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 2vl9_1_A DATA FIRST_RESID 1 DATA SEQUENCE APIKVGDAIP AVEVFEGEPG NKVNLAELFK GKKGVLFGVP GAFTPGcSKT DATA SEQUENCE HLPGFVEQAE ALKAKGVQVV ASLSVNDAFV 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 0.000 177.542 177.584 -0.070 0.000 1.274 1 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 1 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 2 P HA 0.580 nan 4.420 nan 0.000 0.276 2 P C -0.603 176.635 177.300 -0.102 0.000 1.252 2 P CA -0.464 62.588 63.100 -0.081 0.000 0.802 2 P CB 0.675 32.337 31.700 -0.064 0.000 1.035 3 I N 1.460 121.950 120.570 -0.134 0.000 2.339 3 I HA 0.249 4.416 4.170 -0.004 0.000 0.290 3 I C -0.208 175.828 176.117 -0.136 0.000 0.994 3 I CA -0.579 60.631 61.300 -0.150 0.000 1.191 3 I CB 0.727 38.595 38.000 -0.220 0.000 1.343 3 I HN 0.424 nan 8.210 nan 0.000 0.458 4 K N 5.878 126.216 120.400 -0.105 0.000 1.995 4 K HA 0.573 4.891 4.320 -0.004 0.000 0.244 4 K C -0.855 175.701 176.600 -0.075 0.000 1.045 4 K CA -0.668 55.565 56.287 -0.089 0.000 0.905 4 K CB 0.089 32.551 32.500 -0.064 0.000 1.543 4 K HN 0.193 nan 8.250 nan 0.000 0.609 5 V N 0.503 120.384 119.914 -0.054 0.000 2.881 5 V HA 0.384 4.501 4.120 -0.004 0.000 0.303 5 V C 1.324 177.398 176.094 -0.032 0.000 1.070 5 V CA 0.913 63.189 62.300 -0.040 0.000 1.074 5 V CB 0.383 32.190 31.823 -0.027 0.000 1.012 5 V HN 0.964 nan 8.190 nan 0.000 0.482 6 G N 2.048 110.833 108.800 -0.025 0.000 2.175 6 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.244 6 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.244 6 G C -0.085 174.800 174.900 -0.025 0.000 0.982 6 G CA 0.116 45.204 45.100 -0.021 0.000 0.641 6 G HN 0.671 nan 8.290 nan 0.000 0.527 7 D N 0.445 120.824 120.400 -0.036 0.000 2.332 7 D HA 0.676 5.313 4.640 -0.004 0.000 0.252 7 D C 0.395 176.674 176.300 -0.034 0.000 1.050 7 D CA 0.572 54.546 54.000 -0.043 0.000 0.970 7 D CB 1.577 42.338 40.800 -0.066 0.000 1.141 7 D HN 0.694 nan 8.370 nan 0.000 0.485 8 A N 1.233 124.034 122.820 -0.032 0.000 2.304 8 A HA 0.424 4.741 4.320 -0.004 0.000 0.314 8 A C -0.163 177.413 177.584 -0.014 0.000 1.187 8 A CA -0.616 51.413 52.037 -0.014 0.000 0.810 8 A CB 0.290 19.288 19.000 -0.004 0.000 1.183 8 A HN 0.372 nan 8.150 nan 0.000 0.487 9 I N 3.284 123.860 120.570 0.009 0.000 3.075 9 I HA -0.027 4.140 4.170 -0.004 0.000 0.320 9 I C -1.680 174.468 176.117 0.052 0.000 1.211 9 I CA -0.444 60.885 61.300 0.048 0.000 1.463 9 I CB -0.380 37.664 38.000 0.075 0.000 1.308 9 I HN 0.468 nan 8.210 nan 0.000 0.553 10 P HA 0.183 nan 4.420 nan 0.000 0.270 10 P C -1.079 176.266 177.300 0.075 0.000 1.223 10 P CA -0.386 62.724 63.100 0.016 0.000 0.785 10 P CB 0.517 32.180 31.700 -0.062 0.000 0.923 11 A N 2.044 124.888 122.820 0.039 0.000 2.736 11 A HA 0.558 4.875 4.320 -0.004 0.000 0.335 11 A C -0.221 177.389 177.584 0.042 0.000 1.446 11 A CA -0.281 51.783 52.037 0.045 0.000 1.028 11 A CB -0.661 18.354 19.000 0.025 0.000 1.154 11 A HN 0.357 nan 8.150 nan 0.000 0.507 12 V N -1.053 118.898 119.914 0.061 0.000 3.188 12 V HA 0.630 4.747 4.120 -0.004 0.000 0.305 12 V C -0.684 175.423 176.094 0.021 0.000 1.232 12 V CA -1.066 61.257 62.300 0.038 0.000 1.043 12 V CB 1.701 33.548 31.823 0.041 0.000 1.068 12 V HN 0.608 nan 8.190 nan 0.000 0.439 13 E N 0.403 120.593 120.200 -0.017 0.000 2.183 13 E HA 0.701 5.048 4.350 -0.004 0.000 0.271 13 E C -0.548 175.949 176.600 -0.173 0.000 0.919 13 E CA -0.631 55.744 56.400 -0.042 0.000 0.781 13 E CB 2.503 32.207 29.700 0.007 0.000 1.140 13 E HN 0.806 nan 8.360 nan 0.000 0.402 14 V N -0.519 119.275 119.914 -0.200 0.000 3.770 14 V HA 0.630 4.748 4.120 -0.004 0.000 0.288 14 V C -0.603 175.275 176.094 -0.360 0.000 1.291 14 V CA -0.552 61.492 62.300 -0.428 0.000 0.948 14 V CB 0.471 32.141 31.823 -0.256 0.000 1.269 14 V HN 0.425 nan 8.190 nan 0.000 0.469 15 F N -0.470 119.440 119.950 -0.067 0.000 2.603 15 F HA 0.810 5.334 4.527 -0.005 0.000 0.317 15 F C -0.149 175.597 175.800 -0.091 0.000 1.066 15 F CA -1.267 56.679 58.000 -0.091 0.000 0.941 15 F CB 1.597 40.518 39.000 -0.133 0.000 1.291 15 F HN 0.761 nan 8.300 nan 0.000 0.472 16 E N 0.158 120.424 120.200 0.109 0.000 2.378 16 E HA 0.467 4.814 4.350 -0.004 0.000 0.282 16 E C 0.329 176.927 176.600 -0.003 0.000 0.910 16 E CA 0.279 56.698 56.400 0.033 0.000 0.816 16 E CB 1.157 30.866 29.700 0.014 0.000 1.359 16 E HN 0.836 nan 8.360 nan 0.000 0.397 17 G N 4.338 113.132 108.800 -0.010 0.000 2.454 17 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.225 17 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.225 17 G C -0.109 174.725 174.900 -0.109 0.000 1.138 17 G CA 0.558 45.649 45.100 -0.015 0.000 0.667 17 G HN 0.689 nan 8.290 nan 0.000 0.512 18 E N -0.676 119.384 120.200 -0.234 0.000 2.389 18 E HA 0.405 4.752 4.350 -0.004 0.000 0.281 18 E C -2.808 173.468 176.600 -0.540 0.000 1.072 18 E CA -1.252 54.813 56.400 -0.559 0.000 0.845 18 E CB 1.150 30.665 29.700 -0.308 0.000 1.239 18 E HN 0.013 nan 8.360 nan 0.000 0.434 19 P HA -0.154 nan 4.420 nan 0.000 0.217 19 P C 1.268 178.015 177.300 -0.921 0.000 1.148 19 P CA 2.172 64.485 63.100 -1.312 0.000 0.834 19 P CB -0.098 30.983 31.700 -1.032 0.000 0.783 20 G N -1.022 107.508 108.800 -0.449 0.000 2.916 20 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.205 20 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.205 20 G C 0.843 175.663 174.900 -0.133 0.000 1.163 20 G CA 0.150 45.109 45.100 -0.234 0.000 0.821 20 G HN 0.290 nan 8.290 nan 0.000 0.515 21 N N 0.873 119.499 118.700 -0.123 0.000 2.389 21 N HA 0.081 4.819 4.740 -0.004 0.000 0.260 