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 2qsp_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKGNV KAAWGKVGGH AAEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVAAALTKAV EHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPSDFTPA VHASLDKFLA NVSTVLTSKY 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 0.000 176.103 176.094 0.016 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 3.432 124.673 121.223 0.028 0.000 2.455 2 L HA 0.421 4.761 4.340 -0.001 0.000 0.272 2 L C 1.145 178.024 176.870 0.015 0.000 1.174 2 L CA 0.705 55.564 54.840 0.032 0.000 0.869 2 L CB 1.124 43.213 42.059 0.051 0.000 1.130 2 L HN 0.574 nan 8.230 nan 0.000 0.474 3 S N 2.405 118.110 115.700 0.009 0.000 2.596 3 S HA 0.175 4.644 4.470 -0.001 0.000 0.260 3 S C 1.274 175.873 174.600 -0.002 0.000 1.336 3 S CA -0.129 58.072 58.200 0.001 0.000 0.993 3 S CB 1.263 64.462 63.200 -0.002 0.000 0.923 3 S HN 0.700 nan 8.310 nan 0.000 0.567 4 A N 1.617 124.434 122.820 -0.005 0.000 1.917 4 A HA 0.033 4.352 4.320 -0.001 0.000 0.219 4 A C 2.438 180.015 177.584 -0.011 0.000 1.182 4 A CA 2.183 54.215 52.037 -0.008 0.000 0.633 4 A CB -1.764 17.232 19.000 -0.008 0.000 0.819 4 A HN 1.395 nan 8.150 nan 0.000 0.448 5 A N -0.354 122.460 122.820 -0.010 0.000 1.898 5 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 5 A C 1.785 179.361 177.584 -0.014 0.000 1.181 5 A CA 1.734 53.764 52.037 -0.012 0.000 0.620 5 A CB -0.522 18.471 19.000 -0.011 0.000 0.819 5 A HN 0.467 nan 8.150 nan 0.000 0.442 6 D N 0.001 120.396 120.400 -0.010 0.000 2.123 6 D HA -0.133 4.507 4.640 -0.001 0.000 0.196 6 D C 1.896 178.182 176.300 -0.023 0.000 0.992 6 D CA 1.409 55.405 54.000 -0.007 0.000 0.833 6 D CB -0.251 40.555 40.800 0.010 0.000 0.954 6 D HN 0.483 nan 8.370 nan 0.000 0.455 7 K N 0.187 120.573 120.400 -0.023 0.000 2.097 7 K HA -0.047 4.272 4.320 -0.001 0.000 0.205 7 K C 2.169 178.738 176.600 -0.052 0.000 1.050 7 K CA 1.112 57.373 56.287 -0.044 0.000 0.938 7 K CB -0.242 32.240 32.500 -0.030 0.000 0.718 7 K HN 0.099 nan 8.250 nan 0.000 0.442 8 G N 1.226 110.007 108.800 -0.032 0.000 2.404 8 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.215 8 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.215 8 G C 1.137 176.024 174.900 -0.022 0.000 1.174 8 G CA 0.924 46.010 45.100 -0.024 0.000 0.780 8 G HN 0.323 nan 8.290 nan 0.000 0.537 9 N N -0.131 118.555 118.700 -0.023 0.000 2.104 9 N HA -0.115 4.625 4.740 -0.001 0.000 0.190 9 N C 2.224 177.722 175.510 -0.020 0.000 1.024 9 N CA 1.108 54.148 53.050 -0.016 0.000 0.853 9 N CB -0.083 38.392 38.487 -0.020 0.000 1.008 9 N HN 0.177 nan 8.380 nan 0.000 0.424 10 V N 1.511 121.383 119.914 -0.070 0.000 2.358 10 V HA -0.201 3.918 4.120 -0.001 0.000 0.246 10 V C 2.013 178.048 176.094 -0.098 0.000 1.047 10 V CA 1.582 63.790 62.300 -0.154 0.000 1.035 10 V CB -0.366 31.225 31.823 -0.387 0.000 0.658 10 V HN 0.265 nan 8.190 nan 0.000 0.452 11 K N 0.268 120.620 120.400 -0.081 0.000 2.097 11 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 11 K C 2.289 178.918 176.600 0.049 0.000 1.049 11 K CA 1.436 57.713 56.287 -0.017 0.000 0.933 11 K CB -0.373 32.109 32.500 -0.029 0.000 0.717 11 K HN 0.475 nan 8.250 nan 0.000 0.442 12 A N 1.477 124.317 122.820 0.034 0.000 1.898 12 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 12 A C 2.370 180.000 177.584 0.077 0.000 1.181 12 A CA 1.663 53.728 52.037 0.046 0.000 0.620 12 A CB -0.623 18.395 19.000 0.030 0.000 0.819 12 A HN 0.311 nan 8.150 nan 0.000 0.442 13 A N -1.469 121.411 122.820 0.099 0.000 1.877 13 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 13 A C 2.155 179.858 177.584 0.199 0.000 1.186 13 A CA 1.304 53.431 52.037 0.150 0.000 0.620 13 A CB -0.958 18.149 19.000 0.179 0.000 0.822 13 A HN 0.809 nan 8.150 nan 0.000 0.443 14 W N 0.632 121.931 121.300 -0.003 0.000 2.374 14 W HA -0.138 4.522 4.660 -0.001 0.000 0.288 14 W C 2.143 178.673 176.519 0.018 0.000 1.218 14 W CA 1.211 58.561 57.345 0.007 0.000 1.245 14 W CB -0.257 29.173 29.460 -0.050 0.000 1.126 14 W HN 0.435 nan 8.180 nan 0.000 0.545 15 G N 0.814 109.684 108.800 0.116 0.000 2.421 15 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.216 15 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.216 15 G C 1.587 176.479 174.900 -0.014 0.000 1.171 15 G CA 0.824 45.945 45.100 0.035 0.000 0.775 15 G HN 0.026 nan 8.290 nan 0.000 0.543 16 K N 0.359 120.768 120.400 0.015 0.000 2.097 16 K HA -0.012 4.308 4.320 -0.001 0.000 0.206 16 K C 2.623 179.224 176.600 0.001 0.000 1.049 16 K CA 0.638 56.940 56.287 0.025 0.000 0.933 16 K CB -0.839 31.699 32.500 0.063 0.000 0.717 16 K HN 0.280 nan 8.250 nan 0.000 0.442 17 V N 0.440 120.299 119.914 -0.092 0.000 2.332 17 V HA -0.226 3.894 4.120 -0.001 0.000 0.248 17 V C 1.770 177.698 176.094 -0.276 0.000 1.055 17 V CA 1.877 64.049 62.300 -0.214 0.000 1.038 17 V CB -1.177 30.252 31.823 -0.657 0.000 0.651 17 V HN 0.640 nan 8.190 nan 0.000 0.450 18 G N -0.169 108.455 