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 2vxp_1_B DATA FIRST_RESID 502 DATA SEQUENCE MGTVMDVLKG DNRFSMLVAA IQSAGLTETL NREGVYTVFA PTNEAFRALP DATA SEQUENCE PRERSRLLGD AKELANILKY HIGDEILVSG GIGALVRLKS LQGDKLEVSL DATA SEQUENCE KNNVVSVNKE PVAEPDIMAT NGVVHVITNV L 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 502 M HA 0.000 nan 4.480 nan 0.000 0.227 502 M C 0.000 176.286 176.300 -0.023 0.000 1.140 502 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 502 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 503 G N 2.312 111.094 108.800 -0.029 0.000 3.322 503 G HA2 0.162 4.122 3.960 0.000 0.000 0.686 503 G HA3 0.162 4.122 3.960 0.000 0.000 0.686 503 G C -0.512 174.374 174.900 -0.024 0.000 1.015 503 G CA 0.127 45.213 45.100 -0.023 0.000 0.826 503 G HN 1.663 nan 8.290 nan 0.000 0.538 504 T N 0.344 114.886 114.554 -0.019 0.000 0.732 504 T HA -0.138 4.213 4.350 0.000 0.000 0.754 504 T C 1.613 176.286 174.700 -0.045 0.000 0.989 504 T CA 0.570 62.658 62.100 -0.019 0.000 3.981 504 T CB -0.875 67.982 68.868 -0.019 0.000 2.250 504 T HN 1.782 nan 8.240 nan 0.000 0.392 505 V N 3.957 123.839 119.914 -0.054 0.000 2.392 505 V HA -0.256 3.864 4.120 0.000 0.000 0.249 505 V C 2.701 178.724 176.094 -0.117 0.000 1.059 505 V CA 2.201 64.438 62.300 -0.105 0.000 1.051 505 V CB -0.412 31.339 31.823 -0.120 0.000 0.658 505 V HN 0.833 nan 8.190 nan 0.000 0.455 506 M N -0.288 119.259 119.600 -0.089 0.000 2.213 506 M HA -0.146 4.334 4.480 0.000 0.000 0.263 506 M C 1.742 178.010 176.300 -0.054 0.000 1.062 506 M CA 1.536 56.789 55.300 -0.078 0.000 1.105 506 M CB -1.024 31.538 32.600 -0.063 0.000 1.385 506 M HN 0.413 nan 8.290 nan 0.000 0.417 507 D N -0.362 120.012 120.400 -0.043 0.000 2.347 507 D HA -0.025 4.615 4.640 0.000 0.000 0.215 507 D C 2.072 178.356 176.300 -0.026 0.000 0.976 507 D CA 0.567 54.552 54.000 -0.024 0.000 0.884 507 D CB -0.015 40.775 40.800 -0.017 0.000 0.915 507 D HN 0.193 nan 8.370 nan 0.000 0.526 508 V N 0.936 120.813 119.914 -0.061 0.000 2.346 508 V HA -0.153 3.967 4.120 0.000 0.000 0.244 508 V C 2.608 178.663 176.094 -0.066 0.000 1.037 508 V CA 0.932 63.187 62.300 -0.075 0.000 1.029 508 V CB -0.409 31.325 31.823 -0.149 0.000 0.663 508 V HN 0.178 nan 8.190 nan 0.000 0.454 509 L N -0.485 120.660 121.223 -0.130 0.000 2.046 509 L HA -0.176 4.164 4.340 0.000 0.000 0.208 509 L C 2.598 179.535 176.870 0.112 0.000 1.077 509 L CA 1.468 56.270 54.840 -0.065 0.000 0.747 509 L CB -0.629 41.366 42.059 -0.108 0.000 0.896 509 L HN 0.256 nan 8.230 nan 0.000 0.432 510 K N 0.508 120.933 120.400 0.042 0.000 2.097 510 K HA -0.085 4.235 4.320 0.000 0.000 0.206 510 K C 1.859 178.494 176.600 0.059 0.000 1.049 510 K CA 1.300 57.613 56.287 0.044 0.000 0.933 510 K CB -0.569 31.939 32.500 0.013 0.000 0.717 510 K HN 0.311 nan 8.250 nan 0.000 0.442 511 G N -0.575 108.263 108.800 0.064 0.000 3.042 511 G HA2 -0.075 3.885 3.960 0.000 0.000 0.212 511 G HA3 -0.075 3.885 3.960 0.000 0.000 0.212 511 G C -0.356 174.596 174.900 0.087 0.000 1.166 511 G CA -0.132 45.004 45.100 0.060 0.000 0.767 511 G HN 0.160 nan 8.290 nan 0.000 0.546 512 D N -0.085 120.411 120.400 0.161 0.000 2.408 512 D HA 0.159 4.799 4.640 0.000 0.000 0.243 512 D C 0.368 176.721 176.300 0.089 0.000 1.075 512 D CA -0.585 53.518 54.000 0.171 0.000 0.832 512 D CB 0.933 41.954 40.800 0.369 0.000 1.162 512 D HN -0.004 nan 8.370 nan 0.000 0.515 513 N N 1.991 120.682 118.700 -0.015 0.000 2.609 513 N HA -0.022 4.718 4.740 0.000 0.000 0.190 513 N C 1.226 176.635 175.510 -0.169 0.000 1.157 513 N CA 0.189 53.202 53.050 -0.061 0.000 0.918 513 N CB 0.405 38.866 38.487 -0.045 0.000 0.978 513 N HN 0.189 nan 8.380 nan 0.000 0.448 514 R N -0.548 119.710 120.500 -0.404 0.000 2.317 514 R HA 0.056 4.396 4.340 0.000 0.000 0.208 514 R C -0.050 175.795 176.300 -0.759 0.000 0.914 514 R CA 0.487 56.213 56.100 -0.623 0.000 1.060 514 R CB 0.279 30.064 30.300 -0.859 0.000 1.015 514 R HN 0.234 nan 8.270 nan 0.000 0.498 515 F N -0.749 119.233 119.950 0.053 0.000 2.683 515 F HA 0.123 4.650 4.527 -0.000 0.000 0.306 515 F C 1.991 177.800 175.800 0.014 0.000 1.102 515 F CA -0.315 57.724 58.000 0.065 0.000 1.244 515 F CB 0.113 39.140 39.000 0.045 0.000 1.029 515 F HN -0.119 nan 8.300 nan 0.000 0.545 516 S N 0.459 116.197 115.700 0.063 0.000 2.359 516 S HA -0.324 4.146 4.470 0.000 0.000 0.223 516 S C 2.126 176.689 174.600 -0.061 0.000 1.039 516 S CA 1.583 59.789 58.200 0.009 0.000 1.042 516 S CB -0.461 62.728 63.200 -0.018 0.000 0.915 516 S HN 0.351 nan 8.310 nan 0.000 0.439 517 M N 1.241 120.764 119.600 -0.128 0.000 2.080 517 M HA 0.038 4.518 4.480 0.000 