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 1o1o_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KLADALTNAV 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 L N 3.379 124.617 121.223 0.025 0.000 2.259 2 L HA 0.358 4.698 4.340 0.000 0.000 0.288 2 L C 0.311 177.193 176.870 0.021 0.000 1.051 2 L CA -0.585 54.276 54.840 0.036 0.000 0.824 2 L CB 1.130 43.225 42.059 0.061 0.000 1.206 2 L HN 0.582 nan 8.230 nan 0.000 0.429 3 S N 3.225 118.934 115.700 0.014 0.000 2.589 3 S HA 0.231 4.701 4.470 0.000 0.000 0.265 3 S C -1.732 172.871 174.600 0.004 0.000 1.342 3 S CA -0.989 57.215 58.200 0.007 0.000 1.005 3 S CB 0.931 64.132 63.200 0.003 0.000 0.909 3 S HN 0.365 nan 8.310 nan 0.000 0.555 4 P HA -0.050 nan 4.420 nan 0.000 0.216 4 P C 1.501 178.798 177.300 -0.005 0.000 1.150 4 P CA 1.912 65.010 63.100 -0.003 0.000 0.837 4 P CB -0.254 31.444 31.700 -0.004 0.000 0.786 5 A N -0.331 122.487 122.820 -0.004 0.000 1.930 5 A HA -0.190 4.130 4.320 0.000 0.000 0.217 5 A C 2.009 179.590 177.584 -0.005 0.000 1.175 5 A CA 1.766 53.800 52.037 -0.005 0.000 0.627 5 A CB -1.240 17.757 19.000 -0.005 0.000 0.815 5 A HN 0.087 nan 8.150 nan 0.000 0.443 6 D N 0.040 120.440 120.400 -0.000 0.000 2.097 6 D HA -0.134 4.506 4.640 0.000 0.000 0.195 6 D C 1.877 178.169 176.300 -0.014 0.000 0.989 6 D CA 1.385 55.388 54.000 0.005 0.000 0.827 6 D CB -0.278 40.536 40.800 0.024 0.000 0.966 6 D HN 0.461 nan 8.370 nan 0.000 0.456 7 K N 0.124 120.515 120.400 -0.016 0.000 2.063 7 K HA -0.101 4.219 4.320 0.000 0.000 0.208 7 K C 2.190 178.760 176.600 -0.050 0.000 1.048 7 K CA 1.352 57.614 56.287 -0.041 0.000 0.928 7 K CB -0.169 32.316 32.500 -0.024 0.000 0.713 7 K HN 0.074 nan 8.250 nan 0.000 0.442 8 T N 1.247 115.784 114.554 -0.028 0.000 2.746 8 T HA -0.095 4.255 4.350 0.000 0.000 0.267 8 T C 1.562 176.252 174.700 -0.017 0.000 1.039 8 T CA 1.231 63.319 62.100 -0.020 0.000 1.142 8 T CB -0.240 68.622 68.868 -0.011 0.000 0.866 8 T HN 0.191 nan 8.240 nan 0.000 0.444 9 N N 0.927 119.618 118.700 -0.015 0.000 2.084 9 N HA -0.066 4.674 4.740 0.000 0.000 0.190 9 N C 1.980 177.488 175.510 -0.003 0.000 1.030 9 N CA 0.804 53.853 53.050 -0.002 0.000 0.849 9 N CB -0.769 37.718 38.487 0.000 0.000 1.012 9 N HN 0.201 nan 8.380 nan 0.000 0.423 10 V N 1.700 121.580 119.914 -0.057 0.000 2.295 10 V HA -0.202 3.918 4.120 0.000 0.000 0.246 10 V C 2.152 178.203 176.094 -0.071 0.000 1.049 10 V CA 1.506 63.727 62.300 -0.131 0.000 1.024 10 V CB -0.387 31.188 31.823 -0.413 0.000 0.648 10 V HN 0.323 nan 8.190 nan 0.000 0.447 11 K N 0.400 120.754 120.400 -0.077 0.000 2.063 11 K HA -0.167 4.153 4.320 0.000 0.000 0.208 11 K C 2.316 178.949 176.600 0.055 0.000 1.048 11 K CA 1.547 57.830 56.287 -0.007 0.000 0.928 11 K CB -0.462 32.022 32.500 -0.026 0.000 0.713 11 K HN 0.481 nan 8.250 nan 0.000 0.442 12 A N 1.696 124.539 122.820 0.038 0.000 1.877 12 A HA -0.133 4.187 4.320 0.000 0.000 0.216 12 A C 2.430 180.063 177.584 0.081 0.000 1.186 12 A CA 1.921 53.988 52.037 0.050 0.000 0.620 12 A CB -0.776 18.245 19.000 0.035 0.000 0.822 12 A HN 0.337 nan 8.150 nan 0.000 0.443 13 A N -1.759 121.125 122.820 0.107 0.000 1.877 13 A HA -0.191 4.129 4.320 0.000 0.000 0.216 13 A C 2.164 179.849 177.584 0.168 0.000 1.186 13 A CA 1.364 53.489 52.037 0.147 0.000 0.620 13 A CB -0.855 18.261 19.000 0.194 0.000 0.822 13 A HN 0.822 nan 8.150 nan 0.000 0.443 14 W N 0.586 121.888 121.300 0.003 0.000 2.436 14 W HA -0.076 4.584 4.660 -0.000 0.000 0.284 14 W C 2.160 178.687 176.519 0.014 0.000 1.225 14 W CA 1.152 58.503 57.345 0.010 0.000 1.271 14 W CB -0.328 29.106 29.460 -0.043 0.000 1.114 14 W HN 0.424 nan 8.180 nan 0.000 0.559 15 G N 1.093 109.985 108.800 0.153 0.000 2.476 15 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 15 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 15 G C 1.469 176.369 174.900 -0.000 0.000 1.164 15 G CA 1.171 46.309 45.100 0.063 0.000 0.768 15 G HN 0.040 nan 8.290 nan 0.000 0.560 16 K N 0.159 120.565 120.400 0.011 0.000 2.103 16 K HA 0.028 4.348 4.320 0.000 0.000 0.207 16 K C 2.618 179.206 176.600 -0.021 0.000 1.048 16 K CA 0.453 56.746 56.287 0.010 0.000 0.930 16 K CB -0.830 31.695 32.500 0.041 0.000 0.716 16 K HN 0.255 nan 8.250 nan 0.000 0.444 17 V N -0.363 119.471 119.914 -0.133 0.000 2.295 17 V HA -0.139 3.981 4.120 0.000 0.000 0.246 17 V C 1.713 177.652 176.094 -0.258 0.000 1.049 17 V CA 1.730 63.885 62.300 -0.241 0.000 1.024 17 V CB -1.175 30.249 31.823 -0.665 0.000 0.648 17 V HN 0.609 nan 8.190 nan 0.000 0.447 18 G N 0.065 108.702 108.800 -0.272 0.000 2.622 18 G HA2 -0.343 3.617 3.960 0.000 0.000 0.307 18 G HA3 -0.343 3.617 3.960 0.000 0.000 0.307 18 G C 1.089 175.821 174.900 -0.279 0.000 1.226 18 G CA 0.649 45.626 45.100 -0.205 0.000 0.997 18 G HN 1.191 nan 8.290 nan 0.000 0.551 19 A N -1.087 121.524 122.820 -0.349 0.000 2.168 