108.800 -0.293 0.000 2.556 18 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.283 18 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.283 18 G C 0.859 175.563 174.900 -0.326 0.000 1.177 18 G CA 0.189 45.149 45.100 -0.232 0.000 0.978 18 G HN 1.098 nan 8.290 nan 0.000 0.554 19 G N -0.914 107.650 108.800 -0.393 0.000 3.026 19 G HA2 0.302 4.261 3.960 -0.001 0.000 0.208 19 G HA3 0.302 4.261 3.960 -0.001 0.000 0.208 19 G C 0.947 175.498 174.900 -0.581 0.000 1.169 19 G CA 1.216 46.056 45.100 -0.432 0.000 0.788 19 G HN 0.756 nan 8.290 nan 0.000 0.533 20 H N 0.022 118.809 119.070 -0.472 0.000 2.551 20 H HA 0.309 4.865 4.556 -0.001 0.000 0.271 20 H C 2.411 177.169 175.328 -0.950 0.000 0.984 20 H CA 0.323 55.910 56.048 -0.768 0.000 1.164 20 H CB 0.286 29.389 29.762 -1.099 0.000 1.437 20 H HN 0.359 nan 8.280 nan 0.000 0.550 21 A N 1.585 124.064 122.820 -0.568 0.000 1.873 21 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 21 A C 2.677 180.154 177.584 -0.180 0.000 1.193 21 A CA 2.102 53.887 52.037 -0.419 0.000 0.629 21 A CB -0.840 18.006 19.000 -0.257 0.000 0.826 21 A HN 0.424 nan 8.150 nan 0.000 0.447 22 A N -0.634 122.108 122.820 -0.129 0.000 1.908 22 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 22 A C 1.929 179.492 177.584 -0.035 0.000 1.181 22 A CA 1.784 53.797 52.037 -0.040 0.000 0.627 22 A CB -0.640 18.340 19.000 -0.034 0.000 0.818 22 A HN 0.663 nan 8.150 nan 0.000 0.445 23 E N -1.275 118.861 120.200 -0.108 0.000 2.085 23 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 23 E C 1.861 178.509 176.600 0.079 0.000 0.994 23 E CA 1.636 58.008 56.400 -0.046 0.000 0.801 23 E CB -0.297 29.337 29.700 -0.110 0.000 0.743 23 E HN 0.783 nan 8.360 nan 0.000 0.453 24 Y N -0.129 120.108 120.300 -0.104 0.000 2.286 24 Y HA 0.023 4.573 4.550 -0.001 0.000 0.293 24 Y C 2.497 178.394 175.900 -0.004 0.000 1.124 24 Y CA 0.804 58.839 58.100 -0.108 0.000 1.178 24 Y CB -1.214 37.148 38.460 -0.163 0.000 1.010 24 Y HN 0.051 nan 8.280 nan 0.000 0.536 25 G N 0.032 108.940 108.800 0.179 0.000 2.446 25 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.217 25 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.217 25 G C 1.981 176.942 174.900 0.102 0.000 1.168 25 G CA 1.430 46.618 45.100 0.147 0.000 0.771 25 G HN 0.452 nan 8.290 nan 0.000 0.551 26 A N 0.609 123.486 122.820 0.096 0.000 1.902 26 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 26 A C 2.170 179.806 177.584 0.087 0.000 1.181 26 A CA 2.073 54.164 52.037 0.090 0.000 0.623 26 A CB -0.517 18.532 19.000 0.082 0.000 0.818 26 A HN 0.496 nan 8.150 nan 0.000 0.443 27 E N -0.163 120.101 120.200 0.107 0.000 2.077 27 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 27 E C 2.149 178.777 176.600 0.047 0.000 0.989 27 E CA 1.103 57.565 56.400 0.102 0.000 0.800 27 E CB -0.276 29.508 29.700 0.140 0.000 0.746 27 E HN 0.535 nan 8.360 nan 0.000 0.452 28 A N 1.093 123.936 122.820 0.040 0.000 1.883 28 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 28 A C 2.223 179.753 177.584 -0.090 0.000 1.186 28 A CA 1.353 53.386 52.037 -0.006 0.000 0.624 28 A CB -0.760 18.259 19.000 0.031 0.000 0.822 28 A HN 0.322 nan 8.150 nan 0.000 0.444 29 L N -0.865 120.279 121.223 -0.131 0.000 2.012 29 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 29 L C 2.718 179.328 176.870 -0.432 0.000 1.073 29 L CA 1.974 56.569 54.840 -0.408 0.000 0.748 29 L CB -0.583 41.315 42.059 -0.269 0.000 0.891 29 L HN 0.638 nan 8.230 nan 0.000 0.431 30 E N 0.533 120.692 120.200 -0.069 0.000 2.038 30 E HA -0.261 4.088 4.350 -0.001 0.000 0.195 30 E C 2.357 178.980 176.600 0.039 0.000 1.000 30 E CA 1.338 57.792 56.400 0.092 0.000 0.803 30 E CB 0.037 29.827 29.700 0.149 0.000 0.750 30 E HN 0.349 nan 8.360 nan 0.000 0.448 31 R N -0.024 120.468 120.500 -0.012 0.000 2.105 31 R HA -0.161 4.178 4.340 -0.001 0.000 0.239 31 R C 2.567 178.850 176.300 -0.028 0.000 1.135 31 R CA 1.845 57.928 56.100 -0.028 0.000 0.967 31 R CB -0.372 29.906 30.300 -0.037 0.000 0.861 31 R HN 0.383 nan 8.270 nan 0.000 0.442 32 M N -0.079 119.484 119.600 -0.062 0.000 2.099 32 M HA -0.159 4.321 4.480 -0.001 0.000 0.262 32 M C 1.373 177.729 176.300 0.094 0.000 1.067 32 M CA 1.760 57.088 55.300 0.047 0.000 1.124 32 M CB -0.022 32.480 32.600 -0.163 0.000 1.353 32 M HN 0.013 nan 8.290 nan 0.000 0.410 33 F N 0.691 120.687 119.950 0.076 0.000 2.171 33 F HA -0.139 4.388 4.527 -0.001 0.000 0.300 33 F C 2.143 177.956 175.800 0.020 0.000 1.090 33 F CA 1.181 59.211 58.000 0.051 0.000 1.293 33 F CB -0.984 38.018 39.000 0.002 0.000 1.013 33 F HN 0.159 nan 8.300 nan 0.000 0.486 34 L N -1.504 119.820 121.223 0.170 0.000 2.095 34 L HA -0.132 4.207 4.340 -0.001 0.000 0.204 34 L C 2.366 179.188 176.870 -0.081 0.000 1.080 34 L CA 1.071 55.939 54.840 0.047 0.000 0.759 34 L CB -0.624 41.445 42.059 0.017 0.000 0.914 34 L HN 0.017 nan 8.230 nan 0.000 0.439 35 S N -0.712 114.845 115.700 -0.237 0.000 2.436 35 S HA 0.031 4.500 4.470 -0.001 0.000 