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 1yff_1_A 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 0.000 176.097 176.094 0.006 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 1.201 122.435 121.223 0.017 0.000 2.895 2 L HA 0.817 5.158 4.340 0.000 0.000 0.168 2 L C 0.610 177.490 176.870 0.017 0.000 1.252 2 L CA 0.195 55.051 54.840 0.027 0.000 1.305 2 L CB 0.972 43.063 42.059 0.052 0.000 2.208 2 L HN 0.904 nan 8.230 nan 0.000 0.503 3 S N -2.323 113.388 115.700 0.019 0.000 2.547 3 S HA 0.380 4.850 4.470 0.000 0.000 0.270 3 S C -2.492 172.113 174.600 0.009 0.000 1.150 3 S CA -0.963 57.243 58.200 0.010 0.000 0.850 3 S CB 1.695 64.898 63.200 0.005 0.000 1.118 3 S HN 0.163 nan 8.310 nan 0.000 0.461 4 P HA 0.110 nan 4.420 nan 0.000 0.225 4 P C 1.040 178.340 177.300 -0.001 0.000 1.148 4 P CA 1.365 64.466 63.100 0.002 0.000 0.779 4 P CB 0.083 31.784 31.700 0.000 0.000 0.780 5 A N -1.019 121.801 122.820 -0.001 0.000 2.030 5 A HA -0.061 4.259 4.320 0.000 0.000 0.215 5 A C 1.878 179.459 177.584 -0.004 0.000 1.164 5 A CA 1.058 53.093 52.037 -0.003 0.000 0.697 5 A CB -0.692 18.306 19.000 -0.005 0.000 0.827 5 A HN 0.017 nan 8.150 nan 0.000 0.457 6 D N 0.378 120.778 120.400 0.001 0.000 2.103 6 D HA -0.078 4.562 4.640 0.000 0.000 0.199 6 D C 1.827 178.125 176.300 -0.003 0.000 0.978 6 D CA 1.175 55.179 54.000 0.006 0.000 0.829 6 D CB -0.177 40.638 40.800 0.024 0.000 0.981 6 D HN 0.414 nan 8.370 nan 0.000 0.464 7 K N 0.040 120.439 120.400 -0.003 0.000 2.063 7 K HA -0.082 4.239 4.320 0.000 0.000 0.208 7 K C 2.116 178.697 176.600 -0.031 0.000 1.048 7 K CA 1.303 57.578 56.287 -0.020 0.000 0.928 7 K CB -0.164 32.333 32.500 -0.006 0.000 0.713 7 K HN 0.049 nan 8.250 nan 0.000 0.442 8 T N 0.995 115.539 114.554 -0.016 0.000 2.777 8 T HA -0.102 4.248 4.350 0.000 0.000 0.266 8 T C 1.483 176.177 174.700 -0.010 0.000 1.040 8 T CA 1.454 63.547 62.100 -0.012 0.000 1.141 8 T CB -0.308 68.556 68.868 -0.006 0.000 0.868 8 T HN 0.342 nan 8.240 nan 0.000 0.444 9 N N 0.389 119.082 118.700 -0.011 0.000 2.270 9 N HA -0.039 4.701 4.740 0.000 0.000 0.181 9 N C 1.775 177.283 175.510 -0.004 0.000 1.016 9 N CA 0.563 53.610 53.050 -0.004 0.000 0.870 9 N CB -0.039 38.443 38.487 -0.007 0.000 0.979 9 N HN 0.138 nan 8.380 nan 0.000 0.431 10 V N 1.573 121.459 119.914 -0.046 0.000 2.379 10 V HA -0.148 3.972 4.120 0.000 0.000 0.245 10 V C 2.044 178.094 176.094 -0.073 0.000 1.044 10 V CA 1.448 63.676 62.300 -0.120 0.000 1.036 10 V CB -0.293 31.338 31.823 -0.319 0.000 0.664 10 V HN 0.221 nan 8.190 nan 0.000 0.453 11 K N 0.402 120.769 120.400 -0.055 0.000 2.057 11 K HA -0.107 4.214 4.320 0.000 0.000 0.207 11 K C 2.271 178.901 176.600 0.050 0.000 1.049 11 K CA 1.495 57.783 56.287 0.001 0.000 0.931 11 K CB -0.345 32.149 32.500 -0.010 0.000 0.714 11 K HN 0.468 nan 8.250 nan 0.000 0.440 12 A N 1.241 124.083 122.820 0.036 0.000 1.929 12 A HA -0.013 4.307 4.320 0.000 0.000 0.216 12 A C 2.297 179.920 177.584 0.065 0.000 1.176 12 A CA 1.584 53.645 52.037 0.041 0.000 0.628 12 A CB -0.433 18.583 19.000 0.027 0.000 0.816 12 A HN 0.313 nan 8.150 nan 0.000 0.444 13 A N -1.783 121.095 122.820 0.096 0.000 1.898 13 A HA -0.104 4.216 4.320 0.000 0.000 0.214 13 A C 2.077 179.773 177.584 0.186 0.000 1.183 13 A CA 1.085 53.207 52.037 0.142 0.000 0.622 13 A CB -0.754 18.350 19.000 0.173 0.000 0.824 13 A HN 0.809 nan 8.150 nan 0.000 0.444 14 W N 0.840 122.137 121.300 -0.005 0.000 2.800 14 W HA -0.002 4.659 4.660 0.001 0.000 0.249 14 W C 1.737 178.258 176.519 0.004 0.000 1.294 14 W CA 0.808 58.153 57.345 -0.000 0.000 1.402 14 W CB 0.046 29.462 29.460 -0.074 0.000 1.126 14 W HN 0.401 nan 8.180 nan 0.000 0.652 15 G N 0.486 109.310 108.800 0.040 0.000 2.464 15 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 15 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 15 G C 1.405 176.261 174.900 -0.074 0.000 1.138 15 G CA 0.368 45.454 45.100 -0.024 0.000 0.793 15 G HN -0.039 nan 8.290 nan 0.000 0.539 16 K N 0.708 121.075 120.400 -0.054 0.000 2.505 16 K HA 0.238 4.558 4.320 0.000 0.000 0.192 16 K C 1.911 178.449 176.600 -0.103 0.000 1.025 16 K CA -0.030 56.226 56.287 -0.052 0.000 1.086 16 K CB 0.541 33.039 32.500 -0.004 0.000 0.840 16 K HN 0.289 nan 8.250 nan 0.000 0.514 17 V N -0.017 119.761 119.914 -0.226 0.000 2.326 17 V HA 0.011 4.132 4.120 0.000 0.000 0.237 17 V C 1.837 177.715 176.094 -0.360 0.000 1.044 17 V CA 1.652 63.725 62.300 -0.378 0.000 1.035 17 V CB -0.809 30.543 31.823 -0.784 0.000 0.675 17 V HN 0.511 nan 8.190 nan 0.000 0.470 18 G N 0.713 109.295 108.800 -0.363 0.000 2.698 18 G HA2 -0.426 3.534 3.960 0.000 0.000 0.337 18 G HA3 -0.426 3.534 3.960 0.000 0.000 0.337 18 G C 1.344 176.109 174.900 -0.224 0.000 1.196 18 G CA 1.268 46.229 45.100 -0.230 0.000 0.965 18 G HN 1.143 nan 8.290 nan 0.000 0.550 19 A N -1.071 121.644 