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 1m9p_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 0.000 176.091 176.094 -0.005 0.000 1.182 1 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 1 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 2 L N 3.428 124.656 121.223 0.009 0.000 2.397 2 L HA 0.566 4.906 4.340 -0.000 0.000 0.271 2 L C 1.002 177.884 176.870 0.021 0.000 1.148 2 L CA 0.717 55.576 54.840 0.031 0.000 0.825 2 L CB 1.429 43.528 42.059 0.067 0.000 1.117 2 L HN 1.018 nan 8.230 nan 0.000 0.456 3 S N 3.007 118.719 115.700 0.020 0.000 2.672 3 S HA 0.466 4.936 4.470 -0.000 0.000 0.276 3 S C -1.919 172.690 174.600 0.014 0.000 1.207 3 S CA -1.170 57.037 58.200 0.012 0.000 1.002 3 S CB 1.495 64.698 63.200 0.006 0.000 0.998 3 S HN 0.444 nan 8.310 nan 0.000 0.542 4 P HA 0.009 nan 4.420 nan 0.000 0.219 4 P C 1.334 178.639 177.300 0.009 0.000 1.146 4 P CA 1.672 64.777 63.100 0.009 0.000 0.808 4 P CB -0.132 31.572 31.700 0.006 0.000 0.779 5 A N -0.500 122.324 122.820 0.007 0.000 1.897 5 A HA -0.155 4.164 4.320 -0.000 0.000 0.215 5 A C 1.959 179.547 177.584 0.007 0.000 1.181 5 A CA 1.623 53.663 52.037 0.005 0.000 0.620 5 A CB -1.133 17.867 19.000 0.001 0.000 0.821 5 A HN 0.061 nan 8.150 nan 0.000 0.443 6 D N 0.178 120.586 120.400 0.013 0.000 2.084 6 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 6 D C 1.881 178.193 176.300 0.020 0.000 0.990 6 D CA 1.430 55.444 54.000 0.023 0.000 0.826 6 D CB -0.356 40.468 40.800 0.041 0.000 0.971 6 D HN 0.433 nan 8.370 nan 0.000 0.453 7 K N -0.037 120.380 120.400 0.027 0.000 2.059 7 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 7 K C 2.204 178.802 176.600 -0.002 0.000 1.050 7 K CA 2.128 58.429 56.287 0.024 0.000 0.927 7 K CB -0.366 32.152 32.500 0.030 0.000 0.714 7 K HN 0.297 nan 8.250 nan 0.000 0.447 8 T N -2.072 112.483 114.554 0.001 0.000 3.014 8 T HA -0.016 4.334 4.350 -0.000 0.000 0.263 8 T C 1.519 176.218 174.700 -0.001 0.000 1.078 8 T CA 1.090 63.190 62.100 -0.000 0.000 1.135 8 T CB -0.293 68.578 68.868 0.005 0.000 0.895 8 T HN 0.234 nan 8.240 nan 0.000 0.480 9 N N 0.905 119.604 118.700 -0.002 0.000 2.244 9 N HA -0.019 4.721 4.740 -0.000 0.000 0.183 9 N C 1.659 177.168 175.510 -0.001 0.000 1.016 9 N CA 0.852 53.905 53.050 0.005 0.000 0.866 9 N CB -0.126 38.364 38.487 0.006 0.000 0.980 9 N HN 0.203 nan 8.380 nan 0.000 0.430 10 V N 1.314 121.200 119.914 -0.048 0.000 2.488 10 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 10 V C 1.975 178.019 176.094 -0.083 0.000 1.046 10 V CA 1.389 63.606 62.300 -0.137 0.000 1.053 10 V CB -0.259 31.339 31.823 -0.376 0.000 0.679 10 V HN 0.204 nan 8.190 nan 0.000 0.458 11 K N 0.560 120.929 120.400 -0.053 0.000 2.097 11 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 11 K C 2.234 178.859 176.600 0.041 0.000 1.050 11 K CA 1.451 57.739 56.287 0.002 0.000 0.938 11 K CB -0.326 32.174 32.500 -0.000 0.000 0.718 11 K HN 0.459 nan 8.250 nan 0.000 0.442 12 A N 0.953 123.792 122.820 0.032 0.000 2.016 12 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 12 A C 2.192 179.810 177.584 0.057 0.000 1.162 12 A CA 1.489 53.548 52.037 0.038 0.000 0.662 12 A CB -0.291 18.726 19.000 0.028 0.000 0.812 12 A HN 0.306 nan 8.150 nan 0.000 0.450 13 A N -1.898 120.971 122.820 0.080 0.000 1.887 13 A HA -0.010 4.310 4.320 -0.000 0.000 0.212 13 A C 1.997 179.672 177.584 0.152 0.000 1.198 13 A CA 0.838 52.945 52.037 0.116 0.000 0.628 13 A CB -0.707 18.378 19.000 0.142 0.000 0.847 13 A HN 0.776 nan 8.150 nan 0.000 0.449 14 W N 1.179 122.459 121.300 -0.032 0.000 2.937 14 W HA 0.015 4.674 4.660 -0.000 0.000 0.245 14 W C 1.583 178.098 176.519 -0.007 0.000 1.306 14 W CA 0.845 58.175 57.345 -0.025 0.000 1.470 14 W CB 0.012 29.407 29.460 -0.108 0.000 1.132 14 W HN 0.377 nan 8.180 nan 0.000 0.675 15 G N 0.644 109.482 108.800 0.063 0.000 2.426 15 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.214 15 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.214 15 G C 1.377 176.249 174.900 -0.047 0.000 1.156 15 G CA 0.360 45.463 45.100 0.006 0.000 0.802 15 G HN 0.079 nan 8.290 nan 0.000 0.534 16 K N 0.044 120.431 120.400 -0.023 0.000 2.555 16 K HA 0.191 4.511 4.320 -0.000 0.000 0.193 16 K C 2.141 178.719 176.600 -0.036 0.000 1.032 16 K CA 0.009 56.290 56.287 -0.010 0.000 1.004 16 K CB 0.146 32.664 32.500 0.030 0.000 0.804 16 K HN 0.222 nan 8.250 nan 0.000 0.496 17 V N -0.702 119.111 119.914 -0.167 0.000 2.283 17 V HA 0.033 4.153 4.120 -0.000 0.000 0.239 17 V C 1.734 177.652 176.094 -0.294 0.000 1.035 17 V CA 1.471 63.586 62.300 -0.309 0.000 1.018 17 V CB -0.895 30.468 31.823 -0.767 0.000 0.658 17 V HN 0.608 nan 8.190 nan 0.000 0.459 18 G N 0.614 109.228 108.800 -0.310 0.000 2.646 18 G HA2 -0.404 3.555 3.960 -0.000 0.000 0.324 18 G HA3 -0.404 3.555 3.960 -0.000 0.000 0.324 18 G C 1.287 176.037 174.900 -0.249 0.000 1.195 18 G CA 1.087 46.055 45.100 -0.220 0.000 0.976 18 G HN 1.169 nan 8.290 nan 