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 3nwc_1_A DATA FIRST_RESID 488 DATA SEQUENCE ELESSERELI AAEAQREVRG NRAAEELKRS GIGGIYGTLA ELIKVKDEAY DATA SEQUENCE ALAIEVALGN RADNVVVEDE LVAEKAIKYL KEHKLGRLTF LPLNKIKPKH DATA SEQUENCE VDSSVGLPAV DVIEYDQKIE NAVKFALGDT VIVNSXEEAR PHIGKVRXVT DATA SEQUENCE IEGELYERSG AITGGHFRAR GLAVDTTKLR 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 488 E HA 0.000 nan 4.350 nan 0.000 0.291 488 E C 0.000 176.580 176.600 -0.033 0.000 1.382 488 E CA 0.000 56.373 56.400 -0.046 0.000 0.976 488 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 489 L N 2.949 124.155 121.223 -0.030 0.000 2.371 489 L HA 0.297 4.608 4.340 -0.048 0.000 0.272 489 L C 1.428 178.282 176.870 -0.025 0.000 1.124 489 L CA 0.128 54.954 54.840 -0.023 0.000 0.816 489 L CB 1.083 43.132 42.059 -0.017 0.000 1.129 489 L HN 0.319 nan 8.230 nan 0.000 0.448 490 E N 1.341 121.527 120.200 -0.024 0.000 2.085 490 E HA -0.256 4.065 4.350 -0.048 0.000 0.194 490 E C 1.932 178.512 176.600 -0.033 0.000 0.994 490 E CA 1.812 58.197 56.400 -0.026 0.000 0.801 490 E CB 0.211 29.898 29.700 -0.023 0.000 0.743 490 E HN 0.837 nan 8.360 nan 0.000 0.453 491 S N -0.236 115.442 115.700 -0.037 0.000 2.382 491 S HA -0.130 4.311 4.470 -0.048 0.000 0.228 491 S C 2.194 176.765 174.600 -0.047 0.000 1.027 491 S CA 1.370 59.535 58.200 -0.058 0.000 0.991 491 S CB -0.283 62.876 63.200 -0.069 0.000 0.823 491 S HN 0.162 nan 8.310 nan 0.000 0.469 492 S N 1.965 117.649 115.700 -0.028 0.000 2.368 492 S HA -0.085 4.356 4.470 -0.048 0.000 0.225 492 S C 1.928 176.513 174.600 -0.025 0.000 1.030 492 S CA 1.392 59.583 58.200 -0.016 0.000 0.999 492 S CB -0.408 62.782 63.200 -0.016 0.000 0.844 492 S HN 0.671 nan 8.310 nan 0.000 0.459 493 E N 0.855 121.037 120.200 -0.031 0.000 2.072 493 E HA -0.089 4.232 4.350 -0.048 0.000 0.191 493 E C 2.413 178.993 176.600 -0.034 0.000 0.985 493 E CA 0.743 57.123 56.400 -0.034 0.000 0.801 493 E CB -0.090 29.592 29.700 -0.031 0.000 0.750 493 E HN 0.380 nan 8.360 nan 0.000 0.452 494 R N 0.750 121.230 120.500 -0.032 0.000 2.081 494 R HA -0.133 4.178 4.340 -0.048 0.000 0.235 494 R C 2.266 178.556 176.300 -0.018 0.000 1.131 494 R CA 1.022 57.105 56.100 -0.028 0.000 0.960 494 R CB -0.136 30.143 30.300 -0.036 0.000 0.856 494 R HN 0.123 nan 8.270 nan 0.000 0.436 495 E N 0.903 121.096 120.200 -0.011 0.000 2.058 495 E HA -0.210 4.111 4.350 -0.048 0.000 0.194 495 E C 2.016 178.575 176.600 -0.067 0.000 0.997 495 E CA 1.006 57.430 56.400 0.040 0.000 0.801 495 E CB -0.291 29.464 29.700 0.091 0.000 0.746 495 E HN 0.144 nan 8.360 nan 0.000 0.450 496 L N 1.138 122.307 121.223 -0.090 0.000 2.017 496 L HA -0.162 4.149 4.340 -0.048 0.000 0.208 496 L C 2.181 178.968 176.870 -0.138 0.000 1.073 496 L CA 1.390 56.142 54.840 -0.146 0.000 0.745 496 L CB -0.532 41.472 42.059 -0.091 0.000 0.894 496 L HN 0.043 nan 8.230 nan 0.000 0.432 497 I N 0.169 120.691 120.570 -0.081 0.000 2.163 497 I HA -0.287 3.854 4.170 -0.048 0.000 0.243 497 I C 2.684 178.765 176.117 -0.060 0.000 1.085 497 I CA 1.575 62.839 61.300 -0.060 0.000 1.347 497 I CB -1.963 36.017 38.000 -0.034 0.000 1.044 497 I HN 0.389 nan 8.210 nan 0.000 0.408 498 A N 0.859 123.654 122.820 -0.042 0.000 1.898 498 A HA -0.084 4.208 4.320 -0.048 0.000 0.216 498 A C 2.596 180.154 177.584 -0.043 0.000 1.181 498 A CA 1.960 54.002 52.037 0.008 0.000 0.620 498 A CB -0.813 18.245 19.000 0.097 0.000 0.819 498 A HN 0.415 nan 8.150 nan 0.000 0.442 499 A N -0.092 122.562 122.820 -0.277 0.000 1.908 499 A HA -0.203 4.088 4.320 -0.048 0.000 0.218 499 A C 1.921 179.348 177.584 -0.261 0.000 1.181 499 A CA 1.760 53.442 52.037 -0.592 0.000 0.627 499 A CB -0.566 17.603 19.000 -1.385 0.000 0.818 499 A HN 0.651 nan 8.150 nan 0.000 0.445 500 E N -0.333 119.751 120.200 -0.194 0.000 2.072 500 E HA -0.084 4.237 4.350 -0.048 0.000 0.191 500 E C 2.326 178.892 176.600 -0.057 0.000 0.985 500 E CA 0.904 57.238 56.400 -0.109 0.000 0.801 500 E CB -0.295 29.352 29.700 -0.088 0.000 0.750 500 E HN 0.620 nan 8.360 nan 0.000 0.452 501 A N 1.350 124.145 122.820 -0.041 0.000 1.933 501 A HA -0.247 4.044 4.320 -0.048 0.000 0.218 501 A C 2.058 179.646 177.584 0.006 0.000 1.175 501 A CA 1.365 53.395 52.037 -0.011 0.000 0.628 501 A CB -0.388 18.611 19.000 -0.001 0.000 0.814 501 A HN 0.184 nan 8.150 nan 0.000 0.444 502 Q N -1.135 118.678 119.800 0.022 0.000 2.123 502 Q HA -0.150 4.161 4.340 -0.048 0.000 0.199 502 Q C 2.309 178.331 176.000 0.038 0.000 0.966 502 Q CA 1.392 57.227 55.803 0.053 0.000 0.845 502 Q CB -0.176 28.634 28.738 0.122 0.000 0.907 502 Q HN 0.717 nan 8.270 nan 0.000 0.439 503 R N 1.363 121.873 120.500 0.015 0.000 2.081 503 R HA -0.196 4.115 4.340 -0.048 0.000 0.235 503 R C 2.035 178.337 176.300 0.004 0.000 1.131 503 R CA 1.649 57.754 56.100 0.008 0.000 0.960 503 R CB -0.012 30.279 30.300 -0.015 0.000 0.856 503 R HN 0.239 nan 8.270 nan 0.000 0.436 504 E N -0.052 120.147 120.200 -0.002 0.000 2.085 504 E HA -0.183 4.138 4.350 -0.048 0.000 0.194 504 E C 1.890 178.494 176.600 0.006 0.000 0.994 504 E CA 1.843 58.243 56.400 -0.001 0.000 0.801 504 E CB -0.020 29.678 29.700 -0.003 0.000 0.743 504 E HN 0.353 nan 8.360 nan 0.000 0.453 505 V N -0.506 119.414 119.914 0.011 0.000 2.358 505 V HA -0.074 4.017 4.120 -0.048 0.000 0.246 505 V C 1.376 177.478 176.094 0.014 0.000 1.047 505 V CA 0.952 63.261 62.300 0.014 0.000 1.035 505 V CB -0.618 31.216 31.823 0.018 0.000 0.658 505 V HN 0.078 nan 8.190 nan 0.000 0.452 506 R N 0.866 121.377 120.500 0.017 0.000 2.783 506 R HA 0.503 4.814 4.340 -0.048 0.000 0.276 506 R C 0.810 177.115 176.300 0.009 0.000 1.223 506 R CA 0.441 56.551 56.100 0.016 0.000 1.173 506 R CB -0.591 29.723 30.300 0.022 0.000 1.157 506 R HN 0.852 nan 8.270 nan 0.000 0.600 507 G N 0.505 109.308 108.800 0.005 0.000 2.819 507 G HA2 -0.254 3.677 3.960 -0.048 0.000 0.682 507 G HA3 -0.254 3.677 3.960 -0.048 0.000 0.682 507 G C -1.059 173.839 174.900 -0.002 0.000 1.481 507 G CA -0.299 44.800 45.100 -0.003 0.000 0.904 507 G HN 0.634 nan 8.290 nan 0.000 0.563 508 N N -0.523 118.173 118.700 -0.008 0.000 2.480 508 N HA 0.365 5.076 4.740 -0.048 0.000 0.289 508 N C 0.753 176.262 175.510 -0.001 0.000 1.073 508 N CA -0.855 52.194 53.050 -0.002 0.000 