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 1jk9_1_C DATA FIRST_RESID 1 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASESEPTTV SYEIAGNSPN AERGFHIFEF DATA SEQUENCE GDATNGCVSA GPHFNPFKKT HGAPTDEVRH VGDMGNVKTD ENGVAKGSFK DATA SEQUENCE DSLIKLIGPT SVVGRSVVIH AGQDDLGKGD TEESLKTGNA GPRPACGVIG DATA SEQUENCE LTN 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.122 176.094 0.047 0.000 1.182 1 V CA 0.000 62.320 62.300 0.033 0.000 1.235 1 V CB 0.000 31.841 31.823 0.030 0.000 1.184 2 Q N 1.868 121.696 119.800 0.047 0.000 2.433 2 Q HA 0.945 5.285 4.340 0.000 0.000 0.279 2 Q C -0.534 175.511 176.000 0.075 0.000 1.105 2 Q CA -0.586 55.259 55.803 0.070 0.000 0.815 2 Q CB 3.087 31.859 28.738 0.056 0.000 1.403 2 Q HN 1.109 nan 8.270 nan 0.000 0.435 3 A N 0.535 123.434 122.820 0.133 0.000 2.609 3 A HA 0.845 5.165 4.320 0.000 0.000 0.291 3 A C -1.845 175.881 177.584 0.237 0.000 1.096 3 A CA -0.561 51.557 52.037 0.134 0.000 0.684 3 A CB 1.957 20.987 19.000 0.050 0.000 1.282 3 A HN 0.454 nan 8.150 nan 0.000 0.412 4 V N -0.615 119.419 119.914 0.199 0.000 3.048 4 V HA 0.855 4.975 4.120 0.000 0.000 0.303 4 V C -1.029 175.180 176.094 0.191 0.000 1.214 4 V CA 0.209 62.633 62.300 0.206 0.000 0.984 4 V CB 1.902 33.789 31.823 0.107 0.000 1.054 4 V HN 2.330 nan 8.190 nan 0.000 0.430 5 A N 5.059 128.008 122.820 0.215 0.000 2.335 5 A HA 0.810 5.130 4.320 0.000 0.000 0.304 5 A C -1.133 176.518 177.584 0.112 0.000 1.118 5 A CA -0.508 51.629 52.037 0.166 0.000 0.757 5 A CB 1.791 20.937 19.000 0.243 0.000 1.188 5 A HN 1.208 nan 8.150 nan 0.000 0.460 6 V N 4.209 124.166 119.914 0.071 0.000 2.318 6 V HA 0.229 4.349 4.120 0.000 0.000 0.271 6 V C -0.524 175.595 176.094 0.041 0.000 1.030 6 V CA -0.311 62.021 62.300 0.052 0.000 0.844 6 V CB 0.541 32.385 31.823 0.036 0.000 1.015 6 V HN 0.717 nan 8.190 nan 0.000 0.460 7 L N 6.919 128.171 121.223 0.048 0.000 2.360 7 L HA 0.491 4.831 4.340 0.000 0.000 0.276 7 L C 0.414 177.293 176.870 0.015 0.000 1.121 7 L CA 0.637 55.496 54.840 0.032 0.000 0.845 7 L CB 0.233 42.323 42.059 0.051 0.000 1.143 7 L HN 0.449 nan 8.230 nan 0.000 0.452 8 K N 1.478 121.877 120.400 -0.001 0.000 2.409 8 K HA 0.955 5.275 4.320 0.000 0.000 0.252 8 K C -0.221 176.369 176.600 -0.017 0.000 1.036 8 K CA -0.694 55.589 56.287 -0.006 0.000 0.871 8 K CB 2.267 34.764 32.500 -0.005 0.000 1.374 8 K HN 0.658 nan 8.250 nan 0.000 0.459 9 G N 0.098 108.889 108.800 -0.015 0.000 2.322 9 G HA2 0.154 4.114 3.960 0.000 0.000 0.295 9 G HA3 0.154 4.114 3.960 0.000 0.000 0.295 9 G C -1.523 173.369 174.900 -0.013 0.000 1.369 9 G CA -0.512 44.576 45.100 -0.021 0.000 0.821 9 G HN 0.518 nan 8.290 nan 0.000 0.536 10 D N -1.190 119.202 120.400 -0.013 0.000 2.615 10 D HA 0.438 5.078 4.640 0.000 0.000 0.236 10 D C 1.079 177.376 176.300 -0.005 0.000 1.233 10 D CA 0.447 54.442 54.000 -0.008 0.000 0.829 10 D CB 0.710 41.506 40.800 -0.007 0.000 1.024 10 D HN 0.746 nan 8.370 nan 0.000 0.490 11 A N -0.424 122.392 122.820 -0.006 0.000 2.564 11 A HA 0.646 4.966 4.320 0.000 0.000 0.279 11 A C 1.726 179.309 177.584 -0.001 0.000 1.232 11 A CA 0.167 52.203 52.037 -0.003 0.000 0.950 11 A CB 0.030 19.028 19.000 -0.004 0.000 1.138 11 A HN 0.431 nan 8.150 nan 0.000 0.526 12 G N -0.813 107.986 108.800 -0.001 0.000 2.347 12 G HA2 -0.220 3.740 3.960 0.000 0.000 0.247 12 G HA3 -0.220 3.740 3.960 0.000 0.000 0.247 12 G C 0.729 175.630 174.900 0.001 0.000 1.037 12 G CA 0.582 45.682 45.100 0.001 0.000 0.622 12 G HN 1.733 nan 8.290 nan 0.000 0.521 13 V N 1.724 121.638 119.914 -0.000 0.000 2.649 13 V HA 0.769 4.889 4.120 0.000 0.000 0.292 13 V C 0.286 176.382 176.094 0.002 0.000 1.055 13 V CA 1.116 63.417 62.300 0.001 0.000 1.023 13 V CB 1.625 33.447 31.823 -0.001 0.000 0.992 13 V HN 1.960 nan 8.190 nan 0.000 0.480 14 S N 3.723 119.427 115.700 0.007 0.000 2.615 14 S HA 0.994 5.464 4.470 0.000 0.000 0.269 14 S C -0.427 174.186 174.600 0.021 0.000 1.161 14 S CA -0.117 58.090 58.200 0.012 0.000 0.817 14 S CB 1.391 64.597 63.200 0.010 0.000 1.131 14 S HN 2.378 nan 8.310 nan 0.000 0.467 15 G N -0.663 108.155 108.800 0.030 0.000 2.336 15 G HA2 0.528 4.488 3.960 0.000 0.000 0.300 15 G HA3 0.528 4.488 3.960 0.000 0.000 0.300 15 G C -1.295 173.640 174.900 0.057 0.000 1.375 15 G CA 0.021 45.146 45.100 0.042 0.000 0.885 15 G HN 2.056 nan 8.290 nan 0.000 0.599 16 V N -1.537 118.415 119.914 0.063 0.000 2.604 16 V HA 0.905 5.025 4.120 0.000 0.000 0.305 16 V C -0.627 175.519 176.094 0.087 0.000 1.043 16 V CA -0.877 61.465 62.300 0.069 0.000 0.888 16 V CB 1.543 33.393 31.823 0.045 0.000 0.995 16 V HN 1.098 nan 8.190 nan 0.000 0.429 17 V N 5.306 125.279 119.914 0.099 0.000 2.581 17 V HA 0.633 4.753 4.120 0.000 0.000 0.303 17 V C 0.053 176.108 176.094 -0.066 0.000 1.041 17 V CA -0.666 61.661 62.300 0.045 0.000 0.907 17 V CB 1.864 33.754 31.823 0.111 0.000 0.994 17 V HN 1.038 nan 8.190 nan 0.000 0.442 18 K N 3.208 123.456 120.400 -0.253 0.000 2.385 18 K HA 0.762 5.082 4.320 0.000 0.000 0.248 18 K C -1.749 174.593 176.600 -0.430 0.000 0.955 18 K CA -0.536 55.649 56.287 -0.171 0.000 0.816 18 K CB 2.484 34.936 32.500 -0.079 0.000 1.250 18 K HN 0.435 nan 8.250 nan 0.000 0.434 19 F N 0.624 120.573 119.950 -0.002 0.000 2.576 19 F HA 0.408 4.935 4.527 0.000 0.000 0.313 19 F C -0.200 175.597 