122.820 -0.175 0.000 2.067 19 A HA 0.107 4.428 4.320 0.000 0.000 0.219 19 A C 1.788 179.158 177.584 -0.358 0.000 1.158 19 A CA 1.881 53.779 52.037 -0.232 0.000 0.661 19 A CB -0.494 18.367 19.000 -0.232 0.000 0.801 19 A HN 0.763 nan 8.150 nan 0.000 0.452 20 H N -0.471 118.318 119.070 -0.467 0.000 2.543 20 H HA 0.238 4.794 4.556 0.000 0.000 0.269 20 H C 2.177 176.985 175.328 -0.867 0.000 1.005 20 H CA 0.449 56.057 56.048 -0.733 0.000 1.146 20 H CB -0.048 29.034 29.762 -1.135 0.000 1.353 20 H HN 0.581 nan 8.280 nan 0.000 0.595 21 A N 0.997 123.539 122.820 -0.464 0.000 1.873 21 A HA -0.180 4.140 4.320 0.000 0.000 0.218 21 A C 2.758 180.263 177.584 -0.132 0.000 1.193 21 A CA 1.831 53.684 52.037 -0.308 0.000 0.629 21 A CB -1.141 17.753 19.000 -0.177 0.000 0.826 21 A HN 0.477 nan 8.150 nan 0.000 0.447 22 G N -1.154 107.580 108.800 -0.110 0.000 2.471 22 G HA2 -0.162 3.798 3.960 0.000 0.000 0.219 22 G HA3 -0.162 3.798 3.960 0.000 0.000 0.219 22 G C 1.450 176.344 174.900 -0.010 0.000 1.125 22 G CA 1.052 46.132 45.100 -0.034 0.000 0.775 22 G HN 0.699 nan 8.290 nan 0.000 0.548 23 E N -0.554 119.616 120.200 -0.049 0.000 2.086 23 E HA -0.039 4.312 4.350 0.000 0.000 0.190 23 E C 1.888 178.586 176.600 0.165 0.000 0.975 23 E CA 0.144 56.566 56.400 0.037 0.000 0.813 23 E CB -0.195 29.512 29.700 0.012 0.000 0.768 23 E HN 0.673 nan 8.360 nan 0.000 0.457 24 Y N -0.115 120.130 120.300 -0.092 0.000 2.200 24 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 24 Y C 2.525 178.428 175.900 0.006 0.000 1.137 24 Y CA 0.366 58.408 58.100 -0.096 0.000 1.163 24 Y CB -0.140 38.230 38.460 -0.150 0.000 0.988 24 Y HN 0.220 nan 8.280 nan 0.000 0.518 25 G N -0.158 108.768 108.800 0.210 0.000 2.408 25 G HA2 -0.210 3.751 3.960 0.000 0.000 0.217 25 G HA3 -0.210 3.751 3.960 0.000 0.000 0.217 25 G C 1.791 176.750 174.900 0.098 0.000 1.150 25 G CA 0.841 46.039 45.100 0.162 0.000 0.776 25 G HN 0.432 nan 8.290 nan 0.000 0.542 26 A N 0.407 123.286 122.820 0.098 0.000 1.929 26 A HA 0.073 4.393 4.320 0.000 0.000 0.216 26 A C 2.110 179.743 177.584 0.082 0.000 1.176 26 A CA 1.806 53.898 52.037 0.091 0.000 0.628 26 A CB -0.328 18.726 19.000 0.089 0.000 0.816 26 A HN 0.429 nan 8.150 nan 0.000 0.444 27 E N -0.195 120.061 120.200 0.094 0.000 2.106 27 E HA -0.094 4.256 4.350 0.000 0.000 0.192 27 E C 2.158 178.771 176.600 0.021 0.000 0.984 27 E CA 0.828 57.277 56.400 0.081 0.000 0.806 27 E CB -0.170 29.591 29.700 0.101 0.000 0.750 27 E HN 0.557 nan 8.360 nan 0.000 0.458 28 A N 0.874 123.702 122.820 0.013 0.000 1.930 28 A HA -0.124 4.196 4.320 0.000 0.000 0.217 28 A C 2.139 179.653 177.584 -0.118 0.000 1.175 28 A CA 0.819 52.837 52.037 -0.031 0.000 0.627 28 A CB -0.486 18.521 19.000 0.013 0.000 0.815 28 A HN 0.243 nan 8.150 nan 0.000 0.443 29 L N -0.992 120.143 121.223 -0.147 0.000 2.056 29 L HA -0.166 4.175 4.340 0.000 0.000 0.207 29 L C 2.697 179.240 176.870 -0.546 0.000 1.078 29 L CA 1.709 56.307 54.840 -0.404 0.000 0.749 29 L CB -0.437 41.492 42.059 -0.217 0.000 0.901 29 L HN 0.551 nan 8.230 nan 0.000 0.433 30 E N 0.355 120.482 120.200 -0.123 0.000 2.110 30 E HA -0.223 4.128 4.350 0.000 0.000 0.193 30 E C 2.325 178.921 176.600 -0.006 0.000 0.988 30 E CA 0.991 57.426 56.400 0.059 0.000 0.804 30 E CB 0.149 29.932 29.700 0.140 0.000 0.745 30 E HN 0.372 nan 8.360 nan 0.000 0.458 31 R N -0.073 120.391 120.500 -0.060 0.000 2.120 31 R HA -0.096 4.245 4.340 0.000 0.000 0.234 31 R C 2.451 178.712 176.300 -0.065 0.000 1.123 31 R CA 1.454 57.516 56.100 -0.062 0.000 0.975 31 R CB -0.216 30.044 30.300 -0.066 0.000 0.866 31 R HN 0.298 nan 8.270 nan 0.000 0.446 32 M N -0.134 119.396 119.600 -0.117 0.000 2.123 32 M HA -0.114 4.366 4.480 0.000 0.000 0.263 32 M C 1.177 177.508 176.300 0.052 0.000 1.069 32 M CA 1.686 56.974 55.300 -0.019 0.000 1.133 32 M CB 0.058 32.526 32.600 -0.219 0.000 1.356 32 M HN -0.002 nan 8.290 nan 0.000 0.415 33 F N 0.662 120.671 119.950 0.099 0.000 2.186 33 F HA -0.104 4.423 4.527 0.000 0.000 0.299 33 F C 2.033 177.857 175.800 0.041 0.000 1.090 33 F CA 1.126 59.177 58.000 0.085 0.000 1.307 33 F CB -1.026 38.007 39.000 0.055 0.000 1.019 33 F HN 0.143 nan 8.300 nan 0.000 0.489 34 L N -1.543 119.778 121.223 0.162 0.000 2.270 34 L HA -0.082 4.259 4.340 0.000 0.000 0.210 34 L C 2.225 179.051 176.870 -0.074 0.000 1.104 34 L CA 0.778 55.645 54.840 0.045 0.000 0.804 34 L CB -0.518 41.549 42.059 0.012 0.000 0.937 34 L HN 0.027 nan 8.230 nan 0.000 0.450 35 S N -0.773 114.800 115.700 -0.211 0.000 2.421 35 S HA 0.119 4.589 4.470 0.000 0.000 0.224 35 S C 0.358 174.516 174.600 -0.737 0.000 1.035 35 S CA 0.523 58.373 58.200 -0.583 0.000 0.953 35 S CB 0.143 62.775 63.200 -0.946 0.000 0.810 35 S HN 0.195 nan 8.310 nan 0.000 0.497 36 F N 0.872 120.879 119.950 0.095 0.000 2.564 36 F HA 0.405 4.933 4.527 0.001 0.000 0.361 36 F C -2.456 