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 1x3e_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGDTTITVVG NLTADPELRF TPSGAAVANF TVASTPRMFD RQSGEWKDGE DATA SEQUENCE ALFLRCNIWR EAAENVAESL TRGSRVIVTG RLKQRSFETR EGEKRTVVEV DATA SEQUENCE EVDEIGPSLR YATAKVNKA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 G N 1.156 109.955 108.800 -0.002 0.000 2.370 3 G HA2 0.528 4.488 3.960 -0.000 0.000 0.317 3 G HA3 0.528 4.488 3.960 -0.000 0.000 0.317 3 G C -1.170 173.729 174.900 -0.001 0.000 1.162 3 G CA -0.139 44.961 45.100 -0.001 0.000 0.922 3 G HN 0.128 nan 8.290 nan 0.000 0.454 4 D N 0.631 121.030 120.400 -0.000 0.000 2.358 4 D HA 0.359 4.999 4.640 -0.000 0.000 0.244 4 D C 0.586 176.887 176.300 0.002 0.000 1.163 4 D CA 0.346 54.346 54.000 0.000 0.000 0.945 4 D CB 0.706 41.506 40.800 0.001 0.000 1.152 4 D HN 0.195 nan 8.370 nan 0.000 0.451 5 T N 0.979 115.534 114.554 0.003 0.000 2.737 5 T HA 0.304 4.654 4.350 -0.000 0.000 0.296 5 T C 0.135 174.838 174.700 0.005 0.000 0.922 5 T CA -0.080 62.022 62.100 0.003 0.000 1.079 5 T CB 0.494 69.364 68.868 0.003 0.000 0.892 5 T HN 0.157 nan 8.240 nan 0.000 0.514 6 T N 3.827 118.384 114.554 0.005 0.000 2.918 6 T HA 0.795 5.145 4.350 -0.000 0.000 0.286 6 T C -0.823 173.881 174.700 0.006 0.000 1.026 6 T CA -0.720 61.384 62.100 0.007 0.000 1.031 6 T CB 0.628 69.500 68.868 0.006 0.000 1.046 6 T HN 0.593 nan 8.240 nan 0.000 0.479 7 I N 1.494 122.069 120.570 0.008 0.000 2.918 7 I HA 0.524 4.694 4.170 -0.000 0.000 0.301 7 I C -1.343 174.780 176.117 0.009 0.000 1.312 7 I CA -0.462 60.842 61.300 0.007 0.000 1.007 7 I CB 2.493 40.497 38.000 0.007 0.000 1.281 7 I HN 0.562 nan 8.210 nan 0.000 0.440 8 T N 5.581 120.138 114.554 0.005 0.000 2.812 8 T HA 0.622 4.972 4.350 -0.000 0.000 0.282 8 T C -0.948 173.753 174.700 0.002 0.000 0.990 8 T CA -0.406 61.697 62.100 0.005 0.000 0.960 8 T CB 1.630 70.498 68.868 -0.000 0.000 0.948 8 T HN 0.309 nan 8.240 nan 0.000 0.438 9 V N 3.176 123.094 119.914 0.007 0.000 2.735 9 V HA 0.678 4.798 4.120 -0.000 0.000 0.310 9 V C -0.441 175.651 176.094 -0.002 0.000 1.061 9 V CA -0.893 61.407 62.300 0.000 0.000 0.913 9 V CB 2.100 33.928 31.823 0.008 0.000 1.005 9 V HN 0.666 nan 8.190 nan 0.000 0.428 10 V N 2.655 122.558 119.914 -0.018 0.000 2.495 10 V HA 1.032 5.152 4.120 -0.000 0.000 0.298 10 V C 0.533 176.607 176.094 -0.033 0.000 1.031 10 V CA 0.500 62.786 62.300 -0.024 0.000 0.871 10 V CB 1.275 33.077 31.823 -0.034 0.000 0.988 10 V HN 1.273 nan 8.190 nan 0.000 0.432 11 G N 4.048 112.832 108.800 -0.027 0.000 2.325 11 G HA2 0.328 4.288 3.960 -0.000 0.000 0.295 11 G HA3 0.328 4.288 3.960 -0.000 0.000 0.295 11 G C -1.847 173.036 174.900 -0.028 0.000 1.274 11 G CA -0.891 44.184 45.100 -0.041 0.000 0.857 11 G HN 0.609 nan 8.290 nan 0.000 0.499 12 N N -0.413 118.265 118.700 -0.037 0.000 2.370 12 N HA 0.615 5.355 4.740 -0.000 0.000 0.303 12 N C -0.162 175.345 175.510 -0.006 0.000 1.103 12 N CA -0.750 52.285 53.050 -0.024 0.000 0.848 12 N CB 2.182 40.655 38.487 -0.023 0.000 1.235 12 N HN 0.421 nan 8.380 nan 0.000 0.496 13 L N 1.311 122.526 121.223 -0.013 0.000 2.410 13 L HA 0.113 4.453 4.340 -0.000 0.000 0.273 13 L C 1.650 178.549 176.870 0.049 0.000 1.152 13 L CA -0.034 54.818 54.840 0.021 0.000 0.855 13 L CB 0.476 42.502 42.059 -0.055 0.000 1.129 13 L HN 0.855 nan 8.230 nan 0.000 0.463 14 T N -0.676 113.940 114.554 0.105 0.000 2.995 14 T HA 0.210 4.560 4.350 -0.000 0.000 0.269 14 T C 0.573 175.318 174.700 0.075 0.000 1.091 14 T CA 0.555 62.725 62.100 0.117 0.000 1.128 14 T CB 0.200 69.180 68.868 0.187 0.000 0.891 14 T HN 0.683 nan 8.240 nan 0.000 0.492 15 A N 0.522 123.381 122.820 0.065 0.000 2.599 15 A HA 0.567 4.887 4.320 -0.000 0.000 0.290 15 A C -1.634 175.965 177.584 0.025 0.000 1.101 15 A CA -1.023 51.038 52.037 0.041 0.000 0.674 15 A CB 0.640 19.666 19.000 0.044 0.000 1.277 15 A HN 0.158 nan 8.150 nan 0.000 0.419 16 D N 1.805 122.210 120.400 0.009 0.000 2.525 16 D HA 0.316 4.956 4.640 -0.000 0.000 0.235 16 D C -2.282 174.026 176.300 0.014 0.000 1.137 16 D CA 0.205 54.201 54.000 -0.007 0.000 0.868 16 D CB -0.020 40.776 40.800 -0.007 0.000 1.180 