19 A HA 0.142 4.462 4.320 0.000 0.000 0.215 19 A C 1.774 179.051 177.584 -0.512 0.000 1.152 19 A CA 1.949 53.754 52.037 -0.387 0.000 0.716 19 A CB -0.515 18.254 19.000 -0.384 0.000 0.794 19 A HN 0.724 nan 8.150 nan 0.000 0.465 20 H N -0.612 118.185 119.070 -0.455 0.000 2.551 20 H HA 0.194 4.751 4.556 0.000 0.000 0.266 20 H C 2.321 177.123 175.328 -0.877 0.000 0.977 20 H CA 0.662 56.253 56.048 -0.762 0.000 1.163 20 H CB -0.272 28.743 29.762 -1.244 0.000 1.381 20 H HN 0.552 nan 8.280 nan 0.000 0.581 21 A N 1.083 123.599 122.820 -0.506 0.000 1.927 21 A HA -0.193 4.127 4.320 0.000 0.000 0.220 21 A C 2.805 180.288 177.584 -0.168 0.000 1.185 21 A CA 1.876 53.696 52.037 -0.362 0.000 0.639 21 A CB -1.161 17.729 19.000 -0.185 0.000 0.820 21 A HN 0.470 nan 8.150 nan 0.000 0.451 22 G N -0.927 107.793 108.800 -0.132 0.000 2.404 22 G HA2 -0.245 3.715 3.960 0.000 0.000 0.215 22 G HA3 -0.245 3.715 3.960 0.000 0.000 0.215 22 G C 1.476 176.349 174.900 -0.045 0.000 1.174 22 G CA 1.034 46.102 45.100 -0.052 0.000 0.780 22 G HN 0.665 nan 8.290 nan 0.000 0.537 23 E N -0.472 119.669 120.200 -0.099 0.000 2.070 23 E HA -0.221 4.129 4.350 0.000 0.000 0.197 23 E C 2.173 178.831 176.600 0.098 0.000 1.004 23 E CA 1.212 57.594 56.400 -0.030 0.000 0.805 23 E CB -0.228 29.426 29.700 -0.077 0.000 0.744 23 E HN 0.489 nan 8.360 nan 0.000 0.451 24 Y N -0.154 120.067 120.300 -0.131 0.000 2.293 24 Y HA 0.012 4.562 4.550 0.000 0.000 0.291 24 Y C 2.484 178.349 175.900 -0.059 0.000 1.137 24 Y CA 0.928 58.941 58.100 -0.146 0.000 1.202 24 Y CB -1.215 37.111 38.460 -0.223 0.000 0.990 24 Y HN 0.157 nan 8.280 nan 0.000 0.537 25 G N -0.322 108.553 108.800 0.125 0.000 2.402 25 G HA2 -0.173 3.788 3.960 0.000 0.000 0.216 25 G HA3 -0.173 3.788 3.960 0.000 0.000 0.216 25 G C 1.963 176.880 174.900 0.028 0.000 1.162 25 G CA 1.088 46.234 45.100 0.078 0.000 0.777 25 G HN 0.438 nan 8.290 nan 0.000 0.539 26 A N 0.660 123.503 122.820 0.039 0.000 1.898 26 A HA -0.006 4.314 4.320 0.000 0.000 0.216 26 A C 2.143 179.747 177.584 0.033 0.000 1.181 26 A CA 1.970 54.028 52.037 0.035 0.000 0.620 26 A CB -0.453 18.573 19.000 0.043 0.000 0.819 26 A HN 0.472 nan 8.150 nan 0.000 0.442 27 E N -0.061 120.175 120.200 0.061 0.000 2.110 27 E HA -0.130 4.220 4.350 0.000 0.000 0.193 27 E C 2.109 178.709 176.600 -0.000 0.000 0.988 27 E CA 0.998 57.432 56.400 0.058 0.000 0.804 27 E CB -0.252 29.504 29.700 0.092 0.000 0.745 27 E HN 0.534 nan 8.360 nan 0.000 0.458 28 A N 0.999 123.811 122.820 -0.014 0.000 1.902 28 A HA -0.165 4.155 4.320 0.000 0.000 0.217 28 A C 2.184 179.686 177.584 -0.136 0.000 1.181 28 A CA 1.188 53.194 52.037 -0.053 0.000 0.623 28 A CB -0.639 18.351 19.000 -0.017 0.000 0.818 28 A HN 0.309 nan 8.150 nan 0.000 0.443 29 L N -0.940 120.165 121.223 -0.196 0.000 2.046 29 L HA -0.198 4.142 4.340 0.000 0.000 0.208 29 L C 2.673 179.162 176.870 -0.634 0.000 1.077 29 L CA 1.832 56.374 54.840 -0.497 0.000 0.747 29 L CB -0.460 41.360 42.059 -0.397 0.000 0.896 29 L HN 0.604 nan 8.230 nan 0.000 0.432 30 E N 0.406 120.483 120.200 -0.204 0.000 2.077 30 E HA -0.240 4.110 4.350 0.000 0.000 0.193 30 E C 2.350 178.941 176.600 -0.014 0.000 0.989 30 E CA 1.096 57.500 56.400 0.006 0.000 0.800 30 E CB 0.095 29.871 29.700 0.126 0.000 0.746 30 E HN 0.356 nan 8.360 nan 0.000 0.452 31 R N 0.025 120.494 120.500 -0.052 0.000 2.105 31 R HA -0.143 4.197 4.340 0.000 0.000 0.239 31 R C 2.552 178.839 176.300 -0.020 0.000 1.135 31 R CA 1.777 57.854 56.100 -0.038 0.000 0.967 31 R CB -0.353 29.917 30.300 -0.050 0.000 0.861 31 R HN 0.358 nan 8.270 nan 0.000 0.442 32 M N 0.027 119.591 119.600 -0.060 0.000 2.099 32 M HA -0.143 4.337 4.480 0.000 0.000 0.262 32 M C 1.307 177.682 176.300 0.125 0.000 1.067 32 M CA 1.738 57.078 55.300 0.066 0.000 1.124 32 M CB -0.002 32.542 32.600 -0.093 0.000 1.353 32 M HN 0.006 nan 8.290 nan 0.000 0.410 33 F N 0.798 120.801 119.950 0.090 0.000 2.171 33 F HA -0.139 4.388 4.527 0.000 0.000 0.300 33 F C 2.076 177.903 175.800 0.044 0.000 1.090 33 F CA 1.159 59.201 58.000 0.069 0.000 1.293 33 F CB -1.094 37.919 39.000 0.021 0.000 1.013 33 F HN 0.167 nan 8.300 nan 0.000 0.486 34 L N -1.496 119.834 121.223 0.178 0.000 2.095 34 L HA -0.114 4.226 4.340 0.000 0.000 0.204 34 L C 2.366 179.212 176.870 -0.040 0.000 1.080 34 L CA 1.024 55.904 54.840 0.066 0.000 0.759 34 L CB -0.698 41.376 42.059 0.025 0.000 0.914 34 L HN -0.013 nan 8.230 nan 0.000 0.439 35 S N -0.701 114.907 115.700 -0.153 0.000 2.414 35 S HA 0.042 4.512 4.470 0.000 0.000 0.227 35 S C 0.297 174.499 174.600 -0.664 0.000 1.022 35 S CA 0.816 58.716 58.200 -0.500 0.000 0.958 35 S CB 0.054 62.770 63.200 -0.807 0.000 0.797 35 S HN 0.188 nan 8.310 nan 0.000 0.493 36 F N 0.492 120.500 119.950 0.097 0.000 2.622 36 F HA 0.402 4.929 4.527 -0.000 0.000 0.338 36 F C -2.403 173.479 175.800 0.137 0.000 1.334 36 