173.435 175.800 0.151 0.000 1.161 36 F CA -2.117 55.945 58.000 0.104 0.000 1.198 36 F CB 1.261 40.316 39.000 0.091 0.000 1.424 36 F HN -0.058 nan 8.300 nan 0.000 0.517 37 P HA -0.147 nan 4.420 nan 0.000 0.226 37 P C 1.608 179.037 177.300 0.216 0.000 1.146 37 P CA 1.371 64.593 63.100 0.204 0.000 0.773 37 P CB -0.049 31.724 31.700 0.122 0.000 0.772 38 T N -4.380 110.316 114.554 0.237 0.000 2.951 38 T HA -0.130 4.220 4.350 0.000 0.000 0.268 38 T C 1.720 176.595 174.700 0.292 0.000 1.073 38 T CA 1.738 63.965 62.100 0.212 0.000 1.134 38 T CB -1.628 67.355 68.868 0.191 0.000 0.884 38 T HN 0.206 nan 8.240 nan 0.000 0.479 39 T N 0.021 114.807 114.554 0.387 0.000 3.035 39 T HA 0.107 4.457 4.350 0.000 0.000 0.268 39 T C 1.753 176.833 174.700 0.633 0.000 1.109 39 T CA 0.432 62.848 62.100 0.526 0.000 1.119 39 T CB -0.439 68.692 68.868 0.439 0.000 0.900 39 T HN 0.402 nan 8.240 nan 0.000 0.503 40 K N 1.367 122.016 120.400 0.416 0.000 2.362 40 K HA -0.041 4.279 4.320 0.000 0.000 0.200 40 K C 2.450 179.130 176.600 0.133 0.000 1.046 40 K CA 1.501 57.883 56.287 0.158 0.000 0.952 40 K CB -0.298 32.224 32.500 0.036 0.000 0.753 40 K HN 0.670 nan 8.250 nan 0.000 0.466 41 T N -2.439 112.192 114.554 0.128 0.000 3.085 41 T HA -0.068 4.282 4.350 0.000 0.000 0.263 41 T C 1.448 176.053 174.700 -0.158 0.000 1.127 41 T CA 0.536 62.610 62.100 -0.043 0.000 1.103 41 T CB -0.209 68.577 68.868 -0.136 0.000 0.921 41 T HN 0.160 nan 8.240 nan 0.000 0.510 42 Y N 0.192 120.464 120.300 -0.046 0.000 2.523 42 Y HA 0.406 4.956 4.550 -0.000 0.000 0.279 42 Y C 0.358 175.921 175.900 -0.561 0.000 1.139 42 Y CA -0.444 57.475 58.100 -0.301 0.000 1.296 42 Y CB 0.186 38.422 38.460 -0.374 0.000 1.045 42 Y HN 0.247 nan 8.280 nan 0.000 0.538 43 F N 0.518 120.468 119.950 0.001 0.000 2.564 43 F HA 0.328 4.856 4.527 0.001 0.000 0.329 43 F C -1.892 173.873 175.800 -0.058 0.000 1.458 43 F CA -2.044 55.837 58.000 -0.199 0.000 1.117 43 F CB 0.802 39.475 39.000 -0.546 0.000 1.383 43 F HN -0.126 nan 8.300 nan 0.000 0.571 44 P HA -0.166 nan 4.420 nan 0.000 0.220 44 P C 1.196 178.640 177.300 0.239 0.000 1.152 44 P CA 1.440 64.642 63.100 0.170 0.000 0.812 44 P CB -0.083 31.674 31.700 0.094 0.000 0.792 45 H N -1.871 117.284 119.070 0.140 0.000 2.556 45 H HA 0.222 4.778 4.556 0.000 0.000 0.273 45 H C -0.108 175.443 175.328 0.372 0.000 1.030 45 H CA -0.589 55.582 56.048 0.205 0.000 1.156 45 H CB -1.458 28.414 29.762 0.184 0.000 1.326 45 H HN 0.138 nan 8.280 nan 0.000 0.609 46 F N 1.207 121.030 119.950 -0.212 0.000 2.480 46 F HA 0.192 4.719 4.527 0.001 0.000 0.329 46 F C 0.182 175.896 175.800 -0.143 0.000 1.091 46 F CA -1.476 56.388 58.000 -0.227 0.000 0.972 46 F CB 1.741 40.577 39.000 -0.273 0.000 1.150 46 F HN -0.021 nan 8.300 nan 0.000 0.467 47 D N 3.907 124.279 120.400 -0.046 0.000 2.325 47 D HA 0.187 4.827 4.640 0.000 0.000 0.251 47 D C 0.141 176.419 176.300 -0.036 0.000 1.196 47 D CA 0.161 54.134 54.000 -0.045 0.000 0.866 47 D CB 0.848 41.602 40.800 -0.077 0.000 1.101 47 D HN 0.470 nan 8.370 nan 0.000 0.476 48 L N 2.669 123.867 121.223 -0.042 0.000 2.700 48 L HA 0.129 4.469 4.340 0.000 0.000 0.234 48 L C 0.961 177.842 176.870 0.018 0.000 1.156 48 L CA -0.344 54.458 54.840 -0.064 0.000 0.946 48 L CB -0.333 41.587 42.059 -0.233 0.000 1.216 48 L HN 0.301 nan 8.230 nan 0.000 0.493 49 S N -1.941 113.774 115.700 0.024 0.000 2.593 49 S HA 0.063 4.533 4.470 0.000 0.000 0.269 49 S C 0.048 174.709 174.600 0.102 0.000 1.334 49 S CA -0.520 57.715 58.200 0.059 0.000 1.015 49 S CB 0.630 63.849 63.200 0.032 0.000 0.912 49 S HN 0.266 nan 8.310 nan 0.000 0.541 50 H N 0.661 119.748 119.070 0.028 0.000 3.046 50 H HA 0.394 4.950 4.556 0.000 0.000 0.303 50 H C 1.448 176.790 175.328 0.023 0.000 1.002 50 H CA 1.142 57.210 56.048 0.033 0.000 1.460 50 H CB -0.425 29.354 29.762 0.028 0.000 1.493 50 H HN 1.181 nan 8.280 nan 0.000 0.559 51 G N 3.296 111.878 108.800 -0.364 0.000 2.141 51 G HA2 -0.275 3.685 3.960 0.000 0.000 0.231 51 G HA3 -0.275 3.685 3.960 0.000 0.000 0.231 51 G C 0.393 175.213 174.900 -0.134 0.000 0.984 51 G CA 0.268 45.177 45.100 -0.318 0.000 0.660 51 G HN 0.944 nan 8.290 nan 0.000 0.525 52 S N 0.074 115.731 115.700 -0.072 0.000 2.549 52 S HA 0.562 5.032 4.470 0.000 0.000 0.286 52 S C 1.840 176.396 174.600 -0.073 0.000 1.314 52 S CA 0.727 58.891 58.200 -0.061 0.000 1.062 52 S CB 1.220 64.395 63.200 -0.041 0.000 0.865 52 S HN 1.708 nan 8.310 nan 0.000 0.498 53 A N 4.045 126.808 122.820 -0.095 0.000 2.014 53 A HA -0.022 4.298 4.320 0.000 0.000 0.218 53 A C 2.184 179.687 177.584 -0.135 0.000 1.163 53 A CA 1.216 53.195 52.037 -0.097 0.000 0.652 53 A CB -0.527 18.418 19.000 -0.092 0.000 0.808 53 A HN 0.945 nan 8.150 nan 0.000 0.449 54 Q N -0.710 118.945 119.800 -0.242 0.000 2.137 54 Q HA -0.044 4.296 4.340 0.000 0.000 0.198 54 Q C 2.025 177.877 176.000 -0.247 0.000 0.960 54 Q CA 1.342 56.864 55.803 -0.468 0.000 0.847 54 Q CB -0.135 27.995 28.738 -1.013 0.000 0.915 54 Q HN 0.472 nan 8.270 nan 0.000 0.448 55 V N 1.073 120.952 119.914 -0.058 0.000 2.427 55 V HA -0.228 3.893 4.120 0.000 0.000 0.248 55 V C 1.908 178.084 176.094 0.137 0.000 1.051 55 V CA 1.643 64.037 62.300 0.158 0.000 1.048 55 V CB -0.272 31.657 31.823 0.177 0.000 0.666 55 V HN 0.251 nan 8.190 nan 0.000 0.456 56 K N 0.001 120.434 120.400 0.054 0.000 2.155 56 K HA -0.026 4.295 4.320 0.000 0.000 0.203 56 K C 2.178 178.810 176.600 0.053 0.000 1.052 56 K CA 1.145 57.456 56.287 0.042 0.000 0.948 56 K CB -0.386 32.112 32.500 -0.002 0.000 0.728 56 K HN 0.546 nan 8.250 nan 0.000 0.448 57 G N -0.212 108.618 108.800 0.050 0.000 2.396 57 G HA2 -0.250 3.710 3.960 0.000 0.000 0.214 57 G HA3 -0.250 3.710 3.960 0.000 0.000 0.214 57 G C 1.260 176.263 174.900 0.171 0.000 1.166 57 G CA 0.674 45.817 45.100 0.072 0.000 0.793 57 G HN 0.279 nan 8.290 nan 0.000 0.533 58 H N 0.761 119.914 119.070 0.138 0.000 2.428 58 H HA 0.050 4.606 4.556 0.000 0.000 0.296 58 H C 2.664 178.099 175.328 0.178 0.000 1.062 58 H CA 1.465 57.657 56.048 0.239 0.000 1.350 58 H CB -0.425 29.596 29.762 0.432 0.000 1.403 58 H HN 0.240 nan 8.280 nan 0.000 0.533 59 G N 0.075 108.970 108.800 0.159 0.000 2.432 59 G HA2 -0.307 3.654 3.960 0.000 0.000 0.219 59 G HA3 -0.307 3.654 3.960 0.000 0.000 0.219 59 G C 1.763 176.699 174.900 0.061 0.000 1.135 59 G CA 1.054 46.203 45.100 0.082 0.000 0.767 59 G HN 0.333 nan 8.290 nan 0.000 0.550 60 K N 0.880 121.316 120.400 0.060 0.000 2.062 60 K HA 0.063 4.383 4.320 0.000 0.000 0.205 60 K C 2.392 179.028 176.600 0.059 0.000 1.051 60 K CA 1.220 57.538 56.287 0.053 0.000 0.941 60 K CB -0.276 32.250 32.500 0.042 0.000 0.719 60 K HN 0.242 nan 8.250 nan 0.000 0.440 61 K N -0.170 120.255 120.400 0.040 0.000 2.057 61 K HA -0.087 4.233 4.320 0.000 0.000 0.207 61 K C 1.977 178.581 176.600 0.007 0.000 1.049 61 K CA 1.469 57.774 56.287 0.031 0.000 0.931 61 K CB -0.209 32.313 32.500 0.037 0.000 0.714 61 K HN -0.051 nan 8.250 nan 0.000 0.440 62 V N 1.381 121.256 119.914 -0.066 0.000 2.295 62 V HA -0.263 3.857 4.120 0.000 0.000 0.246 62 V C 2.351 178.505 176.094 0.101 0.000 1.049 62 V CA 2.121 64.409 62.300 -0.021 0.000 1.024 62 V CB -0.643 31.145 31.823 -0.057 0.000 0.648 62 V HN 0.377 nan 8.190 nan 0.000 0.447 63 A N -0.370 122.554 122.820 0.173 0.000 1.930 63 A HA -0.216 4.104 4.320 0.000 0.000 0.217 63 A C 1.965 179.769 177.584 0.366 0.000 1.175 63 A CA 1.839 54.093 52.037 0.362 0.000 0.627 63 A CB -0.542 18.646 19.000 0.312 0.000 0.815 63 A HN 0.536 nan 8.150 nan 0.000 0.443 64 D N 0.070 120.598 120.400 0.213 0.000 2.178 64 D HA 0.005 4.645 4.640 0.000 0.000 0.202 64 D C 2.150 178.550 176.300 0.167 0.000 0.974 64 D CA 1.319 55.429 54.000 0.183 0.000 0.841 64 D CB -0.288 40.584 40.800 0.119 0.000 0.953 64 D HN 0.428 nan 8.370 nan 0.000 0.478 65 A N 0.467 123.366 122.820 0.131 0.000 1.929 65 A HA -0.050 4.270 4.320 0.000 0.000 0.216 65 A C 2.301 179.936 177.584 0.085 0.000 1.176 65 A CA 0.651 52.744 52.037 0.094 0.000 0.628 65 A CB -0.604 18.437 19.000 0.069 0.000 0.816 65 A HN 0.192 nan 8.150 nan 0.000 0.444 66 L N -0.617 120.652 121.223 0.078 0.000 2.217 66 L HA -0.103 4.237 4.340 0.000 0.000 0.211 66 L C 2.552 179.384 176.870 -0.063 0.000 1.107 66 L CA 1.458 56.277 54.840 -0.035 0.000 0.783 66 L CB -0.605 41.292 42.059 -0.271 0.000 0.919 66 L HN 0.331 nan 8.230 nan 0.000 0.442 67 T N -1.173 113.494 114.554 0.187 0.000 2.857 67 T HA -0.158 4.192 4.350 0.000 0.000 0.266 67 T C 1.735 176.554 174.700 0.197 0.000 1.048 67 T CA 1.168 63.466 62.100 0.329 0.000 1.139 67 T CB -0.249 68.892 68.868 0.455 0.000 0.874 67 T HN 0.365 nan 8.240 nan 0.000 0.455 68 N N 0.842 119.649 118.700 0.178 0.000 2.331 68 N HA -0.038 4.703 4.740 0.000 0.000 0.180 68 N C 1.984 177.619 175.510 0.208 0.000 1.019 68 N CA 0.875 54.039 53.050 0.189 0.000 0.881 68 N CB -0.047 38.514 38.487 0.123 0.000 0.972 68 N HN 0.369 nan 8.380 nan 0.000 0.435 69 A N 0.380 123.302 122.820 0.170 0.000 1.970 69 A HA 0.020 4.340 4.320 0.000 0.000 0.216 69 A C 2.261 180.016 177.584 0.285 0.000 1.170 69 A CA 0.620 52.786 52.037 0.214 0.000 0.645 69 A CB -0.318 18.795 19.000 0.190 0.000 0.816 69 A HN 0.173 nan 8.150 nan 0.000 0.447 70 V N -0.242 119.754 119.914 0.136 0.000 2.548 70 V HA -0.153 3.967 4.120 0.000 0.000 0.249 70 V C 2.965 179.073 176.094 0.023 0.000 1.055 70 V CA 1.579 63.841 62.300 -0.062 0.000 1.065 70 V CB -0.950 30.726 31.823 -0.244 0.000 0.681 70 V HN 0.587 nan 8.190 nan 0.000 0.462 71 A N -0.155 122.715 122.820 0.084 0.000 1.858 71 A HA -0.183 4.137 4.320 0.000 0.000 0.216 71 A C 1.473 178.996 177.584 -0.100 0.000 1.190 71 A CA 1.550 53.595 52.037 0.014 0.000 0.617 71 A CB -0.595 18.464 19.000 0.099 0.000 0.827 71 A