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 1i8l_1_C DATA FIRST_RESID 3 DATA SEQUENCE MHVAQPAVVL ASSRGIASFV cEYASPGKAT EVRVTVLRQA DSQVTEVcAA DATA SEQUENCE TYMMGNELTF LDDSIcTGTS SGNQVNLTIQ GLRAMDTGLY IcKVELMYPP DATA SEQUENCE PYYLGIGNGA QIYVIDPE 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.361 176.300 0.102 0.000 1.140 3 M CA 0.000 55.344 55.300 0.074 0.000 0.988 3 M CB 0.000 32.616 32.600 0.026 0.000 1.302 4 H N 3.893 122.983 119.070 0.034 0.000 2.580 4 H HA 0.666 5.222 4.556 0.000 0.000 0.322 4 H C -1.852 173.522 175.328 0.077 0.000 1.082 4 H CA -0.036 56.040 56.048 0.046 0.000 1.383 4 H CB 1.205 30.985 29.762 0.030 0.000 1.450 4 H HN 0.546 nan 8.280 nan 0.000 0.505 5 V N 4.240 123.873 119.914 -0.468 0.000 2.531 5 V HA 0.498 4.618 4.120 0.000 0.000 0.301 5 V C -0.247 175.630 176.094 -0.362 0.000 1.034 5 V CA -0.713 61.453 62.300 -0.223 0.000 0.865 5 V CB 1.233 33.018 31.823 -0.063 0.000 0.995 5 V HN 0.918 nan 8.190 nan 0.000 0.424 6 A N 5.242 128.002 122.820 -0.101 0.000 2.342 6 A HA 0.924 5.244 4.320 0.000 0.000 0.323 6 A C -0.584 177.043 177.584 0.071 0.000 1.125 6 A CA -0.595 51.442 52.037 -0.000 0.000 0.785 6 A CB 1.521 20.609 19.000 0.147 0.000 1.221 6 A HN 0.907 nan 8.150 nan 0.000 0.463 7 Q N 1.928 121.772 119.800 0.074 0.000 2.456 7 Q HA 0.686 5.026 4.340 0.000 0.000 0.284 7 Q C -2.918 173.120 176.000 0.064 0.000 1.061 7 Q CA -2.062 53.814 55.803 0.121 0.000 0.799 7 Q CB 1.727 30.560 28.738 0.157 0.000 1.445 7 Q HN 0.491 nan 8.270 nan 0.000 0.411 8 P HA -0.018 nan 4.420 nan 0.000 0.266 8 P C -0.127 177.151 177.300 -0.036 0.000 1.195 8 P CA 0.338 63.453 63.100 0.025 0.000 0.768 8 P CB 1.038 32.767 31.700 0.048 0.000 0.838 9 A N 3.309 126.121 122.820 -0.014 0.000 1.968 9 A HA 0.110 4.430 4.320 0.000 0.000 0.217 9 A C 0.924 178.484 177.584 -0.040 0.000 1.169 9 A CA 1.232 53.256 52.037 -0.022 0.000 0.638 9 A CB -0.115 18.890 19.000 0.008 0.000 0.812 9 A HN 0.457 nan 8.150 nan 0.000 0.446 10 V N -1.005 118.895 119.914 -0.023 0.000 2.932 10 V HA 0.528 4.648 4.120 0.000 0.000 0.307 10 V C -1.351 174.741 176.094 -0.003 0.000 1.147 10 V CA -0.547 61.749 62.300 -0.007 0.000 0.951 10 V CB 2.102 33.986 31.823 0.102 0.000 1.031 10 V HN 0.024 nan 8.190 nan 0.000 0.426 11 V N 3.793 123.692 119.914 -0.025 0.000 2.777 11 V HA 0.768 4.888 4.120 0.000 0.000 0.306 11 V C -0.104 176.004 176.094 0.023 0.000 1.112 11 V CA -0.499 61.797 62.300 -0.006 0.000 0.917 11 V CB 1.793 33.590 31.823 -0.043 0.000 1.018 11 V HN 1.023 nan 8.190 nan 0.000 0.426 12 L N 2.647 123.913 121.223 0.071 0.000 2.322 12 L HA 1.066 5.406 4.340 0.000 0.000 0.279 12 L C 0.826 177.718 176.870 0.036 0.000 1.036 12 L CA -0.054 54.847 54.840 0.102 0.000 0.807 12 L CB 0.866 42.990 42.059 0.109 0.000 1.226 12 L HN 1.165 nan 8.230 nan 0.000 0.433 13 A N 1.770 124.605 122.820 0.025 0.000 2.262 13 A HA 0.722 5.042 4.320 0.000 0.000 0.275 13 A C 0.985 178.573 177.584 0.007 0.000 1.402 13 A CA 0.568 52.605 52.037 -0.001 0.000 0.817 13 A CB -0.279 18.716 19.000 -0.007 0.000 1.271 13 A HN 2.422 nan 8.150 nan 0.000 0.520 14 S N -2.718 112.982 115.700 0.000 0.000 2.715 14 S HA 0.467 4.937 4.470 0.000 0.000 0.307 14 S C 0.968 175.570 174.600 0.003 0.000 1.119 14 S CA 0.196 58.397 58.200 0.001 0.000 0.937 14 S CB 1.179 64.376 63.200 -0.005 0.000 1.150 14 S HN 1.507 nan 8.310 nan 0.000 0.521 15 S N 0.882 116.583 115.700 0.002 0.000 2.374 15 S HA -0.181 4.289 4.470 0.000 0.000 0.227 15 S C 2.256 176.857 174.600 0.002 0.000 1.037 15 S CA 1.444 59.645 58.200 0.003 0.000 1.024 15 S CB -1.538 61.663 63.200 0.001 0.000 0.861 15 S HN 1.181 nan 8.310 nan 0.000 0.456 16 R N 1.652 122.152 120.500 -0.001 0.000 2.190 16 R HA 0.445 4.785 4.340 0.000 0.000 0.209 16 R C 2.275 178.574 176.300 -0.001 0.000 1.100 16 R CA 1.520 57.619 56.100 -0.002 0.000 0.887 16 R CB -1.744 28.553 30.300 -0.006 0.000 0.767 16 R HN 1.114 nan 8.270 nan 0.000 0.466 17 G N -1.882 106.915 108.800 -0.006 0.000 4.496 17 G HA2 0.335 4.295 3.960 0.000 0.000 0.211 17 G HA3 0.335 4.295 3.960 0.000 0.000 