0.885 508 N CB 1.518 40.004 38.487 -0.003 0.000 1.421 508 N HN 0.688 nan 8.380 nan 0.000 0.503 509 R N 2.784 123.288 120.500 0.007 0.000 2.343 509 R HA 0.126 4.437 4.340 -0.048 0.000 0.202 509 R C 0.971 177.282 176.300 0.018 0.000 1.023 509 R CA 0.669 56.774 56.100 0.009 0.000 1.084 509 R CB -0.237 30.069 30.300 0.010 0.000 0.956 509 R HN 0.644 nan 8.270 nan 0.000 0.478 510 A N 0.365 123.199 122.820 0.024 0.000 2.070 510 A HA -0.135 4.156 4.320 -0.048 0.000 0.220 510 A C 2.241 179.854 177.584 0.048 0.000 1.159 510 A CA 1.433 53.500 52.037 0.049 0.000 0.656 510 A CB -0.398 18.640 19.000 0.064 0.000 0.800 510 A HN 0.496 nan 8.150 nan 0.000 0.453 511 A N -0.139 122.692 122.820 0.019 0.000 1.940 511 A HA -0.178 4.113 4.320 -0.048 0.000 0.219 511 A C 1.910 179.503 177.584 0.015 0.000 1.176 511 A CA 1.774 53.820 52.037 0.014 0.000 0.631 511 A CB -0.352 18.642 19.000 -0.009 0.000 0.814 511 A HN 0.469 nan 8.150 nan 0.000 0.446 512 E N -0.126 120.082 120.200 0.013 0.000 2.072 512 E HA -0.149 4.172 4.350 -0.048 0.000 0.191 512 E C 1.875 178.477 176.600 0.004 0.000 0.985 512 E CA 0.935 57.339 56.400 0.007 0.000 0.801 512 E CB -0.395 29.310 29.700 0.008 0.000 0.750 512 E HN 0.657 nan 8.360 nan 0.000 0.452 513 E N 0.597 120.812 120.200 0.024 0.000 2.204 513 E HA -0.089 4.232 4.350 -0.048 0.000 0.194 513 E C 2.181 178.774 176.600 -0.011 0.000 0.989 513 E CA 0.229 56.651 56.400 0.038 0.000 0.824 513 E CB -0.031 29.724 29.700 0.093 0.000 0.756 513 E HN 0.261 nan 8.360 nan 0.000 0.477 514 L N 0.386 121.591 121.223 -0.030 0.000 2.141 514 L HA -0.141 4.170 4.340 -0.048 0.000 0.209 514 L C 2.131 178.886 176.870 -0.193 0.000 1.094 514 L CA 0.980 55.728 54.840 -0.153 0.000 0.763 514 L CB -0.120 41.923 42.059 -0.026 0.000 0.908 514 L HN -0.042 nan 8.230 nan 0.000 0.437 515 K N -0.214 120.123 120.400 -0.105 0.000 2.555 515 K HA -0.013 4.278 4.320 -0.048 0.000 0.193 515 K C 0.952 177.489 176.600 -0.106 0.000 1.032 515 K CA 0.305 56.535 56.287 -0.096 0.000 1.004 515 K CB 0.215 32.684 32.500 -0.052 0.000 0.804 515 K HN 0.155 nan 8.250 nan 0.000 0.496 516 R N -0.322 120.097 120.500 -0.134 0.000 2.565 516 R HA 0.073 4.385 4.340 -0.048 0.000 0.347 516 R C 1.328 177.525 176.300 -0.171 0.000 1.010 516 R CA 0.216 56.251 56.100 -0.108 0.000 1.126 516 R CB 0.690 30.959 30.300 -0.051 0.000 1.331 516 R HN 0.119 nan 8.270 nan 0.000 0.552 517 S N -1.095 114.389 115.700 -0.360 0.000 2.501 517 S HA 0.087 4.528 4.470 -0.048 0.000 0.220 517 S C 1.470 175.909 174.600 -0.268 0.000 0.997 517 S CA 0.698 58.550 58.200 -0.580 0.000 0.919 517 S CB 0.315 62.726 63.200 -1.314 0.000 0.778 517 S HN 0.397 nan 8.310 nan 0.000 0.523 518 G N 1.274 109.959 108.800 -0.191 0.000 2.179 518 G HA2 -0.244 3.687 3.960 -0.048 0.000 0.260 518 G HA3 -0.244 3.687 3.960 -0.048 0.000 0.260 518 G C 0.049 174.875 174.900 -0.124 0.000 0.977 518 G CA 0.199 45.229 45.100 -0.118 0.000 0.641 518 G HN 0.608 nan 8.290 nan 0.000 0.533 519 I N 2.274 122.738 120.570 -0.177 0.000 2.517 519 I HA 0.415 4.556 4.170 -0.048 0.000 0.285 519 I C 1.463 177.490 176.117 -0.150 0.000 1.106 519 I CA 0.341 61.547 61.300 -0.156 0.000 1.402 519 I CB 0.658 38.544 38.000 -0.189 0.000 1.399 519 I HN 0.166 nan 8.210 nan 0.000 0.535 520 G N 3.437 112.160 108.800 -0.128 0.000 2.537 520 G HA2 0.466 4.397 3.960 -0.048 0.000 0.273 520 G HA3 0.466 4.397 3.960 -0.048 0.000 0.273 520 G C 0.801 175.589 174.900 -0.188 0.000 1.189 520 G CA 0.061 45.075 45.100 -0.142 0.000 0.881 520 G HN 1.056 nan 8.290 nan 0.000 0.535 521 G N -1.143 107.492 108.800 -0.275 0.000 2.132 521 G HA2 -0.233 3.698 3.960 -0.048 0.000 0.234 521 G HA3 -0.233 3.698 3.960 -0.048 0.000 0.234 521 G C 0.198 174.750 174.900 -0.581 0.000 0.989 521 G CA 0.269 45.124 45.100 -0.409 0.000 0.676 521 G HN 0.743 nan 8.290 nan 0.000 0.522 522 I N 0.545 120.829 120.570 -0.476 0.000 2.312 522 I HA 0.399 4.540 4.170 -0.048 0.000 0.290 522 I C 1.155 177.059 176.117 -0.355 0.000 1.008 522 I CA -1.049 60.057 61.300 -0.323 0.000 1.226 522 I CB 0.869 38.790 38.000 -0.131 0.000 1.371 522 I HN 0.041 nan 8.210 nan 0.000 0.468 523 Y N 4.616 124.937 120.300 0.034 0.000 2.436 523 Y HA 0.355 4.877 4.550 -0.046 0.000 0.288 523 Y C 1.518 177.433 175.900 0.026 0.000 1.112 523 Y CA 0.498 58.615 58.100 0.028 0.000 1.220 523 Y CB 0.083 38.562 38.460 0.031 0.000 1.073 523 Y HN 0.719 nan 8.280 nan 0.000 0.552 524 G N -0.438 108.453 108.800 0.152 0.000 2.343 524 G HA2 0.086 4.017 3.960 -0.048 0.000 0.465 524 G HA3 0.086 4.017 3.960 -0.048 0.000 0.465 524 G C -0.598 174.350 174.900 0.079 0.000 1.282 524 G CA -0.724 44.431 45.100 0.092 0.000 0.996 524 G HN 0.220 nan 8.290 nan 0.000 0.521 525 T N -0.787 113.793 114.554 0.043 0.000 2.899 525 T HA 0.543 4.864 4.350 -0.048 0.000 0.295 525 T C 1.915 176.634 174.700 0.033 0.000 1.033 525 T CA 0.040 62.154 62.100 0.023 0.000 1.084 525 T CB 1.227 70.096 68.868 0.002 0.000 0.979 525 T HN 0.768 nan 8.240 nan 0.000 0.532 526 L N 1.453 122.691 121.223 0.026 0.000 2.079 526 L HA -0.089 4.222 4.340 -0.048 0.000 0.210 526 L C 3.115 179.994 176.870 0.015 0.000 1.081 526 L CA 1.586 56.439 54.840 0.021 0.000 0.752 526 L CB -0.967 41.101 42.059 0.015 0.000 0.896 526 L HN 0.974 nan 8.230 nan 0.000 0.433 527 A N -0.172 122.654 122.820 0.010 0.000 2.024 527 A HA -0.220 4.071 4.320 -0.048 0.000 0.220 527 A C 2.043 179.636 177.584 0.015 0.000 1.164 527 A CA 1.678 53.719 52.037 0.007 0.000 0.643 527 A CB -0.345 18.654 19.000 -0.001 0.000 0.806 527 A HN 0.513 nan 8.150 nan 0.000 0.451 528 E N -0.976 119.238 120.200 0.023 0.000 2.442 528 E HA 0.166 4.487 4.350 -0.048 0.000 0.195 528 E C 1.075 177.699 176.600 0.041 0.000 1.030 528 E CA 0.195 56.612 56.400 0.029 0.000 0.869 528 E CB 0.097 29.816 29.700 0.032 0.000 0.857 528 E HN 0.612 nan 8.360 nan 0.000 0.505 529 L N 0.298 121.549 121.223 0.046 0.000 2.731 529 L HA 0.320 4.631 4.340 -0.048 0.000 0.240 529 L C 0.359 177.277 176.870 0.079 0.000 1.120 529 L CA -0.018 54.859 54.840 0.062 0.000 0.913 529 L CB 0.768 42.864 42.059 0.062 0.000 1.213 529 L HN -0.006 nan 8.230 nan 0.000 0.515 530 I N 0.452 121.059 120.570 0.062 0.000 2.474 530 I HA 0.283 4.424 4.170 -0.048 0.000 0.294 530 I C -0.312 175.844 176.117 0.064 0.000 1.005 