16 D HN 0.173 nan 8.370 nan 0.000 0.465 17 P HA 0.007 nan 4.420 nan 0.000 0.264 17 P C -0.482 176.842 177.300 0.040 0.000 1.193 17 P CA 0.207 63.345 63.100 0.064 0.000 0.763 17 P CB 0.371 32.073 31.700 0.004 0.000 0.810 18 E N 2.205 122.432 120.200 0.045 0.000 2.180 18 E HA 0.213 4.563 4.350 -0.000 0.000 0.283 18 E C -0.464 176.092 176.600 -0.073 0.000 1.061 18 E CA -0.546 55.844 56.400 -0.016 0.000 0.861 18 E CB 0.350 30.034 29.700 -0.027 0.000 1.056 18 E HN 0.275 nan 8.360 nan 0.000 0.407 19 L N 4.399 125.562 121.223 -0.100 0.000 2.282 19 L HA 0.389 4.729 4.340 -0.000 0.000 0.288 19 L C -0.609 176.097 176.870 -0.273 0.000 1.033 19 L CA 0.008 54.720 54.840 -0.215 0.000 0.807 19 L CB 0.659 42.606 42.059 -0.187 0.000 1.209 19 L HN 0.437 nan 8.230 nan 0.000 0.423 20 R N 3.659 123.902 120.500 -0.427 0.000 2.930 20 R HA 0.682 5.022 4.340 -0.000 0.000 0.257 20 R C -1.573 174.313 176.300 -0.689 0.000 1.107 20 R CA -0.706 55.181 56.100 -0.355 0.000 0.999 20 R CB 1.699 31.886 30.300 -0.188 0.000 1.209 20 R HN 0.400 nan 8.270 nan 0.000 0.486 21 F N 0.152 120.086 119.950 -0.028 0.000 2.539 21 F HA 0.255 4.781 4.527 -0.001 0.000 0.318 21 F C 0.685 176.498 175.800 0.022 0.000 1.135 21 F CA -0.813 57.188 58.000 0.002 0.000 0.915 21 F CB 2.123 41.132 39.000 0.014 0.000 1.176 21 F HN 0.524 nan 8.300 nan 0.000 0.440 22 T N -0.165 114.509 114.554 0.199 0.000 2.734 22 T HA 0.109 4.459 4.350 -0.000 0.000 0.314 22 T C -1.601 173.196 174.700 0.162 0.000 1.057 22 T CA -1.112 61.095 62.100 0.178 0.000 1.047 22 T CB 0.515 69.525 68.868 0.236 0.000 0.991 22 T HN 0.384 nan 8.240 nan 0.000 0.540 23 P HA -0.100 nan 4.420 nan 0.000 0.218 23 P C 1.689 179.040 177.300 0.085 0.000 1.148 23 P CA 1.377 64.531 63.100 0.089 0.000 0.822 23 P CB -0.317 31.423 31.700 0.067 0.000 0.784 24 S N -1.716 114.044 115.700 0.099 0.000 2.555 24 S HA 0.178 4.648 4.470 -0.000 0.000 0.230 24 S C 1.732 176.391 174.600 0.099 0.000 0.978 24 S CA 0.878 59.130 58.200 0.086 0.000 0.934 24 S CB -1.209 62.041 63.200 0.083 0.000 0.766 24 S HN 0.344 nan 8.310 nan 0.000 0.533 25 G N 0.559 109.443 108.800 0.139 0.000 2.213 25 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.236 25 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.236 25 G C 0.270 175.339 174.900 0.283 0.000 0.991 25 G CA -0.133 45.061 45.100 0.156 0.000 0.629 25 G HN 1.355 nan 8.290 nan 0.000 0.517 26 A N 0.591 123.569 122.820 0.263 0.000 2.520 26 A HA 0.724 5.044 4.320 -0.000 0.000 0.245 26 A C 0.998 178.761 177.584 0.298 0.000 1.072 26 A CA 1.197 53.415 52.037 0.300 0.000 0.761 26 A CB 0.287 19.482 19.000 0.325 0.000 1.004 26 A HN 2.105 nan 8.150 nan 0.000 0.499 27 A N 2.029 124.976 122.820 0.213 0.000 2.388 27 A HA 0.541 4.861 4.320 -0.000 0.000 0.257 27 A C 0.001 177.427 177.584 -0.264 0.000 1.095 27 A CA -0.062 51.873 52.037 -0.170 0.000 0.791 27 A CB 0.511 19.425 19.000 -0.144 0.000 1.029 27 A HN 2.013 nan 8.150 nan 0.000 0.489 28 V N 1.551 121.145 119.914 -0.534 0.000 2.686 28 V HA 0.741 4.861 4.120 -0.000 0.000 0.306 28 V C -0.205 175.579 176.094 -0.518 0.000 1.065 28 V CA 0.140 61.998 62.300 -0.737 0.000 0.894 28 V CB 1.591 32.726 31.823 -1.147 0.000 1.004 28 V HN 1.624 nan 8.190 nan 0.000 0.424 29 A N 5.131 127.708 122.820 -0.405 0.000 2.342 29 A HA 0.908 5.228 4.320 -0.000 0.000 0.323 29 A C -0.653 176.798 177.584 -0.222 0.000 1.125 29 A CA -0.734 51.179 52.037 -0.205 0.000 0.785 29 A CB 1.090 20.075 19.000 -0.026 0.000 1.221 29 A HN 0.954 nan 8.150 nan 0.000 0.463 30 N N 0.082 118.687 118.700 -0.158 0.000 2.240 30 N HA 0.836 5.576 4.740 -0.000 0.000 0.302 30 N C -1.037 174.424 175.510 -0.083 0.000 1.106 30 N CA -0.381 52.508 53.050 -0.268 0.000 0.778 30 N CB 2.040 40.394 38.487 -0.221 0.000 1.431 30 N HN 0.674 nan 8.380 nan 0.000 0.479 31 F N -2.410 117.506 119.950 -0.057 0.000 2.741 31 F HA 0.649 5.176 4.527 -0.001 0.000 0.311 31 F C -1.077 174.722 175.800 -0.003 0.000 1.149 31 F CA -1.175 56.808 58.000 -0.029 0.000 0.930 31 F CB 1.018 40.000 39.000 -0.030 0.000 1.312 31 F HN 0.294 nan 8.300 nan 0.000 0.450 32 T N -0.290 114.415 114.554 0.253 0.000 2.807 32 T HA 0.720 5.070 