21 N C -0.186 175.401 175.510 0.129 0.000 1.191 21 N CA -0.110 52.942 53.050 0.002 0.000 0.885 21 N CB 0.574 39.056 38.487 -0.008 0.000 1.162 21 N HN 0.333 nan 8.380 nan 0.000 0.512 22 K N 1.237 121.759 120.400 0.203 0.000 2.477 22 K HA -0.015 4.303 4.320 -0.004 0.000 0.275 22 K C 0.245 176.912 176.600 0.112 0.000 1.054 22 K CA 0.484 56.928 56.287 0.261 0.000 1.135 22 K CB 0.282 32.907 32.500 0.210 0.000 0.854 22 K HN -0.014 nan 8.250 nan 0.000 0.484 23 V N 0.363 120.320 119.914 0.071 0.000 2.482 23 V HA 0.232 4.349 4.120 -0.004 0.000 0.295 23 V C -0.463 175.636 176.094 0.009 0.000 1.026 23 V CA -1.282 61.031 62.300 0.023 0.000 0.856 23 V CB 1.549 33.373 31.823 0.002 0.000 1.001 23 V HN 0.619 nan 8.190 nan 0.000 0.424 24 N N 4.077 122.787 118.700 0.016 0.000 2.431 24 N HA 0.254 4.992 4.740 -0.004 0.000 0.265 24 N C 0.819 176.359 175.510 0.051 0.000 1.184 24 N CA -0.003 53.065 53.050 0.030 0.000 0.943 24 N CB 1.062 39.568 38.487 0.031 0.000 1.080 24 N HN 0.863 nan 8.380 nan 0.000 0.477 25 L N 3.302 124.578 121.223 0.087 0.000 1.989 25 L HA -0.250 4.088 4.340 -0.004 0.000 0.211 25 L C 2.213 179.208 176.870 0.208 0.000 1.071 25 L CA 1.686 56.638 54.840 0.187 0.000 0.749 25 L CB -0.664 41.505 42.059 0.183 0.000 0.890 25 L HN 0.706 nan 8.230 nan 0.000 0.431 26 A N 0.626 123.530 122.820 0.140 0.000 1.870 26 A HA -0.272 4.045 4.320 -0.004 0.000 0.219 26 A C 1.750 179.393 177.584 0.099 0.000 1.224 26 A CA 2.215 54.321 52.037 0.115 0.000 0.650 26 A CB -0.795 18.249 19.000 0.074 0.000 0.836 26 A HN 0.605 nan 8.150 nan 0.000 0.454 27 E N -0.743 119.494 120.200 0.063 0.000 2.321 27 E HA 0.234 4.581 4.350 -0.004 0.000 0.189 27 E C 0.842 177.445 176.600 0.006 0.000 1.125 27 E CA 0.033 56.453 56.400 0.034 0.000 1.005 27 E CB 0.054 29.766 29.700 0.020 0.000 1.140 27 E HN 0.489 nan 8.360 nan 0.000 0.457 28 L N -1.607 119.626 121.223 0.016 0.000 2.653 28 L HA 0.279 4.616 4.340 -0.004 0.000 0.230 28 L C 0.711 177.419 176.870 -0.270 0.000 1.055 28 L CA 0.950 55.716 54.840 -0.122 0.000 0.880 28 L CB 0.497 42.482 42.059 -0.124 0.000 1.195 28 L HN 0.019 nan 8.230 nan 0.000 0.492 29 F N 0.031 119.986 119.950 0.009 0.000 2.688 29 F HA 0.356 4.881 4.527 -0.004 0.000 0.310 29 F C 0.905 176.717 175.800 0.021 0.000 1.098 29 F CA -0.426 57.584 58.000 0.016 0.000 1.228 29 F CB 0.246 39.258 39.000 0.021 0.000 1.042 29 F HN -0.157 nan 8.300 nan 0.000 0.557 30 K N 0.346 120.831 120.400 0.143 0.000 2.144 30 K HA 0.426 4.743 4.320 -0.004 0.000 0.270 30 K C 0.990 177.626 176.600 0.060 0.000 1.005 30 K CA 0.431 56.776 56.287 0.097 0.000 0.932 30 K CB 0.929 33.472 32.500 0.071 0.000 1.021 30 K HN 0.256 nan 8.250 nan 0.000 0.462 31 G N 3.104 111.937 108.800 0.055 0.000 2.356 31 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.296 31 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.296 31 G C -0.605 174.318 174.900 0.038 0.000 1.022 31 G CA 0.862 45.985 45.100 0.039 0.000 0.961 31 G HN 0.599 nan 8.290 nan 0.000 0.510 32 K N -0.956 119.479 120.400 0.058 0.000 2.578 32 K HA 0.219 4.536 4.320 -0.004 0.000 0.263 32 K C 0.094 176.751 176.600 0.096 0.000 0.973 32 K CA -0.907 55.415 56.287 0.059 0.000 0.909 32 K CB 1.573 34.092 32.500 0.032 0.000 1.326 32 K HN 0.238 nan 8.250 nan 0.000 0.440 33 K N 1.041 121.491 120.400 0.082 0.000 2.397 33 K HA 0.368 4.686 4.320 -0.004 0.000 0.265 33 K C -0.134 176.550 176.600 0.140 0.000 0.982 33 K CA 0.886 57.233 56.287 0.101 0.000 0.931 33 K CB 0.463 33.007 32.500 0.074 0.000 0.943 33 K HN 0.788 nan 8.250 nan 0.000 0.501 34 G N 0.868 109.779 108.800 0.185 0.000 2.226 34 G HA2 0.138 4.096 3.960 -0.004 0.000 0.257 34 G HA3 0.138 4.096 3.960 -0.004 0.000 0.257 34 G C -1.297 173.810 174.900 0.345 0.000 1.732 34 G CA -0.827 44.429 45.100 0.261 0.000 0.914 34 G HN 0.468 nan 8.290 nan 0.000 0.742 35 V N 1.520 121.634 119.914 0.332 0.000 3.083 35 V HA 0.738 4.856 4.120 -0.004 0.000 0.306 35 V C 0.269 176.530 176.094 0.279 0.000 1.077 35 V CA -0.588 61.892 62.300 0.300 0.000 1.073 35 V CB 1.611 33.681 31.823 0.412 0.000 1.081 35 V HN 1.121 nan 8.190 nan 0.000 0.474 36 L N 4.436 125.715 121.223 0.093 0.000 2.573 36 L HA 0.506 4.843 4.340 -0.004 0.000 0.260 36 L C -0.840 176.075 176.870 0.075 0.000 0.997 36 L CA -0.412 54.397 54.840 -0.053 0.000 0.890 36 L CB 1.147 42.917 42.059 -0.480 0.000 1.179 36 L HN 0.534 nan 8.230 nan 0.000 0.439 37 F N 2.340 122.115 119.950 -0.291 0.000 2.350 37 F HA 0.880 5.404 4.527 -0.004 0.000 0.365 37 F C 0.682 176.072 175.800 -0.684 0.000 1.122 37 F CA -1.117 56.642 58.000 -0.402 0.000 1.139 37 F CB 0.205 38.860 39.000 -0.576 0.000 1.220 37 F HN 0.524 nan 8.300 nan 0.000 0.499 38 G N 2.682 110.567 108.800 -1.524 0.000 2.507 38 G HA2 0.570 4.527 3.960 -0.004 0.000 0.271 38 G HA3 0.570 4.527 3.960 -0.004 0.000 0.271 38 G C -0.848 173.432 174.900 -1.033 0.000 1.189 38 G CA -0.224 43.956 45.100 -1.535 0.000 0.859 38 G HN 1.290 nan 8.290 nan 0.000 0.542 39 V N -1.310 118.204 119.914 -0.666 0.000 3.178 39 V HA 0.566 4.684 4.120 -0.004 0.000 0.302 39 V C -2.456 173.410 176.094 -0.380 0.000 1.262 39 V CA -1.769 60.239 62.300 -0.488 0.000 1.030 39 V CB 1.697 33.197 31.823 -0.540 0.000 1.074 39 V HN 0.459 nan 8.190 nan 0.000 0.438 40 P HA 0.213 nan 4.420 nan 0.000 0.213 40 P C 0.624 177.648 177.300 -0.460 0.000 1.170 40 P CA 2.020 64.913 63.100 -0.345 0.000 0.889 40 P CB 0.106 31.599 31.700 -0.344 0.000 0.782 41 G N -2.455 106.055 108.800 -0.483 0.000 2.727 41 G HA2 0.651 4.608 3.960 -0.004 0.000 0.289 41 G HA3 0.651 4.608 3.960 -0.004 0.000 0.289 41 G C -1.729 172.867 174.900 -0.506 0.000 