F CA -2.391 55.670 58.000 0.102 0.000 1.179 36 F CB 1.011 40.070 39.000 0.098 0.000 1.471 36 F HN -0.064 nan 8.300 nan 0.000 0.576 37 P HA -0.163 nan 4.420 nan 0.000 0.221 37 P C 1.768 179.185 177.300 0.196 0.000 1.145 37 P CA 1.632 64.843 63.100 0.185 0.000 0.795 37 P CB -0.054 31.710 31.700 0.108 0.000 0.775 38 T N -3.992 110.685 114.554 0.205 0.000 2.929 38 T HA -0.154 4.197 4.350 0.000 0.000 0.271 38 T C 1.686 176.525 174.700 0.232 0.000 1.085 38 T CA 1.813 64.016 62.100 0.171 0.000 1.125 38 T CB -1.737 67.224 68.868 0.154 0.000 0.874 38 T HN 0.231 nan 8.240 nan 0.000 0.494 39 T N 0.123 114.879 114.554 0.337 0.000 3.007 39 T HA 0.053 4.403 4.350 0.000 0.000 0.270 39 T C 1.753 176.788 174.700 0.558 0.000 1.107 39 T CA 0.548 62.934 62.100 0.476 0.000 1.118 39 T CB -0.469 68.664 68.868 0.441 0.000 0.889 39 T HN 0.445 nan 8.240 nan 0.000 0.506 40 K N 1.401 122.021 120.400 0.366 0.000 2.362 40 K HA -0.054 4.266 4.320 0.000 0.000 0.200 40 K C 2.509 179.190 176.600 0.134 0.000 1.046 40 K CA 1.491 57.888 56.287 0.182 0.000 0.952 40 K CB -0.459 32.047 32.500 0.010 0.000 0.753 40 K HN 0.692 nan 8.250 nan 0.000 0.466 41 T N -1.834 112.754 114.554 0.056 0.000 2.977 41 T HA -0.150 4.200 4.350 0.000 0.000 0.271 41 T C 1.420 175.958 174.700 -0.270 0.000 1.105 41 T CA 0.883 62.894 62.100 -0.149 0.000 1.116 41 T CB -0.286 68.405 68.868 -0.295 0.000 0.878 41 T HN 0.196 nan 8.240 nan 0.000 0.509 42 Y N -0.135 120.168 120.300 0.006 0.000 2.482 42 Y HA 0.434 4.984 4.550 0.000 0.000 0.270 42 Y C 0.428 176.022 175.900 -0.510 0.000 1.152 42 Y CA -0.885 57.068 58.100 -0.244 0.000 1.292 42 Y CB 0.163 38.415 38.460 -0.346 0.000 1.070 42 Y HN 0.241 nan 8.280 nan 0.000 0.528 43 F N 0.356 120.289 119.950 -0.027 0.000 2.679 43 F HA 0.341 4.868 4.527 0.000 0.000 0.354 43 F C -1.830 173.891 175.800 -0.131 0.000 1.423 43 F CA -1.987 55.862 58.000 -0.252 0.000 1.141 43 F CB 0.656 39.336 39.000 -0.534 0.000 1.168 43 F HN -0.107 nan 8.300 nan 0.000 0.530 44 P HA -0.152 nan 4.420 nan 0.000 0.225 44 P C 1.123 178.530 177.300 0.178 0.000 1.156 44 P CA 1.399 64.569 63.100 0.116 0.000 0.787 44 P CB -0.139 31.605 31.700 0.073 0.000 0.802 45 H N -2.692 116.450 119.070 0.120 0.000 2.533 45 H HA 0.217 4.773 4.556 0.000 0.000 0.271 45 H C -0.274 175.274 175.328 0.367 0.000 1.000 45 H CA -0.530 55.630 56.048 0.188 0.000 1.149 45 H CB -0.713 29.148 29.762 0.165 0.000 1.375 45 H HN -0.008 nan 8.280 nan 0.000 0.582 46 F N 1.658 121.453 119.950 -0.258 0.000 2.458 46 F HA 0.241 4.768 4.527 0.000 0.000 0.330 46 F C 0.393 176.120 175.800 -0.123 0.000 1.082 46 F CA -1.820 56.052 58.000 -0.214 0.000 0.995 46 F CB 1.525 40.390 39.000 -0.225 0.000 1.170 46 F HN -0.028 nan 8.300 nan 0.000 0.478 47 D N 3.096 123.491 120.400 -0.008 0.000 2.352 47 D HA 0.168 4.808 4.640 0.000 0.000 0.245 47 D C 0.517 176.809 176.300 -0.013 0.000 1.224 47 D CA 0.258 54.245 54.000 -0.023 0.000 0.879 47 D CB 0.529 41.297 40.800 -0.053 0.000 1.057 47 D HN 0.490 nan 8.370 nan 0.000 0.491 48 L N 2.562 123.766 121.223 -0.031 0.000 2.592 48 L HA 0.057 4.397 4.340 0.000 0.000 0.227 48 L C 1.194 178.077 176.870 0.022 0.000 1.127 48 L CA -0.230 54.573 54.840 -0.062 0.000 0.884 48 L CB -0.318 41.575 42.059 -0.278 0.000 1.065 48 L HN 0.289 nan 8.230 nan 0.000 0.457 49 S N -1.584 114.130 115.700 0.023 0.000 2.576 49 S HA -0.039 4.431 4.470 0.000 0.000 0.272 49 S C 0.145 174.800 174.600 0.092 0.000 1.352 49 S CA -0.472 57.764 58.200 0.059 0.000 1.021 49 S CB 0.378 63.601 63.200 0.039 0.000 0.887 49 S HN 0.299 nan 8.310 nan 0.000 0.542 50 H N 0.892 119.983 119.070 0.034 0.000 3.070 50 H HA 0.363 4.919 4.556 0.000 0.000 0.313 50 H C 1.595 176.940 175.328 0.029 0.000 0.997 50 H CA 1.577 57.648 56.048 0.039 0.000 1.438 50 H CB -0.317 29.462 29.762 0.029 0.000 1.455 50 H HN 1.185 nan 8.280 nan 0.000 0.575 51 G N 2.956 111.434 108.800 -0.536 0.000 2.195 51 G HA2 -0.312 3.648 3.960 0.000 0.000 0.246 51 G HA3 -0.312 3.648 3.960 0.000 0.000 0.246 51 G C 0.519 175.325 174.900 -0.155 0.000 0.984 51 G CA 0.347 45.224 45.100 -0.372 0.000 0.633 51 G HN 0.926 nan 8.290 nan 0.000 0.525 52 S N 0.768 116.413 115.700 -0.093 0.000 2.673 52 S HA 0.417 4.887 4.470 0.000 0.000 0.308 52 S C 1.940 176.498 174.600 -0.070 0.000 1.246 52 S CA 0.821 58.982 58.200 -0.065 0.000 1.077 52 S CB 0.645 63.823 63.200 -0.037 0.000 0.814 52 S HN 1.726 nan 8.310 nan 0.000 0.503 53 A N 4.942 127.714 122.820 -0.081 0.000 2.024 53 A HA -0.145 4.175 4.320 0.000 0.000 0.220 53 A C 2.108 179.631 177.584 -0.102 0.000 1.164 53 A CA 1.715 53.707 52.037 -0.074 0.000 0.643 53 A CB -0.489 18.470 19.000 -0.070 0.000 0.806 53 A HN 0.954 nan 8.150 nan 0.000 0.451 54 Q N -0.684 118.997 119.800 -0.200 0.000 2.079 54 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 54 Q C 2.098 177.998 176.000 -0.166 0.000 0.974 54 Q CA 