175.800 -0.006 0.000 1.078 19 F CA -0.735 57.261 58.000 -0.006 0.000 0.921 19 F CB 2.234 41.242 39.000 0.013 0.000 1.232 19 F HN 0.298 nan 8.300 nan 0.000 0.459 20 E N 1.841 122.144 120.200 0.170 0.000 2.290 20 E HA 0.329 4.679 4.350 0.000 0.000 0.274 20 E C -1.622 175.036 176.600 0.097 0.000 0.889 20 E CA -0.858 55.603 56.400 0.101 0.000 0.760 20 E CB 3.028 32.755 29.700 0.045 0.000 1.206 20 E HN 0.629 nan 8.360 nan 0.000 0.419 21 Q N 1.957 121.806 119.800 0.082 0.000 2.263 21 Q HA 0.497 4.837 4.340 0.000 0.000 0.262 21 Q C -0.807 175.224 176.000 0.052 0.000 0.984 21 Q CA -0.167 55.679 55.803 0.072 0.000 0.813 21 Q CB 1.686 30.473 28.738 0.082 0.000 1.299 21 Q HN 0.682 nan 8.270 nan 0.000 0.428 22 A N 2.501 125.348 122.820 0.044 0.000 1.935 22 A HA 0.253 4.573 4.320 0.000 0.000 0.214 22 A C 0.253 177.857 177.584 0.033 0.000 1.178 22 A CA 0.881 52.939 52.037 0.034 0.000 0.640 22 A CB 0.418 19.435 19.000 0.029 0.000 0.825 22 A HN 0.518 nan 8.150 nan 0.000 0.447 23 S N -2.256 113.466 115.700 0.038 0.000 2.533 23 S HA 0.274 4.744 4.470 0.000 0.000 0.271 23 S C 0.319 174.945 174.600 0.043 0.000 1.143 23 S CA -0.375 57.847 58.200 0.036 0.000 0.891 23 S CB 1.724 64.942 63.200 0.030 0.000 1.105 23 S HN 0.462 nan 8.310 nan 0.000 0.468 24 E N 1.722 121.948 120.200 0.043 0.000 2.164 24 E HA -0.263 4.087 4.350 0.000 0.000 0.206 24 E C 1.734 178.367 176.600 0.055 0.000 1.032 24 E CA 2.272 58.703 56.400 0.052 0.000 0.832 24 E CB -0.036 29.693 29.700 0.048 0.000 0.742 24 E HN 0.669 nan 8.360 nan 0.000 0.460 25 S N 0.275 116.001 115.700 0.044 0.000 2.368 25 S HA -0.117 4.353 4.470 0.000 0.000 0.224 25 S C 0.770 175.396 174.600 0.043 0.000 1.029 25 S CA 0.609 58.833 58.200 0.040 0.000 0.988 25 S CB -0.341 62.877 63.200 0.030 0.000 0.838 25 S HN 0.258 nan 8.310 nan 0.000 0.462 26 E N 3.114 123.341 120.200 0.044 0.000 2.391 26 E HA 0.274 4.624 4.350 0.000 0.000 0.255 26 E C -2.512 174.126 176.600 0.063 0.000 1.187 26 E CA -2.204 54.225 56.400 0.047 0.000 0.941 26 E CB -0.194 29.531 29.700 0.043 0.000 1.010 26 E HN 0.289 nan 8.360 nan 0.000 0.458 27 P HA 0.046 nan 4.420 nan 0.000 0.277 27 P C -0.672 176.689 177.300 0.101 0.000 1.240 27 P CA -0.234 62.921 63.100 0.091 0.000 0.798 27 P CB 0.745 32.498 31.700 0.089 0.000 0.979 28 T N 1.394 116.030 114.554 0.137 0.000 2.837 28 T HA 0.297 4.647 4.350 0.000 0.000 0.285 28 T C 0.133 174.908 174.700 0.125 0.000 0.984 28 T CA -0.004 62.185 62.100 0.149 0.000 1.049 28 T CB 0.119 69.115 68.868 0.214 0.000 0.947 28 T HN 0.258 nan 8.240 nan 0.000 0.472 29 T N 3.436 118.029 114.554 0.064 0.000 3.016 29 T HA 0.341 4.691 4.350 0.000 0.000 0.335 29 T C 0.325 174.924 174.700 -0.168 0.000 1.176 29 T CA -0.478 61.602 62.100 -0.033 0.000 0.987 29 T CB -0.000 68.847 68.868 -0.035 0.000 1.073 29 T HN 0.310 nan 8.240 nan 0.000 0.547 30 V N 4.103 123.796 119.914 -0.369 0.000 2.583 30 V HA 0.533 4.653 4.120 0.000 0.000 0.287 30 V C 0.481 176.155 176.094 -0.701 0.000 1.051 30 V CA -0.412 61.484 62.300 -0.673 0.000 1.010 30 V CB 1.070 32.325 31.823 -0.946 0.000 0.988 30 V HN 1.002 nan 8.190 nan 0.000 0.478 31 S N 4.240 119.623 115.700 -0.528 0.000 2.546 31 S HA 0.899 5.369 4.470 0.000 0.000 0.274 31 S C -1.197 173.211 174.600 -0.321 0.000 1.121 31 S CA -0.828 57.084 58.200 -0.480 0.000 0.887 31 S CB 1.980 64.981 63.200 -0.331 0.000 1.094 31 S HN 0.841 nan 8.310 nan 0.000 0.474 32 Y N -1.317 118.874 120.300 -0.183 0.000 2.638 32 Y HA 0.842 5.392 4.550 0.000 0.000 0.335 32 Y C -1.014 174.825 175.900 -0.101 0.000 1.155 32 Y CA -1.152 56.872 58.100 -0.127 0.000 1.046 32 Y CB 1.281 39.668 38.460 -0.122 0.000 1.303 32 Y HN 0.840 nan 8.280 nan 0.000 0.460 33 E N 1.935 122.244 120.200 0.183 0.000 2.378 33 E HA 0.592 4.942 4.350 0.000 0.000 0.282 33 E C -2.162 174.491 176.600 0.089 0.000 0.910 33 E CA -0.356 56.107 56.400 0.106 0.000 0.816 33 E CB 1.236 30.952 29.700 0.027 0.000 1.359 33 E HN 0.733 nan 8.360 nan 0.000 0.397 34 I N 3.372 123.983 120.570 0.068 0.000 2.447 34 I HA 0.634 4.804 4.170 0.000 0.000 0.287 34 I C -0.024 176.098 176.117 0.008 0.000 1.023 34 I CA -0.707 60.606 61.300 0.021 0.000 1.083 34 I CB 1.768 39.747 38.000 -0.036 0.000 1.245 34 I HN 0.507 nan 8.210 nan 0.000 0.434 35 A N 3.758 126.584 122.820 0.009 0.000 2.284 35 A HA 0.843 5.163 4.320 0.000 0.000 0.317 35 A C 0.929 178.514 177.584 0.002 0.000 1.120 35 A CA -0.039 52.001 52.037 0.005 0.000 0.900 35 A CB 0.826 19.831 19.000 0.007 0.000 1.319 35 A HN 1.222 nan 8.150 nan 0.000 0.494 36 G N -0.152 108.649 108.800 0.001 0.000 2.153 36 G HA2 -0.212 3.748 3.960 0.000 0.000 0.252 36 G HA3 -0.212 3.748 3.960 0.000 0.000 0.252 36 G C 0.067 174.968 174.900 0.000 0.000 0.994 36 G CA 0.354 45.454 45.100 0.001 0.000 0.698 36 G HN 0.754 nan 8.290 nan 0.000 0.521 37 N N 0.051 118.749 118.700 -0.002 0.000 2.447 37 N HA 0.465 5.205 4.740 0.000 0.000 0.271 37 N C 0.488 175.998 175.510 0.000 0.000 1.226 37 N CA -0.154 52.895 53.050 -0.003 0.000 0.980 37 N CB 0.744 39.223 38.487 -0.013 0.000 1.206 37 N HN 0.156 nan 8.380 nan 0.000 0.558 38 S N 1.892 117.594 115.700 0.003 0.000 2.560 38 S HA 0.137 4.607 4.470 0.000 0.000 0.284 38 S C -2.117 172.484 174.600 0.002 0.000 1.327 38 S CA -0.681 57.522 58.200 0.005 0.000 1.055 38 S CB 0.366 63.571 63.200 0.009 0.000 