0.000 0.260 517 M C 2.035 178.029 176.300 -0.510 0.000 1.068 517 M CA 1.431 56.511 55.300 -0.366 0.000 1.109 517 M CB -0.825 31.451 32.600 -0.539 0.000 1.342 517 M HN 0.454 nan 8.290 nan 0.000 0.405 518 L N -0.608 120.406 121.223 -0.349 0.000 2.042 518 L HA -0.147 4.193 4.340 0.000 0.000 0.210 518 L C 2.139 178.968 176.870 -0.069 0.000 1.076 518 L CA 1.676 56.448 54.840 -0.113 0.000 0.749 518 L CB -0.946 41.289 42.059 0.293 0.000 0.893 518 L HN 0.210 nan 8.230 nan 0.000 0.432 519 V N 0.035 119.934 119.914 -0.025 0.000 2.295 519 V HA -0.304 3.816 4.120 0.000 0.000 0.246 519 V C 2.804 178.862 176.094 -0.060 0.000 1.049 519 V CA 1.733 64.019 62.300 -0.024 0.000 1.024 519 V CB -1.185 30.641 31.823 0.005 0.000 0.648 519 V HN 0.643 nan 8.190 nan 0.000 0.447 520 A N -0.222 122.544 122.820 -0.091 0.000 1.933 520 A HA -0.124 4.196 4.320 0.000 0.000 0.218 520 A C 2.399 179.924 177.584 -0.099 0.000 1.175 520 A CA 2.012 53.994 52.037 -0.091 0.000 0.628 520 A CB -0.748 18.187 19.000 -0.108 0.000 0.814 520 A HN 0.596 nan 8.150 nan 0.000 0.444 521 A N -0.543 122.191 122.820 -0.143 0.000 1.972 521 A HA -0.055 4.265 4.320 0.000 0.000 0.219 521 A C 1.959 179.508 177.584 -0.058 0.000 1.169 521 A CA 1.695 53.662 52.037 -0.117 0.000 0.635 521 A CB -0.485 18.414 19.000 -0.169 0.000 0.810 521 A HN 0.426 nan 8.150 nan 0.000 0.446 522 I N -0.951 119.588 120.570 -0.053 0.000 2.406 522 I HA -0.150 4.021 4.170 0.000 0.000 0.249 522 I C 2.435 178.531 176.117 -0.035 0.000 1.122 522 I CA 1.530 62.806 61.300 -0.040 0.000 1.431 522 I CB -0.195 37.776 38.000 -0.048 0.000 1.087 522 I HN 0.374 nan 8.210 nan 0.000 0.424 523 Q N -0.439 119.339 119.800 -0.037 0.000 2.311 523 Q HA -0.031 4.309 4.340 0.000 0.000 0.203 523 Q C 2.188 178.173 176.000 -0.025 0.000 0.954 523 Q CA 1.422 57.207 55.803 -0.030 0.000 0.885 523 Q CB -0.139 28.582 28.738 -0.029 0.000 0.963 523 Q HN 0.298 nan 8.270 nan 0.000 0.471 524 S N -1.228 114.454 115.700 -0.029 0.000 2.478 524 S HA 0.241 4.711 4.470 0.000 0.000 0.222 524 S C 1.521 176.113 174.600 -0.013 0.000 1.008 524 S CA 0.552 58.739 58.200 -0.022 0.000 0.928 524 S CB -0.039 63.145 63.200 -0.028 0.000 0.781 524 S HN 0.537 nan 8.310 nan 0.000 0.518 525 A N 0.382 123.194 122.820 -0.013 0.000 2.072 525 A HA 0.447 4.767 4.320 0.000 0.000 0.216 525 A C 1.616 179.198 177.584 -0.003 0.000 1.156 525 A CA 0.908 52.943 52.037 -0.002 0.000 0.701 525 A CB -0.854 18.147 19.000 0.002 0.000 0.816 525 A HN 1.041 nan 8.150 nan 0.000 0.458 526 G N -1.108 107.685 108.800 -0.011 0.000 2.221 526 G HA2 -0.226 3.734 3.960 0.000 0.000 0.265 526 G HA3 -0.226 3.734 3.960 0.000 0.000 0.265 526 G C 0.452 175.345 174.900 -0.013 0.000 1.041 526 G CA 0.517 45.611 45.100 -0.010 0.000 0.807 526 G HN 0.497 nan 8.290 nan 0.000 0.502 527 L N -0.361 120.848 121.223 -0.023 0.000 2.640 527 L HA 0.162 4.502 4.340 0.000 0.000 0.230 527 L C 2.665 179.503 176.870 -0.053 0.000 1.123 527 L CA 0.878 55.696 54.840 -0.037 0.000 0.900 527 L CB 0.124 42.156 42.059 -0.045 0.000 1.146 527 L HN 0.395 nan 8.230 nan 0.000 0.484 528 T N 0.030 114.559 114.554 -0.041 0.000 2.607 528 T HA -0.262 4.088 4.350 0.000 0.000 0.267 528 T C 1.641 176.318 174.700 -0.039 0.000 1.049 528 T CA 2.030 64.104 62.100 -0.043 0.000 1.162 528 T CB 0.036 68.885 68.868 -0.031 0.000 0.863 528 T HN 0.386 nan 8.240 nan 0.000 0.424 529 E N -0.132 120.054 120.200 -0.024 0.000 2.097 529 E HA -0.147 4.203 4.350 0.000 0.000 0.196 529 E C 2.415 179.009 176.600 -0.009 0.000 1.000 529 E CA 1.785 58.178 56.400 -0.012 0.000 0.804 529 E CB -0.394 29.305 29.700 -0.002 0.000 0.740 529 E HN 0.552 nan 8.360 nan 0.000 0.454 530 T N 1.848 116.391 114.554 -0.019 0.000 2.570 530 T HA -0.198 4.152 4.350 0.000 0.000 0.266 530 T C 1.945 176.619 174.700 -0.043 0.000 1.071 530 T CA 1.397 63.490 62.100 -0.012 0.000 1.172 530 T CB -0.390 68.442 68.868 -0.060 0.000 0.864 530 T HN 0.114 nan 8.240 nan 0.000 0.421 531 L N 1.092 122.216 121.223 -0.165 0.000 2.465 531 L HA 0.092 4.433 4.340 0.000 0.000 0.224 531 L C 2.096 178.923 176.870 -0.071 0.000 1.145 531 L CA 0.555 55.270 54.840 -0.208 0.000 0.834 531 L CB -0.422 41.475 42.059 -0.271 0.000 0.944 531 L HN 0.173 nan 8.230 nan 0.000 0.451 532 N N -0.027 118.650 118.700 -0.039 0.000 2.236 532 N HA 0.047 4.787 4.740 0.000 0.000 0.196 532 N C 0.261 175.776 175.510 0.009 0.000 1.114 532 N CA 0.119 53.158 53.050 -0.018 0.000 0.859 532 N CB 0.436 38.910 38.487 -0.022 0.000 0.982 532 N HN 0.147 nan 8.380 nan 0.000 0.493 533 R N 0.521 121.042 120.500 0.034 0.000 2.892 533 R HA 0.184 4.524 4.340 0.000 0.000 0.265 533 R C -0.545 175.817 176.300 