0.211 17 G C -0.666 174.223 174.900 -0.017 0.000 0.831 17 G CA -0.154 44.942 45.100 -0.006 0.000 0.815 17 G HN 0.302 nan 8.290 nan 0.000 0.528 18 I N 2.329 122.886 120.570 -0.021 0.000 2.395 18 I HA 0.660 4.830 4.170 0.000 0.000 0.289 18 I C 0.484 176.581 176.117 -0.034 0.000 1.023 18 I CA -0.694 60.587 61.300 -0.032 0.000 1.350 18 I CB 1.658 39.639 38.000 -0.031 0.000 1.409 18 I HN 0.187 nan 8.210 nan 0.000 0.507 19 A N 4.692 127.484 122.820 -0.046 0.000 2.374 19 A HA 0.887 5.207 4.320 0.000 0.000 0.305 19 A C -0.600 176.987 177.584 0.005 0.000 1.053 19 A CA -0.413 51.603 52.037 -0.035 0.000 0.726 19 A CB 1.219 20.158 19.000 -0.102 0.000 1.229 19 A HN 0.585 nan 8.150 nan 0.000 0.431 20 S N 0.259 115.991 115.700 0.053 0.000 2.671 20 S HA 0.981 5.451 4.470 0.000 0.000 0.299 20 S C -0.990 173.757 174.600 0.246 0.000 1.116 20 S CA -0.411 57.818 58.200 0.050 0.000 0.912 20 S CB 1.512 64.695 63.200 -0.027 0.000 1.130 20 S HN 1.594 nan 8.310 nan 0.000 0.501 21 F N -2.044 117.872 119.950 -0.057 0.000 2.804 21 F HA 0.584 5.111 4.527 0.000 0.000 0.320 21 F C -2.092 173.698 175.800 -0.017 0.000 1.135 21 F CA -1.253 56.726 58.000 -0.035 0.000 0.947 21 F CB 0.181 39.159 39.000 -0.036 0.000 1.260 21 F HN 0.321 nan 8.300 nan 0.000 0.447 22 V N 2.046 122.051 119.914 0.151 0.000 2.427 22 V HA 0.510 4.630 4.120 0.000 0.000 0.286 22 V C -0.491 175.699 176.094 0.159 0.000 1.034 22 V CA -0.610 61.717 62.300 0.045 0.000 0.893 22 V CB 1.392 33.237 31.823 0.036 0.000 0.982 22 V HN 1.067 nan 8.190 nan 0.000 0.452 23 c N 5.313 123.967 118.600 0.092 0.000 2.322 23 c HA 0.652 5.222 4.570 0.000 0.000 0.324 23 c C -0.211 173.961 174.090 0.138 0.000 1.284 23 c CA -0.376 56.055 56.329 0.171 0.000 1.606 23 c CB 0.274 42.898 42.510 0.190 0.000 2.251 23 c HN 1.028 nan 8.230 nan 0.000 0.502 24 E N 4.448 124.722 120.200 0.122 0.000 2.224 24 E HA 0.551 4.901 4.350 0.000 0.000 0.265 24 E C -1.617 175.038 176.600 0.092 0.000 0.878 24 E CA -0.450 55.980 56.400 0.050 0.000 0.759 24 E CB 1.316 31.022 29.700 0.010 0.000 1.164 24 E HN 0.762 nan 8.360 nan 0.000 0.414 25 Y N 0.993 121.318 120.300 0.043 0.000 2.549 25 Y HA 0.758 5.308 4.550 0.000 0.000 0.339 25 Y C -0.467 175.449 175.900 0.027 0.000 1.053 25 Y CA -1.411 56.705 58.100 0.027 0.000 1.105 25 Y CB 1.278 39.748 38.460 0.016 0.000 1.258 25 Y HN 0.370 nan 8.280 nan 0.000 0.478 26 A N 2.035 124.956 122.820 0.169 0.000 3.015 26 A HA 0.305 4.625 4.320 0.000 0.000 0.293 26 A C 0.351 177.973 177.584 0.064 0.000 1.572 26 A CA -0.357 51.719 52.037 0.065 0.000 1.274 26 A CB -1.152 17.898 19.000 0.082 0.000 1.156 26 A HN 0.721 nan 8.150 nan 0.000 0.562 27 S N 3.660 119.406 115.700 0.077 0.000 2.643 27 S HA 0.156 4.626 4.470 0.000 0.000 0.329 27 S C -1.425 173.132 174.600 -0.071 0.000 1.193 27 S CA -0.677 57.574 58.200 0.084 0.000 1.293 27 S CB -0.081 63.202 63.200 0.138 0.000 1.205 27 S HN 0.569 nan 8.310 nan 0.000 0.550 28 P HA 0.347 nan 4.420 nan 0.000 0.218 28 P C 0.373 177.557 177.300 -0.193 0.000 1.793 28 P CA 0.022 62.973 63.100 -0.249 0.000 0.941 28 P CB -0.557 30.873 31.700 -0.449 0.000 1.919 29 G N -0.827 107.914 108.800 -0.098 0.000 2.357 29 G HA2 0.271 4.231 3.960 0.000 0.000 0.289 29 G HA3 0.271 4.231 3.960 0.000 0.000 0.289 29 G C -0.911 173.976 174.900 -0.021 0.000 1.302 29 G CA -0.422 44.650 45.100 -0.048 0.000 0.936 29 G HN 0.253 nan 8.290 nan 0.000 0.513 30 K N -0.291 120.101 120.400 -0.013 0.000 2.165 30 K HA 0.758 5.078 4.320 0.000 0.000 0.270 30 K C 1.509 178.103 176.600 -0.009 0.000 1.091 30 K CA 1.348 57.630 56.287 -0.008 0.000 1.019 30 K CB -0.096 32.394 32.500 -0.017 0.000 1.101 30 K HN 2.229 nan 8.250 nan 0.000 0.397 31 A N 1.922 124.751 122.820 0.015 0.000 2.106 31 A HA -0.059 4.261 4.320 0.000 0.000 0.207 31 A C 2.154 179.727 177.584 -0.018 0.000 1.226 31 A CA 3.288 55.332 52.037 0.013 0.000 0.783 31 A CB -0.777 18.265 19.000 0.070 0.000 0.826 31 A HN 1.551 nan 8.150 nan 0.000 0.507 32 T N -2.091 112.460 114.554 -0.005 0.000 13.126 32 T HA -0.210 4.140 4.350 0.000 0.000 0.416 32 T C 0.395 