0.868 38 S HN 0.419 nan 8.310 nan 0.000 0.506 39 P HA 0.088 nan 4.420 nan 0.000 0.275 39 P C -0.616 176.686 177.300 0.003 0.000 1.227 39 P CA -0.249 62.852 63.100 0.002 0.000 0.781 39 P CB 0.241 31.943 31.700 0.003 0.000 0.906 40 N N -0.660 118.041 118.700 0.002 0.000 2.688 40 N HA -0.170 4.570 4.740 0.000 0.000 0.258 40 N C -0.176 175.335 175.510 0.002 0.000 1.016 40 N CA 1.351 54.403 53.050 0.002 0.000 0.747 40 N CB -1.389 37.099 38.487 0.003 0.000 0.895 40 N HN 0.685 nan 8.380 nan 0.000 0.543 41 A N 0.117 122.937 122.820 0.000 0.000 2.530 41 A HA 0.711 5.031 4.320 0.000 0.000 0.288 41 A C -0.707 176.874 177.584 -0.004 0.000 1.172 41 A CA -0.719 51.319 52.037 0.001 0.000 0.733 41 A CB 1.626 20.629 19.000 0.005 0.000 1.320 41 A HN 0.179 nan 8.150 nan 0.000 0.419 42 E N 1.007 121.207 120.200 -0.001 0.000 2.145 42 E HA 0.499 4.849 4.350 0.000 0.000 0.270 42 E C -0.982 175.618 176.600 -0.001 0.000 0.906 42 E CA -0.794 55.602 56.400 -0.007 0.000 0.761 42 E CB 1.613 31.313 29.700 -0.000 0.000 1.116 42 E HN 0.411 nan 8.360 nan 0.000 0.408 43 R N 1.471 121.961 120.500 -0.017 0.000 2.562 43 R HA 0.401 4.741 4.340 0.000 0.000 0.298 43 R C 0.190 176.497 176.300 0.012 0.000 0.961 43 R CA -0.922 55.183 56.100 0.008 0.000 0.881 43 R CB 1.681 31.983 30.300 0.003 0.000 1.159 43 R HN 0.652 nan 8.270 nan 0.000 0.450 44 G N 1.453 110.275 108.800 0.037 0.000 2.414 44 G HA2 0.187 4.147 3.960 0.000 0.000 0.236 44 G HA3 0.187 4.147 3.960 0.000 0.000 0.236 44 G C -1.006 173.905 174.900 0.018 0.000 1.293 44 G CA 0.121 45.186 45.100 -0.058 0.000 0.869 44 G HN 0.387 nan 8.290 nan 0.000 0.556 45 F N 2.094 121.811 119.950 -0.387 0.000 2.612 45 F HA 0.484 5.011 4.527 0.000 0.000 0.332 45 F C -0.162 175.558 175.800 -0.134 0.000 1.167 45 F CA -1.036 56.843 58.000 -0.202 0.000 0.970 45 F CB 1.166 40.108 39.000 -0.097 0.000 1.234 45 F HN 0.628 nan 8.300 nan 0.000 0.453 46 H N 4.601 123.705 119.070 0.056 0.000 2.946 46 H HA 0.655 5.211 4.556 0.000 0.000 0.365 46 H C -0.973 174.403 175.328 0.079 0.000 1.197 46 H CA -1.202 54.867 56.048 0.036 0.000 1.131 46 H CB 2.731 32.573 29.762 0.133 0.000 1.849 46 H HN 0.335 nan 8.280 nan 0.000 0.555 47 I N 2.386 123.119 120.570 0.272 0.000 2.362 47 I HA 0.181 4.351 4.170 0.000 0.000 0.289 47 I C -0.852 175.505 176.117 0.400 0.000 0.994 47 I CA -0.439 61.018 61.300 0.261 0.000 1.158 47 I CB 0.654 38.756 38.000 0.170 0.000 1.315 47 I HN 0.241 nan 8.210 nan 0.000 0.451 48 F N 3.766 123.754 119.950 0.063 0.000 2.370 48 F HA 0.183 4.710 4.527 0.000 0.000 0.324 48 F C 1.700 177.442 175.800 -0.096 0.000 1.116 48 F CA -0.741 57.296 58.000 0.061 0.000 1.123 48 F CB 0.738 39.785 39.000 0.078 0.000 1.238 48 F HN 0.536 nan 8.300 nan 0.000 0.536 49 E N 0.888 121.044 120.200 -0.072 0.000 2.118 49 E HA -0.163 4.187 4.350 0.000 0.000 0.195 49 E C -0.424 175.756 176.600 -0.699 0.000 0.992 49 E CA 1.348 57.458 56.400 -0.484 0.000 0.804 49 E CB 0.116 29.326 29.700 -0.817 0.000 0.741 49 E HN 0.339 nan 8.360 nan 0.000 0.458 50 F N -2.001 117.973 119.950 0.039 0.000 2.579 50 F HA 0.484 5.011 4.527 0.000 0.000 0.324 50 F C 1.141 176.938 175.800 -0.006 0.000 1.058 50 F CA -0.619 57.376 58.000 -0.009 0.000 0.944 50 F CB 1.682 40.687 39.000 0.009 0.000 1.245 50 F HN -0.163 nan 8.300 nan 0.000 0.477 51 G N -0.774 108.125 108.800 0.164 0.000 3.088 51 G HA2 -0.046 3.914 3.960 0.000 0.000 0.217 51 G HA3 -0.046 3.914 3.960 0.000 0.000 0.217 51 G C -0.116 174.819 174.900 0.059 0.000 1.159 51 G CA -0.030 45.108 45.100 0.063 0.000 0.760 51 G HN 0.536 nan 8.290 nan 0.000 0.550 52 D N 1.335 121.791 120.400 0.093 0.000 2.389 52 D HA 0.314 4.954 4.640 0.000 0.000 0.263 52 D C 0.929 177.246 176.300 0.027 0.000 1.255 52 D CA 0.132 54.150 54.000 0.029 0.000 0.914 52 D CB 1.120 41.903 40.800 -0.028 0.000 1.116 52 D HN 0.086 nan 8.370 nan 0.000 0.502 53 A N 2.938 125.759 122.820 0.002 0.000 2.564 53 A HA 0.075 4.395 4.320 0.000 0.000 0.279 53 A C 1.731 179.308 177.584 -0.012 0.000 1.232 53 A CA 0.294 52.327 52.037 -0.007 0.000 0.950 53 A CB -0.262 18.726 19.000 -0.020 0.000 1.138 53 A HN 0.593 nan 8.150 nan 0.000 0.526 54 T N -2.085 112.460 114.554 -0.015 0.000 2.849 54 T HA -0.141 4.209 4.350 0.000 0.000 0.270 54 T C 0.959 175.650 174.700 -0.015 0.000 1.066 54 T CA 1.803 63.891 62.100 -0.019 0.000 1.130 54 T CB -0.283 68.568 68.868 -0.028 0.000 0.864 54 T HN 0.358 nan 8.240 nan 0.000 0.481 55 N N 0.760 119.454 118.700 -0.010 0.000 2.571 55 N HA 0.363 5.103 4.740 0.000 0.000 0.298 55 N C 0.835 176.349 175.510 0.006 0.000 1.671 55 N CA 0.531 53.578 53.050 -0.004 0.000 0.900 55 N CB 0.328 38.812 38.487 -0.006 0.000 1.365 55 N HN 0.569 nan 8.380 nan 0.000 0.493 56 G N 0.599 109.399 108.800 -0.000 0.000 2.596 56 G HA2 -0.451 3.509 3.960 0.000 0.000 0.295 56 G HA3 -0.451 3.509 3.960 0.000 0.000 0.295 56 G C 1.652 176.559 174.900 0.012 0.000 1.240 56 G CA 0.660 45.758 45.100 -0.004 0.000 0.985 56 G HN 0.940 nan 8.290 nan 0.000 0.555 57 C N -0.652 118.660 119.300 0.021 0.000 2.413 57 C HA 0.086 4.546 4.460 0.000 0.000 0.276 57 C C 2.908 177.981 174.990 0.139 0.000 1.248 57 C CA 2.317 61.378 59.018 0.071 0.000 1.742 57 C CB -1.627 26.168 27.740 0.091 0.000 2.017 57 C HN 0.933 nan 8.230 nan 0.000 0.481 58 V N 2.847 122.818 119.914 0.095 0.000 2.287 58 V