0.228 35 S C 0.222 174.335 174.600 -0.811 0.000 1.014 35 S CA 0.753 58.570 58.200 -0.638 0.000 0.950 35 S CB 0.058 62.639 63.200 -1.033 0.000 0.784 35 S HN 0.205 nan 8.310 nan 0.000 0.504 36 F N 0.318 120.323 119.950 0.091 0.000 2.660 36 F HA 0.405 4.932 4.527 0.000 0.000 0.352 36 F C -2.454 173.427 175.800 0.135 0.000 1.257 36 F CA -2.384 55.673 58.000 0.095 0.000 1.200 36 F CB 0.944 39.993 39.000 0.081 0.000 1.473 36 F HN -0.088 nan 8.300 nan 0.000 0.561 37 P HA -0.176 nan 4.420 nan 0.000 0.221 37 P C 2.016 179.428 177.300 0.186 0.000 1.145 37 P CA 1.528 64.734 63.100 0.177 0.000 0.795 37 P CB 0.144 31.902 31.700 0.095 0.000 0.775 38 T N -1.747 112.922 114.554 0.192 0.000 2.881 38 T HA -0.156 4.193 4.350 -0.001 0.000 0.270 38 T C 1.768 176.615 174.700 0.246 0.000 1.068 38 T CA 2.160 64.358 62.100 0.164 0.000 1.131 38 T CB -1.431 67.512 68.868 0.124 0.000 0.871 38 T HN 0.224 nan 8.240 nan 0.000 0.479 39 T N -0.354 114.411 114.554 0.352 0.000 2.849 39 T HA -0.061 4.288 4.350 -0.001 0.000 0.270 39 T C 1.857 176.925 174.700 0.613 0.000 1.066 39 T CA 1.266 63.664 62.100 0.497 0.000 1.130 39 T CB -0.506 68.615 68.868 0.421 0.000 0.864 39 T HN 0.525 nan 8.240 nan 0.000 0.481 40 K N 1.278 121.912 120.400 0.390 0.000 2.209 40 K HA -0.070 4.249 4.320 -0.001 0.000 0.204 40 K C 2.669 179.322 176.600 0.090 0.000 1.048 40 K CA 1.680 58.004 56.287 0.062 0.000 0.940 40 K CB -0.530 31.905 32.500 -0.107 0.000 0.729 40 K HN 0.700 nan 8.250 nan 0.000 0.451 41 T N -1.757 112.835 114.554 0.063 0.000 2.977 41 T HA -0.153 4.196 4.350 -0.001 0.000 0.271 41 T C 1.489 176.043 174.700 -0.244 0.000 1.105 41 T CA 0.862 62.895 62.100 -0.112 0.000 1.116 41 T CB -0.362 68.397 68.868 -0.181 0.000 0.878 41 T HN 0.184 nan 8.240 nan 0.000 0.509 42 Y N 0.209 120.486 120.300 -0.039 0.000 2.561 42 Y HA 0.339 4.888 4.550 -0.002 0.000 0.291 42 Y C 0.536 176.080 175.900 -0.594 0.000 1.141 42 Y CA -0.248 57.680 58.100 -0.288 0.000 1.303 42 Y CB -0.100 38.135 38.460 -0.375 0.000 1.015 42 Y HN 0.269 nan 8.280 nan 0.000 0.547 43 F N 0.312 120.175 119.950 -0.145 0.000 2.679 43 F HA 0.318 4.844 4.527 -0.001 0.000 0.354 43 F C -1.709 173.993 175.800 -0.164 0.000 1.423 43 F CA -2.164 55.624 58.000 -0.354 0.000 1.141 43 F CB 0.595 39.169 39.000 -0.711 0.000 1.168 43 F HN -0.112 nan 8.300 nan 0.000 0.530 44 P HA -0.153 nan 4.420 nan 0.000 0.218 44 P C 0.663 177.813 177.300 -0.250 0.000 1.149 44 P CA 1.686 64.685 63.100 -0.168 0.000 0.817 44 P CB 0.122 31.667 31.700 -0.258 0.000 0.785 45 H N -2.510 116.671 119.070 0.186 0.000 2.520 45 H HA 0.249 4.805 4.556 -0.001 0.000 0.284 45 H C 0.121 175.583 175.328 0.223 0.000 1.037 45 H CA -0.472 55.677 56.048 0.167 0.000 1.168 45 H CB -0.465 29.360 29.762 0.105 0.000 1.497 45 H HN 0.025 nan 8.280 nan 0.000 0.547 46 F N 1.214 121.202 119.950 0.063 0.000 2.375 46 F HA 0.099 4.626 4.527 -0.000 0.000 0.333 46 F C 0.826 176.601 175.800 -0.041 0.000 1.104 46 F CA -1.114 56.899 58.000 0.021 0.000 1.149 46 F CB 0.651 39.647 39.000 -0.006 0.000 1.190 46 F HN 0.102 nan 8.300 nan 0.000 0.533 47 D N 3.729 124.176 120.400 0.078 0.000 2.295 47 D HA 0.175 4.814 4.640 -0.001 0.000 0.248 47 D C 0.151 176.468 176.300 0.029 0.000 1.154 47 D CA 0.038 54.055 54.000 0.029 0.000 0.857 47 D CB 0.792 41.591 40.800 -0.001 0.000 1.117 47 D HN 0.544 nan 8.370 nan 0.000 0.468 48 L N 2.927 124.130 121.223 -0.034 0.000 2.808 48 L HA 0.066 4.405 4.340 -0.001 0.000 0.246 48 L C 1.110 177.979 176.870 -0.003 0.000 1.153 48 L CA -0.365 54.421 54.840 -0.090 0.000 0.956 48 L CB 0.135 41.931 42.059 -0.439 0.000 1.270 48 L HN 0.297 nan 8.230 nan 0.000 0.528 49 S N -1.288 114.422 115.700 0.017 0.000 2.560 49 S HA -0.084 4.386 4.470 -0.001 0.000 0.276 49 S C 0.163 174.818 174.600 0.091 0.000 1.350 49 S CA -0.324 57.910 58.200 0.057 0.000 1.024 49 S CB 0.232 63.458 63.200 0.043 0.000 0.864 49 S HN 0.353 nan 8.310 nan 0.000 0.536 50 H N 0.914 120.008 119.070 0.039 0.000 3.001 50 H HA 0.378 4.933 4.556 -0.001 0.000 0.334 50 H C 1.624 176.977 175.328 0.041 0.000 1.034 50 H CA 1.435 57.511 56.048 0.046 0.000 1.420 50 H CB -0.270 29.513 29.762 0.034 0.000 1.405 50 H HN 1.188 nan 8.280 nan 0.000 0.593 51 G N 3.060 111.504 108.800 -0.594 0.000 2.184 51 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.264 51 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.264 51 G C 0.546 175.363 174.900 -0.138 0.000 0.975 51 G CA 0.547 45.415 45.100 -0.387 0.000 0.642 51 G HN 0.947 nan 8.290 nan 0.000 0.536 52 S N 0.461 116.121 115.700 -0.067 0.000 2.575 52 S HA 0.433 4.903 4.470 -0.001 0.000 0.295 52 S C 1.888 176.483 174.600 -0.008 0.000 1.267 52 S CA 0.758 58.947 58.200 -0.019 0.000 1.074 52 S CB 0.768 63.978 63.200 0.016 0.000 0.829 52 S HN 1.700 nan 8.310 nan 0.000 0.497 53 A N 4.668 127.479 122.820 -0.015 0.000 2.070 53 A HA -0.090 4.230 4.320 -0.001 0.000 0.220 53 A C 2.127 179.720 177.584 0.017 0.000 1.159 53 A CA 1.396 53.430 52.037 -0.005 0.000 0.656 