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 1h4o_1_G DATA FIRST_RESID 1 DATA SEQUENCE APIKVGDAIP AVEVFEGEPG NKVNLAELFK GKKGVLFGVP GAFTPGCSKT DATA SEQUENCE HLPGFVEQAE ALKAKGVQVV ACLSVNDAFV TGEWGRAHKA EGKVRLLADP DATA SEQUENCE TGAFGKETDL LLDDSLVSIF GNRRLKRFSM VVQDGIVKAL NVEPDGTGLT DATA SEQUENCE CSLAPNIISQ L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.531 177.584 -0.089 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 1 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 2 P HA 0.337 nan 4.420 nan 0.000 0.268 2 P C 0.183 177.415 177.300 -0.113 0.000 1.204 2 P CA -0.122 62.918 63.100 -0.101 0.000 0.768 2 P CB 0.476 32.131 31.700 -0.075 0.000 0.842 3 I N 2.967 123.443 120.570 -0.157 0.000 2.813 3 I HA 0.094 4.263 4.170 -0.001 0.000 0.287 3 I C 0.474 176.524 176.117 -0.112 0.000 1.196 3 I CA 0.254 61.462 61.300 -0.154 0.000 1.421 3 I CB 0.235 38.103 38.000 -0.220 0.000 1.365 3 I HN 0.463 nan 8.210 nan 0.000 0.591 4 K N 4.970 125.319 120.400 -0.085 0.000 2.522 4 K HA 0.452 4.772 4.320 -0.001 0.000 0.275 4 K C -1.399 175.174 176.600 -0.045 0.000 1.006 4 K CA -0.985 55.267 56.287 -0.058 0.000 0.890 4 K CB 1.352 33.825 32.500 -0.046 0.000 1.475 4 K HN 0.285 nan 8.250 nan 0.000 0.441 5 V N 1.369 121.266 119.914 -0.028 0.000 2.720 5 V HA 0.146 4.265 4.120 -0.001 0.000 0.307 5 V C 1.431 177.514 176.094 -0.019 0.000 1.071 5 V CA 2.192 64.482 62.300 -0.017 0.000 1.199 5 V CB 0.136 31.957 31.823 -0.004 0.000 0.900 5 V HN 1.132 nan 8.190 nan 0.000 0.494 6 G N 3.669 112.460 108.800 -0.016 0.000 2.232 6 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.226 6 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.226 6 G C -0.023 174.863 174.900 -0.022 0.000 0.996 6 G CA 0.056 45.147 45.100 -0.015 0.000 0.626 6 G HN 0.662 nan 8.290 nan 0.000 0.509 7 D N 1.171 121.551 120.400 -0.033 0.000 2.344 7 D HA 0.617 5.257 4.640 -0.001 0.000 0.244 7 D C 0.777 177.054 176.300 -0.039 0.000 1.134 7 D CA 0.742 54.718 54.000 -0.041 0.000 0.930 7 D CB 1.242 42.005 40.800 -0.061 0.000 1.175 7 D HN 0.708 nan 8.370 nan 0.000 0.437 8 A N 1.645 124.443 122.820 -0.036 0.000 2.327 8 A HA 0.313 4.633 4.320 -0.001 0.000 0.283 8 A C 0.190 177.751 177.584 -0.038 0.000 1.127 8 A CA -0.582 51.437 52.037 -0.029 0.000 0.810 8 A CB 0.258 19.247 19.000 -0.018 0.000 1.066 8 A HN 0.432 nan 8.150 nan 0.000 0.492 9 I N 3.881 124.431 120.570 -0.033 0.000 2.683 9 I HA 0.094 4.264 4.170 -0.001 0.000 0.286 9 I C -1.556 174.568 176.117 0.012 0.000 1.175 9 I CA -1.356 59.936 61.300 -0.014 0.000 1.429 9 I CB 0.184 38.150 38.000 -0.057 0.000 1.371 9 I HN 0.495 nan 8.210 nan 0.000 0.569 10 P HA 0.111 nan 4.420 nan 0.000 0.272 10 P C -0.559 176.770 177.300 0.048 0.000 1.223 10 P CA -0.547 62.556 63.100 0.004 0.000 0.784 10 P CB 0.776 32.449 31.700 -0.047 0.000 0.923 11 A N 3.027 125.862 122.820 0.024 0.000 3.077 11 A HA 0.290 4.610 4.320 -0.001 0.000 0.255 11 A C 0.413 178.009 177.584 0.020 0.000 1.728 11 A CA -0.348 51.704 52.037 0.025 0.000 1.383 11 A CB -1.152 17.854 19.000 0.010 0.000 1.097 11 A HN 0.349 nan 8.150 nan 0.000 0.634 12 V N 0.630 120.573 119.914 0.049 0.000 2.607 12 V HA 0.194 4.313 4.120 -0.001 0.000 0.289 12 V C 0.381 176.458 176.094 -0.028 0.000 1.053 12 V CA -0.454 61.869 62.300 0.037 0.000 0.996 12 V CB 1.451 33.347 31.823 0.123 0.000 0.995 12 V HN 0.726 nan 8.190 nan 0.000 0.476 13 E N 3.137 123.288 120.200 -0.082 0.000 2.130 13 E HA 0.500 4.850 4.350 -0.001 0.000 0.284 13 E C -0.422 175.939 176.600 -0.399 0.000 1.018 13 E CA -0.162 56.108 56.400 -0.217 0.000 0.817 13 E CB 1.162 30.749 29.700 -0.189 0.000 1.078 13 E HN 0.601 nan 8.360 nan 0.000 0.396 14 V N 0.666 120.263 119.914 -0.528 0.000 3.139 14 V HA 0.749 4.869 4.120 -0.001 0.000 0.310 14 V C -0.713 174.783 176.094 -0.996 0.000 1.260 14 V CA -0.878 61.045 62.300 -0.628 0.000 1.064 14 V CB 1.162 32.846 31.823 -0.232 0.000 1.160 14 V HN 0.464 nan 8.190 nan 0.000 0.470 15 F N -0.780 119.142 119.950 -0.047 0.000 2.603 15 F HA 0.801 5.327 4.527 -0.001 0.000 0.317 15 F C -0.197 175.563 175.800 -0.066 0.000 1.066 15 F CA -0.498 57.465 58.000 -0.062 0.000 0.941 15 F CB 2.057 41.008 39.000 -0.081 0.000 1.291 15 F HN 0.735 nan 8.300 nan 0.000 0.472 16 E N 0.127 120.395 120.200 0.114 0.000 2.260 16 E HA 0.483 4.832 4.350 -0.001 0.000 0.266 16 E C 0.455 177.069 176.600 0.025 0.000 0.887 16 E CA 0.180 56.602 56.400 0.037 0.000 0.777 16 E CB 1.653 31.349 29.700 -0.007 0.000 1.205 16 E HN 0.833 nan 8.360 nan 0.000 0.414 17 G N 4.365 113.178 108.800 0.021 0.000 2.708 17 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.229 17 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.229 17 G C -0.031 174.863 174.900 -0.011 0.000 1.236 17 G CA 0.861 45.975 45.100 0.024 0.000 0.749 17 G HN 0.649 nan 8.290 nan 0.000 0.515 18 E N -0.467 119.680 120.200 -0.089 0.000 2.407 18 E HA 0.532 4.882 4.350 -0.001 0.000 0.279 18 E C -2.744 173.662 176.600 -0.322 0.000 1.012 18 E CA -1.606 54.617 56.400 -0.295 0.000 0.800 18 E CB 1.562 31.172 29.700 -0.150 0.000 1.276 18 E HN 0.039 nan 8.360 nan 0.000 0.452 19 P HA -0.073 nan 4.420 nan 0.000 0.219 19 P C 1.167 178.304 177.300 -0.272 0.000 1.146 19 P CA 1.654 64.435 63.100 -0.530 0.000 0.808 19 P CB 0.024 31.359 31.700 -0.608 0.000 0.779 20 G N -1.463 107.249 108.800 -0.146 0.000 2.848 20 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.208 20 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.208 20 G C 0.453 175.387 174.900 0.056 0.000 1.152 20 G CA 0.026 45.112 45.100 -0.023 0.000 0.789 20 G HN 0.233 nan 8.290 nan 0.000 0.531 21 N N 1.267 120.018 118.700 0.085 0.000 2.546 21 N HA 0.279 