1.521 57.079 55.803 -0.408 0.000 0.840 54 Q CB -0.313 27.863 28.738 -0.937 0.000 0.898 54 Q HN 0.494 nan 8.270 nan 0.000 0.430 55 V N 1.420 121.336 119.914 0.003 0.000 2.343 55 V HA -0.249 3.871 4.120 0.000 0.000 0.247 55 V C 2.154 178.341 176.094 0.154 0.000 1.051 55 V CA 1.611 64.041 62.300 0.218 0.000 1.036 55 V CB -0.450 31.497 31.823 0.207 0.000 0.654 55 V HN 0.282 nan 8.190 nan 0.000 0.451 56 K N 0.250 120.686 120.400 0.060 0.000 2.057 56 K HA -0.131 4.189 4.320 0.000 0.000 0.207 56 K C 2.251 178.892 176.600 0.067 0.000 1.049 56 K CA 1.553 57.865 56.287 0.043 0.000 0.931 56 K CB -0.719 31.782 32.500 0.000 0.000 0.714 56 K HN 0.565 nan 8.250 nan 0.000 0.440 57 G N 0.380 109.223 108.800 0.073 0.000 2.421 57 G HA2 -0.297 3.663 3.960 0.000 0.000 0.216 57 G HA3 -0.297 3.663 3.960 0.000 0.000 0.216 57 G C 1.415 176.433 174.900 0.197 0.000 1.171 57 G CA 1.165 46.325 45.100 0.099 0.000 0.775 57 G HN 0.358 nan 8.290 nan 0.000 0.543 58 H N 0.906 120.081 119.070 0.174 0.000 2.389 58 H HA 0.038 4.594 4.556 0.000 0.000 0.299 58 H C 2.667 178.104 175.328 0.181 0.000 1.081 58 H CA 1.651 57.852 56.048 0.255 0.000 1.345 58 H CB -0.649 29.379 29.762 0.445 0.000 1.393 58 H HN 0.215 nan 8.280 nan 0.000 0.520 59 G N 0.336 109.168 108.800 0.053 0.000 2.440 59 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 59 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 59 G C 1.785 176.685 174.900 -0.000 0.000 1.154 59 G CA 1.146 46.232 45.100 -0.024 0.000 0.767 59 G HN 0.380 nan 8.290 nan 0.000 0.552 60 K N 0.933 121.354 120.400 0.036 0.000 2.057 60 K HA 0.018 4.338 4.320 0.000 0.000 0.207 60 K C 2.362 178.997 176.600 0.059 0.000 1.049 60 K CA 1.390 57.703 56.287 0.043 0.000 0.931 60 K CB -0.330 32.196 32.500 0.043 0.000 0.714 60 K HN 0.283 nan 8.250 nan 0.000 0.440 61 K N 0.005 120.448 120.400 0.072 0.000 2.057 61 K HA -0.112 4.208 4.320 0.000 0.000 0.206 61 K C 1.974 178.614 176.600 0.067 0.000 1.050 61 K CA 1.219 57.564 56.287 0.095 0.000 0.935 61 K CB -0.339 32.262 32.500 0.169 0.000 0.715 61 K HN 0.104 nan 8.250 nan 0.000 0.439 62 L N 1.368 122.579 121.223 -0.021 0.000 1.990 62 L HA -0.203 4.138 4.340 0.000 0.000 0.213 62 L C 2.191 179.115 176.870 0.090 0.000 1.072 62 L CA 2.159 56.990 54.840 -0.014 0.000 0.755 62 L CB -0.866 41.112 42.059 -0.135 0.000 0.889 62 L HN 0.127 nan 8.230 nan 0.000 0.432 63 A N -0.956 121.938 122.820 0.123 0.000 1.902 63 A HA -0.212 4.108 4.320 0.000 0.000 0.217 63 A C 2.011 179.749 177.584 0.256 0.000 1.181 63 A CA 1.790 53.979 52.037 0.253 0.000 0.623 63 A CB -0.913 18.199 19.000 0.187 0.000 0.818 63 A HN 0.570 nan 8.150 nan 0.000 0.443 64 D N 0.078 120.573 120.400 0.159 0.000 2.117 64 D HA -0.064 4.577 4.640 0.000 0.000 0.197 64 D C 2.211 178.586 176.300 0.124 0.000 0.987 64 D CA 1.526 55.611 54.000 0.140 0.000 0.829 64 D CB -0.379 40.482 40.800 0.101 0.000 0.961 64 D HN 0.424 nan 8.370 nan 0.000 0.460 65 A N 0.381 123.263 122.820 0.103 0.000 1.930 65 A HA -0.093 4.228 4.320 0.000 0.000 0.217 65 A C 2.370 179.979 177.584 0.042 0.000 1.175 65 A CA 0.786 52.865 52.037 0.070 0.000 0.627 65 A CB -0.665 18.375 19.000 0.067 0.000 0.815 65 A HN 0.211 nan 8.150 nan 0.000 0.443 66 L N -0.845 120.407 121.223 0.048 0.000 2.093 66 L HA -0.143 4.197 4.340 0.000 0.000 0.208 66 L C 2.759 179.514 176.870 -0.191 0.000 1.085 66 L CA 1.663 56.449 54.840 -0.089 0.000 0.755 66 L CB -0.829 41.142 42.059 -0.146 0.000 0.904 66 L HN 0.329 nan 8.230 nan 0.000 0.435 67 T N -0.541 114.038 114.554 0.040 0.000 2.746 67 T HA -0.198 4.152 4.350 0.000 0.000 0.267 67 T C 1.714 176.456 174.700 0.069 0.000 1.039 67 T CA 1.762 63.928 62.100 0.111 0.000 1.142 67 T CB -0.319 68.730 68.868 0.301 0.000 0.866 67 T HN 0.288 nan 8.240 nan 0.000 0.444 68 N N 1.481 120.238 118.700 0.096 0.000 2.166 68 N HA -0.018 4.722 4.740 0.000 0.000 0.186 68 N C 1.872 177.483 175.510 0.168 0.000 1.019 68 N CA 1.503 54.639 53.050 0.144 0.000 0.856 68 N CB -0.459 38.067 38.487 0.066 0.000 0.993 68 N HN 0.362 nan 8.380 nan 0.000 0.426 69 A N -0.065 122.802 122.820 0.079 0.000 1.898 69 A HA -0.017 4.303 4.320 0.000 0.000 0.216 69 A C 2.422 180.100 177.584 0.157 0.000 1.181 69 A CA 1.453 53.559 52.037 0.116 0.000 0.620 69 A CB -0.776 18.272 19.000 0.079 0.000 0.819 69 A HN 0.168 nan 8.150 nan 0.000 0.442 70 V N -0.204 119.713 119.914 0.006 0.000 2.427 70 V HA -0.205 3.916 4.120 0.000 0.000 0.248 70 V C 2.961 179.016 176.094 -0.064 0.000 1.051 70 V CA 1.795 63.995 62.300 -0.167 0.000 1.048 70 V CB -1.018 30.552 31.823 -0.421 0.000 0.666 70 V HN 0.593 nan 8.190 nan 0.000 0.456 71 A N -1.525 121.297 122.820 0.002 0.000 2.066 71 A HA -0.130 4.190 4.320 0.000 0.000 0.218 71 A C 1.542 178.986 177.584 -0.233 0.000 1.157 71 A CA 1.007 52.998 52.037 -0.076 0.000 0.670 71 A CB -0.435 18.542 19.000 -0.038 0.000 0.804 71 A HN 0.719 nan 