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 1xy0_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 3.607 124.849 121.223 0.032 0.000 2.360 2 L HA 0.635 4.980 4.340 0.007 0.000 0.276 2 L C 1.315 178.200 176.870 0.026 0.000 1.121 2 L CA -0.346 54.521 54.840 0.044 0.000 0.845 2 L CB 1.291 43.397 42.059 0.078 0.000 1.143 2 L HN 1.030 nan 8.230 nan 0.000 0.452 3 S N 3.276 118.987 115.700 0.019 0.000 2.645 3 S HA 0.379 4.853 4.470 0.007 0.000 0.266 3 S C -1.853 172.751 174.600 0.006 0.000 1.258 3 S CA -1.213 56.992 58.200 0.009 0.000 0.990 3 S CB 1.339 64.542 63.200 0.005 0.000 0.967 3 S HN 0.388 nan 8.310 nan 0.000 0.556 4 P HA -0.012 nan 4.420 nan 0.000 0.216 4 P C 1.542 178.838 177.300 -0.005 0.000 1.150 4 P CA 1.871 64.970 63.100 -0.002 0.000 0.837 4 P CB -0.278 31.421 31.700 -0.002 0.000 0.786 5 A N -0.004 122.813 122.820 -0.005 0.000 1.902 5 A HA -0.230 4.094 4.320 0.007 0.000 0.217 5 A C 2.051 179.629 177.584 -0.009 0.000 1.181 5 A CA 2.076 54.108 52.037 -0.007 0.000 0.623 5 A CB -1.445 17.551 19.000 -0.007 0.000 0.818 5 A HN 0.092 nan 8.150 nan 0.000 0.443 6 D N -0.005 120.393 120.400 -0.004 0.000 2.092 6 D HA -0.147 4.497 4.640 0.007 0.000 0.193 6 D C 1.940 178.226 176.300 -0.023 0.000 0.994 6 D CA 1.617 55.617 54.000 -0.001 0.000 0.828 6 D CB -0.338 40.474 40.800 0.021 0.000 0.963 6 D HN 0.534 nan 8.370 nan 0.000 0.450 7 K N 0.194 120.582 120.400 -0.020 0.000 2.103 7 K HA -0.088 4.236 4.320 0.007 0.000 0.207 7 K C 2.197 178.761 176.600 -0.060 0.000 1.048 7 K CA 1.211 57.469 56.287 -0.048 0.000 0.930 7 K CB -0.268 32.218 32.500 -0.024 0.000 0.716 7 K HN 0.076 nan 8.250 nan 0.000 0.444 8 T N 1.553 116.086 114.554 -0.034 0.000 2.674 8 T HA -0.109 4.245 4.350 0.007 0.000 0.265 8 T C 1.604 176.289 174.700 -0.025 0.000 1.039 8 T CA 1.430 63.514 62.100 -0.026 0.000 1.150 8 T CB -0.334 68.525 68.868 -0.015 0.000 0.864 8 T HN 0.194 nan 8.240 nan 0.000 0.427 9 N N 1.054 119.741 118.700 -0.022 0.000 2.060 9 N HA -0.103 4.641 4.740 0.007 0.000 0.195 9 N C 1.974 177.475 175.510 -0.015 0.000 1.028 9 N CA 0.940 53.983 53.050 -0.012 0.000 0.861 9 N CB -0.984 37.496 38.487 -0.010 0.000 1.029 9 N HN 0.196 nan 8.380 nan 0.000 0.428 10 V N 1.527 121.400 119.914 -0.069 0.000 2.295 10 V HA -0.197 3.927 4.120 0.007 0.000 0.246 10 V C 2.178 178.216 176.094 -0.092 0.000 1.049 10 V CA 1.528 63.734 62.300 -0.156 0.000 1.024 10 V CB -0.358 31.207 31.823 -0.429 0.000 0.648 10 V HN 0.343 nan 8.190 nan 0.000 0.447 11 K N 0.049 120.400 120.400 -0.081 0.000 2.148 11 K HA -0.079 4.245 4.320 0.007 0.000 0.204 11 K C 2.290 178.916 176.600 0.043 0.000 1.050 11 K CA 1.320 57.598 56.287 -0.014 0.000 0.942 11 K CB -0.342 32.139 32.500 -0.031 0.000 0.724 11 K HN 0.484 nan 8.250 nan 0.000 0.446 12 A N 1.826 124.663 122.820 0.028 0.000 1.841 12 A HA -0.111 4.213 4.320 0.007 0.000 0.214 12 A C 2.444 180.068 177.584 0.066 0.000 1.195 12 A CA 1.851 53.911 52.037 0.038 0.000 0.611 12 A CB -0.879 18.136 19.000 0.025 0.000 0.835 12 A HN 0.301 nan 8.150 nan 0.000 0.443 13 A N -1.617 121.257 122.820 0.090 0.000 1.892 13 A HA -0.247 4.078 4.320 0.007 0.000 0.218 13 A C 2.179 179.851 177.584 0.147 0.000 1.188 13 A CA 1.574 53.690 52.037 0.131 0.000 0.631 13 A CB -1.018 18.088 19.000 0.177 0.000 0.822 13 A HN 0.832 nan 8.150 nan 0.000 0.447 14 W N 0.565 121.863 121.300 -0.003 0.000 2.402 14 W HA -0.097 4.568 4.660 0.009 0.000 0.286 14 W C 2.168 178.691 176.519 0.007 0.000 1.221 14 W CA 1.243 58.591 57.345 0.004 0.000 1.257 14 W CB -0.394 29.042 29.460 -0.041 0.000 1.120 14 W HN 0.424 nan 8.180 nan 0.000 0.551 15 G N 0.976 109.833 108.800 0.095 0.000 2.446 15 G HA2 -0.297 3.667 3.960 0.007 0.000 0.217 15 G HA3 -0.297 3.667 3.960 0.007 0.000 0.217 15 G C 1.595 176.470 174.900 -0.041 0.000 1.168 15 G CA 0.850 45.965 45.100 0.027 0.000 0.771 15 G HN 0.028 nan 8.290 nan 0.000 0.551 16 K N 0.290 120.670 120.400 -0.034 0.000 2.211 16 K HA 0.059 4.383 4.320 0.007 0.000 0.203 16 K C 2.642 179.190 176.600 -0.086 0.000 1.050 16 K CA 0.392 56.660 56.287 -0.031 0.000 0.945 16 K CB -0.649 31.858 32.500 0.012 0.000 0.732 16 K HN 0.291 nan 8.250 nan 0.000 0.451 17 V N 0.685 120.458 119.914 -0.234 0.000 2.252 17 V HA -0.243 3.881 4.120 0.007 0.000 0.249 17 V C 1.846 177.722 176.094 -0.363 0.000 1.056 17 V CA 1.901 63.953 62.300 -0.414 0.000 1.022 17 V CB -1.250 29.991 31.823 -0.969 0.000 0.641 17 V HN 0.589 nan 8.190 nan 0.000 0.445 18 G N 0.050 108.649 108.800 -0.335 0.000 2.652 18 G HA2 -0.354 3.610 3.960 0.007 0.000 0.318 18 G HA3 -0.354 3.610 3.960 0.007 0.000 0.318 18 G C 1.120 175.830 174.900 -0.316 0.000 1.295 18 G CA 0.844 45.798 45.100 -0.244 0.000 0.999 18 G HN 1.272 nan 8.290 nan 0.000 0.548 19 A N -1.017 121.587 122.820 -0.361 0.000 2.234 19 A HA 0.023 4.347 4.320 0.007 0.000 0.216 19 A C 1.758 178.988 