0.000 0.546 19 A N -1.280 121.384 122.820 -0.260 0.000 2.121 19 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 19 A C 1.855 179.208 177.584 -0.385 0.000 1.154 19 A CA 2.064 53.925 52.037 -0.292 0.000 0.679 19 A CB -0.512 18.303 19.000 -0.307 0.000 0.795 19 A HN 0.729 nan 8.150 nan 0.000 0.458 20 H N -0.453 118.358 119.070 -0.431 0.000 2.556 20 H HA 0.232 4.787 4.556 -0.000 0.000 0.268 20 H C 2.254 177.073 175.328 -0.848 0.000 0.996 20 H CA 0.514 56.134 56.048 -0.714 0.000 1.157 20 H CB -0.314 28.779 29.762 -1.116 0.000 1.355 20 H HN 0.553 nan 8.280 nan 0.000 0.597 21 A N 0.886 123.434 122.820 -0.453 0.000 1.859 21 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 21 A C 2.817 180.318 177.584 -0.138 0.000 1.242 21 A CA 2.173 54.024 52.037 -0.309 0.000 0.661 21 A CB -1.348 17.563 19.000 -0.149 0.000 0.842 21 A HN 0.469 nan 8.150 nan 0.000 0.455 22 G N -1.140 107.616 108.800 -0.075 0.000 2.450 22 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 22 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 22 G C 1.477 176.390 174.900 0.020 0.000 1.130 22 G CA 1.239 46.339 45.100 0.001 0.000 0.760 22 G HN 0.739 nan 8.290 nan 0.000 0.557 23 E N -0.791 119.396 120.200 -0.022 0.000 2.072 23 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 23 E C 2.057 178.742 176.600 0.142 0.000 0.985 23 E CA 0.686 57.116 56.400 0.049 0.000 0.801 23 E CB -0.132 29.595 29.700 0.044 0.000 0.750 23 E HN 0.478 nan 8.360 nan 0.000 0.452 24 Y N 0.028 120.250 120.300 -0.130 0.000 2.184 24 Y HA 0.050 4.599 4.550 -0.000 0.000 0.290 24 Y C 2.543 178.402 175.900 -0.068 0.000 1.129 24 Y CA 1.061 59.045 58.100 -0.193 0.000 1.144 24 Y CB -1.203 37.099 38.460 -0.264 0.000 0.995 24 Y HN 0.151 nan 8.280 nan 0.000 0.513 25 G N -0.462 108.443 108.800 0.176 0.000 2.448 25 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 25 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 25 G C 1.875 176.831 174.900 0.093 0.000 1.127 25 G CA 1.088 46.275 45.100 0.145 0.000 0.766 25 G HN 0.453 nan 8.290 nan 0.000 0.552 26 A N 0.387 123.267 122.820 0.100 0.000 1.898 26 A HA 0.131 4.450 4.320 -0.000 0.000 0.214 26 A C 2.107 179.743 177.584 0.086 0.000 1.183 26 A CA 1.701 53.801 52.037 0.105 0.000 0.622 26 A CB -0.313 18.752 19.000 0.108 0.000 0.824 26 A HN 0.425 nan 8.150 nan 0.000 0.444 27 E N 0.113 120.353 120.200 0.067 0.000 2.106 27 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 27 E C 2.134 178.723 176.600 -0.019 0.000 0.984 27 E CA 0.911 57.331 56.400 0.034 0.000 0.806 27 E CB -0.222 29.475 29.700 -0.006 0.000 0.750 27 E HN 0.508 nan 8.360 nan 0.000 0.458 28 A N 1.261 124.062 122.820 -0.031 0.000 1.865 28 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 28 A C 2.216 179.720 177.584 -0.134 0.000 1.191 28 A CA 1.382 53.379 52.037 -0.066 0.000 0.623 28 A CB -0.837 18.152 19.000 -0.019 0.000 0.826 28 A HN 0.320 nan 8.150 nan 0.000 0.444 29 L N -0.969 120.160 121.223 -0.158 0.000 2.046 29 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 29 L C 2.710 179.317 176.870 -0.438 0.000 1.077 29 L CA 1.866 56.462 54.840 -0.406 0.000 0.747 29 L CB -0.409 41.511 42.059 -0.231 0.000 0.896 29 L HN 0.601 nan 8.230 nan 0.000 0.432 30 E N 0.153 120.321 120.200 -0.054 0.000 2.051 30 E HA -0.240 4.109 4.350 -0.000 0.000 0.192 30 E C 2.362 178.969 176.600 0.011 0.000 0.991 30 E CA 1.104 57.567 56.400 0.105 0.000 0.799 30 E CB 0.085 29.869 29.700 0.141 0.000 0.748 30 E HN 0.355 nan 8.360 nan 0.000 0.449 31 R N -0.036 120.431 120.500 -0.056 0.000 2.105 31 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 31 R C 2.491 178.738 176.300 -0.088 0.000 1.135 31 R CA 1.667 57.719 56.100 -0.079 0.000 0.967 31 R CB -0.294 29.949 30.300 -0.094 0.000 0.861 31 R HN 0.356 nan 8.270 nan 0.000 0.442 32 M N -0.115 119.411 119.600 -0.123 0.000 2.123 32 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 32 M C 1.397 177.689 176.300 -0.013 0.000 1.069 32 M CA 1.692 56.964 55.300 -0.046 0.000 1.133 32 M CB -0.017 32.448 32.600 -0.225 0.000 1.356 32 M HN -0.018 nan 8.290 nan 0.000 0.415 33 F N 0.768 120.741 119.950 0.038 0.000 2.126 33 F HA -0.199 4.327 4.527 -0.000 0.000 0.299 33 F C 2.186 177.992 175.800 0.009 0.000 1.096 33 F CA 1.394 59.410 58.000 0.027 0.000 1.255 33 F CB -1.131 37.859 39.000 -0.015 0.000 0.997 33 F HN 0.145 nan 8.300 nan 0.000 0.479 34 L N -1.013 120.295 121.223 0.141 0.000 2.044 34 L HA -0.184 4.156 4.340 -0.000 0.000 0.205 34 L C 2.456 179.273 176.870 -0.088 0.000 1.075 34 L CA 1.317 56.173 54.840 0.027 0.000 0.747 34 L CB -0.499 41.555 42.059 -0.008 0.000 0.903 34 L HN 0.001 nan 8.230 nan 0.000 0.435 35 S N -0.947 114.611 115.700 -0.237 0.000 2.406 35 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 35 S C 0.030 174.137 174.600 -0.821 0.000 1.020 35 S CA 0.772 58.609 58.200 -0.605 0.000 0.965 35 S CB -0.071 62.576 63.200 -0.921 0.000 0.798 35 S HN 0.183 nan 8.310 nan 0.000 0.488 36 F N 0.361 120.351 