1.418 41 G CA -0.146 44.683 45.100 -0.452 0.000 0.818 41 G HN 0.222 nan 8.290 nan 0.000 0.486 42 A N -1.492 120.972 122.820 -0.594 0.000 2.269 42 A HA 0.837 5.154 4.320 -0.004 0.000 0.327 42 A C 0.079 177.318 177.584 -0.576 0.000 1.112 42 A CA -0.305 50.915 52.037 -1.362 0.000 0.865 42 A CB 0.169 17.905 19.000 -2.105 0.000 1.227 42 A HN 1.580 nan 8.150 nan 0.000 0.498 43 F N -1.462 118.054 119.950 -0.724 0.000 2.840 43 F HA -0.232 4.293 4.527 -0.005 0.000 0.310 43 F C 1.116 176.977 175.800 0.103 0.000 0.688 43 F CA 0.880 58.920 58.000 0.066 0.000 1.286 43 F CB -2.486 36.512 39.000 -0.004 0.000 1.612 43 F HN 0.711 nan 8.300 nan 0.000 0.335 44 T N -1.455 113.223 114.554 0.206 0.000 2.856 44 T HA 0.546 4.893 4.350 -0.004 0.000 0.292 44 T C -2.042 172.719 174.700 0.103 0.000 0.980 44 T CA -1.723 60.489 62.100 0.188 0.000 1.091 44 T CB 1.633 70.631 68.868 0.217 0.000 0.936 44 T HN -0.152 nan 8.240 nan 0.000 0.503 45 P HA 0.294 nan 4.420 nan 0.000 0.235 45 P C 0.542 177.842 177.300 -0.001 0.000 1.765 45 P CA -0.143 62.976 63.100 0.033 0.000 1.034 45 P CB -0.265 31.473 31.700 0.063 0.000 1.984 46 G N -0.171 108.550 108.800 -0.132 0.000 2.606 46 G HA2 0.179 4.136 3.960 -0.004 0.000 0.262 46 G HA3 0.179 4.136 3.960 -0.004 0.000 0.262 46 G C -0.591 174.303 174.900 -0.011 0.000 1.394 46 G CA -0.559 44.538 45.100 -0.005 0.000 1.044 46 G HN 0.361 nan 8.290 nan 0.000 0.553 47 c N 1.349 120.034 118.600 0.142 0.000 2.305 47 c HA 0.415 4.982 4.570 -0.004 0.000 0.378 47 c C 2.426 176.607 174.090 0.151 0.000 1.047 47 c CA 0.105 56.506 56.329 0.120 0.000 1.385 47 c CB -1.504 41.083 42.510 0.128 0.000 1.825 47 c HN 0.784 nan 8.230 nan 0.000 0.508 48 S N 3.177 118.911 115.700 0.057 0.000 2.389 48 S HA -0.263 4.204 4.470 -0.004 0.000 0.231 48 S C 2.035 176.697 174.600 0.104 0.000 1.052 48 S CA 2.112 60.358 58.200 0.077 0.000 1.053 48 S CB -0.337 62.865 63.200 0.004 0.000 0.886 48 S HN 0.907 nan 8.310 nan 0.000 0.456 49 K N -0.251 120.183 120.400 0.057 0.000 2.520 49 K HA -0.053 4.265 4.320 -0.004 0.000 0.197 49 K C 0.304 176.929 176.600 0.042 0.000 1.044 49 K CA 1.512 57.811 56.287 0.019 0.000 0.938 49 K CB -0.087 32.417 32.500 0.007 0.000 0.767 49 K HN 0.502 nan 8.250 nan 0.000 0.481 50 T N -1.517 113.115 114.554 0.130 0.000 3.209 50 T HA 0.161 4.508 4.350 -0.004 0.000 0.295 50 T C -0.172 174.679 174.700 0.252 0.000 0.977 50 T CA -0.538 61.664 62.100 0.170 0.000 0.922 50 T CB 0.143 69.102 68.868 0.151 0.000 1.152 50 T HN 0.159 nan 8.240 nan 0.000 0.527 51 H N 0.093 119.263 119.070 0.167 0.000 3.164 51 H HA 0.445 4.997 4.556 -0.005 0.000 0.252 51 H C 1.036 176.575 175.328 0.352 0.000 1.619 51 H CA -0.847 55.357 56.048 0.259 0.000 1.642 51 H CB 1.383 31.264 29.762 0.198 0.000 1.612 51 H HN 0.016 nan 8.280 nan 0.000 0.951 52 L N 1.517 123.053 121.223 0.522 0.000 1.976 52 L HA -0.016 4.321 4.340 -0.004 0.000 0.209 52 L C -1.177 175.705 176.870 0.020 0.000 1.071 52 L CA 1.722 56.753 54.840 0.317 0.000 0.746 52 L CB -1.454 40.567 42.059 -0.064 0.000 0.890 52 L HN 0.396 nan 8.230 nan 0.000 0.432 53 P HA 0.013 nan 4.420 nan 0.000 0.220 53 P C 1.585 178.831 177.300 -0.091 0.000 1.152 53 P CA 1.523 64.487 63.100 -0.227 0.000 0.812 53 P CB -0.332 31.138 31.700 -0.383 0.000 0.792 54 G N -1.270 107.507 108.800 -0.038 0.000 2.448 54 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.219 54 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.219 54 G C 0.955 175.795 174.900 -0.099 0.000 1.127 54 G CA 0.200 45.274 45.100 -0.043 0.000 0.766 54 G HN 0.200 nan 8.290 nan 0.000 0.552 55 F N 0.216 120.016 119.950 -0.250 0.000 2.727 55 F HA 0.384 4.908 4.527 -0.004 0.000 0.302 55 F C 2.039 177.669 175.800 -0.282 0.000 1.097 55 F CA -0.361 57.375 58.000 -0.441 0.000 1.330 55 F CB 0.568 38.890 39.000 -1.131 0.000 1.084 55 F HN -0.039 nan 8.300 nan 0.000 0.578 56 V N 0.047 119.972 119.914 0.019 0.000 2.331 56 V HA -0.170 3.947 4.120 -0.004 0.000 0.242 56 V C 2.005 178.081 176.094 -0.029 0.000 1.034 56 V CA 1.666 63.971 62.300 0.008 0.000 1.027 56 V CB -0.276 31.517 31.823 -0.051 0.000 0.667 56 V HN 0.199 nan 8.190 nan 0.000 0.457 57 E N 0.478 120.638 120.200 -0.067 0.000 2.339 57 E HA -0.227 4.121 4.350 -0.004 0.000 0.201 57 E C 0.619 177.159 176.600 -0.100 0.000 1.015 57 E CA 0.700 57.053 56.400 -0.078 0.000 0.841 57 E CB -0.218 29.430 29.700 -0.086 0.000 0.754 57 E HN 0.619 nan 8.360 nan 0.000 0.508 58 Q N -0.243 119.471 119.800 -0.144 0.000 3.135 58 Q HA 0.398 4.736 4.340 -0.004 0.000 0.344 58 Q C 0.279 176.250 176.000 -0.048 0.000 1.321 58 Q CA -0.056 55.637 55.803 -0.183 0.000 1.050 58 Q CB 1.159 29.611 28.738 -0.478 0.000 1.498 58 Q HN 0.170 nan 8.270 nan 0.000 0.503 59 A N 0.193 123.005 122.820 -0.013 0.000 2.498 59 A HA 0.226 4.544 4.320 -0.004 0.000 0.238 59 A C 0.871 178.465 177.584 0.017 0.000 1.225 59 A CA -0.026 52.030 52.037 0.032 0.000 0.978 59 A CB 0.684 19.705 19.000 0.035 0.000 1.142 59 A HN 0.267 nan 8.150 nan 0.000 0.552 60 E N -1.139 119.058 120.200 -0.004 0.000 2.603 60 E HA 0.371 4.718 4.350 -0.004 0.000 0.224 60 E C 1.409 178.002 176.600 -0.012 0.000 0.896 60 E CA 0.702 57.100 56.400 -0.005 0.000 1.224 60 E CB 0.378 30.073 29.700 -0.009 0.000 1.206 60 E HN 0.358 nan 8.360 nan 0.000 0.576 61 A N 0.688 123.492 122.820 -0.027 0.000 1.997 61 A HA 0.148 4.466 4.320 -0.004 0.000 0.212 61 A C 1.752 179.318 177.584 -0.030 0.000 1.178 61 A CA 0.436 52.452 52.037 -0.035 0.000 0.698 61 A CB -0.224 18.741 19.000 -0.058 0.000 0.842 61 A HN 0.159 nan 8.150 nan 0.000 0.458 62 L N -0.767 120.439 121.223 -0.027 0.000 2.492 62 L HA 0.019 