5.018 4.740 -0.001 0.000 0.238 21 N C -0.458 175.137 175.510 0.142 0.000 0.984 21 N CA -0.088 53.013 53.050 0.085 0.000 0.935 21 N CB 1.466 39.978 38.487 0.040 0.000 1.122 21 N HN 0.184 nan 8.380 nan 0.000 0.510 22 K N 0.739 121.193 120.400 0.090 0.000 2.174 22 K HA 0.538 4.857 4.320 -0.001 0.000 0.275 22 K C -0.459 176.073 176.600 -0.113 0.000 1.015 22 K CA -0.597 55.660 56.287 -0.050 0.000 0.933 22 K CB 1.615 34.091 32.500 -0.040 0.000 1.025 22 K HN 0.087 nan 8.250 nan 0.000 0.463 23 V N 2.698 122.485 119.914 -0.211 0.000 2.638 23 V HA 0.149 4.269 4.120 -0.001 0.000 0.306 23 V C -0.496 175.502 176.094 -0.160 0.000 1.052 23 V CA -1.104 61.107 62.300 -0.150 0.000 0.885 23 V CB 1.775 33.522 31.823 -0.126 0.000 0.999 23 V HN 0.754 nan 8.190 nan 0.000 0.424 24 N N 4.254 122.897 118.700 -0.096 0.000 2.419 24 N HA 0.281 5.020 4.740 -0.001 0.000 0.264 24 N C 0.878 176.381 175.510 -0.011 0.000 1.031 24 N CA -0.290 52.723 53.050 -0.063 0.000 0.951 24 N CB 1.668 40.132 38.487 -0.038 0.000 1.101 24 N HN 0.723 nan 8.380 nan 0.000 0.488 25 L N 3.083 124.316 121.223 0.016 0.000 2.079 25 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 25 L C 2.113 179.089 176.870 0.176 0.000 1.081 25 L CA 1.482 56.385 54.840 0.104 0.000 0.752 25 L CB -0.320 41.785 42.059 0.077 0.000 0.896 25 L HN 0.663 nan 8.230 nan 0.000 0.433 26 A N -0.499 122.382 122.820 0.103 0.000 1.930 26 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 26 A C 2.101 179.749 177.584 0.106 0.000 1.175 26 A CA 1.705 53.803 52.037 0.102 0.000 0.627 26 A CB -0.359 18.674 19.000 0.054 0.000 0.815 26 A HN 0.388 nan 8.150 nan 0.000 0.443 27 E N -0.311 119.927 120.200 0.063 0.000 2.106 27 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 27 E C 1.757 178.369 176.600 0.019 0.000 0.984 27 E CA 1.002 57.420 56.400 0.031 0.000 0.806 27 E CB -0.343 29.358 29.700 0.001 0.000 0.750 27 E HN 0.438 nan 8.360 nan 0.000 0.458 28 L N -0.658 120.579 121.223 0.024 0.000 2.131 28 L HA -0.047 4.293 4.340 -0.001 0.000 0.210 28 L C 1.298 178.020 176.870 -0.246 0.000 1.092 28 L CA 1.615 56.389 54.840 -0.110 0.000 0.759 28 L CB -0.194 41.786 42.059 -0.130 0.000 0.903 28 L HN 0.148 nan 8.230 nan 0.000 0.435 29 F N -0.626 119.309 119.950 -0.024 0.000 2.695 29 F HA 0.239 4.766 4.527 -0.001 0.000 0.303 29 F C 1.135 176.932 175.800 -0.006 0.000 1.091 29 F CA -0.368 57.624 58.000 -0.013 0.000 1.300 29 F CB -0.209 38.787 39.000 -0.006 0.000 1.071 29 F HN -0.094 nan 8.300 nan 0.000 0.578 30 K N 0.451 120.917 120.400 0.109 0.000 2.401 30 K HA 0.304 4.624 4.320 -0.001 0.000 0.278 30 K C 1.298 177.920 176.600 0.038 0.000 1.018 30 K CA 0.922 57.249 56.287 0.068 0.000 0.981 30 K CB 0.312 32.836 32.500 0.040 0.000 0.933 30 K HN 0.356 nan 8.250 nan 0.000 0.477 31 G N 3.161 111.985 108.800 0.040 0.000 2.166 31 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.260 31 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.260 31 G C -0.423 174.490 174.900 0.021 0.000 0.986 31 G CA 1.221 46.336 45.100 0.024 0.000 0.683 31 G HN 0.724 nan 8.290 nan 0.000 0.527 32 K N -1.394 119.027 120.400 0.035 0.000 2.495 32 K HA 0.727 5.046 4.320 -0.001 0.000 0.268 32 K C -0.843 175.799 176.600 0.071 0.000 1.008 32 K CA -1.300 55.005 56.287 0.030 0.000 0.882 32 K CB 1.699 34.192 32.500 -0.011 0.000 1.443 32 K HN 0.068 nan 8.250 nan 0.000 0.447 33 K N 0.539 120.978 120.400 0.065 0.000 2.183 33 K HA 0.454 4.773 4.320 -0.001 0.000 0.274 33 K C -0.782 175.892 176.600 0.123 0.000 1.009 33 K CA -0.402 55.944 56.287 0.099 0.000 0.888 33 K CB 1.317 33.861 32.500 0.073 0.000 1.078 33 K HN 0.810 nan 8.250 nan 0.000 0.459 34 G N 1.379 110.318 108.800 0.232 0.000 2.694 34 G HA2 0.539 4.499 3.960 -0.001 0.000 0.290 34 G HA3 0.539 4.499 3.960 -0.001 0.000 0.290 34 G C -1.664 173.458 174.900 0.370 0.000 1.386 34 G CA -0.547 44.736 45.100 0.304 0.000 0.872 34 G HN 0.418 nan 8.290 nan 0.000 0.475 35 V N 0.338 120.472 119.914 0.367 0.000 2.604 35 V HA 0.657 4.777 4.120 -0.001 0.000 0.305 35 V C -0.897 175.363 176.094 0.276 0.000 1.043 35 V CA -0.719 61.736 62.300 0.257 0.000 0.888 35 V CB 1.571 33.498 31.823 0.174 0.000 0.995 35 V HN 0.727 nan 8.190 nan 0.000 0.429 36 L N 6.566 127.861 121.223 0.120 0.000 2.356 36 L HA 0.824 5.164 4.340 -0.001 0.000 0.277 36 L C -0.957 175.887 176.870 -0.044 0.000 0.996 36 L CA -0.199 54.646 54.840 0.007 0.000 0.822 36 L CB 1.476 43.437 42.059 -0.163 0.000 1.256 36 L HN 0.600 nan 8.230 nan 0.000 0.413 37 F N 2.233 121.899 119.950 -0.474 0.000 2.577 37 F HA 0.989 5.516 4.527 -0.001 0.000 0.318 37 F C 0.010 175.232 175.800 -0.963 0.000 1.065 37 F CA -0.840 56.700 58.000 -0.767 0.000 0.929 37 F CB 1.589 40.122 39.000 -0.780 0.000 1.237 37 F HN 0.639 nan 8.300 nan 0.000 0.468 38 G N 1.146 109.167 108.800 -1.299 0.000 2.452 38 G HA2 0.635 4.595 3.960 -0.001 0.000 0.324 38 G HA3 0.635 4.595 3.960 -0.001 0.000 0.324 38 G C -1.521 173.251 174.900 -0.214 0.000 1.214 38 G CA -0.888 43.722 45.100 -0.817 0.000 0.947 38 G HN 1.302 nan 8.290 nan 0.000 0.478 39 V N 0.350 120.212 119.914 -0.086 0.000 2.735 39 V HA 0.638 4.757 4.120 -0.001 0.000 0.310 39 V C -2.163 173.910 176.094 -0.036 0.000 1.061 39 V CA -2.316 60.026 62.300 0.071 0.000 0.913 39 V CB 2.351 34.262 31.823 0.147 0.000 1.005 39 V HN 0.425 nan 8.190 nan 0.000 0.428 40 P HA 0.159 nan 4.420 nan 0.000 0.218 40 P C 0.639 177.696 177.300 -0.405 0.000 1.148 40 P CA 1.825 64.796 63.100 -0.214 0.000 0.822 40 P CB 0.091 31.724 31.700 -0.112 0.000 0.784 41 G N -2.131 106.499 108.800 -0.283 0.000 2.691 41 G HA2 0.515 4.475 3.960 -0.001 0.000 0.298 41 G HA3 0.515 4.475 3.960 -0.001 0.000 0.298 41 G C -1.330 