8.150 nan 0.000 0.453 72 H N -1.192 117.880 119.070 0.003 0.000 2.502 72 H HA 0.215 4.771 4.556 0.000 0.000 0.268 72 H C 1.053 176.393 175.328 0.021 0.000 1.177 72 H CA -0.037 56.018 56.048 0.011 0.000 0.961 72 H CB 0.446 30.215 29.762 0.013 0.000 1.737 72 H HN 0.213 nan 8.280 nan 0.000 0.569 73 V N 0.568 120.531 119.914 0.082 0.000 2.720 73 V HA -0.182 3.939 4.120 0.000 0.000 0.256 73 V C 1.286 177.424 176.094 0.074 0.000 1.082 73 V CA 1.887 64.244 62.300 0.094 0.000 1.101 73 V CB 0.009 31.855 31.823 0.039 0.000 0.693 73 V HN 0.484 nan 8.190 nan 0.000 0.479 74 D N -0.803 119.629 120.400 0.053 0.000 2.339 74 D HA 0.054 4.694 4.640 0.000 0.000 0.217 74 D C 0.458 176.787 176.300 0.048 0.000 1.050 74 D CA 0.434 54.457 54.000 0.039 0.000 0.856 74 D CB 0.456 41.268 40.800 0.020 0.000 0.922 74 D HN 0.428 nan 8.370 nan 0.000 0.518 75 D N 0.121 120.566 120.400 0.075 0.000 3.007 75 D HA 0.147 4.787 4.640 0.000 0.000 0.363 75 D C 1.337 177.674 176.300 0.061 0.000 1.474 75 D CA -0.137 53.904 54.000 0.069 0.000 0.767 75 D CB 0.103 40.958 40.800 0.093 0.000 1.227 75 D HN -0.093 nan 8.370 nan 0.000 0.471 76 M N -0.000 119.628 119.600 0.048 0.000 2.159 76 M HA -0.034 4.446 4.480 0.000 0.000 0.263 76 M C -0.876 175.413 176.300 -0.019 0.000 1.063 76 M CA 1.624 56.936 55.300 0.020 0.000 1.110 76 M CB -0.780 31.826 32.600 0.010 0.000 1.374 76 M HN 0.048 nan 8.290 nan 0.000 0.411 77 P HA -0.162 nan 4.420 nan 0.000 0.215 77 P C 0.842 178.127 177.300 -0.026 0.000 1.157 77 P CA 1.405 64.487 63.100 -0.029 0.000 0.874 77 P CB -0.153 31.535 31.700 -0.021 0.000 0.790 78 N N -0.596 118.092 118.700 -0.019 0.000 2.106 78 N HA -0.115 4.625 4.740 0.000 0.000 0.188 78 N C 1.634 177.107 175.510 -0.062 0.000 1.029 78 N CA 1.524 54.558 53.050 -0.027 0.000 0.848 78 N CB -0.907 37.572 38.487 -0.013 0.000 1.007 78 N HN -0.069 nan 8.380 nan 0.000 0.423 79 A N 0.039 122.797 122.820 -0.104 0.000 2.019 79 A HA 0.004 4.324 4.320 0.000 0.000 0.219 79 A C 1.627 179.140 177.584 -0.118 0.000 1.164 79 A CA 0.981 52.895 52.037 -0.206 0.000 0.644 79 A CB -0.465 18.316 19.000 -0.365 0.000 0.805 79 A HN 0.375 nan 8.150 nan 0.000 0.449 80 L N -1.018 120.164 121.223 -0.069 0.000 2.818 80 L HA 0.180 4.520 4.340 0.000 0.000 0.243 80 L C 2.008 178.869 176.870 -0.015 0.000 1.185 80 L CA 0.277 55.094 54.840 -0.038 0.000 0.988 80 L CB 0.060 42.090 42.059 -0.049 0.000 1.292 80 L HN 0.312 nan 8.230 nan 0.000 0.519 81 S N 1.237 116.928 115.700 -0.016 0.000 2.359 81 S HA -0.230 4.241 4.470 0.000 0.000 0.224 81 S C 2.182 176.799 174.600 0.029 0.000 1.035 81 S CA 1.857 60.059 58.200 0.004 0.000 1.018 81 S CB 0.129 63.330 63.200 0.002 0.000 0.876 81 S HN 0.559 nan 8.310 nan 0.000 0.448 82 A N 0.821 123.660 122.820 0.031 0.000 1.968 82 A HA 0.147 4.467 4.320 0.000 0.000 0.217 82 A C 2.172 179.805 177.584 0.080 0.000 1.169 82 A CA 0.973 53.040 52.037 0.050 0.000 0.638 82 A CB -0.575 18.450 19.000 0.041 0.000 0.812 82 A HN 0.561 nan 8.150 nan 0.000 0.446 83 L N -0.464 120.815 121.223 0.094 0.000 2.141 83 L HA -0.123 4.218 4.340 0.000 0.000 0.209 83 L C 2.730 179.737 176.870 0.229 0.000 1.094 83 L CA 1.272 56.221 54.840 0.181 0.000 0.763 83 L CB -0.289 41.861 42.059 0.152 0.000 0.908 83 L HN 0.338 nan 8.230 nan 0.000 0.437 84 S N -0.391 115.371 115.700 0.103 0.000 2.382 84 S HA -0.172 4.298 4.470 0.000 0.000 0.228 84 S C 1.454 176.092 174.600 0.063 0.000 1.027 84 S CA 1.202 59.446 58.200 0.074 0.000 0.991 84 S CB -0.203 63.005 63.200 0.012 0.000 0.823 84 S HN 0.441 nan 8.310 nan 0.000 0.469 85 D N 1.270 121.709 120.400 0.064 0.000 2.097 85 D HA -0.037 4.603 4.640 0.000 0.000 0.197 85 D C 1.944 178.261 176.300 0.028 0.000 0.984 85 D CA 0.575 54.615 54.000 0.068 0.000 0.826 85 D CB -0.486 40.398 40.800 0.140 0.000 0.973 85 D HN 0.217 nan 8.370 nan 0.000 0.460 86 L N 0.547 121.807 121.223 0.061 0.000 2.042 86 L HA -0.196 4.144 4.340 0.000 0.000 0.210 86 L C 2.006 178.821 176.870 -0.093 0.000 1.076 86 L CA 1.962 56.798 54.840 -0.008 0.000 0.749 86 L CB -0.532 41.518 42.059 -0.014 0.000 0.893 86 L HN 0.044 nan 8.230 nan 0.000 0.432 87 H N -0.981 118.091 119.070 0.003 0.000 2.395 87 H HA 0.102 4.659 4.556 0.000 0.000 0.299 87 H C 2.151 177.341 175.328 -0.230 0.000 1.070 87 H CA 1.317 57.387 56.048 0.036 0.000 1.356 87 H CB -0.266 29.659 29.762 0.271 0.000 1.401 87 H HN 0.494 nan 8.280 nan 0.000 0.524 88 A N 0.224 122.861 122.820 -0.305 0.000 1.898 88 A HA -0.153 4.167 4.320 0.000 0.000 0.216 88 A C 1.436 178.595 177.584 -0.709 0.000 1.181 88 A CA 1.632 53.132 52.037 -0.896 0.000 0.620 88 A CB -0.172 18.309 19.000 -0.865 0.000 0.819 88 A HN 0.451 nan 8.150 nan 0.000 0.442 89 H N -1.310 117.648 119.070 -0.187 0.000 2.654 89 H HA 0.233 4.789 4.556 0.000 0.000 0.264 89 H C 1.347 176.605 175.328 -0.117 0.000 0.954 89 H CA 0.924 56.890 56.048 -0.136 0.000 1.199 89 H