4.350 -0.000 0.000 0.279 32 T C -1.088 173.759 174.700 0.245 0.000 0.993 32 T CA -0.783 61.435 62.100 0.197 0.000 0.970 32 T CB 1.385 70.363 68.868 0.184 0.000 0.950 32 T HN 0.708 nan 8.240 nan 0.000 0.441 33 V N 2.825 122.852 119.914 0.189 0.000 2.406 33 V HA 0.622 4.742 4.120 -0.000 0.000 0.272 33 V C 0.733 176.810 176.094 -0.029 0.000 1.043 33 V CA -0.803 61.558 62.300 0.102 0.000 0.915 33 V CB 0.690 32.568 31.823 0.093 0.000 0.988 33 V HN 1.199 nan 8.190 nan 0.000 0.466 34 A N 4.010 126.753 122.820 -0.128 0.000 2.260 34 A HA 0.587 4.907 4.320 -0.000 0.000 0.312 34 A C 0.302 177.708 177.584 -0.297 0.000 1.321 34 A CA -0.183 51.591 52.037 -0.438 0.000 0.928 34 A CB 0.642 19.391 19.000 -0.418 0.000 1.158 34 A HN 0.740 nan 8.150 nan 0.000 0.542 35 S N 2.640 118.158 115.700 -0.303 0.000 2.420 35 S HA 0.490 4.960 4.470 -0.000 0.000 0.313 35 S C 0.220 174.709 174.600 -0.185 0.000 1.079 35 S CA -0.276 57.817 58.200 -0.179 0.000 1.104 35 S CB -0.042 63.085 63.200 -0.122 0.000 0.969 35 S HN 0.888 nan 8.310 nan 0.000 0.471 36 T N 4.686 119.156 114.554 -0.141 0.000 2.832 36 T HA 0.498 4.848 4.350 -0.000 0.000 0.313 36 T C -2.100 172.548 174.700 -0.088 0.000 1.035 36 T CA -1.465 60.567 62.100 -0.114 0.000 0.950 36 T CB 0.596 69.406 68.868 -0.097 0.000 0.984 36 T HN 0.484 nan 8.240 nan 0.000 0.486 37 P HA 0.440 nan 4.420 nan 0.000 0.277 37 P C -0.675 176.589 177.300 -0.059 0.000 1.276 37 P CA -0.810 62.254 63.100 -0.061 0.000 0.788 37 P CB 0.896 32.572 31.700 -0.040 0.000 1.114 38 R N -0.908 119.558 120.500 -0.057 0.000 2.522 38 R HA 0.658 4.998 4.340 -0.000 0.000 0.283 38 R C 0.002 176.307 176.300 0.010 0.000 1.074 38 R CA -0.647 55.424 56.100 -0.048 0.000 0.925 38 R CB 1.653 31.857 30.300 -0.161 0.000 1.205 38 R HN 0.450 nan 8.270 nan 0.000 0.436 39 M N 0.861 120.496 119.600 0.058 0.000 2.494 39 M HA 0.667 5.147 4.480 -0.000 0.000 0.300 39 M C 1.289 177.687 176.300 0.164 0.000 1.189 39 M CA -0.116 55.236 55.300 0.087 0.000 0.982 39 M CB -0.551 32.087 32.600 0.063 0.000 1.534 39 M HN 0.754 nan 8.290 nan 0.000 0.488 40 F N -0.401 119.634 119.950 0.141 0.000 2.234 40 F HA 0.345 4.872 4.527 -0.000 0.000 0.299 40 F C 1.630 177.489 175.800 0.098 0.000 1.087 40 F CA 2.018 60.106 58.000 0.146 0.000 1.340 40 F CB -1.839 37.214 39.000 0.088 0.000 1.031 40 F HN 1.985 nan 8.300 nan 0.000 0.500 41 D N -0.118 120.327 120.400 0.075 0.000 2.956 41 D HA -0.053 4.587 4.640 -0.000 0.000 0.240 41 D C 0.298 176.613 176.300 0.024 0.000 1.141 41 D CA 0.825 54.855 54.000 0.050 0.000 0.820 41 D CB -2.304 38.532 40.800 0.059 0.000 0.988 41 D HN 0.972 nan 8.370 nan 0.000 0.417 42 R N -0.151 120.361 120.500 0.020 0.000 3.064 42 R HA 0.587 4.927 4.340 -0.000 0.000 0.280 42 R C 1.924 178.226 176.300 0.003 0.000 1.182 42 R CA 2.011 58.115 56.100 0.007 0.000 1.155 42 R CB -0.218 30.087 30.300 0.009 0.000 1.112 42 R HN 2.108 nan 8.270 nan 0.000 0.564 43 Q N -0.037 119.762 119.800 -0.001 0.000 2.449 43 Q HA -0.165 4.175 4.340 -0.000 0.000 0.351 43 Q C 0.171 176.167 176.000 -0.007 0.000 1.456 43 Q CA 1.042 56.843 55.803 -0.002 0.000 0.951 43 Q CB -2.728 26.012 28.738 0.002 0.000 1.153 43 Q HN 0.888 nan 8.270 nan 0.000 0.341 44 S N -1.928 113.764 115.700 -0.014 0.000 3.448 44 S HA 0.348 4.818 4.470 -0.000 0.000 0.704 44 S C 1.471 176.056 174.600 -0.025 0.000 2.352 44 S CA 1.454 59.641 58.200 -0.023 0.000 2.452 44 S CB -0.717 62.471 63.200 -0.019 0.000 0.315 44 S HN 2.883 nan 8.310 nan 0.000 1.437 45 G N 0.627 109.405 108.800 -0.037 0.000 2.675 45 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.686 45 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.686 45 G C -0.275 174.581 174.900 -0.073 0.000 1.215 45 G CA 0.185 45.262 45.100 -0.039 0.000 0.777 45 G HN 0.671 nan 8.290 nan 0.000 0.638 46 E N -0.590 119.558 120.200 -0.087 0.000 3.994 46 E HA 0.182 4.532 4.350 -0.000 0.000 0.569 46 E C 0.855 177.377 176.600 -0.131 0.000 0.320 46 E CA 0.007 56.291 56.400 -0.193 0.000 3.540 46 E CB 0.145 29.738 29.700 -0.179 0.000 2.366 46 E HN 0.528 nan 8.360 nan 0.000 0.353 47 W N 0.321 121.624 121.300 0.005 0.000 2.030 47 W HA 0.441 5.101 4.660 -0.000 