177.584 -0.589 0.000 1.167 19 A CA 2.177 53.953 52.037 -0.437 0.000 0.698 19 A CB -0.578 18.168 19.000 -0.425 0.000 0.779 19 A HN 0.736 nan 8.150 nan 0.000 0.475 20 H N -1.304 117.501 119.070 -0.440 0.000 2.553 20 H HA 0.283 4.844 4.556 0.007 0.000 0.265 20 H C 2.329 177.134 175.328 -0.872 0.000 0.964 20 H CA 0.621 56.252 56.048 -0.695 0.000 1.156 20 H CB -0.199 28.914 29.762 -1.081 0.000 1.411 20 H HN 0.542 nan 8.280 nan 0.000 0.558 21 A N 1.367 123.848 122.820 -0.564 0.000 1.903 21 A HA -0.205 4.119 4.320 0.007 0.000 0.219 21 A C 2.776 180.276 177.584 -0.139 0.000 1.191 21 A CA 1.922 53.733 52.037 -0.376 0.000 0.638 21 A CB -1.258 17.641 19.000 -0.167 0.000 0.823 21 A HN 0.465 nan 8.150 nan 0.000 0.451 22 G N -0.508 108.226 108.800 -0.110 0.000 2.446 22 G HA2 -0.240 3.724 3.960 0.007 0.000 0.217 22 G HA3 -0.240 3.724 3.960 0.007 0.000 0.217 22 G C 1.405 176.299 174.900 -0.009 0.000 1.168 22 G CA 1.051 46.133 45.100 -0.031 0.000 0.771 22 G HN 0.716 nan 8.290 nan 0.000 0.551 23 E N -0.355 119.814 120.200 -0.050 0.000 2.106 23 E HA -0.119 4.235 4.350 0.007 0.000 0.192 23 E C 2.265 178.960 176.600 0.158 0.000 0.984 23 E CA 0.922 57.346 56.400 0.039 0.000 0.806 23 E CB -0.214 29.517 29.700 0.051 0.000 0.750 23 E HN 0.518 nan 8.360 nan 0.000 0.458 24 Y N 0.782 121.015 120.300 -0.112 0.000 2.263 24 Y HA 0.012 4.566 4.550 0.007 0.000 0.292 24 Y C 2.567 178.448 175.900 -0.031 0.000 1.130 24 Y CA 0.733 58.748 58.100 -0.141 0.000 1.179 24 Y CB -1.333 36.999 38.460 -0.213 0.000 0.998 24 Y HN 0.052 nan 8.280 nan 0.000 0.532 25 G N 0.230 109.127 108.800 0.161 0.000 2.511 25 G HA2 -0.267 3.697 3.960 0.007 0.000 0.216 25 G HA3 -0.267 3.697 3.960 0.007 0.000 0.216 25 G C 2.030 176.975 174.900 0.075 0.000 1.218 25 G CA 1.773 46.943 45.100 0.116 0.000 0.788 25 G HN 0.442 nan 8.290 nan 0.000 0.560 26 A N 0.576 123.440 122.820 0.074 0.000 1.927 26 A HA -0.166 4.158 4.320 0.007 0.000 0.220 26 A C 2.214 179.836 177.584 0.064 0.000 1.185 26 A CA 2.293 54.372 52.037 0.070 0.000 0.639 26 A CB -0.584 18.452 19.000 0.060 0.000 0.820 26 A HN 0.536 nan 8.150 nan 0.000 0.451 27 E N -0.418 119.826 120.200 0.074 0.000 2.106 27 E HA -0.073 4.281 4.350 0.007 0.000 0.192 27 E C 2.141 178.754 176.600 0.021 0.000 0.984 27 E CA 0.859 57.297 56.400 0.064 0.000 0.806 27 E CB -0.237 29.505 29.700 0.070 0.000 0.750 27 E HN 0.556 nan 8.360 nan 0.000 0.458 28 A N 1.096 123.923 122.820 0.011 0.000 1.902 28 A HA -0.148 4.177 4.320 0.007 0.000 0.217 28 A C 2.176 179.702 177.584 -0.097 0.000 1.181 28 A CA 1.018 53.041 52.037 -0.024 0.000 0.623 28 A CB -0.592 18.414 19.000 0.011 0.000 0.818 28 A HN 0.288 nan 8.150 nan 0.000 0.443 29 L N -0.916 120.231 121.223 -0.127 0.000 2.017 29 L HA -0.208 4.136 4.340 0.007 0.000 0.208 29 L C 2.694 179.317 176.870 -0.412 0.000 1.073 29 L CA 1.870 56.488 54.840 -0.370 0.000 0.745 29 L CB -0.529 41.399 42.059 -0.219 0.000 0.894 29 L HN 0.587 nan 8.230 nan 0.000 0.432 30 E N 0.449 120.602 120.200 -0.078 0.000 2.085 30 E HA -0.263 4.091 4.350 0.007 0.000 0.194 30 E C 2.326 178.936 176.600 0.016 0.000 0.994 30 E CA 1.360 57.803 56.400 0.071 0.000 0.801 30 E CB 0.090 29.875 29.700 0.142 0.000 0.743 30 E HN 0.395 nan 8.360 nan 0.000 0.453 31 R N -0.117 120.362 120.500 -0.034 0.000 2.092 31 R HA -0.083 4.261 4.340 0.007 0.000 0.231 31 R C 2.527 178.795 176.300 -0.053 0.000 1.119 31 R CA 1.450 57.526 56.100 -0.040 0.000 0.970 31 R CB -0.323 29.950 30.300 -0.046 0.000 0.864 31 R HN 0.332 nan 8.270 nan 0.000 0.440 32 M N 0.204 119.740 119.600 -0.106 0.000 2.132 32 M HA -0.140 4.344 4.480 0.007 0.000 0.263 32 M C 1.291 177.590 176.300 -0.000 0.000 1.065 32 M CA 1.749 57.028 55.300 -0.035 0.000 1.122 32 M CB 0.018 32.507 32.600 -0.186 0.000 1.365 32 M HN 0.015 nan 8.290 nan 0.000 0.411 33 F N 0.609 120.592 119.950 0.055 0.000 2.171 33 F HA -0.158 4.373 4.527 0.006 0.000 0.300 33 F C 2.093 177.904 175.800 0.019 0.000 1.090 33 F CA 1.182 59.203 58.000 0.035 0.000 1.293 33 F CB -1.035 37.962 39.000 -0.005 0.000 1.013 33 F HN 0.143 nan 8.300 nan 0.000 0.486 34 L N -1.410 119.900 121.223 0.144 0.000 2.095 34 L HA -0.132 4.212 4.340 0.007 0.000 0.204 34 L C 2.389 179.221 176.870 -0.063 0.000 1.080 34 L CA 1.107 55.973 54.840 0.043 0.000 0.759 34 L CB -0.700 41.372 42.059 0.022 0.000 0.914 34 L HN 0.031 nan 8.230 nan 0.000 0.439 35 S N -0.726 114.856 115.700 -0.197 0.000 2.395 35 S HA 0.036 4.510 4.470 0.007 0.000 0.225 35 S C 0.423 174.615 174.600 -0.680 0.000 1.027 35 S CA 0.832 58.701 58.200 -0.552 0.000 0.965 35 S CB 0.023 62.664 63.200 -0.932 0.000 0.812 35 S HN 0.214 nan 8.310 nan 0.000 0.482 36 F N 1.380 121.380 119.950 0.082 0.000 2.564 36 F HA 0.365 4.896 4.527 0.007 0.000 0.361 36 F C -2.055 173.824 175.800 0.132 0.000 1.161 36 F CA -2.147 55.907 58.000 0.089 0.000 1.198 36 F CB 1.292 