173.232 174.900 -0.562 0.000 1.471 41 G CA -0.151 44.734 45.100 -0.358 0.000 0.912 41 G HN 0.139 nan 8.290 nan 0.000 0.553 42 A N 0.834 123.175 122.820 -0.798 0.000 2.531 42 A HA 0.570 4.890 4.320 -0.001 0.000 0.236 42 A C 0.865 177.883 177.584 -0.944 0.000 1.062 42 A CA 0.932 51.976 52.037 -1.654 0.000 0.760 42 A CB -0.509 17.922 19.000 -0.947 0.000 0.995 42 A HN 1.750 nan 8.150 nan 0.000 0.501 43 F N -0.864 118.306 119.950 -1.300 0.000 2.825 43 F HA -0.251 4.275 4.527 -0.001 0.000 0.358 43 F C 1.412 177.186 175.800 -0.043 0.000 0.639 43 F CA 1.430 59.267 58.000 -0.271 0.000 1.153 43 F CB -2.478 36.451 39.000 -0.119 0.000 1.610 43 F HN 0.915 nan 8.300 nan 0.000 0.305 44 T N -2.321 112.257 114.554 0.039 0.000 2.882 44 T HA 0.440 4.790 4.350 -0.001 0.000 0.287 44 T C -1.262 173.542 174.700 0.174 0.000 1.014 44 T CA -1.226 60.958 62.100 0.141 0.000 1.049 44 T CB 2.050 71.023 68.868 0.176 0.000 1.001 44 T HN -0.209 nan 8.240 nan 0.000 0.525 45 P HA 0.008 nan 4.420 nan 0.000 0.214 45 P C 1.852 179.240 177.300 0.147 0.000 1.163 45 P CA 1.448 64.638 63.100 0.151 0.000 0.883 45 P CB -0.445 31.323 31.700 0.112 0.000 0.788 46 G N -0.839 108.040 108.800 0.133 0.000 2.418 46 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.217 46 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.217 46 G C 1.567 176.572 174.900 0.176 0.000 1.158 46 G CA 1.027 46.201 45.100 0.123 0.000 0.771 46 G HN 0.244 nan 8.290 nan 0.000 0.545 47 C N 0.759 120.194 119.300 0.225 0.000 2.429 47 C HA 0.011 4.470 4.460 -0.001 0.000 0.277 47 C C 3.356 178.575 174.990 0.383 0.000 1.262 47 C CA 1.286 60.511 59.018 0.346 0.000 1.733 47 C CB -0.810 27.104 27.740 0.291 0.000 2.010 47 C HN 0.388 nan 8.230 nan 0.000 0.483 48 S N -0.041 115.853 115.700 0.323 0.000 2.425 48 S HA -0.026 4.444 4.470 -0.001 0.000 0.225 48 S C 1.871 176.452 174.600 -0.031 0.000 1.024 48 S CA 0.841 59.138 58.200 0.162 0.000 0.951 48 S CB -0.047 63.400 63.200 0.411 0.000 0.796 48 S HN 0.548 nan 8.310 nan 0.000 0.498 49 K N 0.553 121.005 120.400 0.086 0.000 2.334 49 K HA 0.287 4.607 4.320 -0.001 0.000 0.195 49 K C 1.326 177.950 176.600 0.040 0.000 1.045 49 K CA 0.757 57.089 56.287 0.075 0.000 1.004 49 K CB 0.020 32.579 32.500 0.099 0.000 0.837 49 K HN 0.249 nan 8.250 nan 0.000 0.510 50 T N -1.158 113.428 114.554 0.054 0.000 3.221 50 T HA 0.068 4.417 4.350 -0.001 0.000 0.250 50 T C 1.564 176.307 174.700 0.071 0.000 0.988 50 T CA 0.017 62.141 62.100 0.039 0.000 1.163 50 T CB 0.019 68.908 68.868 0.035 0.000 1.098 50 T HN 0.255 nan 8.240 nan 0.000 0.422 51 H N 0.589 119.665 119.070 0.010 0.000 2.256 51 H HA -0.028 4.527 4.556 -0.001 0.000 0.299 51 H C 2.340 177.678 175.328 0.018 0.000 1.071 51 H CA 1.409 57.470 56.048 0.022 0.000 1.280 51 H CB -0.066 29.769 29.762 0.121 0.000 1.370 51 H HN 0.057 nan 8.280 nan 0.000 0.490 52 L N 1.324 122.604 121.223 0.095 0.000 1.989 52 L HA -0.072 4.268 4.340 -0.001 0.000 0.211 52 L C -1.018 175.807 176.870 -0.075 0.000 1.071 52 L CA 1.583 56.412 54.840 -0.019 0.000 0.749 52 L CB -1.153 40.699 42.059 -0.344 0.000 0.890 52 L HN 0.219 nan 8.230 nan 0.000 0.431 53 P HA -0.102 nan 4.420 nan 0.000 0.218 53 P C 1.655 178.909 177.300 -0.078 0.000 1.148 53 P CA 1.794 64.843 63.100 -0.086 0.000 0.822 53 P CB -0.483 31.179 31.700 -0.063 0.000 0.784 54 G N -1.185 107.546 108.800 -0.115 0.000 2.418 54 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 54 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 54 G C 1.203 175.911 174.900 -0.319 0.000 1.158 54 G CA 0.388 45.351 45.100 -0.229 0.000 0.771 54 G HN 0.171 nan 8.290 nan 0.000 0.545 55 F N 0.352 120.169 119.950 -0.222 0.000 2.259 55 F HA 0.042 4.569 4.527 -0.000 0.000 0.298 55 F C 2.772 178.519 175.800 -0.088 0.000 1.088 55 F CA 0.385 58.265 58.000 -0.199 0.000 1.358 55 F CB -0.260 38.528 39.000 -0.353 0.000 1.040 55 F HN -0.037 nan 8.300 nan 0.000 0.505 56 V N -0.240 119.720 119.914 0.077 0.000 2.261 56 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 56 V C 2.354 178.447 176.094 -0.001 0.000 1.047 56 V CA 2.169 64.487 62.300 0.030 0.000 1.015 56 V CB -0.525 31.296 31.823 -0.003 0.000 0.642 56 V HN 0.189 nan 8.190 nan 0.000 0.446 57 E N 0.037 120.216 120.200 -0.034 0.000 2.110 57 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 57 E C 2.057 178.628 176.600 -0.049 0.000 0.988 57 E CA 1.032 57.407 56.400 -0.043 0.000 0.804 57 E CB -0.127 29.538 29.700 -0.058 0.000 0.745 57 E HN 0.507 nan 8.360 nan 0.000 0.458 58 Q N -0.570 119.186 119.800 -0.074 0.000 2.322 58 Q HA 0.214 4.554 4.340 -0.001 0.000 0.203 58 Q C 1.512 177.504 176.000 -0.013 0.000 0.923 58 Q CA 0.561 56.322 55.803 -0.072 0.000 0.949 58 Q CB 0.533 29.177 28.738 -0.156 0.000 1.039 58 Q HN 0.334 nan 8.270 nan 0.000 0.496 59 A N 1.191 124.018 122.820 0.012 0.000 1.892 59 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 59 A C 1.934 179.530 177.584 0.021 0.000 1.188 59 A CA 1.830 53.888 52.037 0.034 0.000 0.631 59 A CB -0.188 18.828 19.000 0.026 0.000 0.822 59 A HN 0.268 nan 8.150 nan 0.000 0.447 60 E N -0.217 119.986 120.200 0.005 0.000 2.072 60 E HA 0.044 4.393 4.350 -0.001 0.000 0.191 60 E C 2.240 178.842 176.600 0.003 0.000 0.985 60 E CA 1.225 57.627 56.400 0.003 0.000 0.801 60 E CB -0.476 29.222 29.700 -0.004 0.000 0.750 60 E HN 0.588 nan 8.360 nan 0.000 0.452 61 A N 0.524 123.342 122.820 -0.004 0.000 1.933 61 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 61 A C 2.142 179.731 177.584 0.009 0.000 1.175 61 A CA 1.159 53.193 52.037 -0.006 0.000 0.628 61 A CB -0.617 18.370 19.000 -0.023 0.000 0.814 61 A HN 0.196 nan 8.150 nan 0.000 0.444 62 L N -0.944 120.294 121.223 