0.104 0.000 1.025 533 R CA -0.702 55.432 56.100 0.056 0.000 0.982 533 R CB 1.489 31.819 30.300 0.050 0.000 1.185 533 R HN 0.315 nan 8.270 nan 0.000 0.484 534 E N 0.579 120.818 120.200 0.066 0.000 2.437 534 E HA 0.298 4.648 4.350 0.000 0.000 0.263 534 E C -0.137 176.484 176.600 0.034 0.000 1.030 534 E CA 0.284 56.712 56.400 0.046 0.000 0.934 534 E CB 0.574 30.280 29.700 0.010 0.000 0.943 534 E HN 0.742 nan 8.360 nan 0.000 0.444 535 G N 0.735 109.500 108.800 -0.059 0.000 2.352 535 G HA2 0.282 4.242 3.960 0.000 0.000 0.283 535 G HA3 0.282 4.242 3.960 0.000 0.000 0.283 535 G C -1.116 173.571 174.900 -0.355 0.000 1.308 535 G CA -0.414 44.530 45.100 -0.261 0.000 0.892 535 G HN 1.111 nan 8.290 nan 0.000 0.504 536 V N -2.200 117.343 119.914 -0.618 0.000 2.525 536 V HA 0.879 4.999 4.120 0.000 0.000 0.299 536 V C -1.208 174.531 176.094 -0.592 0.000 1.034 536 V CA -1.063 60.988 62.300 -0.415 0.000 0.863 536 V CB 0.743 32.422 31.823 -0.240 0.000 0.999 536 V HN 0.959 nan 8.190 nan 0.000 0.423 537 Y N 1.099 121.362 120.300 -0.061 0.000 2.562 537 Y HA 0.765 5.315 4.550 0.000 0.000 0.345 537 Y C 0.289 176.110 175.900 -0.131 0.000 1.045 537 Y CA -0.964 57.089 58.100 -0.079 0.000 1.028 537 Y CB 2.843 41.255 38.460 -0.080 0.000 1.297 537 Y HN 0.563 nan 8.280 nan 0.000 0.463 538 T N 2.223 116.787 114.554 0.018 0.000 3.068 538 T HA 0.322 4.672 4.350 0.000 0.000 0.364 538 T C -1.371 173.040 174.700 -0.482 0.000 1.161 538 T CA -0.444 61.522 62.100 -0.224 0.000 1.155 538 T CB 0.231 68.986 68.868 -0.189 0.000 1.060 538 T HN 0.499 nan 8.240 nan 0.000 0.513 539 V N 4.605 124.276 119.914 -0.405 0.000 2.364 539 V HA 0.612 4.732 4.120 0.000 0.000 0.272 539 V C -0.902 174.964 176.094 -0.380 0.000 1.036 539 V CA -0.714 61.381 62.300 -0.341 0.000 0.880 539 V CB -0.175 31.532 31.823 -0.193 0.000 0.991 539 V HN 0.636 nan 8.190 nan 0.000 0.460 540 F N 6.253 126.248 119.950 0.076 0.000 2.405 540 F HA 0.609 5.136 4.527 -0.000 0.000 0.358 540 F C 1.067 176.911 175.800 0.075 0.000 1.151 540 F CA -0.149 57.915 58.000 0.107 0.000 1.161 540 F CB 0.388 39.444 39.000 0.095 0.000 1.245 540 F HN 0.679 nan 8.300 nan 0.000 0.545 541 A N 5.914 128.808 122.820 0.122 0.000 2.457 541 A HA 0.436 4.757 4.320 0.000 0.000 0.298 541 A C -2.500 175.220 177.584 0.226 0.000 1.288 541 A CA -1.538 50.544 52.037 0.076 0.000 0.956 541 A CB -0.609 18.257 19.000 -0.222 0.000 1.135 541 A HN 0.341 nan 8.150 nan 0.000 0.535 542 P HA 0.205 nan 4.420 nan 0.000 0.276 542 P C 0.656 178.062 177.300 0.176 0.000 1.243 542 P CA 0.019 63.107 63.100 -0.020 0.000 0.768 542 P CB 0.985 32.409 31.700 -0.459 0.000 0.856 543 T N 0.125 114.753 114.554 0.124 0.000 2.698 543 T HA 0.105 4.455 4.350 0.000 0.000 0.295 543 T C 1.350 176.167 174.700 0.195 0.000 1.007 543 T CA -0.359 61.799 62.100 0.097 0.000 0.980 543 T CB 0.216 69.049 68.868 -0.058 0.000 1.036 543 T HN 0.185 nan 8.240 nan 0.000 0.526 544 N N 0.318 119.109 118.700 0.152 0.000 2.223 544 N HA -0.094 4.646 4.740 0.000 0.000 0.185 544 N C 1.755 177.368 175.510 0.173 0.000 1.016 544 N CA 1.014 54.210 53.050 0.244 0.000 0.863 544 N CB -0.518 38.015 38.487 0.076 0.000 0.983 544 N HN 0.687 nan 8.380 nan 0.000 0.429 545 E N 1.132 121.364 120.200 0.054 0.000 2.058 545 E HA -0.081 4.270 4.350 0.000 0.000 0.194 545 E C 1.919 178.515 176.600 -0.006 0.000 0.997 545 E CA 1.343 57.754 56.400 0.018 0.000 0.801 545 E CB -0.363 29.331 29.700 -0.010 0.000 0.746 545 E HN 0.335 nan 8.360 nan 0.000 0.450 546 A N 0.159 122.927 122.820 -0.087 0.000 1.852 546 A HA -0.247 4.073 4.320 0.000 0.000 0.217 546 A C 2.128 179.589 177.584 -0.205 0.000 1.215 546 A CA 2.091 53.997 52.037 -0.218 0.000 0.641 546 A CB -1.349 17.389 19.000 -0.436 0.000 0.838 546 A HN 0.346 nan 8.150 nan 0.000 0.450 547 F N -0.522 119.442 119.950 0.023 0.000 2.091 547 F HA -0.208 4.320 4.527 0.001 0.000 0.299 547 F C 2.483 178.292 175.800 0.014 0.000 1.103 547 F CA 1.843 59.855 58.000 0.019 0.000 1.228 547 F CB -0.460 38.547 39.000 0.012 0.000 0.984 547 F HN 0.076 nan 8.300 nan 0.000 0.477 548 R N -0.099 120.508 120.500 0.178 0.000 2.341 548 R HA -0.024 4.316 4.340 0.000 0.000 0.213 548 R C 1.918 178.251 176.300 0.055 0.000 1.082 548 R CA 0.699 56.858 56.100 0.098 0.000 1.017 548 R CB -0.363 29.981 30.300 0.073 0.000 0.860 548 R HN 0.329 nan 8.270 nan 0.000 0.473 549 A N -0.045 122.796 122.820 0.036 0.000 2.197 549 A HA 0.120 4.440 4.320 0.000 0.000 0.210 549 A C 0.365 177.959 177.584 0.018 0.000 1.180 549 A CA -0.300 51.746 52.037 0.015 0.000 0.846 549 A CB 0.279 19.275 19.000 -0.006 0.000 0.884 549 A HN 0.080 nan 8.150 nan 0.000 0.487 550 L N 1.328 