0.000 0.371 47 W C 0.388 176.909 176.519 0.005 0.000 1.456 47 W CA -0.261 57.088 57.345 0.006 0.000 1.570 47 W CB -0.019 29.445 29.460 0.008 0.000 1.249 47 W HN 0.182 nan 8.180 nan 0.000 0.677 48 K N 1.058 121.621 120.400 0.273 0.000 2.616 48 K HA 0.295 4.615 4.320 -0.000 0.000 0.255 48 K C -0.977 175.678 176.600 0.093 0.000 0.995 48 K CA -0.718 55.655 56.287 0.144 0.000 0.860 48 K CB 0.560 33.120 32.500 0.099 0.000 1.264 48 K HN 0.355 nan 8.250 nan 0.000 0.451 49 D N 1.598 122.033 120.400 0.059 0.000 2.493 49 D HA 0.259 4.899 4.640 -0.000 0.000 0.240 49 D C 1.031 177.342 176.300 0.019 0.000 1.142 49 D CA 1.366 55.375 54.000 0.016 0.000 0.872 49 D CB 1.225 42.028 40.800 0.004 0.000 1.173 49 D HN 0.745 nan 8.370 nan 0.000 0.467 50 G N 0.582 109.385 108.800 0.004 0.000 2.557 50 G HA2 0.480 4.439 3.960 -0.000 0.000 0.292 50 G HA3 0.480 4.439 3.960 -0.000 0.000 0.292 50 G C -0.103 174.801 174.900 0.006 0.000 1.237 50 G CA -0.390 44.715 45.100 0.009 0.000 0.978 50 G HN 0.596 nan 8.290 nan 0.000 0.498 51 E N -0.975 119.235 120.200 0.017 0.000 2.480 51 E HA 0.470 4.820 4.350 -0.000 0.000 0.258 51 E C 0.627 177.231 176.600 0.006 0.000 0.984 51 E CA 0.043 56.461 56.400 0.030 0.000 0.930 51 E CB 0.140 29.866 29.700 0.043 0.000 0.936 51 E HN 1.254 nan 8.360 nan 0.000 0.466 52 A N 2.191 125.011 122.820 -0.001 0.000 2.407 52 A HA 0.566 4.886 4.320 -0.000 0.000 0.248 52 A C 0.040 177.550 177.584 -0.123 0.000 1.082 52 A CA -0.262 51.690 52.037 -0.142 0.000 0.785 52 A CB 0.494 19.307 19.000 -0.312 0.000 1.020 52 A HN 1.211 nan 8.150 nan 0.000 0.489 53 L N 1.700 122.790 121.223 -0.222 0.000 2.307 53 L HA 0.730 5.070 4.340 -0.000 0.000 0.284 53 L C -1.453 175.255 176.870 -0.271 0.000 1.023 53 L CA -0.147 54.630 54.840 -0.105 0.000 0.810 53 L CB 0.704 42.727 42.059 -0.061 0.000 1.231 53 L HN 0.494 nan 8.230 nan 0.000 0.423 54 F N 6.045 125.998 119.950 0.006 0.000 2.403 54 F HA 0.523 5.050 4.527 -0.001 0.000 0.355 54 F C -0.488 175.314 175.800 0.003 0.000 1.119 54 F CA -0.399 57.606 58.000 0.009 0.000 1.007 54 F CB 1.261 40.264 39.000 0.006 0.000 1.194 54 F HN 0.232 nan 8.300 nan 0.000 0.443 55 L N 4.114 125.411 121.223 0.122 0.000 2.319 55 L HA 0.531 4.871 4.340 -0.000 0.000 0.281 55 L C 0.011 176.907 176.870 0.043 0.000 1.005 55 L CA -1.084 53.797 54.840 0.068 0.000 0.828 55 L CB 1.461 43.538 42.059 0.030 0.000 1.227 55 L HN 0.410 nan 8.230 nan 0.000 0.415 56 R N 2.160 122.666 120.500 0.010 0.000 2.442 56 R HA 0.301 4.640 4.340 -0.000 0.000 0.291 56 R C -1.242 174.966 176.300 -0.154 0.000 1.069 56 R CA 0.026 56.087 56.100 -0.065 0.000 1.022 56 R CB 0.219 30.485 30.300 -0.056 0.000 0.976 56 R HN 0.595 nan 8.270 nan 0.000 0.443 57 C N 4.632 123.723 119.300 -0.349 0.000 2.507 57 C HA 0.608 5.068 4.460 -0.000 0.000 0.319 57 C C -0.805 173.811 174.990 -0.624 0.000 1.208 57 C CA -1.031 57.693 59.018 -0.491 0.000 1.619 57 C CB 1.526 28.845 27.740 -0.701 0.000 2.230 57 C HN 0.824 nan 8.230 nan 0.000 0.492 58 N N 1.991 120.469 118.700 -0.370 0.000 2.319 58 N HA 0.768 5.508 4.740 -0.000 0.000 0.305 58 N C -1.142 174.252 175.510 -0.193 0.000 1.103 58 N CA -0.364 52.498 53.050 -0.313 0.000 0.815 58 N CB 2.323 40.718 38.487 -0.152 0.000 1.288 58 N HN 0.750 nan 8.380 nan 0.000 0.493 59 I N 0.171 120.592 120.570 -0.247 0.000 2.841 59 I HA 0.460 4.630 4.170 -0.000 0.000 0.298 59 I C -1.715 174.273 176.117 -0.216 0.000 1.304 59 I CA -0.713 60.552 61.300 -0.057 0.000 1.019 59 I CB 1.807 39.849 38.000 0.069 0.000 1.282 59 I HN 0.445 nan 8.210 nan 0.000 0.432 60 W N 6.295 127.592 121.300 -0.005 0.000 2.719 60 W HA 0.765 5.426 4.660 0.002 0.000 0.352 60 W C 0.553 177.074 176.519 0.003 0.000 1.085 60 W CA 0.096 57.435 57.345 -0.011 0.000 1.187 60 W CB 1.249 30.704 29.460 -0.008 0.000 1.417 60 W HN 0.627 nan 8.180 nan 0.000 0.557 61 R N 0.033 120.692 120.500 0.264 0.000 3.923 61 R HA -0.293 4.046 4.340 -0.000 0.000 0.400 61 R C 1.471 177.845 176.300 0.124 0.000 0.241 61 R CA 1.758 57.975 56.100 0.193 0.000 1.284 61 R CB -1.047 29.368 30.300 0.193 0.000 1.006 61 R HN 0.510 nan 8.270 nan 0.000 0.559 62 E N 0.457 120.724 120.200 0.110 0.000 2.051 