0.025 0.000 2.072 62 L HA -0.145 4.195 4.340 -0.001 0.000 0.205 62 L C 2.536 179.431 176.870 0.042 0.000 1.079 62 L CA 1.479 56.349 54.840 0.051 0.000 0.752 62 L CB -0.414 41.703 42.059 0.095 0.000 0.906 62 L HN 0.302 nan 8.230 nan 0.000 0.436 63 K N 0.312 120.731 120.400 0.031 0.000 2.103 63 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 63 K C 2.144 178.754 176.600 0.017 0.000 1.048 63 K CA 1.397 57.696 56.287 0.021 0.000 0.930 63 K CB -0.292 32.216 32.500 0.012 0.000 0.716 63 K HN 0.288 nan 8.250 nan 0.000 0.444 64 A N 1.371 124.199 122.820 0.014 0.000 2.125 64 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 64 A C 1.386 178.978 177.584 0.014 0.000 1.156 64 A CA 1.316 53.359 52.037 0.010 0.000 0.671 64 A CB -0.023 18.980 19.000 0.005 0.000 0.794 64 A HN 0.072 nan 8.150 nan 0.000 0.459 65 K N -1.147 119.266 120.400 0.021 0.000 2.410 65 K HA 0.242 4.562 4.320 -0.001 0.000 0.200 65 K C 0.984 177.602 176.600 0.029 0.000 1.023 65 K CA 0.588 56.890 56.287 0.025 0.000 1.149 65 K CB -0.084 32.435 32.500 0.032 0.000 0.859 65 K HN 0.720 nan 8.250 nan 0.000 0.514 66 G N 0.965 109.780 108.800 0.026 0.000 2.141 66 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.242 66 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.242 66 G C 0.128 175.048 174.900 0.032 0.000 0.982 66 G CA 0.070 45.185 45.100 0.025 0.000 0.662 66 G HN 0.134 nan 8.290 nan 0.000 0.527 67 V N 1.199 121.138 119.914 0.041 0.000 2.439 67 V HA 0.209 4.329 4.120 -0.001 0.000 0.271 67 V C 1.339 177.449 176.094 0.026 0.000 1.040 67 V CA 0.837 63.168 62.300 0.052 0.000 1.002 67 V CB 1.361 33.230 31.823 0.077 0.000 1.000 67 V HN 0.522 nan 8.190 nan 0.000 0.477 68 Q N 3.455 123.259 119.800 0.006 0.000 2.352 68 Q HA 0.289 4.628 4.340 -0.001 0.000 0.212 68 Q C 0.011 175.970 176.000 -0.068 0.000 0.888 68 Q CA 0.291 56.078 55.803 -0.026 0.000 0.934 68 Q CB 1.611 30.331 28.738 -0.031 0.000 1.093 68 Q HN 0.558 nan 8.270 nan 0.000 0.523 69 V N 0.244 120.104 119.914 -0.089 0.000 2.891 69 V HA 0.409 4.528 4.120 -0.001 0.000 0.304 69 V C -1.810 174.220 176.094 -0.106 0.000 1.171 69 V CA -0.723 61.473 62.300 -0.173 0.000 0.943 69 V CB 2.400 33.997 31.823 -0.377 0.000 1.037 69 V HN -0.196 nan 8.190 nan 0.000 0.427 70 V N 5.690 125.561 119.914 -0.073 0.000 2.525 70 V HA 0.939 5.058 4.120 -0.001 0.000 0.299 70 V C 0.067 176.122 176.094 -0.065 0.000 1.034 70 V CA 0.091 62.396 62.300 0.009 0.000 0.863 70 V CB 1.521 33.395 31.823 0.085 0.000 0.999 70 V HN 1.257 nan 8.190 nan 0.000 0.423 71 A N 3.287 126.057 122.820 -0.083 0.000 2.386 71 A HA 0.778 5.097 4.320 -0.001 0.000 0.311 71 A C -0.768 176.462 177.584 -0.591 0.000 1.068 71 A CA -0.505 51.398 52.037 -0.223 0.000 0.743 71 A CB 1.761 20.704 19.000 -0.095 0.000 1.258 71 A HN 1.010 nan 8.150 nan 0.000 0.429 72 C N 3.753 122.591 119.300 -0.770 0.000 2.298 72 C HA 0.748 5.208 4.460 -0.001 0.000 0.323 72 C C -0.553 174.078 174.990 -0.597 0.000 1.284 72 C CA -0.553 57.728 59.018 -1.227 0.000 1.577 72 C CB -1.248 25.777 27.740 -1.193 0.000 2.249 72 C HN 0.772 nan 8.230 nan 0.000 0.497 73 L N 6.056 126.948 121.223 -0.552 0.000 2.309 73 L HA 0.689 5.028 4.340 -0.001 0.000 0.282 73 L C 0.317 177.058 176.870 -0.216 0.000 1.036 73 L CA 0.291 54.939 54.840 -0.321 0.000 0.806 73 L CB 1.899 43.758 42.059 -0.332 0.000 1.220 73 L HN 0.915 nan 8.230 nan 0.000 0.429 74 S N 1.458 117.086 115.700 -0.121 0.000 2.579 74 S HA 0.520 4.990 4.470 -0.001 0.000 0.272 74 S C -0.809 173.755 174.600 -0.060 0.000 1.141 74 S CA -0.863 57.277 58.200 -0.100 0.000 0.843 74 S CB 1.867 64.983 63.200 -0.140 0.000 1.122 74 S HN 0.140 nan 8.310 nan 0.000 0.468 75 V N 2.894 122.764 119.914 -0.073 0.000 2.276 75 V HA 0.414 4.534 4.120 -0.001 0.000 0.249 75 V C -0.299 175.760 176.094 -0.059 0.000 1.160 75 V CA -0.006 62.268 62.300 -0.044 0.000 1.042 75 V CB -1.367 30.427 31.823 -0.048 0.000 1.224 75 V HN 0.863 nan 8.190 nan 0.000 0.496 76 N N 1.792 120.479 118.700 -0.020 0.000 2.591 76 N HA 0.399 5.138 4.740 -0.001 0.000 0.263 76 N C -1.241 174.285 175.510 0.028 0.000 1.308 76 N CA -0.990 52.059 53.050 -0.001 0.000 0.837 76 N CB 1.892 40.371 38.487 -0.013 0.000 1.548 76 N HN 0.663 nan 8.380 nan 0.000 0.493 77 D N -0.297 120.127 120.400 0.040 0.000 2.360 77 D HA 0.375 5.014 4.640 -0.001 0.000 0.242 77 D C 0.602 176.917 176.300 0.024 0.000 1.184 77 D CA -0.684 53.327 54.000 0.018 0.000 0.930 77 D CB 0.834 41.664 40.800 0.051 0.000 1.161 77 D HN 0.519 nan 8.370 nan 0.000 0.447 78 A N 0.523 123.291 122.820 -0.086 0.000 2.066 78 A HA -0.015 4.304 4.320 -0.001 0.000 0.218 78 A C 1.644 179.205 177.584 -0.038 0.000 1.157 78 A CA 0.459 52.448 52.037 -0.080 0.000 0.670 78 A CB -0.866 18.038 19.000 -0.160 0.000 0.804 78 A HN 0.571 nan 8.150 nan 0.000 0.453 79 F N -0.170 119.809 119.950 0.048 0.000 2.113 79 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 79 F C 2.454 178.327 175.800 0.122 0.000 1.103 79 F CA 1.417 59.456 58.000 0.065 0.000 1.248 79 F CB -0.879 38.143 39.000 0.037 0.000 0.999 79 F HN 0.030 nan 8.300 nan 0.000 0.475 80 V N 0.085 120.196 119.914 0.328 0.000 2.261 80 V HA -0.313 3.806 4.120 -0.001 0.000 0.246 80 V C 2.567 178.877 176.094 0.360 0.000 1.047 80 V CA 2.444 64.949 62.300 0.342 0.000 1.015 80 V CB -1.468 30.509 31.823 0.258 0.000 0.642 80 V HN 0.549 nan 8.190 nan 0.000 0.446 81 T N -1.252 113.443 114.554 0.235 0.000 2.788 81 T HA -0.100 4.249 4.350 -0.001 0.000 0.268 81 T C 1.969 176.813 174.700 0.240 0.000 1.044 81 T CA 1.545 63.793 62.100 0.245 0.000 1.139 81 T CB -0.870 68.093 68.868 0.158 0.000 0.867 81 T HN 0.482 nan 8.240 nan 0.000 0.454 82 G N 1.356 110.270 108.800 0.191 