HN 0.686 nan 8.150 nan 0.000 0.443 72 H N -1.216 117.885 119.070 0.052 0.000 2.498 72 H HA 0.377 4.933 4.556 0.000 0.000 0.239 72 H C 0.892 176.254 175.328 0.057 0.000 1.586 72 H CA 0.130 56.205 56.048 0.046 0.000 1.164 72 H CB 0.537 30.324 29.762 0.041 0.000 1.597 72 H HN 0.147 nan 8.280 nan 0.000 0.516 73 V N 0.065 120.055 119.914 0.126 0.000 2.626 73 V HA -0.171 3.949 4.120 0.000 0.000 0.252 73 V C 0.996 177.145 176.094 0.093 0.000 1.067 73 V CA 1.861 64.239 62.300 0.130 0.000 1.081 73 V CB 0.158 32.043 31.823 0.104 0.000 0.686 73 V HN 0.571 nan 8.190 nan 0.000 0.468 74 D N -0.494 119.946 120.400 0.068 0.000 2.348 74 D HA 0.058 4.699 4.640 0.000 0.000 0.211 74 D C 0.564 176.895 176.300 0.052 0.000 0.998 74 D CA 0.659 54.688 54.000 0.048 0.000 0.873 74 D CB 0.246 41.063 40.800 0.029 0.000 0.925 74 D HN 0.481 nan 8.370 nan 0.000 0.524 75 D N -0.222 120.227 120.400 0.080 0.000 2.945 75 D HA 0.179 4.819 4.640 0.000 0.000 0.369 75 D C 1.199 177.544 176.300 0.076 0.000 1.294 75 D CA -0.130 53.913 54.000 0.073 0.000 0.778 75 D CB 0.044 40.897 40.800 0.088 0.000 1.188 75 D HN -0.161 nan 8.370 nan 0.000 0.479 76 M N 0.021 119.658 119.600 0.061 0.000 2.159 76 M HA -0.014 4.467 4.480 0.000 0.000 0.263 76 M C -0.863 175.446 176.300 0.015 0.000 1.063 76 M CA 1.519 56.843 55.300 0.041 0.000 1.110 76 M CB -0.705 31.905 32.600 0.017 0.000 1.374 76 M HN 0.098 nan 8.290 nan 0.000 0.411 77 P HA -0.141 nan 4.420 nan 0.000 0.218 77 P C 0.900 178.211 177.300 0.018 0.000 1.149 77 P CA 1.163 64.280 63.100 0.028 0.000 0.817 77 P CB -0.282 31.430 31.700 0.021 0.000 0.785 78 N N -0.566 118.132 118.700 -0.004 0.000 2.251 78 N HA -0.068 4.672 4.740 0.000 0.000 0.181 78 N C 1.597 177.085 175.510 -0.038 0.000 1.019 78 N CA 0.932 53.969 53.050 -0.022 0.000 0.862 78 N CB -0.107 38.367 38.487 -0.021 0.000 0.992 78 N HN -0.050 nan 8.380 nan 0.000 0.429 79 A N 1.191 123.976 122.820 -0.058 0.000 1.930 79 A HA 0.035 4.355 4.320 0.000 0.000 0.217 79 A C 1.760 179.304 177.584 -0.067 0.000 1.175 79 A CA 0.758 52.713 52.037 -0.136 0.000 0.627 79 A CB -0.275 18.608 19.000 -0.196 0.000 0.815 79 A HN 0.331 nan 8.150 nan 0.000 0.443 80 L N -0.667 120.545 121.223 -0.018 0.000 2.872 80 L HA 0.174 4.514 4.340 0.000 0.000 0.245 80 L C 1.940 178.836 176.870 0.043 0.000 1.211 80 L CA 0.125 54.970 54.840 0.009 0.000 1.013 80 L CB 0.087 42.142 42.059 -0.008 0.000 1.326 80 L HN 0.321 nan 8.230 nan 0.000 0.525 81 S N 0.984 116.712 115.700 0.047 0.000 2.383 81 S HA -0.196 4.274 4.470 0.000 0.000 0.229 81 S C 2.150 176.811 174.600 0.101 0.000 1.030 81 S CA 1.743 59.998 58.200 0.092 0.000 1.002 81 S CB 0.186 63.417 63.200 0.051 0.000 0.829 81 S HN 0.580 nan 8.310 nan 0.000 0.467 82 A N 0.739 123.602 122.820 0.072 0.000 1.929 82 A HA 0.182 4.502 4.320 0.000 0.000 0.216 82 A C 2.121 179.769 177.584 0.107 0.000 1.176 82 A CA 0.799 52.882 52.037 0.077 0.000 0.628 82 A CB -0.543 18.493 19.000 0.060 0.000 0.816 82 A HN 0.539 nan 8.150 nan 0.000 0.444 83 L N -0.274 121.023 121.223 0.124 0.000 2.217 83 L HA -0.103 4.237 4.340 0.000 0.000 0.211 83 L C 2.577 179.607 176.870 0.267 0.000 1.107 83 L CA 1.207 56.174 54.840 0.211 0.000 0.783 83 L CB -0.191 41.965 42.059 0.161 0.000 0.919 83 L HN 0.365 nan 8.230 nan 0.000 0.442 84 S N -0.525 115.255 115.700 0.134 0.000 2.371 84 S HA -0.135 4.335 4.470 0.000 0.000 0.224 84 S C 1.402 176.038 174.600 0.059 0.000 1.029 84 S CA 0.954 59.192 58.200 0.063 0.000 0.978 84 S CB -0.133 63.077 63.200 0.017 0.000 0.833 84 S HN 0.440 nan 8.310 nan 0.000 0.466 85 D N 1.475 121.918 120.400 0.072 0.000 2.178 85 D HA -0.021 4.619 4.640 0.000 0.000 0.202 85 D C 1.853 178.209 176.300 0.093 0.000 0.974 85 D CA 0.385 54.419 54.000 0.057 0.000 0.841 85 D CB -0.230 40.600 40.800 0.049 0.000 0.953 85 D HN 0.221 nan 8.370 nan 0.000 0.478 86 L N 0.476 121.760 121.223 0.102 0.000 2.044 86 L HA -0.134 4.206 4.340 0.000 0.000 0.205 86 L C 1.789 178.639 176.870 -0.033 0.000 1.075 86 L CA 1.844 56.705 54.840 0.035 0.000 0.747 86 L CB -0.545 41.529 42.059 0.025 0.000 0.903 86 L HN 0.016 nan 8.230 nan 0.000 0.435 87 H N -0.404 118.722 119.070 0.093 0.000 2.403 87 H HA 0.095 4.651 4.556 0.000 0.000 0.298 87 H C 2.141 177.533 175.328 0.106 0.000 1.059 87 H CA 1.456 57.583 56.048 0.131 0.000 1.363 87 H CB 0.088 30.008 29.762 0.263 0.000 1.410 87 H HN 0.463 nan 8.280 nan 0.000 0.528 88 A N -0.187 122.733 122.820 0.166 0.000 1.850 88 A HA -0.090 4.231 4.320 0.000 0.000 0.212 88 A C 1.931 179.554 177.584 0.065 0.000 1.208 88 A CA 1.080 53.165 52.037 0.080 0.000 0.609 88 A CB -0.433 18.562 19.000 -0.008 0.000 0.860 88 A HN 0.439 nan 8.150 nan 0.000 0.448 89 H N -1.083 117.974 119.070 -0.021 0.000 2.384 89 H HA 0.048 4.604 4.556 -0.001 0.000 0.300 89 H C 2.031 177.352 175.328 -0.012 0.000 1.057 89 H CA 1.417 57.453 56.048 -0.020 0.000 