4.357 4.340 -0.004 0.000 0.223 62 L C 1.693 178.581 176.870 0.029 0.000 1.132 62 L CA 0.536 55.376 54.840 -0.000 0.000 0.850 62 L CB -0.234 41.836 42.059 0.018 0.000 0.966 62 L HN 0.159 nan 8.230 nan 0.000 0.454 63 K N 0.471 120.883 120.400 0.022 0.000 2.379 63 K HA 0.183 4.500 4.320 -0.004 0.000 0.194 63 K C 1.554 178.162 176.600 0.013 0.000 1.031 63 K CA 0.633 56.934 56.287 0.024 0.000 1.037 63 K CB 0.493 33.006 32.500 0.021 0.000 0.824 63 K HN 0.157 nan 8.250 nan 0.000 0.516 64 A N 0.881 123.704 122.820 0.005 0.000 2.430 64 A HA 0.109 4.426 4.320 -0.004 0.000 0.243 64 A C 0.648 178.232 177.584 0.000 0.000 1.254 64 A CA 0.129 52.166 52.037 0.000 0.000 0.914 64 A CB 0.307 19.304 19.000 -0.006 0.000 0.998 64 A HN -0.026 nan 8.150 nan 0.000 0.515 65 K N -1.052 119.351 120.400 0.004 0.000 2.761 65 K HA 0.341 4.659 4.320 -0.004 0.000 0.196 65 K C 0.760 177.368 176.600 0.014 0.000 1.134 65 K CA 0.525 56.814 56.287 0.005 0.000 1.082 65 K CB 0.670 33.168 32.500 -0.003 0.000 0.768 65 K HN 0.613 nan 8.250 nan 0.000 0.475 66 G N 0.485 109.297 108.800 0.021 0.000 2.339 66 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.209 66 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.209 66 G C 0.111 175.037 174.900 0.044 0.000 1.015 66 G CA -0.262 44.856 45.100 0.029 0.000 0.635 66 G HN 0.073 nan 8.290 nan 0.000 0.499 67 V N 3.338 123.285 119.914 0.055 0.000 2.493 67 V HA 0.158 4.275 4.120 -0.004 0.000 0.292 67 V C 1.634 177.772 176.094 0.073 0.000 1.016 67 V CA 0.727 63.078 62.300 0.083 0.000 1.097 67 V CB 1.465 33.352 31.823 0.107 0.000 0.947 67 V HN 0.442 nan 8.190 nan 0.000 0.479 68 Q N 3.442 123.286 119.800 0.074 0.000 1.937 68 Q HA 0.062 4.400 4.340 -0.004 0.000 0.198 68 Q C 0.663 176.689 176.000 0.044 0.000 0.977 68 Q CA 1.299 57.131 55.803 0.048 0.000 0.836 68 Q CB 0.180 28.940 28.738 0.037 0.000 0.899 68 Q HN 0.582 nan 8.270 nan 0.000 0.437 69 V N 1.717 121.660 119.914 0.048 0.000 2.384 69 V HA 0.387 4.505 4.120 -0.004 0.000 0.287 69 V C -0.610 175.553 176.094 0.115 0.000 1.020 69 V CA -0.512 61.780 62.300 -0.013 0.000 0.850 69 V CB 1.455 33.144 31.823 -0.224 0.000 0.987 69 V HN -0.005 nan 8.190 nan 0.000 0.436 70 V N 5.857 125.848 119.914 0.130 0.000 2.837 70 V HA 0.998 5.115 4.120 -0.004 0.000 0.310 70 V C 0.441 176.642 176.094 0.178 0.000 1.059 70 V CA 0.121 62.568 62.300 0.245 0.000 1.004 70 V CB 1.377 33.365 31.823 0.275 0.000 1.045 70 V HN 1.313 nan 8.190 nan 0.000 0.465 71 A N 1.765 124.713 122.820 0.213 0.000 2.604 71 A HA 0.733 5.051 4.320 -0.004 0.000 0.295 71 A C -0.775 176.583 177.584 -0.376 0.000 1.067 71 A CA -0.441 51.619 52.037 0.040 0.000 0.683 71 A CB 1.950 21.098 19.000 0.247 0.000 1.281 71 A HN 0.613 nan 8.150 nan 0.000 0.407 72 S N 0.847 116.205 115.700 -0.570 0.000 2.622 72 S HA 0.496 4.963 4.470 -0.004 0.000 0.283 72 S C -0.967 173.264 174.600 -0.615 0.000 1.197 72 S CA -0.362 57.188 58.200 -1.084 0.000 1.146 72 S CB -0.051 62.530 63.200 -1.031 0.000 1.007 72 S HN 0.828 nan 8.310 nan 0.000 0.478 73 L N 5.289 126.145 121.223 -0.611 0.000 2.305 73 L HA 0.710 5.048 4.340 -0.004 0.000 0.281 73 L C 0.236 176.851 176.870 -0.426 0.000 1.085 73 L CA 0.607 55.181 54.840 -0.444 0.000 0.813 73 L CB 0.961 42.742 42.059 -0.464 0.000 1.157 73 L HN 0.679 nan 8.230 nan 0.000 0.436 74 S N 3.153 118.664 115.700 -0.315 0.000 2.903 74 S HA 0.740 5.207 4.470 -0.004 0.000 0.314 74 S C -0.999 173.477 174.600 -0.208 0.000 1.177 74 S CA -0.698 57.328 58.200 -0.290 0.000 0.859 74 S CB 1.518 64.529 63.200 -0.316 0.000 1.265 74 S HN 0.291 nan 8.310 nan 0.000 0.584 75 V N 2.451 122.244 119.914 -0.201 0.000 2.313 75 V HA 0.541 4.658 4.120 -0.004 0.000 0.262 75 V C -1.262 174.757 176.094 -0.126 0.000 1.011 75 V CA -0.453 61.761 62.300 -0.143 0.000 0.858 75 V CB -0.448 31.303 31.823 -0.120 0.000 1.104 75 V HN 0.793 nan 8.190 nan 0.000 0.456 76 N N 1.211 119.858 118.700 -0.089 0.000 2.357 76 N HA 0.512 5.249 4.740 -0.004 0.000 0.284 76 N C -1.002 174.524 175.510 0.026 0.000 1.236 76 N CA -0.963 52.067 53.050 -0.033 0.000 0.774 76 N CB 1.421 39.892 38.487 -0.025 0.000 1.534 76 N HN 0.550 nan 8.380 nan 0.000 0.478 77 D N -0.267 120.181 120.400 0.080 0.000 2.406 77 D HA 0.087 4.724 4.640 -0.004 0.000 0.234 77 D C 0.900 177.278 176.300 0.131 0.000 1.196 77 D CA -0.306 53.783 54.000 0.150 0.000 0.881 77 D CB 0.413 41.341 40.800 0.212 0.000 1.205 77 D HN 0.561 nan 8.370 nan 0.000 0.453 78 A N 0.840 123.717 122.820 0.096 0.000 2.032 78 A HA -0.156 4.162 4.320 -0.004 0.000 0.221 78 A C 1.820 179.304 177.584 -0.167 0.000 1.165 78 A CA 1.085 53.085 52.037 -0.060 0.000 0.645 78 A CB -0.909 17.923 19.000 -0.281 0.000 0.807 78 A HN 0.587 nan 8.150 nan 0.000 0.453 79 F N -0.909 119.098 119.950 0.094 0.000 2.234 79 F HA -0.013 4.511 4.527 -0.005 0.000 0.296 79 F C 2.170 178.045 175.800 0.126 0.000 1.089 79 F CA 0.981 59.030 58.000 0.083 0.000 1.343 79 F CB -0.431 38.596 39.000 0.045 0.000 1.040 79 F HN -0.004 nan 8.300 nan 0.000 0.498 80 V N -0.159 119.931 119.914 0.292 0.000 3.141 80 V HA -0.153 3.965 4.120 -0.004 0.000 0.265 80 V C 2.084 178.401 176.094 0.372 0.000 1.126 80 V CA 1.989 64.463 62.300 0.290 0.000 1.141 80 V CB -1.261 30.656 31.823 0.157 0.000 0.743 80 V HN 0.558 nan 8.190 nan 0.000 0.492 81 T N -3.693 111.004 114.554 0.239 0.000 3.023 81 T HA 0.187 4.534 4.350 -0.004 0.000 0.253 81 T C 1.645 176.463 174.700 0.197 0.000 1.038 81 T CA 0.810 63.029 62.100 0.199 0.000 0.962 81 T CB 0.699 69.619 68.868 0.086 0.000 1.018 81 T HN 0.357 nan 8.240 nan 0.000 0.521 82 G N 0.881 109.796 108.800 0.191 0.000 2.486 82 G HA2 