CB 0.392 30.106 29.762 -0.080 0.000 1.446 89 H HN 0.516 nan 8.280 nan 0.000 0.516 90 K N 0.045 120.420 120.400 -0.041 0.000 2.363 90 K HA 0.220 4.540 4.320 0.000 0.000 0.215 90 K C 2.054 178.594 176.600 -0.099 0.000 1.179 90 K CA -0.056 56.196 56.287 -0.059 0.000 0.856 90 K CB 0.350 32.818 32.500 -0.055 0.000 1.371 90 K HN -0.019 nan 8.250 nan 0.000 0.455 91 L N 1.110 122.245 121.223 -0.148 0.000 2.056 91 L HA 0.011 4.351 4.340 0.000 0.000 0.207 91 L C 0.428 177.259 176.870 -0.065 0.000 1.078 91 L CA 0.700 55.451 54.840 -0.148 0.000 0.749 91 L CB -0.418 41.473 42.059 -0.279 0.000 0.901 91 L HN 0.266 nan 8.230 nan 0.000 0.433 92 R N -0.209 120.232 120.500 -0.099 0.000 3.264 92 R HA -0.136 4.204 4.340 0.000 0.000 0.251 92 R C -0.689 175.683 176.300 0.121 0.000 0.971 92 R CA -0.204 55.839 56.100 -0.095 0.000 0.658 92 R CB -1.968 28.286 30.300 -0.076 0.000 1.095 92 R HN 0.085 nan 8.270 nan 0.000 0.443 93 V N 1.241 121.247 119.914 0.152 0.000 2.508 93 V HA 0.006 4.126 4.120 0.000 0.000 0.281 93 V C 1.163 177.403 176.094 0.243 0.000 1.041 93 V CA -0.185 62.068 62.300 -0.079 0.000 1.016 93 V CB 1.271 32.896 31.823 -0.330 0.000 0.984 93 V HN 0.228 nan 8.190 nan 0.000 0.478 94 D N 6.809 127.338 120.400 0.214 0.000 2.493 94 D HA 0.026 4.666 4.640 0.000 0.000 0.240 94 D C -1.574 174.843 176.300 0.195 0.000 1.142 94 D CA -1.109 53.042 54.000 0.252 0.000 0.872 94 D CB 1.887 42.829 40.800 0.237 0.000 1.173 94 D HN 0.270 nan 8.370 nan 0.000 0.467 95 P HA -0.161 nan 4.420 nan 0.000 0.219 95 P C 1.538 178.932 177.300 0.158 0.000 1.146 95 P CA 0.813 63.982 63.100 0.114 0.000 0.808 95 P CB 0.037 31.645 31.700 -0.154 0.000 0.779 96 V N -2.486 117.476 119.914 0.081 0.000 2.568 96 V HA -0.228 3.892 4.120 0.000 0.000 0.253 96 V C 1.786 177.885 176.094 0.009 0.000 1.072 96 V CA 1.910 64.231 62.300 0.036 0.000 1.084 96 V CB -1.492 30.345 31.823 0.024 0.000 0.676 96 V HN 0.107 nan 8.190 nan 0.000 0.469 97 N N 0.102 118.797 118.700 -0.009 0.000 2.396 97 N HA -0.028 4.712 4.740 0.000 0.000 0.180 97 N C 1.583 176.973 175.510 -0.201 0.000 1.028 97 N CA 1.639 54.611 53.050 -0.130 0.000 0.893 97 N CB -0.308 38.051 38.487 -0.214 0.000 0.967 97 N HN 0.601 nan 8.380 nan 0.000 0.440 98 F N 1.808 121.689 119.950 -0.115 0.000 2.234 98 F HA -0.054 4.473 4.527 -0.000 0.000 0.299 98 F C 2.279 178.016 175.800 -0.106 0.000 1.087 98 F CA 1.015 58.943 58.000 -0.120 0.000 1.340 98 F CB -0.015 38.889 39.000 -0.161 0.000 1.031 98 F HN -0.085 nan 8.300 nan 0.000 0.500 99 K N 0.166 120.599 120.400 0.054 0.000 2.211 99 K HA -0.089 4.231 4.320 0.000 0.000 0.203 99 K C 1.891 178.451 176.600 -0.066 0.000 1.050 99 K CA 0.966 57.249 56.287 -0.007 0.000 0.945 99 K CB -0.229 32.249 32.500 -0.037 0.000 0.732 99 K HN 0.288 nan 8.250 nan 0.000 0.451 100 L N 0.179 121.295 121.223 -0.178 0.000 2.072 100 L HA -0.115 4.225 4.340 0.000 0.000 0.205 100 L C 2.249 179.064 176.870 -0.092 0.000 1.079 100 L CA 0.417 55.051 54.840 -0.343 0.000 0.752 100 L CB -0.385 41.308 42.059 -0.610 0.000 0.906 100 L HN 0.148 nan 8.230 nan 0.000 0.436 101 L N -0.556 120.623 121.223 -0.073 0.000 2.093 101 L HA -0.105 4.235 4.340 0.000 0.000 0.208 101 L C 2.548 179.433 176.870 0.025 0.000 1.085 101 L CA 1.619 56.441 54.840 -0.030 0.000 0.755 101 L CB -0.474 41.537 42.059 -0.080 0.000 0.904 101 L HN 0.057 nan 8.230 nan 0.000 0.435 102 S N -1.133 114.594 115.700 0.045 0.000 2.359 102 S HA -0.283 4.187 4.470 0.000 0.000 0.224 102 S C 1.942 176.613 174.600 0.118 0.000 1.035 102 S CA 1.501 59.748 58.200 0.079 0.000 1.018 102 S CB -0.650 62.594 63.200 0.074 0.000 0.876 102 S HN 0.773 nan 8.310 nan 0.000 0.448 103 H N 0.591 119.689 119.070 0.046 0.000 2.352 103 H HA -0.089 4.467 4.556 0.000 0.000 0.299 103 H C 2.096 177.478 175.328 0.090 0.000 1.097 103 H CA 1.835 57.934 56.048 0.085 0.000 1.311 103 H CB -0.764 29.051 29.762 0.088 0.000 1.377 103 H HN 0.371 nan 8.280 nan 0.000 0.504 104 C N -0.060 119.233 119.300 -0.011 0.000 2.435 104 C HA -0.014 4.446 4.460 0.000 0.000 0.279 104 C C 2.933 177.864 174.990 -0.098 0.000 1.321 104 C CA 0.697 59.662 59.018 -0.087 0.000 1.752 104 C CB -1.101 26.665 27.740 0.043 0.000 1.959 104 C HN 0.556 nan 8.230 nan 0.000 0.500 105 L N -0.023 121.186 121.223 -0.023 0.000 2.093 105 L HA -0.120 4.220 4.340 0.000 0.000 0.208 105 L C 2.520 179.381 176.870 -0.016 0.000 1.085 105 L CA 1.218 56.072 54.840 0.023 0.000 0.755 105 L CB -0.465 41.665 42.059 0.119 0.000 0.904 105 L HN 0.358 nan 8.230 nan 0.000 0.435 106 L N -1.043 120.165 121.223 -0.024 0.000 2.046 106 L HA -0.219 4.121 4.340 0.000 0.000 0.208 106 L C 2.491 179.172 176.870 -0.315 0.000 1.077 106 L CA 0.974 55.779 54.840 -0.058 0.000 0.747 106 L CB -0.459 41.635 42.059 0.059 0.000 0.896 106 L HN 0.081 nan 8.230 nan 0.000 0.432 107 V N -0.747 118.961 119.914 -0.344 0.000 2.407 107 V HA -0.276 