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 1lft_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 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 2.044 123.280 121.223 0.021 0.000 2.219 2 L HA -0.078 4.262 4.340 -0.000 0.000 0.644 2 L C 0.273 177.154 176.870 0.019 0.000 1.007 2 L CA 0.471 55.330 54.840 0.032 0.000 1.349 2 L CB -1.474 40.617 42.059 0.054 0.000 2.072 2 L HN 0.678 nan 8.230 nan 0.000 0.986 3 S N 2.636 118.344 115.700 0.013 0.000 2.614 3 S HA 0.491 4.961 4.470 -0.000 0.000 0.265 3 S C -0.858 173.745 174.600 0.006 0.000 1.303 3 S CA -0.569 57.635 58.200 0.007 0.000 1.000 3 S CB 1.226 64.427 63.200 0.003 0.000 0.935 3 S HN 0.566 nan 8.310 nan 0.000 0.551 4 P HA -0.092 nan 4.420 nan 0.000 0.221 4 P C 1.179 178.479 177.300 -0.001 0.000 1.145 4 P CA 1.544 64.645 63.100 0.002 0.000 0.795 4 P CB -0.248 31.453 31.700 0.001 0.000 0.775 5 A N 0.136 122.955 122.820 -0.002 0.000 1.930 5 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 5 A C 2.047 179.628 177.584 -0.006 0.000 1.176 5 A CA 1.303 53.337 52.037 -0.004 0.000 0.632 5 A CB -0.858 18.139 19.000 -0.005 0.000 0.819 5 A HN 0.031 nan 8.150 nan 0.000 0.445 6 D N 0.270 120.669 120.400 -0.002 0.000 2.097 6 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 6 D C 1.844 178.136 176.300 -0.014 0.000 0.984 6 D CA 1.310 55.310 54.000 0.001 0.000 0.826 6 D CB -0.269 40.543 40.800 0.019 0.000 0.973 6 D HN 0.440 nan 8.370 nan 0.000 0.460 7 K N 0.139 120.532 120.400 -0.011 0.000 2.063 7 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 7 K C 2.163 178.739 176.600 -0.040 0.000 1.048 7 K CA 1.313 57.583 56.287 -0.028 0.000 0.928 7 K CB -0.198 32.297 32.500 -0.009 0.000 0.713 7 K HN 0.048 nan 8.250 nan 0.000 0.442 8 T N 0.812 115.353 114.554 -0.022 0.000 2.821 8 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 8 T C 1.491 176.181 174.700 -0.017 0.000 1.046 8 T CA 1.265 63.355 62.100 -0.016 0.000 1.139 8 T CB -0.248 68.616 68.868 -0.007 0.000 0.871 8 T HN 0.329 nan 8.240 nan 0.000 0.454 9 N N 0.263 118.951 118.700 -0.019 0.000 2.188 9 N HA -0.052 4.688 4.740 -0.000 0.000 0.184 9 N C 1.778 177.275 175.510 -0.022 0.000 1.018 9 N CA 0.637 53.679 53.050 -0.013 0.000 0.858 9 N CB -0.009 38.472 38.487 -0.011 0.000 0.989 9 N HN 0.118 nan 8.380 nan 0.000 0.426 10 V N 1.608 121.475 119.914 -0.078 0.000 2.379 10 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 10 V C 1.966 177.990 176.094 -0.116 0.000 1.044 10 V CA 1.481 63.675 62.300 -0.177 0.000 1.036 10 V CB -0.285 31.284 31.823 -0.423 0.000 0.664 10 V HN 0.251 nan 8.190 nan 0.000 0.453 11 K N 0.392 120.742 120.400 -0.083 0.000 2.097 11 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 11 K C 2.268 178.900 176.600 0.052 0.000 1.050 11 K CA 1.428 57.707 56.287 -0.015 0.000 0.938 11 K CB -0.329 32.157 32.500 -0.023 0.000 0.718 11 K HN 0.470 nan 8.250 nan 0.000 0.442 12 A N 1.558 124.399 122.820 0.035 0.000 1.897 12 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 12 A C 2.383 180.012 177.584 0.074 0.000 1.181 12 A CA 1.569 53.633 52.037 0.045 0.000 0.620 12 A CB -0.553 18.465 19.000 0.029 0.000 0.821 12 A HN 0.297 nan 8.150 nan 0.000 0.443 13 A N -1.642 121.236 122.820 0.096 0.000 1.930 13 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 13 A C 2.130 179.831 177.584 0.195 0.000 1.175 13 A CA 1.186 53.307 52.037 0.140 0.000 0.627 13 A CB -0.839 18.257 19.000 0.160 0.000 0.815 13 A HN 0.813 nan 8.150 nan 0.000 0.443 14 W N 0.608 121.893 121.300 -0.025 0.000 2.388 14 W HA -0.118 4.542 4.660 -0.000 0.000 0.294 14 W C 2.145 178.664 176.519 0.000 0.000 1.212 14 W CA 1.100 58.436 57.345 -0.014 0.000 1.271 14 W CB -0.209 29.206 29.460 -0.075 0.000 1.126 14 W HN 0.432 nan 8.180 nan 0.000 0.535 15 G N 0.887 109.747 108.800 0.099 0.000 2.446 15 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 15 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 15 G C 1.496 176.370 174.900 -0.042 0.000 1.168 15 G CA 0.768 45.875 45.100 0.012 0.000 0.771 15 G HN 0.035 nan 8.290 nan 0.000 0.551 16 K N 0.317 120.710 120.400 -0.011 0.000 2.442 16 K HA 0.033 4.353 4.320 -0.000 0.000 0.198 16 K C 2.339 178.914 176.600 -0.041 0.000 1.044 16 K CA 0.328 56.610 56.287 -0.008 0.000 0.948 16 K CB -0.145 32.373 32.500 0.030 0.000 0.762 16 K HN 0.335 nan 8.250 nan 0.000 0.472 17 V N 0.031 119.857 119.914 -0.148 0.000 2.725 17 V HA -0.040 4.080 4.120 -0.000 0.000 0.247 17 V C 1.707 177.618 176.094 -0.306 0.000 1.058 17 V CA 1.144 63.289 62.300 -0.259 0.000 1.080 17 V CB -0.640 30.829 31.823 -0.590 0.000 0.713 17 V HN 0.525 nan 8.190 nan 0.000 0.465 18 G N 0.987 109.616 108.800 -0.285 0.000 2.660 18 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.338 18 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.338 18 G C 1.194 175.919 174.900 -0.291 0.000 1.336 18 G CA 0.969 45.931 45.100 -0.230 0.000 0.990 18 G HN 1.059 nan 8.290 nan 0.000 0.537 19 A N -1.153 121.495 122.820 -0.287 