HA -0.202 3.918 4.120 0.000 0.000 0.248 58 V C 3.101 179.257 176.094 0.104 0.000 1.053 58 V CA 2.833 65.188 62.300 0.092 0.000 1.027 58 V CB -1.051 30.802 31.823 0.051 0.000 0.646 58 V HN 0.870 nan 8.190 nan 0.000 0.447 59 S N 0.543 116.287 115.700 0.074 0.000 2.481 59 S HA 0.024 4.494 4.470 0.000 0.000 0.231 59 S C 1.920 176.621 174.600 0.168 0.000 0.996 59 S CA 0.941 59.170 58.200 0.049 0.000 0.942 59 S CB -0.286 62.909 63.200 -0.008 0.000 0.768 59 S HN 0.563 nan 8.310 nan 0.000 0.520 60 A N 1.580 124.545 122.820 0.241 0.000 2.066 60 A HA 0.496 4.816 4.320 0.000 0.000 0.218 60 A C 1.592 179.500 177.584 0.541 0.000 1.157 60 A CA 0.794 53.054 52.037 0.373 0.000 0.670 60 A CB -1.318 17.850 19.000 0.281 0.000 0.804 60 A HN 1.526 nan 8.150 nan 0.000 0.453 61 G N -0.934 108.136 108.800 0.450 0.000 2.693 61 G HA2 -0.133 3.827 3.960 0.000 0.000 0.226 61 G HA3 -0.133 3.827 3.960 0.000 0.000 0.226 61 G C -2.397 172.567 174.900 0.106 0.000 1.354 61 G CA -0.237 45.063 45.100 0.335 0.000 0.873 61 G HN 0.514 nan 8.290 nan 0.000 0.562 62 P HA 0.273 nan 4.420 nan 0.000 0.302 62 P C -0.037 176.963 177.300 -0.501 0.000 1.307 62 P CA -0.423 62.469 63.100 -0.346 0.000 0.754 62 P CB 0.401 31.930 31.700 -0.284 0.000 1.298 63 H N -1.310 117.357 119.070 -0.672 0.000 2.897 63 H HA 0.029 4.585 4.556 0.000 0.000 0.347 63 H C 0.082 175.195 175.328 -0.358 0.000 1.068 63 H CA -0.640 55.051 56.048 -0.595 0.000 1.426 63 H CB -0.043 29.440 29.762 -0.465 0.000 1.410 63 H HN 0.254 nan 8.280 nan 0.000 0.597 64 F N 3.454 123.286 119.950 -0.197 0.000 2.571 64 F HA -0.038 4.489 4.527 0.000 0.000 0.384 64 F C 0.187 175.871 175.800 -0.194 0.000 1.058 64 F CA -0.024 57.850 58.000 -0.210 0.000 1.200 64 F CB -0.232 38.688 39.000 -0.133 0.000 1.077 64 F HN 0.536 nan 8.300 nan 0.000 0.558 65 N N 8.078 126.468 118.700 -0.516 0.000 2.726 65 N HA 0.244 4.984 4.740 0.000 0.000 0.253 65 N C -2.090 173.082 175.510 -0.564 0.000 1.530 65 N CA -1.252 51.489 53.050 -0.515 0.000 0.772 65 N CB 0.877 39.114 38.487 -0.417 0.000 1.220 65 N HN 0.319 nan 8.380 nan 0.000 0.508 66 P HA -0.044 nan 4.420 nan 0.000 0.225 66 P C 0.016 176.820 177.300 -0.826 0.000 1.148 66 P CA 0.748 63.317 63.100 -0.885 0.000 0.779 66 P CB -0.040 30.957 31.700 -1.172 0.000 0.780 67 F N 0.234 120.073 119.950 -0.185 0.000 2.684 67 F HA 0.331 4.858 4.527 0.000 0.000 0.298 67 F C 0.806 176.567 175.800 -0.065 0.000 1.120 67 F CA -0.930 57.010 58.000 -0.100 0.000 1.332 67 F CB -0.487 38.461 39.000 -0.086 0.000 0.986 67 F HN -0.265 nan 8.300 nan 0.000 0.524 68 K N 0.983 121.386 120.400 0.004 0.000 3.540 68 K HA -0.258 4.062 4.320 0.000 0.000 0.274 68 K C -0.068 176.574 176.600 0.071 0.000 0.890 68 K CA 0.691 56.986 56.287 0.014 0.000 0.701 68 K CB -1.150 31.353 32.500 0.004 0.000 1.523 68 K HN 0.442 nan 8.250 nan 0.000 0.450 69 K N -0.094 120.383 120.400 0.128 0.000 2.312 69 K HA 0.373 4.693 4.320 0.000 0.000 0.236 69 K C 0.755 177.461 176.600 0.177 0.000 1.079 69 K CA -0.615 55.746 56.287 0.122 0.000 0.900 69 K CB 1.129 33.685 32.500 0.093 0.000 1.297 69 K HN 0.256 nan 8.250 nan 0.000 0.498 70 T N -2.035 112.549 114.554 0.050 0.000 2.862 70 T HA 0.126 4.476 4.350 0.000 0.000 0.276 70 T C 0.047 174.525 174.700 -0.371 0.000 0.974 70 T CA -0.501 61.592 62.100 -0.012 0.000 0.966 70 T CB 0.708 69.564 68.868 -0.019 0.000 1.072 70 T HN 0.528 nan 8.240 nan 0.000 0.538 71 H N -0.835 117.879 119.070 -0.594 0.000 2.732 71 H HA 0.585 5.141 4.556 0.000 0.000 0.351 71 H C 0.381 175.518 175.328 -0.319 0.000 1.090 71 H CA 1.149 56.781 56.048 -0.694 0.000 1.431 71 H CB 0.065 29.626 29.762 -0.334 0.000 1.447 71 H HN 1.083 nan 8.280 nan 0.000 0.582 72 G N 1.347 109.686 108.800 -0.768 0.000 2.606 72 G HA2 0.566 4.526 3.960 0.000 0.000 0.300 72 G HA3 0.566 4.526 3.960 0.000 0.000 0.300 72 G C -1.358 173.259 174.900 -0.470 0.000 1.360 72 G CA -0.366 44.425 45.100 -0.515 0.000 0.783 72 G HN 0.854 nan 8.290 nan 0.000 0.484 73 A N -0.341 122.320 122.820 -0.265 0.000 2.272 73 A HA 0.741 5.061 4.320 0.000 0.000 0.275 73 A C -1.369 176.134 177.584 -0.134 0.000 1.096 73 A CA -1.073 50.860 52.037 -0.174 0.000 0.822 73 A CB 0.620 19.549 19.000 -0.118 0.000 1.088 73 A HN 0.320 nan 8.150 nan 0.000 0.495 74 P HA -0.074 nan 4.420 nan 0.000 0.222 74 P C 1.123 178.376 177.300 -0.078 0.000 1.147 74 P CA 1.879 64.921 63.100 -0.097 0.000 0.790 74 P CB 0.059 31.665 31.700 -0.156 0.000 0.780 75 T N -5.589 108.919 114.554 -0.077 0.000 3.122 75 T HA 0.127 4.477 4.350 0.000 0.000 0.250 75 T C 0.347 175.012 174.700 -0.058 0.000 1.067 75 T CA -0.279 61.786 62.100 -0.058 0.000 0.966 75 T CB -0.456 68.381 68.868 -0.051 0.000 1.002 75 T HN -0.112 nan 8.240 nan 0.000 0.542 76 D N 1.381 121.737 120.400 -0.073 0.000 2.332 76 D HA 0.348 4.988 4.640 0.000 0.000 0.252 76 D C 1.026 177.285 176.300 -0.068 0.000 1.050 76 D CA -0.750 53.205 54.000 -0.075 0.000 0.970 76 D CB 1.429 42.169 40.800 -0.099 0.000 1.141 76 D HN 0.196 nan 8.370 nan 0.000 0.485 77 E N -0.461 119.701 120.200 -0.063 0.000 2.102 77 E HA 0.034 4.384 4.350 0.000 0.000 0.190 77 E C 0.110 176.671 176.600 -0.064 0.000 0.971 77 E CA 0.472 56.835 56.400 -0.062 0.000 0.821 77 E CB 0.407 30.074 29.700 -0.056 0.000 0.777 77 E HN 0.097 nan 8.360 nan 0.000 0.460 78 V N 3.610 123.484 119.914 -0.066 