175.081 174.700 -0.024 0.000 1.468 32 T CA 1.801 63.905 62.100 0.007 0.000 2.402 32 T CB -0.936 67.944 68.868 0.018 0.000 2.777 32 T HN 0.874 nan 8.240 nan 0.000 0.620 33 E N 1.002 121.179 120.200 -0.039 0.000 2.216 33 E HA 0.556 4.906 4.350 0.000 0.000 0.260 33 E C -1.526 174.956 176.600 -0.196 0.000 0.880 33 E CA -0.439 55.909 56.400 -0.087 0.000 0.765 33 E CB 1.604 31.344 29.700 0.067 0.000 1.174 33 E HN 0.267 nan 8.360 nan 0.000 0.417 34 V N 4.421 124.078 119.914 -0.428 0.000 2.656 34 V HA 0.500 4.620 4.120 0.000 0.000 0.307 34 V C -0.307 175.544 176.094 -0.405 0.000 1.051 34 V CA -0.843 61.164 62.300 -0.487 0.000 0.893 34 V CB 1.954 33.338 31.823 -0.731 0.000 0.999 34 V HN 0.586 nan 8.190 nan 0.000 0.426 35 R N 2.855 123.225 120.500 -0.217 0.000 2.437 35 R HA 0.773 5.113 4.340 0.000 0.000 0.310 35 R C -1.688 174.573 176.300 -0.064 0.000 0.955 35 R CA -0.387 55.645 56.100 -0.114 0.000 0.851 35 R CB 1.928 32.193 30.300 -0.059 0.000 1.161 35 R HN 0.566 nan 8.270 nan 0.000 0.446 36 V N 3.607 123.521 119.914 -0.001 0.000 2.459 36 V HA 0.449 4.569 4.120 0.000 0.000 0.295 36 V C -0.375 175.762 176.094 0.071 0.000 1.029 36 V CA -0.491 61.847 62.300 0.064 0.000 0.874 36 V CB 1.947 33.873 31.823 0.171 0.000 0.985 36 V HN 0.836 nan 8.190 nan 0.000 0.438 37 T N 3.736 118.348 114.554 0.097 0.000 2.881 37 T HA 0.542 4.892 4.350 0.000 0.000 0.290 37 T C -0.562 174.235 174.700 0.162 0.000 1.000 37 T CA -0.500 61.670 62.100 0.117 0.000 0.978 37 T CB 1.801 70.713 68.868 0.074 0.000 0.997 37 T HN 0.306 nan 8.240 nan 0.000 0.443 38 V N 4.554 124.591 119.914 0.205 0.000 2.350 38 V HA 0.443 4.563 4.120 0.000 0.000 0.276 38 V C -0.183 176.008 176.094 0.162 0.000 1.028 38 V CA -0.725 61.719 62.300 0.239 0.000 0.860 38 V CB 0.765 32.778 31.823 0.316 0.000 0.990 38 V HN 0.726 nan 8.190 nan 0.000 0.453 39 L N 5.269 126.556 121.223 0.107 0.000 2.325 39 L HA 0.631 4.971 4.340 0.000 0.000 0.278 39 L C 0.329 177.137 176.870 -0.104 0.000 1.023 39 L CA -0.553 54.294 54.840 0.012 0.000 0.811 39 L CB 1.696 43.758 42.059 0.006 0.000 1.249 39 L HN 0.499 nan 8.230 nan 0.000 0.431 40 R N 2.785 123.157 120.500 -0.214 0.000 2.310 40 R HA 0.277 4.617 4.340 0.000 0.000 0.324 40 R C -0.852 175.289 176.300 -0.265 0.000 0.955 40 R CA -0.475 55.353 56.100 -0.453 0.000 0.830 40 R CB 1.610 31.547 30.300 -0.605 0.000 1.154 40 R HN 0.601 nan 8.270 nan 0.000 0.458 41 Q N 2.448 122.110 119.800 -0.229 0.000 2.230 41 Q HA 0.634 4.974 4.340 0.000 0.000 0.253 41 Q C -1.684 174.239 176.000 -0.128 0.000 0.919 41 Q CA -0.470 55.252 55.803 -0.134 0.000 0.908 41 Q CB 1.795 30.479 28.738 -0.091 0.000 1.245 41 Q HN 0.717 nan 8.270 nan 0.000 0.437 42 A N 2.570 125.338 122.820 -0.087 0.000 2.547 42 A HA 0.494 4.814 4.320 0.000 0.000 0.300 42 A C -0.115 177.443 177.584 -0.042 0.000 1.061 42 A CA 0.200 52.198 52.037 -0.065 0.000 0.808 42 A CB 0.343 19.299 19.000 -0.074 0.000 1.304 42 A HN 1.149 nan 8.150 nan 0.000 0.393 43 D N 0.571 120.954 120.400 -0.029 0.000 3.076 43 D HA 0.056 4.696 4.640 0.000 0.000 0.218 43 D C 0.962 177.250 176.300 -0.020 0.000 1.156 43 D CA 2.118 56.106 54.000 -0.019 0.000 0.921 43 D CB -2.323 38.467 40.800 -0.017 0.000 1.113 43 D HN 2.299 nan 8.370 nan 0.000 0.418 44 S N -2.129 113.556 115.700 -0.025 0.000 3.228 44 S HA -0.180 4.290 4.470 0.000 0.000 0.282 44 S C 0.234 174.820 174.600 -0.024 0.000 1.286 44 S CA 1.226 59.412 58.200 -0.022 0.000 1.066 44 S CB -0.651 62.541 63.200 -0.014 0.000 1.277 44 S HN 1.073 nan 8.310 nan 0.000 0.661 45 Q N 1.559 121.340 119.800 -0.031 0.000 2.372 45 Q HA 0.457 4.797 4.340 0.000 0.000 0.259 45 Q C 0.155 176.129 176.000 -0.044 0.000 0.993 45 Q CA -0.248 55.536 55.803 -0.031 0.000 0.854 45 Q CB 1.459 30.181 28.738 -0.027 0.000 1.231 45 Q HN 0.481 nan 8.270 nan 0.000 0.462 46 V N 1.348 121.239 119.914 -0.037 0.000 2.924 46 V HA 0.661 4.781 4.120 0.000 0.000 0.305 46 V C 0.228 176.297 176.094 -0.043 0.000 1.073 46 V CA -0.291 61.982 62.300 -0.045 0.000 1.098 46 V CB 1.307 33.114 31.823 -0.028 0.000 1.000 46 V HN 0.673 nan 8.190 