0.000 2.259 19 A HA 0.080 4.400 4.320 -0.000 0.000 0.212 19 A C 1.755 179.047 177.584 -0.487 0.000 1.178 19 A CA 1.952 53.782 52.037 -0.345 0.000 0.734 19 A CB -0.505 18.295 19.000 -0.332 0.000 0.774 19 A HN 0.693 nan 8.150 nan 0.000 0.481 20 H N -1.133 117.628 119.070 -0.515 0.000 2.553 20 H HA 0.241 4.797 4.556 -0.000 0.000 0.265 20 H C 2.330 177.109 175.328 -0.915 0.000 0.964 20 H CA 0.621 56.176 56.048 -0.822 0.000 1.156 20 H CB -0.059 28.890 29.762 -1.355 0.000 1.411 20 H HN 0.563 nan 8.280 nan 0.000 0.558 21 A N 1.176 123.674 122.820 -0.536 0.000 1.859 21 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 21 A C 2.788 180.288 177.584 -0.141 0.000 1.209 21 A CA 2.073 53.894 52.037 -0.360 0.000 0.639 21 A CB -1.347 17.514 19.000 -0.232 0.000 0.835 21 A HN 0.461 nan 8.150 nan 0.000 0.450 22 G N -0.798 107.935 108.800 -0.111 0.000 2.513 22 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 22 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 22 G C 1.428 176.326 174.900 -0.002 0.000 1.160 22 G CA 1.236 46.317 45.100 -0.032 0.000 0.767 22 G HN 0.710 nan 8.290 nan 0.000 0.571 23 E N -0.426 119.746 120.200 -0.047 0.000 2.051 23 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 23 E C 2.237 178.958 176.600 0.202 0.000 0.991 23 E CA 1.021 57.451 56.400 0.050 0.000 0.799 23 E CB -0.332 29.392 29.700 0.039 0.000 0.748 23 E HN 0.722 nan 8.360 nan 0.000 0.449 24 Y N 0.195 120.483 120.300 -0.020 0.000 2.333 24 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 24 Y C 2.599 178.530 175.900 0.051 0.000 1.144 24 Y CA 0.071 58.174 58.100 0.005 0.000 1.228 24 Y CB -0.192 38.246 38.460 -0.037 0.000 0.985 24 Y HN 0.171 nan 8.280 nan 0.000 0.542 25 G N 0.034 108.965 108.800 0.217 0.000 2.402 25 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 25 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 25 G C 1.822 176.791 174.900 0.115 0.000 1.162 25 G CA 0.798 45.994 45.100 0.160 0.000 0.777 25 G HN 0.424 nan 8.290 nan 0.000 0.539 26 A N 0.369 123.257 122.820 0.115 0.000 2.015 26 A HA 0.061 4.381 4.320 -0.000 0.000 0.219 26 A C 2.096 179.735 177.584 0.092 0.000 1.163 26 A CA 1.845 53.944 52.037 0.104 0.000 0.646 26 A CB -0.295 18.758 19.000 0.089 0.000 0.806 26 A HN 0.466 nan 8.150 nan 0.000 0.448 27 E N -0.243 120.022 120.200 0.108 0.000 2.107 27 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 27 E C 2.122 178.740 176.600 0.031 0.000 0.982 27 E CA 0.746 57.200 56.400 0.091 0.000 0.809 27 E CB -0.158 29.615 29.700 0.122 0.000 0.756 27 E HN 0.555 nan 8.360 nan 0.000 0.459 28 A N 0.925 123.759 122.820 0.023 0.000 1.898 28 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 28 A C 2.137 179.655 177.584 -0.109 0.000 1.181 28 A CA 0.796 52.818 52.037 -0.026 0.000 0.620 28 A CB -0.561 18.446 19.000 0.012 0.000 0.819 28 A HN 0.246 nan 8.150 nan 0.000 0.442 29 L N -0.711 120.430 121.223 -0.137 0.000 2.012 29 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 29 L C 2.691 179.272 176.870 -0.481 0.000 1.073 29 L CA 2.026 56.627 54.840 -0.398 0.000 0.748 29 L CB -0.504 41.435 42.059 -0.201 0.000 0.891 29 L HN 0.612 nan 8.230 nan 0.000 0.431 30 E N 0.317 120.467 120.200 -0.083 0.000 2.058 30 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 30 E C 2.350 178.962 176.600 0.019 0.000 0.997 30 E CA 1.285 57.739 56.400 0.090 0.000 0.801 30 E CB 0.044 29.835 29.700 0.151 0.000 0.746 30 E HN 0.323 nan 8.360 nan 0.000 0.450 31 R N -0.127 120.353 120.500 -0.033 0.000 2.127 31 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 31 R C 2.497 178.774 176.300 -0.040 0.000 1.134 31 R CA 1.733 57.809 56.100 -0.040 0.000 0.975 31 R CB -0.273 29.994 30.300 -0.056 0.000 0.865 31 R HN 0.375 nan 8.270 nan 0.000 0.447 32 M N -0.297 119.247 119.600 -0.093 0.000 2.200 32 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 32 M C 1.121 177.441 176.300 0.033 0.000 1.066 32 M CA 1.584 56.884 55.300 0.001 0.000 1.127 32 M CB 0.094 32.583 32.600 -0.186 0.000 1.379 32 M HN 0.004 nan 8.290 nan 0.000 0.420 33 F N 0.584 120.564 119.950 0.050 0.000 2.186 33 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 33 F C 1.922 177.730 175.800 0.014 0.000 1.090 33 F CA 1.043 59.060 58.000 0.028 0.000 1.307 33 F CB -1.017 37.973 39.000 -0.017 0.000 1.019 33 F HN 0.146 nan 8.300 nan 0.000 0.489 34 L N -1.099 120.215 121.223 0.151 0.000 2.127 34 L HA -0.052 4.288 4.340 -0.000 0.000 0.203 34 L C 2.409 179.231 176.870 -0.080 0.000 1.080 34 L CA 1.369 56.233 54.840 0.041 0.000 0.768 34 L CB -1.285 40.785 42.059 0.018 0.000 0.924 34 L HN -0.058 nan 8.230 nan 0.000 0.444 35 S N -1.161 114.412 115.700 -0.212 0.000 2.371 35 S HA 0.054 4.524 4.470 -0.000 0.000 0.224 35 S C 0.377 174.507 174.600 -0.784 0.000 1.029 35 S CA 0.733 58.581 58.200 -0.587 0.000 0.978 35 S CB -0.146 62.529 63.200 -0.875 0.000 0.833 35 S HN 0.231 nan 8.310 nan 0.000 0.466 36 F N 0.815 120.807 119.950 0.070 0.000 2.453 36 F HA 0.398 4.925 4.527 -0.000 0.000 