62 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 62 E C 2.091 178.733 176.600 0.069 0.000 0.991 62 E CA 1.739 58.189 56.400 0.084 0.000 0.799 62 E CB -0.445 29.297 29.700 0.070 0.000 0.748 62 E HN 0.565 nan 8.360 nan 0.000 0.449 63 A N 1.648 124.513 122.820 0.076 0.000 1.940 63 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 63 A C 2.431 180.049 177.584 0.056 0.000 1.176 63 A CA 2.300 54.377 52.037 0.067 0.000 0.631 63 A CB -0.610 18.440 19.000 0.084 0.000 0.814 63 A HN 0.277 nan 8.150 nan 0.000 0.446 64 A N -0.174 122.674 122.820 0.047 0.000 1.898 64 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 64 A C 1.891 179.466 177.584 -0.015 0.000 1.181 64 A CA 1.627 53.662 52.037 -0.003 0.000 0.620 64 A CB -0.550 18.394 19.000 -0.094 0.000 0.819 64 A HN 0.638 nan 8.150 nan 0.000 0.442 65 E N 0.130 120.334 120.200 0.006 0.000 2.085 65 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 65 E C 1.731 178.344 176.600 0.022 0.000 0.994 65 E CA 1.212 57.628 56.400 0.027 0.000 0.801 65 E CB -0.213 29.532 29.700 0.075 0.000 0.743 65 E HN 0.541 nan 8.360 nan 0.000 0.453 66 N N 0.442 119.156 118.700 0.023 0.000 2.188 66 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 66 N C 1.926 177.430 175.510 -0.010 0.000 1.018 66 N CA 0.708 53.765 53.050 0.012 0.000 0.858 66 N CB -0.286 38.211 38.487 0.017 0.000 0.989 66 N HN 0.010 nan 8.380 nan 0.000 0.426 67 V N 1.671 121.576 119.914 -0.015 0.000 2.295 67 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 67 V C 2.389 178.442 176.094 -0.068 0.000 1.049 67 V CA 1.845 64.110 62.300 -0.058 0.000 1.024 67 V CB -0.885 30.915 31.823 -0.038 0.000 0.648 67 V HN 0.295 nan 8.190 nan 0.000 0.447 68 A N -1.105 121.693 122.820 -0.037 0.000 1.972 68 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 68 A C 2.214 179.785 177.584 -0.022 0.000 1.169 68 A CA 1.835 53.853 52.037 -0.032 0.000 0.635 68 A CB -0.438 18.548 19.000 -0.024 0.000 0.810 68 A HN 0.606 nan 8.150 nan 0.000 0.446 69 E N -0.631 119.561 120.200 -0.012 0.000 2.216 69 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 69 E C 1.478 178.066 176.600 -0.019 0.000 0.988 69 E CA 1.056 57.453 56.400 -0.006 0.000 0.834 69 E CB 0.132 29.836 29.700 0.006 0.000 0.772 69 E HN 0.621 nan 8.360 nan 0.000 0.479 70 S N -0.575 115.103 115.700 -0.036 0.000 2.575 70 S HA 0.227 4.697 4.470 -0.000 0.000 0.230 70 S C 0.448 175.011 174.600 -0.063 0.000 1.062 70 S CA -0.204 57.971 58.200 -0.042 0.000 0.913 70 S CB 0.818 63.993 63.200 -0.042 0.000 0.837 70 S HN 0.019 nan 8.310 nan 0.000 0.487 71 L N 1.960 123.129 121.223 -0.091 0.000 2.319 71 L HA 0.699 5.039 4.340 -0.000 0.000 0.267 71 L C 0.058 176.866 176.870 -0.104 0.000 1.011 71 L CA -0.548 54.218 54.840 -0.122 0.000 0.818 71 L CB 2.095 44.024 42.059 -0.216 0.000 1.316 71 L HN 0.160 nan 8.230 nan 0.000 0.432 72 T N -2.438 112.061 114.554 -0.092 0.000 2.754 72 T HA 0.343 4.692 4.350 -0.000 0.000 0.296 72 T C -0.461 174.204 174.700 -0.058 0.000 1.205 72 T CA -1.020 61.042 62.100 -0.064 0.000 1.009 72 T CB 1.595 70.440 68.868 -0.039 0.000 1.368 72 T HN 0.592 nan 8.240 nan 0.000 0.509 73 R N 0.214 120.695 120.500 -0.031 0.000 2.523 73 R HA 0.249 4.589 4.340 -0.000 0.000 0.281 73 R C 1.390 177.679 176.300 -0.019 0.000 0.969 73 R CA 1.921 58.012 56.100 -0.015 0.000 1.093 73 R CB -0.867 29.432 30.300 -0.002 0.000 0.917 73 R HN 1.551 nan 8.270 nan 0.000 0.408 74 G N 2.567 111.358 108.800 -0.015 0.000 2.253 74 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 74 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 74 G C 0.021 174.906 174.900 -0.025 0.000 0.998 74 G CA 0.331 45.421 45.100 -0.017 0.000 0.621 74 G HN 0.674 nan 8.290 nan 0.000 0.524 75 S N 1.026 116.701 115.700 -0.041 0.000 2.544 75 S HA 0.288 4.758 4.470 -0.000 0.000 0.290 75 S C 0.782 175.357 174.600 -0.041 0.000 1.276 75 S CA 0.059 58.230 58.200 -0.049 0.000 1.075 75 S CB 0.799 63.948 63.200 -0.085 0.000 0.849 75 S HN 0.634 nan 8.310 nan 0.000 0.494 76 R N 2.696 123.187 120.500 -0.015 0.000 2.340 76 R HA 0.430 4.770 4.340 -0.000 0.000 0.300 76 R C -0.414 175.870 176.300 -0.027 0.000 1.069 76 R CA -0.330 