40.339 39.000 0.077 0.000 1.424 36 F HN -0.030 nan 8.300 nan 0.000 0.517 37 P HA -0.172 nan 4.420 nan 0.000 0.222 37 P C 1.632 179.051 177.300 0.200 0.000 1.147 37 P CA 1.509 64.726 63.100 0.194 0.000 0.790 37 P CB -0.178 31.590 31.700 0.115 0.000 0.780 38 T N -2.630 112.047 114.554 0.206 0.000 2.881 38 T HA -0.138 4.216 4.350 0.007 0.000 0.270 38 T C 1.738 176.580 174.700 0.237 0.000 1.068 38 T CA 1.991 64.195 62.100 0.174 0.000 1.131 38 T CB -1.836 67.122 68.868 0.150 0.000 0.871 38 T HN 0.261 nan 8.240 nan 0.000 0.479 39 T N -1.122 113.635 114.554 0.339 0.000 3.007 39 T HA 0.135 4.489 4.350 0.007 0.000 0.270 39 T C 2.183 177.239 174.700 0.594 0.000 1.107 39 T CA 0.868 63.250 62.100 0.470 0.000 1.118 39 T CB -0.981 68.120 68.868 0.387 0.000 0.889 39 T HN 0.476 nan 8.240 nan 0.000 0.506 40 G N 1.842 110.888 108.800 0.411 0.000 2.509 40 G HA2 -0.129 3.836 3.960 0.007 0.000 0.218 40 G HA3 -0.129 3.836 3.960 0.007 0.000 0.218 40 G C 1.755 176.749 174.900 0.157 0.000 1.124 40 G CA 1.184 46.414 45.100 0.218 0.000 0.776 40 G HN 0.682 nan 8.290 nan 0.000 0.547 41 T N -2.136 112.458 114.554 0.067 0.000 2.977 41 T HA -0.134 4.220 4.350 0.007 0.000 0.271 41 T C 1.813 176.342 174.700 -0.285 0.000 1.105 41 T CA 0.897 62.907 62.100 -0.150 0.000 1.116 41 T CB -0.466 68.243 68.868 -0.264 0.000 0.878 41 T HN 0.385 nan 8.240 nan 0.000 0.509 42 Y N -0.137 120.183 120.300 0.032 0.000 2.466 42 Y HA 0.438 4.992 4.550 0.008 0.000 0.272 42 Y C 0.378 175.962 175.900 -0.528 0.000 1.169 42 Y CA -0.935 57.019 58.100 -0.245 0.000 1.285 42 Y CB 0.174 38.414 38.460 -0.368 0.000 1.078 42 Y HN 0.244 nan 8.280 nan 0.000 0.523 43 F N 0.112 120.020 119.950 -0.070 0.000 2.688 43 F HA 0.341 4.872 4.527 0.007 0.000 0.376 43 F C -1.755 173.933 175.800 -0.186 0.000 1.428 43 F CA -2.289 55.516 58.000 -0.325 0.000 1.156 43 F CB 0.467 39.050 39.000 -0.696 0.000 1.141 43 F HN -0.125 nan 8.300 nan 0.000 0.521 44 P HA -0.198 nan 4.420 nan 0.000 0.222 44 P C 1.074 178.475 177.300 0.168 0.000 1.147 44 P CA 1.618 64.779 63.100 0.101 0.000 0.790 44 P CB -0.137 31.600 31.700 0.061 0.000 0.780 45 H N -2.611 116.516 119.070 0.095 0.000 2.533 45 H HA 0.271 4.831 4.556 0.007 0.000 0.271 45 H C 0.266 175.797 175.328 0.339 0.000 1.000 45 H CA -0.594 55.556 56.048 0.168 0.000 1.149 45 H CB -1.110 28.749 29.762 0.162 0.000 1.375 45 H HN 0.145 nan 8.280 nan 0.000 0.582 46 F N 0.988 120.780 119.950 -0.264 0.000 2.541 46 F HA 0.230 4.760 4.527 0.005 0.000 0.331 46 F C 0.120 175.830 175.800 -0.149 0.000 1.057 46 F CA -1.465 56.387 58.000 -0.247 0.000 0.975 46 F CB 1.832 40.664 39.000 -0.279 0.000 1.246 46 F HN -0.023 nan 8.300 nan 0.000 0.484 47 D N 2.383 122.795 120.400 0.022 0.000 2.359 47 D HA 0.220 4.864 4.640 0.007 0.000 0.230 47 D C 0.125 176.405 176.300 -0.033 0.000 1.118 47 D CA -0.030 53.956 54.000 -0.023 0.000 0.844 47 D CB 0.807 41.579 40.800 -0.048 0.000 1.059 47 D HN 0.416 nan 8.370 nan 0.000 0.493 48 L N 2.587 123.767 121.223 -0.071 0.000 2.629 48 L HA 0.090 4.434 4.340 0.007 0.000 0.230 48 L C 0.940 177.797 176.870 -0.021 0.000 1.151 48 L CA -0.224 54.538 54.840 -0.130 0.000 0.924 48 L CB -0.574 41.286 42.059 -0.332 0.000 1.137 48 L HN 0.338 nan 8.230 nan 0.000 0.457 49 S N -1.600 114.097 115.700 -0.004 0.000 2.579 49 S HA -0.012 4.463 4.470 0.007 0.000 0.275 49 S C 0.061 174.697 174.600 0.059 0.000 1.345 49 S CA -0.489 57.733 58.200 0.036 0.000 1.031 49 S CB 0.508 63.721 63.200 0.021 0.000 0.892 49 S HN 0.340 nan 8.310 nan 0.000 0.529 50 H N 1.267 120.354 119.070 0.027 0.000 3.034 50 H HA 0.375 4.935 4.556 0.007 0.000 0.324 50 H C 1.559 176.903 175.328 0.027 0.000 1.015 50 H CA 1.437 57.507 56.048 0.036 0.000 1.429 50 H CB -0.341 29.438 29.762 0.028 0.000 1.429 50 H HN 1.249 nan 8.280 nan 0.000 0.585 51 G N 3.619 112.004 108.800 -0.692 0.000 2.160 51 G HA2 -0.315 3.649 3.960 0.007 0.000 0.251 51 G HA3 -0.315 3.649 3.960 0.007 0.000 0.251 51 G C 0.312 175.095 174.900 -0.195 0.000 1.008 51 G CA 0.496 45.304 45.100 -0.486 0.000 0.724 51 G HN 1.075 nan 8.290 nan 0.000 0.514 52 S N -0.406 115.216 115.700 -0.130 0.000 2.533 52 S HA 0.617 5.091 4.470 0.007 0.000 0.282 52 S C 1.770 176.312 174.600 -0.096 0.000 1.304 52 S CA 0.571 58.717 58.200 -0.090 0.000 1.063 52 S CB 1.622 64.781 63.200 -0.069 0.000 0.881 52 S HN 1.746 nan 8.310 nan 0.000 0.493 53 A N 3.422 126.182 122.820 -0.101 0.000 2.070 53 A HA -0.086 4.238 4.320 0.007 0.000 0.220 53 A C 2.270 179.773 177.584 -0.136 0.000 1.159 53 A CA 1.462 53.442 52.037 -0.095 0.000 0.656 53 A CB -0.698 18.254 19.000 -0.079 0.000 0.800 53 A HN 0.954 nan 8.150 nan 0.000 0.453 54 Q N -0.695 118.962 119.800 -0.238 0.000 2.083 54 Q HA -0.089 4.255 4.340 0.007 0.000 0.198 54 Q C 2.121 177.942 176.000 -0.298 0.000 0.969 54 Q CA 1.586 57.088 55.803 -0.501 0.000 0.838 54 Q CB -0.197 