0.358 36 F C -2.266 173.605 175.800 0.119 0.000 1.129 36 F CA -2.266 55.782 58.000 0.080 0.000 1.200 36 F CB 1.133 40.172 39.000 0.065 0.000 1.431 36 F HN -0.035 nan 8.300 nan 0.000 0.503 37 P HA -0.191 nan 4.420 nan 0.000 0.217 37 P C 1.877 179.297 177.300 0.200 0.000 1.148 37 P CA 1.438 64.643 63.100 0.175 0.000 0.828 37 P CB 0.185 31.947 31.700 0.103 0.000 0.783 38 T N -1.600 113.081 114.554 0.212 0.000 3.077 38 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 38 T C 1.412 176.270 174.700 0.263 0.000 1.146 38 T CA 1.775 63.993 62.100 0.197 0.000 1.091 38 T CB -0.789 68.184 68.868 0.175 0.000 0.892 38 T HN 0.287 nan 8.240 nan 0.000 0.533 39 T N -1.967 112.785 114.554 0.330 0.000 3.037 39 T HA 0.225 4.575 4.350 -0.000 0.000 0.251 39 T C 1.746 176.777 174.700 0.551 0.000 1.079 39 T CA 0.004 62.367 62.100 0.437 0.000 1.067 39 T CB -0.060 69.012 68.868 0.341 0.000 0.948 39 T HN 0.294 nan 8.240 nan 0.000 0.496 40 K N 0.972 121.604 120.400 0.387 0.000 2.280 40 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 40 K C 2.278 178.990 176.600 0.187 0.000 1.047 40 K CA 1.234 57.645 56.287 0.207 0.000 0.942 40 K CB -0.433 32.097 32.500 0.051 0.000 0.739 40 K HN 0.339 nan 8.250 nan 0.000 0.457 41 T N -0.134 114.518 114.554 0.163 0.000 3.025 41 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 41 T C 1.064 175.688 174.700 -0.126 0.000 1.126 41 T CA 1.007 63.099 62.100 -0.013 0.000 1.105 41 T CB -0.119 68.683 68.868 -0.111 0.000 0.884 41 T HN 0.234 nan 8.240 nan 0.000 0.522 42 Y N -0.812 119.551 120.300 0.104 0.000 2.500 42 Y HA 0.346 4.896 4.550 -0.000 0.000 0.270 42 Y C 0.299 175.970 175.900 -0.382 0.000 1.134 42 Y CA -0.183 57.862 58.100 -0.092 0.000 1.293 42 Y CB 0.424 38.835 38.460 -0.083 0.000 1.063 42 Y HN 0.203 nan 8.280 nan 0.000 0.534 43 F N -0.526 119.374 119.950 -0.083 0.000 2.627 43 F HA 0.368 4.895 4.527 -0.000 0.000 0.329 43 F C -2.002 173.695 175.800 -0.172 0.000 1.378 43 F CA -2.768 55.013 58.000 -0.365 0.000 1.134 43 F CB 0.444 38.974 39.000 -0.785 0.000 1.229 43 F HN -0.084 nan 8.300 nan 0.000 0.537 44 P HA -0.190 nan 4.420 nan 0.000 0.216 44 P C 1.524 178.954 177.300 0.216 0.000 1.153 44 P CA 1.529 64.712 63.100 0.138 0.000 0.848 44 P CB -0.109 31.650 31.700 0.100 0.000 0.787 45 H N -2.083 117.063 119.070 0.126 0.000 2.562 45 H HA 0.130 4.686 4.556 -0.000 0.000 0.274 45 H C 0.044 175.612 175.328 0.399 0.000 1.038 45 H CA -0.090 56.084 56.048 0.209 0.000 1.161 45 H CB -1.495 28.377 29.762 0.183 0.000 1.318 45 H HN 0.187 nan 8.280 nan 0.000 0.617 46 F N 0.770 120.597 119.950 -0.205 0.000 2.507 46 F HA 0.219 4.746 4.527 -0.000 0.000 0.327 46 F C 0.486 176.213 175.800 -0.122 0.000 1.068 46 F CA -1.382 56.506 58.000 -0.188 0.000 0.965 46 F CB 1.910 40.792 39.000 -0.197 0.000 1.192 46 F HN -0.007 nan 8.300 nan 0.000 0.476 47 D N 3.044 123.466 120.400 0.037 0.000 2.396 47 D HA 0.154 4.794 4.640 -0.000 0.000 0.225 47 D C 0.092 176.384 176.300 -0.013 0.000 1.121 47 D CA -0.265 53.734 54.000 -0.001 0.000 0.853 47 D CB 1.347 42.132 40.800 -0.026 0.000 1.043 47 D HN 0.298 nan 8.370 nan 0.000 0.500 48 L N 3.244 124.433 121.223 -0.057 0.000 2.645 48 L HA 0.035 4.375 4.340 -0.000 0.000 0.235 48 L C 1.254 178.122 176.870 -0.003 0.000 1.150 48 L CA 0.175 54.949 54.840 -0.109 0.000 0.911 48 L CB -1.388 40.487 42.059 -0.307 0.000 1.077 48 L HN 0.326 nan 8.230 nan 0.000 0.438 49 S N -2.708 113.002 115.700 0.017 0.000 2.596 49 S HA -0.011 4.459 4.470 -0.000 0.000 0.260 49 S C 1.425 176.083 174.600 0.098 0.000 1.336 49 S CA -0.066 58.168 58.200 0.058 0.000 0.993 49 S CB 0.679 63.905 63.200 0.043 0.000 0.923 49 S HN 0.417 nan 8.310 nan 0.000 0.567 50 H N 1.942 121.030 119.070 0.030 0.000 2.257 50 H HA -0.087 4.469 4.556 -0.000 0.000 0.292 50 H C 2.061 177.413 175.328 0.039 0.000 1.075 50 H CA 2.466 58.537 56.048 0.038 0.000 1.212 50 H CB -1.046 28.733 29.762 0.028 0.000 1.354 50 H HN 0.777 nan 8.280 nan 0.000 0.497 51 G N -0.138 108.550 108.800 -0.187 0.000 3.061 51 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.208 51 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.208 51 G C 0.208 175.037 174.900 -0.118 0.000 1.175 51 G CA 0.464 45.424 45.100 -0.233 0.000 0.812 51 G HN 0.549 nan 8.290 nan 0.000 0.523 52 S N 0.183 115.838 115.700 -0.075 0.000 2.784 52 S HA 0.214 4.684 4.470 -0.000 0.000 0.322 52 S C 1.786 176.349 174.600 -0.061 0.000 1.234 52 S CA 0.287 58.455 58.200 -0.053 0.000 1.064 52 S CB 0.617 63.800 63.200 -0.028 0.000 0.787 52 S HN 0.516 nan 8.310 nan 0.000 0.506 53 A N 4.832 127.611 122.820 -0.069 0.000 2.066 53 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 53 A C 2.072 179.604 177.584 -0.087 0.000 1.157 53 A CA 1.036 53.035 52.037 -0.064 0.000 0.670 53 A CB -0.292 18.673 19.000 -0.058 0.000 0.804 53 A HN 0.943 nan 8.150 nan 0.000 0.453 54 Q N -0.582 119.122 119.800 -0.160 0.000 2.049 54 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 54 Q C 1.987 177.884 