530 I CA -0.457 60.891 61.300 0.080 0.000 1.113 530 I CB 2.217 40.241 38.000 0.039 0.000 1.289 530 I HN -0.070 nan 8.210 nan 0.000 0.436 531 K N 5.539 125.986 120.400 0.077 0.000 2.324 531 K HA 0.594 4.885 4.320 -0.048 0.000 0.253 531 K C -1.386 175.249 176.600 0.059 0.000 0.932 531 K CA -0.585 55.734 56.287 0.054 0.000 0.799 531 K CB 2.110 34.636 32.500 0.043 0.000 1.154 531 K HN 0.370 nan 8.250 nan 0.000 0.425 532 V N 5.311 125.254 119.914 0.049 0.000 2.488 532 V HA 0.104 4.196 4.120 -0.048 0.000 0.277 532 V C 0.970 177.101 176.094 0.063 0.000 1.046 532 V CA -0.157 62.180 62.300 0.062 0.000 0.986 532 V CB 1.243 33.102 31.823 0.061 0.000 0.989 532 V HN 0.874 nan 8.190 nan 0.000 0.475 533 K N 1.868 122.314 120.400 0.077 0.000 2.228 533 K HA 0.033 4.324 4.320 -0.048 0.000 0.202 533 K C 0.206 176.854 176.600 0.079 0.000 1.051 533 K CA 0.711 57.038 56.287 0.066 0.000 0.960 533 K CB 0.218 32.755 32.500 0.060 0.000 0.743 533 K HN 0.704 nan 8.250 nan 0.000 0.458 534 D N 0.019 120.492 120.400 0.121 0.000 2.855 534 D HA 0.024 4.635 4.640 -0.048 0.000 0.241 534 D C -0.068 176.266 176.300 0.056 0.000 1.277 534 D CA -0.270 53.793 54.000 0.104 0.000 0.918 534 D CB 1.635 42.551 40.800 0.194 0.000 1.462 534 D HN -0.034 nan 8.370 nan 0.000 0.559 535 E N 2.607 122.803 120.200 -0.008 0.000 2.209 535 E HA -0.219 4.102 4.350 -0.048 0.000 0.196 535 E C 1.562 178.101 176.600 -0.102 0.000 0.993 535 E CA 1.247 57.626 56.400 -0.036 0.000 0.819 535 E CB 0.167 29.844 29.700 -0.038 0.000 0.745 535 E HN 0.540 nan 8.360 nan 0.000 0.477 536 A N -0.055 122.631 122.820 -0.223 0.000 2.024 536 A HA -0.173 4.118 4.320 -0.048 0.000 0.220 536 A C 1.064 178.352 177.584 -0.494 0.000 1.164 536 A CA 1.206 52.989 52.037 -0.423 0.000 0.643 536 A CB -0.425 18.185 19.000 -0.651 0.000 0.806 536 A HN 0.412 nan 8.150 nan 0.000 0.451 537 Y N -1.453 118.848 120.300 0.001 0.000 2.507 537 Y HA 0.482 5.032 4.550 -0.001 0.000 0.254 537 Y C 2.208 178.106 175.900 -0.004 0.000 1.171 537 Y CA -0.460 57.642 58.100 0.003 0.000 1.238 537 Y CB -0.522 37.941 38.460 0.006 0.000 1.148 537 Y HN 0.267 nan 8.280 nan 0.000 0.525 538 A N 0.330 123.191 122.820 0.068 0.000 1.908 538 A HA -0.196 4.095 4.320 -0.048 0.000 0.218 538 A C 2.122 179.714 177.584 0.013 0.000 1.181 538 A CA 1.817 53.874 52.037 0.034 0.000 0.627 538 A CB -0.711 18.287 19.000 -0.003 0.000 0.818 538 A HN 0.423 nan 8.150 nan 0.000 0.445 539 L N -0.379 120.847 121.223 0.005 0.000 2.056 539 L HA 0.023 4.335 4.340 -0.048 0.000 0.207 539 L C 2.682 179.569 176.870 0.029 0.000 1.078 539 L CA 2.119 56.952 54.840 -0.012 0.000 0.749 539 L CB -0.886 41.171 42.059 -0.003 0.000 0.901 539 L HN 0.337 nan 8.230 nan 0.000 0.433 540 A N -0.188 122.681 122.820 0.081 0.000 1.908 540 A HA -0.194 4.097 4.320 -0.048 0.000 0.218 540 A C 2.147 179.772 177.584 0.067 0.000 1.181 540 A CA 2.072 54.171 52.037 0.103 0.000 0.627 540 A CB -0.769 18.331 19.000 0.166 0.000 0.818 540 A HN 0.445 nan 8.150 nan 0.000 0.445 541 I N -0.302 120.304 120.570 0.060 0.000 2.286 541 I HA -0.146 3.995 4.170 -0.048 0.000 0.245 541 I C 2.395 178.512 176.117 0.000 0.000 1.104 541 I CA 1.757 63.072 61.300 0.026 0.000 1.397 541 I CB -1.366 36.655 38.000 0.035 0.000 1.072 541 I HN 0.489 nan 8.210 nan 0.000 0.417 542 E N 1.495 121.685 120.200 -0.017 0.000 2.058 542 E HA -0.177 4.144 4.350 -0.048 0.000 0.194 542 E C 2.207 178.782 176.600 -0.041 0.000 0.997 542 E CA 1.742 58.108 56.400 -0.056 0.000 0.801 542 E CB -0.310 29.318 29.700 -0.120 0.000 0.746 542 E HN 0.221 nan 8.360 nan 0.000 0.450 543 V N 0.775 120.683 119.914 -0.009 0.000 2.358 543 V HA -0.220 3.871 4.120 -0.048 0.000 0.246 543 V C 2.408 178.535 176.094 0.054 0.000 1.047 543 V CA 1.882 64.224 62.300 0.071 0.000 1.035 543 V CB -0.961 30.951 31.823 0.148 0.000 0.658 543 V HN 0.484 nan 8.190 nan 0.000 0.452 544 A N -0.825 122.013 122.820 0.030 0.000 1.969 544 A HA -0.071 4.220 4.320 -0.048 0.000 0.218 544 A C 2.232 179.800 177.584 -0.028 0.000 1.169 544 A CA 1.366 53.406 52.037 0.005 0.000 0.635 544 A CB -0.392 18.606 19.000 -0.004 0.000 0.810 544 A HN 0.481 nan 8.150 nan 0.000 0.445 545 L N -1.403 119.803 121.223 -0.028 0.000 2.072 545 L HA 0.062 4.373 4.340 -0.048 0.000 0.205 545 L C 2.075 178.930 176.870 -0.025 0.000 1.079 545 L CA 0.823 55.638 54.840 -0.041 0.000 0.752 545 L CB -0.931 41.108 42.059 -0.033 0.000 0.906 545 L HN 0.628 nan 8.230 nan 0.000 0.436 546 G N 1.164 109.963 108.800 -0.002 0.000 2.634 546 G HA2 -0.501 3.430 3.960 -0.048 0.000 0.309 546 G HA3 -0.501 3.430 3.960 -0.048 0.000 0.309 546 G C 0.540 175.446 174.900 0.010 0.000 1.265 546 G CA 0.841 45.952 45.100 0.020 0.000 0.998 546 G HN 0.578 nan 8.290 nan 0.000 0.551 547 N N 0.905 119.614 118.700 0.015 0.000 2.453 547 N HA -0.044 4.667 4.740 -0.048 0.000 0.183 547 N C 1.860 177.375 175.510 0.009 0.000 1.041 547 N CA 1.878 54.936 53.050 0.012 0.000 0.900 547 N CB -0.261 38.236 38.487 0.016 0.000 0.961 547 N HN 0.642 nan 8.380 nan 0.000 0.443 548 R N 0.198 120.703 120.500 0.008 0.000 2.193 548 R HA 0.072 4.383 4.340 -0.048 0.000 0.229 548 R C 1.958 178.267 176.300 0.015 0.000 1.110 548 R CA 0.995 57.111 56.100 0.026 0.000 0.988 548 R CB -0.678 29.622 30.300 0.000 0.000 0.871 548 R HN 0.446 nan 8.270 nan 0.000 0.458 549 A N 1.723 124.542 122.820 -0.002 0.000 2.032 549 A HA -0.178 4.113 4.320 -0.048 0.000 0.221 549 A C 1.300 178.880 177.584 -0.007 0.000 1.165 549 A CA 1.734 53.768 52.037 -0.006 0.000 0.645 549 A CB -0.182 18.810 19.000 -0.013 0.000 0.807 549 A HN 0.198 nan 8.150 nan 0.000 0.453 550 D N -0.215 120.178 120.400 -0.013 0.000 2.339 550 D HA 0.026 4.637 4.640 -0.048 0.000 0.217 550 D C -0.006 176.260 176.300 -0.057 0.000 1.050 550 D CA -0.059 53.923 54.000 -0.030 0.000 0.856 550 D CB -0.340 40.441 40.800 -0.032 0.000 0.922 550 D HN 0.564 nan 8.370 nan 0.000 0.518 551 N N 0.587 119.265 118.700 -0.037 0.000 2.492 551 N HA 0.136 4.847 4.740 -0.048 0.000 0.260 551 N C -0.480 174.993 175.510 -0.063 0.000 1.215 551 N CA -0.087 52.925 53.050 -0.063 0.000 0.923 551 N CB 1.664 40.163 38.487 0.021 0.000 1.092 551 N HN -0.215 nan 8.380 nan 0.000 0.448 552 V N 2.898 122.733 119.914 -0.132 0.000 2.370 552 V HA 0.162 4.253 4.120 -0.048 0.000 0.279 