122.569 121.223 0.030 0.000 2.559 550 L HA 0.156 4.496 4.340 0.000 0.000 0.282 550 L C -2.230 174.661 176.870 0.035 0.000 1.232 550 L CA -1.143 53.719 54.840 0.037 0.000 0.885 550 L CB -0.184 41.917 42.059 0.069 0.000 1.131 550 L HN 0.072 nan 8.230 nan 0.000 0.498 551 P HA 0.087 nan 4.420 nan 0.000 0.269 551 P C -1.887 175.431 177.300 0.029 0.000 1.209 551 P CA -0.890 62.224 63.100 0.023 0.000 0.776 551 P CB 0.157 31.867 31.700 0.017 0.000 0.876 552 P HA -0.165 nan 4.420 nan 0.000 0.216 552 P C 1.126 178.441 177.300 0.024 0.000 1.150 552 P CA 1.698 64.813 63.100 0.025 0.000 0.837 552 P CB 0.262 31.974 31.700 0.020 0.000 0.786 553 R N -0.279 120.233 120.500 0.020 0.000 2.066 553 R HA -0.117 4.223 4.340 0.000 0.000 0.232 553 R C 2.509 178.823 176.300 0.024 0.000 1.131 553 R CA 1.384 57.495 56.100 0.019 0.000 0.955 553 R CB -0.574 29.734 30.300 0.014 0.000 0.851 553 R HN 0.131 nan 8.270 nan 0.000 0.432 554 E N 0.403 120.620 120.200 0.027 0.000 2.107 554 E HA -0.107 4.243 4.350 0.000 0.000 0.191 554 E C 1.893 178.522 176.600 0.049 0.000 0.982 554 E CA 0.795 57.216 56.400 0.035 0.000 0.809 554 E CB -0.050 29.671 29.700 0.034 0.000 0.756 554 E HN 0.050 nan 8.360 nan 0.000 0.459 555 R N 0.089 120.621 120.500 0.053 0.000 2.105 555 R HA -0.096 4.244 4.340 0.000 0.000 0.239 555 R C 2.138 178.470 176.300 0.054 0.000 1.135 555 R CA 1.648 57.790 56.100 0.069 0.000 0.967 555 R CB -0.579 29.761 30.300 0.066 0.000 0.861 555 R HN 0.128 nan 8.270 nan 0.000 0.442 556 S N -0.019 115.704 115.700 0.039 0.000 2.371 556 S HA -0.024 4.446 4.470 0.000 0.000 0.224 556 S C 1.932 176.549 174.600 0.029 0.000 1.029 556 S CA 0.907 59.124 58.200 0.029 0.000 0.978 556 S CB -0.014 63.199 63.200 0.022 0.000 0.833 556 S HN 0.347 nan 8.310 nan 0.000 0.466 557 R N 0.037 120.556 120.500 0.031 0.000 2.189 557 R HA 0.169 4.509 4.340 0.000 0.000 0.218 557 R C 1.625 177.947 176.300 0.037 0.000 1.074 557 R CA 0.665 56.782 56.100 0.029 0.000 0.991 557 R CB 0.030 30.345 30.300 0.025 0.000 0.883 557 R HN 0.286 nan 8.270 nan 0.000 0.457 558 L N -0.958 120.296 121.223 0.051 0.000 2.286 558 L HA 0.068 4.408 4.340 0.000 0.000 0.203 558 L C 1.486 178.392 176.870 0.060 0.000 1.068 558 L CA 1.028 55.908 54.840 0.067 0.000 0.811 558 L CB -0.528 41.590 42.059 0.098 0.000 0.989 558 L HN 0.176 nan 8.230 nan 0.000 0.467 559 L N -0.512 120.744 121.223 0.054 0.000 2.341 559 L HA 0.140 4.480 4.340 0.000 0.000 0.214 559 L C 1.756 178.635 176.870 0.014 0.000 1.115 559 L CA 0.970 55.829 54.840 0.031 0.000 0.820 559 L CB -0.804 41.273 42.059 0.030 0.000 0.944 559 L HN 0.208 nan 8.230 nan 0.000 0.452 560 G N -1.295 107.515 108.800 0.017 0.000 4.125 560 G HA2 0.255 4.215 3.960 0.000 0.000 0.301 560 G HA3 0.255 4.215 3.960 0.000 0.000 0.301 560 G C -0.689 174.218 174.900 0.011 0.000 1.273 560 G CA 0.040 45.146 45.100 0.010 0.000 1.095 560 G HN 0.175 nan 8.290 nan 0.000 0.582 561 D N -0.333 120.075 120.400 0.014 0.000 2.584 561 D HA 0.381 5.021 4.640 0.000 0.000 0.238 561 D C 1.323 177.633 176.300 0.018 0.000 1.302 561 D CA 0.122 54.131 54.000 0.016 0.000 0.884 561 D CB 0.441 41.253 40.800 0.019 0.000 1.456 561 D HN 0.049 nan 8.370 nan 0.000 0.528 562 A N 3.625 126.453 122.820 0.012 0.000 1.944 562 A HA -0.334 3.986 4.320 0.000 0.000 0.222 562 A C 2.017 179.614 177.584 0.020 0.000 1.237 562 A CA 2.360 54.404 52.037 0.013 0.000 0.668 562 A CB -0.469 18.536 19.000 0.008 0.000 0.830 562 A HN 0.551 nan 8.150 nan 0.000 0.471 563 K N -1.152 119.260 120.400 0.020 0.000 1.978 563 K HA -0.203 4.117 4.320 0.000 0.000 0.214 563 K C 2.125 178.744 176.600 0.032 0.000 1.049 563 K CA 1.743 58.044 56.287 0.023 0.000 0.939 563 K CB -0.206 32.305 32.500 0.019 0.000 0.721 563 K HN 0.407 nan 8.250 nan 0.000 0.441 564 E N 0.548 120.768 120.200 0.032 0.000 2.268 564 E HA -0.151 4.199 4.350 0.000 0.000 0.195 564 E C 1.886 178.521 176.600 0.058 0.000 0.995 564 E CA 0.461 56.885 56.400 0.041 0.000 0.836 564 E CB -0.054 29.667 29.700 0.035 0.000 0.763 564 E HN 0.211 nan 8.360 nan 0.000 0.491 565 L N 0.967 122.221 121.223 0.052 0.000 1.961 565 L HA -0.114 4.226 4.340 0.000 0.000 0.210 565 L C 2.286 179.199 176.870 0.071 0.000 1.072 565 L CA 2.353 57.230 54.840 0.060 0.000 0.749 565 L CB -1.293 40.787 42.059 0.036 0.000 0.889 565 L HN 0.040 nan 8.230 nan 0.000 0.432 566 A N -0.453 122.399 122.820 0.054 0.000 1.927 566 A HA -0.356 3.964 4.320 0.000 0.000 0.220 566 A C 2.196 179.832 177.584 0.085 0.000 1.185 566 A CA 2.304 54.375 52.037 0.057 0.000 0.639 566 A CB -1.204 17.820 19.000 0.041 0.000 0.820 566 A HN 0.678 nan 8.150 nan 0.000 0.451 567 N N -0.253 118.497 