nan 0.000 0.484 47 T N 2.278 116.800 114.554 -0.054 0.000 3.172 47 T HA 0.267 4.617 4.350 0.000 0.000 0.320 47 T C -0.603 174.081 174.700 -0.027 0.000 1.085 47 T CA -0.501 61.575 62.100 -0.040 0.000 1.052 47 T CB 1.356 70.191 68.868 -0.056 0.000 1.107 47 T HN 0.883 nan 8.240 nan 0.000 0.458 48 E N 1.918 122.119 120.200 0.002 0.000 2.414 48 E HA 0.123 4.473 4.350 0.000 0.000 0.263 48 E C 0.414 177.040 176.600 0.044 0.000 1.000 48 E CA 0.056 56.473 56.400 0.029 0.000 0.914 48 E CB 1.359 31.081 29.700 0.036 0.000 0.948 48 E HN 0.305 nan 8.360 nan 0.000 0.444 49 V N 2.391 122.354 119.914 0.082 0.000 3.085 49 V HA 0.013 4.133 4.120 0.000 0.000 0.245 49 V C 0.508 176.691 176.094 0.150 0.000 1.114 49 V CA 0.700 63.070 62.300 0.116 0.000 1.108 49 V CB 0.184 32.114 31.823 0.179 0.000 0.798 49 V HN 0.938 nan 8.190 nan 0.000 0.471 50 c N -1.878 116.832 118.600 0.183 0.000 3.034 50 c HA 0.812 5.382 4.570 0.000 0.000 0.336 50 c C -0.729 173.511 174.090 0.250 0.000 1.304 50 c CA -0.697 55.783 56.329 0.252 0.000 1.197 50 c CB 0.815 43.559 42.510 0.389 0.000 1.373 50 c HN 0.832 nan 8.230 nan 0.000 0.459 51 A N 0.444 123.354 122.820 0.149 0.000 2.608 51 A HA 1.134 5.454 4.320 0.000 0.000 0.292 51 A C -0.712 176.631 177.584 -0.401 0.000 1.066 51 A CA 0.178 52.187 52.037 -0.046 0.000 0.676 51 A CB 1.040 20.032 19.000 -0.014 0.000 1.277 51 A HN 3.004 nan 8.150 nan 0.000 0.413 52 A N 0.048 122.578 122.820 -0.482 0.000 2.605 52 A HA 0.850 5.170 4.320 0.000 0.000 0.294 52 A C -0.652 176.795 177.584 -0.227 0.000 1.062 52 A CA -0.212 51.500 52.037 -0.541 0.000 0.682 52 A CB 1.211 19.496 19.000 -1.191 0.000 1.278 52 A HN 1.232 nan 8.150 nan 0.000 0.410 53 T N 1.590 116.062 114.554 -0.136 0.000 2.856 53 T HA 0.713 5.063 4.350 0.000 0.000 0.283 53 T C -1.123 173.587 174.700 0.016 0.000 1.008 53 T CA -0.059 61.994 62.100 -0.078 0.000 0.997 53 T CB 0.849 69.665 68.868 -0.088 0.000 0.992 53 T HN 0.971 nan 8.240 nan 0.000 0.454 54 Y N 0.439 120.707 120.300 -0.053 0.000 2.553 54 Y HA 0.777 5.327 4.550 0.000 0.000 0.347 54 Y C -0.992 174.913 175.900 0.008 0.000 1.019 54 Y CA -1.807 56.281 58.100 -0.019 0.000 1.032 54 Y CB 1.140 39.599 38.460 -0.002 0.000 1.284 54 Y HN 0.240 nan 8.280 nan 0.000 0.466 55 M N 4.471 124.128 119.600 0.096 0.000 2.084 55 M HA 0.237 4.717 4.480 0.000 0.000 0.351 55 M C -0.357 176.037 176.300 0.157 0.000 1.240 55 M CA -0.838 54.481 55.300 0.031 0.000 1.083 55 M CB 0.867 33.502 32.600 0.058 0.000 1.593 55 M HN 0.978 nan 8.290 nan 0.000 0.463 56 M N 3.832 123.478 119.600 0.076 0.000 2.736 56 M HA 0.180 4.660 4.480 0.000 0.000 0.396 56 M C 0.815 177.219 176.300 0.173 0.000 1.788 56 M CA 1.283 56.713 55.300 0.216 0.000 1.138 56 M CB -0.856 31.820 32.600 0.128 0.000 2.138 56 M HN 0.953 nan 8.290 nan 0.000 0.479 57 G N 2.923 111.841 108.800 0.196 0.000 2.321 57 G HA2 -0.148 3.812 3.960 0.000 0.000 0.174 57 G HA3 -0.148 3.812 3.960 0.000 0.000 0.174 57 G C -0.350 174.612 174.900 0.103 0.000 1.008 57 G CA -0.522 44.648 45.100 0.116 0.000 0.739 57 G HN 0.637 nan 8.290 nan 0.000 0.502 58 N N 0.145 118.929 118.700 0.141 0.000 2.357 58 N HA 0.600 5.340 4.740 0.000 0.000 0.284 58 N C -0.279 175.266 175.510 0.059 0.000 1.236 58 N CA 0.109 53.219 53.050 0.100 0.000 0.774 58 N CB 1.453 40.010 38.487 0.117 0.000 1.534 58 N HN 0.496 nan 8.380 nan 0.000 0.478 59 E N 0.680 120.893 120.200 0.022 0.000 2.324 59 E HA 0.165 4.515 4.350 0.000 0.000 0.271 59 E C 0.048 176.629 176.600 -0.033 0.000 1.028 59 E CA -0.529 55.855 56.400 -0.026 0.000 0.890 59 E CB 0.144 29.839 29.700 -0.007 0.000 1.004 59 E HN 0.457 nan 8.360 nan 0.000 0.431 60 L N 3.294 124.428 121.223 -0.150 0.000 2.584 60 L HA 0.255 4.595 4.340 0.000 0.000 0.272 60 L C -0.178 176.739 176.870 0.079 0.000 1.195 60 L CA 0.776 55.551 54.840 -0.108 0.000 0.920 60 L CB 0.450 42.381 42.059 -0.213 0.000 1.173 60 L HN 0.490 nan 8.230 nan 0.000 0.489 61 T N 6.409 121.028 114.554 0.107 0.000 2.864 61 T HA 0.434 4.784 4.350 0.000 0.000 0.299 61 T C -0.167 174.619 174.700 0.143 0.000 1.011 61 T CA -0.218 61.972 62.100 0.150 0.000 0.975 61 T CB 0.206 69.124 68.868 0.083 0.000 0.962 61 T HN 0.266 nan 8.240 nan 0.000 0.448 62 F N 1.614 121.569 119.950 0.009 0.000 2.373 62 F HA 0.502 5.029 4.527 0.000 0.000 0.302 62 F C 1.098 176.906 175.800 0.015 0.000 1.247 62 F CA -1.136 56.873 58.000 0.016 0.000 1.169 62 F CB 0.318 39.323 39.000 0.008 0.000 1.309 62 F HN 0.323 nan 8.300 nan 0.000 0.537 63 L N 0.153 121.487 121.223 0.186 0.000 2.744 63 L HA 0.174 4.514 4.340 0.000 0.000 0.218 63 L C 0.940 177.876 176.870 0.110 0.000 1.190 63 L CA -0.506 54.397 54.840 0.105 0.000 0.869 63 L CB 0.292 42.391 42.059 0.068 0.000 1.652 63 L HN 0.517 nan 8.230 nan 0.000 0.519 64 D N -1.156 119.286 120.400 0.070 0.000 2.323 64 D HA -0.083 4.557 4.640 0.000 0.000 0.218 64 D C 1.319 177.651 176.300 0.054 0.000 0.973 64 D CA 0.518 54.551 54.000 0.055 0.000 0.890 64 D CB -0.100 40.723 40.800 0.038 0.000 1.011 64 D HN 0.387 nan 8.370 nan 0.000 0.499 65 D N 1.016 121.448 120.400 0.054 0.000 2.265 65 D HA -0.087 4.553 4.640 0.000 0.000 0.208 65 D C 0.859 177.199 176.300 0.066 0.000 0.977 65 D CA 0.619 54.649 54.000 0.050 0.000 0.871 65 D CB -0.068 40.759 40.800 0.046 0.000 0.925 65 D HN 0.009 nan 8.370 nan 0.000 0.485 66 S N -0.499 115.258 115.700 0.095 0.000 2.576 66 S HA 0.155 4.625 4.470 0.000 0.000 0.276 66 S C 1.532 176.175 174.600 0.072 0.000 1.339 66 S CA -0.593 57.682 58.200 0.125 0.000 1.039 66 S CB 0.633 63.981 63.200 0.247 0.000 0.902 66 S HN -0.008 nan 8.310 nan 0.000 0.516 67 I N 2.226 122.832 120.570 0.061 0.000 2.494 67 I HA 0.018 4.188 4.170 0.000 0.000 0.250 67 I C 1.099 177.179 176.117 -0.061 0.000 1.112 67 I CA 0.185 61.495 61.300 0.016 0.000 1.438 67 I CB -0.109 37.917 38.000 0.043 0.000 1.111 67 I HN 0.521 nan 8.210 nan 0.000 0.431 68 c N 0.265 118.789 118.600 -0.127 0.000 2.641 68 c HA 0.554 5.124 4.570 0.000 0.000 0.318 68 c C 0.752 174.468 174.090 -0.623 0.000 1.490 68 c CA -0.198 55.881 56.329 -0.417 0.000 2.260 68 c CB 0.808 42.928 42.510 -0.650 0.000 2.103 68 c HN 0.505 nan 8.230 nan 0.000 0.641 69 T N -1.399 112.636 114.554 -0.865 0.000 2.831 69 T HA 0.625 4.975 4.350 0.000 0.000 0.333 69 T C -0.837 173.528 174.700 -0.559 0.000 1.684 69 T CA 0.413 62.144 62.100 -0.615 0.000 1.049 69 T CB 1.170 69.884 68.868 -0.257 0.000 1.518 69 T HN 1.733 nan 8.240 nan 0.000 0.491 70 G N 0.985 109.630 108.800 -0.258 0.000 2.495 70 G HA2 0.688 4.648 3.960 0.000 0.000 0.294 70 G HA3 0.688 4.648 3.960 0.000 0.000 0.294 70 G C -1.004 173.860 174.900 -0.060 0.000 1.397 70 G CA 0.009 45.017 45.100 -0.154 0.000 0.790 70 G HN 1.493 nan 8.290 nan 0.000 0.486 71 T N -2.367 112.133 114.554 -0.091 0.000 2.916 71 T HA 0.742 5.092 4.350 0.000 0.000 0.305 71 T C -0.624 173.985 174.700 -0.151 0.000 1.119 71 T CA -0.584 61.454 62.100 -0.104 0.000 1.008 71 T CB 1.755 70.575 68.868 -0.080 0.000 1.129 71 T HN 1.177 nan 8.240 nan 0.000 0.480 72 S N 0.676 116.252 115.700 -0.208 0.000 2.501 72 S HA 0.750 5.220 4.470 0.000 0.000 0.301 72 S C -0.755 173.779 174.600 -0.111 0.000 1.096 72 S CA -0.553 57.506 58.200 -0.236 0.000 1.063 72 S CB 1.333 64.196 63.200 -0.561 0.000 1.042 72 S HN 0.960 nan 8.310 nan 0.000 0.494 73 S N 3.254 118.916 115.700 -0.063 0.000 2.571 73 S HA 0.582 5.052 4.470 0.000 0.000 0.238 73 S C 0.352 174.935 174.600 -0.029 0.000 1.153 73 S CA 0.305 58.484 58.200 -0.035 0.000 1.141 73 S CB -0.239 62.937 63.200 -0.040 0.000 1.133 73 S HN 1.827 nan 8.310 nan 0.000 0.464 74 G N 4.761 113.561 108.800 0.000 0.000 2.574 74 G HA2 -0.309 3.651 3.960 0.000 0.000 0.286 74 G HA3 -0.309 3.651 3.960 0.000 0.000 0.286 74 G C 0.146 174.998 174.900 -0.080 0.000 1.212 74 G CA 0.335 45.423 45.100 -0.019 0.000 0.979 74 G HN 0.773 nan 8.290 nan 0.000 0.557 75 N N 1.620 120.168 118.700 -0.254 0.000 2.652 75 N HA 0.245 4.985 4.740 0.000 0.000 0.259 75 N C 0.261 175.449 175.510 -0.537 0.000 1.240 75 N CA 0.212 52.833 53.050 -0.715 0.000 0.951 75 N CB 0.168 38.259 38.487 -0.660 0.000 1.281 75 N HN 0.480 nan 8.380 nan 0.000 0.507 76 Q N 0.616 120.296 119.800 -0.201 