552 V C 0.245 176.398 176.094 0.099 0.000 1.029 552 V CA -0.731 61.547 62.300 -0.036 0.000 0.870 552 V CB 1.519 33.282 31.823 -0.100 0.000 0.984 552 V HN 0.340 nan 8.190 nan 0.000 0.451 553 V N 6.744 126.742 119.914 0.140 0.000 2.488 553 V HA 0.428 4.519 4.120 -0.048 0.000 0.277 553 V C 0.206 176.488 176.094 0.313 0.000 1.046 553 V CA -0.017 62.403 62.300 0.199 0.000 0.986 553 V CB 1.307 33.236 31.823 0.176 0.000 0.989 553 V HN 0.765 nan 8.190 nan 0.000 0.475 554 V N 2.034 122.119 119.914 0.286 0.000 3.102 554 V HA 0.647 4.738 4.120 -0.048 0.000 0.312 554 V C 0.811 177.069 176.094 0.273 0.000 1.135 554 V CA -0.603 61.827 62.300 0.215 0.000 1.022 554 V CB 2.026 33.907 31.823 0.095 0.000 1.056 554 V HN 0.608 nan 8.190 nan 0.000 0.436 555 E N 1.710 122.029 120.200 0.199 0.000 2.031 555 E HA -0.043 4.278 4.350 -0.048 0.000 0.193 555 E C 0.397 177.064 176.600 0.111 0.000 0.994 555 E CA 2.354 58.898 56.400 0.240 0.000 0.800 555 E CB 0.028 29.799 29.700 0.117 0.000 0.752 555 E HN 1.096 nan 8.360 nan 0.000 0.447 556 D N -2.562 117.864 120.400 0.043 0.000 2.768 556 D HA -0.004 4.607 4.640 -0.048 0.000 0.327 556 D C 0.462 176.749 176.300 -0.021 0.000 1.302 556 D CA -0.200 53.807 54.000 0.013 0.000 0.897 556 D CB -0.131 40.672 40.800 0.006 0.000 1.420 556 D HN -0.022 nan 8.370 nan 0.000 0.494 557 E N 0.265 120.449 120.200 -0.027 0.000 2.268 557 E HA -0.093 4.228 4.350 -0.048 0.000 0.195 557 E C 1.548 178.105 176.600 -0.072 0.000 0.995 557 E CA 0.797 57.169 56.400 -0.046 0.000 0.836 557 E CB -0.315 29.366 29.700 -0.032 0.000 0.763 557 E HN 0.617 nan 8.360 nan 0.000 0.491 558 L N 0.710 121.897 121.223 -0.061 0.000 2.072 558 L HA -0.103 4.208 4.340 -0.048 0.000 0.205 558 L C 2.721 179.528 176.870 -0.105 0.000 1.079 558 L CA 0.784 55.582 54.840 -0.069 0.000 0.752 558 L CB -0.429 41.601 42.059 -0.048 0.000 0.906 558 L HN -0.029 nan 8.230 nan 0.000 0.436 559 V N 0.343 120.190 119.914 -0.113 0.000 2.343 559 V HA -0.294 3.797 4.120 -0.048 0.000 0.247 559 V C 2.800 178.726 176.094 -0.280 0.000 1.051 559 V CA 1.828 64.032 62.300 -0.159 0.000 1.036 559 V CB -0.935 30.809 31.823 -0.131 0.000 0.654 559 V HN 0.473 nan 8.190 nan 0.000 0.451 560 A N -0.356 122.277 122.820 -0.311 0.000 1.877 560 A HA -0.198 4.093 4.320 -0.048 0.000 0.216 560 A C 2.212 179.489 177.584 -0.512 0.000 1.186 560 A CA 1.654 53.332 52.037 -0.598 0.000 0.620 560 A CB -0.441 18.366 19.000 -0.323 0.000 0.822 560 A HN 0.506 nan 8.150 nan 0.000 0.443 561 E N 0.296 120.344 120.200 -0.255 0.000 2.077 561 E HA -0.177 4.144 4.350 -0.048 0.000 0.193 561 E C 1.966 178.481 176.600 -0.141 0.000 0.989 561 E CA 1.363 57.668 56.400 -0.159 0.000 0.800 561 E CB -0.336 29.309 29.700 -0.091 0.000 0.746 561 E HN 0.665 nan 8.360 nan 0.000 0.452 562 K N 0.494 120.806 120.400 -0.147 0.000 2.057 562 K HA -0.046 4.245 4.320 -0.048 0.000 0.207 562 K C 2.173 178.723 176.600 -0.084 0.000 1.049 562 K CA 1.144 57.377 56.287 -0.091 0.000 0.931 562 K CB -0.134 32.313 32.500 -0.087 0.000 0.714 562 K HN 0.047 nan 8.250 nan 0.000 0.440 563 A N 1.386 124.075 122.820 -0.218 0.000 1.933 563 A HA -0.134 4.157 4.320 -0.048 0.000 0.218 563 A C 2.083 179.650 177.584 -0.028 0.000 1.175 563 A CA 1.239 53.169 52.037 -0.180 0.000 0.628 563 A CB -0.562 18.171 19.000 -0.446 0.000 0.814 563 A HN 0.181 nan 8.150 nan 0.000 0.444 564 I N -0.601 119.884 120.570 -0.142 0.000 2.315 564 I HA -0.256 3.885 4.170 -0.048 0.000 0.248 564 I C 2.411 178.574 176.117 0.077 0.000 1.117 564 I CA 1.384 62.709 61.300 0.041 0.000 1.404 564 I CB -0.253 37.754 38.000 0.011 0.000 1.071 564 I HN 0.292 nan 8.210 nan 0.000 0.419 565 K N -0.020 120.409 120.400 0.048 0.000 2.097 565 K HA -0.232 4.059 4.320 -0.048 0.000 0.206 565 K C 2.190 178.861 176.600 0.119 0.000 1.049 565 K CA 1.634 57.958 56.287 0.063 0.000 0.933 565 K CB -0.305 32.222 32.500 0.044 0.000 0.717 565 K HN 0.275 nan 8.250 nan 0.000 0.442 566 Y N 1.746 122.080 120.300 0.057 0.000 2.200 566 Y HA -0.170 4.351 4.550 -0.048 0.000 0.290 566 Y C 1.863 177.873 175.900 0.183 0.000 1.137 566 Y CA 1.243 59.428 58.100 0.140 0.000 1.163 566 Y CB -0.122 38.389 38.460 0.085 0.000 0.988 566 Y HN -0.071 nan 8.280 nan 0.000 0.518 567 L N 0.066 121.462 121.223 0.288 0.000 2.042 567 L HA -0.282 4.029 4.340 -0.048 0.000 0.210 567 L C 2.377 179.299 176.870 0.088 0.000 1.076 567 L CA 1.828 56.788 54.840 0.200 0.000 0.749 567 L CB -0.548 41.645 42.059 0.222 0.000 0.893 567 L HN 0.197 nan 8.230 nan 0.000 0.432 568 K N -0.289 120.148 120.400 0.063 0.000 2.025 568 K HA -0.208 4.083 4.320 -0.048 0.000 0.207 568 K C 2.082 178.652 176.600 -0.050 0.000 1.049 568 K CA 1.288 57.583 56.287 0.014 0.000 0.933 568 K CB -0.076 32.433 32.500 0.014 0.000 0.714 568 K HN 0.064 nan 8.250 nan 0.000 0.438 569 E N 0.626 120.765 120.200 -0.102 0.000 2.110 569 E HA -0.171 4.150 4.350 -0.048 0.000 0.193 569 E C 0.987 177.352 176.600 -0.391 0.000 0.988 569 E CA 1.601 57.849 56.400 -0.254 0.000 0.804 569 E CB 0.018 29.519 29.700 -0.333 0.000 0.745 569 E HN 0.390 nan 8.360 nan 0.000 0.458 570 H N -0.434 118.490 119.070 -0.243 0.000 2.529 570 H HA 0.334 4.861 4.556 -0.048 0.000 0.277 570 H C -0.362 174.899 175.328 -0.112 0.000 1.004 570 H CA 0.238 56.149 56.048 -0.229 0.000 1.167 570 H CB 0.258 29.774 29.762 -0.410 0.000 1.445 570 H HN -0.002 nan 8.280 nan 0.000 0.554 571 K N 0.737 121.134 120.400 -0.005 0.000 3.257 571 K HA -0.186 4.105 4.320 -0.048 0.000 0.270 571 K C -0.385 176.237 176.600 0.038 0.000 0.984 571 K CA 0.181 56.474 56.287 0.010 0.000 0.739 571 K CB -1.470 31.027 32.500 -0.005 0.000 1.351 571 K HN 0.420 nan 8.250 nan 0.000 0.463 572 L N -0.103 121.156 121.223 0.060 0.000 2.818 572 L HA 0.171 4.482 4.340 -0.048 0.000 0.243 572 L C 1.320 178.229 176.870 0.066 0.000 1.185 572 L CA 0.242 55.126 54.840 0.073 0.000 0.988 572 L CB 0.223 42.349 42.059 0.112 0.000 1.292 572 L HN 0.726 nan 8.230 nan 0.000 0.519 573 G N 1.193 110.025 108.800 0.053 0.000 2.553 573 G HA2 -0.249 3.682 3.960 -0.048 0.000 0.242 573 G HA3 -0.249 3.682 3.960 -0.048 0.000 0.242 573 G C -0.245 174.690 174.900 0.059 0.000 1.277 573 G CA -0.465 44.663 45.100 0.045 0.000 0.910 573 G HN 0.310 nan 8.290 nan 0.000 0.576 574 R N -0.988 119.537 120.500 0.041 