55.768 56.100 -0.003 0.000 0.984 76 R CB 0.268 30.597 30.300 0.049 0.000 1.003 76 R HN 0.502 nan 8.270 nan 0.000 0.459 77 V N 2.123 122.017 119.914 -0.033 0.000 3.078 77 V HA 0.607 4.727 4.120 -0.000 0.000 0.311 77 V C -0.511 175.570 176.094 -0.022 0.000 1.138 77 V CA -1.098 61.178 62.300 -0.041 0.000 1.007 77 V CB 2.080 33.861 31.823 -0.070 0.000 1.045 77 V HN 0.679 nan 8.190 nan 0.000 0.432 78 I N 2.175 122.734 120.570 -0.018 0.000 2.404 78 I HA 0.725 4.895 4.170 -0.000 0.000 0.293 78 I C -0.918 175.208 176.117 0.015 0.000 0.992 78 I CA -0.957 60.339 61.300 -0.006 0.000 1.149 78 I CB 2.014 40.005 38.000 -0.014 0.000 1.315 78 I HN 0.459 nan 8.210 nan 0.000 0.446 79 V N 3.984 123.916 119.914 0.030 0.000 2.686 79 V HA 0.486 4.606 4.120 -0.000 0.000 0.306 79 V C -0.103 176.015 176.094 0.040 0.000 1.065 79 V CA -0.536 61.797 62.300 0.056 0.000 0.894 79 V CB 2.248 34.130 31.823 0.099 0.000 1.004 79 V HN 0.876 nan 8.190 nan 0.000 0.424 80 T N 0.885 115.463 114.554 0.039 0.000 2.885 80 T HA 0.974 5.324 4.350 -0.000 0.000 0.285 80 T C -0.015 174.708 174.700 0.037 0.000 1.019 80 T CA -0.133 61.985 62.100 0.030 0.000 1.010 80 T CB 2.109 70.991 68.868 0.023 0.000 1.022 80 T HN 1.405 nan 8.240 nan 0.000 0.466 81 G N 1.135 109.952 108.800 0.029 0.000 2.340 81 G HA2 0.548 4.508 3.960 -0.000 0.000 0.299 81 G HA3 0.548 4.508 3.960 -0.000 0.000 0.299 81 G C -1.956 172.956 174.900 0.021 0.000 1.291 81 G CA -1.207 43.910 45.100 0.030 0.000 0.841 81 G HN 0.764 nan 8.290 nan 0.000 0.500 82 R N -0.498 120.014 120.500 0.020 0.000 2.514 82 R HA 0.624 4.963 4.340 -0.000 0.000 0.301 82 R C -0.155 176.152 176.300 0.012 0.000 0.962 82 R CA -0.617 55.492 56.100 0.014 0.000 0.882 82 R CB 1.870 32.178 30.300 0.014 0.000 1.143 82 R HN 0.379 nan 8.270 nan 0.000 0.452 83 L N 3.592 124.820 121.223 0.008 0.000 2.360 83 L HA 0.272 4.612 4.340 -0.000 0.000 0.276 83 L C 0.099 176.973 176.870 0.007 0.000 1.121 83 L CA 0.138 54.982 54.840 0.006 0.000 0.845 83 L CB 0.304 42.367 42.059 0.006 0.000 1.143 83 L HN 0.316 nan 8.230 nan 0.000 0.452 84 K N 3.387 123.791 120.400 0.007 0.000 2.375 84 K HA 0.388 4.708 4.320 -0.000 0.000 0.249 84 K C -0.989 175.615 176.600 0.007 0.000 0.942 84 K CA -0.781 55.511 56.287 0.009 0.000 0.806 84 K CB 2.280 34.789 32.500 0.015 0.000 1.227 84 K HN 0.408 nan 8.250 nan 0.000 0.430 85 Q N 1.708 121.512 119.800 0.006 0.000 2.331 85 Q HA 0.269 4.609 4.340 -0.000 0.000 0.257 85 Q C -0.689 175.315 176.000 0.007 0.000 0.957 85 Q CA -0.390 55.416 55.803 0.005 0.000 0.923 85 Q CB 1.162 29.903 28.738 0.004 0.000 1.212 85 Q HN 0.346 nan 8.270 nan 0.000 0.443 86 R N 1.703 122.207 120.500 0.006 0.000 2.474 86 R HA 0.487 4.827 4.340 -0.000 0.000 0.295 86 R C -1.012 175.291 176.300 0.005 0.000 0.980 86 R CA -0.327 55.778 56.100 0.008 0.000 0.934 86 R CB 1.244 31.549 30.300 0.008 0.000 1.101 86 R HN 0.564 nan 8.270 nan 0.000 0.469 87 S N 2.269 117.972 115.700 0.006 0.000 2.525 87 S HA 0.652 5.122 4.470 -0.000 0.000 0.278 87 S C -0.281 174.321 174.600 0.003 0.000 1.234 87 S CA -0.293 57.910 58.200 0.004 0.000 1.058 87 S CB 1.134 64.337 63.200 0.005 0.000 0.983 87 S HN 0.495 nan 8.310 nan 0.000 0.495 88 F N 0.648 120.599 119.950 0.000 0.000 2.746 88 F HA 0.870 5.397 4.527 -0.000 0.000 0.378 88 F C -0.056 175.744 175.800 -0.001 0.000 1.165 88 F CA -1.022 56.977 58.000 -0.001 0.000 1.089 88 F CB 0.405 39.402 39.000 -0.005 0.000 1.439 88 F HN 0.630 nan 8.300 nan 0.000 0.516 89 E N 1.362 121.561 120.200 -0.002 0.000 2.281 89 E HA 0.314 4.664 4.350 -0.000 0.000 0.266 89 E C -1.097 175.501 176.600 -0.004 0.000 0.893 89 E CA -0.178 56.220 56.400 -0.002 0.000 0.798 89 E CB 1.685 31.385 29.700 -0.001 0.000 1.245 89 E HN 0.930 nan 8.360 nan 0.000 0.410 90 T N 2.402 116.954 114.554 -0.004 0.000 2.868 90 T HA 0.194 4.544 4.350 -0.000 0.000 0.292 90 T C 1.120 175.817 174.700 -0.004 0.000 1.028 90 T CA -0.229 61.868 62.100 -0.005 0.000 1.059 90 T CB 0.701 69.566 68.868 -0.005 0.000 0.991 90 T HN 0.415 nan 8.240 nan 0.000 0.531 91 R N 1.457 121.954 120.500 -0.005 0.000 2.357 91 R HA 0.030 4.370 4.340 -0.000 0.000 0.202 91 R C 0.547 176.844 176.300 -0.004 0.000 1.047 91 R CA 0.622 56.719 56.100 -0.004 0.000 1.034 91 R CB 0.004 30.301 30.300 -0.005 0.000 0.875 91 R HN 0.622 nan 8.270 nan 0.000 0.473 92 E N -1.701 118.496 120.200 -0.004 0.000 2.603 92 E HA 0.171 4.521 4.350 -0.000 0.000 0.211 92 E C 0.741 177.340 176.600 -0.002 0.000 0.995 92 E CA 0.436 56.834 56.400 -0.003 0.000 0.990 92 E CB 1.052 30.750 29.700 -0.003 0.000 1.036 92 E HN 0.375 nan 8.360 nan 0.000 0.475 93 G N -0.636 108.163 108.800 -0.002 0.000 2.308 93 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.221 93 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.221 93 G C 0.516 175.416 174.900 -0.001 0.000 1.032 93 G CA 0.127 45.227 45.100 -0.001 0.000 0.623 93 G HN 0.531 nan 8.290 nan 0.000 0.506 94 E N 0.491 120.690 120.200 -0.002 0.000 2.373 94 E HA 0.737 5.087 4.350 -0.000 0.000 0.263 94 E C 0.158 176.758 176.600 -0.001 0.000 1.073 94 E CA 0.793 57.193 56.400 -0.001 0.000 0.894 94 E CB 0.107 29.806 29.700 -0.002 0.000 1.008 94 E HN 1.839 nan 8.360 nan 0.000 0.420 95 K N 3.086 123.485 120.400 -0.001 0.000 2.292 95 K HA 0.503 4.823 4.320 -0.000 0.000 0.270 95 K C -0.170 176.430 176.600 -0.001 0.000 1.062 95 K CA -0.697 55.589 56.287 -0.001 0.000 0.916 95 K CB 0.501 33.001 32.500 0.000 0.000 1.166 95 K HN 0.426 nan 8.250 nan 0.000 0.458 96 R N 1.903 122.402 120.500 -0.002 0.000 2.294 96 R HA 0.381 4.721 4.340 -0.000 0.000 0.319 96 R C 0.234 176.533 176.300 -0.001 0.000 0.984 96 R CA -0.307 55.792 56.100 -0.002 0.000 0.861 96 R CB 1.609 31.907 30.300 -0.004 0.000 1.104 96 R HN 0.926 nan 8.270 nan 0.000 0.451 97 T N -1.395 113.159 114.554 -0.000 0.000 2.899 97 T HA 0.513 4.863 4.350 -0.000 0.000 0.284 97 T C 0.055 174.755 174.700 0.000 0.000 1.004 97 T CA -0.663 61.438 62.100 0.001 0.000 1.043 97 T CB 1.607 70.476 68.868 0.002 0.000 1.013 97 T HN 0.253 nan 8.240 nan 0.000 0.518 98 V N 1.674 121.589 119.914 0.000 0.000 2.888 98 V HA 0.572 4.692 4.120 -0.000 0.000 0.309 98 V C -0.911 175.184 176.094 0.002 0.000 1.114 98 V CA -0.890 61.411 62.300 0.001 0.000 0.940 98 V CB 2.383 34.205 31.823 -0.002 0.000 1.021 98 V HN 0.995 nan 8.190 nan 0.000 0.426 99 V N 6.087 126.004 119.914 0.005 0.000 2.461 99 V HA 0.518 4.638 4.120 -0.000 0.000 0.275 99 V C 0.135 176.229 176.094 0.000 0.000 1.047 99 V CA -0.124 62.179 62.300 0.005 0.000 0.955 99 V CB 1.048 32.876 31.823 0.008 0.000 0.988 99 V HN 0.976 nan 8.190 nan 0.000 0.471 100 E N 2.792 122.989 120.200 -0.006 0.000 2.378 100 E HA 0.628 4.978 4.350 -0.000 0.000 0.265 100 E C -1.553 175.037 176.600 -0.018 0.000 0.932 100 E CA -0.972 55.416 56.400 -0.020 0.000 0.795 100 E CB 2.650 32.330 29.700 -0.033 0.000 1.296 100 E HN 0.379 nan 8.360 nan 0.000 0.438 101 V N 1.757 121.650 119.914 -0.036 0.000 2.350 101 V HA 0.161 4.281 4.120 -0.000 0.000 0.276 101 V C -0.283 175.794 176.094 -0.029 0.000 1.028 101 V CA -0.529 61.756 62.300 -0.025 0.000 0.860 101 V CB 1.059 32.869 31.823 -0.022 0.000 0.990 101 V HN 0.593 nan 8.190 nan 0.000 0.453 102 E N 4.082 124.288 120.200 0.009 0.000 2.070 102 E HA 0.263 4.613 4.350 -0.000 0.000 0.282 102 E C -0.490 176.138 176.600 0.048 0.000 1.104 102 E CA -0.053 56.374 56.400 0.046 0.000 0.876 102 E CB 0.919 30.658 29.700 0.065 0.000 1.055 102 E HN 0.502 nan 8.360 nan 0.000 0.401 103 V N 5.657 125.601 119.914 0.050 0.000 2.572 103 V HA -0.007 4.113 4.120 -0.000 0.000 0.291 103 V C 0.793 176.936 176.094 0.082 0.000 1.039 103 V CA 0.097 62.437 62.300 0.067 0.000 1.055 103 V CB 1.218 33.097 31.823 0.092 0.000 0.969 103 V HN 0.755 nan 8.190 nan 0.000 0.482 104 D N 2.196 122.635 120.400 0.065 0.000 2.320 104 D HA 0.105 4.745 4.640 -0.000 0.000 0.228 104 D C 0.561 176.896 176.300 0.059 0.000 0.978 104 D CA 0.901 54.935 54.000 0.057 0.000 0.905 104 D CB 0.563 41.386 40.800 0.039 0.000 1.051 104 D HN 0.640 nan 8.370 nan 0.000 0.471 105 E N -0.026 120.207 120.200 0.054 0.000 2.340 105 E HA 0.586 4.936 4.350 -0.000 0.000 0.273 105 E C -0.724 175.909 176.600 0.055 0.000 0.891 105 E CA -0.590 55.840 56.400 0.049 0.000 0.757 105 E CB 3.336 33.055 29.700 0.032 0.000 1.231 105 E HN 0.034 nan 8.360 nan 0.000 0.439 106 I N -0.243 