1.370 89 H CB 0.224 29.973 29.762 -0.022 0.000 1.417 89 H HN 0.323 nan 8.280 nan 0.000 0.527 90 K N 0.829 121.279 120.400 0.084 0.000 2.029 90 K HA -0.003 4.318 4.320 0.000 0.000 0.205 90 K C 2.171 178.759 176.600 -0.020 0.000 1.042 90 K CA 0.442 56.742 56.287 0.021 0.000 0.949 90 K CB 0.051 32.560 32.500 0.014 0.000 0.740 90 K HN 0.173 nan 8.250 nan 0.000 0.442 91 L N 0.391 121.598 121.223 -0.027 0.000 2.418 91 L HA 0.094 4.434 4.340 0.000 0.000 0.218 91 L C 0.354 177.259 176.870 0.057 0.000 1.125 91 L CA 0.204 55.031 54.840 -0.022 0.000 0.835 91 L CB -0.092 41.918 42.059 -0.081 0.000 0.953 91 L HN 0.208 nan 8.230 nan 0.000 0.454 92 R N 0.200 120.734 120.500 0.057 0.000 3.264 92 R HA -0.135 4.205 4.340 0.000 0.000 0.251 92 R C -0.589 175.825 176.300 0.189 0.000 0.971 92 R CA -0.158 55.988 56.100 0.076 0.000 0.658 92 R CB -2.007 28.299 30.300 0.011 0.000 1.095 92 R HN 0.072 nan 8.270 nan 0.000 0.443 93 V N 0.788 120.832 119.914 0.217 0.000 2.637 93 V HA 0.016 4.136 4.120 0.000 0.000 0.296 93 V C 1.100 177.324 176.094 0.216 0.000 1.046 93 V CA -0.206 62.210 62.300 0.193 0.000 1.066 93 V CB 1.198 33.051 31.823 0.050 0.000 0.968 93 V HN 0.195 nan 8.190 nan 0.000 0.483 94 D N 5.892 126.405 120.400 0.187 0.000 2.383 94 D HA 0.125 4.765 4.640 0.000 0.000 0.252 94 D C -1.595 174.818 176.300 0.189 0.000 1.166 94 D CA -1.649 52.448 54.000 0.162 0.000 0.879 94 D CB 1.967 42.868 40.800 0.168 0.000 1.164 94 D HN 0.252 nan 8.370 nan 0.000 0.462 95 P HA -0.143 nan 4.420 nan 0.000 0.220 95 P C 1.380 178.774 177.300 0.157 0.000 1.144 95 P CA 0.546 63.748 63.100 0.170 0.000 0.800 95 P CB 0.400 32.117 31.700 0.027 0.000 0.772 96 V N -0.622 119.340 119.914 0.080 0.000 2.453 96 V HA -0.215 3.906 4.120 0.000 0.000 0.247 96 V C 1.762 177.834 176.094 -0.036 0.000 1.048 96 V CA 1.844 64.149 62.300 0.009 0.000 1.049 96 V CB -1.450 30.363 31.823 -0.017 0.000 0.672 96 V HN 0.184 nan 8.190 nan 0.000 0.457 97 N N -0.144 118.528 118.700 -0.048 0.000 2.364 97 N HA -0.133 4.607 4.740 0.000 0.000 0.183 97 N C 1.570 176.924 175.510 -0.260 0.000 1.022 97 N CA 1.144 54.076 53.050 -0.195 0.000 0.883 97 N CB -0.217 38.072 38.487 -0.329 0.000 0.965 97 N HN 0.429 nan 8.380 nan 0.000 0.438 98 F N 1.063 120.937 119.950 -0.127 0.000 2.367 98 F HA 0.088 4.615 4.527 0.001 0.000 0.298 98 F C 2.015 177.754 175.800 -0.101 0.000 1.094 98 F CA 0.701 58.631 58.000 -0.117 0.000 1.409 98 F CB 0.129 39.055 39.000 -0.124 0.000 1.064 98 F HN -0.105 nan 8.300 nan 0.000 0.528 99 K N 0.073 120.514 120.400 0.068 0.000 2.228 99 K HA 0.000 4.321 4.320 0.000 0.000 0.202 99 K C 1.829 178.408 176.600 -0.035 0.000 1.051 99 K CA 0.854 57.147 56.287 0.011 0.000 0.960 99 K CB -0.109 32.375 32.500 -0.026 0.000 0.743 99 K HN 0.296 nan 8.250 nan 0.000 0.458 100 L N 0.321 121.454 121.223 -0.149 0.000 2.179 100 L HA -0.082 4.259 4.340 0.000 0.000 0.208 100 L C 2.184 179.036 176.870 -0.030 0.000 1.096 100 L CA 0.285 54.960 54.840 -0.274 0.000 0.779 100 L CB -0.230 41.434 42.059 -0.660 0.000 0.922 100 L HN 0.119 nan 8.230 nan 0.000 0.443 101 L N -0.814 120.375 121.223 -0.056 0.000 2.131 101 L HA -0.015 4.325 4.340 0.000 0.000 0.206 101 L C 2.493 179.375 176.870 0.020 0.000 1.087 101 L CA 1.519 56.336 54.840 -0.038 0.000 0.767 101 L CB -0.392 41.596 42.059 -0.119 0.000 0.917 101 L HN 0.021 nan 8.230 nan 0.000 0.441 102 S N -1.179 114.550 115.700 0.048 0.000 2.382 102 S HA -0.249 4.222 4.470 0.000 0.000 0.228 102 S C 1.918 176.595 174.600 0.129 0.000 1.027 102 S CA 1.423 59.672 58.200 0.081 0.000 0.991 102 S CB -0.540 62.706 63.200 0.078 0.000 0.823 102 S HN 0.751 nan 8.310 nan 0.000 0.469 103 H N 0.626 119.737 119.070 0.069 0.000 2.326 103 H HA -0.015 4.542 4.556 0.000 0.000 0.301 103 H C 2.087 177.478 175.328 0.104 0.000 1.081 103 H CA 1.710 57.822 56.048 0.107 0.000 1.334 103 H CB -0.819 29.011 29.762 0.113 0.000 1.385 103 H HN 0.350 nan 8.280 nan 0.000 0.504 104 C N 0.177 119.419 119.300 -0.098 0.000 2.422 104 C HA -0.030 4.430 4.460 0.000 0.000 0.279 104 C C 2.948 177.873 174.990 -0.107 0.000 1.305 104 C CA 0.781 59.713 59.018 -0.144 0.000 1.757 104 C CB -1.151 26.582 27.740 -0.012 0.000 1.962 104 C HN 0.553 nan 8.230 nan 0.000 0.499 105 L N -0.054 121.156 121.223 -0.023 0.000 2.141 105 L HA -0.101 4.239 4.340 0.000 0.000 0.209 105 L C 2.465 179.357 176.870 0.037 0.000 1.094 105 L CA 1.196 56.062 54.840 0.045 0.000 0.763 105 L CB -0.363 41.758 42.059 0.103 0.000 0.908 105 L HN 0.377 nan 8.230 nan 0.000 0.437 106 L N -1.505 119.730 121.223 0.019 0.000 2.109 106 L HA -0.136 4.205 4.340 0.000 0.000 0.207 106 L C 2.421 179.136 176.870 -0.258 0.000 1.086 106 L CA 0.526 55.392 54.840 0.043 0.000 0.760 106 L CB -0.313 41.873 42.059 0.211 0.000 0.910 106 L HN 0.038 nan 8.230 nan 0.000 0.437 107 V N -0.545 119.192 119.914 -0.296 0.000 2.358 107 V HA -0.262 