0.000 2.315 76 Q HA 0.470 4.810 4.340 0.000 0.000 0.273 76 Q C -1.635 174.373 176.000 0.012 0.000 1.053 76 Q CA -0.623 55.139 55.803 -0.068 0.000 0.817 76 Q CB 2.641 31.339 28.738 -0.066 0.000 1.326 76 Q HN -0.027 nan 8.270 nan 0.000 0.423 77 V N 2.765 122.704 119.914 0.042 0.000 2.735 77 V HA 0.388 4.508 4.120 0.000 0.000 0.310 77 V C -0.850 175.200 176.094 -0.073 0.000 1.061 77 V CA -0.894 61.405 62.300 -0.002 0.000 0.913 77 V CB 2.128 33.998 31.823 0.079 0.000 1.005 77 V HN 0.730 nan 8.190 nan 0.000 0.428 78 N N 3.561 122.192 118.700 -0.116 0.000 3.234 78 N HA 0.449 5.189 4.740 0.000 0.000 0.272 78 N C -0.568 174.790 175.510 -0.255 0.000 1.254 78 N CA -0.196 52.755 53.050 -0.164 0.000 1.087 78 N CB 0.083 38.498 38.487 -0.120 0.000 1.356 78 N HN 0.564 nan 8.380 nan 0.000 0.511 79 L N 0.510 121.477 121.223 -0.427 0.000 2.416 79 L HA 0.293 4.633 4.340 0.000 0.000 0.272 79 L C 0.206 176.782 176.870 -0.490 0.000 1.161 79 L CA 0.122 54.633 54.840 -0.548 0.000 0.845 79 L CB 0.565 42.123 42.059 -0.834 0.000 1.119 79 L HN 0.215 nan 8.230 nan 0.000 0.464 80 T N 3.960 118.288 114.554 -0.377 0.000 3.038 80 T HA 0.479 4.829 4.350 0.000 0.000 0.344 80 T C 0.018 174.590 174.700 -0.212 0.000 1.054 80 T CA -0.409 61.544 62.100 -0.244 0.000 1.092 80 T CB 0.448 69.200 68.868 -0.194 0.000 1.031 80 T HN 0.262 nan 8.240 nan 0.000 0.482 81 I N 2.459 122.950 120.570 -0.131 0.000 2.764 81 I HA 0.378 4.548 4.170 0.000 0.000 0.294 81 I C 0.555 176.631 176.117 -0.068 0.000 1.045 81 I CA -0.538 60.711 61.300 -0.085 0.000 1.340 81 I CB 0.885 38.869 38.000 -0.027 0.000 1.436 81 I HN 0.429 nan 8.210 nan 0.000 0.567 82 Q N 1.353 121.127 119.800 -0.043 0.000 2.544 82 Q HA 0.430 4.770 4.340 0.000 0.000 0.291 82 Q C 0.197 176.195 176.000 -0.005 0.000 1.068 82 Q CA -0.565 55.220 55.803 -0.030 0.000 0.785 82 Q CB 2.027 30.743 28.738 -0.036 0.000 1.481 82 Q HN 0.907 nan 8.270 nan 0.000 0.430 83 G N 0.893 109.691 108.800 -0.003 0.000 2.305 83 G HA2 -0.262 3.698 3.960 0.000 0.000 0.287 83 G HA3 -0.262 3.698 3.960 0.000 0.000 0.287 83 G C -0.475 174.437 174.900 0.020 0.000 1.036 83 G CA 0.262 45.367 45.100 0.009 0.000 0.887 83 G HN 0.251 nan 8.290 nan 0.000 0.505 84 L N -0.220 121.013 121.223 0.016 0.000 2.319 84 L HA 0.613 4.953 4.340 0.000 0.000 0.280 84 L C 0.894 177.782 176.870 0.030 0.000 1.099 84 L CA -0.568 54.290 54.840 0.031 0.000 0.828 84 L CB 0.842 42.907 42.059 0.011 0.000 1.150 84 L HN 0.096 nan 8.230 nan 0.000 0.442 85 R N 1.922 122.446 120.500 0.040 0.000 2.486 85 R HA 0.464 4.804 4.340 0.000 0.000 0.286 85 R C 1.034 177.361 176.300 0.044 0.000 0.999 85 R CA -0.027 56.094 56.100 0.036 0.000 0.993 85 R CB 1.012 31.332 30.300 0.033 0.000 1.084 85 R HN 0.700 nan 8.270 nan 0.000 0.487 86 A N 2.637 125.481 122.820 0.041 0.000 2.093 86 A HA -0.267 4.053 4.320 0.000 0.000 0.222 86 A C 1.761 179.379 177.584 0.056 0.000 1.162 86 A CA 2.242 54.310 52.037 0.051 0.000 0.655 86 A CB -0.857 18.171 19.000 0.046 0.000 0.805 86 A HN 0.882 nan 8.150 nan 0.000 0.461 87 M N -0.382 119.246 119.600 0.047 0.000 2.319 87 M HA -0.041 4.439 4.480 0.000 0.000 0.265 87 M C 0.796 177.125 176.300 0.049 0.000 1.068 87 M CA 1.987 57.313 55.300 0.043 0.000 1.118 87 M CB -0.729 31.891 32.600 0.033 0.000 1.395 87 M HN 0.299 nan 8.290 nan 0.000 0.435 88 D N -0.494 119.946 120.400 0.066 0.000 2.325 88 D HA 0.062 4.702 4.640 0.000 0.000 0.225 88 D C 0.451 176.838 176.300 0.144 0.000 1.096 88 D CA -0.036 54.017 54.000 0.089 0.000 0.844 88 D CB -0.365 40.500 40.800 0.108 0.000 0.925 88 D HN 0.224 nan 8.370 nan 0.000 0.513 89 T N -0.651 113.968 114.554 0.107 0.000 2.940 89 T HA 0.457 4.807 4.350 0.000 0.000 0.309 89 T C 0.432 175.182 174.700 0.083 0.000 1.056 89 T CA 0.674 62.833 62.100 0.098 0.000 1.137 89 T CB 0.427 69.339 68.868 0.075 0.000 0.976 89 T HN 0.490 nan 8.240 nan 0.000 0.547 90 G N 2.864 111.724 108.800 0.101 0.000 2.323 90 G HA2 0.361 4.321 3.960 0.000 0.000 0.291 90 G HA3 0.361 4.321 3.960 0.000 0.000 0.291 90 G C -1.862 173.069 174.900 0.052 0.000 1.278 90 G CA -0.872 