0.000 2.711 574 R HA 0.803 5.114 4.340 -0.048 0.000 0.284 574 R C -0.318 175.975 176.300 -0.010 0.000 0.968 574 R CA -0.751 55.373 56.100 0.041 0.000 0.924 574 R CB 1.561 31.880 30.300 0.032 0.000 1.162 574 R HN 0.498 nan 8.270 nan 0.000 0.465 575 L N 0.213 121.404 121.223 -0.053 0.000 2.376 575 L HA 0.522 4.833 4.340 -0.048 0.000 0.258 575 L C -0.567 176.075 176.870 -0.379 0.000 1.013 575 L CA -0.933 53.731 54.840 -0.294 0.000 0.822 575 L CB 2.799 44.511 42.059 -0.577 0.000 1.388 575 L HN 0.549 nan 8.230 nan 0.000 0.413 576 T N 1.195 115.501 114.554 -0.414 0.000 2.767 576 T HA 0.597 4.918 4.350 -0.048 0.000 0.284 576 T C -0.775 173.669 174.700 -0.427 0.000 0.973 576 T CA -0.171 61.771 62.100 -0.263 0.000 0.996 576 T CB 0.383 69.193 68.868 -0.098 0.000 0.927 576 T HN 0.092 nan 8.240 nan 0.000 0.456 577 F N 2.400 122.346 119.950 -0.006 0.000 2.450 577 F HA 0.544 5.042 4.527 -0.048 0.000 0.332 577 F C 0.113 175.880 175.800 -0.054 0.000 1.093 577 F CA -1.262 56.729 58.000 -0.015 0.000 1.003 577 F CB 1.216 40.209 39.000 -0.012 0.000 1.151 577 F HN 0.223 nan 8.300 nan 0.000 0.474 578 L N 4.968 126.261 121.223 0.117 0.000 2.313 578 L HA 0.410 4.721 4.340 -0.048 0.000 0.273 578 L C -2.665 174.224 176.870 0.031 0.000 1.028 578 L CA -1.992 52.837 54.840 -0.018 0.000 0.871 578 L CB 1.028 43.053 42.059 -0.057 0.000 1.242 578 L HN 0.280 nan 8.230 nan 0.000 0.434 579 P HA 0.204 nan 4.420 nan 0.000 0.287 579 P C 0.863 178.167 177.300 0.007 0.000 1.294 579 P CA -0.377 62.738 63.100 0.026 0.000 0.776 579 P CB 1.201 32.901 31.700 0.001 0.000 0.889 580 L N 2.370 123.619 121.223 0.044 0.000 2.127 580 L HA -0.197 4.114 4.340 -0.048 0.000 0.211 580 L C 1.976 178.852 176.870 0.009 0.000 1.089 580 L CA 1.436 56.288 54.840 0.021 0.000 0.757 580 L CB -0.635 41.441 42.059 0.028 0.000 0.899 580 L HN 0.461 nan 8.230 nan 0.000 0.434 581 N N -0.871 117.838 118.700 0.015 0.000 2.463 581 N HA -0.123 4.588 4.740 -0.048 0.000 0.181 581 N C 1.369 176.877 175.510 -0.003 0.000 1.078 581 N CA 0.741 53.797 53.050 0.009 0.000 0.902 581 N CB 0.051 38.545 38.487 0.013 0.000 0.970 581 N HN 0.264 nan 8.380 nan 0.000 0.451 582 K N -0.127 120.263 120.400 -0.017 0.000 2.367 582 K HA 0.200 4.491 4.320 -0.048 0.000 0.198 582 K C 0.316 176.884 176.600 -0.053 0.000 1.132 582 K CA -0.530 55.740 56.287 -0.029 0.000 0.941 582 K CB 0.322 32.800 32.500 -0.035 0.000 1.052 582 K HN 0.111 nan 8.250 nan 0.000 0.507 583 I N 2.974 123.492 120.570 -0.085 0.000 2.618 583 I HA -0.077 4.064 4.170 -0.048 0.000 0.284 583 I C -0.275 175.800 176.117 -0.070 0.000 1.146 583 I CA 0.305 61.506 61.300 -0.164 0.000 1.425 583 I CB 0.272 38.121 38.000 -0.252 0.000 1.383 583 I HN -0.073 nan 8.210 nan 0.000 0.562 584 K N 8.836 129.214 120.400 -0.036 0.000 2.262 584 K HA 0.378 4.669 4.320 -0.048 0.000 0.282 584 K C -2.329 174.335 176.600 0.106 0.000 1.066 584 K CA -1.515 54.803 56.287 0.052 0.000 0.901 584 K CB 0.579 33.117 32.500 0.064 0.000 1.089 584 K HN 0.365 nan 8.250 nan 0.000 0.476 585 P HA 0.033 nan 4.420 nan 0.000 0.269 585 P C -0.804 176.324 177.300 -0.286 0.000 1.209 585 P CA -0.084 62.963 63.100 -0.089 0.000 0.776 585 P CB 0.687 32.331 31.700 -0.095 0.000 0.876 586 K N 1.710 121.876 120.400 -0.390 0.000 2.185 586 K HA 0.578 4.869 4.320 -0.048 0.000 0.240 586 K C -0.527 175.656 176.600 -0.694 0.000 0.983 586 K CA -0.705 55.339 56.287 -0.405 0.000 0.873 586 K CB 1.102 33.483 32.500 -0.199 0.000 1.118 586 K HN 0.590 nan 8.250 nan 0.000 0.441 587 H N -1.260 117.805 119.070 -0.009 0.000 2.961 587 H HA 0.272 4.794 4.556 -0.057 0.000 0.371 587 H C -1.079 174.236 175.328 -0.021 0.000 1.190 587 H CA -0.945 55.096 56.048 -0.013 0.000 1.138 587 H CB 1.465 31.225 29.762 -0.003 0.000 1.816 587 H HN 0.103 nan 8.280 nan 0.000 0.551 588 V N 2.331 122.302 119.914 0.094 0.000 2.530 588 V HA 0.096 4.187 4.120 -0.048 0.000 0.282 588 V C -0.026 176.088 176.094 0.033 0.000 1.048 588 V CA -0.006 62.313 62.300 0.031 0.000 0.997 588 V CB 0.761 32.584 31.823 -0.000 0.000 0.987 588 V HN 0.945 nan 8.190 nan 0.000 0.477 589 D N 2.474 122.880 120.400 0.010 0.000 2.861 589 D HA 0.339 4.950 4.640 -0.048 0.000 0.357 589 D C -0.283 176.005 176.300 -0.020 0.000 1.250 589 D CA -0.147 53.854 54.000 0.002 0.000 0.802 589 D CB 0.898 41.706 40.800 0.013 0.000 1.141 589 D HN 0.592 nan 8.370 nan 0.000 0.489 590 S N -1.171 114.508 115.700 -0.036 0.000 2.643 590 S HA 0.465 4.906 4.470 -0.048 0.000 0.266 590 S C -0.355 174.205 174.600 -0.068 0.000 1.130 590 S CA -0.425 57.738 58.200 -0.061 0.000 0.817 590 S CB 0.859 63.997 63.200 -0.103 0.000 1.107 590 S HN 0.261 nan 8.310 nan 0.000 0.471 591 S N -0.204 115.448 115.700 -0.079 0.000 2.651 591 S HA 0.310 4.751 4.470 -0.048 0.000 0.246 591 S C 1.028 175.572 174.600 -0.093 0.000 1.039 591 S CA 0.064 58.224 58.200 -0.068 0.000 1.013 591 S CB 0.124 63.300 63.200 -0.041 0.000 0.861 591 S HN 0.703 nan 8.310 nan 0.000 0.485 592 V N 1.426 121.244 119.914 -0.160 0.000 2.490 592 V HA 0.209 4.300 4.120 -0.048 0.000 0.250 592 V C 1.602 177.626 176.094 -0.118 0.000 1.061 592 V CA 1.879 64.050 62.300 -0.215 0.000 1.064 592 V CB -0.635 30.926 31.823 -0.435 0.000 0.670 592 V HN 0.859 nan 8.190 nan 0.000 0.461 593 G N -1.485 107.259 108.800 -0.093 0.000 2.510 593 G HA2 0.407 4.338 3.960 -0.048 0.000 0.277 593 G HA3 0.407 4.338 3.960 -0.048 0.000 0.277 593 G C -1.887 172.977 174.900 -0.061 0.000 1.223 593 G CA -0.437 44.626 45.100 -0.061 0.000 0.887 593 G HN 0.003 nan 8.290 nan 0.000 0.485 594 L N 2.112 123.295 121.223 -0.067 0.000 2.260 594 L HA 0.608 4.919 4.340 -0.048 0.000 0.289 594 L C -2.252 174.552 176.870 -0.111 0.000 1.057 594 L CA -2.000 52.782 54.840 -0.096 0.000 0.811 594 L CB 0.885 42.858 42.059 -0.143 0.000 1.184 594 L HN 0.131 nan 8.230 nan 0.000 0.429 595 P HA 0.045 nan 4.420 nan 0.000 0.264 595 P C 0.059 177.297 177.300 -0.103 0.000 1.193 595 P CA 0.274 63.328 63.100 -0.077 0.000 0.763 595 P CB 0.907 32.579 31.700 -0.047 0.000 0.810 596 A N 4.395 127.158 122.820 -0.094 0.000 1.972 596 A HA -0.172 4.119 4.320 -0.048 0.000 0.219 596 A C 1.900 179.440 177.584 -0.073 0.000 1.169 596 A CA 2.122 54.097 52.037 -0.103 0.000 0.635 596 A CB -1.655 17.300 19.000 -0.075 0.000 0.810 596 A HN 