118.700 0.083 0.000 2.013 567 N HA -0.149 4.591 4.740 0.000 0.000 0.195 567 N C 1.593 177.200 175.510 0.161 0.000 1.051 567 N CA 2.034 55.143 53.050 0.098 0.000 0.851 567 N CB -0.352 38.173 38.487 0.064 0.000 1.044 567 N HN 0.500 nan 8.380 nan 0.000 0.422 568 I N -0.047 120.630 120.570 0.177 0.000 2.286 568 I HA -0.209 3.961 4.170 0.000 0.000 0.248 568 I C 1.987 178.372 176.117 0.447 0.000 1.115 568 I CA 0.791 62.269 61.300 0.298 0.000 1.392 568 I CB -0.017 38.145 38.000 0.270 0.000 1.065 568 I HN 0.287 nan 8.210 nan 0.000 0.418 569 L N 0.933 122.317 121.223 0.269 0.000 2.027 569 L HA -0.218 4.122 4.340 0.000 0.000 0.206 569 L C 2.356 179.365 176.870 0.232 0.000 1.074 569 L CA 1.686 56.648 54.840 0.204 0.000 0.745 569 L CB -0.439 41.675 42.059 0.092 0.000 0.898 569 L HN 0.287 nan 8.230 nan 0.000 0.433 570 K N -1.360 119.150 120.400 0.184 0.000 2.555 570 K HA -0.205 4.115 4.320 0.000 0.000 0.193 570 K C 1.707 178.437 176.600 0.216 0.000 1.032 570 K CA 0.885 57.262 56.287 0.150 0.000 1.004 570 K CB -0.289 32.274 32.500 0.105 0.000 0.804 570 K HN 0.277 nan 8.250 nan 0.000 0.496 571 Y N 1.448 121.854 120.300 0.176 0.000 2.347 571 Y HA 0.041 4.591 4.550 -0.000 0.000 0.294 571 Y C 0.911 176.882 175.900 0.118 0.000 1.117 571 Y CA 0.847 59.007 58.100 0.100 0.000 1.184 571 Y CB -0.004 38.460 38.460 0.007 0.000 1.047 571 Y HN 0.142 nan 8.280 nan 0.000 0.546 572 H N 0.566 119.566 119.070 -0.117 0.000 2.556 572 H HA 0.213 4.769 4.556 0.000 0.000 0.273 572 H C -0.500 174.917 175.328 0.149 0.000 1.030 572 H CA 0.307 56.330 56.048 -0.042 0.000 1.156 572 H CB -0.364 29.461 29.762 0.105 0.000 1.326 572 H HN 0.068 nan 8.280 nan 0.000 0.609 573 I N 1.433 122.095 120.570 0.154 0.000 2.405 573 I HA 0.257 4.428 4.170 0.000 0.000 0.280 573 I C 0.935 177.136 176.117 0.140 0.000 1.027 573 I CA -0.402 60.957 61.300 0.098 0.000 1.161 573 I CB 0.948 38.957 38.000 0.014 0.000 1.300 573 I HN 0.131 nan 8.210 nan 0.000 0.463 574 G N 4.511 113.409 108.800 0.163 0.000 2.432 574 G HA2 0.232 4.192 3.960 0.000 0.000 0.257 574 G HA3 0.232 4.192 3.960 0.000 0.000 0.257 574 G C 0.342 175.352 174.900 0.183 0.000 1.238 574 G CA -0.390 44.812 45.100 0.169 0.000 0.838 574 G HN 0.711 nan 8.290 nan 0.000 0.547 575 D N -0.054 120.430 120.400 0.140 0.000 2.504 575 D HA 0.090 4.730 4.640 0.000 0.000 0.243 575 D C 0.535 176.826 176.300 -0.014 0.000 1.203 575 D CA -0.155 53.901 54.000 0.094 0.000 0.847 575 D CB -0.240 40.606 40.800 0.075 0.000 0.973 575 D HN 0.743 nan 8.370 nan 0.000 0.490 576 E N -1.580 118.621 120.200 0.002 0.000 2.429 576 E HA 0.281 4.632 4.350 0.000 0.000 0.280 576 E C -1.225 175.364 176.600 -0.019 0.000 1.068 576 E CA -1.053 55.326 56.400 -0.035 0.000 0.837 576 E CB 0.690 30.386 29.700 -0.008 0.000 1.357 576 E HN -0.157 nan 8.360 nan 0.000 0.455 577 I N 1.970 122.520 120.570 -0.033 0.000 2.441 577 I HA 0.392 4.562 4.170 0.000 0.000 0.287 577 I C -0.570 175.555 176.117 0.013 0.000 1.049 577 I CA -0.355 60.932 61.300 -0.021 0.000 1.381 577 I CB 0.777 38.755 38.000 -0.036 0.000 1.409 577 I HN 0.575 nan 8.210 nan 0.000 0.523 578 L N 7.742 128.990 121.223 0.040 0.000 2.472 578 L HA 0.610 4.950 4.340 0.000 0.000 0.260 578 L C -1.151 175.808 176.870 0.149 0.000 0.963 578 L CA -0.561 54.331 54.840 0.087 0.000 0.829 578 L CB 2.293 44.421 42.059 0.115 0.000 1.348 578 L HN 0.392 nan 8.230 nan 0.000 0.408 579 V N -0.204 119.784 119.914 0.122 0.000 3.160 579 V HA 0.543 4.664 4.120 0.000 0.000 0.310 579 V C 0.652 176.816 176.094 0.117 0.000 1.181 579 V CA -0.219 62.173 62.300 0.153 0.000 1.047 579 V CB 1.300 33.169 31.823 0.076 0.000 1.068 579 V HN 0.796 nan 8.190 nan 0.000 0.441 580 S N 1.441 117.217 115.700 0.127 0.000 2.414 580 S HA -0.030 4.440 4.470 0.000 0.000 0.225 580 S C 1.269 175.895 174.600 0.045 0.000 1.041 580 S CA 1.836 60.078 58.200 0.070 0.000 1.114 580 S CB -1.029 62.212 63.200 0.069 0.000 1.064 580 S HN 1.799 nan 8.310 nan 0.000 0.420 581 G N -0.360 108.464 108.800 0.040 0.000 2.474 581 G HA2 0.396 4.356 3.960 0.000 0.000 0.233 581 G HA3 0.396 4.356 3.960 0.000 0.000 0.233 581 G C 0.389 175.307 174.900 0.029 0.000 1.278 581 G CA 0.200 45.316 45.100 0.028 0.000 0.861 581 G HN 1.434 nan 8.290 nan 0.000 0.567 582 G N 0.731 109.544 108.800 0.022 0.000 3.402 582 G HA2 0.260 4.220 3.960 0.000 0.000 0.686 582 G HA3 0.260 4.220 3.960 0.000 0.000 0.686 582 G C 0.524 175.437 174.900 0.023 0.000 0.983 582 G CA 0.037 45.150 45.100 0.022 0.000 0.821 582 G HN 2.578 nan 8.290 nan 0.000 0.500 583 I N -1.780 118.800 120.570 0.017 0.000 5.455 583 I HA -0.230 3.940 4.170 0.000 0.000 0.159 583 I C 1.808 