0.000 2.356 78 V HA 0.194 4.314 4.120 0.000 0.000 0.258 78 V C -0.170 175.867 176.094 -0.096 0.000 1.065 78 V CA 0.004 62.267 62.300 -0.063 0.000 0.935 78 V CB -0.379 31.409 31.823 -0.059 0.000 1.061 78 V HN 0.255 nan 8.190 nan 0.000 0.484 79 R N 2.053 122.509 120.500 -0.074 0.000 2.664 79 R HA 0.510 4.850 4.340 0.000 0.000 0.266 79 R C -1.034 175.273 176.300 0.012 0.000 1.046 79 R CA -0.998 55.031 56.100 -0.118 0.000 0.885 79 R CB 1.149 31.380 30.300 -0.115 0.000 1.254 79 R HN 0.590 nan 8.270 nan 0.000 0.465 80 H N 0.481 119.560 119.070 0.016 0.000 2.732 80 H HA 0.032 4.588 4.556 0.000 0.000 0.351 80 H C 1.537 176.857 175.328 -0.014 0.000 1.090 80 H CA -0.149 55.895 56.048 -0.005 0.000 1.431 80 H CB 1.860 31.638 29.762 0.027 0.000 1.447 80 H HN 0.559 nan 8.280 nan 0.000 0.582 81 V N 1.527 121.479 119.914 0.063 0.000 2.594 81 V HA -0.087 4.033 4.120 0.000 0.000 0.253 81 V C 1.867 178.043 176.094 0.136 0.000 1.069 81 V CA 1.930 64.277 62.300 0.078 0.000 1.082 81 V CB -0.730 31.096 31.823 0.005 0.000 0.680 81 V HN 0.883 nan 8.190 nan 0.000 0.469 82 G N 0.182 109.065 108.800 0.137 0.000 2.956 82 G HA2 -0.002 3.958 3.960 0.000 0.000 0.207 82 G HA3 -0.002 3.958 3.960 0.000 0.000 0.207 82 G C 0.075 175.029 174.900 0.089 0.000 1.162 82 G CA 0.183 45.389 45.100 0.176 0.000 0.796 82 G HN 0.583 nan 8.290 nan 0.000 0.527 83 D N 0.550 121.001 120.400 0.085 0.000 2.280 83 D HA 0.329 4.969 4.640 0.000 0.000 0.243 83 D C 0.882 177.257 176.300 0.125 0.000 1.129 83 D CA -0.045 54.011 54.000 0.094 0.000 0.848 83 D CB 1.471 42.284 40.800 0.021 0.000 1.107 83 D HN 0.097 nan 8.370 nan 0.000 0.471 84 M N 1.136 120.858 119.600 0.204 0.000 2.496 84 M HA 0.227 4.707 4.480 0.000 0.000 0.330 84 M C 1.060 177.424 176.300 0.106 0.000 1.133 84 M CA -0.381 55.003 55.300 0.139 0.000 0.964 84 M CB 0.765 33.584 32.600 0.366 0.000 1.401 84 M HN 0.556 nan 8.290 nan 0.000 0.520 85 G N 2.327 111.202 108.800 0.124 0.000 2.566 85 G HA2 -0.244 3.716 3.960 0.000 0.000 0.280 85 G HA3 -0.244 3.716 3.960 0.000 0.000 0.280 85 G C -0.402 174.560 174.900 0.104 0.000 1.225 85 G CA -0.387 44.761 45.100 0.080 0.000 0.966 85 G HN 0.509 nan 8.290 nan 0.000 0.560 86 N N 0.085 118.806 118.700 0.035 0.000 2.370 86 N HA 0.566 5.306 4.740 0.000 0.000 0.303 86 N C 0.241 175.709 175.510 -0.070 0.000 1.103 86 N CA 0.180 53.230 53.050 -0.001 0.000 0.848 86 N CB 2.236 40.723 38.487 -0.000 0.000 1.235 86 N HN 1.130 nan 8.380 nan 0.000 0.496 87 V N -1.270 118.533 119.914 -0.186 0.000 2.834 87 V HA 0.572 4.692 4.120 0.000 0.000 0.313 87 V C -0.043 175.979 176.094 -0.120 0.000 1.060 87 V CA -0.697 61.437 62.300 -0.277 0.000 0.989 87 V CB 1.298 32.685 31.823 -0.727 0.000 1.041 87 V HN 0.438 nan 8.190 nan 0.000 0.459 88 K N 2.166 122.544 120.400 -0.037 0.000 2.182 88 K HA 0.579 4.899 4.320 0.000 0.000 0.262 88 K C -0.175 176.422 176.600 -0.005 0.000 0.957 88 K CA -0.334 55.946 56.287 -0.011 0.000 0.842 88 K CB 1.921 34.431 32.500 0.016 0.000 1.099 88 K HN 1.005 nan 8.250 nan 0.000 0.438 89 T N -0.944 113.604 114.554 -0.011 0.000 2.902 89 T HA 0.271 4.621 4.350 0.000 0.000 0.283 89 T C -0.018 174.683 174.700 0.002 0.000 1.009 89 T CA -0.967 61.129 62.100 -0.006 0.000 1.051 89 T CB 1.158 70.018 68.868 -0.012 0.000 0.999 89 T HN 0.605 nan 8.240 nan 0.000 0.474 90 D N 0.790 121.192 120.400 0.004 0.000 2.507 90 D HA 0.149 4.789 4.640 0.000 0.000 0.280 90 D C 1.467 177.769 176.300 0.003 0.000 1.219 90 D CA -0.666 53.336 54.000 0.004 0.000 1.085 90 D CB 0.386 41.189 40.800 0.005 0.000 1.134 90 D HN 0.588 nan 8.370 nan 0.000 0.583 91 E N -0.249 119.953 120.200 0.002 0.000 2.204 91 E HA -0.196 4.154 4.350 0.000 0.000 0.194 91 E C 0.367 176.968 176.600 0.002 0.000 0.989 91 E CA 0.836 57.237 56.400 0.002 0.000 0.824 91 E CB -0.651 29.050 29.700 0.002 0.000 0.756 91 E HN 0.414 nan 8.360 nan 0.000 0.477 92 N N 0.870 119.571 118.700 0.002 0.000 2.314 92 N HA 0.083 4.823 4.740 0.000 0.000 0.200 92 N C 0.792 176.303 175.510 0.002 0.000 1.135 92 N CA 0.787 53.838 53.050 0.002 0.000 0.835 92 N CB 0.793 39.281 38.487 0.002 0.000 0.989 92 N HN 0.433 nan 8.380 nan 0.000 0.478 93 G N 0.322 109.123 108.800 0.001 0.000 2.168 93 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 93 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 93 G C 0.015 174.914 174.900 -0.001 0.000 0.997 93 G CA 0.316 45.416 45.100 -0.000 0.000 0.708 93 G HN 0.211 nan 8.290 nan 0.000 0.520 94 V N 0.098 120.013 119.914 0.002 0.000 2.617 94 V HA 0.815 4.935 4.120 0.000 0.000 0.298 94 V C 0.574 176.674 176.094 0.011 0.000 1.048 94 V CA -0.083 62.220 62.300 0.006 0.000 0.964 94 V CB 1.842 33.670 31.823 0.008 0.000 1.004 94 V HN 1.239 nan 8.190 nan 0.000 0.466 95 A N 4.416 127.249 122.820 0.021 0.000 2.332 95 A HA 0.757 5.077 4.320 0.000 0.000 0.300 95 A C -0.572 177.110 177.584 0.163 0.000 1.153 95 A CA -0.643 51.427 52.037 0.055 0.000 0.764 95 A CB 0.898 19.869 19.000 -0.049 0.000 1.174 95 A HN 0.769 nan 8.150 nan 0.000 0.467 96 K N 2.171 122.658 120.400 0.146 0.000 2.427 96 K HA 0.737 5.057 4.320 0.000 0.000 0.252 96 K C -0.150 176.373 176.600 -0.129 0.000 0.931 96 K CA -0.017 56.289 56.287 0.032 0.000 0.793 96 K CB 2.076 34.563 32.500 -0.022 0.000 1.211 96 K HN 1.379 nan 8.250 nan 0.000 0.426 97 G N 0.731 109.156 108.800 -0.625 0.000 2.313 97 G HA2 0.357 4.317 3.960 0.000 0.000 0.296 97 G HA3 0.357 4.317 3.960 0.000 0.000 0.296 97 G C -1.611 172.656 174.900 -1.054 0.000 1.356 97 G CA -0.341 44.345 45.100 -0.690 0.000 0.833 97 G HN 0.778 nan 8.290 nan 0.000 0.552 98 S N -1.455 113.924 115.700 -0.536 0.000 2.688 98 S HA 0.978 5.448 4.470 0.000 0.000 0.275 98 S C -0.970 173.582 174.600 -0.082 0.000 1.175 98 S CA -0.210 57.717 58.200 -0.455 0.000 0.818 98 S CB 2.289 65.287 63.200 -0.336 0.000 1.157 98 S HN 2.370 nan 8.310 nan 0.000 0.482 99 F N -2.326 117.607 119.950 -0.029 0.000 2.944 99 F HA 0.720 5.247 4.527 0.000 0.000 0.324 99 F C -2.231 173.599 175.800 0.050 0.000 1.151 99 F CA -1.194 56.825 58.000 0.032 0.000 0.883 99 F CB 0.679 39.733 39.000 0.089 0.000 1.341 99 F HN 0.666 nan 8.300 nan 0.000 0.456 100 K N 0.995 121.651 120.400 0.426 0.000 2.376 100 K HA 0.526 4.846 4.320 0.000 0.000 0.257 100 K C -1.929 174.876 176.600 0.341 0.000 0.939 100 K CA -0.736 55.726 56.287 0.291 0.000 0.809 100 K CB 2.282 34.875 32.500 0.153 0.000 1.121 100 K HN 0.697 nan 8.250 nan 0.000 0.425 101 D N 0.010 120.610 120.400 0.333 0.000 2.342 101 D HA 0.267 4.907 4.640 0.000 0.000 0.243 101 D C 0.141 176.550 176.300 0.181 0.000 1.019 101 D CA -0.302 53.857 54.000 0.265 0.000 0.864 101 D CB 1.916 42.927 40.800 0.352 0.000 1.315 101 D HN 0.281 nan 8.370 nan 0.000 0.468 102 S N 1.032 116.808 115.700 0.127 0.000 2.483 102 S HA 0.116 4.586 4.470 0.000 0.000 0.221 102 S C 1.701 176.363 174.600 0.103 0.000 1.030 102 S CA -0.046 58.211 58.200 0.095 0.000 0.925 102 S CB 0.056 63.288 63.200 0.052 0.000 0.795 102 S HN 0.469 nan 8.310 nan 0.000 0.511 103 L N 1.027 122.322 121.223 0.120 0.000 2.127 103 L HA 0.223 4.563 4.340 0.000 0.000 0.203 103 L C 0.482 177.474 176.870 0.203 0.000 1.080 103 L CA 0.612 55.543 54.840 0.152 0.000 0.768 103 L CB -0.264 41.881 42.059 0.143 0.000 0.924 103 L HN 0.200 nan 8.230 nan 0.000 0.444 104 I N 1.472 122.174 120.570 0.220 0.000 2.598 104 I HA -0.045 4.125 4.170 0.000 0.000 0.284 104 I C -0.059 176.177 176.117 0.199 0.000 1.140 104 I CA 0.793 62.239 61.300 0.244 0.000 1.420 104 I CB 0.157 38.346 38.000 0.315 0.000 1.387 104 I HN 0.161 nan 8.210 nan 0.000 0.553 105 K N 5.779 126.277 120.400 0.163 0.000 2.469 105 K HA 0.379 4.699 4.320 0.000 0.000 0.254 105 K C -0.320 176.310 176.600 0.050 0.000 0.939 105 K CA -0.895 55.462 56.287 0.116 0.000 0.812 105 K CB 2.412 34.985 32.500 0.122 0.000 1.301 105 K HN 0.271 nan 8.250 nan 0.000 0.433 106 L N 1.663 122.907 121.223 0.035 0.000 2.585 106 L HA 0.343 4.683 4.340 0.000 0.000 0.226 106 L C 0.008 176.877 176.870 -0.002 0.000 1.113 106 L CA 0.681 55.512 54.840 -0.015 0.000 0.876 106 L CB 0.167 42.230 42.059 0.006 0.000 1.072 106 L HN 0.511 nan 8.230 nan 0.000 0.468 107 I N -1.560 119.026 120.570 0.025 0.000 2.785 107 I HA 0.688 4.858 4.170 0.000 0.000 0.302 107 I C 0.470 176.611 176.117 0.040 0.000 1.069 107 I CA -0.749 60.566 61.300 0.026 0.000 1.045 107 I CB 1.727 39.745 38.000 0.031 0.000 1.236 107 I HN 0.076 nan 8.210 nan 0.000 0.429 108 G N 4.580 113.400 108.800 0.034 0.000 2.712 108 G HA2 -0.107 3.853 3.960 0.000 0.000 0.683 108 G HA3 -0.107 3.853 3.960 0.000 0.000 0.683 108 G C -2.119 172.809 174.900 0.046 0.000 1.320 108 G CA -0.438 44.689 45.100 0.045 0.000 0.847 108 G HN 0.526 nan 8.290 nan 0.000 0.553 109 P HA -0.107 nan 4.420 nan 0.000 0.220 109 P C 1.374 178.714 177.300 0.068 0.000 1.144 109 P CA 2.349 65.477 63.100 0.046 0.000 0.800 109 P CB -0.184 31.541 31.700 0.041 0.000 0.772 110 T N -4.301 110.314 114.554 0.102 0.000 3.214 110 T HA 0.193 4.543 4.350 0.000 0.000 0.264 110 T C 0.646 175.491 174.700 0.242 0.000 1.012 110 T CA -0.472 61.743 62.100 0.192 0.000 0.901 110 T CB -0.717 68.215 68.868 0.107 0.000 1.070 110 T HN -0.013 nan 8.240 nan 0.000 0.561 111 S N 1.292 117.047 115.700 0.091 0.000 2.558 111 S HA 0.147 4.617 4.470 0.000 0.000 0.288 111 S C 1.446 175.966 174.600 -0.134 0.000 1.318 111 S CA -0.168 58.033 58.200 0.001 0.000 1.056 111 S CB 0.591 63.772 63.200 -0.032 0.000 0.853 111 S HN 0.624 nan 8.310 nan 0.000 0.505 112 V N 3.502 123.303 119.914 -0.188 0.000 3.649 112 V HA 0.321 4.441 4.120 0.000 0.000 0.275 112 V C 0.602 176.487 176.094 -0.349 0.000 1.281 112 V CA -0.185 61.902 62.300 -0.356 0.000 1.143 112 V CB -0.562 31.068 31.823 -0.321 0.000 0.892 112 V HN 0.571 nan 8.190 nan 0.000 0.441 113 V N 2.615 122.373 119.914 -0.260 0.000 2.694 113 V HA 0.470 4.590 4.120 0.000 0.000 0.306 113 V C 1.765 177.752 176.094 -0.178 0.000 1.054 113 V CA 1.528 63.704 62.300 -0.206 0.000 1.161 113 V CB -0.099 31.645 31.823 -0.131 0.000 0.916 113 V HN 0.912 nan 8.190 nan 0.000 0.490 114 G N 4.060 112.775 108.800 -0.140 0.000 2.199 114 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 114 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 114 G C 0.374 175.212 174.900 -0.104 0.000 0.982 114 G CA 0.430 45.471 45.100 -0.099 0.000 0.632 114 G HN 0.644 nan 8.290 nan 0.000 0.529 115 R N -0.057 120.340 120.500 -0.171 0.000 2.730 115 R HA 0.723 5.063 4.340 0.000 0.000 0.228 115 R C -0.154 176.090 176.300 -0.092 0.000 1.312 115 R CA -0.247 55.756 56.100 -0.162 0.000 1.093 115 R CB 0.677 30.778 30.300 -0.331 0.000 1.583 115 R HN 0.154 nan 8.270 nan 0.000 0.535 116 S N 0.219 