0.511 nan 8.150 nan 0.000 0.446 597 V N -2.021 117.867 119.914 -0.042 0.000 2.720 597 V HA -0.198 3.893 4.120 -0.048 0.000 0.256 597 V C 1.450 177.572 176.094 0.047 0.000 1.082 597 V CA 2.343 64.655 62.300 0.020 0.000 1.101 597 V CB -0.900 30.946 31.823 0.040 0.000 0.693 597 V HN 0.374 nan 8.190 nan 0.000 0.479 598 D N 1.172 121.562 120.400 -0.018 0.000 2.310 598 D HA -0.046 4.566 4.640 -0.048 0.000 0.212 598 D C 1.782 178.056 176.300 -0.043 0.000 0.965 598 D CA 1.706 55.688 54.000 -0.030 0.000 0.879 598 D CB 0.109 40.870 40.800 -0.064 0.000 0.921 598 D HN 0.690 nan 8.370 nan 0.000 0.510 599 V N -1.103 118.768 119.914 -0.072 0.000 3.271 599 V HA 0.318 4.409 4.120 -0.048 0.000 0.327 599 V C 0.470 176.580 176.094 0.026 0.000 1.389 599 V CA -0.493 61.774 62.300 -0.056 0.000 1.156 599 V CB -1.038 30.660 31.823 -0.208 0.000 1.103 599 V HN 0.051 nan 8.190 nan 0.000 0.453 600 I N -2.717 117.888 120.570 0.058 0.000 3.002 600 I HA 0.801 4.942 4.170 -0.048 0.000 0.310 600 I C -0.785 175.411 176.117 0.133 0.000 1.087 600 I CA -0.954 60.410 61.300 0.106 0.000 1.017 600 I CB 2.482 40.559 38.000 0.129 0.000 1.226 600 I HN -0.024 nan 8.210 nan 0.000 0.443 601 E N 2.294 122.566 120.200 0.121 0.000 2.238 601 E HA 0.623 4.944 4.350 -0.048 0.000 0.267 601 E C -1.934 174.742 176.600 0.126 0.000 0.887 601 E CA -0.690 55.723 56.400 0.022 0.000 0.769 601 E CB 2.550 32.237 29.700 -0.022 0.000 1.187 601 E HN 0.648 nan 8.360 nan 0.000 0.416 602 Y N -1.417 118.878 120.300 -0.009 0.000 2.641 602 Y HA 0.328 4.842 4.550 -0.060 0.000 0.333 602 Y C -1.142 174.748 175.900 -0.018 0.000 1.174 602 Y CA -1.534 56.559 58.100 -0.012 0.000 1.057 602 Y CB 0.613 39.066 38.460 -0.012 0.000 1.322 602 Y HN 0.275 nan 8.280 nan 0.000 0.457 603 D N 1.647 122.109 120.400 0.104 0.000 2.390 603 D HA 0.029 4.640 4.640 -0.048 0.000 0.249 603 D C 0.959 177.304 176.300 0.076 0.000 1.144 603 D CA 0.387 54.398 54.000 0.019 0.000 0.880 603 D CB 1.880 42.690 40.800 0.017 0.000 1.182 603 D HN 0.810 nan 8.370 nan 0.000 0.451 604 Q N 3.996 123.783 119.800 -0.021 0.000 2.197 604 Q HA -0.227 4.084 4.340 -0.048 0.000 0.207 604 Q C 1.718 177.749 176.000 0.051 0.000 0.984 604 Q CA 1.850 57.671 55.803 0.030 0.000 0.869 604 Q CB -0.052 28.672 28.738 -0.023 0.000 0.906 604 Q HN 0.582 nan 8.270 nan 0.000 0.426 605 K N 0.149 120.545 120.400 -0.008 0.000 2.160 605 K HA -0.158 4.133 4.320 -0.048 0.000 0.206 605 K C 1.369 177.907 176.600 -0.103 0.000 1.047 605 K CA 1.596 57.840 56.287 -0.071 0.000 0.930 605 K CB -0.297 32.121 32.500 -0.137 0.000 0.720 605 K HN 0.583 nan 8.250 nan 0.000 0.450 606 I N -2.359 118.176 120.570 -0.057 0.000 3.891 606 I HA 0.153 4.294 4.170 -0.048 0.000 0.331 606 I C 1.359 177.468 176.117 -0.013 0.000 1.406 606 I CA -0.116 61.139 61.300 -0.076 0.000 1.139 606 I CB 0.225 38.174 38.000 -0.086 0.000 1.056 606 I HN 0.096 nan 8.210 nan 0.000 0.399 607 E N 2.136 122.375 120.200 0.065 0.000 2.130 607 E HA -0.274 4.047 4.350 -0.048 0.000 0.196 607 E C 1.416 178.002 176.600 -0.024 0.000 0.998 607 E CA 1.967 58.412 56.400 0.075 0.000 0.806 607 E CB 0.101 29.906 29.700 0.175 0.000 0.738 607 E HN 0.612 nan 8.360 nan 0.000 0.459 608 N N 0.182 118.882 118.700 -0.000 0.000 2.188 608 N HA -0.127 4.584 4.740 -0.048 0.000 0.184 608 N C 1.532 177.055 175.510 0.020 0.000 1.018 608 N CA 1.260 54.315 53.050 0.009 0.000 0.858 608 N CB -0.395 38.099 38.487 0.012 0.000 0.989 608 N HN 0.255 nan 8.380 nan 0.000 0.426 609 A N 0.504 123.326 122.820 0.003 0.000 1.897 609 A HA -0.013 4.278 4.320 -0.048 0.000 0.215 609 A C 2.456 180.071 177.584 0.052 0.000 1.181 609 A CA 0.981 53.050 52.037 0.054 0.000 0.620 609 A CB -0.612 18.402 19.000 0.024 0.000 0.821 609 A HN 0.088 nan 8.150 nan 0.000 0.443 610 V N 0.165 120.004 119.914 -0.124 0.000 2.358 610 V HA -0.232 3.859 4.120 -0.048 0.000 0.246 610 V C 2.386 178.340 176.094 -0.232 0.000 1.047 610 V CA 2.281 64.414 62.300 -0.278 0.000 1.035 610 V CB -0.598 30.781 31.823 -0.741 0.000 0.658 610 V HN 0.521 nan 8.190 nan 0.000 0.452 611 K N -0.643 119.647 120.400 -0.183 0.000 2.217 611 K HA -0.103 4.188 4.320 -0.048 0.000 0.202 611 K C 2.032 178.558 176.600 -0.122 0.000 1.051 611 K CA 1.302 57.496 56.287 -0.155 0.000 0.952 611 K CB -0.263 32.161 32.500 -0.127 0.000 0.736 611 K HN 0.501 nan 8.250 nan 0.000 0.453 612 F N 1.613 121.473 119.950 -0.151 0.000 2.126 612 F HA -0.204 4.296 4.527 -0.044 0.000 0.299 612 F C 1.994 177.735 175.800 -0.100 0.000 1.096 612 F CA 1.543 59.474 58.000 -0.115 0.000 1.255 612 F CB -0.329 38.624 39.000 -0.078 0.000 0.997 612 F HN -0.074 nan 8.300 nan 0.000 0.479 613 A N 0.092 122.630 122.820 -0.471 0.000 1.930 613 A HA 0.118 4.409 4.320 -0.048 0.000 0.215 613 A C 1.982 179.353 177.584 -0.355 0.000 1.176 613 A CA 1.549 53.255 52.037 -0.551 0.000 0.632 613 A CB -0.581 18.285 19.000 -0.225 0.000 0.819 613 A HN 0.492 nan 8.150 nan 0.000 0.445 614 L N -1.882 119.190 121.223 -0.251 0.000 3.086 614 L HA 0.221 4.533 4.340 -0.048 0.000 0.274 614 L C 2.151 178.929 176.870 -0.154 0.000 1.184 614 L CA 0.353 55.086 54.840 -0.179 0.000 1.002 614 L CB 0.364 42.336 42.059 -0.144 0.000 1.383 614 L HN 0.397 nan 8.230 nan 0.000 0.582 615 G N 0.702 109.394 108.800 -0.180 0.000 2.470 615 G HA2 -0.237 3.694 3.960 -0.048 0.000 0.220 615 G HA3 -0.237 3.694 3.960 -0.048 0.000 0.220 615 G C 0.891 175.720 174.900 -0.118 0.000 1.121 615 G CA 1.179 46.185 45.100 -0.157 0.000 0.766 615 G HN 0.527 nan 8.290 nan 0.000 0.553 616 D N -0.522 119.807 120.400 -0.118 0.000 2.462 616 D HA 0.090 4.701 4.640 -0.048 0.000 0.221 616 D C 0.243 176.506 176.300 -0.062 0.000 1.173 616 D CA -0.202 53.756 54.000 -0.070 0.000 0.831 616 D CB -0.483 40.283 40.800 -0.057 0.000 1.001 616 D HN -0.048 nan 8.370 nan 0.000 0.499 617 T N 0.560 115.070 114.554 -0.073 0.000 2.817 617 T HA 0.425 4.746 4.350 -0.048 0.000 0.293 617 T C 0.042 174.711 174.700 -0.052 0.000 0.964 617 T CA -0.370 61.697 62.100 -0.055 0.000 1.085 617 T CB 1.988 70.821 68.868 -0.059 0.000 0.921 617 T HN -0.094 nan 8.240 nan 0.000 0.502 618 V N 4.660 124.547 119.914 -0.044 0.000 2.555 618 V HA 0.472 4.563 4.120 -0.048 0.000 0.302 618 V C 0.071 176.144 176.094 -0.036 0.000 1.038 618 V CA -0.967 61.300 62.300 -0.054 0.000 