0.000 2.421 82 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.216 82 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.216 82 G C 1.699 176.709 174.900 0.183 0.000 1.171 82 G CA 0.549 45.740 45.100 0.151 0.000 0.775 82 G HN 0.447 nan 8.290 nan 0.000 0.543 83 E N -0.239 120.123 120.200 0.271 0.000 2.106 83 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 83 E C 2.028 178.834 176.600 0.344 0.000 0.984 83 E CA 0.653 57.242 56.400 0.315 0.000 0.806 83 E CB -0.330 29.606 29.700 0.392 0.000 0.750 83 E HN 0.622 nan 8.360 nan 0.000 0.458 84 W N 1.793 123.122 121.300 0.048 0.000 2.358 84 W HA -0.096 4.563 4.660 -0.001 0.000 0.303 84 W C 2.310 178.775 176.519 -0.090 0.000 1.208 84 W CA 2.224 59.344 57.345 -0.375 0.000 1.274 84 W CB -0.793 28.265 29.460 -0.670 0.000 1.138 84 W HN 0.076 nan 8.180 nan 0.000 0.515 85 G N 0.046 108.816 108.800 -0.050 0.000 2.418 85 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 85 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 85 G C 1.626 176.462 174.900 -0.106 0.000 1.158 85 G CA 0.961 45.961 45.100 -0.166 0.000 0.771 85 G HN 0.267 nan 8.290 nan 0.000 0.545 86 R N 0.478 120.961 120.500 -0.028 0.000 2.096 86 R HA 0.020 4.359 4.340 -0.001 0.000 0.235 86 R C 2.908 179.164 176.300 -0.073 0.000 1.127 86 R CA 1.118 57.205 56.100 -0.021 0.000 0.968 86 R CB -0.318 30.001 30.300 0.032 0.000 0.861 86 R HN 0.343 nan 8.270 nan 0.000 0.440 87 A N 0.221 122.976 122.820 -0.109 0.000 2.121 87 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 87 A C 0.952 178.181 177.584 -0.593 0.000 1.154 87 A CA 1.095 52.977 52.037 -0.259 0.000 0.679 87 A CB -0.175 18.718 19.000 -0.178 0.000 0.795 87 A HN 0.322 nan 8.150 nan 0.000 0.458 88 H N -1.021 117.935 119.070 -0.191 0.000 2.581 88 H HA 0.197 4.753 4.556 -0.001 0.000 0.275 88 H C -0.377 174.861 175.328 -0.150 0.000 1.126 88 H CA 0.099 56.022 56.048 -0.208 0.000 1.097 88 H CB 0.144 29.675 29.762 -0.386 0.000 1.626 88 H HN 0.513 nan 8.280 nan 0.000 0.565 89 K N 0.337 120.695 120.400 -0.070 0.000 3.096 89 K HA -0.186 4.133 4.320 -0.001 0.000 0.266 89 K C 0.887 177.464 176.600 -0.039 0.000 1.043 89 K CA 0.435 56.695 56.287 -0.044 0.000 0.758 89 K CB -1.309 31.172 32.500 -0.032 0.000 1.260 89 K HN 0.370 nan 8.250 nan 0.000 0.481 90 A N 0.610 123.397 122.820 -0.056 0.000 2.169 90 A HA -0.028 4.292 4.320 -0.001 0.000 0.212 90 A C 0.792 178.350 177.584 -0.043 0.000 1.153 90 A CA 0.387 52.389 52.037 -0.058 0.000 0.756 90 A CB 0.029 18.968 19.000 -0.102 0.000 0.813 90 A HN 0.462 nan 8.150 nan 0.000 0.471 91 E N -0.012 120.167 120.200 -0.036 0.000 2.558 91 E HA 0.293 4.643 4.350 -0.001 0.000 0.255 91 E C 1.227 177.812 176.600 -0.025 0.000 0.968 91 E CA 1.080 57.463 56.400 -0.028 0.000 0.939 91 E CB -0.337 29.351 29.700 -0.020 0.000 0.921 91 E HN 0.827 nan 8.360 nan 0.000 0.477 92 G N 4.245 113.029 108.800 -0.027 0.000 2.184 92 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.264 92 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.264 92 G C 0.847 175.735 174.900 -0.021 0.000 0.975 92 G CA 0.858 45.943 45.100 -0.025 0.000 0.642 92 G HN 0.579 nan 8.290 nan 0.000 0.536 93 K N -1.595 118.794 120.400 -0.018 0.000 2.412 93 K HA 0.491 4.811 4.320 -0.001 0.000 0.201 93 K C 0.234 176.839 176.600 0.010 0.000 1.275 93 K CA 0.798 57.084 56.287 -0.001 0.000 0.910 93 K CB 1.297 33.798 32.500 0.003 0.000 1.346 93 K HN 0.215 nan 8.250 nan 0.000 0.490 94 V N 2.943 122.851 119.914 -0.010 0.000 2.623 94 V HA 0.309 4.429 4.120 -0.001 0.000 0.304 94 V C -0.990 175.058 176.094 -0.077 0.000 1.054 94 V CA -1.028 61.260 62.300 -0.020 0.000 0.882 94 V CB 1.866 33.704 31.823 0.026 0.000 1.002 94 V HN 0.172 nan 8.190 nan 0.000 0.424 95 R N 4.503 124.938 120.500 -0.108 0.000 2.298 95 R HA 0.434 4.774 4.340 -0.001 0.000 0.310 95 R C -1.091 175.119 176.300 -0.150 0.000 1.068 95 R CA -0.636 55.394 56.100 -0.118 0.000 0.957 95 R CB 0.972 31.195 30.300 -0.129 0.000 1.003 95 R HN 0.368 nan 8.270 nan 0.000 0.454 96 L N 5.581 126.739 121.223 -0.108 0.000 2.260 96 L HA 0.391 4.731 4.340 -0.001 0.000 0.289 96 L C 0.067 176.901 176.870 -0.061 0.000 1.057 96 L CA -0.136 54.651 54.840 -0.088 0.000 0.811 96 L CB 0.665 42.716 42.059 -0.013 0.000 1.184 96 L HN 0.436 nan 8.230 nan 0.000 0.429 97 L N 3.282 124.448 121.223 -0.094 0.000 2.341 97 L HA 0.652 4.992 4.340 -0.001 0.000 0.278 97 L C 0.238 177.088 176.870 -0.033 0.000 1.005 97 L CA -0.586 54.211 54.840 -0.071 0.000 0.818 97 L CB 1.981 43.966 42.059 -0.124 0.000 1.259 97 L HN 0.627 nan 8.230 nan 0.000 0.418 98 A N 1.533 124.376 122.820 0.038 0.000 2.292 98 A HA 0.499 4.819 4.320 -0.001 0.000 0.319 98 A C -0.661 177.008 177.584 0.142 0.000 1.206 98 A CA -0.312 51.775 52.037 0.084 0.000 0.835 98 A CB 0.756 19.824 19.000 0.113 0.000 1.164 98 A HN 0.691 nan 8.150 nan 0.000 0.505 99 D N 3.370 123.829 120.400 0.098 0.000 2.502 99 D HA 0.303 4.943 4.640 -0.001 0.000 0.301 99 D C -1.749 174.617 176.300 0.111 0.000 1.202 99 D CA -1.648 52.425 54.000 0.121 0.000 0.878 99 D CB 1.034 41.879 40.800 0.076 0.000 1.062 99 D HN 0.200 nan 8.370 nan 0.000 0.499 100 P HA -0.115 nan 4.420 nan 0.000 0.220 100 P C 1.105 178.440 177.300 0.059 0.000 1.148 100 P CA 1.144 64.283 63.100 0.066 0.000 0.803 100 P CB -0.038 31.680 31.700 0.030 0.000 0.782 101 T N -5.424 109.179 114.554 0.083 0.000 3.107 101 T HA 0.359 4.709 4.350 -0.001 0.000 0.249 101 T C 1.406 176.142 174.700 0.061 0.000 1.096 101 T CA 0.400 62.539 62.100 0.065 0.000 1.012 101 T CB -1.031 67.879 68.868 0.071 0.000 0.977 101 T HN 0.232 nan 8.240 nan 0.000 0.527 102 G N 0.943 109.786 108.800 0.071 0.000 2.198 102 