53 A CB -0.425 18.565 19.000 -0.016 0.000 0.800 53 A HN 0.955 nan 8.150 nan 0.000 0.453 54 Q N -0.621 119.180 119.800 0.003 0.000 2.123 54 Q HA -0.078 4.262 4.340 -0.001 0.000 0.199 54 Q C 2.072 178.203 176.000 0.219 0.000 0.966 54 Q CA 1.464 57.277 55.803 0.018 0.000 0.845 54 Q CB -0.221 28.392 28.738 -0.208 0.000 0.907 54 Q HN 0.528 nan 8.270 nan 0.000 0.439 55 V N 1.400 121.431 119.914 0.194 0.000 2.358 55 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 55 V C 2.275 178.478 176.094 0.182 0.000 1.047 55 V CA 1.869 64.306 62.300 0.228 0.000 1.035 55 V CB -0.547 31.395 31.823 0.197 0.000 0.658 55 V HN 0.318 nan 8.190 nan 0.000 0.452 56 K N 0.587 121.054 120.400 0.112 0.000 2.032 56 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 56 K C 2.162 178.821 176.600 0.098 0.000 1.048 56 K CA 1.888 58.223 56.287 0.080 0.000 0.927 56 K CB -0.660 31.862 32.500 0.036 0.000 0.712 56 K HN 0.469 nan 8.250 nan 0.000 0.441 57 G N -0.516 108.354 108.800 0.116 0.000 2.402 57 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.216 57 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.216 57 G C 1.328 176.337 174.900 0.182 0.000 1.162 57 G CA 1.186 46.361 45.100 0.124 0.000 0.777 57 G HN 0.461 nan 8.290 nan 0.000 0.539 58 H N 0.532 119.712 119.070 0.183 0.000 2.428 58 H HA 0.069 4.624 4.556 -0.001 0.000 0.296 58 H C 2.680 178.102 175.328 0.158 0.000 1.062 58 H CA 1.531 57.715 56.048 0.226 0.000 1.350 58 H CB -0.364 29.590 29.762 0.321 0.000 1.403 58 H HN 0.242 nan 8.280 nan 0.000 0.533 59 G N -0.036 108.856 108.800 0.154 0.000 2.440 59 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.218 59 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.218 59 G C 1.901 176.833 174.900 0.053 0.000 1.154 59 G CA 0.931 46.085 45.100 0.090 0.000 0.767 59 G HN 0.567 nan 8.290 nan 0.000 0.552 60 A N 0.750 123.598 122.820 0.048 0.000 1.902 60 A HA -0.006 4.314 4.320 -0.001 0.000 0.217 60 A C 2.327 179.928 177.584 0.028 0.000 1.181 60 A CA 2.006 54.065 52.037 0.037 0.000 0.623 60 A CB -0.330 18.690 19.000 0.034 0.000 0.818 60 A HN 0.401 nan 8.150 nan 0.000 0.443 61 K N -0.500 119.892 120.400 -0.014 0.000 2.057 61 K HA -0.031 4.288 4.320 -0.001 0.000 0.206 61 K C 1.879 178.456 176.600 -0.039 0.000 1.050 61 K CA 1.296 57.560 56.287 -0.038 0.000 0.935 61 K CB -0.368 32.074 32.500 -0.096 0.000 0.715 61 K HN 0.282 nan 8.250 nan 0.000 0.439 62 V N 1.667 121.529 119.914 -0.087 0.000 2.287 62 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 62 V C 2.399 178.547 176.094 0.090 0.000 1.053 62 V CA 2.118 64.416 62.300 -0.004 0.000 1.027 62 V CB -0.799 31.030 31.823 0.011 0.000 0.646 62 V HN 0.376 nan 8.190 nan 0.000 0.447 63 A N 0.113 123.018 122.820 0.142 0.000 1.883 63 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 63 A C 2.454 180.201 177.584 0.270 0.000 1.186 63 A CA 2.467 54.670 52.037 0.277 0.000 0.624 63 A CB -0.969 18.162 19.000 0.219 0.000 0.822 63 A HN 0.615 nan 8.150 nan 0.000 0.444 64 A N -0.297 122.616 122.820 0.156 0.000 1.908 64 A HA 0.099 4.419 4.320 -0.001 0.000 0.218 64 A C 2.503 180.149 177.584 0.103 0.000 1.181 64 A CA 2.333 54.448 52.037 0.130 0.000 0.627 64 A CB -1.018 18.029 19.000 0.079 0.000 0.818 64 A HN 1.153 nan 8.150 nan 0.000 0.445 65 A N -0.495 122.367 122.820 0.070 0.000 1.930 65 A HA 0.027 4.347 4.320 -0.001 0.000 0.217 65 A C 2.156 179.746 177.584 0.009 0.000 1.175 65 A CA 1.364 53.420 52.037 0.032 0.000 0.627 65 A CB -0.522 18.491 19.000 0.022 0.000 0.815 65 A HN 0.474 nan 8.150 nan 0.000 0.443 66 L N -0.804 120.425 121.223 0.011 0.000 2.046 66 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 66 L C 2.791 179.512 176.870 -0.248 0.000 1.077 66 L CA 1.746 56.513 54.840 -0.121 0.000 0.747 66 L CB -0.903 41.033 42.059 -0.204 0.000 0.896 66 L HN 0.333 nan 8.230 nan 0.000 0.432 67 T N -0.562 113.985 114.554 -0.013 0.000 2.720 67 T HA -0.262 4.088 4.350 -0.001 0.000 0.268 67 T C 1.911 176.650 174.700 0.065 0.000 1.037 67 T CA 1.571 63.732 62.100 0.101 0.000 1.144 67 T CB -0.129 68.961 68.868 0.370 0.000 0.864 67 T HN 0.250 nan 8.240 nan 0.000 0.444 68 K N 1.004 121.456 120.400 0.086 0.000 2.063 68 K HA -0.078 4.241 4.320 -0.001 0.000 0.208 68 K C 2.521 179.219 176.600 0.163 0.000 1.048 68 K CA 1.302 57.661 56.287 0.119 0.000 0.928 68 K CB -0.347 32.164 32.500 0.018 0.000 0.713 68 K HN 0.281 nan 8.250 nan 0.000 0.442 69 A N 0.692 123.556 122.820 0.074 0.000 1.908 69 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 69 A C 2.245 179.920 177.584 0.152 0.000 1.181 69 A CA 1.811 53.927 52.037 0.131 0.000 0.627 69 A CB -0.727 18.352 19.000 0.132 0.000 0.818 69 A HN 0.190 nan 8.150 nan 0.000 0.445 70 V N 0.229 120.127 119.914 -0.027 0.000 2.343 70 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 70 V C 2.235 178.283 176.094 -0.076 0.000 1.051 70 V CA 2.284 64.458 62.300 -0.209 0.000 1.036 70 V CB -0.908 30.660 31.823 -0.425 0.000 0.654 70 V HN 0.664 nan 8.190 nan 0.000 0.451 71 