119.950 0.066 0.000 2.676 36 F HA 0.415 4.942 4.527 -0.000 0.000 0.371 36 F C -2.503 173.374 175.800 0.129 0.000 1.141 36 F CA -2.450 55.599 58.000 0.082 0.000 1.133 36 F CB 1.298 40.336 39.000 0.064 0.000 1.376 36 F HN -0.111 nan 8.300 nan 0.000 0.491 37 P HA -0.102 nan 4.420 nan 0.000 0.223 37 P C 1.699 179.144 177.300 0.240 0.000 1.151 37 P CA 1.277 64.505 63.100 0.213 0.000 0.787 37 P CB 0.062 31.841 31.700 0.132 0.000 0.788 38 T N -4.128 110.575 114.554 0.248 0.000 3.051 38 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 38 T C 1.603 176.509 174.700 0.343 0.000 1.127 38 T CA 1.667 63.912 62.100 0.240 0.000 1.107 38 T CB -1.527 67.466 68.868 0.210 0.000 0.898 38 T HN 0.198 nan 8.240 nan 0.000 0.517 39 T N -1.075 113.720 114.554 0.403 0.000 3.088 39 T HA 0.214 4.564 4.350 -0.000 0.000 0.259 39 T C 1.735 176.855 174.700 0.700 0.000 1.122 39 T CA 0.084 62.497 62.100 0.521 0.000 1.095 39 T CB -0.266 68.811 68.868 0.347 0.000 0.930 39 T HN 0.394 nan 8.240 nan 0.000 0.508 40 K N 1.352 122.055 120.400 0.504 0.000 2.155 40 K HA -0.044 4.275 4.320 -0.000 0.000 0.203 40 K C 2.655 179.428 176.600 0.288 0.000 1.052 40 K CA 1.583 58.049 56.287 0.299 0.000 0.948 40 K CB -0.392 32.170 32.500 0.104 0.000 0.728 40 K HN 0.624 nan 8.250 nan 0.000 0.448 41 T N -1.534 113.164 114.554 0.240 0.000 2.946 41 T HA -0.181 4.169 4.350 -0.000 0.000 0.271 41 T C 1.533 176.221 174.700 -0.020 0.000 1.104 41 T CA 1.051 63.194 62.100 0.071 0.000 1.114 41 T CB -0.345 68.505 68.868 -0.030 0.000 0.867 41 T HN 0.193 nan 8.240 nan 0.000 0.513 42 Y N -0.015 120.362 120.300 0.128 0.000 2.511 42 Y HA 0.405 4.954 4.550 -0.000 0.000 0.279 42 Y C 0.341 176.048 175.900 -0.323 0.000 1.157 42 Y CA -0.517 57.539 58.100 -0.074 0.000 1.300 42 Y CB 0.250 38.660 38.460 -0.082 0.000 1.052 42 Y HN 0.240 nan 8.280 nan 0.000 0.529 43 F N 0.546 120.567 119.950 0.117 0.000 2.564 43 F HA 0.329 4.856 4.527 -0.000 0.000 0.329 43 F C -1.865 173.968 175.800 0.055 0.000 1.458 43 F CA -2.270 55.698 58.000 -0.053 0.000 1.117 43 F CB 0.788 39.549 39.000 -0.399 0.000 1.383 43 F HN -0.130 nan 8.300 nan 0.000 0.571 44 P HA -0.162 nan 4.420 nan 0.000 0.220 44 P C 1.148 178.607 177.300 0.266 0.000 1.152 44 P CA 1.466 64.701 63.100 0.225 0.000 0.812 44 P CB -0.060 31.726 31.700 0.143 0.000 0.792 45 H N -2.377 116.798 119.070 0.174 0.000 2.547 45 H HA 0.220 4.775 4.556 -0.000 0.000 0.274 45 H C -0.202 175.287 175.328 0.268 0.000 1.024 45 H CA -0.678 55.479 56.048 0.183 0.000 1.155 45 H CB -1.130 28.732 29.762 0.167 0.000 1.344 45 H HN 0.027 nan 8.280 nan 0.000 0.598 46 F N 1.711 121.522 119.950 -0.231 0.000 2.425 46 F HA 0.230 4.757 4.527 -0.000 0.000 0.331 46 F C 0.277 175.983 175.800 -0.156 0.000 1.085 46 F CA -1.442 56.412 58.000 -0.243 0.000 1.028 46 F CB 1.556 40.402 39.000 -0.257 0.000 1.177 46 F HN -0.016 nan 8.300 nan 0.000 0.487 47 D N 3.492 123.785 120.400 -0.178 0.000 2.393 47 D HA 0.212 4.852 4.640 -0.000 0.000 0.232 47 D C 0.248 176.499 176.300 -0.082 0.000 1.192 47 D CA 0.204 54.131 54.000 -0.121 0.000 0.882 47 D CB 0.397 41.102 40.800 -0.158 0.000 1.038 47 D HN 0.491 nan 8.370 nan 0.000 0.499 48 L N 1.940 123.116 121.223 -0.079 0.000 2.607 48 L HA 0.180 4.520 4.340 -0.000 0.000 0.228 48 L C 1.138 177.981 176.870 -0.045 0.000 1.123 48 L CA -0.205 54.561 54.840 -0.123 0.000 0.890 48 L CB 0.048 41.939 42.059 -0.280 0.000 1.103 48 L HN 0.181 nan 8.230 nan 0.000 0.468 49 S N -1.016 114.675 115.700 -0.015 0.000 2.589 49 S HA 0.049 4.519 4.470 -0.000 0.000 0.265 49 S C 0.046 174.693 174.600 0.078 0.000 1.342 49 S CA -0.335 57.882 58.200 0.029 0.000 1.005 49 S CB 0.347 63.555 63.200 0.014 0.000 0.909 49 S HN 0.261 nan 8.310 nan 0.000 0.555 50 H N 0.138 119.213 119.070 0.009 0.000 2.897 50 H HA 0.347 4.903 4.556 -0.000 0.000 0.347 50 H C 1.319 176.657 175.328 0.016 0.000 1.068 50 H CA 1.258 57.319 56.048 0.021 0.000 1.426 50 H CB -0.071 29.703 29.762 0.019 0.000 1.410 50 H HN 0.778 nan 8.280 nan 0.000 0.597 51 G N 2.980 111.489 108.800 -0.485 0.000 2.179 51 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 51 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 51 G C 0.331 175.143 174.900 -0.147 0.000 0.977 51 G CA 0.353 45.232 45.100 -0.369 0.000 0.641 51 G HN 0.769 nan 8.290 nan 0.000 0.533 52 S N 0.519 116.171 115.700 -0.080 0.000 2.546 52 S HA 0.413 4.883 4.470 -0.000 0.000 0.290 52 S C 1.766 176.334 174.600 -0.052 0.000 1.290 52 S CA 0.586 58.751 58.200 -0.059 0.000 1.069 52 S CB 1.317 64.491 63.200 -0.042 0.000 0.846 52 S HN 1.377 nan 8.310 nan 0.000 0.495 53 A N 3.433 126.211 122.820 -0.069 0.000 2.015 53 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 53 A C 2.062 179.607 177.584 -0.064 0.000 1.163 53 A CA 1.035 53.037 52.037 -0.057 0.000 0.646 53 A CB -0.266 18.697 19.000 -0.061 0.000 0.806 53 A HN 0.857 nan 8.150 nan 0.000 0.448 54 Q N -0.630 119.083 119.800 -0.144 0.000 2.062 54 Q HA -0.072 4.268 4.340 -0.000 