27.946 28.738 -0.992 0.000 0.900 54 Q HN 0.512 nan 8.270 nan 0.000 0.436 55 V N 1.171 121.037 119.914 -0.079 0.000 2.358 55 V HA -0.255 3.869 4.120 0.007 0.000 0.246 55 V C 2.087 178.268 176.094 0.145 0.000 1.047 55 V CA 1.634 64.041 62.300 0.179 0.000 1.035 55 V CB -0.447 31.489 31.823 0.189 0.000 0.658 55 V HN 0.280 nan 8.190 nan 0.000 0.452 56 K N 0.324 120.749 120.400 0.041 0.000 1.991 56 K HA -0.167 4.157 4.320 0.007 0.000 0.212 56 K C 2.285 178.919 176.600 0.057 0.000 1.049 56 K CA 1.733 58.039 56.287 0.031 0.000 0.932 56 K CB -0.826 31.667 32.500 -0.012 0.000 0.717 56 K HN 0.547 nan 8.250 nan 0.000 0.441 57 G N 0.166 108.991 108.800 0.042 0.000 2.442 57 G HA2 -0.310 3.654 3.960 0.007 0.000 0.219 57 G HA3 -0.310 3.654 3.960 0.007 0.000 0.219 57 G C 1.321 176.310 174.900 0.149 0.000 1.141 57 G CA 1.418 46.556 45.100 0.064 0.000 0.763 57 G HN 0.400 nan 8.290 nan 0.000 0.554 58 H N 0.585 119.731 119.070 0.127 0.000 2.428 58 H HA 0.070 4.629 4.556 0.006 0.000 0.296 58 H C 2.650 178.087 175.328 0.182 0.000 1.062 58 H CA 1.633 57.825 56.048 0.241 0.000 1.350 58 H CB -0.455 29.594 29.762 0.479 0.000 1.403 58 H HN 0.219 nan 8.280 nan 0.000 0.533 59 G N 0.450 109.307 108.800 0.095 0.000 2.418 59 G HA2 -0.348 3.616 3.960 0.007 0.000 0.217 59 G HA3 -0.348 3.616 3.960 0.007 0.000 0.217 59 G C 1.717 176.625 174.900 0.014 0.000 1.158 59 G CA 0.912 46.027 45.100 0.026 0.000 0.771 59 G HN 0.483 nan 8.290 nan 0.000 0.545 60 K N 0.633 121.053 120.400 0.032 0.000 2.009 60 K HA -0.124 4.201 4.320 0.007 0.000 0.210 60 K C 2.452 179.073 176.600 0.035 0.000 1.049 60 K CA 1.707 58.015 56.287 0.035 0.000 0.929 60 K CB -0.212 32.308 32.500 0.035 0.000 0.714 60 K HN 0.218 nan 8.250 nan 0.000 0.440 61 K N 0.124 120.537 120.400 0.021 0.000 2.063 61 K HA -0.129 4.195 4.320 0.007 0.000 0.208 61 K C 1.991 178.586 176.600 -0.008 0.000 1.048 61 K CA 1.734 58.035 56.287 0.024 0.000 0.928 61 K CB -0.183 32.353 32.500 0.059 0.000 0.713 61 K HN -0.002 nan 8.250 nan 0.000 0.442 62 V N 1.021 120.879 119.914 -0.094 0.000 2.358 62 V HA -0.243 3.881 4.120 0.007 0.000 0.246 62 V C 2.269 178.393 176.094 0.050 0.000 1.047 62 V CA 1.933 64.204 62.300 -0.049 0.000 1.035 62 V CB -0.751 31.003 31.823 -0.115 0.000 0.658 62 V HN 0.390 nan 8.190 nan 0.000 0.452 63 A N 0.408 123.288 122.820 0.100 0.000 1.851 63 A HA -0.287 4.037 4.320 0.007 0.000 0.216 63 A C 1.974 179.690 177.584 0.219 0.000 1.195 63 A CA 2.223 54.403 52.037 0.239 0.000 0.622 63 A CB -0.877 18.248 19.000 0.209 0.000 0.831 63 A HN 0.522 nan 8.150 nan 0.000 0.444 64 D N 0.076 120.561 120.400 0.142 0.000 2.172 64 D HA -0.126 4.518 4.640 0.007 0.000 0.196 64 D C 2.079 178.436 176.300 0.095 0.000 0.999 64 D CA 1.706 55.779 54.000 0.122 0.000 0.856 64 D CB -0.427 40.424 40.800 0.085 0.000 0.934 64 D HN 0.473 nan 8.370 nan 0.000 0.453 65 A N 0.131 122.990 122.820 0.065 0.000 1.968 65 A HA -0.035 4.289 4.320 0.007 0.000 0.217 65 A C 2.323 179.906 177.584 -0.002 0.000 1.169 65 A CA 0.564 52.622 52.037 0.034 0.000 0.638 65 A CB -0.547 18.471 19.000 0.031 0.000 0.812 65 A HN 0.198 nan 8.150 nan 0.000 0.446 66 L N -0.743 120.463 121.223 -0.029 0.000 2.056 66 L HA -0.150 4.194 4.340 0.007 0.000 0.207 66 L C 2.787 179.502 176.870 -0.259 0.000 1.078 66 L CA 1.730 56.462 54.840 -0.179 0.000 0.749 66 L CB -0.874 41.011 42.059 -0.290 0.000 0.901 66 L HN 0.347 nan 8.230 nan 0.000 0.433 67 T N -0.496 113.992 114.554 -0.109 0.000 2.652 67 T HA -0.238 4.116 4.350 0.007 0.000 0.267 67 T C 1.674 176.406 174.700 0.053 0.000 1.039 67 T CA 1.993 64.111 62.100 0.030 0.000 1.153 67 T CB -0.364 68.672 68.868 0.281 0.000 0.863 67 T HN 0.277 nan 8.240 nan 0.000 0.428 68 N N 1.173 119.929 118.700 0.093 0.000 2.149 68 N HA -0.054 4.690 4.740 0.007 0.000 0.188 68 N C 1.792 177.445 175.510 0.238 0.000 1.019 68 N CA 1.421 54.571 53.050 0.166 0.000 0.857 68 N CB -0.382 38.161 38.487 0.093 0.000 0.997 68 N HN 0.389 nan 8.380 nan 0.000 0.426 69 A N -0.473 122.422 122.820 0.126 0.000 1.968 69 A HA 0.015 4.339 4.320 0.007 0.000 0.217 69 A C 2.340 180.065 177.584 0.234 0.000 1.169 69 A CA 1.117 53.252 52.037 0.164 0.000 0.638 69 A CB -0.548 18.497 19.000 0.076 0.000 0.812 69 A HN 0.170 nan 8.150 nan 0.000 0.446 70 V N -0.156 119.821 119.914 0.104 0.000 2.358 70 V HA -0.203 3.921 4.120 0.007 0.000 0.246 70 V C 3.038 179.108 176.094 -0.040 0.000 1.047 70 V CA 1.776 64.021 62.300 -0.091 0.000 1.035 70 V CB -1.104 30.549 31.823 -0.283 0.000 0.658 70 V HN 0.585 nan 8.190 nan 0.000 0.452 71 A N -0.376 122.439 122.820 -0.007 0.000 1.933 71 A HA -0.207 4.117 4.320 0.007 0.000 0.218 71 A C 1.567 178.958 177.584 -0.321 0.000 1.175 71 A CA 1.821 53.786 52.037 -0.119 0.000 0.628 71 A CB -0.573 18.383 19.000 -0.073 0.000 0.814 71 A HN 0.745 nan 8.150 nan 0.000 0.444 72 H N -1.804 117.281 119.070 0.024 