E N -0.929 119.275 120.200 0.006 0.000 2.418 71 E HA -0.112 4.237 4.350 -0.001 0.000 0.197 71 E C 0.562 176.984 176.600 -0.297 0.000 1.026 71 E CA 0.680 57.028 56.400 -0.085 0.000 0.862 71 E CB -0.012 29.667 29.700 -0.035 0.000 0.799 71 E HN 0.765 nan 8.360 nan 0.000 0.518 72 H N -0.703 118.364 119.070 -0.005 0.000 2.587 72 H HA 0.216 4.771 4.556 -0.001 0.000 0.245 72 H C 0.797 176.132 175.328 0.012 0.000 1.238 72 H CA -0.175 55.875 56.048 0.003 0.000 0.963 72 H CB 0.123 29.888 29.762 0.004 0.000 1.904 72 H HN -0.012 nan 8.280 nan 0.000 0.584 73 L N -0.219 121.043 121.223 0.066 0.000 2.265 73 L HA -0.127 4.212 4.340 -0.001 0.000 0.215 73 L C 1.192 178.094 176.870 0.054 0.000 1.117 73 L CA 1.099 55.980 54.840 0.069 0.000 0.782 73 L CB 0.095 42.168 42.059 0.024 0.000 0.914 73 L HN 0.427 nan 8.230 nan 0.000 0.441 74 D N -0.691 119.733 120.400 0.039 0.000 2.347 74 D HA -0.061 4.578 4.640 -0.001 0.000 0.213 74 D C 0.246 176.568 176.300 0.036 0.000 0.985 74 D CA 0.859 54.876 54.000 0.028 0.000 0.879 74 D CB 0.315 41.122 40.800 0.012 0.000 0.919 74 D HN 0.192 nan 8.370 nan 0.000 0.526 75 D N 0.060 120.496 120.400 0.059 0.000 2.846 75 D HA 0.126 4.765 4.640 -0.001 0.000 0.279 75 D C 1.231 177.556 176.300 0.042 0.000 1.222 75 D CA -0.193 53.834 54.000 0.046 0.000 0.769 75 D CB 0.052 40.885 40.800 0.055 0.000 1.299 75 D HN -0.119 nan 8.370 nan 0.000 0.537 76 L N 0.997 122.235 121.223 0.025 0.000 2.046 76 L HA 0.014 4.353 4.340 -0.001 0.000 0.208 76 L C -0.612 176.234 176.870 -0.040 0.000 1.077 76 L CA 1.165 56.002 54.840 -0.004 0.000 0.747 76 L CB -1.120 40.926 42.059 -0.021 0.000 0.896 76 L HN 0.256 nan 8.230 nan 0.000 0.432 77 P HA -0.146 nan 4.420 nan 0.000 0.216 77 P C 1.489 178.760 177.300 -0.048 0.000 1.150 77 P CA 1.698 64.766 63.100 -0.054 0.000 0.837 77 P CB -0.112 31.561 31.700 -0.045 0.000 0.786 78 G N -0.198 108.582 108.800 -0.035 0.000 2.395 78 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.214 78 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.214 78 G C 1.650 176.509 174.900 -0.067 0.000 1.177 78 G CA 0.701 45.779 45.100 -0.037 0.000 0.794 78 G HN 0.275 nan 8.290 nan 0.000 0.532 79 A N 0.441 123.207 122.820 -0.091 0.000 1.948 79 A HA 0.091 4.411 4.320 -0.001 0.000 0.220 79 A C 2.028 179.535 177.584 -0.129 0.000 1.177 79 A CA 1.062 52.989 52.037 -0.184 0.000 0.636 79 A CB -0.301 18.578 19.000 -0.203 0.000 0.815 79 A HN 0.358 nan 8.150 nan 0.000 0.449 80 L N -0.812 120.357 121.223 -0.089 0.000 2.872 80 L HA 0.144 4.484 4.340 -0.001 0.000 0.245 80 L C 2.040 178.877 176.870 -0.056 0.000 1.211 80 L CA 0.203 54.998 54.840 -0.076 0.000 1.013 80 L CB 0.139 42.140 42.059 -0.097 0.000 1.326 80 L HN 0.385 nan 8.230 nan 0.000 0.525 81 S N 0.750 116.420 115.700 -0.051 0.000 2.365 81 S HA -0.217 4.253 4.470 -0.001 0.000 0.221 81 S C 1.833 176.423 174.600 -0.016 0.000 1.037 81 S CA 1.749 59.927 58.200 -0.036 0.000 1.060 81 S CB 0.077 63.257 63.200 -0.033 0.000 0.974 81 S HN 0.501 nan 8.310 nan 0.000 0.427 82 E N 0.391 120.588 120.200 -0.006 0.000 2.118 82 E HA -0.120 4.229 4.350 -0.001 0.000 0.195 82 E C 2.182 178.807 176.600 0.043 0.000 0.992 82 E CA 1.141 57.550 56.400 0.015 0.000 0.804 82 E CB -0.282 29.426 29.700 0.013 0.000 0.741 82 E HN 0.510 nan 8.360 nan 0.000 0.458 83 L N 0.476 121.734 121.223 0.058 0.000 2.156 83 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 83 L C 2.702 179.696 176.870 0.207 0.000 1.095 83 L CA 0.618 55.556 54.840 0.162 0.000 0.770 83 L CB -0.293 41.852 42.059 0.143 0.000 0.914 83 L HN 0.105 nan 8.230 nan 0.000 0.439 84 S N -0.011 115.718 115.700 0.049 0.000 2.368 84 S HA -0.257 4.212 4.470 -0.001 0.000 0.224 84 S C 1.657 176.258 174.600 0.002 0.000 1.029 84 S CA 1.885 60.072 58.200 -0.023 0.000 0.988 84 S CB -0.148 62.998 63.200 -0.091 0.000 0.838 84 S HN 0.499 nan 8.310 nan 0.000 0.462 85 D N 0.044 120.458 120.400 0.023 0.000 2.123 85 D HA -0.119 4.520 4.640 -0.001 0.000 0.196 85 D C 1.967 178.298 176.300 0.052 0.000 0.992 85 D CA 1.250 55.282 54.000 0.053 0.000 0.833 85 D CB -0.244 40.594 40.800 0.063 0.000 0.954 85 D HN 0.368 nan 8.370 nan 0.000 0.455 86 L N -0.205 121.038 121.223 0.034 0.000 1.994 86 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 86 L C 1.851 178.667 176.870 -0.089 0.000 1.071 86 L CA 1.996 56.806 54.840 -0.050 0.000 0.745 86 L CB -0.698 41.300 42.059 -0.102 0.000 0.892 86 L HN 0.161 nan 8.230 nan 0.000 0.431 87 H N -1.042 118.042 119.070 0.024 0.000 2.403 87 H HA 0.176 4.731 4.556 -0.001 0.000 0.298 87 H C 2.019 177.365 175.328 0.031 0.000 1.059 87 H CA 1.288 57.377 56.048 0.068 0.000 1.363 87 H CB -0.242 29.639 29.762 0.198 0.000 1.410 87 H HN 0.486 nan 8.280 nan 0.000 0.528 88 A N -0.431 122.389 122.820 -0.000 0.000 1.887 88 A HA -0.086 4.234 4.320 -0.001 0.000 0.212 88 A C 2.040 179.659 177.584 0.059 0.000 1.198 88 A CA 1.268 53.129 52.037 -0.294 0.000 0.628 88 A CB -0.443 18.132 19.000 -0.708 0.000 0.847 88 A HN 0.579 nan 8.150 