0.053 4.011 3.960 -0.004 0.000 0.210 82 G HA3 0.053 4.011 3.960 -0.004 0.000 0.210 82 G C 1.548 176.566 174.900 0.197 0.000 1.168 82 G CA 0.010 45.201 45.100 0.152 0.000 0.820 82 G HN 0.392 nan 8.290 nan 0.000 0.544 83 E N -0.243 120.125 120.200 0.280 0.000 2.150 83 E HA -0.112 4.235 4.350 -0.004 0.000 0.193 83 E C 1.931 178.721 176.600 0.317 0.000 0.985 83 E CA 0.514 57.094 56.400 0.299 0.000 0.814 83 E CB -0.146 29.768 29.700 0.357 0.000 0.752 83 E HN 0.588 nan 8.360 nan 0.000 0.466 84 W N 0.917 122.292 121.300 0.126 0.000 2.678 84 W HA 0.047 4.707 4.660 -0.001 0.000 0.256 84 W C 1.953 178.413 176.519 -0.098 0.000 1.280 84 W CA 1.352 58.571 57.345 -0.209 0.000 1.345 84 W CB -0.123 29.037 29.460 -0.501 0.000 1.118 84 W HN -0.001 nan 8.180 nan 0.000 0.629 85 G N 0.171 108.969 108.800 -0.002 0.000 2.447 85 G HA2 -0.140 3.817 3.960 -0.004 0.000 0.211 85 G HA3 -0.140 3.817 3.960 -0.004 0.000 0.211 85 G C 1.433 176.284 174.900 -0.082 0.000 1.184 85 G CA 0.235 45.278 45.100 -0.094 0.000 0.813 85 G HN 0.230 nan 8.290 nan 0.000 0.540 86 R N 0.842 121.334 120.500 -0.014 0.000 2.328 86 R HA 0.252 4.589 4.340 -0.004 0.000 0.207 86 R C 2.316 178.601 176.300 -0.026 0.000 1.056 86 R CA 0.771 56.868 56.100 -0.006 0.000 1.016 86 R CB -0.094 30.225 30.300 0.032 0.000 0.872 86 R HN 0.343 nan 8.270 nan 0.000 0.471 87 A N 0.176 122.952 122.820 -0.073 0.000 1.973 87 A HA 0.018 4.335 4.320 -0.004 0.000 0.210 87 A C 1.328 178.758 177.584 -0.256 0.000 1.200 87 A CA 0.369 52.331 52.037 -0.125 0.000 0.707 87 A CB -0.025 18.927 19.000 -0.080 0.000 0.862 87 A HN 0.182 nan 8.150 nan 0.000 0.461 88 H N 0.515 119.362 119.070 -0.373 0.000 2.533 88 H HA 0.146 4.699 4.556 -0.005 0.000 0.271 88 H C -0.285 174.894 175.328 -0.249 0.000 1.000 88 H CA 0.393 56.191 56.048 -0.416 0.000 1.149 88 H CB -0.181 29.115 29.762 -0.776 0.000 1.375 88 H HN 0.483 nan 8.280 nan 0.000 0.582 89 K N -0.044 120.315 120.400 -0.068 0.000 3.311 89 K HA -0.184 4.134 4.320 -0.004 0.000 0.270 89 K C 0.376 176.950 176.600 -0.044 0.000 0.927 89 K CA 0.436 56.698 56.287 -0.043 0.000 0.706 89 K CB -1.333 31.150 32.500 -0.028 0.000 1.418 89 K HN 0.288 nan 8.250 nan 0.000 0.459 90 A N 1.251 124.037 122.820 -0.058 0.000 2.579 90 A HA 0.101 4.419 4.320 -0.004 0.000 0.273 90 A C -0.099 177.475 177.584 -0.017 0.000 1.363 90 A CA -0.252 51.758 52.037 -0.046 0.000 0.953 90 A CB -0.022 18.935 19.000 -0.071 0.000 1.034 90 A HN 0.399 nan 8.150 nan 0.000 0.536 91 E N -0.395 119.796 120.200 -0.014 0.000 2.265 91 E HA 0.411 4.759 4.350 -0.004 0.000 0.272 91 E C 1.412 178.012 176.600 -0.001 0.000 1.067 91 E CA 1.070 57.466 56.400 -0.006 0.000 0.900 91 E CB 0.376 30.073 29.700 -0.005 0.000 1.017 91 E HN 0.566 nan 8.360 nan 0.000 0.431 92 G N 3.870 112.671 108.800 0.002 0.000 2.412 92 G HA2 -0.449 3.509 3.960 -0.004 0.000 0.252 92 G HA3 -0.449 3.509 3.960 -0.004 0.000 0.252 92 G C 1.317 176.228 174.900 0.020 0.000 1.038 92 G CA 0.788 45.892 45.100 0.007 0.000 0.628 92 G HN 0.453 nan 8.290 nan 0.000 0.531 93 K N 0.109 120.520 120.400 0.019 0.000 1.987 93 K HA 0.072 4.390 4.320 -0.004 0.000 0.216 93 K C 1.184 177.829 176.600 0.075 0.000 1.051 93 K CA 1.821 58.128 56.287 0.035 0.000 0.942 93 K CB -0.662 31.848 32.500 0.017 0.000 0.722 93 K HN 0.697 nan 8.250 nan 0.000 0.444 94 V N 1.194 121.150 119.914 0.070 0.000 2.851 94 V HA 0.246 4.363 4.120 -0.004 0.000 0.307 94 V C -0.423 175.696 176.094 0.041 0.000 1.129 94 V CA -0.987 61.374 62.300 0.102 0.000 0.932 94 V CB 2.564 34.503 31.823 0.193 0.000 1.024 94 V HN 0.165 nan 8.190 nan 0.000 0.426 95 R N 3.311 123.822 120.500 0.018 0.000 2.390 95 R HA 0.549 4.887 4.340 -0.004 0.000 0.291 95 R C -1.074 175.205 176.300 -0.035 0.000 1.070 95 R CA -0.607 55.481 56.100 -0.019 0.000 1.014 95 R CB 0.841 31.108 30.300 -0.054 0.000 1.007 95 R HN 0.366 nan 8.270 nan 0.000 0.466 96 L N 3.848 125.054 121.223 -0.028 0.000 2.334 96 L HA 0.551 4.889 4.340 -0.004 0.000 0.272 96 L C -0.150 176.693 176.870 -0.044 0.000 1.020 96 L CA -0.668 54.152 54.840 -0.032 0.000 0.812 96 L CB 1.547 43.626 42.059 0.033 0.000 1.264 96 L HN 0.497 nan 8.230 nan 0.000 0.439 97 L N 1.458 122.635 121.223 -0.077 0.000 2.386 97 L HA 0.646 4.983 4.340 -0.004 0.000 0.271 97 L C -0.283 176.533 176.870 -0.091 0.000 0.993 97 L CA -0.670 54.113 54.840 -0.095 0.000 0.819 97 L CB 2.102 44.068 42.059 -0.155 0.000 1.294 97 L HN 0.653 nan 8.230 nan 0.000 0.414 98 A N 1.129 123.904 122.820 -0.075 0.000 2.267 98 A HA 0.510 4.827 4.320 -0.004 0.000 0.315 98 A C -0.933 176.548 177.584 -0.172 0.000 1.297 98 A CA -0.311 51.685 52.037 -0.069 0.000 0.865 98 A CB 0.511 19.535 19.000 0.040 0.000 1.165 98 A HN 0.637 nan 8.150 nan 0.000 0.513 99 D N 4.319 124.624 120.400 -0.160 0.000 2.456 99 D HA 0.303 4.941 4.640 -0.004 0.000 0.287 99 D C -1.532 174.698 176.300 -0.116 0.000 1.186 99 D CA -1.776 52.118 54.000 -0.176 0.000 0.916 99 D CB 1.337 42.051 40.800 -0.142 0.000 1.029 99 D HN 0.240 nan 8.370 nan 0.000 0.498 100 P HA -0.154 nan 4.420 nan 0.000 0.214 100 P C 1.449 178.733 177.300 -0.027 0.000 1.162 100 P CA 1.437 64.520 63.100 -0.029 0.000 0.874 100 P CB -0.136 31.586 31.700 0.036 0.000 0.784 101 T N -3.350 111.177 114.554 -0.045 0.000 2.929 101 T HA 0.030 4.378 4.350 -0.004 0.000 0.271 101 T C 1.543 176.233 174.700 -0.016 0.000 1.085 101 T CA 1.141 63.226 62.100 -0.024 0.000 1.125 101 T CB -1.774 67.074 68.868 -0.035 0.000 0.874 101 T HN 0.319 nan 8.240 nan 0.000 0.494 102 G N 0.907 109.694 108.800 -0.023 0.000 2.305 102 G HA2 -0.133 3.825 3.960 -0.004 0.000 0.287 102 G HA3 -0.133 3.825 3.960 -0.004 0.000 0.287 102 G C 0.977 175.895 174.900 0.030 0.000 1.036 102 G CA 0.343 45.449 45.100 0.010 0.000 0.887 102 G HN 1.140 nan 8.290 nan 0.000 0.505 103 A N -0.836 121.997 122.820 0.022 0.000 1.969 103 A HA 0.227 4.545 4.320 -0.004 0.000 0.218 103 A C 1.903 179.513 177.584 0.045 0.000 1.169 103 A CA 1.955 54.004 52.037 0.019 0.000 0.635 103 A CB -0.265 18.738 19.000 0.004 0.000 0.810 103 A HN 1.094 nan 8.150 nan 0.000 0.445 104 F N 0.782 120.699 119.950 -0.054 0.000 2.039 104 F HA 0.066 4.590 4.527 -0.005 0.000 0.294 104 F C 2.460 178.239 175.800 -0.035 0.000 1.130 104 F CA 1.784 59.757 58.000 -0.045 0.000 1.189 104 F CB -0.851 38.124 39.000 -0.043 0.000 0.983 104 F HN 0.231 nan 8.300 nan 0.000 0.471 105 G N 0.625 109.564 108.800 0.232 0.000 2.547 105 G HA2 -0.361 3.596 3.960 -0.004 0.000 0.221 105 G HA3 -0.361 3.596 3.960 -0.004 0.000 0.221 105 G C 1.765 176.648 174.900 -0.029 0.000 1.140 105 G CA 1.299 46.463 45.100 0.107 0.000 0.760 105 G HN 0.348 nan 8.290 nan 0.000 0.583 106 K N 0.189 120.574 120.400 -0.025 0.000 2.001 106 K HA -0.156 4.162 4.320 -0.004 0.000 0.223 106 K C 2.064 178.598 176.600 -0.110 0.000 1.055 106 K CA 1.653 57.909 56.287 -0.052 0.000 0.965 106 K CB -0.265 32.213 32.500 -0.037 0.000 0.730 106 K HN 0.333 nan 8.250 nan 0.000 0.449 107 E N 0.097 120.194 120.200 -0.171 0.000 2.382 107 E HA -0.057 4.291 4.350 -0.004 0.000 0.190 107 E C 0.686 177.085 176.600 -0.335 0.000 1.125 107 E CA 0.662 56.927 56.400 -0.226 0.000 0.929 107 E CB 0.129 29.705 29.700 -0.206 0.000 1.053 107 E HN 0.482 nan 8.360 nan 0.000 0.475 108 T N -4.383 109.974 114.554 -0.327 0.000 3.046 108 T HA 0.003 4.350 4.350 -0.004 0.000 0.270 108 T C 0.676 175.269 174.700 -0.179 0.000 0.920 108 T CA 0.167 62.072 62.100 -0.326 0.000 0.874 108 T CB 0.294 68.872 68.868 -0.484 0.000 1.214 108 T HN 0.021 nan 8.240 nan 0.000 0.536 109 D N 0.896 121.220 120.400 -0.126 0.000 3.070 109 D HA -0.148 4.489 4.640 -0.004 0.000 0.220 109 D C -0.090 176.189 176.300 -0.034 0.000 1.176 109 D CA 0.687 54.648 54.000 -0.065 0.000 0.924 109 D CB -1.826 38.938 40.800 -0.059 0.000 1.124 109 D HN 0.662 nan 8.370 nan 0.000 0.411 110 L N 0.567 121.770 121.223 -0.032 0.000 2.437 110 L HA 0.265 4.603 4.340 -0.004 0.000 0.243 110 L C 0.503 177.435 176.870 0.104 0.000 1.346 110 L CA 0.148 55.011 54.840 0.038 0.000 1.233 110 L CB -0.412 41.665 42.059 0.030 0.000 1.436 110 L HN 0.089 nan 8.230 nan 0.000 0.416 111 L N 0.732 121.994 121.223 0.066 0.000 2.376 111 L HA 0.553 4.891 4.340 -0.004 0.000 0.258 111 L C -0.363 176.544 176.870 0.062 0.000 1.013 111 L CA -0.834 54.045 54.840 0.066 0.000 0.822 111 L CB 2.868 44.953 42.059 0.045 0.000 1.388 111 L HN 0.193 nan 8.230 nan 0.000 0.413 112 L N 0.851 122.116 121.223 0.070 0.000 2.350 112 L HA 0.276 4.613 4.340 -0.004 0.000 0.275 112 L C -0.433 176.477 176.870 0.068 0.000 1.099 112 L CA -0.950 53.938 54.840 0.080 0.000 0.808 112 L CB 0.564 42.693 42.059 0.117 0.000 1.149 112 L HN 0.552 nan 8.230 nan 0.000 0.442 113 D N -0.079 120.355 120.400 0.057 0.000 2.362 113 D HA -0.051 4.586 4.640 -0.004 0.000 0.238 113 D C 0.377 176.703 176.300 0.043 0.000 1.212 113 D CA -0.528 53.498 54.000 0.042 0.000 0.902 113 D CB 0.338 41.158 40.800 0.032 0.000 1.180 113 D HN 0.662 nan 8.370 nan 0.000 0.445 114 D N -1.521 118.898 120.400 0.032 0.000 2.379 114 D HA -0.124 4.513 4.640 -0.004 0.000 0.243 114 D C 1.130 177.443 176.300 0.021 0.000 1.088 114 D CA 0.554 54.571 54.000 0.028 0.000 0.925 114 D CB -0.262 40.550 40.800 0.020 0.000 0.888 114 D HN 0.266 nan 8.370 nan 0.000 0.529 115 S N -0.228 115.484 115.700 0.020 0.000 2.458 115 S HA 0.018 4.485 4.470 -0.004 0.000 0.223 115 S C 1.617 176.215 174.600 -0.003 0.000 1.019 115 S CA -0.030 58.175 58.200 0.008 0.000 0.937 115 S CB -0.423 62.783 63.200 0.009 0.000 0.788 115 S HN 0.317 nan 8.310 nan 0.000 0.511 116 L N 1.316 122.546 121.223 0.011 0.000 2.607 116 L HA 0.265 4.602 4.340 -0.004 0.000 0.228 116 L C 2.063 178.928 176.870 -0.008 0.000 1.123 116 L CA -0.076 54.754 54.840 -0.018 0.000 0.890 116 L CB -0.225 41.860 42.059 0.045 0.000 1.103 116 L HN 0.110 nan 8.230 nan 0.000 0.468 117 V N 0.397 120.330 119.914 0.031 0.000 2.233 117 V HA -0.388 3.730 4.120 -0.004 0.000 0.252 117 V C 2.451 178.552 176.094 0.012 0.000 1.063 117 V CA 2.501 64.828 62.300 0.045 0.000 1.032 117 V CB -0.777 31.065 31.823 0.031 0.000 0.645 117 V HN 0.717 nan 8.190 nan 0.000 0.446 118 S N 0.057 115.745 115.700 -0.020 0.000 2.571 118 S HA -0.076 4.391 4.470 -0.004 0.000 0.245 118 S C 1.520 176.077 174.600 -0.071 0.000 0.976 118 S CA 1.604 59.784 58.200 -0.033 0.000 0.954 118 S CB -0.687 62.492 63.200 -0.034 0.000 0.756 118 S HN 0.854 nan 8.310 nan 0.000 0.535 119 I N -5.709 114.782 120.570 -0.132 0.000 4.456 119 I HA 0.462 4.629 4.170 -0.004 0.000 0.329 119 I C 0.755 176.669 176.117 -0.339 0.000 1.313 119 I CA -0.098 61.034 61.300 -0.280 0.000 1.205 119 I CB 0.398 38.127 38.000 -0.451 0.000 1.179 119 I HN 0.072 nan 8.210 nan 0.000 0.419 120 F N 1.864 121.814 119.950 0.001 0.000 2.778 120 F HA 0.555 5.083 4.527 0.002 0.000 0.314 120 F C 1.844 177.643 175.800 -0.003 0.000 1.073 120 F CA 0.229 58.228 58.000 -0.002 0.000 1.218 120 F CB 0.881 39.880 39.000 -0.003 0.000 1.037 120 F HN 0.211 nan 8.300 nan 0.000 0.594 121 G N 0.890 109.786 108.800 0.161 0.000 2.201 121 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.212 121 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.212 121 G C -0.141 174.812 174.900 0.090 0.000 0.994 121 G CA 0.157 45.315 45.100 0.096 0.000 0.644 121 G HN 0.520 nan 8.290 nan 