3.858 4.120 0.000 0.000 0.246 107 V C 2.537 178.436 176.094 -0.325 0.000 1.047 107 V CA 2.292 64.384 62.300 -0.347 0.000 1.035 107 V CB -0.750 30.869 31.823 -0.339 0.000 0.658 107 V HN 0.470 nan 8.190 nan 0.000 0.452 108 T N 0.426 114.839 114.554 -0.235 0.000 2.708 108 T HA -0.127 4.223 4.350 0.000 0.000 0.266 108 T C 1.900 176.426 174.700 -0.289 0.000 1.037 108 T CA 1.470 63.453 62.100 -0.194 0.000 1.146 108 T CB -0.311 68.484 68.868 -0.122 0.000 0.865 108 T HN 0.282 nan 8.240 nan 0.000 0.435 109 L N 0.531 121.583 121.223 -0.285 0.000 2.201 109 L HA -0.035 4.306 4.340 0.000 0.000 0.212 109 L C 2.884 179.441 176.870 -0.522 0.000 1.105 109 L CA 0.902 55.576 54.840 -0.277 0.000 0.775 109 L CB -0.498 41.569 42.059 0.014 0.000 0.913 109 L HN 0.264 nan 8.230 nan 0.000 0.440 110 A N -0.323 121.948 122.820 -0.916 0.000 1.930 110 A HA 0.000 4.320 4.320 0.000 0.000 0.215 110 A C 2.447 179.726 177.584 -0.509 0.000 1.176 110 A CA 1.220 52.602 52.037 -1.092 0.000 0.632 110 A CB -0.475 17.776 19.000 -1.249 0.000 0.819 110 A HN 0.347 nan 8.150 nan 0.000 0.445 111 A N -1.826 120.741 122.820 -0.422 0.000 2.066 111 A HA -0.075 4.245 4.320 0.000 0.000 0.218 111 A C 1.931 179.242 177.584 -0.455 0.000 1.157 111 A CA 1.353 53.168 52.037 -0.370 0.000 0.670 111 A CB -0.573 18.222 19.000 -0.341 0.000 0.804 111 A HN 0.662 nan 8.150 nan 0.000 0.453 112 H N -1.767 117.090 119.070 -0.356 0.000 2.681 112 H HA 0.327 4.883 4.556 0.000 0.000 0.268 112 H C -0.233 174.972 175.328 -0.206 0.000 0.967 112 H CA 0.376 56.228 56.048 -0.326 0.000 1.233 112 H CB 0.481 29.864 29.762 -0.632 0.000 1.445 112 H HN 0.291 nan 8.280 nan 0.000 0.494 113 L N 2.159 123.335 121.223 -0.078 0.000 2.495 113 L HA 0.261 4.601 4.340 0.000 0.000 0.248 113 L C -2.101 174.781 176.870 0.019 0.000 1.229 113 L CA -1.399 53.437 54.840 -0.006 0.000 0.942 113 L CB 1.911 43.998 42.059 0.047 0.000 1.242 113 L HN -0.106 nan 8.230 nan 0.000 0.484 114 P HA -0.065 nan 4.420 nan 0.000 0.223 114 P C 1.410 178.752 177.300 0.070 0.000 1.151 114 P CA 0.657 63.774 63.100 0.028 0.000 0.787 114 P CB 0.483 32.175 31.700 -0.013 0.000 0.788 115 A N -0.436 122.418 122.820 0.056 0.000 1.975 115 A HA -0.071 4.249 4.320 0.000 0.000 0.215 115 A C 1.950 179.577 177.584 0.072 0.000 1.170 115 A CA 1.186 53.255 52.037 0.053 0.000 0.656 115 A CB -0.647 18.373 19.000 0.033 0.000 0.821 115 A HN 0.034 nan 8.150 nan 0.000 0.449 116 E N -1.249 119.010 120.200 0.099 0.000 2.250 116 E HA 0.122 4.473 4.350 0.000 0.000 0.192 116 E C 0.089 176.789 176.600 0.166 0.000 0.986 116 E CA 0.146 56.616 56.400 0.116 0.000 0.849 116 E CB -0.137 29.636 29.700 0.122 0.000 0.797 116 E HN 0.491 nan 8.360 nan 0.000 0.482 117 F N 2.518 122.474 119.950 0.010 0.000 2.666 117 F HA 0.089 4.616 4.527 0.000 0.000 0.362 117 F C 0.374 176.188 175.800 0.023 0.000 1.190 117 F CA -0.293 57.712 58.000 0.008 0.000 1.328 117 F CB -0.571 38.407 39.000 -0.036 0.000 1.682 117 F HN -0.190 nan 8.300 nan 0.000 0.623 118 T N -0.160 114.378 114.554 -0.027 0.000 2.849 118 T HA 0.263 4.613 4.350 0.000 0.000 0.284 118 T C -1.597 173.038 174.700 -0.107 0.000 1.004 118 T CA -1.749 60.334 62.100 -0.028 0.000 1.021 118 T CB 1.382 70.244 68.868 -0.011 0.000 1.013 118 T HN 0.051 nan 8.240 nan 0.000 0.527 119 P HA -0.007 nan 4.420 nan 0.000 0.218 119 P C 1.542 178.794 177.300 -0.079 0.000 1.148 119 P CA 1.260 64.339 63.100 -0.035 0.000 0.822 119 P CB -0.242 31.455 31.700 -0.004 0.000 0.784 120 A N -0.818 121.962 122.820 -0.068 0.000 1.930 120 A HA -0.115 4.205 4.320 0.000 0.000 0.217 120 A C 2.225 179.763 177.584 -0.077 0.000 1.175 120 A CA 1.558 53.558 52.037 -0.062 0.000 0.627 120 A CB -1.492 17.485 19.000 -0.038 0.000 0.815 120 A HN 0.042 nan 8.150 nan 0.000 0.443 121 V N -0.656 119.195 119.914 -0.106 0.000 2.591 121 V HA -0.208 3.912 4.120 0.000 0.000 0.249 121 V C 2.312 178.293 176.094 -0.188 0.000 1.053 121 V CA 1.890 64.122 62.300 -0.113 0.000 1.068 121 V CB -1.040 30.733 31.823 -0.085 0.000 0.689 121 V HN 0.836 nan 8.190 nan 0.000 0.462 122 H N 0.516 119.275 119.070 -0.519 0.000 2.353 122 H HA -0.152 4.404 4.556 0.000 0.000 0.300 122 H C 2.278 177.472 175.328 -0.224 0.000 1.090 122 H CA 1.310 56.968 56.048 -0.649 0.000 1.327 122 H CB 0.183 29.515 29.762 -0.717 0.000 1.383 122 H HN 0.415 nan 8.280 nan 0.000 0.508 123 A N 0.179 122.912 122.820 -0.145 0.000 1.902 123 A HA -0.161 4.160 4.320 0.000 0.000 0.217 123 A C 2.569 180.129 177.584 -0.039 0.000 1.181 123 A CA 1.784 53.742 52.037 -0.131 0.000 0.623 123 A CB -0.639 18.293 19.000 -0.114 0.000 0.818 123 A HN 0.487 nan 8.150 nan 0.000 0.443 124 S N -0.158 115.532 115.700 -0.017 0.000 2.371 124 S HA -0.024 4.446 4.470 0.000 0.000 0.224 124 S C 1.803 176.459 174.600 0.093 0.000 1.029 124 S CA 1.318 59.534 58.200 0.026 0.000 0.978 124 S CB -0.409 62.796 63.200 0.008 0.000 