44.235 45.100 0.011 0.000 0.860 90 G HN 0.827 nan 8.290 nan 0.000 0.504 91 L N 0.772 121.965 121.223 -0.050 0.000 2.281 91 L HA 0.700 5.040 4.340 0.000 0.000 0.285 91 L C -1.178 175.651 176.870 -0.068 0.000 1.074 91 L CA -1.008 53.813 54.840 -0.032 0.000 0.817 91 L CB 0.128 42.146 42.059 -0.068 0.000 1.168 91 L HN 0.419 nan 8.230 nan 0.000 0.434 92 Y N 6.205 126.403 120.300 -0.170 0.000 2.717 92 Y HA 0.420 4.970 4.550 0.000 0.000 0.329 92 Y C 0.259 176.093 175.900 -0.110 0.000 1.017 92 Y CA -0.811 57.215 58.100 -0.125 0.000 1.275 92 Y CB 0.147 38.521 38.460 -0.144 0.000 1.109 92 Y HN 0.443 nan 8.280 nan 0.000 0.511 93 I N 2.307 122.897 120.570 0.033 0.000 2.634 93 I HA 0.033 4.203 4.170 0.000 0.000 0.284 93 I C 0.270 176.466 176.117 0.132 0.000 1.124 93 I CA -0.067 61.261 61.300 0.047 0.000 1.417 93 I CB 0.498 38.508 38.000 0.017 0.000 1.396 93 I HN 0.536 nan 8.210 nan 0.000 0.571 94 c N 7.513 126.205 118.600 0.152 0.000 2.301 94 c HA 0.457 5.027 4.570 0.000 0.000 0.323 94 c C -0.084 174.082 174.090 0.127 0.000 1.265 94 c CA -0.710 55.747 56.329 0.213 0.000 1.503 94 c CB 0.061 42.774 42.510 0.337 0.000 2.195 94 c HN 0.896 nan 8.230 nan 0.000 0.477 95 K N 4.979 125.442 120.400 0.105 0.000 2.164 95 K HA 0.799 5.119 4.320 0.000 0.000 0.258 95 K C -1.389 175.235 176.600 0.039 0.000 0.951 95 K CA -0.464 55.858 56.287 0.059 0.000 0.844 95 K CB 1.482 34.014 32.500 0.052 0.000 1.099 95 K HN 0.614 nan 8.250 nan 0.000 0.435 96 V N 3.181 123.089 119.914 -0.011 0.000 2.638 96 V HA 0.350 4.470 4.120 0.000 0.000 0.306 96 V C -1.048 174.956 176.094 -0.150 0.000 1.052 96 V CA -0.816 61.425 62.300 -0.097 0.000 0.885 96 V CB 1.810 33.528 31.823 -0.176 0.000 0.999 96 V HN 0.879 nan 8.190 nan 0.000 0.424 97 E N 3.395 123.491 120.200 -0.174 0.000 2.222 97 E HA 0.579 4.929 4.350 0.000 0.000 0.267 97 E C -1.284 175.183 176.600 -0.222 0.000 0.884 97 E CA -0.621 55.666 56.400 -0.190 0.000 0.764 97 E CB 2.223 31.922 29.700 -0.003 0.000 1.169 97 E HN 0.554 nan 8.360 nan 0.000 0.413 98 L N 4.853 125.926 121.223 -0.251 0.000 2.288 98 L HA 0.200 4.540 4.340 0.000 0.000 0.283 98 L C 0.877 177.747 176.870 -0.000 0.000 1.072 98 L CA -0.450 54.312 54.840 -0.130 0.000 0.862 98 L CB 0.334 42.376 42.059 -0.029 0.000 1.245 98 L HN 0.628 nan 8.230 nan 0.000 0.432 99 M N 2.131 121.765 119.600 0.056 0.000 2.236 99 M HA 0.025 4.505 4.480 0.000 0.000 0.266 99 M C 0.102 176.542 176.300 0.233 0.000 1.070 99 M CA 1.268 56.676 55.300 0.180 0.000 1.137 99 M CB -0.412 32.254 32.600 0.110 0.000 1.378 99 M HN 0.418 nan 8.290 nan 0.000 0.426 100 Y N 0.384 120.693 120.300 0.015 0.000 2.521 100 Y HA 0.433 4.983 4.550 0.000 0.000 0.328 100 Y C -2.769 173.135 175.900 0.007 0.000 1.151 100 Y CA -2.293 55.816 58.100 0.015 0.000 1.054 100 Y CB 1.632 40.091 38.460 -0.001 0.000 1.338 100 Y HN -0.123 nan 8.280 nan 0.000 0.453 101 P HA 0.268 nan 4.420 nan 0.000 0.276 101 P C -2.774 174.335 177.300 -0.318 0.000 1.252 101 P CA -1.271 61.133 63.100 -1.160 0.000 0.802 101 P CB 0.796 31.906 31.700 -0.984 0.000 1.035 102 P HA 0.211 nan 4.420 nan 0.000 0.273 102 P C -2.090 175.186 177.300 -0.040 0.000 1.250 102 P CA -1.184 61.903 63.100 -0.022 0.000 0.793 102 P CB -1.225 30.485 31.700 0.017 0.000 1.011 103 P HA 0.088 nan 4.420 nan 0.000 0.272 103 P C -0.869 176.357 177.300 -0.123 0.000 1.240 103 P CA -0.069 62.966 63.100 -0.109 0.000 0.791 103 P CB 0.316 31.874 31.700 -0.237 0.000 0.978 104 Y N 1.403 121.550 120.300 -0.255 0.000 2.304 104 Y HA 0.342 4.892 4.550 0.000 0.000 0.328 104 Y C -0.977 174.724 175.900 -0.332 0.000 1.123 104 Y CA -0.109 57.884 58.100 -0.178 0.000 1.218 104 Y CB 0.469 38.867 38.460 -0.103 0.000 1.207 104 Y HN 0.242 nan 8.280 nan 0.000 0.495 105 Y N 6.186 126.098 120.300 -0.647 0.000 2.462 105 Y HA 0.525 5.075 4.550 0.000 0.000 0.346 105 Y C -1.178 174.234 175.900 -0.813 0.000 0.976 105 Y CA -1.108 56.670 58.100 -0.537 0.000 1.044 105 Y CB 1.921 40.228 38.460 -0.255 0.000 1.230 105 Y HN 0.654 nan 8.280 nan 0.000 0.455 106 L N 2.208 123.225 121.223 -0.343 0.000 2.362 