176.000 -0.173 0.000 0.971 54 Q CA 1.496 57.101 55.803 -0.329 0.000 0.833 54 Q CB -0.297 28.052 28.738 -0.648 0.000 0.896 54 Q HN 0.445 nan 8.270 nan 0.000 0.434 55 V N 1.282 121.188 119.914 -0.013 0.000 2.626 55 V HA -0.232 3.888 4.120 -0.000 0.000 0.252 55 V C 2.190 178.385 176.094 0.168 0.000 1.067 55 V CA 1.673 64.096 62.300 0.204 0.000 1.081 55 V CB -0.347 31.600 31.823 0.207 0.000 0.686 55 V HN 0.226 nan 8.190 nan 0.000 0.468 56 K N 1.285 121.725 120.400 0.067 0.000 2.001 56 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 56 K C 2.072 178.716 176.600 0.073 0.000 1.048 56 K CA 1.806 58.122 56.287 0.049 0.000 0.932 56 K CB -1.063 31.437 32.500 -0.001 0.000 0.715 56 K HN 0.360 nan 8.250 nan 0.000 0.437 57 G N -1.158 107.679 108.800 0.061 0.000 2.471 57 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.219 57 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.219 57 G C 1.385 176.381 174.900 0.159 0.000 1.125 57 G CA 1.096 46.242 45.100 0.076 0.000 0.775 57 G HN 0.487 nan 8.290 nan 0.000 0.548 58 H N 0.435 119.583 119.070 0.130 0.000 2.448 58 H HA 0.106 4.662 4.556 -0.000 0.000 0.292 58 H C 2.636 178.084 175.328 0.200 0.000 1.035 58 H CA 1.393 57.584 56.048 0.239 0.000 1.349 58 H CB -0.347 29.686 29.762 0.451 0.000 1.425 58 H HN 0.176 nan 8.280 nan 0.000 0.539 59 G N 0.592 109.474 108.800 0.137 0.000 2.442 59 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 59 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 59 G C 1.559 176.484 174.900 0.042 0.000 1.141 59 G CA 0.749 45.891 45.100 0.070 0.000 0.763 59 G HN 0.387 nan 8.290 nan 0.000 0.554 60 K N 0.437 120.865 120.400 0.046 0.000 2.057 60 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 60 K C 2.541 179.165 176.600 0.039 0.000 1.049 60 K CA 1.199 57.511 56.287 0.042 0.000 0.931 60 K CB -0.137 32.386 32.500 0.037 0.000 0.714 60 K HN 0.222 nan 8.250 nan 0.000 0.440 61 K N 0.646 121.052 120.400 0.009 0.000 2.002 61 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 61 K C 2.158 178.754 176.600 -0.007 0.000 1.048 61 K CA 1.446 57.733 56.287 0.001 0.000 0.930 61 K CB -0.269 32.215 32.500 -0.026 0.000 0.714 61 K HN -0.068 nan 8.250 nan 0.000 0.438 62 V N 1.527 121.394 119.914 -0.079 0.000 2.287 62 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 62 V C 2.404 178.555 176.094 0.095 0.000 1.053 62 V CA 2.121 64.418 62.300 -0.006 0.000 1.027 62 V CB -0.791 31.017 31.823 -0.025 0.000 0.646 62 V HN 0.396 nan 8.190 nan 0.000 0.447 63 A N -0.186 122.715 122.820 0.136 0.000 1.883 63 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 63 A C 1.994 179.732 177.584 0.257 0.000 1.186 63 A CA 2.099 54.292 52.037 0.261 0.000 0.624 63 A CB -0.691 18.433 19.000 0.208 0.000 0.822 63 A HN 0.536 nan 8.150 nan 0.000 0.444 64 D N -0.204 120.289 120.400 0.156 0.000 2.263 64 D HA 0.009 4.649 4.640 -0.000 0.000 0.208 64 D C 2.063 178.433 176.300 0.116 0.000 0.971 64 D CA 1.233 55.314 54.000 0.136 0.000 0.867 64 D CB -0.211 40.644 40.800 0.090 0.000 0.929 64 D HN 0.454 nan 8.370 nan 0.000 0.492 65 A N 0.206 123.085 122.820 0.098 0.000 1.930 65 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 65 A C 2.299 179.910 177.584 0.044 0.000 1.176 65 A CA 0.443 52.521 52.037 0.068 0.000 0.632 65 A CB -0.438 18.596 19.000 0.057 0.000 0.819 65 A HN 0.177 nan 8.150 nan 0.000 0.445 66 L N -0.728 120.525 121.223 0.050 0.000 2.109 66 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 66 L C 2.638 179.439 176.870 -0.115 0.000 1.086 66 L CA 1.621 56.432 54.840 -0.048 0.000 0.760 66 L CB -0.875 41.109 42.059 -0.126 0.000 0.910 66 L HN 0.304 nan 8.230 nan 0.000 0.437 67 T N -0.569 114.016 114.554 0.051 0.000 2.833 67 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 67 T C 1.808 176.526 174.700 0.031 0.000 1.054 67 T CA 1.206 63.377 62.100 0.118 0.000 1.135 67 T CB -0.258 68.796 68.868 0.309 0.000 0.869 67 T HN 0.286 nan 8.240 nan 0.000 0.466 68 N N 1.179 119.908 118.700 0.048 0.000 2.142 68 N HA -0.029 4.711 4.740 -0.000 0.000 0.186 68 N C 2.097 177.646 175.510 0.065 0.000 1.023 68 N CA 1.405 54.489 53.050 0.057 0.000 0.852 68 N CB -0.259 38.281 38.487 0.087 0.000 0.998 68 N HN 0.395 nan 8.380 nan 0.000 0.424 69 A N 0.666 123.520 122.820 0.056 0.000 1.877 69 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 69 A C 2.533 180.197 177.584 0.134 0.000 1.186 69 A CA 1.437 53.534 52.037 0.100 0.000 0.620 69 A CB -0.847 18.196 19.000 0.071 0.000 0.822 69 A HN 0.156 nan 8.150 nan 0.000 0.443 70 V N -0.471 119.445 119.914 0.003 0.000 2.407 70 V HA -0.085 4.035 4.120 -0.000 0.000 0.248 70 V C 1.880 177.921 176.094 -0.089 0.000 1.055 70 V CA 1.511 63.711 62.300 -0.166 0.000 1.049 70 V CB -0.886 30.683 31.823 -0.423 0.000 0.662 70 V HN 0.577 nan 8.190 nan 0.000 0.455 71 A N -1.113 121.651 122.820 -0.092 0.000 3.175 71 A HA 0.535 4.855 4.320 -0.000 0.000 0.289 71 A C 0.278 177.673 177.584 -0.315 0.000 1.429 71 A CA -0.003 51.926 52.037 -0.180 0.000 