3.844 4.120 0.000 0.000 0.248 107 V C 2.513 178.393 176.094 -0.357 0.000 1.055 107 V CA 2.266 64.339 62.300 -0.378 0.000 1.049 107 V CB -0.775 30.837 31.823 -0.352 0.000 0.662 107 V HN 0.488 nan 8.190 nan 0.000 0.455 108 T N 0.562 114.956 114.554 -0.267 0.000 2.708 108 T HA -0.114 4.236 4.350 0.000 0.000 0.266 108 T C 1.891 176.403 174.700 -0.314 0.000 1.037 108 T CA 1.515 63.477 62.100 -0.230 0.000 1.146 108 T CB -0.288 68.496 68.868 -0.140 0.000 0.865 108 T HN 0.305 nan 8.240 nan 0.000 0.435 109 L N 0.795 121.823 121.223 -0.325 0.000 2.083 109 L HA -0.073 4.267 4.340 0.000 0.000 0.209 109 L C 3.100 179.646 176.870 -0.540 0.000 1.083 109 L CA 1.155 55.791 54.840 -0.340 0.000 0.752 109 L CB -0.785 41.191 42.059 -0.138 0.000 0.899 109 L HN 0.248 nan 8.230 nan 0.000 0.433 110 A N 0.289 122.541 122.820 -0.946 0.000 1.908 110 A HA -0.191 4.129 4.320 0.000 0.000 0.218 110 A C 2.461 179.734 177.584 -0.518 0.000 1.181 110 A CA 1.873 53.260 52.037 -1.083 0.000 0.627 110 A CB -0.624 17.691 19.000 -1.142 0.000 0.818 110 A HN 0.415 nan 8.150 nan 0.000 0.445 111 A N -2.372 120.166 122.820 -0.470 0.000 2.119 111 A HA -0.033 4.287 4.320 0.000 0.000 0.216 111 A C 1.863 179.116 177.584 -0.552 0.000 1.152 111 A CA 1.253 53.017 52.037 -0.455 0.000 0.708 111 A CB -0.508 18.204 19.000 -0.481 0.000 0.805 111 A HN 0.670 nan 8.150 nan 0.000 0.460 112 H N -1.724 117.118 119.070 -0.380 0.000 2.885 112 H HA 0.317 4.873 4.556 0.000 0.000 0.260 112 H C -0.038 175.165 175.328 -0.209 0.000 0.985 112 H CA 0.184 56.022 56.048 -0.350 0.000 1.210 112 H CB 0.471 29.828 29.762 -0.676 0.000 1.466 112 H HN 0.287 nan 8.280 nan 0.000 0.493 113 L N 3.585 124.756 121.223 -0.087 0.000 2.843 113 L HA 0.174 4.514 4.340 0.000 0.000 0.234 113 L C -1.513 175.373 176.870 0.027 0.000 1.264 113 L CA -1.370 53.469 54.840 -0.001 0.000 1.052 113 L CB 1.043 43.134 42.059 0.053 0.000 1.372 113 L HN -0.019 nan 8.230 nan 0.000 0.466 114 P HA -0.228 nan 4.420 nan 0.000 0.213 114 P C 1.468 178.806 177.300 0.064 0.000 1.170 114 P CA 1.596 64.707 63.100 0.019 0.000 0.898 114 P CB 0.450 32.146 31.700 -0.007 0.000 0.787 115 A N -0.029 122.822 122.820 0.051 0.000 1.898 115 A HA -0.176 4.144 4.320 0.000 0.000 0.216 115 A C 2.149 179.778 177.584 0.074 0.000 1.181 115 A CA 1.791 53.860 52.037 0.053 0.000 0.620 115 A CB -1.223 17.800 19.000 0.038 0.000 0.819 115 A HN 0.126 nan 8.150 nan 0.000 0.442 116 E N -1.405 118.852 120.200 0.094 0.000 2.285 116 E HA 0.043 4.393 4.350 0.000 0.000 0.194 116 E C 0.210 176.904 176.600 0.156 0.000 0.997 116 E CA 0.162 56.627 56.400 0.108 0.000 0.845 116 E CB -0.144 29.623 29.700 0.111 0.000 0.782 116 E HN 0.518 nan 8.360 nan 0.000 0.491 117 F N 2.371 122.328 119.950 0.013 0.000 2.640 117 F HA 0.108 4.635 4.527 0.000 0.000 0.354 117 F C 0.351 176.175 175.800 0.040 0.000 1.213 117 F CA -0.477 57.532 58.000 0.016 0.000 1.314 117 F CB -0.602 38.381 39.000 -0.029 0.000 1.679 117 F HN -0.200 nan 8.300 nan 0.000 0.622 118 T N 0.887 115.392 114.554 -0.081 0.000 2.816 118 T HA 0.273 4.623 4.350 0.000 0.000 0.282 118 T C -1.574 173.025 174.700 -0.169 0.000 0.993 118 T CA -1.650 60.402 62.100 -0.080 0.000 0.994 118 T CB 1.279 70.126 68.868 -0.035 0.000 1.025 118 T HN 0.099 nan 8.240 nan 0.000 0.529 119 P HA -0.088 nan 4.420 nan 0.000 0.216 119 P C 1.669 178.898 177.300 -0.118 0.000 1.153 119 P CA 1.699 64.739 63.100 -0.099 0.000 0.858 119 P CB -0.336 31.328 31.700 -0.060 0.000 0.789 120 A N -0.875 121.894 122.820 -0.084 0.000 1.902 120 A HA -0.144 4.176 4.320 0.000 0.000 0.217 120 A C 2.348 179.892 177.584 -0.066 0.000 1.181 120 A CA 1.751 53.748 52.037 -0.065 0.000 0.623 120 A CB -1.607 17.369 19.000 -0.040 0.000 0.818 120 A HN 0.049 nan 8.150 nan 0.000 0.443 121 V N -0.636 119.225 119.914 -0.089 0.000 2.379 121 V HA -0.250 3.870 4.120 0.000 0.000 0.245 121 V C 2.362 178.393 176.094 -0.104 0.000 1.044 121 V CA 2.106 64.363 62.300 -0.072 0.000 1.036 121 V CB -1.000 30.792 31.823 -0.053 0.000 0.664 121 V HN 0.854 nan 8.190 nan 0.000 0.453 122 H N 0.438 119.220 119.070 -0.479 0.000 2.289 122 H HA -0.243 4.313 4.556 0.000 0.000 0.296 122 H C 2.261 177.497 175.328 -0.154 0.000 1.091 122 H CA 1.703 57.419 56.048 -0.553 0.000 1.274 122 H CB 0.057 29.355 29.762 -0.773 0.000 1.364 122 H HN 0.413 nan 8.280 nan 0.000 0.490 123 A N 0.084 122.876 122.820 -0.046 0.000 1.908 123 A HA -0.184 4.136 4.320 0.000 0.000 0.218 123 A C 2.601 180.207 177.584 0.037 0.000 1.181 123 A CA 1.878 53.888 52.037 -0.044 0.000 0.627 123 A CB -0.769 18.181 19.000 -0.083 0.000 0.818 123 A HN 0.521 nan 8.150 nan 0.000 0.445 124 S N -0.233 115.489 115.700 0.037 0.000 2.368 124 S HA -0.064 4.406 4.470 0.000 0.000 0.224 124 S C 1.815 176.498 174.600 0.139 0.000 1.029 124 S CA 1.366 59.605 58.200 0.065 0.000 0.988 124 S CB -0.419 62.803 63.200 0.035 0.000 0.838 