177.930 176.117 0.008 0.000 1.813 583 I CA 1.397 62.705 61.300 0.014 0.000 2.037 583 I CB -1.592 36.419 38.000 0.017 0.000 3.345 583 I HN 2.323 nan 8.210 nan 0.000 0.169 584 G N 1.362 110.167 108.800 0.009 0.000 2.869 584 G HA2 -0.322 3.638 3.960 0.000 0.000 0.236 584 G HA3 -0.322 3.638 3.960 0.000 0.000 0.236 584 G C 1.504 176.405 174.900 0.002 0.000 1.134 584 G CA 2.935 48.039 45.100 0.006 0.000 0.748 584 G HN 1.406 nan 8.290 nan 0.000 0.644 585 A N 0.039 122.860 122.820 0.002 0.000 1.904 585 A HA 0.451 4.771 4.320 0.000 0.000 0.207 585 A C 0.989 178.571 177.584 -0.004 0.000 1.231 585 A CA 1.882 53.919 52.037 -0.001 0.000 0.655 585 A CB -0.377 18.623 19.000 -0.000 0.000 0.875 585 A HN 1.335 nan 8.150 nan 0.000 0.478 586 L N -2.033 119.188 121.223 -0.004 0.000 2.506 586 L HA 0.736 5.076 4.340 0.000 0.000 0.257 586 L C -1.545 175.322 176.870 -0.004 0.000 0.964 586 L CA -0.535 54.300 54.840 -0.009 0.000 0.836 586 L CB 1.176 43.228 42.059 -0.011 0.000 1.384 586 L HN 0.497 nan 8.230 nan 0.000 0.410 587 V N 4.223 124.134 119.914 -0.005 0.000 2.925 587 V HA 0.652 4.772 4.120 0.000 0.000 0.311 587 V C -0.697 175.398 176.094 0.002 0.000 1.104 587 V CA -0.656 61.647 62.300 0.004 0.000 0.954 587 V CB 2.676 34.509 31.823 0.016 0.000 1.022 587 V HN 0.933 nan 8.190 nan 0.000 0.427 588 R N 4.302 124.807 120.500 0.009 0.000 2.255 588 R HA 0.611 4.951 4.340 0.000 0.000 0.326 588 R C -1.247 175.070 176.300 0.027 0.000 0.986 588 R CA -0.540 55.566 56.100 0.010 0.000 0.847 588 R CB 1.586 31.893 30.300 0.011 0.000 1.111 588 R HN 0.527 nan 8.270 nan 0.000 0.452 589 L N 2.233 123.477 121.223 0.034 0.000 2.334 589 L HA 0.425 4.765 4.340 0.000 0.000 0.273 589 L C -0.608 176.304 176.870 0.068 0.000 1.013 589 L CA -0.472 54.407 54.840 0.065 0.000 0.816 589 L CB 1.584 43.715 42.059 0.120 0.000 1.278 589 L HN 0.398 nan 8.230 nan 0.000 0.431 590 K N 2.109 122.555 120.400 0.077 0.000 2.213 590 K HA 0.554 4.874 4.320 0.000 0.000 0.270 590 K C -0.535 176.127 176.600 0.103 0.000 1.002 590 K CA -0.422 55.915 56.287 0.083 0.000 0.868 590 K CB 0.918 33.458 32.500 0.067 0.000 1.093 590 K HN 0.818 nan 8.250 nan 0.000 0.454 591 S N 3.572 119.343 115.700 0.119 0.000 2.730 591 S HA 0.278 4.748 4.470 0.000 0.000 0.284 591 S C 1.298 175.982 174.600 0.140 0.000 1.153 591 S CA -0.958 57.319 58.200 0.129 0.000 0.995 591 S CB 0.748 64.018 63.200 0.118 0.000 1.058 591 S HN 0.628 nan 8.310 nan 0.000 0.552 592 L N 0.564 121.872 121.223 0.142 0.000 2.291 592 L HA -0.055 4.286 4.340 0.000 0.000 0.214 592 L C 2.896 179.840 176.870 0.124 0.000 1.120 592 L CA 0.997 55.914 54.840 0.128 0.000 0.799 592 L CB -0.673 41.455 42.059 0.115 0.000 0.925 592 L HN 0.812 nan 8.230 nan 0.000 0.446 593 Q N 0.908 120.805 119.800 0.162 0.000 2.123 593 Q HA -0.123 4.217 4.340 0.000 0.000 0.199 593 Q C 1.523 177.592 176.000 0.115 0.000 0.966 593 Q CA 1.994 57.886 55.803 0.149 0.000 0.845 593 Q CB 0.426 29.292 28.738 0.214 0.000 0.907 593 Q HN 0.490 nan 8.270 nan 0.000 0.439 594 G N 0.106 108.988 108.800 0.137 0.000 2.797 594 G HA2 -0.122 3.838 3.960 0.000 0.000 0.195 594 G HA3 -0.122 3.838 3.960 0.000 0.000 0.195 594 G C -0.304 174.653 174.900 0.095 0.000 1.026 594 G CA 0.029 45.186 45.100 0.096 0.000 0.759 594 G HN 0.399 nan 8.290 nan 0.000 0.475 595 D N 1.314 121.784 120.400 0.116 0.000 2.283 595 D HA 0.530 5.170 4.640 0.000 0.000 0.248 595 D C 0.571 176.968 176.300 0.161 0.000 1.072 595 D CA -0.147 53.910 54.000 0.094 0.000 0.929 595 D CB 1.884 42.691 40.800 0.011 0.000 1.182 595 D HN 0.157 nan 8.370 nan 0.000 0.433 596 K N 0.087 120.549 120.400 0.104 0.000 2.202 596 K HA 0.465 4.785 4.320 0.000 0.000 0.238 596 K C -0.485 176.190 176.600 0.124 0.000 1.070 596 K CA -0.291 56.052 56.287 0.093 0.000 0.859 596 K CB 0.327 32.856 32.500 0.049 0.000 1.140 596 K HN 0.451 nan 8.250 nan 0.000 0.515 597 L N -1.029 120.220 121.223 0.045 0.000 2.641 597 L HA 0.395 4.735 4.340 0.000 0.000 0.261 597 L C -1.537 175.286 176.870 -0.078 0.000 0.926 597 L CA -0.529 54.297 54.840 -0.024 0.000 0.917 597 L CB 1.978 43.930 42.059 -0.179 0.000 1.361 597 L HN 0.430 nan 8.230 nan 0.000 0.417 598 E N 4.127 124.278 120.200 -0.082 0.000 2.223 598 E HA 0.346 4.696 4.350 0.000 0.000 0.282 598 E C -0.778 175.747 176.600 -0.124 0.000 1.046 598 E CA -0.260 56.093 56.400 -0.078 0.000 0.857 598 E CB 2.033 31.700 29.700 -0.054 0.000 1.055 598 E HN 0.485 nan 8.360 nan 0.000 0.409 599 V N 2.818 122.679 119.914 -0.089 0.000 2.313 599 V HA 0.199 4.319 4.120 0.000 0.000 0.278 599 V C 0.570 176.633 176.094 -0.051 0.000 1.017 599 V CA -0.442 61.806 62.300 -0.087 0.000 0.823 599 V