 665 T N 1.443 115.983 114.554 -0.023 0.000 2.821 665 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 665 T C 1.719 176.420 174.700 0.000 0.000 1.046 665 T CA 0.573 62.665 62.100 -0.012 0.000 1.139 665 T CB -0.071 68.798 68.868 0.003 0.000 0.871 665 T HN -0.023 nan 8.240 nan 0.000 0.454 666 L N 1.281 122.503 121.223 -0.001 0.000 2.093 666 L HA 0.107 4.446 4.340 -0.001 0.000 0.208 666 L C 2.459 179.138 176.870 -0.318 0.000 1.085 666 L CA 1.430 56.184 54.840 -0.143 0.000 0.755 666 L CB -0.942 40.822 42.059 -0.492 0.000 0.904 666 L HN 0.177 nan 8.230 nan 0.000 0.435 667 R N -0.703 119.645 120.500 -0.253 0.000 2.200 667 R HA -0.139 4.200 4.340 -0.001 0.000 0.234 667 R C 2.049 178.337 176.300 -0.021 0.000 1.127 667 R CA 0.732 56.804 56.100 -0.046 0.000 0.989 667 R CB -0.218 30.090 30.300 0.014 0.000 0.869 667 R HN 0.385 nan 8.270 nan 0.000 0.459 668 R N -0.319 120.106 120.500 -0.125 0.000 2.285 668 R HA -0.055 4.284 4.340 -0.001 0.000 0.213 668 R C 0.074 176.248 176.300 -0.211 0.000 1.068 668 R CA 0.490 56.480 56.100 -0.184 0.000 1.004 668 R CB -0.031 30.105 30.300 -0.273 0.000 0.873 668 R HN 0.031 nan 8.270 nan 0.000 0.467 669 F N 1.499 121.420 119.950 -0.049 0.000 2.679 669 F HA 0.060 4.587 4.527 -0.001 0.000 0.351 669 F C 0.710 176.560 175.800 0.082 0.000 1.279 669 F CA 0.055 58.057 58.000 0.004 0.000 1.227 669 F CB -0.101 38.831 39.000 -0.112 0.000 1.623 669 F HN -0.043 nan 8.300 nan 0.000 0.666 670 S N 0.806 116.622 115.700 0.195 0.000 2.694 670 S HA 0.499 4.968 4.470 -0.001 0.000 0.273 670 S C -0.245 174.416 174.600 0.102 0.000 1.180 670 S CA -0.957 57.337 58.200 0.156 0.000 0.864 670 S CB 0.814 64.088 63.200 0.124 0.000 1.198 670 S HN 0.212 nan 8.310 nan 0.000 0.499 671 L N 0.289 121.561 121.223 0.081 0.000 2.607 671 L HA 0.413 4.753 4.340 -0.001 0.000 0.228 671 L C 0.410 177.304 176.870 0.040 0.000 1.123 671 L CA 0.132 55.006 54.840 0.057 0.000 0.890 671 L CB -0.399 41.692 42.059 0.053 0.000 1.103 671 L HN 0.596 nan 8.230 nan 0.000 0.468 672 E N 0.325 120.549 120.200 0.040 0.000 2.322 672 E HA 0.427 4.776 4.350 -0.001 0.000 0.257 672 E C 0.326 176.935 176.600 0.015 0.000 1.155 672 E CA -0.156 56.260 56.400 0.028 0.000 0.936 672 E CB 0.923 30.642 29.700 0.032 0.000 1.130 672 E HN 0.069 nan 8.360 nan 0.000 0.465 673 G N 0.749 109.555 108.800 0.011 0.000 2.335 673 G HA2 0.363 4.322 3.960 -0.001 0.000 0.316 673 G HA3 0.363 4.322 3.960 -0.001 0.000 0.316 673 G C -0.859 174.041 174.900 -0.001 0.000 1.129 673 G CA -0.522 44.579 45.100 0.003 0.000 0.899 673 G HN 0.360 nan 8.290 nan 0.000 0.448 674 D N 0.971 121.366 120.400 -0.009 0.000 2.354 674 D HA 0.578 5.218 4.640 -0.001 0.000 0.247 674 D C 0.884 177.177 176.300 -0.011 0.000 1.138 674 D CA 1.254 55.247 54.000 -0.012 0.000 0.958 674 D CB 1.411 42.195 40.800 -0.026 0.000 1.144 674 D HN 0.910 nan 8.370 nan 0.000 0.458 675 A N 0.000 122.814 122.820 -0.011 0.000 2.254 675 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 675 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 675 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 675 A HN 0.000 nan 8.150 nan 0.000 0.486