120.357 120.570 0.050 0.000 2.827 106 I HA 0.705 4.875 4.170 -0.000 0.000 0.298 106 I C -1.326 174.794 176.117 0.006 0.000 1.235 106 I CA -0.355 60.969 61.300 0.040 0.000 1.021 106 I CB 2.214 40.259 38.000 0.075 0.000 1.259 106 I HN 0.632 nan 8.210 nan 0.000 0.427 107 G N 5.226 114.018 108.800 -0.013 0.000 2.698 107 G HA2 0.579 4.539 3.960 -0.000 0.000 0.293 107 G HA3 0.579 4.539 3.960 -0.000 0.000 0.293 107 G C -3.308 171.568 174.900 -0.040 0.000 1.437 107 G CA -1.012 44.072 45.100 -0.027 0.000 0.852 107 G HN 0.343 nan 8.290 nan 0.000 0.499 108 P HA 0.244 nan 4.420 nan 0.000 0.276 108 P C 0.300 177.579 177.300 -0.035 0.000 1.235 108 P CA 0.036 63.110 63.100 -0.044 0.000 0.772 108 P CB 1.605 33.281 31.700 -0.041 0.000 0.871 109 S N 2.975 118.655 115.700 -0.035 0.000 2.562 109 S HA 0.107 4.576 4.470 -0.000 0.000 0.281 109 S C 1.203 175.776 174.600 -0.046 0.000 1.333 109 S CA -0.485 57.688 58.200 -0.045 0.000 1.052 109 S CB -0.303 62.865 63.200 -0.053 0.000 0.884 109 S HN 0.352 nan 8.310 nan 0.000 0.506 110 L N 4.256 125.442 121.223 -0.061 0.000 2.629 110 L HA 0.189 4.529 4.340 -0.000 0.000 0.230 110 L C 2.258 179.065 176.870 -0.107 0.000 1.151 110 L CA -0.072 54.732 54.840 -0.060 0.000 0.924 110 L CB -0.440 41.590 42.059 -0.049 0.000 1.137 110 L HN 0.682 nan 8.230 nan 0.000 0.457 111 R N 1.247 121.636 120.500 -0.184 0.000 2.082 111 R HA -0.206 4.134 4.340 -0.000 0.000 0.234 111 R C 1.036 177.078 176.300 -0.429 0.000 1.136 111 R CA 2.212 58.075 56.100 -0.394 0.000 0.935 111 R CB -0.302 29.650 30.300 -0.580 0.000 0.842 111 R HN 0.338 nan 8.270 nan 0.000 0.430 112 Y N -1.400 118.883 120.300 -0.029 0.000 2.612 112 Y HA 0.589 5.140 4.550 0.001 0.000 0.250 112 Y C -0.051 175.836 175.900 -0.022 0.000 1.175 112 Y CA -0.323 57.762 58.100 -0.024 0.000 1.205 112 Y CB 0.993 39.437 38.460 -0.028 0.000 1.201 112 Y HN 0.226 nan 8.280 nan 0.000 0.532 113 A N 0.224 123.089 122.820 0.075 0.000 2.556 113 A HA 0.721 5.041 4.320 -0.000 0.000 0.294 113 A C -0.219 177.371 177.584 0.011 0.000 1.091 113 A CA -0.516 51.547 52.037 0.043 0.000 0.704 113 A CB 0.870 19.893 19.000 0.038 0.000 1.300 113 A HN 0.084 nan 8.150 nan 0.000 0.406 114 T N -1.316 113.243 114.554 0.008 0.000 2.948 114 T HA 0.875 5.225 4.350 -0.000 0.000 0.285 114 T C -0.149 174.548 174.700 -0.004 0.000 1.019 114 T CA -0.093 62.006 62.100 -0.001 0.000 1.013 114 T CB 1.725 70.593 68.868 0.001 0.000 1.117 114 T HN 2.211 nan 8.240 nan 0.000 0.533 115 A N 0.025 122.841 122.820 -0.007 0.000 2.488 115 A HA 0.815 5.135 4.320 -0.000 0.000 0.298 115 A C -0.295 177.284 177.584 -0.007 0.000 1.044 115 A CA -0.884 51.148 52.037 -0.009 0.000 0.693 115 A CB 0.946 19.939 19.000 -0.013 0.000 1.272 115 A HN 1.353 nan 8.150 nan 0.000 0.402 116 K N 1.288 121.684 120.400 -0.007 0.000 2.264 116 K HA 0.630 4.950 4.320 -0.000 0.000 0.277 116 K C -0.581 176.015 176.600 -0.005 0.000 1.067 116 K CA -0.370 55.914 56.287 -0.005 0.000 0.900 116 K CB 0.823 33.320 32.500 -0.004 0.000 1.124 116 K HN 1.026 nan 8.250 nan 0.000 0.469 117 V N 3.481 123.392 119.914 -0.005 0.000 2.465 117 V HA 0.354 4.474 4.120 -0.000 0.000 0.279 117 V C -0.223 175.870 176.094 -0.002 0.000 1.045 117 V CA -1.056 61.242 62.300 -0.004 0.000 0.938 117 V CB 1.412 33.232 31.823 -0.005 0.000 0.986 117 V HN 0.939 nan 8.190 nan 0.000 0.467 118 N N 4.189 122.889 118.700 -0.000 0.000 2.491 118 N HA 0.315 5.055 4.740 -0.000 0.000 0.274 118 N C -0.704 174.809 175.510 0.004 0.000 1.023 118 N CA -0.585 52.466 53.050 0.002 0.000 0.902 118 N CB 2.094 40.583 38.487 0.003 0.000 1.267 118 N HN 0.560 nan 8.380 nan 0.000 0.503 119 K N 1.195 121.598 120.400 0.005 0.000 2.298 119 K HA 0.380 4.700 4.320 -0.000 0.000 0.280 119 K C 0.456 177.062 176.600 0.009 0.000 1.032 119 K CA -0.277 56.014 56.287 0.007 0.000 0.958 119 K CB 1.189 33.693 32.500 0.006 0.000 0.978 119 K HN 0.548 nan 8.250 nan 0.000 0.472 120 A N 0.000 122.827 122.820 0.012 0.000 2.254 120 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 120 A CA 0.000 52.046 52.037 0.015 0.000 0.836 120 A CB 0.000 19.012 19.000 0.020 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486