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.260 102 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.260 102 G C 1.059 176.007 174.900 0.080 0.000 1.025 102 G CA 0.126 45.270 45.100 0.073 0.000 0.769 102 G HN 1.013 nan 8.290 nan 0.000 0.507 103 A N -0.489 122.385 122.820 0.090 0.000 1.902 103 A HA 0.178 4.498 4.320 -0.001 0.000 0.217 103 A C 1.955 179.581 177.584 0.070 0.000 1.181 103 A CA 2.123 54.201 52.037 0.068 0.000 0.623 103 A CB -0.394 18.647 19.000 0.069 0.000 0.818 103 A HN 1.250 nan 8.150 nan 0.000 0.443 104 F N 1.028 120.974 119.950 -0.007 0.000 2.075 104 F HA -0.039 4.488 4.527 -0.001 0.000 0.297 104 F C 2.367 178.151 175.800 -0.027 0.000 1.113 104 F CA 1.805 59.794 58.000 -0.018 0.000 1.218 104 F CB -0.741 38.259 39.000 0.000 0.000 0.984 104 F HN 0.209 nan 8.300 nan 0.000 0.472 105 G N 0.017 108.881 108.800 0.105 0.000 2.440 105 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 105 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 105 G C 1.712 176.553 174.900 -0.100 0.000 1.154 105 G CA 0.953 46.050 45.100 -0.004 0.000 0.767 105 G HN 0.354 nan 8.290 nan 0.000 0.552 106 K N 0.155 120.519 120.400 -0.060 0.000 2.097 106 K HA -0.037 4.282 4.320 -0.001 0.000 0.206 106 K C 2.369 178.898 176.600 -0.117 0.000 1.049 106 K CA 1.165 57.412 56.287 -0.066 0.000 0.933 106 K CB -0.070 32.411 32.500 -0.032 0.000 0.717 106 K HN 0.293 nan 8.250 nan 0.000 0.442 107 E N -0.253 119.843 120.200 -0.175 0.000 2.285 107 E HA -0.081 4.269 4.350 -0.001 0.000 0.194 107 E C 1.409 177.847 176.600 -0.270 0.000 0.997 107 E CA 1.413 57.691 56.400 -0.204 0.000 0.845 107 E CB 0.321 29.885 29.700 -0.226 0.000 0.782 107 E HN 0.444 nan 8.360 nan 0.000 0.491 108 T N -2.706 111.623 114.554 -0.375 0.000 3.044 108 T HA 0.058 4.408 4.350 -0.001 0.000 0.260 108 T C 0.377 174.925 174.700 -0.254 0.000 1.019 108 T CA 0.225 62.093 62.100 -0.387 0.000 0.921 108 T CB 0.315 68.778 68.868 -0.675 0.000 1.053 108 T HN -0.083 nan 8.240 nan 0.000 0.533 109 D N 0.369 120.657 120.400 -0.186 0.000 2.746 109 D HA -0.133 4.506 4.640 -0.001 0.000 0.236 109 D C 0.198 176.437 176.300 -0.101 0.000 1.129 109 D CA 0.359 54.289 54.000 -0.115 0.000 0.691 109 D CB -1.741 39.003 40.800 -0.094 0.000 1.077 109 D HN 0.568 nan 8.370 nan 0.000 0.432 110 L N -0.283 120.875 121.223 -0.109 0.000 2.769 110 L HA 0.289 4.629 4.340 -0.001 0.000 0.240 110 L C 0.861 177.757 176.870 0.044 0.000 1.163 110 L CA -0.342 54.470 54.840 -0.047 0.000 0.962 110 L CB 0.146 42.144 42.059 -0.103 0.000 1.258 110 L HN 0.098 nan 8.230 nan 0.000 0.513 111 L N 0.529 121.765 121.223 0.022 0.000 2.375 111 L HA 0.288 4.627 4.340 -0.001 0.000 0.271 111 L C 0.258 177.154 176.870 0.042 0.000 1.107 111 L CA -0.589 54.276 54.840 0.042 0.000 0.806 111 L CB 1.137 43.211 42.059 0.025 0.000 1.146 111 L HN 0.026 nan 8.230 nan 0.000 0.447 112 L N 0.838 122.091 121.223 0.051 0.000 2.473 112 L HA 0.026 4.366 4.340 -0.001 0.000 0.265 112 L C 0.445 177.344 176.870 0.049 0.000 1.243 112 L CA -0.417 54.457 54.840 0.057 0.000 0.822 112 L CB 0.097 42.202 42.059 0.076 0.000 1.101 112 L HN 0.673 nan 8.230 nan 0.000 0.507 113 D N -0.549 119.882 120.400 0.050 0.000 2.348 113 D HA -0.056 4.583 4.640 -0.001 0.000 0.272 113 D C 0.511 176.842 176.300 0.052 0.000 1.237 113 D CA -0.209 53.816 54.000 0.042 0.000 1.042 113 D CB 0.043 40.865 40.800 0.036 0.000 1.117 113 D HN 0.648 nan 8.370 nan 0.000 0.548 114 D N -1.416 119.011 120.400 0.045 0.000 2.349 114 D HA -0.067 4.573 4.640 -0.001 0.000 0.224 114 D C 1.243 177.575 176.300 0.055 0.000 1.029 114 D CA 0.179 54.208 54.000 0.048 0.000 0.879 114 D CB -0.295 40.526 40.800 0.034 0.000 0.906 114 D HN 0.182 nan 8.370 nan 0.000 0.528 115 S N 0.140 115.874 115.700 0.056 0.000 2.383 115 S HA -0.038 4.431 4.470 -0.001 0.000 0.229 115 S C 1.699 176.332 174.600 0.054 0.000 1.030 115 S CA 0.714 58.943 58.200 0.049 0.000 1.002 115 S CB -0.102 63.128 63.200 0.050 0.000 0.829 115 S HN 0.377 nan 8.310 nan 0.000 0.467 116 L N 0.870 122.152 121.223 0.098 0.000 2.818 116 L HA 0.231 4.571 4.340 -0.001 0.000 0.243 116 L C 1.311 178.259 176.870 0.130 0.000 1.185 116 L CA -0.113 54.788 54.840 0.101 0.000 0.988 116 L CB 0.180 42.367 42.059 0.212 0.000 1.292 116 L HN 0.098 nan 8.230 nan 0.000 0.519 117 V N -0.045 119.936 119.914 0.112 0.000 2.407 117 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 117 V C 2.599 178.729 176.094 0.061 0.000 1.055 117 V CA 2.243 64.608 62.300 0.107 0.000 1.049 117 V CB -0.367 31.500 31.823 0.074 0.000 0.662 117 V HN 0.713 nan 8.190 nan 0.000 0.455 118 S N -0.349 115.362 115.700 0.019 0.000 2.419 118 S HA -0.100 4.370 4.470 -0.001 0.000 0.233 118 S C 1.828 176.401 174.600 -0.045 0.000 1.016 118 S CA 1.606 59.801 58.200 -0.009 0.000 0.974 118 S CB -0.431 62.758 63.200 -0.018 0.000 0.786 118 S HN 0.579 nan 8.310 nan 0.000 0.492 119 I N -1.079 119.428 120.570 -0.105 0.000 2.628 119 I HA 0.163 4.332 4.170 -0.001 0.000 0.255 119 I C 1.662 177.653 176.117 -0.211 0.000 1.119 119 I CA 0.634 61.795 61.300 -0.233 0.000 1.448 119 I CB -0.069 37.660 38.000 -0.453 0.000 1.133 119 I HN 0.185 nan 8.210 nan 0.000 0.438 120 F N 0.633 120.587 119.950 0.007 0.000 2.473 120 F HA 0.236 4.763 4.527 -0.001 0.000 0.294 120 F C 2.028 177.832 175.800 0.006 0.000 1.103 120 F CA 0.776 58.779 58.000 0.006 0.000 1.442 120 F CB -0.399 38.607 39.000 0.009 0.000 1.097 120 F HN 0.187 nan 8.300 nan 0.000 0.547 121 G N 0.307 109.213 108.800 0.176 0.000 2.213 121 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.236 121 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.236 121 G C 0.016 174.975 174.900 0.097 0.000 0.991 121 G CA 0.308 