115.895 115.700 -0.039 0.000 2.475 116 S HA 0.357 4.827 4.470 0.000 0.000 0.298 116 S C -0.695 173.902 174.600 -0.006 0.000 1.119 116 S CA -0.756 57.428 58.200 -0.026 0.000 1.085 116 S CB 1.808 64.977 63.200 -0.052 0.000 1.028 116 S HN 0.180 nan 8.310 nan 0.000 0.489 117 V N 3.777 123.677 119.914 -0.024 0.000 2.435 117 V HA 0.674 4.794 4.120 0.000 0.000 0.290 117 V C -0.260 175.775 176.094 -0.098 0.000 1.030 117 V CA -0.480 61.800 62.300 -0.035 0.000 0.881 117 V CB 1.533 33.386 31.823 0.051 0.000 0.983 117 V HN 0.683 nan 8.190 nan 0.000 0.445 118 V N 6.499 126.331 119.914 -0.136 0.000 2.760 118 V HA 0.732 4.852 4.120 0.000 0.000 0.309 118 V C -1.269 174.799 176.094 -0.043 0.000 1.077 118 V CA -0.726 61.468 62.300 -0.176 0.000 0.910 118 V CB 1.903 33.444 31.823 -0.470 0.000 1.008 118 V HN 0.771 nan 8.190 nan 0.000 0.424 119 I N 6.014 126.594 120.570 0.016 0.000 2.354 119 I HA 0.573 4.743 4.170 0.000 0.000 0.292 119 I C 0.193 176.307 176.117 -0.004 0.000 0.989 119 I CA 0.181 61.569 61.300 0.146 0.000 1.188 119 I CB 1.124 39.208 38.000 0.139 0.000 1.342 119 I HN 0.818 nan 8.210 nan 0.000 0.457 120 H N 5.226 124.320 119.070 0.040 0.000 2.490 120 H HA 0.467 5.023 4.556 0.000 0.000 0.354 120 H C 0.407 175.753 175.328 0.030 0.000 1.365 120 H CA -0.035 56.039 56.048 0.043 0.000 1.413 120 H CB 1.340 31.141 29.762 0.065 0.000 1.631 120 H HN 0.717 nan 8.280 nan 0.000 0.607 121 A N 0.590 123.524 122.820 0.189 0.000 2.115 121 A HA 0.229 4.549 4.320 0.000 0.000 0.211 121 A C 1.244 178.884 177.584 0.093 0.000 1.169 121 A CA 0.816 52.916 52.037 0.104 0.000 0.787 121 A CB 0.032 19.082 19.000 0.083 0.000 0.858 121 A HN 0.657 nan 8.150 nan 0.000 0.474 122 G N -1.273 107.596 108.800 0.116 0.000 2.971 122 G HA2 0.497 4.457 3.960 0.000 0.000 0.235 122 G HA3 0.497 4.457 3.960 0.000 0.000 0.235 122 G C -0.753 174.183 174.900 0.060 0.000 1.351 122 G CA -0.446 44.698 45.100 0.074 0.000 1.039 122 G HN 0.238 nan 8.290 nan 0.000 0.563 123 Q N -0.085 119.740 119.800 0.043 0.000 2.282 123 Q HA 0.282 4.622 4.340 0.000 0.000 0.260 123 Q C -1.334 174.692 176.000 0.045 0.000 0.964 123 Q CA -0.676 55.148 55.803 0.036 0.000 0.880 123 Q CB 1.652 30.407 28.738 0.029 0.000 1.286 123 Q HN 0.461 nan 8.270 nan 0.000 0.445 124 D N 2.514 122.951 120.400 0.061 0.000 2.343 124 D HA -0.033 4.607 4.640 0.000 0.000 0.255 124 D C 0.026 176.392 176.300 0.110 0.000 1.187 124 D CA -0.119 53.961 54.000 0.133 0.000 0.875 124 D CB 1.041 41.981 40.800 0.234 0.000 1.136 124 D HN 0.613 nan 8.370 nan 0.000 0.469 125 D N 3.912 124.380 120.400 0.113 0.000 2.324 125 D HA -0.060 4.580 4.640 0.000 0.000 0.235 125 D C 1.227 177.551 176.300 0.038 0.000 1.095 125 D CA -0.130 53.909 54.000 0.066 0.000 0.871 125 D CB -0.595 40.238 40.800 0.055 0.000 0.906 125 D HN 0.570 nan 8.370 nan 0.000 0.522 126 L N -1.644 119.600 121.223 0.034 0.000 4.367 126 L HA -0.290 4.050 4.340 0.000 0.000 0.424 126 L C 1.556 178.306 176.870 -0.199 0.000 1.152 126 L CA 0.344 55.112 54.840 -0.120 0.000 0.974 126 L CB -2.122 39.887 42.059 -0.085 0.000 2.012 126 L HN 0.455 nan 8.230 nan 0.000 0.922 127 G N -0.741 108.027 108.800 -0.053 0.000 2.179 127 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 127 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 127 G C 0.821 175.706 174.900 -0.025 0.000 0.977 127 G CA 0.696 45.783 45.100 -0.020 0.000 0.641 127 G HN 0.494 nan 8.290 nan 0.000 0.533 128 K N 0.891 121.274 120.400 -0.030 0.000 2.365 128 K HA 0.200 4.520 4.320 0.000 0.000 0.199 128 K C 1.927 178.524 176.600 -0.005 0.000 1.045 128 K CA 0.254 56.527 56.287 -0.023 0.000 0.962 128 K CB -0.065 32.420 32.500 -0.025 0.000 0.759 128 K HN 0.504 nan 8.250 nan 0.000 0.469 129 G N 1.607 110.413 108.800 0.010 0.000 2.647 129 G HA2 -0.130 3.830 3.960 0.000 0.000 0.234 129 G HA3 -0.130 3.830 3.960 0.000 0.000 0.234 129 G C 0.053 174.958 174.900 0.009 0.000 1.252 129 G CA -0.390 44.719 45.100 0.015 0.000 0.846 129 G HN 0.057 nan 8.290 nan 0.000 0.589 130 D N -0.414 119.991 120.400 0.008 0.000 2.123 130 D HA -0.043 4.597 4.640 0.000 0.000 0.200 130 D C 2.153 178.456 176.300 0.006 0.000 0.976 130 D CA 1.408 55.410 54.000 0.004 0.000 0.831 130 D CB -0.715 40.087 40.800 0.004 0.000 0.974 130 D HN 0.600 nan 8.370 nan 0.000 0.469 131 T N -0.378 114.182 114.554 0.008 0.000 2.716 131 T HA -0.055 4.295 4.350 0.000 0.000 0.335 131 T C 1.214 175.918 174.700 0.008 0.000 1.081 131 T CA -0.052 62.052 62.100 0.008 0.000 1.073 131 T CB 1.184 70.057 68.868 0.009 0.000 0.993 131 T HN -0.157 nan 8.240 nan 0.000 0.547 132 E N -0.013 120.190 120.200 0.005 0.000 2.158 132 E HA -0.037 4.313 4.350 0.000 0.000 0.191 132 E C 2.017 178.617 176.600 0.001 0.000 0.982 132 E CA 1.023 57.424 56.400 0.003 0.000 0.823 132 E CB -0.339 29.361 29.700 0.000 0.000 0.766 132 E HN 0.825 nan 8.360 nan 0.000 0.468 133 E N -0.202 119.997 120.200 -0.002 0.000 2.153 133 E HA -0.118 4.232 4.350 0.000 0.000 0.194 133 E C 1.898 178.494 176.600 -0.007 0.000 0.988 133 E CA 1.303 57.696 56.400 -0.012 0.000 0.811 133 E CB -0.568 29.128 29.700 -0.008 0.000 0.746 133 E HN 0.158 nan 8.360 nan 0.000 0.466 134 S N -0.791 114.920 115.700 0.018 0.000 2.419 134 S HA -0.045 4.425 4.470 0.000 0.000 0.233 134 S C 1.662 176.319 174.600 0.095 0.000 1.016 134 S CA 0.805 59.038 