nan 0.000 0.449 89 H N -0.995 118.059 119.070 -0.026 0.000 2.388 89 H HA 0.126 4.681 4.556 -0.001 0.000 0.304 89 H C 2.155 177.514 175.328 0.052 0.000 1.049 89 H CA 1.103 57.173 56.048 0.037 0.000 1.371 89 H CB 0.066 29.834 29.762 0.011 0.000 1.436 89 H HN 0.388 nan 8.280 nan 0.000 0.544 90 K N 0.702 121.015 120.400 -0.144 0.000 2.007 90 K HA -0.046 4.274 4.320 -0.001 0.000 0.206 90 K C 2.051 178.606 176.600 -0.075 0.000 1.047 90 K CA 1.125 57.295 56.287 -0.195 0.000 0.937 90 K CB 0.128 32.542 32.500 -0.143 0.000 0.718 90 K HN 0.283 nan 8.250 nan 0.000 0.438 91 L N -0.098 121.116 121.223 -0.016 0.000 2.529 91 L HA 0.158 4.498 4.340 -0.001 0.000 0.223 91 L C 0.228 177.192 176.870 0.157 0.000 1.113 91 L CA -0.090 54.771 54.840 0.034 0.000 0.861 91 L CB 0.129 42.168 42.059 -0.033 0.000 1.012 91 L HN 0.160 nan 8.230 nan 0.000 0.461 92 R N 0.072 120.703 120.500 0.219 0.000 3.333 92 R HA -0.138 4.201 4.340 -0.001 0.000 0.256 92 R C -0.588 175.955 176.300 0.405 0.000 1.010 92 R CA 0.119 56.432 56.100 0.355 0.000 0.680 92 R CB -2.176 28.268 30.300 0.239 0.000 1.102 92 R HN 0.016 nan 8.270 nan 0.000 0.440 93 V N 1.104 121.248 119.914 0.384 0.000 2.521 93 V HA 0.004 4.123 4.120 -0.001 0.000 0.286 93 V C 1.064 177.372 176.094 0.356 0.000 1.034 93 V CA -0.167 62.245 62.300 0.186 0.000 1.045 93 V CB 1.094 32.870 31.823 -0.078 0.000 0.974 93 V HN 0.261 nan 8.190 nan 0.000 0.480 94 D N 7.821 128.362 120.400 0.235 0.000 2.458 94 D HA 0.063 4.703 4.640 -0.001 0.000 0.243 94 D C -1.387 175.061 176.300 0.246 0.000 1.146 94 D CA -1.568 52.550 54.000 0.195 0.000 0.877 94 D CB 1.903 42.804 40.800 0.169 0.000 1.176 94 D HN 0.239 nan 8.370 nan 0.000 0.461 95 P HA -0.169 nan 4.420 nan 0.000 0.218 95 P C 1.638 179.089 177.300 0.251 0.000 1.146 95 P CA 0.353 63.668 63.100 0.357 0.000 0.813 95 P CB 0.177 31.995 31.700 0.198 0.000 0.778 96 V N 0.373 120.357 119.914 0.116 0.000 2.380 96 V HA -0.309 3.811 4.120 -0.001 0.000 0.251 96 V C 1.795 177.877 176.094 -0.020 0.000 1.063 96 V CA 2.374 64.694 62.300 0.032 0.000 1.055 96 V CB -1.375 30.445 31.823 -0.005 0.000 0.657 96 V HN 0.089 nan 8.190 nan 0.000 0.455 97 N N -0.549 118.114 118.700 -0.061 0.000 2.223 97 N HA -0.102 4.638 4.740 -0.001 0.000 0.185 97 N C 1.528 176.850 175.510 -0.314 0.000 1.016 97 N CA 1.674 54.583 53.050 -0.236 0.000 0.863 97 N CB -0.304 37.938 38.487 -0.409 0.000 0.983 97 N HN 0.585 nan 8.380 nan 0.000 0.429 98 F N 1.283 121.185 119.950 -0.081 0.000 2.234 98 F HA -0.005 4.521 4.527 -0.002 0.000 0.299 98 F C 1.996 177.752 175.800 -0.073 0.000 1.087 98 F CA 0.825 58.775 58.000 -0.084 0.000 1.340 98 F CB -0.104 38.841 39.000 -0.092 0.000 1.031 98 F HN -0.049 nan 8.300 nan 0.000 0.500 99 K N 0.395 120.844 120.400 0.083 0.000 2.057 99 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 99 K C 1.999 178.574 176.600 -0.042 0.000 1.050 99 K CA 1.259 57.556 56.287 0.017 0.000 0.935 99 K CB -0.467 32.021 32.500 -0.020 0.000 0.715 99 K HN 0.309 nan 8.250 nan 0.000 0.439 100 L N 0.617 121.743 121.223 -0.162 0.000 2.056 100 L HA -0.163 4.176 4.340 -0.001 0.000 0.207 100 L C 2.457 179.308 176.870 -0.032 0.000 1.078 100 L CA 0.541 55.207 54.840 -0.290 0.000 0.749 100 L CB -0.432 41.323 42.059 -0.507 0.000 0.901 100 L HN 0.139 nan 8.230 nan 0.000 0.433 101 L N -0.691 120.500 121.223 -0.053 0.000 2.093 101 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 101 L C 2.542 179.435 176.870 0.039 0.000 1.085 101 L CA 1.608 56.434 54.840 -0.022 0.000 0.755 101 L CB -0.412 41.597 42.059 -0.084 0.000 0.904 101 L HN 0.061 nan 8.230 nan 0.000 0.435 102 S N -1.366 114.373 115.700 0.064 0.000 2.368 102 S HA -0.248 4.221 4.470 -0.001 0.000 0.224 102 S C 1.946 176.625 174.600 0.131 0.000 1.029 102 S CA 1.388 59.643 58.200 0.092 0.000 0.988 102 S CB -0.546 62.707 63.200 0.088 0.000 0.838 102 S HN 0.770 nan 8.310 nan 0.000 0.462 103 H N 1.470 120.577 119.070 0.062 0.000 2.387 103 H HA 0.055 4.611 4.556 0.000 0.000 0.299 103 H C 2.059 177.442 175.328 0.093 0.000 1.090 103 H CA 1.862 57.964 56.048 0.089 0.000 1.332 103 H CB -0.366 29.449 29.762 0.088 0.000 1.386 103 H HN 0.211 nan 8.280 nan 0.000 0.516 104 S N -0.128 115.571 115.700 -0.002 0.000 2.383 104 S HA -0.079 4.391 4.470 -0.001 0.000 0.227 104 S C 2.204 176.753 174.600 -0.084 0.000 1.026 104 S CA 1.157 59.320 58.200 -0.061 0.000 0.981 104 S CB -0.202 63.026 63.200 0.048 0.000 0.818 104 S HN 0.353 nan 8.310 nan 0.000 0.472 105 L N 1.055 122.273 121.223 -0.009 0.000 2.056 105 L HA -0.049 4.290 4.340 -0.001 0.000 0.207 105 L C 2.190 179.061 176.870 0.000 0.000 1.078 105 L CA 0.932 55.797 54.840 0.042 0.000 0.749 105 L CB -0.538 41.600 42.059 0.132 0.000 0.901 105 L HN 0.278 nan 8.230 nan 0.000 0.433 106 L N -1.109 120.106 121.223 -0.014 0.000 2.042 106 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 106 L C 2.556 179.219 176.870 -0.345 0.000 1.076 106 L CA 0.915 55.716 54.840 -0.065 0.000 0.749 106 L CB -0.641 41.457 