45.472 45.100 0.105 0.000 0.629 121 G HN 0.577 nan 8.290 nan 0.000 0.517 122 N N -1.673 117.103 118.700 0.127 0.000 3.308 122 N HA 0.474 5.214 4.740 -0.001 0.000 0.276 122 N C -0.856 174.708 175.510 0.090 0.000 1.533 122 N CA -1.060 52.040 53.050 0.084 0.000 0.878 122 N CB 0.295 38.815 38.487 0.055 0.000 1.566 122 N HN 0.217 nan 8.380 nan 0.000 0.546 123 R N 0.310 120.842 120.500 0.053 0.000 2.216 123 R HA 0.420 4.760 4.340 -0.001 0.000 0.332 123 R C -0.126 176.170 176.300 -0.007 0.000 1.056 123 R CA -0.696 55.429 56.100 0.041 0.000 0.901 123 R CB 0.620 30.942 30.300 0.037 0.000 1.039 123 R HN 0.331 nan 8.270 nan 0.000 0.456 124 R N 2.101 122.562 120.500 -0.065 0.000 2.549 124 R HA 0.342 4.681 4.340 -0.001 0.000 0.259 124 R C 0.343 176.613 176.300 -0.050 0.000 1.095 124 R CA -0.955 55.050 56.100 -0.158 0.000 1.148 124 R CB 0.474 30.484 30.300 -0.484 0.000 1.181 124 R HN 0.429 nan 8.270 nan 0.000 0.571 125 L N 1.833 123.041 121.223 -0.025 0.000 2.426 125 L HA 0.147 4.486 4.340 -0.001 0.000 0.271 125 L C 0.853 177.786 176.870 0.105 0.000 1.169 125 L CA 0.144 55.039 54.840 0.093 0.000 0.836 125 L CB 0.279 42.439 42.059 0.169 0.000 1.112 125 L HN 0.229 nan 8.230 nan 0.000 0.465 126 K N 2.467 122.967 120.400 0.167 0.000 2.414 126 K HA 0.088 4.408 4.320 -0.001 0.000 0.272 126 K C 0.106 176.862 176.600 0.260 0.000 0.993 126 K CA -0.173 56.223 56.287 0.182 0.000 0.964 126 K CB 0.371 32.977 32.500 0.177 0.000 0.925 126 K HN 0.426 nan 8.250 nan 0.000 0.487 127 R N 2.946 123.563 120.500 0.196 0.000 2.401 127 R HA 0.138 4.478 4.340 -0.001 0.000 0.299 127 R C -0.901 175.568 176.300 0.282 0.000 1.064 127 R CA 0.070 56.286 56.100 0.193 0.000 1.000 127 R CB 0.070 30.427 30.300 0.096 0.000 0.973 127 R HN 0.507 nan 8.270 nan 0.000 0.438 128 F N 0.426 120.521 119.950 0.241 0.000 2.686 128 F HA 0.586 5.113 4.527 -0.000 0.000 0.311 128 F C -1.516 174.446 175.800 0.270 0.000 1.128 128 F CA -1.016 57.104 58.000 0.199 0.000 0.946 128 F CB 1.372 40.460 39.000 0.146 0.000 1.336 128 F HN 0.417 nan 8.300 nan 0.000 0.457 129 S N 1.858 117.841 115.700 0.471 0.000 2.569 129 S HA 0.895 5.364 4.470 -0.001 0.000 0.280 129 S C -1.264 173.580 174.600 0.407 0.000 1.111 129 S CA -0.849 57.569 58.200 0.364 0.000 0.887 129 S CB 2.036 65.425 63.200 0.316 0.000 1.095 129 S HN 0.875 nan 8.310 nan 0.000 0.476 130 M N 1.683 121.465 119.600 0.303 0.000 2.484 130 M HA 0.475 4.954 4.480 -0.001 0.000 0.289 130 M C -1.533 174.847 176.300 0.134 0.000 1.206 130 M CA -0.826 54.591 55.300 0.196 0.000 0.892 130 M CB 2.563 35.250 32.600 0.146 0.000 1.712 130 M HN 0.501 nan 8.290 nan 0.000 0.462 131 V N 2.672 122.648 119.914 0.104 0.000 2.439 131 V HA 0.549 4.668 4.120 -0.001 0.000 0.282 131 V C -0.565 175.560 176.094 0.052 0.000 1.039 131 V CA -0.637 61.720 62.300 0.096 0.000 0.913 131 V CB 1.636 33.513 31.823 0.091 0.000 0.983 131 V HN 0.625 nan 8.190 nan 0.000 0.460 132 V N 4.979 124.929 119.914 0.060 0.000 2.487 132 V HA 0.470 4.590 4.120 -0.001 0.000 0.298 132 V C -0.367 175.792 176.094 0.108 0.000 1.028 132 V CA -0.582 61.730 62.300 0.020 0.000 0.860 132 V CB 1.683 33.405 31.823 -0.168 0.000 0.991 132 V HN 0.904 nan 8.190 nan 0.000 0.427 133 Q N 2.750 122.595 119.800 0.074 0.000 2.357 133 Q HA 0.299 4.639 4.340 -0.001 0.000 0.266 133 Q C -0.263 175.781 176.000 0.073 0.000 1.021 133 Q CA -0.432 55.419 55.803 0.080 0.000 0.784 133 Q CB 1.001 29.772 28.738 0.056 0.000 1.243 133 Q HN 0.859 nan 8.270 nan 0.000 0.465 134 D N 3.018 123.473 120.400 0.092 0.000 2.692 134 D HA -0.228 4.412 4.640 -0.001 0.000 0.233 134 D C 0.629 176.974 176.300 0.074 0.000 1.172 134 D CA 1.900 55.947 54.000 0.078 0.000 0.636 134 D CB -1.040 39.789 40.800 0.049 0.000 1.028 134 D HN 1.055 nan 8.370 nan 0.000 0.419 135 G N -1.120 107.740 108.800 0.101 0.000 2.199 135 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.254 135 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.254 135 G C 0.346 175.251 174.900 0.008 0.000 0.982 135 G CA 0.344 45.481 45.100 0.062 0.000 0.632 135 G HN 0.509 nan 8.290 nan 0.000 0.529 136 I N 1.708 122.285 120.570 0.012 0.000 2.359 136 I HA 0.413 4.583 4.170 -0.001 0.000 0.294 136 I C 0.948 177.057 176.117 -0.013 0.000 0.987 136 I CA -1.304 59.993 61.300 -0.005 0.000 1.225 136 I CB 1.445 39.448 38.000 0.006 0.000 1.366 136 I HN -0.111 nan 8.210 nan 0.000 0.466 137 V N 8.014 127.912 119.914 -0.028 0.000 2.446 137 V HA 0.075 4.194 4.120 -0.001 0.000 0.276 137 V C 1.429 177.521 176.094 -0.003 0.000 1.030 137 V CA 0.017 62.302 62.300 -0.025 0.000 1.033 137 V CB 0.189 31.990 31.823 -0.036 0.000 0.993 137 V HN 0.678 nan 8.190 nan 0.000 0.477 138 K N 3.301 123.709 120.400 0.013 0.000 2.335 138 K HA 0.435 4.754 4.320 -0.001 0.000 0.195 138 K C 0.448 177.065 176.600 0.028 0.000 1.058 138 K CA 0.664 56.964 56.287 0.022 0.000 0.988 138 K CB 1.108 33.627 32.500 0.031 0.000 0.880 138 K HN 0.707 nan 8.250 nan 0.000 0.513 139 A N 1.127 123.970 122.820 0.039 0.000 2.520 139 A HA 0.637 4.956 4.320 -0.001 0.000 0.298 139 A C -1.878 175.743 177.584 0.063 0.000 1.051 139 A CA -0.677 51.390 52.037 0.050 0.000 0.690 139 A CB 1.465 20.503 19.000 0.063 0.000 1.281 139 A HN 0.070 nan 8.150 nan 0.000 0.402 140 L N 2.184 123.444 121.223 0.061 0.000 2.439 140 L HA 0.622 4.961 4.340 -0.001 0.000 0.270 140 L C -1.633 175.292 176.870 0.093 0.000 0.972 140 L CA -0.360 54.524 54.840 0.073 0.000 0.836 140 L CB 1.886 43.956 42.059 0.019 0.000 1.255 140 L HN 0.653 nan 8.230 nan 0.000 0.404 141 N N 4.846 123.637 118.700 0.151 0.000 2.491 141 N HA 0.515 5.255 4.740 -0.001 0.000 0.274 141 N C -1.396 174.231 175.510 0.194 0.000 1.023 141 N