0.000 0.508 122 N N -1.546 117.229 118.700 0.126 0.000 3.465 122 N HA 0.268 5.005 4.740 -0.004 0.000 0.244 122 N C -0.685 174.896 175.510 0.119 0.000 1.454 122 N CA -0.933 52.173 53.050 0.093 0.000 0.865 122 N CB 0.144 38.668 38.487 0.063 0.000 1.439 122 N HN 0.244 nan 8.380 nan 0.000 0.480 123 R N 0.159 120.707 120.500 0.079 0.000 2.570 123 R HA 0.272 4.610 4.340 -0.004 0.000 0.277 123 R C -0.015 176.310 176.300 0.041 0.000 1.039 123 R CA -0.088 56.057 56.100 0.074 0.000 1.065 123 R CB 0.346 30.675 30.300 0.048 0.000 0.964 123 R HN 0.387 nan 8.270 nan 0.000 0.428 124 R N 1.866 122.381 120.500 0.027 0.000 2.902 124 R HA 0.365 4.703 4.340 -0.004 0.000 0.258 124 R C 0.170 176.446 176.300 -0.040 0.000 1.071 124 R CA -1.168 54.883 56.100 -0.082 0.000 1.024 124 R CB 0.805 30.933 30.300 -0.288 0.000 1.184 124 R HN 0.468 nan 8.270 nan 0.000 0.492 125 L N 1.778 122.957 121.223 -0.073 0.000 2.467 125 L HA 0.099 4.437 4.340 -0.004 0.000 0.270 125 L C 0.670 177.544 176.870 0.007 0.000 1.205 125 L CA 0.378 55.218 54.840 0.000 0.000 0.828 125 L CB 0.462 42.488 42.059 -0.056 0.000 1.101 125 L HN 0.289 nan 8.230 nan 0.000 0.479 126 K N 2.630 123.112 120.400 0.137 0.000 2.168 126 K HA 0.177 4.495 4.320 -0.004 0.000 0.258 126 K C -0.190 176.456 176.600 0.077 0.000 1.010 126 K CA -0.485 55.894 56.287 0.154 0.000 0.929 126 K CB 0.820 33.462 32.500 0.237 0.000 0.998 126 K HN 0.454 nan 8.250 nan 0.000 0.479 127 R N 2.210 122.735 120.500 0.042 0.000 2.389 127 R HA 0.233 4.570 4.340 -0.004 0.000 0.295 127 R C -0.763 175.603 176.300 0.110 0.000 1.075 127 R CA 0.092 56.153 56.100 -0.064 0.000 1.005 127 R CB 0.193 30.492 30.300 -0.002 0.000 0.987 127 R HN 0.547 nan 8.270 nan 0.000 0.452 128 F N -0.215 119.772 119.950 0.062 0.000 3.569 128 F HA 0.546 5.069 4.527 -0.005 0.000 0.328 128 F C -1.707 174.185 175.800 0.152 0.000 1.077 128 F CA -0.786 57.268 58.000 0.090 0.000 0.832 128 F CB 0.420 39.455 39.000 0.059 0.000 1.588 128 F HN 0.557 nan 8.300 nan 0.000 0.482 129 S N 0.464 116.569 115.700 0.675 0.000 2.672 129 S HA 0.903 5.371 4.470 -0.004 0.000 0.271 129 S C -1.058 173.810 174.600 0.446 0.000 1.171 129 S CA -0.414 58.127 58.200 0.569 0.000 0.817 129 S CB 2.267 65.759 63.200 0.486 0.000 1.150 129 S HN 1.734 nan 8.310 nan 0.000 0.478 130 M N -1.387 118.393 119.600 0.299 0.000 3.069 130 M HA 0.645 5.123 4.480 -0.004 0.000 0.274 130 M C -2.181 174.197 176.300 0.130 0.000 1.146 130 M CA -1.053 54.334 55.300 0.145 0.000 0.807 130 M CB 1.350 33.972 32.600 0.037 0.000 1.621 130 M HN 0.380 nan 8.290 nan 0.000 0.521 131 V N 1.950 121.910 119.914 0.078 0.000 2.320 131 V HA 0.318 4.436 4.120 -0.004 0.000 0.257 131 V C -0.350 175.775 176.094 0.052 0.000 0.996 131 V CA -0.657 61.696 62.300 0.088 0.000 0.928 131 V CB 0.693 32.565 31.823 0.083 0.000 1.169 131 V HN 0.626 nan 8.190 nan 0.000 0.475 132 V N 3.203 123.124 119.914 0.012 0.000 2.425 132 V HA 0.184 4.302 4.120 -0.004 0.000 0.276 132 V C 0.271 176.426 176.094 0.101 0.000 1.017 132 V CA 0.387 62.682 62.300 -0.008 0.000 1.062 132 V CB 0.831 32.535 31.823 -0.197 0.000 0.997 132 V HN 0.915 nan 8.190 nan 0.000 0.476 133 Q N 3.865 123.717 119.800 0.086 0.000 2.353 133 Q HA 0.396 4.734 4.340 -0.004 0.000 0.268 133 Q C 0.414 176.466 176.000 0.087 0.000 1.045 133 Q CA -0.233 55.631 55.803 0.102 0.000 0.811 133 Q CB 1.480 30.263 28.738 0.075 0.000 1.305 133 Q HN 0.777 nan 8.270 nan 0.000 0.447 134 D N 2.460 122.916 120.400 0.092 0.000 3.006 134 D HA -0.231 4.406 4.640 -0.004 0.000 0.208 134 D C 0.508 176.854 176.300 0.077 0.000 1.116 134 D CA 2.711 56.754 54.000 0.071 0.000 0.998 134 D CB -1.137 39.692 40.800 0.049 0.000 1.124 134 D HN 1.177 nan 8.370 nan 0.000 0.413 135 G N -1.488 107.372 108.800 0.100 0.000 2.159 135 G HA2 -0.055 3.902 3.960 -0.004 0.000 0.170 135 G HA3 -0.055 3.902 3.960 -0.004 0.000 0.170 135 G C -0.019 174.916 174.900 0.058 0.000 1.007 135 G CA 0.026 45.184 45.100 0.096 0.000 0.672 135 G HN 0.631 nan 8.290 nan 0.000 0.507 136 I N 1.081 121.678 120.570 0.045 0.000 2.582 136 I HA 0.432 4.600 4.170 -0.004 0.000 0.292 136 I C 0.655 176.777 176.117 0.008 0.000 1.066 136 I CA -1.373 59.938 61.300 0.019 0.000 1.053 136 I CB 1.567 39.577 38.000 0.017 0.000 1.241 136 I HN -0.093 nan 8.210 nan 0.000 0.421 137 V N 5.759 125.665 119.914 -0.013 0.000 2.434 137 V HA 0.075 4.192 4.120 -0.004 0.000 0.281 137 V C 1.466 177.555 176.094 -0.008 0.000 1.005 137 V CA -0.086 62.200 62.300 -0.023 0.000 1.089 137 V CB -0.054 31.741 31.823 -0.046 0.000 0.978 137 V HN 0.716 nan 8.190 nan 0.000 0.474 138 K N 2.981 123.385 120.400 0.007 0.000 2.166 138 K HA 0.347 4.665 4.320 -0.004 0.000 0.201 138 K C 0.683 177.290 176.600 0.013 0.000 1.052 138 K CA 1.122 57.417 56.287 0.014 0.000 0.969 138 K CB 0.634 33.151 32.500 0.028 0.000 0.761 138 K HN 0.840 nan 8.250 nan 0.000 0.459 139 A N 0.160 122.990 122.820 0.017 0.000 2.486 139 A HA 0.721 5.038 4.320 -0.004 0.000 0.289 139 A C -1.425 176.161 177.584 0.003 0.000 1.176 139 A CA -0.540 51.508 52.037 0.019 0.000 0.757 139 A CB 1.420 20.446 19.000 0.043 0.000 1.337 139 A HN 0.091 nan 8.150 nan 0.000 0.423 140 L N 0.703 121.925 121.223 -0.000 0.000 2.400 140 L HA 0.342 4.679 4.340 -0.004 0.000 0.261 140 L C -1.118 175.754 176.870 0.002 0.000 1.554 140 L CA -0.164 54.648 54.840 -0.046 0.000 0.774 140 L CB 0.464 42.463 42.059 -0.100 0.000 0.964 140 L HN 0.573 nan 8.230 nan 0.000 0.524 141 N N 1.211 119.963 118.700 0.087 0.000 2.543 141 N HA 0.168 4.906 4.740 -0.004 0.000 0.289 141 N C -0.652 174.971 175.510 0.188 0.000 1.223 141 N CA 0.313 53.438 53.050 0.124 