0.000 2.490 72 H HA 0.357 4.920 4.556 0.012 0.000 0.285 72 H C 1.065 176.418 175.328 0.042 0.000 1.127 72 H CA -0.022 56.042 56.048 0.026 0.000 0.993 72 H CB 0.162 29.937 29.762 0.022 0.000 1.653 72 H HN 0.121 nan 8.280 nan 0.000 0.557 73 V N 0.226 120.198 119.914 0.098 0.000 2.453 73 V HA -0.274 3.851 4.120 0.007 0.000 0.252 73 V C 1.422 177.572 176.094 0.094 0.000 1.068 73 V CA 2.177 64.549 62.300 0.119 0.000 1.070 73 V CB 0.036 31.882 31.823 0.040 0.000 0.664 73 V HN 0.591 nan 8.190 nan 0.000 0.461 74 D N -0.848 119.591 120.400 0.064 0.000 2.249 74 D HA -0.039 4.606 4.640 0.007 0.000 0.205 74 D C 0.986 177.322 176.300 0.060 0.000 0.962 74 D CA 1.107 55.136 54.000 0.049 0.000 0.860 74 D CB 0.116 40.931 40.800 0.026 0.000 0.955 74 D HN 0.502 nan 8.370 nan 0.000 0.505 75 D N -0.446 120.009 120.400 0.092 0.000 2.895 75 D HA 0.155 4.800 4.640 0.007 0.000 0.350 75 D C 1.559 177.900 176.300 0.069 0.000 1.389 75 D CA -0.123 53.927 54.000 0.082 0.000 0.812 75 D CB 0.094 40.964 40.800 0.116 0.000 1.164 75 D HN -0.129 nan 8.370 nan 0.000 0.455 76 M N 0.238 119.871 119.600 0.056 0.000 2.073 76 M HA -0.117 4.367 4.480 0.007 0.000 0.258 76 M C -0.739 175.546 176.300 -0.024 0.000 1.070 76 M CA 1.983 57.294 55.300 0.019 0.000 1.103 76 M CB -1.295 31.305 32.600 -0.001 0.000 1.321 76 M HN 0.090 nan 8.290 nan 0.000 0.405 77 P HA -0.154 nan 4.420 nan 0.000 0.216 77 P C 0.585 177.865 177.300 -0.033 0.000 1.154 77 P CA 1.624 64.702 63.100 -0.036 0.000 0.865 77 P CB -0.208 31.476 31.700 -0.026 0.000 0.789 78 N N -1.351 117.335 118.700 -0.024 0.000 2.251 78 N HA 0.020 4.764 4.740 0.007 0.000 0.181 78 N C 1.742 177.211 175.510 -0.068 0.000 1.019 78 N CA 0.934 53.966 53.050 -0.030 0.000 0.862 78 N CB -0.629 37.852 38.487 -0.009 0.000 0.992 78 N HN -0.043 nan 8.380 nan 0.000 0.429 79 A N 0.240 122.999 122.820 -0.102 0.000 2.019 79 A HA -0.002 4.322 4.320 0.007 0.000 0.219 79 A C 1.443 178.939 177.584 -0.147 0.000 1.164 79 A CA 1.032 52.929 52.037 -0.234 0.000 0.644 79 A CB -0.366 18.394 19.000 -0.399 0.000 0.805 79 A HN 0.251 nan 8.150 nan 0.000 0.449 80 L N 0.250 121.420 121.223 -0.087 0.000 2.818 80 L HA 0.064 4.408 4.340 0.007 0.000 0.243 80 L C 2.215 179.064 176.870 -0.035 0.000 1.185 80 L CA 0.512 55.316 54.840 -0.059 0.000 0.988 80 L CB 0.022 42.039 42.059 -0.070 0.000 1.292 80 L HN 0.491 nan 8.230 nan 0.000 0.519 81 S N 1.054 116.735 115.700 -0.031 0.000 2.359 81 S HA -0.303 4.171 4.470 0.007 0.000 0.223 81 S C 2.206 176.813 174.600 0.012 0.000 1.039 81 S CA 1.352 59.546 58.200 -0.010 0.000 1.042 81 S CB -0.315 62.881 63.200 -0.007 0.000 0.915 81 S HN 0.403 nan 8.310 nan 0.000 0.439 82 A N 1.509 124.339 122.820 0.016 0.000 1.908 82 A HA 0.072 4.397 4.320 0.007 0.000 0.218 82 A C 2.310 179.933 177.584 0.065 0.000 1.181 82 A CA 1.657 53.717 52.037 0.037 0.000 0.627 82 A CB -0.890 18.129 19.000 0.031 0.000 0.818 82 A HN 0.511 nan 8.150 nan 0.000 0.445 83 L N 0.010 121.276 121.223 0.072 0.000 2.156 83 L HA -0.103 4.241 4.340 0.007 0.000 0.208 83 L C 2.751 179.731 176.870 0.184 0.000 1.095 83 L CA 1.828 56.759 54.840 0.151 0.000 0.770 83 L CB -0.234 41.891 42.059 0.111 0.000 0.914 83 L HN 0.354 nan 8.230 nan 0.000 0.439 84 S N -0.892 114.848 115.700 0.067 0.000 2.402 84 S HA -0.158 4.316 4.470 0.007 0.000 0.229 84 S C 1.511 176.126 174.600 0.025 0.000 1.021 84 S CA 1.082 59.304 58.200 0.036 0.000 0.974 84 S CB -0.312 62.874 63.200 -0.022 0.000 0.800 84 S HN 0.423 nan 8.310 nan 0.000 0.484 85 D N 1.590 122.001 120.400 0.017 0.000 2.077 85 D HA -0.043 4.601 4.640 0.007 0.000 0.196 85 D C 1.993 178.276 176.300 -0.028 0.000 0.986 85 D CA 0.710 54.703 54.000 -0.011 0.000 0.829 85 D CB -0.636 40.215 40.800 0.086 0.000 0.983 85 D HN 0.227 nan 8.370 nan 0.000 0.453 86 L N 0.703 121.954 121.223 0.047 0.000 1.997 86 L HA -0.262 4.083 4.340 0.007 0.000 0.216 86 L C 2.111 178.941 176.870 -0.067 0.000 1.074 86 L CA 2.065 56.909 54.840 0.006 0.000 0.763 86 L CB -0.759 41.312 42.059 0.020 0.000 0.890 86 L HN 0.111 nan 8.230 nan 0.000 0.434 87 H N -0.657 118.420 119.070 0.011 0.000 2.357 87 H HA 0.057 4.616 4.556 0.004 0.000 0.301 87 H C 2.145 177.396 175.328 -0.128 0.000 1.082 87 H CA 1.515 57.602 56.048 0.064 0.000 1.342 87 H CB -0.473 29.460 29.762 0.285 0.000 1.389 87 H HN 0.537 nan 8.280 nan 0.000 0.511 88 A N 0.256 122.973 122.820 -0.171 0.000 1.929 88 A HA -0.139 4.185 4.320 0.007 0.000 0.216 88 A C 1.447 178.673 177.584 -0.597 0.000 1.176 88 A CA 1.568 53.212 52.037 -0.655 0.000 0.628 88 A CB -0.158 18.474 19.000 -0.613 0.000 0.816 88 A HN 0.452 nan 8.150 nan 0.000 0.444 89 H N -1.629 117.356 119.070 -0.143 0.000 2.639 89 H HA 0.171 4.729 4.556 0.003 0.000 0.267 89 H C 1.768 177.034 175.328 -0.103 0.000 0.958 89 H CA 1.291 57.270 56.048 -0.115 0.000 1.221 89 H CB 0.292 30.015 29.762 -0.065 