0.000 0.196 54 Q C 2.172 178.164 176.000 -0.014 0.000 0.967 54 Q CA 1.502 57.146 55.803 -0.265 0.000 0.832 54 Q CB -0.256 28.029 28.738 -0.755 0.000 0.899 54 Q HN 0.490 nan 8.270 nan 0.000 0.442 55 V N 1.155 121.116 119.914 0.078 0.000 2.343 55 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 55 V C 1.914 178.143 176.094 0.224 0.000 1.051 55 V CA 1.751 64.216 62.300 0.274 0.000 1.036 55 V CB -0.311 31.646 31.823 0.223 0.000 0.654 55 V HN 0.186 nan 8.190 nan 0.000 0.451 56 K N 0.518 120.990 120.400 0.120 0.000 2.288 56 K HA 0.018 4.338 4.320 -0.000 0.000 0.201 56 K C 1.986 178.650 176.600 0.106 0.000 1.048 56 K CA 1.012 57.355 56.287 0.094 0.000 0.956 56 K CB -0.587 31.936 32.500 0.039 0.000 0.746 56 K HN 0.505 nan 8.250 nan 0.000 0.461 57 G N -1.223 107.650 108.800 0.122 0.000 2.459 57 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.213 57 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.213 57 G C 1.337 176.372 174.900 0.226 0.000 1.155 57 G CA 0.336 45.514 45.100 0.131 0.000 0.811 57 G HN 0.301 nan 8.290 nan 0.000 0.534 58 H N 1.010 120.201 119.070 0.201 0.000 2.357 58 H HA 0.019 4.574 4.556 -0.000 0.000 0.301 58 H C 2.691 178.144 175.328 0.208 0.000 1.082 58 H CA 1.594 57.813 56.048 0.284 0.000 1.342 58 H CB -0.525 29.510 29.762 0.455 0.000 1.389 58 H HN 0.225 nan 8.280 nan 0.000 0.511 59 G N 0.044 108.975 108.800 0.218 0.000 2.450 59 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 59 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 59 G C 1.775 176.733 174.900 0.098 0.000 1.130 59 G CA 1.122 46.295 45.100 0.121 0.000 0.760 59 G HN 0.335 nan 8.290 nan 0.000 0.557 60 K N 0.789 121.249 120.400 0.100 0.000 2.103 60 K HA 0.092 4.412 4.320 -0.000 0.000 0.204 60 K C 2.374 179.031 176.600 0.095 0.000 1.052 60 K CA 1.079 57.417 56.287 0.085 0.000 0.945 60 K CB -0.188 32.354 32.500 0.071 0.000 0.722 60 K HN 0.261 nan 8.250 nan 0.000 0.443 61 K N -0.296 120.158 120.400 0.089 0.000 2.062 61 K HA -0.022 4.297 4.320 -0.000 0.000 0.205 61 K C 1.963 178.597 176.600 0.058 0.000 1.051 61 K CA 1.261 57.597 56.287 0.082 0.000 0.941 61 K CB -0.134 32.426 32.500 0.101 0.000 0.719 61 K HN -0.082 nan 8.250 nan 0.000 0.440 62 V N 1.727 121.633 119.914 -0.014 0.000 2.287 62 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 62 V C 2.378 178.541 176.094 0.116 0.000 1.053 62 V CA 2.183 64.480 62.300 -0.004 0.000 1.027 62 V CB -0.718 31.065 31.823 -0.068 0.000 0.646 62 V HN 0.362 nan 8.190 nan 0.000 0.447 63 A N -0.611 122.319 122.820 0.184 0.000 2.015 63 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 63 A C 1.924 179.733 177.584 0.375 0.000 1.163 63 A CA 1.758 54.015 52.037 0.367 0.000 0.646 63 A CB -0.419 18.761 19.000 0.298 0.000 0.806 63 A HN 0.553 nan 8.150 nan 0.000 0.448 64 D N -0.277 120.257 120.400 0.224 0.000 2.213 64 D HA 0.129 4.769 4.640 -0.000 0.000 0.205 64 D C 2.186 178.595 176.300 0.181 0.000 0.961 64 D CA 1.114 55.235 54.000 0.201 0.000 0.853 64 D CB -0.245 40.639 40.800 0.140 0.000 0.967 64 D HN 0.382 nan 8.370 nan 0.000 0.496 65 A N 0.744 123.651 122.820 0.146 0.000 1.933 65 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 65 A C 2.277 179.919 177.584 0.097 0.000 1.175 65 A CA 0.870 52.976 52.037 0.115 0.000 0.628 65 A CB -0.653 18.408 19.000 0.101 0.000 0.814 65 A HN 0.197 nan 8.150 nan 0.000 0.444 66 L N -0.816 120.456 121.223 0.082 0.000 2.156 66 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 66 L C 2.617 179.471 176.870 -0.027 0.000 1.095 66 L CA 1.528 56.346 54.840 -0.038 0.000 0.770 66 L CB -0.676 41.208 42.059 -0.292 0.000 0.914 66 L HN 0.339 nan 8.230 nan 0.000 0.439 67 T N -0.964 113.705 114.554 0.192 0.000 2.904 67 T HA -0.133 4.216 4.350 -0.000 0.000 0.267 67 T C 1.730 176.549 174.700 0.200 0.000 1.059 67 T CA 1.215 63.495 62.100 0.299 0.000 1.137 67 T CB -0.268 68.850 68.868 0.417 0.000 0.879 67 T HN 0.227 nan 8.240 nan 0.000 0.467 68 N N 1.860 120.676 118.700 0.193 0.000 2.120 68 N HA -0.020 4.720 4.740 -0.000 0.000 0.188 68 N C 1.928 177.608 175.510 0.282 0.000 1.024 68 N CA 1.555 54.742 53.050 0.228 0.000 0.852 68 N CB -0.500 38.096 38.487 0.181 0.000 1.003 68 N HN 0.384 nan 8.380 nan 0.000 0.424 69 A N -0.215 122.726 122.820 0.201 0.000 2.014 69 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 69 A C 2.203 179.970 177.584 0.305 0.000 1.163 69 A CA 1.146 53.303 52.037 0.201 0.000 0.652 69 A CB -0.394 18.652 19.000 0.077 0.000 0.808 69 A HN 0.170 nan 8.150 nan 0.000 0.449 70 V N -0.651 119.408 119.914 0.240 0.000 3.041 70 V HA -0.044 4.076 4.120 -0.000 0.000 0.260 70 V C 2.676 178.820 176.094 0.085 0.000 1.105 70 V CA 1.279 63.644 62.300 0.107 0.000 1.125 70 V CB -0.718 31.044 31.823 -0.103 0.000 0.730 70 V HN 0.581 nan 8.190 nan 0.000 0.479 71 A N -0.337 122.537 122.820 0.091 0.000 1.861 71 A HA -0.046 4.274 4.320 -0.000 0.000 0.212 71 A C 1.464 178.967 177.584 -0.134 0.000 1.199 71 A CA 0.755 52.757 52.037 -0.059 