0.887 618 V CB 1.760 33.540 31.823 -0.071 0.000 0.991 618 V HN 0.781 nan 8.190 nan 0.000 0.434 619 I N 5.102 125.643 120.570 -0.047 0.000 2.331 619 I HA 0.524 4.665 4.170 -0.048 0.000 0.292 619 I C -0.068 176.053 176.117 0.007 0.000 0.998 619 I CA -0.463 60.832 61.300 -0.009 0.000 1.267 619 I CB 1.508 39.485 38.000 -0.038 0.000 1.386 619 I HN 0.542 nan 8.210 nan 0.000 0.476 620 V N 2.057 121.990 119.914 0.032 0.000 3.046 620 V HA 0.495 4.586 4.120 -0.048 0.000 0.316 620 V C 0.177 176.307 176.094 0.060 0.000 1.104 620 V CA -0.684 61.633 62.300 0.027 0.000 1.006 620 V CB 1.852 33.669 31.823 -0.010 0.000 1.058 620 V HN 0.694 nan 8.190 nan 0.000 0.440 621 N N 1.167 119.899 118.700 0.053 0.000 2.300 621 N HA 0.119 4.830 4.740 -0.048 0.000 0.179 621 N C 0.445 175.991 175.510 0.059 0.000 1.016 621 N CA 1.236 54.323 53.050 0.061 0.000 0.876 621 N CB 0.004 38.521 38.487 0.049 0.000 0.979 621 N HN 1.005 nan 8.380 nan 0.000 0.432 625 E N 0.637 120.832 120.200 -0.008 0.000 2.520 625 E HA 0.086 4.407 4.350 -0.048 0.000 0.201 625 E C 0.906 177.498 176.600 -0.014 0.000 1.122 625 E CA 0.693 57.093 56.400 -0.001 0.000 0.896 625 E CB 0.125 29.835 29.700 0.015 0.000 0.891 625 E HN 0.284 nan 8.360 nan 0.000 0.533 626 A N 0.628 123.388 122.820 -0.099 0.000 2.009 626 A HA -0.002 4.289 4.320 -0.048 0.000 0.197 626 A C 1.907 179.336 177.584 -0.259 0.000 1.471 626 A CA -0.158 51.734 52.037 -0.242 0.000 0.973 626 A CB 0.089 18.715 19.000 -0.623 0.000 1.020 626 A HN 0.159 nan 8.150 nan 0.000 0.476 627 R N 0.290 120.681 120.500 -0.182 0.000 2.117 627 R HA -0.107 4.204 4.340 -0.048 0.000 0.243 627 R C -1.088 175.120 176.300 -0.155 0.000 1.143 627 R CA 1.777 57.811 56.100 -0.110 0.000 0.968 627 R CB -2.146 28.135 30.300 -0.032 0.000 0.863 627 R HN 0.302 nan 8.270 nan 0.000 0.444 628 P HA -0.124 nan 4.420 nan 0.000 0.219 628 P C 0.375 177.409 177.300 -0.442 0.000 1.146 628 P CA 1.232 64.081 63.100 -0.418 0.000 0.808 628 P CB -0.076 31.228 31.700 -0.659 0.000 0.779 629 H N -2.040 116.989 119.070 -0.069 0.000 2.594 629 H HA 0.239 4.775 4.556 -0.034 0.000 0.279 629 H C 0.768 176.074 175.328 -0.037 0.000 1.042 629 H CA -0.445 55.570 56.048 -0.055 0.000 1.177 629 H CB -0.042 29.677 29.762 -0.072 0.000 1.524 629 H HN 0.188 nan 8.280 nan 0.000 0.537 630 I N 1.606 122.201 120.570 0.041 0.000 2.845 630 I HA -0.092 4.049 4.170 -0.048 0.000 0.290 630 I C 1.370 177.538 176.117 0.086 0.000 1.202 630 I CA 1.333 62.694 61.300 0.101 0.000 1.406 630 I CB 0.240 38.322 38.000 0.136 0.000 1.383 630 I HN 0.483 nan 8.210 nan 0.000 0.549 631 G N 5.407 114.264 108.800 0.094 0.000 2.194 631 G HA2 -0.291 3.640 3.960 -0.048 0.000 0.236 631 G HA3 -0.291 3.640 3.960 -0.048 0.000 0.236 631 G C 0.809 175.742 174.900 0.056 0.000 0.987 631 G CA 0.406 45.546 45.100 0.066 0.000 0.635 631 G HN 0.770 nan 8.290 nan 0.000 0.520 632 K N -0.878 119.561 120.400 0.066 0.000 2.464 632 K HA 0.641 4.932 4.320 -0.048 0.000 0.206 632 K C 0.172 176.796 176.600 0.040 0.000 1.186 632 K CA 0.471 56.791 56.287 0.055 0.000 0.990 632 K CB 1.103 33.644 32.500 0.069 0.000 1.003 632 K HN 0.446 nan 8.250 nan 0.000 0.562 633 V N 1.978 121.917 119.914 0.042 0.000 2.686 633 V HA 0.382 4.473 4.120 -0.048 0.000 0.306 633 V C -0.554 175.553 176.094 0.020 0.000 1.065 633 V CA -1.066 61.235 62.300 0.002 0.000 0.894 633 V CB 1.809 33.595 31.823 -0.062 0.000 1.004 633 V HN 0.272 nan 8.190 nan 0.000 0.424 637 T N 4.540 119.203 114.554 0.181 0.000 2.874 637 T HA 0.458 4.779 4.350 -0.048 0.000 0.281 637 T C 1.297 176.078 174.700 0.135 0.000 0.994 637 T CA -0.505 61.684 62.100 0.148 0.000 1.015 637 T CB 1.130 70.097 68.868 0.166 0.000 1.028 637 T HN 0.567 nan 8.240 nan 0.000 0.523 638 I N 0.566 121.209 120.570 0.121 0.000 2.454 638 I HA -0.080 4.061 4.170 -0.048 0.000 0.254 638 I C 2.026 178.198 176.117 0.091 0.000 1.156 638 I CA 1.358 62.725 61.300 0.113 0.000 1.433 638 I CB -0.859 37.191 38.000 0.084 0.000 1.082 638 I HN 0.723 nan 8.210 nan 0.000 0.432 639 E N 0.056 120.315 120.200 0.098 0.000 2.479 639 E HA 0.162 4.483 4.350 -0.048 0.000 0.193 639 E C 1.414 178.098 176.600 0.139 0.000 1.049 639 E CA 0.609 57.069 56.400 0.099 0.000 0.870 639 E CB 0.352 30.107 29.700 0.091 0.000 0.944 639 E HN 0.506 nan 8.360 nan 0.000 0.492 640 G N 1.753 110.644 108.800 0.152 0.000 2.143 640 G HA2 -0.203 3.728 3.960 -0.048 0.000 0.175 640 G HA3 -0.203 3.728 3.960 -0.048 0.000 0.175 640 G C -0.208 174.796 174.900 0.174 0.000 1.004 640 G CA -0.337 44.880 45.100 0.196 0.000 0.671 640 G HN 0.170 nan 8.290 nan 0.000 0.512 641 E N -0.545 119.738 120.200 0.138 0.000 2.366 641 E HA 0.669 4.990 4.350 -0.048 0.000 0.266 641 E C 0.014 176.667 176.600 0.088 0.000 1.051 641 E CA -0.429 56.013 56.400 0.070 0.000 0.884 641 E CB 1.683 31.436 29.700 0.089 0.000 1.006 641 E HN 0.388 nan 8.360 nan 0.000 0.417 642 L N 3.194 124.381 121.223 -0.060 0.000 2.362 642 L HA 0.417 4.728 4.340 -0.048 0.000 0.275 642 L C -1.852 174.916 176.870 -0.170 0.000 0.998 642 L CA -0.501 54.337 54.840 -0.003 0.000 0.820 642 L CB 0.770 42.832 42.059 0.005 0.000 1.270 642 L HN 0.501 nan 8.230 nan 0.000 0.415 643 Y N 3.351 123.660 120.300 0.015 0.000 2.388 643 Y HA 0.438 4.961 4.550 -0.046 0.000 0.328 643 Y C 0.198 176.100 175.900 0.004 0.000 0.963 643 Y CA -0.646 57.461 58.100 0.012 0.000 1.240 643 Y CB 1.166 39.640 38.460 0.023 0.000 1.118 643 Y HN 0.564 nan 8.280 nan 0.000 0.484 644 E N 1.989 122.241 120.200 0.085 0.000 2.392 644 E HA 0.117 4.438 4.350 -0.048 0.000 0.259 644 E C 0.938 177.578 176.600 0.066 0.000 1.108 644 E CA -0.433 55.997 56.400 0.050 0.000 0.916 644 E CB 1.055 30.762 29.700 0.013 0.000 0.989 644 E HN 0.632 nan 8.360 nan 0.000 0.432 645 R N 1.270 121.793 120.500 0.039 0.000 2.152 645 R HA -0.149 4.162 4.340 -0.048 0.000 0.232 645 R C 2.086 178.411 176.300 0.041 0.000 1.117 645 R CA 1.630 57.753 56.100 0.039 0.000 0.981 645 R CB -0.066 30.244 30.300 0.018 0.000 0.870 645 R HN 0.604 nan 8.270 nan 0.000 0.451 646 S N -1.424 114.296 115.700 0.032 0.000 2.419 646 S HA -0.018 4.423 4.470 -0.048 0.000 0.233 646 S C 1.468 176.089 174.600 0.035 0.000 1.016 646 S CA 1.055 59.272 58.200 0.028 0.000 0.974 646 S CB 0.092 63.304 63.200 0.019 0.000 0.786 646 S HN 