0.000 1.080 141 N CB 0.244 38.825 38.487 0.156 0.000 1.450 141 N HN 0.213 nan 8.380 nan 0.000 0.501 142 V N 1.668 121.654 119.914 0.120 0.000 2.472 142 V HA 0.267 4.384 4.120 -0.004 0.000 0.290 142 V C 0.260 176.427 176.094 0.122 0.000 1.037 142 V CA -0.843 61.557 62.300 0.167 0.000 0.908 142 V CB 1.774 33.637 31.823 0.068 0.000 0.985 142 V HN 0.323 nan 8.190 nan 0.000 0.454 143 E N 5.580 125.863 120.200 0.139 0.000 2.146 143 E HA 0.342 4.689 4.350 -0.004 0.000 0.282 143 E C -1.813 174.837 176.600 0.084 0.000 0.989 143 E CA -1.642 54.817 56.400 0.099 0.000 0.799 143 E CB 1.229 30.989 29.700 0.101 0.000 1.088 143 E HN 0.360 nan 8.360 nan 0.000 0.397 144 P HA -0.147 nan 4.420 nan 0.000 0.210 144 P C -0.437 176.894 177.300 0.053 0.000 1.185 144 P CA 1.384 64.513 63.100 0.048 0.000 0.924 144 P CB 0.297 32.019 31.700 0.036 0.000 0.786 145 D N -3.104 117.327 120.400 0.051 0.000 2.442 145 D HA 0.483 5.120 4.640 -0.004 0.000 0.254 145 D C 1.119 177.457 176.300 0.062 0.000 1.069 145 D CA -0.342 53.690 54.000 0.053 0.000 1.017 145 D CB 0.445 41.271 40.800 0.043 0.000 1.172 145 D HN -0.015 nan 8.370 nan 0.000 0.561 146 G N -1.173 107.666 108.800 0.065 0.000 3.274 146 G HA2 0.043 4.001 3.960 -0.004 0.000 0.250 146 G HA3 0.043 4.001 3.960 -0.004 0.000 0.250 146 G C 0.099 175.035 174.900 0.061 0.000 1.024 146 G CA -0.200 44.942 45.100 0.070 0.000 0.840 146 G HN 0.373 nan 8.290 nan 0.000 0.522 147 T N 1.275 115.860 114.554 0.051 0.000 2.849 147 T HA 0.366 4.713 4.350 -0.004 0.000 0.289 147 T C 1.443 176.166 174.700 0.039 0.000 1.010 147 T CA 1.614 63.739 62.100 0.042 0.000 1.161 147 T CB 0.545 69.434 68.868 0.034 0.000 0.989 147 T HN 1.140 nan 8.240 nan 0.000 0.523 148 G N 2.866 111.688 108.800 0.036 0.000 2.148 148 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.203 148 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.203 148 G C 0.375 175.297 174.900 0.036 0.000 0.993 148 G CA -0.412 44.707 45.100 0.032 0.000 0.661 148 G HN 0.949 nan 8.290 nan 0.000 0.518 149 L N -0.124 121.125 121.223 0.044 0.000 3.954 149 L HA -0.221 4.117 4.340 -0.004 0.000 0.462 149 L C 0.698 177.597 176.870 0.048 0.000 1.195 149 L CA 1.289 56.159 54.840 0.050 0.000 0.739 149 L CB -2.546 39.540 42.059 0.045 0.000 1.599 149 L HN 0.452 nan 8.230 nan 0.000 0.838 150 T N -1.495 113.090 114.554 0.051 0.000 2.936 150 T HA 0.617 4.965 4.350 -0.004 0.000 0.282 150 T C 0.111 174.842 174.700 0.052 0.000 1.003 150 T CA -0.463 61.664 62.100 0.046 0.000 1.005 150 T CB 2.389 71.281 68.868 0.041 0.000 1.097 150 T HN 0.320 nan 8.240 nan 0.000 0.532 151 c N 0.994 119.619 118.600 0.042 0.000 2.626 151 c HA 0.623 5.190 4.570 -0.004 0.000 0.310 151 c C 0.638 174.747 174.090 0.032 0.000 1.191 151 c CA -0.487 55.868 56.329 0.042 0.000 1.517 151 c CB 1.090 43.621 42.510 0.036 0.000 2.102 151 c HN 1.069 nan 8.230 nan 0.000 0.479 152 S N 1.224 116.943 115.700 0.032 0.000 3.706 152 S HA -0.176 4.291 4.470 -0.004 0.000 0.363 152 S C 0.188 174.803 174.600 0.025 0.000 0.999 152 S CA 0.675 58.888 58.200 0.021 0.000 1.143 152 S CB -1.219 61.986 63.200 0.009 0.000 0.902 152 S HN 0.810 nan 8.310 nan 0.000 0.476 153 L N -1.645 119.599 121.223 0.035 0.000 2.715 153 L HA 0.818 5.155 4.340 -0.004 0.000 0.238 153 L C 0.605 177.497 176.870 0.037 0.000 1.212 153 L CA 0.588 55.449 54.840 0.035 0.000 1.017 153 L CB -0.817 41.268 42.059 0.043 0.000 1.269 153 L HN 0.520 nan 8.230 nan 0.000 0.452 154 A N -1.684 121.156 122.820 0.033 0.000 2.415 154 A HA 0.728 5.046 4.320 -0.004 0.000 0.294 154 A C -2.899 174.699 177.584 0.024 0.000 1.019 154 A CA -0.902 51.156 52.037 0.034 0.000 0.603 154 A CB -0.334 18.697 19.000 0.051 0.000 1.382 154 A HN 0.036 nan 8.150 nan 0.000 0.483 155 P HA 0.377 nan 4.420 nan 0.000 0.271 155 P C -0.529 176.772 177.300 0.002 0.000 1.216 155 P CA -0.133 62.973 63.100 0.010 0.000 0.776 155 P CB 0.395 32.103 31.700 0.014 0.000 0.881 156 N N 1.939 120.624 118.700 -0.025 0.000 2.503 156 N HA 0.031 4.768 4.740 -0.004 0.000 0.267 156 N C 1.325 176.792 175.510 -0.072 0.000 1.214 156 N CA -0.218 52.793 53.050 -0.064 0.000 0.959 156 N CB 0.208 38.642 38.487 -0.088 0.000 1.142 156 N HN 0.136 nan 8.380 nan 0.000 0.455 157 I N 2.414 122.906 120.570 -0.131 0.000 2.181 157 I HA -0.335 3.832 4.170 -0.004 0.000 0.247 157 I C 1.915 177.985 176.117 -0.079 0.000 1.081 157 I CA 1.296 62.528 61.300 -0.113 0.000 1.340 157 I CB -1.029 36.805 38.000 -0.278 0.000 1.036 157 I HN 0.642 nan 8.210 nan 0.000 0.417 158 I N 0.910 121.418 120.570 -0.104 0.000 2.315 158 I HA -0.304 3.863 4.170 -0.004 0.000 0.251 158 I C 2.461 178.554 176.117 -0.039 0.000 1.125 158 I CA 1.752 63.009 61.300 -0.071 0.000 1.392 158 I CB -0.414 37.538 38.000 -0.079 0.000 1.065 158 I HN 0.316 nan 8.210 nan 0.000 0.424 159 S N 0.674 116.354 115.700 -0.032 0.000 2.595 159 S HA -0.064 4.403 4.470 -0.004 0.000 0.235 159 S C 0.202 174.798 174.600 -0.006 0.000 0.974 159 S CA 0.114 58.304 58.200 -0.017 0.000 0.942 159 S CB -0.274 62.919 63.200 -0.012 0.000 0.766 159 S HN 0.569 nan 8.310 nan 0.000 0.536 160 Q N -0.365 119.434 119.800 -0.003 0.000 2.507 160 Q HA 0.739 5.077 4.340 -0.004 0.000 0.248 160 Q C -1.213 174.796 176.000 0.015 0.000 0.941 160 Q CA -0.506 55.302 55.803 0.008 0.000 1.003 160 Q CB 0.495 29.242 28.738 0.015 0.000 1.517 160 Q HN 0.276 nan 8.270 nan 0.000 0.443 161 L N 0.000 121.233 121.223 0.017 0.000 2.949 161 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 161 L CA 0.000 54.855 54.840 0.026 0.000 0.813 161 L CB 0.000 42.071 42.059 0.021 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502