0.833 124 S HN 0.493 nan 8.310 nan 0.000 0.466 125 L N 1.556 122.844 121.223 0.109 0.000 2.141 125 L HA -0.100 4.240 4.340 0.000 0.000 0.209 125 L C 2.484 179.495 176.870 0.235 0.000 1.094 125 L CA 1.170 56.136 54.840 0.210 0.000 0.763 125 L CB -0.477 41.724 42.059 0.236 0.000 0.908 125 L HN 0.371 nan 8.230 nan 0.000 0.437 126 D N 0.458 120.963 120.400 0.174 0.000 2.144 126 D HA -0.208 4.432 4.640 0.000 0.000 0.200 126 D C 2.064 178.411 176.300 0.079 0.000 0.978 126 D CA 1.187 55.270 54.000 0.138 0.000 0.833 126 D CB 0.275 41.129 40.800 0.090 0.000 0.961 126 D HN 0.246 nan 8.370 nan 0.000 0.470 127 K N -0.620 119.823 120.400 0.071 0.000 2.103 127 K HA -0.118 4.202 4.320 0.000 0.000 0.204 127 K C 2.118 178.750 176.600 0.054 0.000 1.052 127 K CA 0.598 56.912 56.287 0.045 0.000 0.945 127 K CB -0.214 32.310 32.500 0.041 0.000 0.722 127 K HN 0.108 nan 8.250 nan 0.000 0.443 128 F N 1.652 121.589 119.950 -0.022 0.000 2.075 128 F HA -0.155 4.372 4.527 0.001 0.000 0.297 128 F C 1.628 177.397 175.800 -0.052 0.000 1.113 128 F CA 1.360 59.334 58.000 -0.042 0.000 1.218 128 F CB -0.341 38.627 39.000 -0.054 0.000 0.984 128 F HN -0.108 nan 8.300 nan 0.000 0.472 129 L N 0.097 121.183 121.223 -0.229 0.000 2.131 129 L HA -0.170 4.170 4.340 0.000 0.000 0.210 129 L C 2.749 179.482 176.870 -0.228 0.000 1.092 129 L CA 1.087 55.752 54.840 -0.293 0.000 0.759 129 L CB -1.133 40.910 42.059 -0.026 0.000 0.903 129 L HN 0.306 nan 8.230 nan 0.000 0.435 130 A N -0.924 121.814 122.820 -0.136 0.000 1.968 130 A HA -0.134 4.186 4.320 0.000 0.000 0.217 130 A C 2.486 179.971 177.584 -0.165 0.000 1.169 130 A CA 1.755 53.726 52.037 -0.110 0.000 0.638 130 A CB -0.375 18.591 19.000 -0.057 0.000 0.812 130 A HN 0.352 nan 8.150 nan 0.000 0.446 131 S N -0.470 115.110 115.700 -0.201 0.000 2.387 131 S HA -0.080 4.390 4.470 0.000 0.000 0.226 131 S C 1.845 176.283 174.600 -0.270 0.000 1.026 131 S CA 1.257 59.338 58.200 -0.198 0.000 0.972 131 S CB -0.264 62.843 63.200 -0.154 0.000 0.814 131 S HN 0.333 nan 8.310 nan 0.000 0.477 132 V N 1.693 121.359 119.914 -0.413 0.000 2.358 132 V HA -0.122 3.998 4.120 0.000 0.000 0.246 132 V C 2.383 178.277 176.094 -0.332 0.000 1.047 132 V CA 1.726 63.783 62.300 -0.405 0.000 1.035 132 V CB -0.838 30.646 31.823 -0.564 0.000 0.658 132 V HN 0.416 nan 8.190 nan 0.000 0.452 133 S N -0.170 115.341 115.700 -0.315 0.000 2.368 133 S HA -0.210 4.260 4.470 0.000 0.000 0.225 133 S C 2.086 176.383 174.600 -0.506 0.000 1.030 133 S CA 1.975 59.919 58.200 -0.427 0.000 0.999 133 S CB -0.451 62.619 63.200 -0.217 0.000 0.844 133 S HN 0.680 nan 8.310 nan 0.000 0.459 134 T N 1.951 116.317 114.554 -0.313 0.000 2.746 134 T HA -0.056 4.294 4.350 0.000 0.000 0.267 134 T C 1.899 176.459 174.700 -0.233 0.000 1.039 134 T CA 1.192 63.148 62.100 -0.240 0.000 1.142 134 T CB -0.373 68.402 68.868 -0.154 0.000 0.866 134 T HN 0.187 nan 8.240 nan 0.000 0.444 135 V N 1.322 121.104 119.914 -0.220 0.000 2.453 135 V HA 0.000 4.120 4.120 0.000 0.000 0.247 135 V C 2.262 178.234 176.094 -0.203 0.000 1.048 135 V CA 1.256 63.463 62.300 -0.155 0.000 1.049 135 V CB -0.499 31.257 31.823 -0.113 0.000 0.672 135 V HN 0.467 nan 8.190 nan 0.000 0.457 136 L N 0.479 121.500 121.223 -0.337 0.000 2.552 136 L HA -0.021 4.319 4.340 0.000 0.000 0.227 136 L C 2.201 178.817 176.870 -0.423 0.000 1.146 136 L CA 1.431 56.052 54.840 -0.365 0.000 0.858 136 L CB -0.684 41.102 42.059 -0.455 0.000 0.969 136 L HN 0.544 nan 8.230 nan 0.000 0.451 137 T N -5.774 108.490 114.554 -0.483 0.000 3.040 137 T HA 0.119 4.470 4.350 0.000 0.000 0.250 137 T C 0.875 175.432 174.700 -0.238 0.000 1.058 137 T CA -0.233 61.650 62.100 -0.362 0.000 0.988 137 T CB 0.146 68.778 68.868 -0.393 0.000 0.993 137 T HN -0.004 nan 8.240 nan 0.000 0.519 138 S N 3.188 118.734 115.700 -0.256 0.000 2.465 138 S HA 0.280 4.751 4.470 0.000 0.000 0.280 138 S C -0.009 174.271 174.600 -0.534 0.000 1.232 138 S CA -0.612 57.415 58.200 -0.289 0.000 1.066 138 S CB 0.115 63.205 63.200 -0.184 0.000 0.929 138 S HN 0.571 nan 8.310 nan 0.000 0.494 139 K N 2.787 122.936 120.400 -0.419 0.000 2.483 139 K HA 0.354 4.674 4.320 0.000 0.000 0.256 139 K C -1.636 174.785 176.600 -0.298 0.000 0.961 139 K CA -0.748 55.307 56.287 -0.388 0.000 0.873 139 K CB 0.741 33.213 32.500 -0.047 0.000 1.107 139 K HN 0.547 nan 8.250 nan 0.000 0.432 140 Y N 1.459 121.766 120.300 0.011 0.000 2.587 140 Y HA 0.379 4.928 4.550 -0.001 0.000 0.328 140 Y C 0.443 176.304 175.900 -0.065 0.000 0.980 140 Y CA -1.487 56.603 58.100 -0.016 0.000 1.272 140 Y CB 0.369 38.811 38.460 -0.031 0.000 1.094 140 Y HN 0.274 nan 8.280 nan 0.000 0.503 141 R N 0.000 120.558 120.500 0.097 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.129 56.100 0.049 0.000 0.921 141 R CB 0.000 30.375 30.300 0.124 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535