0.000 0.613 71 A CB -0.324 18.591 19.000 -0.143 0.000 0.846 71 A HN 0.674 nan 8.150 nan 0.000 0.446 72 H N -0.457 118.653 119.070 0.065 0.000 2.423 72 H HA 0.314 4.870 4.556 -0.000 0.000 0.227 72 H C 0.805 176.166 175.328 0.054 0.000 1.596 72 H CA -0.070 56.008 56.048 0.050 0.000 1.207 72 H CB 0.441 30.227 29.762 0.039 0.000 1.595 72 H HN 0.197 nan 8.280 nan 0.000 0.534 73 V N 0.870 120.879 119.914 0.158 0.000 2.667 73 V HA -0.172 3.948 4.120 -0.000 0.000 0.252 73 V C 1.370 177.518 176.094 0.090 0.000 1.065 73 V CA 1.668 64.060 62.300 0.153 0.000 1.083 73 V CB 0.051 31.984 31.823 0.185 0.000 0.692 73 V HN 0.562 nan 8.190 nan 0.000 0.468 74 D N -0.305 120.140 120.400 0.075 0.000 2.349 74 D HA 0.021 4.661 4.640 -0.000 0.000 0.224 74 D C 0.062 176.383 176.300 0.035 0.000 1.029 74 D CA 0.654 54.681 54.000 0.045 0.000 0.879 74 D CB 0.325 41.148 40.800 0.038 0.000 0.906 74 D HN 0.437 nan 8.370 nan 0.000 0.528 75 D N -0.305 120.126 120.400 0.052 0.000 3.118 75 D HA 0.158 4.798 4.640 -0.000 0.000 0.259 75 D C 0.949 177.259 176.300 0.017 0.000 1.292 75 D CA -0.129 53.887 54.000 0.028 0.000 0.784 75 D CB 0.258 41.084 40.800 0.044 0.000 1.413 75 D HN -0.173 nan 8.370 nan 0.000 0.583 76 M N 0.048 119.634 119.600 -0.022 0.000 2.254 76 M HA 0.041 4.521 4.480 -0.000 0.000 0.265 76 M C -0.920 175.318 176.300 -0.103 0.000 1.066 76 M CA 1.241 56.507 55.300 -0.056 0.000 1.123 76 M CB -0.488 32.053 32.600 -0.098 0.000 1.388 76 M HN 0.101 nan 8.290 nan 0.000 0.425 77 P HA -0.095 nan 4.420 nan 0.000 0.217 77 P C 0.405 177.693 177.300 -0.021 0.000 1.150 77 P CA 1.274 64.204 63.100 -0.283 0.000 0.832 77 P CB -0.183 31.257 31.700 -0.434 0.000 0.787 78 N N -0.577 118.117 118.700 -0.009 0.000 2.216 78 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 78 N C 1.662 177.158 175.510 -0.022 0.000 1.017 78 N CA 1.341 54.408 53.050 0.029 0.000 0.861 78 N CB -1.072 37.416 38.487 0.002 0.000 0.986 78 N HN 0.060 nan 8.380 nan 0.000 0.428 79 A N 0.955 123.715 122.820 -0.100 0.000 1.840 79 A HA 0.054 4.373 4.320 -0.000 0.000 0.214 79 A C 1.735 179.272 177.584 -0.079 0.000 1.198 79 A CA 0.866 52.772 52.037 -0.219 0.000 0.608 79 A CB -0.754 18.039 19.000 -0.344 0.000 0.839 79 A HN 0.219 nan 8.150 nan 0.000 0.443 80 L N 1.572 122.790 121.223 -0.009 0.000 2.645 80 L HA -0.019 4.321 4.340 -0.000 0.000 0.235 80 L C 2.312 179.265 176.870 0.138 0.000 1.150 80 L CA 0.530 55.404 54.840 0.057 0.000 0.911 80 L CB -0.565 41.518 42.059 0.040 0.000 1.077 80 L HN 0.530 nan 8.230 nan 0.000 0.438 81 S N 0.740 116.531 115.700 0.151 0.000 2.380 81 S HA -0.302 4.168 4.470 -0.000 0.000 0.229 81 S C 2.212 176.821 174.600 0.015 0.000 1.043 81 S CA 1.216 59.497 58.200 0.135 0.000 1.038 81 S CB -0.404 62.849 63.200 0.088 0.000 0.872 81 S HN 0.463 nan 8.310 nan 0.000 0.456 82 A N 1.585 124.422 122.820 0.028 0.000 1.930 82 A HA 0.237 4.557 4.320 -0.000 0.000 0.217 82 A C 2.297 179.907 177.584 0.042 0.000 1.175 82 A CA 1.150 53.197 52.037 0.018 0.000 0.627 82 A CB -0.717 18.298 19.000 0.025 0.000 0.815 82 A HN 0.522 nan 8.150 nan 0.000 0.443 83 L N -0.511 120.767 121.223 0.092 0.000 2.217 83 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 83 L C 2.644 179.659 176.870 0.241 0.000 1.107 83 L CA 1.114 56.058 54.840 0.173 0.000 0.783 83 L CB -0.156 42.037 42.059 0.222 0.000 0.919 83 L HN 0.321 nan 8.230 nan 0.000 0.442 84 S N -0.638 115.161 115.700 0.164 0.000 2.387 84 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 84 S C 1.526 176.165 174.600 0.065 0.000 1.026 84 S CA 1.240 59.528 58.200 0.147 0.000 0.972 84 S CB -0.153 63.156 63.200 0.182 0.000 0.814 84 S HN 0.450 nan 8.310 nan 0.000 0.477 85 D N 1.348 121.746 120.400 -0.004 0.000 2.178 85 D HA -0.045 4.595 4.640 -0.000 0.000 0.201 85 D C 1.798 178.128 176.300 0.051 0.000 0.980 85 D CA 0.739 54.745 54.000 0.011 0.000 0.842 85 D CB -0.163 40.624 40.800 -0.022 0.000 0.948 85 D HN 0.262 nan 8.370 nan 0.000 0.472 86 L N -0.783 120.450 121.223 0.017 0.000 2.007 86 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 86 L C 2.053 178.888 176.870 -0.058 0.000 1.073 86 L CA 1.483 56.280 54.840 -0.072 0.000 0.744 86 L CB -0.242 41.705 42.059 -0.186 0.000 0.898 86 L HN 0.203 nan 8.230 nan 0.000 0.435 87 H N -1.548 117.582 119.070 0.101 0.000 2.482 87 H HA 0.085 4.641 4.556 -0.000 0.000 0.286 87 H C 1.896 177.292 175.328 0.112 0.000 1.017 87 H CA 0.849 56.982 56.048 0.142 0.000 1.322 87 H CB 0.110 30.028 29.762 0.260 0.000 1.426 87 H HN 0.407 nan 8.280 nan 0.000 0.546 88 A N 0.036 122.972 122.820 0.194 0.000 1.859 88 A HA -0.084 4.236 4.320 -0.000 0.000 0.212 88 A C 1.988 179.662 177.584 0.149 0.000 1.238 88 A CA 1.048 53.162 52.037 0.129 0.000 0.613 88 A CB -0.734 18.316 19.000 0.084 0.000 0.904 88 A HN 0.509 nan 8.150 nan 0.000 0.457 89 H N 0.014 119.093 119.070 0.014 0.000 2.256 89 H HA -0.055 4.500 4.556 -0.000 0.000 0.301 89 H C 2.097 177.426 175.328 0.003 0.000 1.062 89 H CA 1.712 