42.059 0.065 0.000 0.893 106 L HN 0.082 nan 8.230 nan 0.000 0.432 107 V N -0.361 119.341 119.914 -0.353 0.000 2.287 107 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 107 V C 2.570 178.465 176.094 -0.331 0.000 1.053 107 V CA 2.502 64.581 62.300 -0.368 0.000 1.027 107 V CB -0.807 30.808 31.823 -0.348 0.000 0.646 107 V HN 0.492 nan 8.190 nan 0.000 0.447 108 T N 0.260 114.671 114.554 -0.237 0.000 2.746 108 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 108 T C 1.869 176.405 174.700 -0.274 0.000 1.039 108 T CA 1.493 63.484 62.100 -0.181 0.000 1.142 108 T CB -0.270 68.550 68.868 -0.080 0.000 0.866 108 T HN 0.295 nan 8.240 nan 0.000 0.444 109 L N 0.657 121.706 121.223 -0.290 0.000 2.093 109 L HA -0.001 4.338 4.340 -0.001 0.000 0.208 109 L C 3.051 179.612 176.870 -0.515 0.000 1.085 109 L CA 1.010 55.668 54.840 -0.303 0.000 0.755 109 L CB -0.657 41.378 42.059 -0.040 0.000 0.904 109 L HN 0.235 nan 8.230 nan 0.000 0.435 110 A N -0.776 121.478 122.820 -0.944 0.000 1.902 110 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 110 A C 2.550 179.838 177.584 -0.492 0.000 1.181 110 A CA 2.023 53.429 52.037 -1.052 0.000 0.623 110 A CB -0.682 17.585 19.000 -1.220 0.000 0.818 110 A HN 0.353 nan 8.150 nan 0.000 0.443 111 S N -1.344 114.095 115.700 -0.436 0.000 2.370 111 S HA -0.202 4.268 4.470 -0.001 0.000 0.226 111 S C 1.900 176.241 174.600 -0.432 0.000 1.033 111 S CA 1.542 59.500 58.200 -0.404 0.000 1.011 111 S CB -0.497 62.436 63.200 -0.444 0.000 0.852 111 S HN 0.737 nan 8.310 nan 0.000 0.457 112 H N -0.903 117.940 119.070 -0.379 0.000 2.562 112 H HA 0.286 4.841 4.556 -0.001 0.000 0.267 112 H C -0.210 174.994 175.328 -0.206 0.000 0.959 112 H CA 0.400 56.234 56.048 -0.357 0.000 1.204 112 H CB 0.436 29.758 29.762 -0.734 0.000 1.430 112 H HN 0.258 nan 8.280 nan 0.000 0.545 113 L N 2.433 123.611 121.223 -0.075 0.000 2.913 113 L HA 0.204 4.543 4.340 -0.001 0.000 0.283 113 L C -1.759 175.133 176.870 0.038 0.000 1.336 113 L CA -1.221 53.629 54.840 0.015 0.000 0.815 113 L CB 1.025 43.130 42.059 0.076 0.000 1.188 113 L HN -0.012 nan 8.230 nan 0.000 0.551 114 P HA -0.065 nan 4.420 nan 0.000 0.220 114 P C 1.233 178.580 177.300 0.079 0.000 1.148 114 P CA 0.924 64.038 63.100 0.022 0.000 0.803 114 P CB 0.616 32.300 31.700 -0.026 0.000 0.782 115 S N -0.469 115.269 115.700 0.063 0.000 2.501 115 S HA 0.004 4.474 4.470 -0.001 0.000 0.220 115 S C 1.298 175.946 174.600 0.080 0.000 0.997 115 S CA 0.617 58.854 58.200 0.062 0.000 0.919 115 S CB -0.297 62.928 63.200 0.042 0.000 0.778 115 S HN 0.250 nan 8.310 nan 0.000 0.523 116 D N -0.063 120.403 120.400 0.110 0.000 2.388 116 D HA 0.105 4.744 4.640 -0.001 0.000 0.208 116 D C 0.063 176.457 176.300 0.156 0.000 1.035 116 D CA 0.148 54.217 54.000 0.115 0.000 0.875 116 D CB 0.053 40.922 40.800 0.115 0.000 0.984 116 D HN 0.322 nan 8.370 nan 0.000 0.508 117 F N 3.575 123.543 119.950 0.029 0.000 2.640 117 F HA 0.081 4.607 4.527 -0.001 0.000 0.354 117 F C 0.909 176.744 175.800 0.058 0.000 1.213 117 F CA -0.514 57.510 58.000 0.039 0.000 1.314 117 F CB -0.380 38.620 39.000 0.000 0.000 1.679 117 F HN -0.275 nan 8.300 nan 0.000 0.622 118 T N 0.879 115.421 114.554 -0.020 0.000 2.813 118 T HA 0.185 4.535 4.350 -0.001 0.000 0.297 118 T C -1.512 173.124 174.700 -0.107 0.000 1.036 118 T CA -1.417 60.668 62.100 -0.026 0.000 1.044 118 T CB 1.041 69.899 68.868 -0.018 0.000 0.993 118 T HN 0.129 nan 8.240 nan 0.000 0.535 119 P HA -0.111 nan 4.420 nan 0.000 0.215 119 P C 1.733 178.958 177.300 -0.126 0.000 1.157 119 P CA 1.788 64.849 63.100 -0.065 0.000 0.874 119 P CB -0.365 31.315 31.700 -0.033 0.000 0.790 120 A N -0.848 121.917 122.820 -0.092 0.000 1.902 120 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 120 A C 2.347 179.870 177.584 -0.102 0.000 1.181 120 A CA 1.940 53.927 52.037 -0.083 0.000 0.623 120 A CB -1.662 17.307 19.000 -0.051 0.000 0.818 120 A HN 0.050 nan 8.150 nan 0.000 0.443 121 V N -0.471 119.364 119.914 -0.132 0.000 2.379 121 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 121 V C 2.400 178.351 176.094 -0.238 0.000 1.044 121 V CA 2.106 64.319 62.300 -0.145 0.000 1.036 121 V CB -1.061 30.693 31.823 -0.114 0.000 0.664 121 V HN 0.860 nan 8.190 nan 0.000 0.453 122 H N 0.502 119.182 119.070 -0.649 0.000 2.319 122 H HA -0.223 4.332 4.556 -0.000 0.000 0.297 122 H C 2.241 177.438 175.328 -0.217 0.000 1.097 122 H CA 1.617 57.221 56.048 -0.740 0.000 1.285 122 H CB 0.106 29.338 29.762 -0.883 0.000 1.368 122 H HN 0.415 nan 8.280 nan 0.000 0.495 123 A N 0.191 122.916 122.820 -0.159 0.000 1.902 123 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 123 A C 2.608 180.186 177.584 -0.012 0.000 1.181 123 A CA 1.677 53.644 52.037 -0.116 0.000 0.623 123 A CB -0.655 18.266 19.000 -0.132 0.000 0.818 123 A HN 0.516 nan 8.150 nan 0.000 0.443 124 S N -0.002 115.693 115.700 -0.009 0.000 2.368 124 S HA -0.076 4.393 4.470 -0.001 0.000 0.224 124 S C 1.822 176.485 174.600 0.105 0.000 1.029 124 S