0.578 nan 8.310 nan 0.000 0.492 647 G N 0.297 109.127 108.800 0.050 0.000 2.192 647 G HA2 0.067 3.998 3.960 -0.048 0.000 0.193 647 G HA3 0.067 3.998 3.960 -0.048 0.000 0.193 647 G C 0.133 175.056 174.900 0.039 0.000 0.999 647 G CA -0.157 44.978 45.100 0.059 0.000 0.659 647 G HN 1.226 nan 8.290 nan 0.000 0.503 648 A N 0.517 123.347 122.820 0.016 0.000 2.450 648 A HA 0.697 4.988 4.320 -0.048 0.000 0.255 648 A C 0.271 177.814 177.584 -0.069 0.000 1.096 648 A CA 0.247 52.271 52.037 -0.021 0.000 0.778 648 A CB 0.129 19.116 19.000 -0.021 0.000 1.031 648 A HN 0.765 nan 8.150 nan 0.000 0.494 649 I N 2.316 122.812 120.570 -0.124 0.000 2.406 649 I HA 0.325 4.466 4.170 -0.048 0.000 0.290 649 I C -0.207 175.768 176.117 -0.237 0.000 0.999 649 I CA -0.187 60.948 61.300 -0.274 0.000 1.124 649 I CB 2.191 40.019 38.000 -0.286 0.000 1.289 649 I HN 0.525 nan 8.210 nan 0.000 0.441 650 T N 4.293 118.685 114.554 -0.270 0.000 2.807 650 T HA 0.750 5.071 4.350 -0.048 0.000 0.279 650 T C 0.031 174.607 174.700 -0.206 0.000 0.993 650 T CA -0.695 61.291 62.100 -0.191 0.000 0.970 650 T CB 1.868 70.659 68.868 -0.130 0.000 0.950 650 T HN 0.889 nan 8.240 nan 0.000 0.441 651 G N 0.274 108.963 108.800 -0.185 0.000 2.660 651 G HA2 0.782 4.713 3.960 -0.048 0.000 0.290 651 G HA3 0.782 4.713 3.960 -0.048 0.000 0.290 651 G C -0.506 174.281 174.900 -0.187 0.000 1.432 651 G CA -0.121 44.879 45.100 -0.165 0.000 0.807 651 G HN 1.061 nan 8.290 nan 0.000 0.485 652 G N -1.326 107.370 108.800 -0.172 0.000 2.392 652 G HA2 0.200 4.131 3.960 -0.048 0.000 0.677 652 G HA3 0.200 4.131 3.960 -0.048 0.000 0.677 652 G C -0.867 173.945 174.900 -0.147 0.000 1.334 652 G CA -0.820 44.153 45.100 -0.213 0.000 0.961 652 G HN 0.966 nan 8.290 nan 0.000 0.616 653 H N -0.223 118.768 119.070 -0.130 0.000 2.683 653 H HA 0.369 4.896 4.556 -0.049 0.000 0.339 653 H C 0.813 176.060 175.328 -0.135 0.000 1.081 653 H CA -0.327 55.677 56.048 -0.075 0.000 1.432 653 H CB 0.772 30.529 29.762 -0.009 0.000 1.462 653 H HN 0.340 nan 8.280 nan 0.000 0.557 654 F N 1.171 121.193 119.950 0.120 0.000 2.206 654 F HA -0.077 4.420 4.527 -0.050 0.000 0.298 654 F C 1.587 177.416 175.800 0.049 0.000 1.090 654 F CA 0.549 58.584 58.000 0.058 0.000 1.323 654 F CB 0.091 39.108 39.000 0.029 0.000 1.028 654 F HN 0.462 nan 8.300 nan 0.000 0.492 655 R N 1.280 121.911 120.500 0.218 0.000 2.438 655 R HA 0.588 4.899 4.340 -0.048 0.000 0.287 655 R C -0.268 176.092 176.300 0.101 0.000 1.077 655 R CA -0.262 55.907 56.100 0.115 0.000 1.034 655 R CB 0.618 30.939 30.300 0.035 0.000 0.993 655 R HN 0.022 nan 8.270 nan 0.000 0.459 656 A N 2.611 125.475 122.820 0.074 0.000 2.271 656 A HA 0.208 4.499 4.320 -0.048 0.000 0.288 656 A C 1.138 178.752 177.584 0.050 0.000 1.094 656 A CA -0.695 51.378 52.037 0.060 0.000 0.828 656 A CB 0.832 19.860 19.000 0.046 0.000 1.091 656 A HN 1.039 nan 8.150 nan 0.000 0.493 657 R N 0.444 120.971 120.500 0.044 0.000 2.073 657 R HA 0.131 4.442 4.340 -0.048 0.000 0.234 657 R C 1.049 177.365 176.300 0.026 0.000 1.134 657 R CA 1.550 57.672 56.100 0.037 0.000 0.952 657 R CB -0.592 29.726 30.300 0.030 0.000 0.850 657 R HN 1.881 nan 8.270 nan 0.000 0.433 658 G N -0.064 108.749 108.800 0.022 0.000 2.860 658 G HA2 -0.253 3.678 3.960 -0.048 0.000 0.553 658 G HA3 -0.253 3.678 3.960 -0.048 0.000 0.553 658 G C -0.523 174.385 174.900 0.013 0.000 1.439 658 G CA -0.272 44.839 45.100 0.017 0.000 0.879 658 G HN 0.279 nan 8.290 nan 0.000 0.545 659 L N 0.560 121.790 121.223 0.011 0.000 2.485 659 L HA 0.417 4.729 4.340 -0.048 0.000 0.275 659 L C 1.591 178.466 176.870 0.008 0.000 1.207 659 L CA 0.011 54.856 54.840 0.009 0.000 0.855 659 L CB 0.229 42.293 42.059 0.007 0.000 1.114 659 L HN 1.164 nan 8.230 nan 0.000 0.485 660 A N 3.843 126.667 122.820 0.008 0.000 2.498 660 A HA 0.422 4.713 4.320 -0.048 0.000 0.239 660 A C -0.201 177.387 177.584 0.006 0.000 1.068 660 A CA -0.199 51.842 52.037 0.007 0.000 0.766 660 A CB 0.286 19.291 19.000 0.007 0.000 1.003 660 A HN 0.453 nan 8.150 nan 0.000 0.497 661 V N 3.768 123.685 119.914 0.005 0.000 2.483 661 V HA 0.181 4.272 4.120 -0.048 0.000 0.297 661 V C -0.100 175.996 176.094 0.004 0.000 1.027 661 V CA -0.912 61.391 62.300 0.004 0.000 0.855 661 V CB 1.624 33.449 31.823 0.004 0.000 0.995 661 V HN 0.967 nan 8.190 nan 0.000 0.424 662 D N 2.992 123.394 120.400 0.003 0.000 2.583 662 D HA -0.021 4.590 4.640 -0.048 0.000 0.232 662 D C 0.988 177.290 176.300 0.002 0.000 1.128 662 D CA 0.607 54.609 54.000 0.003 0.000 0.859 662 D CB 1.584 42.385 40.800 0.002 0.000 1.169 662 D HN 0.618 nan 8.370 nan 0.000 0.481 663 T N 1.395 115.951 114.554 0.003 0.000 2.942 663 T HA -0.055 4.266 4.350 -0.048 0.000 0.265 663 T C 0.927 175.628 174.700 0.002 0.000 1.062 663 T CA 0.603 62.705 62.100 0.002 0.000 1.139 663 T CB 0.158 69.027 68.868 0.003 0.000 0.883 663 T HN 0.363 nan 8.240 nan 0.000 0.468 664 T N 2.819 117.374 114.554 0.002 0.000 2.916 664 T HA 0.167 4.488 4.350 -0.048 0.000 0.303 664 T C 0.302 175.002 174.700 0.001 0.000 1.025 664 T CA -0.131 61.969 62.100 0.001 0.000 1.142 664 T CB 0.664 69.533 68.868 0.001 0.000 0.947 664 T HN 0.007 nan 8.240 nan 0.000 0.544 665 K N 3.155 123.555 120.400 0.001 0.000 2.111 665 K HA 0.220 4.511 4.320 -0.048 0.000 0.249 665 K C 0.774 177.375 176.600 0.001 0.000 1.157 665 K CA 0.011 56.298 56.287 0.001 0.000 1.048 665 K CB -0.431 32.069 32.500 0.000 0.000 1.498 665 K HN 0.515 nan 8.250 nan 0.000 0.344 666 L N 1.154 122.378 121.223 0.001 0.000 2.592 666 L HA 0.144 4.455 4.340 -0.048 0.000 0.227 666 L C 0.608 177.478 176.870 0.001 0.000 1.127 666 L CA 0.070 54.910 54.840 0.001 0.000 0.884 666 L CB 0.185 42.245 42.059 0.001 0.000 1.065 666 L HN 0.298 nan 8.230 nan 0.000 0.457 667 R N 0.384 120.884 120.500 0.001 0.000 2.818 667 R HA 0.318 4.630 4.340 -0.048 0.000 0.258 667 R C -0.962 175.339 176.300 0.001 0.000 1.797 667 R CA -0.416 55.684 56.100 0.001 0.000 1.532 667 R CB -0.141 30.159 30.300 0.001 0.000 1.413 667 R HN -0.152 nan 8.270 nan 0.000 0.622 668 L N 0.000 121.223 121.223 0.000 0.000 2.949 668 L HA 0.000 4.311 4.340 -0.048 0.000 0.249 668 L CA 0.000 54.840 54.840 0.000 0.000 0.813 668 L CB 0.000 42.059 42.059 0.000 0.000 0.961 668 L HN 0.000 nan 8.230 nan 0.000 0.502