57.758 56.048 -0.003 0.000 1.283 89 H CB 0.023 29.766 29.762 -0.031 0.000 1.379 89 H HN 0.384 nan 8.280 nan 0.000 0.493 90 K N 0.319 120.661 120.400 -0.098 0.000 1.973 90 K HA -0.130 4.190 4.320 -0.000 0.000 0.212 90 K C 2.415 178.963 176.600 -0.087 0.000 1.047 90 K CA 1.611 57.798 56.287 -0.166 0.000 0.937 90 K CB -0.164 32.267 32.500 -0.116 0.000 0.721 90 K HN 0.246 nan 8.250 nan 0.000 0.440 91 L N 0.163 121.380 121.223 -0.011 0.000 2.240 91 L HA 0.026 4.366 4.340 -0.000 0.000 0.211 91 L C 0.411 177.357 176.870 0.126 0.000 1.106 91 L CA 0.257 55.128 54.840 0.051 0.000 0.793 91 L CB -0.237 41.877 42.059 0.091 0.000 0.927 91 L HN 0.183 nan 8.230 nan 0.000 0.446 92 R N -0.621 119.955 120.500 0.127 0.000 3.422 92 R HA -0.131 4.209 4.340 -0.000 0.000 0.267 92 R C -0.563 175.880 176.300 0.239 0.000 1.074 92 R CA 0.142 56.327 56.100 0.143 0.000 0.718 92 R CB -2.308 28.042 30.300 0.084 0.000 1.157 92 R HN 0.067 nan 8.270 nan 0.000 0.440 93 V N 0.764 120.857 119.914 0.299 0.000 2.585 93 V HA -0.007 4.113 4.120 -0.000 0.000 0.296 93 V C 1.101 177.339 176.094 0.241 0.000 1.035 93 V CA -0.049 62.445 62.300 0.323 0.000 1.084 93 V CB 0.889 32.884 31.823 0.286 0.000 0.953 93 V HN 0.173 nan 8.190 nan 0.000 0.483 94 D N 7.881 128.423 120.400 0.238 0.000 2.371 94 D HA 0.107 4.747 4.640 -0.000 0.000 0.256 94 D C -1.064 175.327 176.300 0.152 0.000 1.193 94 D CA -1.760 52.340 54.000 0.167 0.000 0.881 94 D CB 1.858 42.766 40.800 0.181 0.000 1.143 94 D HN 0.322 nan 8.370 nan 0.000 0.473 95 P HA -0.181 nan 4.420 nan 0.000 0.222 95 P C 1.489 178.852 177.300 0.104 0.000 1.142 95 P CA 0.398 63.544 63.100 0.077 0.000 0.788 95 P CB 0.404 32.084 31.700 -0.033 0.000 0.767 96 V N 0.399 120.348 119.914 0.059 0.000 2.427 96 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 96 V C 1.869 177.936 176.094 -0.045 0.000 1.051 96 V CA 2.135 64.435 62.300 -0.001 0.000 1.048 96 V CB -1.261 30.555 31.823 -0.012 0.000 0.666 96 V HN 0.039 nan 8.190 nan 0.000 0.456 97 N N -0.255 118.424 118.700 -0.035 0.000 2.309 97 N HA -0.073 4.667 4.740 -0.000 0.000 0.182 97 N C 1.458 176.832 175.510 -0.226 0.000 1.018 97 N CA 1.500 54.447 53.050 -0.172 0.000 0.876 97 N CB -0.364 37.939 38.487 -0.308 0.000 0.972 97 N HN 0.549 nan 8.380 nan 0.000 0.434 98 F N 1.123 120.975 119.950 -0.163 0.000 2.259 98 F HA 0.032 4.559 4.527 -0.000 0.000 0.298 98 F C 2.015 177.745 175.800 -0.118 0.000 1.088 98 F CA 0.924 58.836 58.000 -0.146 0.000 1.358 98 F CB 0.017 38.928 39.000 -0.148 0.000 1.040 98 F HN -0.051 nan 8.300 nan 0.000 0.505 99 K N 0.097 120.527 120.400 0.051 0.000 2.097 99 K HA -0.106 4.213 4.320 -0.000 0.000 0.205 99 K C 1.966 178.528 176.600 -0.063 0.000 1.050 99 K CA 1.087 57.369 56.287 -0.009 0.000 0.938 99 K CB -0.255 32.215 32.500 -0.050 0.000 0.718 99 K HN 0.288 nan 8.250 nan 0.000 0.442 100 L N 0.354 121.465 121.223 -0.187 0.000 2.044 100 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 100 L C 2.373 179.202 176.870 -0.069 0.000 1.075 100 L CA 0.518 55.176 54.840 -0.304 0.000 0.747 100 L CB -0.427 41.252 42.059 -0.634 0.000 0.903 100 L HN 0.155 nan 8.230 nan 0.000 0.435 101 L N -0.572 120.578 121.223 -0.122 0.000 2.093 101 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 101 L C 2.532 179.382 176.870 -0.033 0.000 1.085 101 L CA 1.614 56.385 54.840 -0.114 0.000 0.755 101 L CB -0.434 41.482 42.059 -0.239 0.000 0.904 101 L HN 0.060 nan 8.230 nan 0.000 0.435 102 S N -1.309 114.395 115.700 0.007 0.000 2.382 102 S HA -0.245 4.225 4.470 -0.000 0.000 0.228 102 S C 1.922 176.595 174.600 0.122 0.000 1.027 102 S CA 1.381 59.622 58.200 0.069 0.000 0.991 102 S CB -0.568 62.682 63.200 0.083 0.000 0.823 102 S HN 0.762 nan 8.310 nan 0.000 0.469 103 H N 0.599 119.696 119.070 0.044 0.000 2.357 103 H HA 0.008 4.564 4.556 -0.000 0.000 0.301 103 H C 2.037 177.414 175.328 0.083 0.000 1.082 103 H CA 1.581 57.679 56.048 0.084 0.000 1.342 103 H CB -0.785 29.028 29.762 0.085 0.000 1.389 103 H HN 0.354 nan 8.280 nan 0.000 0.511 104 C N 0.081 119.315 119.300 -0.110 0.000 2.432 104 C HA -0.006 4.454 4.460 -0.000 0.000 0.280 104 C C 2.702 177.613 174.990 -0.130 0.000 1.353 104 C CA 0.355 59.275 59.018 -0.164 0.000 1.766 104 C CB -1.058 26.662 27.740 -0.034 0.000 1.924 104 C HN 0.514 nan 8.230 nan 0.000 0.509 105 L N 0.281 121.473 121.223 -0.052 0.000 2.156 105 L HA 0.044 4.383 4.340 -0.000 0.000 0.208 105 L C 2.249 179.118 176.870 -0.001 0.000 1.095 105 L CA 1.600 56.447 54.840 0.011 0.000 0.770 105 L CB -0.897 41.209 42.059 0.078 0.000 0.914 105 L HN 0.314 nan 8.230 nan 0.000 0.439 106 L N -2.250 118.965 121.223 -0.012 0.000 2.109 106 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 106 L C 2.385 179.081 176.870 -0.289 0.000 1.086 106 L CA 0.456 55.285 54.840 -0.018 0.000 0.760 106 L CB -0.441 41.701 42.059 0.140 0.000 0.910 106 L HN 0.016 nan 8.230 nan 0.000 0.437 107 V N -0.365 119.373 119.914 -0.294 0.000 2.343 107 