CA -0.314 52.823 53.050 0.146 0.000 0.902 141 N CB 2.637 41.214 38.487 0.149 0.000 1.267 141 N HN 0.323 nan 8.380 nan 0.000 0.503 142 V N 1.565 121.564 119.914 0.140 0.000 2.448 142 V HA 0.205 4.325 4.120 -0.001 0.000 0.295 142 V C 0.350 176.509 176.094 0.109 0.000 1.025 142 V CA -0.894 61.502 62.300 0.159 0.000 0.859 142 V CB 2.075 33.961 31.823 0.104 0.000 0.988 142 V HN 0.426 nan 8.190 nan 0.000 0.431 143 E N 5.690 125.957 120.200 0.111 0.000 2.480 143 E HA 0.056 4.406 4.350 -0.001 0.000 0.258 143 E C -1.630 175.004 176.600 0.057 0.000 0.984 143 E CA -1.454 54.984 56.400 0.064 0.000 0.930 143 E CB 1.118 30.849 29.700 0.051 0.000 0.936 143 E HN 0.412 nan 8.360 nan 0.000 0.466 144 P HA -0.148 nan 4.420 nan 0.000 0.219 144 P C 0.587 177.908 177.300 0.035 0.000 1.146 144 P CA 1.175 64.296 63.100 0.035 0.000 0.808 144 P CB 0.275 31.991 31.700 0.026 0.000 0.779 145 D N -2.578 117.844 120.400 0.037 0.000 2.395 145 D HA 0.141 4.780 4.640 -0.001 0.000 0.213 145 D C 1.455 177.786 176.300 0.051 0.000 1.110 145 D CA 0.301 54.324 54.000 0.038 0.000 0.835 145 D CB -0.461 40.358 40.800 0.032 0.000 0.965 145 D HN 0.194 nan 8.370 nan 0.000 0.505 146 G N 0.585 109.421 108.800 0.060 0.000 2.363 146 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.238 146 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.238 146 G C 1.186 176.137 174.900 0.085 0.000 1.062 146 G CA 1.080 46.227 45.100 0.078 0.000 0.629 146 G HN 0.755 nan 8.290 nan 0.000 0.514 147 T N -1.489 113.108 114.554 0.072 0.000 3.016 147 T HA 0.574 4.924 4.350 -0.001 0.000 0.271 147 T C 1.462 176.190 174.700 0.047 0.000 0.968 147 T CA 1.140 63.285 62.100 0.076 0.000 0.891 147 T CB 0.729 69.659 68.868 0.103 0.000 1.149 147 T HN 1.457 nan 8.240 nan 0.000 0.524 148 G N 1.382 110.198 108.800 0.027 0.000 2.570 148 G HA2 0.576 4.535 3.960 -0.001 0.000 0.276 148 G HA3 0.576 4.535 3.960 -0.001 0.000 0.276 148 G C -0.600 174.278 174.900 -0.037 0.000 1.346 148 G CA -0.811 44.292 45.100 0.005 0.000 1.034 148 G HN 0.468 nan 8.290 nan 0.000 0.512 149 L N 1.178 122.374 121.223 -0.046 0.000 2.457 149 L HA 0.345 4.685 4.340 -0.001 0.000 0.252 149 L C 0.817 177.645 176.870 -0.070 0.000 1.132 149 L CA -0.349 54.438 54.840 -0.088 0.000 0.938 149 L CB 1.097 43.121 42.059 -0.058 0.000 1.246 149 L HN 0.881 nan 8.230 nan 0.000 0.476 150 T N -4.292 110.220 114.554 -0.069 0.000 3.025 150 T HA -0.045 4.304 4.350 -0.001 0.000 0.142 150 T C 1.617 176.296 174.700 -0.035 0.000 0.865 150 T CA 0.629 62.704 62.100 -0.042 0.000 0.837 150 T CB -0.207 68.650 68.868 -0.018 0.000 1.934 150 T HN 0.414 nan 8.240 nan 0.000 0.331 151 C N 3.177 122.472 119.300 -0.008 0.000 2.437 151 C HA 0.222 4.681 4.460 -0.001 0.000 0.283 151 C C 2.749 177.766 174.990 0.045 0.000 1.424 151 C CA 0.705 59.734 59.018 0.018 0.000 1.782 151 C CB -1.960 25.801 27.740 0.035 0.000 1.833 151 C HN 0.761 nan 8.230 nan 0.000 0.532 152 S N 0.283 115.998 115.700 0.026 0.000 2.593 152 S HA 0.326 4.795 4.470 -0.001 0.000 0.217 152 S C 0.459 175.157 174.600 0.163 0.000 0.966 152 S CA -0.192 58.069 58.200 0.101 0.000 0.914 152 S CB -0.549 62.678 63.200 0.045 0.000 0.776 152 S HN 0.705 nan 8.310 nan 0.000 0.523 153 L N 0.816 122.044 121.223 0.008 0.000 2.439 153 L HA 0.449 4.788 4.340 -0.001 0.000 0.261 153 L C 1.914 178.657 176.870 -0.212 0.000 1.153 153 L CA -0.237 54.570 54.840 -0.055 0.000 0.808 153 L CB 0.199 42.181 42.059 -0.128 0.000 1.126 153 L HN 0.226 nan 8.230 nan 0.000 0.460 154 A N 2.642 125.017 122.820 -0.740 0.000 1.892 154 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 154 A C -0.352 176.983 177.584 -0.417 0.000 1.188 154 A CA 1.773 53.144 52.037 -1.110 0.000 0.631 154 A CB -1.714 16.430 19.000 -1.427 0.000 0.822 154 A HN 0.719 nan 8.150 nan 0.000 0.447 155 P HA -0.138 nan 4.420 nan 0.000 0.216 155 P C 1.239 178.488 177.300 -0.084 0.000 1.150 155 P CA 1.473 64.483 63.100 -0.150 0.000 0.837 155 P CB -0.124 31.503 31.700 -0.121 0.000 0.786 156 N N -0.670 117.992 118.700 -0.064 0.000 2.120 156 N HA -0.121 4.618 4.740 -0.001 0.000 0.188 156 N C 1.651 177.174 175.510 0.021 0.000 1.024 156 N CA 1.036 54.079 53.050 -0.011 0.000 0.852 156 N CB -0.719 37.774 38.487 0.009 0.000 1.003 156 N HN -0.092 nan 8.380 nan 0.000 0.424 157 I N 0.898 121.494 120.570 0.044 0.000 2.226 157 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 157 I C 1.895 178.049 176.117 0.062 0.000 1.100 157 I CA 0.796 62.156 61.300 0.100 0.000 1.374 157 I CB -0.806 37.322 38.000 0.214 0.000 1.057 157 I HN 0.205 nan 8.210 nan 0.000 0.413 158 I N 1.178 121.758 120.570 0.017 0.000 2.151 158 I HA -0.298 3.872 4.170 -0.001 0.000 0.243 158 I C 2.687 178.812 176.117 0.013 0.000 1.080 158 I CA 1.935 63.240 61.300 0.008 0.000 1.339 158 I CB -1.221 36.761 38.000 -0.030 0.000 1.039 158 I HN 0.291 nan 8.210 nan 0.000 0.409 159 S N 0.041 115.745 115.700 0.006 0.000 2.474 159 S HA -0.161 4.309 4.470 -0.001 0.000 0.235 159 S C 1.592 176.204 174.600 0.021 0.000 0.997 159 S CA 0.610 58.816 58.200 0.009 0.000 0.949 159 S CB -0.386 62.815 63.200 0.002 0.000 0.766 159 S HN 0.580 nan 8.310 nan 0.000 0.517 160 Q N 0.184 120.004 119.800 0.033 0.000 2.319 160 Q HA 0.413 4.753 4.340 -0.001 0.000 0.202 160 Q C 0.270 176.296 176.000 0.044 0.000 0.896 160 Q CA -0.135 55.692 55.803 0.040 0.000 0.942 160 Q CB 0.184 28.954 28.738 0.053 0.000 1.083 160 Q HN 0.520 nan 8.270 nan 0.000 0.510 161 L N 0.000 121.249 121.223 0.043 0.000 2.949 161 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 161 L CA 0.000 54.867 54.840 0.045 0.000 0.813 161 L CB 0.000 42.088 42.059 0.048 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502