0.000 1.446 89 H HN 0.649 nan 8.280 nan 0.000 0.512 90 K N 0.825 121.213 120.400 -0.020 0.000 2.267 90 K HA 0.123 4.447 4.320 0.007 0.000 0.213 90 K C 1.830 178.375 176.600 -0.091 0.000 1.060 90 K CA 0.092 56.351 56.287 -0.048 0.000 0.935 90 K CB 0.176 32.646 32.500 -0.050 0.000 1.096 90 K HN -0.029 nan 8.250 nan 0.000 0.468 91 L N 1.049 122.188 121.223 -0.140 0.000 2.027 91 L HA 0.022 4.366 4.340 0.007 0.000 0.206 91 L C 0.719 177.547 176.870 -0.070 0.000 1.074 91 L CA 1.041 55.790 54.840 -0.152 0.000 0.745 91 L CB -0.399 41.471 42.059 -0.314 0.000 0.898 91 L HN 0.317 nan 8.230 nan 0.000 0.433 92 R N -0.534 119.907 120.500 -0.098 0.000 3.416 92 R HA -0.141 4.203 4.340 0.007 0.000 0.263 92 R C -0.481 175.885 176.300 0.109 0.000 1.053 92 R CA -0.131 55.914 56.100 -0.092 0.000 0.705 92 R CB -2.207 28.044 30.300 -0.082 0.000 1.124 92 R HN 0.125 nan 8.270 nan 0.000 0.444 93 V N 1.148 121.131 119.914 0.115 0.000 2.599 93 V HA -0.040 4.084 4.120 0.007 0.000 0.300 93 V C 1.277 177.515 176.094 0.240 0.000 1.034 93 V CA 0.137 62.348 62.300 -0.150 0.000 1.115 93 V CB 0.927 32.545 31.823 -0.343 0.000 0.934 93 V HN 0.188 nan 8.190 nan 0.000 0.485 94 D N 6.011 126.544 120.400 0.221 0.000 2.455 94 D HA 0.061 4.705 4.640 0.007 0.000 0.241 94 D C -1.600 174.840 176.300 0.232 0.000 1.138 94 D CA -1.301 52.867 54.000 0.280 0.000 0.877 94 D CB 1.909 42.863 40.800 0.257 0.000 1.187 94 D HN 0.267 nan 8.370 nan 0.000 0.451 95 P HA -0.148 nan 4.420 nan 0.000 0.218 95 P C 1.524 178.909 177.300 0.143 0.000 1.146 95 P CA 0.471 63.632 63.100 0.102 0.000 0.813 95 P CB 0.313 31.924 31.700 -0.149 0.000 0.778 96 V N -0.316 119.650 119.914 0.087 0.000 2.469 96 V HA -0.277 3.847 4.120 0.007 0.000 0.251 96 V C 1.695 177.800 176.094 0.019 0.000 1.064 96 V CA 2.101 64.424 62.300 0.038 0.000 1.066 96 V CB -1.470 30.368 31.823 0.025 0.000 0.667 96 V HN 0.194 nan 8.190 nan 0.000 0.461 97 N N -0.325 118.388 118.700 0.022 0.000 2.381 97 N HA -0.092 4.652 4.740 0.007 0.000 0.182 97 N C 1.531 176.953 175.510 -0.148 0.000 1.025 97 N CA 1.058 54.052 53.050 -0.093 0.000 0.888 97 N CB -0.290 38.090 38.487 -0.177 0.000 0.965 97 N HN 0.470 nan 8.380 nan 0.000 0.438 98 F N 1.304 121.191 119.950 -0.106 0.000 2.234 98 F HA -0.024 4.506 4.527 0.006 0.000 0.299 98 F C 1.952 177.694 175.800 -0.097 0.000 1.087 98 F CA 0.878 58.811 58.000 -0.112 0.000 1.340 98 F CB -0.032 38.874 39.000 -0.156 0.000 1.031 98 F HN -0.037 nan 8.300 nan 0.000 0.500 99 K N 0.275 120.708 120.400 0.054 0.000 2.148 99 K HA -0.105 4.219 4.320 0.007 0.000 0.204 99 K C 1.871 178.438 176.600 -0.056 0.000 1.050 99 K CA 1.119 57.403 56.287 -0.006 0.000 0.942 99 K CB -0.302 32.169 32.500 -0.047 0.000 0.724 99 K HN 0.325 nan 8.250 nan 0.000 0.446 100 L N 0.706 121.839 121.223 -0.150 0.000 2.072 100 L HA -0.093 4.251 4.340 0.007 0.000 0.205 100 L C 2.419 179.272 176.870 -0.029 0.000 1.079 100 L CA 0.764 55.449 54.840 -0.259 0.000 0.752 100 L CB -0.416 41.351 42.059 -0.486 0.000 0.906 100 L HN 0.174 nan 8.230 nan 0.000 0.436 101 L N -0.626 120.573 121.223 -0.040 0.000 2.056 101 L HA -0.174 4.170 4.340 0.007 0.000 0.207 101 L C 2.718 179.613 176.870 0.041 0.000 1.078 101 L CA 1.165 55.996 54.840 -0.013 0.000 0.749 101 L CB -0.067 41.951 42.059 -0.069 0.000 0.901 101 L HN 0.264 nan 8.230 nan 0.000 0.433 102 S N -0.951 114.783 115.700 0.055 0.000 2.359 102 S HA -0.317 4.157 4.470 0.007 0.000 0.223 102 S C 1.797 176.474 174.600 0.129 0.000 1.039 102 S CA 1.812 60.063 58.200 0.086 0.000 1.042 102 S CB -0.519 62.728 63.200 0.079 0.000 0.915 102 S HN 0.641 nan 8.310 nan 0.000 0.439 103 H N 0.420 119.526 119.070 0.060 0.000 2.319 103 H HA -0.125 4.435 4.556 0.007 0.000 0.297 103 H C 2.131 177.515 175.328 0.094 0.000 1.097 103 H CA 2.005 58.108 56.048 0.092 0.000 1.285 103 H CB -0.732 29.091 29.762 0.101 0.000 1.368 103 H HN 0.387 nan 8.280 nan 0.000 0.495 104 C N -0.132 119.182 119.300 0.023 0.000 2.422 104 C HA -0.050 4.414 4.460 0.007 0.000 0.279 104 C C 2.717 177.662 174.990 -0.074 0.000 1.305 104 C CA 0.525 59.511 59.018 -0.052 0.000 1.757 104 C CB -1.082 26.698 27.740 0.065 0.000 1.962 104 C HN 0.551 nan 8.230 nan 0.000 0.499 105 L N 0.151 121.371 121.223 -0.006 0.000 2.109 105 L HA 0.029 4.373 4.340 0.007 0.000 0.207 105 L C 2.282 179.156 176.870 0.006 0.000 1.086 105 L CA 1.492 56.358 54.840 0.044 0.000 0.760 105 L CB -1.049 41.080 42.059 0.115 0.000 0.910 105 L HN 0.319 nan 8.230 nan 0.000 0.437 106 L N -1.928 119.279 121.223 -0.027 0.000 1.976 106 L HA -0.221 4.123 4.340 0.007 0.000 0.209 106 L C 2.465 179.139 176.870 -0.327 0.000 1.071 106 L CA 0.993 55.785 54.840 -0.080 0.000 0.746 106 L CB -0.615 41.449 42.059 0.008 0.000 0.890 106 L HN 0.026 nan 8.230 nan 0.000 0.432 107 V N -0.155 119.555 119.914 -0.340 0.000 2.278 107 V HA -0.377 3.747 4.120 0.007 