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 107 V C 2.567 178.464 176.094 -0.328 0.000 1.051 107 V CA 2.347 64.445 62.300 -0.336 0.000 1.036 107 V CB -0.681 30.942 31.823 -0.332 0.000 0.654 107 V HN 0.475 nan 8.190 nan 0.000 0.451 108 T N 0.299 114.690 114.554 -0.273 0.000 2.674 108 T HA -0.162 4.188 4.350 -0.000 0.000 0.265 108 T C 1.875 176.343 174.700 -0.387 0.000 1.039 108 T CA 1.461 63.392 62.100 -0.282 0.000 1.150 108 T CB -0.345 68.362 68.868 -0.268 0.000 0.864 108 T HN 0.149 nan 8.240 nan 0.000 0.427 109 L N 1.148 122.138 121.223 -0.388 0.000 2.083 109 L HA 0.053 4.393 4.340 -0.000 0.000 0.209 109 L C 2.748 179.277 176.870 -0.567 0.000 1.083 109 L CA 1.435 56.042 54.840 -0.387 0.000 0.752 109 L CB -1.402 40.573 42.059 -0.141 0.000 0.899 109 L HN 0.258 nan 8.230 nan 0.000 0.433 110 A N -0.963 121.302 122.820 -0.927 0.000 1.933 110 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 110 A C 2.460 179.736 177.584 -0.513 0.000 1.175 110 A CA 1.663 53.005 52.037 -1.158 0.000 0.628 110 A CB -0.735 17.555 19.000 -1.183 0.000 0.814 110 A HN 0.389 nan 8.150 nan 0.000 0.444 111 A N -1.457 121.135 122.820 -0.380 0.000 1.929 111 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 111 A C 2.059 179.455 177.584 -0.314 0.000 1.176 111 A CA 1.405 53.276 52.037 -0.275 0.000 0.628 111 A CB -0.707 18.166 19.000 -0.210 0.000 0.816 111 A HN 0.712 nan 8.150 nan 0.000 0.444 112 H N -0.888 117.948 119.070 -0.390 0.000 2.370 112 H HA 0.208 4.764 4.556 -0.000 0.000 0.304 112 H C 0.163 175.356 175.328 -0.225 0.000 1.055 112 H CA 0.780 56.610 56.048 -0.363 0.000 1.373 112 H CB 0.081 29.452 29.762 -0.652 0.000 1.423 112 H HN 0.311 nan 8.280 nan 0.000 0.533 113 L N 2.101 123.270 121.223 -0.089 0.000 2.843 113 L HA 0.242 4.582 4.340 -0.000 0.000 0.234 113 L C -2.048 174.825 176.870 0.004 0.000 1.264 113 L CA -1.441 53.390 54.840 -0.016 0.000 1.052 113 L CB 0.904 42.983 42.059 0.033 0.000 1.372 113 L HN -0.045 nan 8.230 nan 0.000 0.466 114 P HA -0.163 nan 4.420 nan 0.000 0.219 114 P C 1.543 178.891 177.300 0.079 0.000 1.146 114 P CA 1.033 64.151 63.100 0.029 0.000 0.808 114 P CB 0.413 32.106 31.700 -0.011 0.000 0.779 115 A N -0.440 122.415 122.820 0.058 0.000 2.067 115 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 115 A C 1.971 179.601 177.584 0.077 0.000 1.156 115 A CA 1.095 53.167 52.037 0.058 0.000 0.683 115 A CB -0.506 18.517 19.000 0.038 0.000 0.808 115 A HN 0.056 nan 8.150 nan 0.000 0.455 116 E N -1.211 119.052 120.200 0.105 0.000 2.216 116 E HA 0.054 4.403 4.350 -0.000 0.000 0.192 116 E C -0.055 176.650 176.600 0.175 0.000 0.973 116 E CA 0.062 56.535 56.400 0.122 0.000 0.851 116 E CB -0.262 29.513 29.700 0.125 0.000 0.804 116 E HN 0.530 nan 8.360 nan 0.000 0.477 117 F N 3.978 123.937 119.950 0.015 0.000 2.651 117 F HA 0.013 4.540 4.527 -0.000 0.000 0.369 117 F C 0.559 176.382 175.800 0.039 0.000 1.187 117 F CA -0.188 57.821 58.000 0.015 0.000 1.335 117 F CB -0.576 38.405 39.000 -0.031 0.000 1.707 117 F HN -0.241 nan 8.300 nan 0.000 0.637 118 T N 0.287 114.825 114.554 -0.027 0.000 2.882 118 T HA 0.246 4.596 4.350 -0.000 0.000 0.287 118 T C -1.493 173.131 174.700 -0.128 0.000 1.014 118 T CA -1.756 60.317 62.100 -0.044 0.000 1.049 118 T CB 1.397 70.257 68.868 -0.013 0.000 1.001 118 T HN 0.065 nan 8.240 nan 0.000 0.525 119 P HA -0.111 nan 4.420 nan 0.000 0.217 119 P C 1.531 178.763 177.300 -0.114 0.000 1.148 119 P CA 1.515 64.556 63.100 -0.098 0.000 0.834 119 P CB -0.221 31.444 31.700 -0.058 0.000 0.783 120 A N -0.898 121.875 122.820 -0.079 0.000 1.855 120 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 120 A C 2.256 179.807 177.584 -0.055 0.000 1.191 120 A CA 1.726 53.728 52.037 -0.059 0.000 0.613 120 A CB -1.519 17.460 19.000 -0.034 0.000 0.829 120 A HN 0.027 nan 8.150 nan 0.000 0.442 121 V N -0.184 119.695 119.914 -0.058 0.000 2.626 121 V HA -0.254 3.866 4.120 -0.000 0.000 0.252 121 V C 2.352 178.421 176.094 -0.042 0.000 1.067 121 V CA 2.134 64.416 62.300 -0.030 0.000 1.081 121 V CB -1.181 30.647 31.823 0.009 0.000 0.686 121 V HN 0.834 nan 8.190 nan 0.000 0.468 122 H N 0.556 119.407 119.070 -0.365 0.000 2.293 122 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 122 H C 2.317 177.550 175.328 -0.158 0.000 1.082 122 H CA 1.409 57.162 56.048 -0.492 0.000 1.308 122 H CB 0.077 29.327 29.762 -0.853 0.000 1.375 122 H HN 0.390 nan 8.280 nan 0.000 0.495 123 A N 0.322 123.084 122.820 -0.096 0.000 1.917 123 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 123 A C 2.565 180.147 177.584 -0.004 0.000 1.182 123 A CA 2.067 54.041 52.037 -0.104 0.000 0.633 123 A CB -0.808 18.124 19.000 -0.114 0.000 0.819 123 A HN 0.541 nan 8.150 nan 0.000 0.448 124 S N -0.350 115.360 115.700 0.017 0.000 2.383 124 S HA -0.015 4.455 4.470 -0.000 0.000 0.227 124 S C 1.777 176.442 174.600 0.109 0.000 1.026 124 S CA 1.265 59.494 58.200 0.048 0.000 0.981 124 S CB -0.362 62.854 63.200 0.027 0.000 0.818 124 S HN 