CA 1.433 59.652 58.200 0.031 0.000 0.988 124 S CB -0.461 62.740 63.200 0.003 0.000 0.838 124 S HN 0.503 nan 8.310 nan 0.000 0.462 125 L N 1.269 122.567 121.223 0.125 0.000 2.046 125 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 125 L C 2.415 179.455 176.870 0.284 0.000 1.077 125 L CA 1.437 56.429 54.840 0.253 0.000 0.747 125 L CB -0.643 41.587 42.059 0.285 0.000 0.896 125 L HN 0.271 nan 8.230 nan 0.000 0.432 126 D N 0.382 120.922 120.400 0.233 0.000 2.106 126 D HA -0.228 4.411 4.640 -0.001 0.000 0.191 126 D C 2.148 178.527 176.300 0.131 0.000 0.997 126 D CA 1.606 55.724 54.000 0.197 0.000 0.834 126 D CB 0.122 41.023 40.800 0.167 0.000 0.956 126 D HN 0.112 nan 8.370 nan 0.000 0.448 127 K N -0.942 119.525 120.400 0.112 0.000 2.063 127 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 127 K C 2.112 178.776 176.600 0.106 0.000 1.048 127 K CA 1.144 57.482 56.287 0.084 0.000 0.928 127 K CB -0.418 32.122 32.500 0.066 0.000 0.713 127 K HN 0.216 nan 8.250 nan 0.000 0.442 128 F N 1.969 121.921 119.950 0.003 0.000 2.095 128 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 128 F C 1.702 177.487 175.800 -0.024 0.000 1.104 128 F CA 1.444 59.432 58.000 -0.020 0.000 1.232 128 F CB -0.381 38.606 39.000 -0.023 0.000 0.987 128 F HN -0.107 nan 8.300 nan 0.000 0.475 129 L N -0.005 121.098 121.223 -0.201 0.000 2.093 129 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 129 L C 2.814 179.562 176.870 -0.203 0.000 1.085 129 L CA 1.099 55.755 54.840 -0.306 0.000 0.755 129 L CB -1.234 40.799 42.059 -0.043 0.000 0.904 129 L HN 0.287 nan 8.230 nan 0.000 0.435 130 A N 0.216 122.981 122.820 -0.093 0.000 1.933 130 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 130 A C 2.027 179.537 177.584 -0.123 0.000 1.175 130 A CA 1.856 53.850 52.037 -0.072 0.000 0.628 130 A CB -0.483 18.504 19.000 -0.022 0.000 0.814 130 A HN 0.409 nan 8.150 nan 0.000 0.444 131 N N 0.084 118.701 118.700 -0.138 0.000 2.142 131 N HA -0.094 4.646 4.740 -0.001 0.000 0.186 131 N C 1.665 177.042 175.510 -0.222 0.000 1.023 131 N CA 1.450 54.414 53.050 -0.143 0.000 0.852 131 N CB -0.675 37.768 38.487 -0.074 0.000 0.998 131 N HN 0.214 nan 8.380 nan 0.000 0.424 132 V N 0.999 120.701 119.914 -0.355 0.000 2.282 132 V HA -0.248 3.872 4.120 -0.001 0.000 0.249 132 V C 2.192 178.083 176.094 -0.338 0.000 1.057 132 V CA 1.788 63.858 62.300 -0.382 0.000 1.032 132 V CB -0.766 30.725 31.823 -0.554 0.000 0.645 132 V HN 0.293 nan 8.190 nan 0.000 0.447 133 S N -0.445 115.070 115.700 -0.308 0.000 2.359 133 S HA -0.238 4.231 4.470 -0.001 0.000 0.224 133 S C 2.053 176.392 174.600 -0.436 0.000 1.035 133 S CA 2.015 59.979 58.200 -0.393 0.000 1.018 133 S CB -0.565 62.530 63.200 -0.175 0.000 0.876 133 S HN 0.702 nan 8.310 nan 0.000 0.448 134 T N 2.239 116.632 114.554 -0.269 0.000 2.665 134 T HA -0.098 4.251 4.350 -0.001 0.000 0.268 134 T C 1.939 176.491 174.700 -0.247 0.000 1.035 134 T CA 1.433 63.404 62.100 -0.215 0.000 1.151 134 T CB -0.524 68.264 68.868 -0.135 0.000 0.862 134 T HN 0.197 nan 8.240 nan 0.000 0.438 135 V N 1.485 121.251 119.914 -0.247 0.000 2.295 135 V HA -0.099 4.021 4.120 -0.001 0.000 0.246 135 V C 2.438 178.358 176.094 -0.290 0.000 1.049 135 V CA 1.478 63.645 62.300 -0.222 0.000 1.024 135 V CB -0.655 31.060 31.823 -0.181 0.000 0.648 135 V HN 0.462 nan 8.190 nan 0.000 0.447 136 L N 0.690 121.665 121.223 -0.413 0.000 2.362 136 L HA -0.085 4.255 4.340 -0.001 0.000 0.219 136 L C 2.056 178.567 176.870 -0.599 0.000 1.134 136 L CA 1.680 56.220 54.840 -0.500 0.000 0.807 136 L CB -0.765 40.881 42.059 -0.689 0.000 0.927 136 L HN 0.588 nan 8.230 nan 0.000 0.447 137 T N -5.554 108.636 114.554 -0.607 0.000 3.134 137 T HA 0.063 4.412 4.350 -0.001 0.000 0.260 137 T C 1.469 175.906 174.700 -0.438 0.000 1.027 137 T CA 0.326 62.075 62.100 -0.584 0.000 0.913 137 T CB 0.209 68.893 68.868 -0.306 0.000 1.046 137 T HN 0.265 nan 8.240 nan 0.000 0.553 138 S N 0.993 116.497 115.700 -0.326 0.000 2.558 138 S HA 0.207 4.676 4.470 -0.001 0.000 0.217 138 S C 1.165 175.665 174.600 -0.167 0.000 0.975 138 S CA -0.391 57.698 58.200 -0.186 0.000 0.912 138 S CB -0.310 62.804 63.200 -0.142 0.000 0.776 138 S HN 0.495 nan 8.310 nan 0.000 0.526 139 K N 0.278 120.530 120.400 -0.248 0.000 2.593 139 K HA 0.290 4.610 4.320 -0.001 0.000 0.208 139 K C -0.156 176.374 176.600 -0.115 0.000 1.051 139 K CA -0.301 55.895 56.287 -0.152 0.000 1.111 139 K CB 0.041 32.482 32.500 -0.099 0.000 0.849 139 K HN 0.264 nan 8.250 nan 0.000 0.479 140 Y N 1.332 121.641 120.300 0.016 0.000 2.224 140 Y HA -0.165 4.384 4.550 -0.001 0.000 0.289 140 Y C 0.818 176.717 175.900 -0.001 0.000 1.146 140 Y CA 0.559 58.685 58.100 0.043 0.000 1.182 140 Y CB -0.246 38.238 38.460 0.040 0.000 0.983 140 Y HN 0.050 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.574 120.500 0.124 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.125 56.100 0.042 0.000 0.921 141 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535