106 L HA 0.996 5.336 4.340 0.000 0.000 0.271 106 L C -0.596 176.236 176.870 -0.064 0.000 1.002 106 L CA -0.263 54.434 54.840 -0.238 0.000 0.818 106 L CB 2.034 44.046 42.059 -0.079 0.000 1.298 106 L HN 0.670 nan 8.230 nan 0.000 0.420 107 G N 5.617 114.386 108.800 -0.052 0.000 2.687 107 G HA2 0.642 4.602 3.960 0.000 0.000 0.301 107 G HA3 0.642 4.602 3.960 0.000 0.000 0.301 107 G C -1.616 173.279 174.900 -0.010 0.000 1.416 107 G CA -0.393 44.697 45.100 -0.017 0.000 1.005 107 G HN 0.423 nan 8.290 nan 0.000 0.509 108 I N 2.162 122.727 120.570 -0.009 0.000 2.406 108 I HA 0.470 4.640 4.170 0.000 0.000 0.290 108 I C 0.979 177.076 176.117 -0.034 0.000 0.999 108 I CA -0.750 60.548 61.300 -0.003 0.000 1.124 108 I CB 1.065 39.071 38.000 0.010 0.000 1.289 108 I HN 0.541 nan 8.210 nan 0.000 0.441 109 G N 3.608 112.397 108.800 -0.019 0.000 2.588 109 G HA2 0.079 4.039 3.960 0.000 0.000 0.281 109 G HA3 0.079 4.039 3.960 0.000 0.000 0.281 109 G C 0.621 175.508 174.900 -0.021 0.000 1.236 109 G CA -0.326 44.748 45.100 -0.044 0.000 0.969 109 G HN 0.676 nan 8.290 nan 0.000 0.504 110 N N -0.161 118.526 118.700 -0.022 0.000 2.467 110 N HA 0.077 4.817 4.740 0.000 0.000 0.184 110 N C 1.080 176.578 175.510 -0.021 0.000 1.106 110 N CA 1.143 54.186 53.050 -0.012 0.000 0.892 110 N CB -0.029 38.458 38.487 -0.001 0.000 0.969 110 N HN 1.079 nan 8.380 nan 0.000 0.454 111 G N 0.013 108.797 108.800 -0.027 0.000 2.999 111 G HA2 -0.005 3.955 3.960 0.000 0.000 0.686 111 G HA3 -0.005 3.955 3.960 0.000 0.000 0.686 111 G C -0.564 174.268 174.900 -0.113 0.000 1.057 111 G CA -0.250 44.817 45.100 -0.055 0.000 0.784 111 G HN 0.409 nan 8.290 nan 0.000 0.575 112 A N 1.700 124.375 122.820 -0.243 0.000 2.310 112 A HA 0.785 5.105 4.320 0.000 0.000 0.299 112 A C 0.427 177.861 177.584 -0.250 0.000 1.147 112 A CA 0.107 51.952 52.037 -0.319 0.000 0.818 112 A CB 1.394 19.984 19.000 -0.683 0.000 1.096 112 A HN 1.587 nan 8.150 nan 0.000 0.495 113 Q N 1.892 121.566 119.800 -0.209 0.000 2.322 113 Q HA 0.527 4.867 4.340 0.000 0.000 0.256 113 Q C -1.207 174.570 176.000 -0.372 0.000 0.960 113 Q CA 0.330 55.977 55.803 -0.260 0.000 0.934 113 Q CB 0.261 28.840 28.738 -0.265 0.000 1.200 113 Q HN 0.578 nan 8.270 nan 0.000 0.435 114 I N 5.011 125.362 120.570 -0.366 0.000 2.336 114 I HA 0.240 4.410 4.170 0.000 0.000 0.292 114 I C -0.862 175.018 176.117 -0.395 0.000 0.991 114 I CA -0.987 60.086 61.300 -0.377 0.000 1.227 114 I CB 0.702 38.380 38.000 -0.536 0.000 1.366 114 I HN 0.616 nan 8.210 nan 0.000 0.466 115 Y N 5.715 125.985 120.300 -0.051 0.000 2.353 115 Y HA 0.509 5.059 4.550 0.000 0.000 0.340 115 Y C -0.002 175.883 175.900 -0.025 0.000 0.972 115 Y CA -0.638 57.450 58.100 -0.021 0.000 1.157 115 Y CB 1.716 40.166 38.460 -0.017 0.000 1.157 115 Y HN 0.266 nan 8.280 nan 0.000 0.495 116 V N 6.205 126.193 119.914 0.124 0.000 2.656 116 V HA 0.689 4.809 4.120 0.000 0.000 0.307 116 V C -1.108 175.033 176.094 0.077 0.000 1.051 116 V CA -0.864 61.478 62.300 0.070 0.000 0.893 116 V CB 1.622 33.464 31.823 0.032 0.000 0.999 116 V HN 0.626 nan 8.190 nan 0.000 0.426 117 I N 4.981 125.583 120.570 0.053 0.000 2.466 117 I HA 0.444 4.614 4.170 0.000 0.000 0.289 117 I C -0.793 175.341 176.117 0.028 0.000 1.026 117 I CA -0.690 60.636 61.300 0.042 0.000 1.078 117 I CB 1.920 39.940 38.000 0.033 0.000 1.249 117 I HN 0.453 nan 8.210 nan 0.000 0.429 118 D N 7.802 128.218 120.400 0.027 0.000 2.346 118 D HA 0.185 4.825 4.640 0.000 0.000 0.260 118 D C -1.960 174.349 176.300 0.015 0.000 1.252 118 D CA -0.658 53.355 54.000 0.020 0.000 0.895 118 D CB 0.738 41.550 40.800 0.020 0.000 1.097 118 D HN 0.245 nan 8.370 nan 0.000 0.489 119 P HA -0.107 nan 4.420 nan 0.000 0.267 119 P C 0.207 177.512 177.300 0.008 0.000 1.175 119 P CA 0.185 63.290 63.100 0.008 0.000 0.763 119 P CB 0.493 32.198 31.700 0.007 0.000 0.795 120 E N 0.000 120.203 120.200 0.006 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.403 56.400 0.005 0.000 0.976 120 E CB 0.000 29.702 29.700 0.003 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440