0.484 nan 8.310 nan 0.000 0.472 125 L N 1.069 122.371 121.223 0.132 0.000 2.156 125 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 125 L C 2.328 179.347 176.870 0.249 0.000 1.095 125 L CA 1.134 56.096 54.840 0.203 0.000 0.770 125 L CB -0.376 41.822 42.059 0.233 0.000 0.914 125 L HN 0.236 nan 8.230 nan 0.000 0.439 126 D N 0.111 120.637 120.400 0.210 0.000 2.117 126 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 126 D C 2.147 178.516 176.300 0.114 0.000 0.982 126 D CA 1.333 55.437 54.000 0.174 0.000 0.828 126 D CB 0.229 41.111 40.800 0.137 0.000 0.967 126 D HN 0.084 nan 8.370 nan 0.000 0.464 127 K N -0.756 119.703 120.400 0.098 0.000 2.026 127 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 127 K C 2.079 178.725 176.600 0.077 0.000 1.048 127 K CA 1.031 57.356 56.287 0.064 0.000 0.929 127 K CB -0.399 32.133 32.500 0.054 0.000 0.713 127 K HN 0.168 nan 8.250 nan 0.000 0.439 128 F N 1.986 121.927 119.950 -0.014 0.000 2.065 128 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 128 F C 1.757 177.527 175.800 -0.050 0.000 1.112 128 F CA 1.500 59.477 58.000 -0.038 0.000 1.212 128 F CB -0.267 38.706 39.000 -0.047 0.000 0.975 128 F HN -0.099 nan 8.300 nan 0.000 0.476 129 L N -0.152 121.082 121.223 0.019 0.000 2.131 129 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 129 L C 2.738 179.541 176.870 -0.110 0.000 1.092 129 L CA 0.991 55.781 54.840 -0.083 0.000 0.759 129 L CB -1.098 41.013 42.059 0.086 0.000 0.903 129 L HN 0.302 nan 8.230 nan 0.000 0.435 130 A N -0.903 121.878 122.820 -0.066 0.000 1.930 130 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 130 A C 2.504 180.003 177.584 -0.141 0.000 1.175 130 A CA 1.784 53.778 52.037 -0.071 0.000 0.627 130 A CB -0.407 18.571 19.000 -0.037 0.000 0.815 130 A HN 0.333 nan 8.150 nan 0.000 0.443 131 S N -0.554 115.034 115.700 -0.187 0.000 2.383 131 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 131 S C 2.046 176.471 174.600 -0.291 0.000 1.026 131 S CA 1.482 59.547 58.200 -0.226 0.000 0.981 131 S CB -0.482 62.587 63.200 -0.218 0.000 0.818 131 S HN 0.865 nan 8.310 nan 0.000 0.472 132 V N 0.182 119.863 119.914 -0.387 0.000 2.548 132 V HA -0.006 4.114 4.120 -0.000 0.000 0.249 132 V C 1.821 177.756 176.094 -0.265 0.000 1.055 132 V CA 1.900 63.993 62.300 -0.345 0.000 1.065 132 V CB -0.857 30.712 31.823 -0.424 0.000 0.681 132 V HN 0.341 nan 8.190 nan 0.000 0.462 133 S N 0.666 116.222 115.700 -0.240 0.000 2.423 133 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 133 S C 1.911 176.233 174.600 -0.465 0.000 1.014 133 S CA 1.879 59.875 58.200 -0.340 0.000 0.965 133 S CB -0.463 62.667 63.200 -0.118 0.000 0.785 133 S HN 0.806 nan 8.310 nan 0.000 0.495 134 T N 1.851 116.226 114.554 -0.299 0.000 2.809 134 T HA 0.000 4.350 4.350 -0.000 0.000 0.260 134 T C 2.000 176.552 174.700 -0.245 0.000 1.039 134 T CA 0.980 62.929 62.100 -0.251 0.000 1.141 134 T CB -0.382 68.374 68.868 -0.187 0.000 0.869 134 T HN 0.172 nan 8.240 nan 0.000 0.437 135 V N 2.171 121.938 119.914 -0.244 0.000 2.255 135 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 135 V C 2.529 178.579 176.094 -0.074 0.000 1.051 135 V CA 1.589 63.762 62.300 -0.211 0.000 1.018 135 V CB -0.766 30.926 31.823 -0.219 0.000 0.641 135 V HN 0.454 nan 8.190 nan 0.000 0.445 136 L N 0.574 121.692 121.223 -0.174 0.000 2.201 136 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 136 L C 2.555 179.303 176.870 -0.203 0.000 1.105 136 L CA 2.031 56.785 54.840 -0.144 0.000 0.775 136 L CB -1.212 40.692 42.059 -0.258 0.000 0.913 136 L HN 0.613 nan 8.230 nan 0.000 0.440 137 T N -4.027 110.304 114.554 -0.372 0.000 3.067 137 T HA 0.031 4.381 4.350 -0.000 0.000 0.257 137 T C 0.951 175.596 174.700 -0.092 0.000 1.105 137 T CA 0.152 62.082 62.100 -0.283 0.000 1.104 137 T CB -0.120 68.510 68.868 -0.397 0.000 0.925 137 T HN 0.292 nan 8.240 nan 0.000 0.498 138 S N 0.742 116.425 115.700 -0.028 0.000 2.525 138 S HA 0.528 4.998 4.470 -0.000 0.000 0.290 138 S C -0.699 174.015 174.600 0.189 0.000 1.152 138 S CA -1.048 57.187 58.200 0.057 0.000 1.072 138 S CB 1.393 64.606 63.200 0.022 0.000 1.027 138 S HN 0.290 nan 8.310 nan 0.000 0.500 139 K N 2.396 122.860 120.400 0.106 0.000 2.263 139 K HA 0.222 4.542 4.320 -0.000 0.000 0.282 139 K C -0.877 175.763 176.600 0.067 0.000 1.089 139 K CA -0.323 55.977 56.287 0.022 0.000 0.907 139 K CB 0.140 32.621 32.500 -0.032 0.000 1.148 139 K HN 0.866 nan 8.250 nan 0.000 0.470 140 Y N 1.470 121.739 120.300 -0.052 0.000 2.698 140 Y HA 0.278 4.828 4.550 -0.000 0.000 0.261 140 Y C 0.159 176.031 175.900 -0.047 0.000 1.104 140 Y CA -1.314 56.756 58.100 -0.049 0.000 1.145 140 Y CB 0.035 38.467 38.460 -0.047 0.000 1.191 140 Y HN 0.255 nan 8.280 nan 0.000 0.564 141 R N 0.000 120.380 120.500 -0.200 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 55.996 56.100 -0.173 0.000 0.921 141 R CB 0.000 30.169 30.300 -0.218 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535