CB 1.395 33.203 31.823 -0.024 0.000 1.010 599 V HN 0.552 nan 8.190 nan 0.000 0.443 600 S N 3.832 119.499 115.700 -0.055 0.000 2.677 600 S HA 0.879 5.349 4.470 0.000 0.000 0.290 600 S C -0.896 173.688 174.600 -0.028 0.000 1.124 600 S CA -0.520 57.659 58.200 -0.035 0.000 1.017 600 S CB 1.343 64.523 63.200 -0.033 0.000 1.215 600 S HN 0.569 nan 8.310 nan 0.000 0.524 601 L N 2.152 123.365 121.223 -0.018 0.000 2.811 601 L HA 0.536 4.876 4.340 0.000 0.000 0.251 601 L C -1.750 175.117 176.870 -0.005 0.000 0.971 601 L CA -0.138 54.696 54.840 -0.010 0.000 0.990 601 L CB 1.353 43.409 42.059 -0.005 0.000 1.320 601 L HN 0.414 nan 8.230 nan 0.000 0.473 602 K N 2.864 123.262 120.400 -0.004 0.000 2.394 602 K HA 0.576 4.896 4.320 0.000 0.000 0.260 602 K C -0.203 176.399 176.600 0.002 0.000 0.967 602 K CA -0.340 55.946 56.287 -0.002 0.000 0.855 602 K CB 0.747 33.245 32.500 -0.004 0.000 1.101 602 K HN 0.529 nan 8.250 nan 0.000 0.433 603 N N 3.716 122.418 118.700 0.003 0.000 2.669 603 N HA -0.261 4.479 4.740 0.000 0.000 0.266 603 N C -0.943 174.572 175.510 0.009 0.000 1.024 603 N CA 0.479 53.532 53.050 0.006 0.000 0.766 603 N CB -0.910 37.580 38.487 0.005 0.000 0.898 603 N HN 0.673 nan 8.380 nan 0.000 0.548 604 N N -0.992 117.714 118.700 0.010 0.000 2.686 604 N HA -0.191 4.549 4.740 0.000 0.000 0.261 604 N C -1.461 174.060 175.510 0.018 0.000 1.001 604 N CA 1.059 54.118 53.050 0.015 0.000 0.764 604 N CB -0.282 38.216 38.487 0.018 0.000 0.898 604 N HN 0.347 nan 8.380 nan 0.000 0.544 605 V N 1.273 121.195 119.914 0.013 0.000 2.577 605 V HA 0.253 4.374 4.120 0.000 0.000 0.294 605 V C 0.301 176.396 176.094 0.002 0.000 1.052 605 V CA -0.784 61.524 62.300 0.014 0.000 0.891 605 V CB 2.217 34.047 31.823 0.011 0.000 1.017 605 V HN 0.010 nan 8.190 nan 0.000 0.436 606 V N 3.687 123.600 119.914 -0.001 0.000 3.003 606 V HA 0.596 4.717 4.120 0.000 0.000 0.305 606 V C 0.496 176.570 176.094 -0.034 0.000 1.078 606 V CA 0.024 62.306 62.300 -0.030 0.000 1.083 606 V CB 1.792 33.570 31.823 -0.075 0.000 1.039 606 V HN 0.862 nan 8.190 nan 0.000 0.481 607 S N 0.945 116.611 115.700 -0.056 0.000 2.541 607 S HA 0.645 5.115 4.470 0.000 0.000 0.280 607 S C -0.899 173.625 174.600 -0.127 0.000 1.112 607 S CA -0.526 57.633 58.200 -0.068 0.000 0.925 607 S CB 2.026 65.195 63.200 -0.052 0.000 1.067 607 S HN 0.465 nan 8.310 nan 0.000 0.479 608 V N 3.470 123.281 119.914 -0.171 0.000 2.325 608 V HA 0.464 4.584 4.120 0.000 0.000 0.280 608 V C -0.050 175.925 176.094 -0.199 0.000 1.016 608 V CA -0.785 61.330 62.300 -0.309 0.000 0.818 608 V CB 0.160 31.643 31.823 -0.566 0.000 1.019 608 V HN 1.113 nan 8.190 nan 0.000 0.434 609 N N 4.529 123.143 118.700 -0.143 0.000 2.746 609 N HA -0.177 4.563 4.740 0.000 0.000 0.250 609 N C 0.465 175.936 175.510 -0.065 0.000 1.055 609 N CA 0.381 53.380 53.050 -0.085 0.000 0.699 609 N CB -0.519 37.926 38.487 -0.070 0.000 0.919 609 N HN 0.839 nan 8.380 nan 0.000 0.548 610 K N -2.610 117.753 120.400 -0.061 0.000 3.274 610 K HA -0.270 4.051 4.320 0.000 0.000 0.305 610 K C 0.030 176.606 176.600 -0.039 0.000 1.225 610 K CA 1.571 57.832 56.287 -0.043 0.000 0.904 610 K CB -0.735 31.746 32.500 -0.031 0.000 1.227 610 K HN 0.632 nan 8.250 nan 0.000 0.453 611 E N 1.726 121.894 120.200 -0.053 0.000 2.167 611 E HA 0.197 4.547 4.350 0.000 0.000 0.284 611 E C -2.235 174.351 176.600 -0.024 0.000 1.016 611 E CA -2.498 53.881 56.400 -0.035 0.000 0.817 611 E CB 0.869 30.548 29.700 -0.036 0.000 1.080 611 E HN -0.053 nan 8.360 nan 0.000 0.397 612 P HA 0.013 nan 4.420 nan 0.000 0.272 612 P C -0.718 176.602 177.300 0.033 0.000 1.254 612 P CA -0.328 62.778 63.100 0.009 0.000 0.795 612 P CB 0.648 32.355 31.700 0.011 0.000 1.022 613 V N -0.161 119.781 119.914 0.047 0.000 2.588 613 V HA 0.525 4.645 4.120 0.000 0.000 0.304 613 V C 0.072 176.215 176.094 0.082 0.000 1.042 613 V CA -0.882 61.469 62.300 0.085 0.000 0.877 613 V CB 1.628 33.506 31.823 0.092 0.000 0.996 613 V HN 0.705 nan 8.190 nan 0.000 0.425 614 A N 3.325 126.204 122.820 0.098 0.000 2.260 614 A HA 0.648 4.968 4.320 0.000 0.000 0.312 614 A C 0.182 177.826 177.584 0.100 0.000 1.321 614 A CA -0.299 51.788 52.037 0.083 0.000 0.928 614 A CB -0.164 18.881 19.000 0.074 0.000 1.158 614 A HN 1.001 nan 8.150 nan 0.000 0.542 615 E N 1.683 121.932 120.200 0.083 0.000 1.491 615 E HA -0.171 4.179 4.350 0.000 0.000 0.352 615 E C -2.226 174.439 176.600 0.110 0.000 1.558 615 E CA 0.578 57.028 56.400 0.083 0.000 1.312 615 E CB -0.214 29.526 29.700 0.067 0.000 0.453 615 E HN 0.644 nan 8.360 nan 0.000 0.357 616 P HA 0.178 nan 4.420 nan 0.000 0.310 616 P C -0.532 176.826 177.300 