0.000 0.251 107 V C 2.570 178.471 176.094 -0.321 0.000 1.062 107 V CA 2.589 64.670 62.300 -0.365 0.000 1.038 107 V CB -0.987 30.625 31.823 -0.353 0.000 0.646 107 V HN 0.532 nan 8.190 nan 0.000 0.447 108 T N 0.087 114.507 114.554 -0.225 0.000 2.720 108 T HA -0.144 4.210 4.350 0.007 0.000 0.268 108 T C 1.837 176.399 174.700 -0.230 0.000 1.037 108 T CA 1.579 63.575 62.100 -0.173 0.000 1.144 108 T CB -0.270 68.530 68.868 -0.113 0.000 0.864 108 T HN 0.318 nan 8.240 nan 0.000 0.444 109 L N 0.481 121.549 121.223 -0.258 0.000 2.072 109 L HA 0.012 4.357 4.340 0.007 0.000 0.205 109 L C 3.089 179.702 176.870 -0.429 0.000 1.079 109 L CA 0.955 55.649 54.840 -0.243 0.000 0.752 109 L CB -0.720 41.315 42.059 -0.040 0.000 0.906 109 L HN 0.242 nan 8.230 nan 0.000 0.436 110 A N 0.446 122.777 122.820 -0.815 0.000 1.892 110 A HA -0.248 4.076 4.320 0.007 0.000 0.218 110 A C 2.440 179.742 177.584 -0.471 0.000 1.188 110 A CA 1.985 53.400 52.037 -1.037 0.000 0.631 110 A CB -0.786 17.466 19.000 -1.247 0.000 0.822 110 A HN 0.407 nan 8.150 nan 0.000 0.447 111 A N -2.298 120.280 122.820 -0.403 0.000 2.172 111 A HA -0.101 4.223 4.320 0.007 0.000 0.216 111 A C 1.795 179.096 177.584 -0.473 0.000 1.154 111 A CA 1.440 53.243 52.037 -0.391 0.000 0.701 111 A CB -0.607 18.141 19.000 -0.420 0.000 0.789 111 A HN 0.734 nan 8.150 nan 0.000 0.465 112 H N -2.156 116.706 119.070 -0.347 0.000 3.255 112 H HA 0.327 4.887 4.556 0.008 0.000 0.256 112 H C -0.241 174.982 175.328 -0.176 0.000 1.049 112 H CA 0.098 55.953 56.048 -0.322 0.000 1.202 112 H CB 0.591 29.971 29.762 -0.636 0.000 1.497 112 H HN 0.306 nan 8.280 nan 0.000 0.503 113 L N 3.154 124.357 121.223 -0.034 0.000 2.732 113 L HA 0.204 4.548 4.340 0.007 0.000 0.246 113 L C -1.724 175.180 176.870 0.056 0.000 1.407 113 L CA -1.351 53.510 54.840 0.034 0.000 0.861 113 L CB 1.368 43.474 42.059 0.079 0.000 1.161 113 L HN -0.052 nan 8.230 nan 0.000 0.510 114 P HA -0.253 nan 4.420 nan 0.000 0.213 114 P C 1.496 178.844 177.300 0.080 0.000 1.170 114 P CA 1.809 64.931 63.100 0.036 0.000 0.902 114 P CB 0.439 32.134 31.700 -0.009 0.000 0.789 115 A N -0.021 122.833 122.820 0.056 0.000 1.972 115 A HA -0.184 4.140 4.320 0.007 0.000 0.219 115 A C 1.965 179.592 177.584 0.072 0.000 1.169 115 A CA 1.819 53.889 52.037 0.054 0.000 0.635 115 A CB -1.103 17.918 19.000 0.036 0.000 0.810 115 A HN 0.189 nan 8.150 nan 0.000 0.446 116 E N -1.608 118.649 120.200 0.096 0.000 2.442 116 E HA 0.110 4.464 4.350 0.007 0.000 0.195 116 E C 0.301 176.989 176.600 0.147 0.000 1.030 116 E CA -0.024 56.439 56.400 0.104 0.000 0.869 116 E CB -0.136 29.625 29.700 0.102 0.000 0.857 116 E HN 0.544 nan 8.360 nan 0.000 0.505 117 F N 2.647 122.609 119.950 0.019 0.000 2.733 117 F HA 0.124 4.654 4.527 0.006 0.000 0.344 117 F C 0.417 176.245 175.800 0.045 0.000 1.179 117 F CA -0.565 57.449 58.000 0.023 0.000 1.316 117 F CB -0.594 38.396 39.000 -0.016 0.000 1.577 117 F HN -0.189 nan 8.300 nan 0.000 0.591 118 T N -0.181 114.295 114.554 -0.129 0.000 2.766 118 T HA 0.214 4.568 4.350 0.007 0.000 0.295 118 T C -1.518 173.046 174.700 -0.227 0.000 1.024 118 T CA -1.475 60.553 62.100 -0.121 0.000 1.018 118 T CB 1.177 70.011 68.868 -0.056 0.000 1.002 118 T HN 0.082 nan 8.240 nan 0.000 0.532 119 P HA -0.050 nan 4.420 nan 0.000 0.216 119 P C 1.601 178.821 177.300 -0.134 0.000 1.153 119 P CA 1.615 64.642 63.100 -0.121 0.000 0.858 119 P CB -0.303 31.356 31.700 -0.068 0.000 0.789 120 A N -0.920 121.840 122.820 -0.100 0.000 1.968 120 A HA -0.099 4.225 4.320 0.007 0.000 0.217 120 A C 2.281 179.819 177.584 -0.076 0.000 1.169 120 A CA 1.435 53.426 52.037 -0.076 0.000 0.638 120 A CB -1.518 17.453 19.000 -0.049 0.000 0.812 120 A HN 0.039 nan 8.150 nan 0.000 0.446 121 V N -0.638 119.212 119.914 -0.106 0.000 2.453 121 V HA -0.242 3.882 4.120 0.007 0.000 0.247 121 V C 2.353 178.383 176.094 -0.107 0.000 1.048 121 V CA 2.047 64.295 62.300 -0.087 0.000 1.049 121 V CB -1.014 30.767 31.823 -0.070 0.000 0.672 121 V HN 0.855 nan 8.190 nan 0.000 0.457 122 H N 0.431 119.229 119.070 -0.454 0.000 2.319 122 H HA -0.198 4.362 4.556 0.007 0.000 0.299 122 H C 2.274 177.529 175.328 -0.122 0.000 1.092 122 H CA 1.525 57.272 56.048 -0.502 0.000 1.302 122 H CB 0.097 29.411 29.762 -0.746 0.000 1.373 122 H HN 0.407 nan 8.280 nan 0.000 0.497 123 A N 0.242 123.037 122.820 -0.042 0.000 1.883 123 A HA -0.194 4.130 4.320 0.007 0.000 0.217 123 A C 2.622 180.228 177.584 0.037 0.000 1.186 123 A CA 1.909 53.920 52.037 -0.044 0.000 0.624 123 A CB -0.924 18.027 19.000 -0.082 0.000 0.822 123 A HN 0.509 nan 8.150 nan 0.000 0.444 124 S N -0.216 115.506 115.700 0.037 0.000 2.348 124 S HA -0.110 4.364 4.470 0.007 0.000 0.221 124 S C 1.864 176.546 174.600 0.136 0.000 1.033 124 S CA 1.509 59.747 58.200 0.063 0.000 1.010 124 S CB -0.495 62.723 63.200 0.028 0.000 0.891 124 S