1.155 71 A CB -0.695 18.176 19.000 -0.215 0.000 1.169 71 A HN 0.774 nan 8.150 nan 0.000 0.574 72 H N -0.736 118.341 119.070 0.012 0.000 4.125 72 H HA -0.122 4.434 4.556 -0.000 0.000 0.527 72 H C 0.940 176.279 175.328 0.018 0.000 1.632 72 H CA 0.287 56.342 56.048 0.012 0.000 1.065 72 H CB -0.808 28.961 29.762 0.010 0.000 2.830 72 H HN 0.417 nan 8.280 nan 0.000 0.478 73 V N 0.576 120.567 119.914 0.128 0.000 2.380 73 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 73 V C 1.512 177.653 176.094 0.079 0.000 1.063 73 V CA 2.660 65.026 62.300 0.110 0.000 1.055 73 V CB -0.045 31.827 31.823 0.081 0.000 0.657 73 V HN 0.423 nan 8.190 nan 0.000 0.455 74 D N -0.235 120.205 120.400 0.068 0.000 2.371 74 D HA 0.016 4.656 4.640 -0.000 0.000 0.234 74 D C 0.430 176.744 176.300 0.024 0.000 1.049 74 D CA 0.998 55.022 54.000 0.041 0.000 0.907 74 D CB 0.118 40.940 40.800 0.036 0.000 0.891 74 D HN 0.626 nan 8.370 nan 0.000 0.531 75 D N -0.616 119.800 120.400 0.027 0.000 3.453 75 D HA 0.104 4.744 4.640 -0.000 0.000 0.312 75 D C 1.255 177.545 176.300 -0.017 0.000 1.349 75 D CA -0.126 53.867 54.000 -0.012 0.000 0.739 75 D CB -0.105 40.667 40.800 -0.045 0.000 1.312 75 D HN -0.159 nan 8.370 nan 0.000 0.628 76 M N 0.463 120.059 119.600 -0.005 0.000 2.065 76 M HA -0.024 4.456 4.480 -0.000 0.000 0.259 76 M C -0.737 175.532 176.300 -0.052 0.000 1.069 76 M CA 1.839 57.126 55.300 -0.021 0.000 1.110 76 M CB -1.001 31.572 32.600 -0.046 0.000 1.328 76 M HN 0.161 nan 8.290 nan 0.000 0.405 77 P HA -0.252 nan 4.420 nan 0.000 0.219 77 P C 0.734 177.993 177.300 -0.067 0.000 1.161 77 P CA 2.160 65.217 63.100 -0.072 0.000 0.909 77 P CB -0.388 31.274 31.700 -0.063 0.000 0.793 78 N N 0.082 118.744 118.700 -0.063 0.000 2.135 78 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 78 N C 1.912 177.382 175.510 -0.067 0.000 1.027 78 N CA 1.716 54.726 53.050 -0.066 0.000 0.849 78 N CB -1.025 37.417 38.487 -0.075 0.000 1.002 78 N HN 0.013 nan 8.380 nan 0.000 0.425 79 A N 0.345 123.121 122.820 -0.073 0.000 1.940 79 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 79 A C 1.974 179.548 177.584 -0.017 0.000 1.176 79 A CA 1.242 53.250 52.037 -0.049 0.000 0.631 79 A CB -0.630 18.364 19.000 -0.010 0.000 0.814 79 A HN 0.399 nan 8.150 nan 0.000 0.446 80 L N 0.279 121.482 121.223 -0.032 0.000 2.640 80 L HA 0.021 4.361 4.340 -0.000 0.000 0.230 80 L C 2.428 179.269 176.870 -0.048 0.000 1.123 80 L CA 0.640 55.459 54.840 -0.035 0.000 0.900 80 L CB -0.187 41.834 42.059 -0.063 0.000 1.146 80 L HN 0.545 nan 8.230 nan 0.000 0.484 81 S N 1.324 116.991 115.700 -0.055 0.000 2.381 81 S HA -0.351 4.119 4.470 -0.000 0.000 0.230 81 S C 2.190 176.756 174.600 -0.056 0.000 1.052 81 S CA 1.473 59.634 58.200 -0.066 0.000 1.068 81 S CB -0.442 62.724 63.200 -0.057 0.000 0.918 81 S HN 0.415 nan 8.310 nan 0.000 0.448 82 A N 2.180 124.984 122.820 -0.027 0.000 1.865 82 A HA 0.056 4.375 4.320 -0.000 0.000 0.217 82 A C 2.439 180.030 177.584 0.012 0.000 1.191 82 A CA 1.721 53.754 52.037 -0.007 0.000 0.623 82 A CB -1.048 17.960 19.000 0.014 0.000 0.826 82 A HN 0.575 nan 8.150 nan 0.000 0.444 83 L N -0.200 121.048 121.223 0.041 0.000 2.265 83 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 83 L C 2.783 179.735 176.870 0.137 0.000 1.117 83 L CA 1.114 56.034 54.840 0.133 0.000 0.782 83 L CB -0.366 41.770 42.059 0.128 0.000 0.914 83 L HN 0.365 nan 8.230 nan 0.000 0.441 84 S N -0.329 115.358 115.700 -0.022 0.000 2.348 84 S HA -0.194 4.276 4.470 -0.000 0.000 0.221 84 S C 1.557 176.058 174.600 -0.165 0.000 1.033 84 S CA 1.338 59.466 58.200 -0.120 0.000 1.010 84 S CB -0.232 62.859 63.200 -0.182 0.000 0.891 84 S HN 0.461 nan 8.310 nan 0.000 0.442 85 D N 1.366 121.645 120.400 -0.202 0.000 2.116 85 D HA -0.098 4.542 4.640 -0.000 0.000 0.193 85 D C 1.912 178.149 176.300 -0.103 0.000 0.998 85 D CA 0.719 54.537 54.000 -0.304 0.000 0.836 85 D CB -0.369 40.325 40.800 -0.176 0.000 0.951 85 D HN 0.209 nan 8.370 nan 0.000 0.449 86 L N 0.482 121.692 121.223 -0.021 0.000 2.131 86 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 86 L C 1.780 178.605 176.870 -0.074 0.000 1.092 86 L CA 1.808 56.633 54.840 -0.025 0.000 0.759 86 L CB -0.355 41.686 42.059 -0.029 0.000 0.903 86 L HN 0.092 nan 8.230 nan 0.000 0.435 87 H N -1.235 117.832 119.070 -0.005 0.000 2.497 87 H HA 0.148 4.704 4.556 -0.000 0.000 0.282 87 H C 1.942 177.258 175.328 -0.019 0.000 1.003 87 H CA 1.041 57.117 56.048 0.047 0.000 1.307 87 H CB 0.339 30.199 29.762 0.164 0.000 1.437 87 H HN 0.421 nan 8.280 nan 0.000 0.544 88 A N -0.796 121.965 122.820 -0.098 0.000 1.963 88 A HA 0.046 4.366 4.320 -0.000 0.000 0.207 88 A C 1.540 179.158 177.584 0.056 0.000 1.243 88 A CA 0.379 52.189 52.037 -0.379 0.000 0.728 88 A CB -0.163 18.342 19.000 -0.824 0.000 0.895 88 A HN 0.415 nan 8.150 nan 0.000 0.467 89 H N -0.709 118.337 119.070 -0.040 0.000 2.306 89 H HA 0.029 4.585 4.556 -0.000 0.000 0.307 89 H C 2.164 177.513 175.328 0.036 0.000 