0.096 0.000 1.309 616 P CA -0.199 63.026 63.100 0.209 0.000 0.769 616 P CB 0.639 32.517 31.700 0.295 0.000 1.327 617 D N -1.804 118.617 120.400 0.034 0.000 2.800 617 D HA -0.104 4.536 4.640 0.000 0.000 0.232 617 D C 0.016 176.235 176.300 -0.134 0.000 1.137 617 D CA 0.706 54.651 54.000 -0.092 0.000 0.718 617 D CB -1.335 39.483 40.800 0.030 0.000 1.084 617 D HN 0.214 nan 8.370 nan 0.000 0.432 618 I N 0.203 120.659 120.570 -0.189 0.000 2.517 618 I HA 0.117 4.287 4.170 0.000 0.000 0.285 618 I C 1.170 177.200 176.117 -0.146 0.000 1.106 618 I CA -0.166 61.054 61.300 -0.133 0.000 1.402 618 I CB -0.048 37.872 38.000 -0.134 0.000 1.399 618 I HN 0.003 nan 8.210 nan 0.000 0.535 619 M N 5.910 125.455 119.600 -0.093 0.000 2.249 619 M HA 0.609 5.089 4.480 0.000 0.000 0.351 619 M C -0.156 176.100 176.300 -0.074 0.000 1.180 619 M CA 0.197 55.447 55.300 -0.083 0.000 1.127 619 M CB 1.271 33.838 32.600 -0.054 0.000 1.546 619 M HN 0.785 nan 8.290 nan 0.000 0.461 620 A N 1.718 124.496 122.820 -0.070 0.000 2.485 620 A HA 0.624 4.944 4.320 0.000 0.000 0.292 620 A C 0.637 178.199 177.584 -0.036 0.000 1.147 620 A CA -0.074 51.931 52.037 -0.053 0.000 0.750 620 A CB 0.607 19.572 19.000 -0.059 0.000 1.331 620 A HN 0.893 nan 8.150 nan 0.000 0.419 621 T N -1.364 113.176 114.554 -0.024 0.000 3.023 621 T HA -0.068 4.282 4.350 0.000 0.000 0.266 621 T C 0.695 175.387 174.700 -0.013 0.000 1.093 621 T CA 1.404 63.494 62.100 -0.018 0.000 1.129 621 T CB -0.343 68.517 68.868 -0.012 0.000 0.899 621 T HN 0.748 nan 8.240 nan 0.000 0.491 622 N N 1.168 119.869 118.700 0.002 0.000 2.282 622 N HA 0.445 5.185 4.740 0.000 0.000 0.240 622 N C 0.549 176.086 175.510 0.045 0.000 1.182 622 N CA 0.059 53.126 53.050 0.027 0.000 0.874 622 N CB 0.782 39.324 38.487 0.093 0.000 1.126 622 N HN 0.608 nan 8.380 nan 0.000 0.516 623 G N -0.935 107.863 108.800 -0.003 0.000 2.398 623 G HA2 0.352 4.312 3.960 0.000 0.000 0.251 623 G HA3 0.352 4.312 3.960 0.000 0.000 0.251 623 G C -2.197 172.656 174.900 -0.080 0.000 1.277 623 G CA -0.043 45.047 45.100 -0.017 0.000 0.927 623 G HN 0.569 nan 8.290 nan 0.000 0.477 624 V N -0.383 119.449 119.914 -0.136 0.000 2.891 624 V HA 0.693 4.813 4.120 0.000 0.000 0.304 624 V C -1.135 174.721 176.094 -0.398 0.000 1.171 624 V CA -0.573 61.580 62.300 -0.245 0.000 0.943 624 V CB 1.735 33.416 31.823 -0.236 0.000 1.037 624 V HN 1.219 nan 8.190 nan 0.000 0.427 625 V N 6.558 126.221 119.914 -0.419 0.000 2.435 625 V HA 0.622 4.742 4.120 0.000 0.000 0.290 625 V C -0.500 175.305 176.094 -0.480 0.000 1.030 625 V CA -0.547 61.496 62.300 -0.429 0.000 0.881 625 V CB 1.493 33.117 31.823 -0.331 0.000 0.983 625 V HN 0.920 nan 8.190 nan 0.000 0.445 626 H N 3.071 122.056 119.070 -0.142 0.000 2.685 626 H HA 0.354 4.910 4.556 0.000 0.000 0.307 626 H C -0.447 174.923 175.328 0.069 0.000 1.017 626 H CA -0.542 55.501 56.048 -0.009 0.000 1.237 626 H CB 1.875 31.675 29.762 0.064 0.000 1.409 626 H HN 0.425 nan 8.280 nan 0.000 0.488 627 V N 6.375 126.406 119.914 0.195 0.000 2.493 627 V HA -0.020 4.100 4.120 0.000 0.000 0.292 627 V C 1.011 177.241 176.094 0.227 0.000 1.016 627 V CA 0.415 62.866 62.300 0.252 0.000 1.097 627 V CB -0.499 31.494 31.823 0.283 0.000 0.947 627 V HN 0.563 nan 8.190 nan 0.000 0.479 628 I N 2.572 123.277 120.570 0.225 0.000 2.957 628 I HA 0.735 4.905 4.170 0.000 0.000 0.310 628 I C 0.597 176.772 176.117 0.096 0.000 1.063 628 I CA -0.576 60.815 61.300 0.152 0.000 1.033 628 I CB 2.451 40.544 38.000 0.155 0.000 1.230 628 I HN 0.526 nan 8.210 nan 0.000 0.447 629 T N -1.557 113.022 114.554 0.042 0.000 3.200 629 T HA 0.408 4.758 4.350 0.000 0.000 0.284 629 T C -0.100 174.575 174.700 -0.041 0.000 1.009 629 T CA -0.378 61.720 62.100 -0.003 0.000 0.907 629 T CB -0.699 68.173 68.868 0.007 0.000 1.120 629 T HN 0.691 nan 8.240 nan 0.000 0.534 630 N N 0.544 119.218 118.700 -0.044 0.000 2.369 630 N HA 0.359 5.099 4.740 0.000 0.000 0.287 630 N C -1.215 174.264 175.510 -0.051 0.000 1.067 630 N CA -0.425 52.591 53.050 -0.057 0.000 0.888 630 N CB 2.806 41.281 38.487 -0.020 0.000 1.616 630 N HN 0.000 nan 8.380 nan 0.000 0.482 631 V N 2.485 122.341 119.914 -0.096 0.000 2.811 631 V HA 0.313 4.433 4.120 0.000 0.000 0.302 631 V C 0.752 176.952 176.094 0.178 0.000 1.063 631 V CA -0.063 62.237 62.300 -0.000 0.000 1.088 631 V CB 0.862 32.632 31.823 -0.088 0.000 0.982 631 V HN 0.426 nan 8.190 nan 0.000 0.485 632 L N 0.000 121.509 121.223 0.477 0.000 2.949 632 L HA 0.000 4.340 4.340 0.000 0.000 0.249 632 L CA 0.000 54.924 54.840 0.139 0.000 0.813 632 L CB 0.000 41.956 42.059 -0.171 0.000 0.961 632 L HN 0.000 nan 8.230 nan 0.000 0.502