124 S HN 0.500 nan 8.310 nan 0.000 0.462 125 L N 1.077 122.403 121.223 0.171 0.000 2.056 125 L HA -0.142 4.198 4.340 0.000 0.000 0.207 125 L C 2.355 179.399 176.870 0.289 0.000 1.078 125 L CA 1.359 56.365 54.840 0.277 0.000 0.749 125 L CB -0.489 41.762 42.059 0.320 0.000 0.901 125 L HN 0.250 nan 8.230 nan 0.000 0.433 126 D N 0.046 120.591 120.400 0.242 0.000 2.144 126 D HA -0.182 4.458 4.640 0.000 0.000 0.199 126 D C 2.154 178.531 176.300 0.129 0.000 0.984 126 D CA 1.249 55.368 54.000 0.198 0.000 0.834 126 D CB 0.195 41.115 40.800 0.201 0.000 0.955 126 D HN 0.113 nan 8.370 nan 0.000 0.465 127 K N -0.873 119.599 120.400 0.121 0.000 2.097 127 K HA -0.095 4.225 4.320 0.000 0.000 0.205 127 K C 1.967 178.626 176.600 0.099 0.000 1.050 127 K CA 0.715 57.052 56.287 0.082 0.000 0.938 127 K CB -0.268 32.275 32.500 0.071 0.000 0.718 127 K HN 0.189 nan 8.250 nan 0.000 0.442 128 F N 1.976 121.932 119.950 0.009 0.000 2.102 128 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 128 F C 1.659 177.443 175.800 -0.026 0.000 1.105 128 F CA 1.356 59.346 58.000 -0.017 0.000 1.239 128 F CB -0.284 38.704 39.000 -0.019 0.000 0.991 128 F HN -0.127 nan 8.300 nan 0.000 0.474 129 L N -0.023 121.107 121.223 -0.155 0.000 2.093 129 L HA -0.140 4.200 4.340 0.000 0.000 0.208 129 L C 2.809 179.554 176.870 -0.209 0.000 1.085 129 L CA 1.014 55.692 54.840 -0.269 0.000 0.755 129 L CB -1.260 40.782 42.059 -0.028 0.000 0.904 129 L HN 0.265 nan 8.230 nan 0.000 0.435 130 A N -0.404 122.350 122.820 -0.111 0.000 1.902 130 A HA -0.196 4.124 4.320 0.000 0.000 0.217 130 A C 2.524 180.010 177.584 -0.164 0.000 1.181 130 A CA 2.121 54.094 52.037 -0.106 0.000 0.623 130 A CB -0.568 18.399 19.000 -0.054 0.000 0.818 130 A HN 0.376 nan 8.150 nan 0.000 0.443 131 S N -0.449 115.146 115.700 -0.176 0.000 2.356 131 S HA -0.130 4.340 4.470 0.000 0.000 0.223 131 S C 1.904 176.346 174.600 -0.262 0.000 1.032 131 S CA 1.401 59.492 58.200 -0.182 0.000 1.005 131 S CB -0.514 62.613 63.200 -0.122 0.000 0.867 131 S HN 0.346 nan 8.310 nan 0.000 0.449 132 V N 1.775 121.448 119.914 -0.401 0.000 2.287 132 V HA -0.183 3.937 4.120 0.000 0.000 0.248 132 V C 2.451 178.349 176.094 -0.327 0.000 1.053 132 V CA 1.966 64.027 62.300 -0.399 0.000 1.027 132 V CB -0.944 30.544 31.823 -0.558 0.000 0.646 132 V HN 0.430 nan 8.190 nan 0.000 0.447 133 S N -0.544 114.971 115.700 -0.309 0.000 2.370 133 S HA -0.216 4.254 4.470 0.000 0.000 0.226 133 S C 2.075 176.368 174.600 -0.511 0.000 1.033 133 S CA 1.974 59.931 58.200 -0.405 0.000 1.011 133 S CB -0.427 62.635 63.200 -0.231 0.000 0.852 133 S HN 0.686 nan 8.310 nan 0.000 0.457 134 T N 2.045 116.395 114.554 -0.342 0.000 2.708 134 T HA -0.060 4.290 4.350 0.000 0.000 0.266 134 T C 1.951 176.478 174.700 -0.288 0.000 1.037 134 T CA 1.235 63.157 62.100 -0.297 0.000 1.146 134 T CB -0.425 68.325 68.868 -0.197 0.000 0.865 134 T HN 0.178 nan 8.240 nan 0.000 0.435 135 V N 1.634 121.400 119.914 -0.247 0.000 2.287 135 V HA -0.134 3.986 4.120 0.000 0.000 0.248 135 V C 2.448 178.407 176.094 -0.225 0.000 1.053 135 V CA 1.540 63.724 62.300 -0.195 0.000 1.027 135 V CB -0.644 31.084 31.823 -0.158 0.000 0.646 135 V HN 0.462 nan 8.190 nan 0.000 0.447 136 L N 0.504 121.528 121.223 -0.331 0.000 2.275 136 L HA -0.094 4.246 4.340 0.000 0.000 0.215 136 L C 2.224 178.870 176.870 -0.373 0.000 1.119 136 L CA 1.795 56.427 54.840 -0.347 0.000 0.790 136 L CB -0.709 41.058 42.059 -0.488 0.000 0.919 136 L HN 0.594 nan 8.230 nan 0.000 0.443 137 T N -5.423 108.795 114.554 -0.560 0.000 3.092 137 T HA 0.041 4.391 4.350 0.000 0.000 0.258 137 T C 1.703 176.226 174.700 -0.295 0.000 1.031 137 T CA 0.371 62.060 62.100 -0.685 0.000 0.925 137 T CB 0.135 68.370 68.868 -1.055 0.000 1.036 137 T HN 0.287 nan 8.240 nan 0.000 0.544 138 S N 1.837 117.435 115.700 -0.169 0.000 2.447 138 S HA 0.030 4.500 4.470 0.000 0.000 0.233 138 S C 1.495 176.094 174.600 -0.002 0.000 1.006 138 S CA 0.341 58.488 58.200 -0.090 0.000 0.957 138 S CB -0.414 62.736 63.200 -0.083 0.000 0.773 138 S HN 0.547 nan 8.310 nan 0.000 0.507 139 K N -0.504 119.928 120.400 0.054 0.000 2.440 139 K HA 0.305 4.625 4.320 0.000 0.000 0.206 139 K C 0.257 176.902 176.600 0.076 0.000 1.025 139 K CA -0.262 56.059 56.287 0.057 0.000 1.135 139 K CB 0.065 32.577 32.500 0.020 0.000 0.856 139 K HN 0.214 nan 8.250 nan 0.000 0.502 140 Y N 1.845 122.084 120.300 -0.102 0.000 2.293 140 Y HA -0.129 4.422 4.550 0.000 0.000 0.291 140 Y C 0.974 176.867 175.900 -0.011 0.000 1.137 140 Y CA 0.847 58.898 58.100 -0.081 0.000 1.202 140 Y CB 0.157 38.580 38.460 -0.062 0.000 0.990 140 Y HN 0.103 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.588 120.500 0.147 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.160 56.100 0.101 0.000 0.921 141 R CB 0.000 30.355 30.300 0.091 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535