58.200 0.055 0.000 0.974 134 S CB -0.197 63.032 63.200 0.047 0.000 0.786 134 S HN 0.399 nan 8.310 nan 0.000 0.492 135 L N 0.225 121.479 121.223 0.051 0.000 2.599 135 L HA 0.193 4.533 4.340 0.000 0.000 0.230 135 L C 2.398 179.307 176.870 0.066 0.000 1.141 135 L CA 0.462 55.337 54.840 0.059 0.000 0.877 135 L CB -0.097 41.977 42.059 0.025 0.000 1.009 135 L HN 0.271 nan 8.230 nan 0.000 0.447 136 K N -0.373 120.030 120.400 0.005 0.000 2.274 136 K HA -0.000 4.320 4.320 0.000 0.000 0.219 136 K C 1.916 178.360 176.600 -0.260 0.000 1.058 136 K CA 1.460 57.721 56.287 -0.043 0.000 0.920 136 K CB 0.232 32.684 32.500 -0.081 0.000 1.124 136 K HN 0.182 nan 8.250 nan 0.000 0.464 137 T N -3.448 110.896 114.554 -0.351 0.000 3.015 137 T HA 0.212 4.562 4.350 0.000 0.000 0.250 137 T C 1.189 175.603 174.700 -0.477 0.000 1.057 137 T CA 0.950 62.721 62.100 -0.549 0.000 1.066 137 T CB 0.682 69.363 68.868 -0.312 0.000 0.959 137 T HN 0.460 nan 8.240 nan 0.000 0.488 138 G N 2.127 110.798 108.800 -0.216 0.000 2.157 138 G HA2 -0.270 3.690 3.960 0.000 0.000 0.239 138 G HA3 -0.270 3.690 3.960 0.000 0.000 0.239 138 G C 0.319 175.257 174.900 0.063 0.000 0.982 138 G CA -0.012 45.136 45.100 0.081 0.000 0.650 138 G HN 0.613 nan 8.290 nan 0.000 0.527 139 N N -1.668 117.036 118.700 0.006 0.000 2.740 139 N HA -0.250 4.490 4.740 0.000 0.000 0.248 139 N C 1.294 176.819 175.510 0.024 0.000 1.062 139 N CA 1.384 54.447 53.050 0.020 0.000 0.704 139 N CB -1.304 37.202 38.487 0.031 0.000 0.968 139 N HN 1.580 nan 8.380 nan 0.000 0.547 140 A N -0.211 122.601 122.820 -0.014 0.000 2.238 140 A HA 0.456 4.776 4.320 0.000 0.000 0.208 140 A C 1.549 179.173 177.584 0.065 0.000 1.177 140 A CA 1.433 53.434 52.037 -0.061 0.000 0.804 140 A CB -0.100 18.670 19.000 -0.383 0.000 0.823 140 A HN 1.133 nan 8.150 nan 0.000 0.482 141 G N -0.485 108.385 108.800 0.116 0.000 2.598 141 G HA2 -0.185 3.775 3.960 0.000 0.000 0.244 141 G HA3 -0.185 3.775 3.960 0.000 0.000 0.244 141 G C -2.411 172.659 174.900 0.283 0.000 1.302 141 G CA -0.311 44.888 45.100 0.165 0.000 0.903 141 G HN 0.383 nan 8.290 nan 0.000 0.575 142 P HA 0.276 nan 4.420 nan 0.000 0.272 142 P C -0.163 177.200 177.300 0.105 0.000 1.243 142 P CA 0.296 63.476 63.100 0.134 0.000 0.803 142 P CB 0.188 31.934 31.700 0.077 0.000 0.974 143 R N 0.881 121.365 120.500 -0.027 0.000 2.513 143 R HA 0.260 4.600 4.340 0.000 0.000 0.283 143 R C -2.348 173.887 176.300 -0.108 0.000 1.535 143 R CA -1.591 54.403 56.100 -0.177 0.000 1.315 143 R CB 0.461 30.541 30.300 -0.367 0.000 1.163 143 R HN 0.290 nan 8.270 nan 0.000 0.573 144 P HA -0.077 nan 4.420 nan 0.000 0.219 144 P C -0.027 177.246 177.300 -0.045 0.000 1.146 144 P CA 1.031 64.110 63.100 -0.036 0.000 0.808 144 P CB 0.444 32.137 31.700 -0.012 0.000 0.779 145 A N -1.070 121.712 122.820 -0.064 0.000 2.587 145 A HA 0.680 5.000 4.320 0.000 0.000 0.293 145 A C -0.626 176.908 177.584 -0.082 0.000 1.087 145 A CA -0.107 51.899 52.037 -0.052 0.000 0.692 145 A CB 1.247 20.237 19.000 -0.017 0.000 1.291 145 A HN 0.415 nan 8.150 nan 0.000 0.407 146 C N -1.200 118.059 119.300 -0.069 0.000 3.259 146 C HA 1.018 5.478 4.460 0.000 0.000 0.344 146 C C -0.056 174.906 174.990 -0.046 0.000 1.401 146 C CA 0.022 58.986 59.018 -0.089 0.000 1.219 146 C CB 1.123 28.755 27.740 -0.180 0.000 1.521 146 C HN 2.589 nan 8.230 nan 0.000 0.455 147 G N -0.112 108.664 108.800 -0.039 0.000 2.632 147 G HA2 0.618 4.578 3.960 0.000 0.000 0.292 147 G HA3 0.618 4.578 3.960 0.000 0.000 0.292 147 G C -1.744 173.151 174.900 -0.007 0.000 1.465 147 G CA -0.315 44.779 45.100 -0.010 0.000 0.824 147 G HN 1.431 nan 8.290 nan 0.000 0.509 148 V N 1.462 121.373 119.914 -0.005 0.000 2.546 148 V HA 0.352 4.472 4.120 0.000 0.000 0.284 148 V C 0.584 176.677 176.094 -0.003 0.000 1.050 148 V CA -0.434 61.858 62.300 -0.013 0.000 0.981 148 V CB 1.395 33.209 31.823 -0.015 0.000 0.990 148 V HN 0.557 nan 8.190 nan 0.000 0.474 149 I N 4.117 124.665 120.570 -0.037 0.000 2.396 149 I HA 0.480 4.650 4.170 0.000 0.000 0.289 149 I C 0.856 176.938 176.117 -0.058 0.000 1.056 149 I CA 0.452 61.719 61.300 -0.054 0.000 1.365 149 I CB 0.854 38.723 38.000 -0.218 0.000 1.407 149 I HN 0.749 nan 8.210 nan 0.000 0.509 150 G N 6.648 115.440 108.800 -0.014 0.000 2.519 150 G HA2 0.563 4.523 3.960 0.000 0.000 0.307 150 G HA3 0.563 4.523 3.960 0.000 0.000 0.307 150 G C -0.730 174.170 174.900 -0.001 0.000 1.266 150 G CA -0.721 44.370 45.100 -0.014 0.000 0.970 150 G HN 0.214 nan 8.290 nan 0.000 0.481 151 L N 0.894 122.113 121.223 -0.008 0.000 2.456 151 L HA 0.494 4.834 4.340 0.000 0.000 0.272 151 L C 0.982 177.861 176.870 0.016 0.000 1.189 151 L CA 0.536 55.377 54.840 0.003 0.000 0.846 151 L CB 0.629 42.686 42.059 -0.003 0.000 1.111 151 L HN 0.629 nan 8.230 nan 0.000 0.475 152 T N 2.272 116.842 114.554 0.026 0.000 2.681 152 T HA 0.546 4.896 4.350 0.000 0.000 0.296 152 T C -0.510 174.204 174.700 0.024 0.000 1.157 152 T CA -0.261 61.855 62.100 0.026 0.000 1.025 152 T CB 1.293 70.183 68.868 0.036 0.000 1.441 152 T HN 0.824 nan 8.240 nan 0.000 0.504 153 N N 0.000 118.712 118.700 0.020 0.000 1.763 153 N HA 0.000 4.740 4.740 0.000 0.000 0.220 153 N CA 0.000 53.060 53.050 0.016 0.000 0.885 153 N CB 0.000 38.498 38.487 0.019 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667