HN 0.490 nan 8.310 nan 0.000 0.442 125 L N 0.998 122.323 121.223 0.170 0.000 2.083 125 L HA -0.183 4.161 4.340 0.007 0.000 0.209 125 L C 2.375 179.422 176.870 0.295 0.000 1.083 125 L CA 1.478 56.479 54.840 0.268 0.000 0.752 125 L CB -0.556 41.683 42.059 0.301 0.000 0.899 125 L HN 0.297 nan 8.230 nan 0.000 0.433 126 D N 0.151 120.701 120.400 0.250 0.000 2.084 126 D HA -0.199 4.446 4.640 0.007 0.000 0.194 126 D C 2.172 178.555 176.300 0.139 0.000 0.990 126 D CA 1.391 55.514 54.000 0.206 0.000 0.826 126 D CB 0.139 41.064 40.800 0.207 0.000 0.971 126 D HN 0.065 nan 8.370 nan 0.000 0.453 127 K N -0.879 119.596 120.400 0.124 0.000 2.103 127 K HA -0.156 4.169 4.320 0.007 0.000 0.207 127 K C 2.050 178.717 176.600 0.111 0.000 1.048 127 K CA 0.967 57.308 56.287 0.090 0.000 0.930 127 K CB -0.324 32.223 32.500 0.078 0.000 0.716 127 K HN 0.211 nan 8.250 nan 0.000 0.444 128 F N 1.601 121.558 119.950 0.011 0.000 2.113 128 F HA -0.131 4.400 4.527 0.006 0.000 0.297 128 F C 1.703 177.489 175.800 -0.023 0.000 1.103 128 F CA 1.300 59.294 58.000 -0.010 0.000 1.248 128 F CB -0.251 38.742 39.000 -0.011 0.000 0.999 128 F HN -0.123 nan 8.300 nan 0.000 0.475 129 L N -0.132 121.037 121.223 -0.091 0.000 2.141 129 L HA -0.135 4.210 4.340 0.007 0.000 0.209 129 L C 2.757 179.526 176.870 -0.169 0.000 1.094 129 L CA 0.981 55.705 54.840 -0.194 0.000 0.763 129 L CB -1.122 40.942 42.059 0.008 0.000 0.908 129 L HN 0.263 nan 8.230 nan 0.000 0.437 130 A N -0.612 122.155 122.820 -0.089 0.000 1.902 130 A HA -0.183 4.141 4.320 0.007 0.000 0.217 130 A C 2.512 180.008 177.584 -0.148 0.000 1.181 130 A CA 2.058 54.043 52.037 -0.087 0.000 0.623 130 A CB -0.547 18.430 19.000 -0.038 0.000 0.818 130 A HN 0.355 nan 8.150 nan 0.000 0.443 131 S N -0.505 115.097 115.700 -0.164 0.000 2.368 131 S HA -0.109 4.365 4.470 0.007 0.000 0.224 131 S C 1.872 176.316 174.600 -0.259 0.000 1.029 131 S CA 1.329 59.422 58.200 -0.178 0.000 0.988 131 S CB -0.389 62.740 63.200 -0.118 0.000 0.838 131 S HN 0.331 nan 8.310 nan 0.000 0.462 132 V N 1.535 121.218 119.914 -0.385 0.000 2.407 132 V HA -0.149 3.976 4.120 0.007 0.000 0.248 132 V C 2.416 178.321 176.094 -0.315 0.000 1.055 132 V CA 1.760 63.823 62.300 -0.394 0.000 1.049 132 V CB -0.798 30.681 31.823 -0.573 0.000 0.662 132 V HN 0.417 nan 8.190 nan 0.000 0.455 133 S N -0.455 115.072 115.700 -0.288 0.000 2.356 133 S HA -0.203 4.271 4.470 0.007 0.000 0.223 133 S C 2.111 176.420 174.600 -0.485 0.000 1.032 133 S CA 1.984 59.965 58.200 -0.365 0.000 1.005 133 S CB -0.408 62.668 63.200 -0.207 0.000 0.867 133 S HN 0.672 nan 8.310 nan 0.000 0.449 134 T N 2.047 116.403 114.554 -0.330 0.000 2.684 134 T HA -0.076 4.278 4.350 0.007 0.000 0.267 134 T C 1.915 176.443 174.700 -0.288 0.000 1.036 134 T CA 1.311 63.238 62.100 -0.288 0.000 1.148 134 T CB -0.425 68.329 68.868 -0.189 0.000 0.863 134 T HN 0.170 nan 8.240 nan 0.000 0.436 135 V N 1.417 121.177 119.914 -0.258 0.000 2.343 135 V HA -0.070 4.054 4.120 0.007 0.000 0.247 135 V C 2.422 178.368 176.094 -0.246 0.000 1.051 135 V CA 1.368 63.543 62.300 -0.208 0.000 1.036 135 V CB -0.569 31.154 31.823 -0.168 0.000 0.654 135 V HN 0.460 nan 8.190 nan 0.000 0.451 136 L N 0.578 121.589 121.223 -0.354 0.000 2.376 136 L HA -0.071 4.273 4.340 0.007 0.000 0.219 136 L C 2.154 178.760 176.870 -0.441 0.000 1.133 136 L CA 1.790 56.396 54.840 -0.390 0.000 0.816 136 L CB -0.607 41.166 42.059 -0.476 0.000 0.933 136 L HN 0.607 nan 8.230 nan 0.000 0.449 137 T N -5.564 108.627 114.554 -0.605 0.000 3.129 137 T HA 0.047 4.401 4.350 0.007 0.000 0.267 137 T C 1.649 176.123 174.700 -0.377 0.000 1.018 137 T CA 0.348 61.986 62.100 -0.770 0.000 0.903 137 T CB 0.234 68.435 68.868 -1.111 0.000 1.067 137 T HN 0.258 nan 8.240 nan 0.000 0.549 138 S N 1.886 117.460 115.700 -0.210 0.000 2.428 138 S HA 0.066 4.541 4.470 0.007 0.000 0.230 138 S C 1.546 176.137 174.600 -0.014 0.000 1.014 138 S CA 0.200 58.334 58.200 -0.109 0.000 0.957 138 S CB -0.437 62.701 63.200 -0.103 0.000 0.784 138 S HN 0.541 nan 8.310 nan 0.000 0.499 139 K N -0.063 120.360 120.400 0.038 0.000 2.446 139 K HA 0.288 4.612 4.320 0.007 0.000 0.203 139 K C 0.419 177.081 176.600 0.103 0.000 1.027 139 K CA -0.229 56.090 56.287 0.054 0.000 1.166 139 K CB -0.095 32.395 32.500 -0.017 0.000 0.869 139 K HN 0.453 nan 8.250 nan 0.000 0.504 140 Y N 1.696 121.944 120.300 -0.086 0.000 2.274 140 Y HA -0.223 4.330 4.550 0.005 0.000 0.290 140 Y C 1.183 177.085 175.900 0.003 0.000 1.145 140 Y CA 0.671 58.738 58.100 -0.055 0.000 1.203 140 Y CB 0.340 38.769 38.460 -0.052 0.000 0.984 140 Y HN 0.167 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.590 120.500 0.149 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.157 56.100 0.096 0.000 0.921 141 R CB 0.000 30.353 30.300 0.088 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535