1.061 89 H CA 1.336 57.394 56.048 0.016 0.000 1.359 89 H CB 0.231 29.993 29.762 -0.001 0.000 1.407 89 H HN 0.390 nan 8.280 nan 0.000 0.517 90 K N 1.064 121.556 120.400 0.153 0.000 1.995 90 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 90 K C 2.105 178.746 176.600 0.068 0.000 1.041 90 K CA 0.727 57.061 56.287 0.077 0.000 0.942 90 K CB -0.021 32.498 32.500 0.032 0.000 0.731 90 K HN 0.104 nan 8.250 nan 0.000 0.439 91 L N 0.711 121.967 121.223 0.055 0.000 2.141 91 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 91 L C 0.418 177.412 176.870 0.207 0.000 1.094 91 L CA 0.390 55.281 54.840 0.086 0.000 0.763 91 L CB -0.231 41.837 42.059 0.015 0.000 0.908 91 L HN 0.282 nan 8.230 nan 0.000 0.437 92 R N 0.061 120.711 120.500 0.249 0.000 3.267 92 R HA -0.123 4.217 4.340 -0.000 0.000 0.254 92 R C -0.783 175.791 176.300 0.456 0.000 0.993 92 R CA 0.159 56.485 56.100 0.377 0.000 0.670 92 R CB -2.579 27.879 30.300 0.264 0.000 1.125 92 R HN 0.107 nan 8.270 nan 0.000 0.434 93 V N 1.440 121.612 119.914 0.430 0.000 2.521 93 V HA 0.009 4.129 4.120 -0.000 0.000 0.286 93 V C 1.317 177.624 176.094 0.356 0.000 1.034 93 V CA -0.295 62.156 62.300 0.251 0.000 1.045 93 V CB 1.183 32.995 31.823 -0.018 0.000 0.974 93 V HN 0.194 nan 8.190 nan 0.000 0.480 94 D N 6.832 127.386 120.400 0.257 0.000 2.487 94 D HA 0.028 4.668 4.640 -0.000 0.000 0.243 94 D C -1.470 174.974 176.300 0.239 0.000 1.154 94 D CA -1.259 52.864 54.000 0.203 0.000 0.876 94 D CB 1.807 42.713 40.800 0.176 0.000 1.161 94 D HN 0.262 nan 8.370 nan 0.000 0.478 95 P HA -0.168 nan 4.420 nan 0.000 0.217 95 P C 1.582 179.043 177.300 0.268 0.000 1.148 95 P CA 0.372 63.678 63.100 0.344 0.000 0.828 95 P CB 0.293 32.098 31.700 0.175 0.000 0.783 96 V N -0.110 119.881 119.914 0.128 0.000 2.392 96 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 96 V C 1.711 177.810 176.094 0.007 0.000 1.059 96 V CA 2.083 64.416 62.300 0.054 0.000 1.051 96 V CB -1.245 30.588 31.823 0.017 0.000 0.658 96 V HN 0.163 nan 8.190 nan 0.000 0.455 97 N N -0.913 117.771 118.700 -0.027 0.000 2.443 97 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 97 N C 1.520 176.886 175.510 -0.241 0.000 1.037 97 N CA 1.199 54.146 53.050 -0.172 0.000 0.896 97 N CB -0.198 38.131 38.487 -0.264 0.000 0.959 97 N HN 0.504 nan 8.380 nan 0.000 0.442 98 F N 1.372 121.277 119.950 -0.074 0.000 2.325 98 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 98 F C 2.089 177.841 175.800 -0.079 0.000 1.090 98 F CA 0.789 58.742 58.000 -0.079 0.000 1.392 98 F CB 0.059 39.012 39.000 -0.078 0.000 1.053 98 F HN -0.072 nan 8.300 nan 0.000 0.521 99 K N 0.208 120.653 120.400 0.074 0.000 2.062 99 K HA -0.077 4.242 4.320 -0.000 0.000 0.205 99 K C 2.011 178.575 176.600 -0.060 0.000 1.051 99 K CA 1.132 57.423 56.287 0.007 0.000 0.941 99 K CB -0.436 32.048 32.500 -0.027 0.000 0.719 99 K HN 0.292 nan 8.250 nan 0.000 0.440 100 L N 0.785 121.893 121.223 -0.192 0.000 2.046 100 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 100 L C 2.475 179.276 176.870 -0.114 0.000 1.077 100 L CA 0.597 55.217 54.840 -0.366 0.000 0.747 100 L CB -0.433 41.233 42.059 -0.655 0.000 0.896 100 L HN 0.144 nan 8.230 nan 0.000 0.432 101 L N -0.597 120.570 121.223 -0.093 0.000 2.027 101 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 101 L C 2.640 179.524 176.870 0.023 0.000 1.074 101 L CA 1.696 56.506 54.840 -0.049 0.000 0.745 101 L CB -0.519 41.483 42.059 -0.096 0.000 0.898 101 L HN 0.053 nan 8.230 nan 0.000 0.433 102 S N -1.125 114.605 115.700 0.050 0.000 2.387 102 S HA -0.300 4.170 4.470 -0.000 0.000 0.230 102 S C 1.980 176.658 174.600 0.130 0.000 1.035 102 S CA 1.531 59.784 58.200 0.088 0.000 1.014 102 S CB -0.750 62.501 63.200 0.085 0.000 0.836 102 S HN 0.685 nan 8.310 nan 0.000 0.466 103 H N -0.134 118.958 119.070 0.037 0.000 2.353 103 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 103 H C 2.019 177.393 175.328 0.077 0.000 1.090 103 H CA 1.685 57.774 56.048 0.069 0.000 1.327 103 H CB -0.267 29.532 29.762 0.062 0.000 1.383 103 H HN 0.414 nan 8.280 nan 0.000 0.508 104 C N 0.836 120.108 119.300 -0.045 0.000 2.435 104 C HA -0.081 4.379 4.460 -0.000 0.000 0.279 104 C C 2.852 177.786 174.990 -0.093 0.000 1.321 104 C CA 0.022 58.971 59.018 -0.115 0.000 1.752 104 C CB -0.975 26.763 27.740 -0.003 0.000 1.959 104 C HN 0.505 nan 8.230 nan 0.000 0.500 105 L N 0.440 121.658 121.223 -0.008 0.000 2.141 105 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 105 L C 2.275 179.166 176.870 0.035 0.000 1.094 105 L CA 1.671 56.545 54.840 0.057 0.000 0.763 105 L CB -1.129 41.010 42.059 0.133 0.000 0.908 105 L HN 0.355 nan 8.230 nan 0.000 0.437 106 L N -2.063 119.164 121.223 0.006 0.000 2.131 106 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 106 L C 2.376 179.106 176.870 -0.232 0.000 1.087 106 L CA 0.418 55.258 54.840 -0.000 0.000 0.767 106 L CB -0.447 41.680 42.059 0.113 0.000 0.917 106 L HN 0.030 nan 8.230 nan 0.000 0.441 107 V N -0.525 119.211 119.914 -0.296 0.000 2.427 107 V HA -0.239 3.880 4.120 -0.000 0.000 0.248 107 V C 2.535 178.402 176.094 -0.378 0.000 1.051 107 V CA 2.157 64.239 62.300 -0.362 0.000 1.048 107 V CB -0.706 30.905 31.823 -0.353 0.000 0.666 107 V HN 0.455 nan 8.190 nan 0.000 0.456 108 T N 0.391 114.770 114.554 -0.292 0.000 2.701 108 T HA -0.133 4.216 4.350 -0.000 0.000 0.263 108 T C 1.917 176.390 174.700 -0.378 0.000 1.040 108 T CA 1.382 63.301 62.100 -0.301 0.000 1.147 108 T CB -0.339 68.441 68.868 -0.147 0.000 0.865 108 T HN 0.158 nan 8.240 nan 0.000 0.426 109 L N 1.357 122.424 121.223 -0.260 0.000 2.013 109 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 109 L C 2.777 179.407 176.870 -0.401 0.000 1.073 109 L CA 1.797 56.511 54.840 -0.209 0.000 0.753 109 L CB -1.288 40.791 42.059 0.033 0.000 0.890 109 L HN 0.280 nan 8.230 nan 0.000 0.432 110 A N -1.248 121.111 122.820 -0.769 0.000 2.019 110 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 110 A C 2.206 179.416 177.584 -0.624 0.000 1.164 110 A CA 1.400 52.757 52.037 -1.134 0.000 0.644 110 A CB -0.693 17.280 19.000 -1.713 0.000 0.805 110 A HN 0.384 nan 8.150 nan 0.000 0.449 111 A N -2.269 120.200 122.820 -0.584 0.000 2.251 111 A HA 0.184 4.504 4.320 -0.000 0.000 0.209 111 A C 1.390 178.560 177.584 -0.690 0.000 1.187 111 A CA 0.617 52.306 52.037 -0.579 0.000 0.823 111 A CB -0.334 18.297 19.000 -0.615 0.000 0.846 111 A HN 0.578 nan 8.150 nan 0.000 0.486 112 H N -1.605 117.259 119.070 -0.344 0.000 3.622 112 H HA 0.320 4.876 4.556 -0.000 0.000 0.259 112 H C -0.411 174.809 175.328 -0.180 0.000 1.145 112 H CA 0.154 56.019 56.048 -0.305 0.000 1.178 112 H CB 0.579 30.007 29.762 -0.556 0.000 1.542 112 H HN 0.319 nan 8.280 nan 0.000 0.586 113 L N 3.340 124.525 121.223 -0.064 0.000 2.529 113 L HA 0.248 4.588 4.340 -0.000 0.000 0.246 113 L C -1.705 175.175 176.870 0.017 0.000 1.394 113 L CA -1.196 53.649 54.840 0.007 0.000 0.906 113 L CB 1.819 43.915 42.059 0.063 0.000 1.170 113 L HN -0.110 nan 8.230 nan 0.000 0.501 114 P HA -0.183 nan 4.420 nan 0.000 0.218 114 P C 1.299 178.637 177.300 0.064 0.000 1.149 114 P CA 1.341 64.450 63.100 0.015 0.000 0.817 114 P CB 0.623 32.316 31.700 -0.012 0.000 0.785 115 A N 0.882 123.736 122.820 0.056 0.000 1.898 115 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 115 A C 2.070 179.701 177.584 0.079 0.000 1.183 115 A CA 1.014 53.086 52.037 0.058 0.000 0.622 115 A CB -0.658 18.366 19.000 0.040 0.000 0.824 115 A HN 0.120 nan 8.150 nan 0.000 0.444 116 E N -0.902 119.358 120.200 0.099 0.000 2.435 116 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 116 E C 0.155 176.850 176.600 0.159 0.000 1.029 116 E CA 0.078 56.545 56.400 0.111 0.000 0.865 116 E CB -0.324 29.441 29.700 0.109 0.000 0.833 116 E HN 0.540 nan 8.360 nan 0.000 0.510 117 F N 3.905 123.863 119.950 0.013 0.000 2.783 117 F HA 0.030 4.556 4.527 -0.000 0.000 0.338 117 F C 0.511 176.334 175.800 0.039 0.000 1.178 117 F CA -0.384 57.623 58.000 0.012 0.000 1.343 117 F CB -0.626 38.354 39.000 -0.032 0.000 1.496 117 F HN -0.236 nan 8.300 nan 0.000 0.583 118 T N -0.940 113.592 114.554 -0.037 0.000 2.860 118 T HA 0.162 4.512 4.350 -0.000 0.000 0.299 118 T C -1.468 173.143 174.700 -0.147 0.000 1.045 118 T CA -1.539 60.531 62.100 -0.049 0.000 1.071 118 T CB 1.168 70.025 68.868 -0.018 0.000 0.985 118 T HN 0.030 nan 8.240 nan 0.000 0.537 119 P HA -0.107 nan 4.420 nan 0.000 0.217 119 P C 1.560 178.793 177.300 -0.111 0.000 1.148 119 P CA 1.487 64.533 63.100 -0.089 0.000 0.828 119 P CB -0.241 31.429 31.700 -0.050 0.000 0.783 120 A N -0.855 121.917 122.820 -0.081 0.000 1.873 120 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 120 A C 2.222 179.766 177.584 -0.067 0.000 1.186 120 A CA 1.711 53.710 52.037 -0.064 0.000 0.616 120 A CB -1.533 17.444 19.000 -0.040 0.000 0.823 120 A HN 0.052 nan 8.150 nan 0.000 0.442 121 V N -0.421 119.442 119.914 -0.085 0.000 2.667 121 V HA -0.226 3.894 4.120 -0.000 0.000 0.252 121 V C 2.304 178.335 176.094 -0.105 0.000 1.065 121 V CA 1.989 64.245 62.300 -0.073 0.000 1.083 121 V CB -1.183 30.607 31.823 -0.055 0.000 0.692 121 V HN 0.841 nan 8.190 nan 0.000 0.468 122 H N 0.601 119.426 119.070 -0.407 0.000 2.326 122 H HA -0.132 4.424 4.556 -0.000 0.000 0.301 122 H C 2.278 177.503 175.328 -0.172 0.000 1.081 122 H CA 1.335 57.075 56.048 -0.513 0.000 1.334 122 H CB 0.152 29.484 29.762 -0.717 0.000 1.385 122 H HN 0.408 nan 8.280 nan 0.000 0.504 123 A N -0.007 122.769 122.820 -0.073 0.000 1.930 123 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 123 A C 2.580 180.174 177.584 0.016 0.000 1.175 123 A CA 1.514 53.508 52.037 -0.072 0.000 0.627 123 A CB -0.802 18.137 19.000 -0.102 0.000 0.815 123 A HN 0.462 nan 8.150 nan 0.000 0.443 124 S N -0.444 115.266 115.700 0.017 0.000 2.353 124 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 124 S C 1.862 176.526 174.600 0.106 0.000 1.035 124 S CA 1.556 59.782 58.200 0.042 0.000 1.025 124 S CB -0.374 62.834 63.200 0.014 0.000 0.902 124 S HN 0.371 nan 8.310 nan 0.000 0.440 125 L N 2.352 123.653 121.223 0.130 0.000 2.012 125 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 125 L C 2.310 179.339 176.870 0.264 0.000 1.073 125 L CA 1.788 56.763 54.840 0.225 0.000 0.748 125 L CB -1.274 40.933 42.059 0.246 0.000 0.891 125 L HN 0.411 nan 8.230 nan 0.000 0.431 126 D N -0.283 120.245 120.400 0.214 0.000 2.116 126 D HA -0.257 4.382 4.640 -0.000 0.000 0.193 126 D C 1.971 178.340 176.300 0.114 0.000 0.998 126 D CA 1.508 55.611 54.000 0.172 0.000 0.836 126 D CB 0.288 41.181 40.800 0.155 0.000 0.951 126 D HN 0.305 nan 8.370 nan 0.000 0.449 127 K N -0.524 119.938 120.400 0.103 0.000 2.057 127 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 127 K C 2.118 178.768 176.600 0.084 0.000 1.049 127 K CA 1.192 57.521 56.287 0.071 0.000 0.931 127 K CB -0.432 32.106 32.500 0.064 0.000 0.714 127 K HN 0.174 nan 8.250 nan 0.000 0.440 128 F N 1.546 121.489 119.950 -0.012 0.000 2.102 128 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 128 F C 1.614 177.387 175.800 -0.045 0.000 1.105 128 F CA 1.404 59.381 58.000 -0.038 0.000 1.239 128 F CB -0.271 38.700 39.000 -0.049 0.000 0.991 128 F HN -0.112 nan 8.300 nan 0.000 0.474 129 L N -0.026 121.095 121.223 -0.171 0.000 2.201 129 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 129 L C 2.728 179.471 176.870 -0.212 0.000 1.105 129 L CA 0.927 55.603 54.840 -0.273 0.000 0.775 129 L CB -1.057 40.996 42.059 -0.009 0.000 0.913 129 L HN 0.309 nan 8.230 nan 0.000 0.440 130 A N -0.667 122.081 122.820 -0.121 0.000 1.898 130 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 130 A C 2.497 179.987 177.584 -0.157 0.000 1.181 130 A CA 1.838 53.816 52.037 -0.098 0.000 0.620 130 A CB -0.459 18.515 19.000 -0.044 0.000 0.819 130 A HN 0.359 nan 8.150 nan 0.000 0.442 131 S N -0.283 115.304 115.700 -0.188 0.000 2.383 131 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 131 S C 1.826 176.260 174.600 -0.276 0.000 1.026 131 S CA 1.374 59.456 58.200 -0.196 0.000 0.981 131 S CB -0.398 62.709 63.200 -0.155 0.000 0.818 131 S HN 0.326 nan 8.310 nan 0.000 0.472 132 V N 1.764 121.433 119.914 -0.409 0.000 2.427 132 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 132 V C 2.376 178.266 176.094 -0.339 0.000 1.051 132 V CA 1.711 63.771 62.300 -0.400 0.000 1.048 132 V CB -0.813 30.697 31.823 -0.523 0.000 0.666 132 V HN 0.428 nan 8.190 nan 0.000 0.456 133 S N -0.202 115.313 115.700 -0.307 0.000 2.355 133 S HA -0.196 4.274 4.470 -0.000 0.000 0.222 133 S C 2.106 176.440 174.600 -0.443 0.000 1.031 133 S CA 1.919 59.886 58.200 -0.389 0.000 0.993 133 S CB -0.456 62.628 63.200 -0.193 0.000 0.859 133 S HN 0.669 nan 8.310 nan 0.000 0.453 134 T N 2.288 116.674 114.554 -0.280 0.000 2.684 134 T HA -0.083 4.266 4.350 -0.000 0.000 0.267 134 T C 1.943 176.497 174.700 -0.243 0.000 1.036 134 T CA 1.339 63.307 62.100 -0.221 0.000 1.148 134 T CB -0.512 68.267 68.868 -0.148 0.000 0.863 134 T HN 0.171 nan 8.240 nan 0.000 0.436 135 V N 1.443 121.209 119.914 -0.247 0.000 2.295 135 V HA -0.084 4.035 4.120 -0.000 0.000 0.246 135 V C 2.421 178.343 176.094 -0.285 0.000 1.049 135 V CA 1.427 63.593 62.300 -0.225 0.000 1.024 135 V CB -0.612 31.095 31.823 -0.194 0.000 0.648 135 V HN 0.459 nan 8.190 nan 0.000 0.447 136 L N 0.612 121.595 121.223 -0.401 0.000 2.456 136 L HA -0.070 4.270 4.340 -0.000 0.000 0.224 136 L C 1.919 178.460 176.870 -0.549 0.000 1.148 136 L CA 1.656 56.207 54.840 -0.482 0.000 0.825 136 L CB -0.623 41.045 42.059 -0.651 0.000 0.937 136 L HN 0.595 nan 8.230 nan 0.000 0.450 137 T N -5.748 108.495 114.554 -0.518 0.000 3.228 137 T HA 0.082 4.432 4.350 -0.000 0.000 0.278 137 T C 1.466 176.041 174.700 -0.209 0.000 1.014 137 T CA 0.269 62.143 62.100 -0.378 0.000 0.904 137 T CB 0.274 69.004 68.868 -0.229 0.000 1.110 137 T HN 0.235 nan 8.240 nan 0.000 0.541 138 S N 0.901 116.466 115.700 -0.224 0.000 2.461 138 S HA 0.104 4.573 4.470 -0.000 0.000 0.228 138 S C 1.781 176.318 174.600 -0.106 0.000 1.005 138 S CA 0.118 58.240 58.200 -0.130 0.000 0.942 138 S CB -0.306 62.816 63.200 -0.129 0.000 0.776 138 S HN 0.276 nan 8.310 nan 0.000 0.514 139 K N 0.537 120.814 120.400 -0.205 0.000 2.555 139 K HA 0.226 4.546 4.320 -0.000 0.000 0.193 139 K C 0.925 177.533 176.600 0.014 0.000 1.032 139 K CA 0.728 56.921 56.287 -0.157 0.000 1.004 139 K CB -0.417 31.860 32.500 -0.370 0.000 0.804 139 K HN 0.715 nan 8.250 nan 0.000 0.496 140 Y N -0.311 119.990 120.300 0.001 0.000 2.265 140 Y HA 0.128 4.678 4.550 -0.000 0.000 0.290 140 Y C 0.996 176.899 175.900 0.006 0.000 1.137 140 Y CA -0.575 57.538 58.100 0.022 0.000 1.147 140 Y CB 0.120 38.587 38.460 0.013 0.000 1.104 140 Y HN -0.194 nan 8.280 nan 0.000 0.514 141 R N 0.000 120.605 120.500 0.175 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.146 56.100 0.077 0.000 0.921 141 R CB 0.000 30.317 30.300 0.029 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535