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 3pi9_1_C 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 0.000 176.093 176.094 -0.001 0.000 1.182 1 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 2 L N 4.963 126.191 121.223 0.009 0.000 2.397 2 L HA 0.484 -2.117 4.340 -11.569 0.000 0.271 2 L C 1.098 177.971 176.870 0.005 0.000 1.148 2 L CA 0.021 54.871 54.840 0.016 0.000 0.825 2 L CB 1.481 43.561 42.059 0.034 0.000 1.117 2 L HN 0.810 nan 8.230 nan 0.000 0.456 3 S N 1.319 117.020 115.700 0.002 0.000 2.580 3 S HA 0.096 -2.375 4.470 -11.569 0.000 0.266 3 S C 1.250 175.846 174.600 -0.006 0.000 1.354 3 S CA -0.044 58.153 58.200 -0.004 0.000 1.008 3 S CB 1.380 64.577 63.200 -0.006 0.000 0.898 3 S HN 0.769 nan 8.310 nan 0.000 0.555 4 A N 1.723 124.538 122.820 -0.008 0.000 1.917 4 A HA -0.106 -2.727 4.320 -11.569 0.000 0.219 4 A C 2.315 179.891 177.584 -0.014 0.000 1.182 4 A CA 2.045 54.075 52.037 -0.011 0.000 0.633 4 A CB -1.399 17.594 19.000 -0.010 0.000 0.819 4 A HN 0.956 nan 8.150 nan 0.000 0.448 5 A N -0.129 122.684 122.820 -0.012 0.000 1.883 5 A HA -0.222 -2.844 4.320 -11.569 0.000 0.217 5 A C 1.818 179.392 177.584 -0.017 0.000 1.186 5 A CA 1.921 53.950 52.037 -0.014 0.000 0.624 5 A CB -0.682 18.310 19.000 -0.013 0.000 0.822 5 A HN 0.499 nan 8.150 nan 0.000 0.444 6 D N -0.101 120.291 120.400 -0.012 0.000 2.123 6 D HA -0.157 -2.458 4.640 -11.569 0.000 0.196 6 D C 1.938 178.222 176.300 -0.028 0.000 0.992 6 D CA 1.691 55.684 54.000 -0.010 0.000 0.833 6 D CB -0.267 40.538 40.800 0.009 0.000 0.954 6 D HN 0.567 nan 8.370 nan 0.000 0.455 7 K N 0.352 120.735 120.400 -0.028 0.000 2.097 7 K HA -0.014 -2.636 4.320 -11.569 0.000 0.205 7 K C 2.233 178.798 176.600 -0.058 0.000 1.050 7 K CA 1.005 57.262 56.287 -0.051 0.000 0.938 7 K CB -0.315 32.166 32.500 -0.033 0.000 0.718 7 K HN 0.072 nan 8.250 nan 0.000 0.442 8 G N 2.182 110.960 108.800 -0.037 0.000 2.514 8 G HA2 -0.316 -3.297 3.960 -11.569 0.000 0.217 8 G HA3 -0.316 -3.297 3.960 -11.569 0.000 0.217 8 G C 1.336 176.217 174.900 -0.032 0.000 1.198 8 G CA 1.195 46.277 45.100 -0.030 0.000 0.780 8 G HN 0.203 nan 8.290 nan 0.000 0.565 9 N N 0.238 118.918 118.700 -0.034 0.000 2.223 9 N HA -0.079 -2.281 4.740 -11.569 0.000 0.185 9 N C 2.269 177.755 175.510 -0.040 0.000 1.016 9 N CA 0.985 54.016 53.050 -0.032 0.000 0.863 9 N CB -0.434 38.033 38.487 -0.033 0.000 0.983 9 N HN 0.225 nan 8.380 nan 0.000 0.429 10 V N 1.078 120.939 119.914 -0.087 0.000 2.358 10 V HA -0.173 -2.994 4.120 -11.569 0.000 0.246 10 V C 2.149 178.183 176.094 -0.100 0.000 1.047 10 V CA 1.431 63.626 62.300 -0.174 0.000 1.035 10 V CB -0.325 31.243 31.823 -0.424 0.000 0.658 10 V HN 0.259 nan 8.190 nan 0.000 0.452 11 K N 0.179 120.533 120.400 -0.076 0.000 2.026 11 K HA -0.104 -2.725 4.320 -11.569 0.000 0.208 11 K C 2.343 178.972 176.600 0.048 0.000 1.048 11 K CA 1.451 57.729 56.287 -0.015 0.000 0.929 11 K CB -0.477 32.007 32.500 -0.028 0.000 0.713 11 K HN 0.453 nan 8.250 nan 0.000 0.439 12 A N 1.498 124.333 122.820 0.024 0.000 1.865 12 A HA -0.218 -2.839 4.320 -11.569 0.000 0.217 12 A C 2.388 180.009 177.584 0.061 0.000 1.191 12 A CA 2.210 54.267 52.037 0.033 0.000 0.623 12 A CB -1.064 17.944 19.000 0.014 0.000 0.826 12 A HN 0.365 nan 8.150 nan 0.000 0.444 13 A N -2.074 120.792 122.820 0.076 0.000 1.917 13 A HA -0.227 -2.849 4.320 -11.569 0.000 0.219 13 A C 2.140 179.818 177.584 0.157 0.000 1.182 13 A CA 1.478 53.586 52.037 0.118 0.000 0.633 13 A CB -0.821 18.266 19.000 0.145 0.000 0.819 13 A HN 0.840 nan 8.150 nan 0.000 0.448 14 W N 0.272 121.558 121.300 -0.022 0.000 2.658 14 W HA -0.002 -2.302 4.660 -11.600 0.000 0.263 14 W C 2.098 178.625 176.519 0.013 0.000 1.274 14 W CA 0.796 58.139 57.345 -0.003 0.000 1.343 14 W CB -0.140 29.285 29.460 -0.058 0.000 1.106 14 W HN 0.440 nan 8.180 nan 0.000 0.615 15 G N 0.956 109.819 108.800 0.105 0.000 2.418 15 G HA2 -0.265 -3.247 3.960 -11.569 0.000 0.217 15 G HA3 -0.265 -3.246 3.960 -11.569 0.000 0.217 15 G C 1.625 176.514 174.900 -0.020 0.000 1.158 15 G CA 0.672 45.792 45.100 0.033 0.000 0.771 15 G HN 0.052 nan 8.290 nan 0.000 0.545 16 K N 0.293 120.687 120.400 -0.010 0.000 2.057 16 K HA 0.005 -2.616 4.320 -11.569 0.000 0.206 16 K C 2.626 179.212 176.600 -0.024 0.000 1.050 16 K CA 0.786 57.073 56.287 -0.000 0.000 0.935 16 K CB -0.670 31.847 32.500 0.028 0.000 0.715 16 K HN 0.275 nan 8.250 nan 0.000 0.439 17 V N 0.808 120.638 119.914 -0.139 0.000 2.343 17 V HA -0.209 -3.031 4.120 -11.569 0.000 0.247 17 V C 1.947 177.890 176.094 -0.252 0.000 1.051 17 V CA 1.761 63.923 62.300 -0.230 0.000 1.036 17 V CB -1.318 30.050 31.823 -0.757 0.000 0.654 17 V HN 0.603 nan 8.190 nan 0.000 0.451 18 G N 0.494 109.135 108.800 -0.266 0.000 2.690 18 G HA2 -0.379 -3.360 3.960 -11.569 0.000 0.334 18 G HA3 -0.379 -3.360 3.960 -11.569 0.000 0.334 18 G C 1.096 175.855 174.900 -0.235 0.000 1.250 18 G CA 0.699 45.694 45.100 -0.176 0.000 0.994 18 G HN 0.999 nan 8.290 nan 0.000 0.549 19 G N -1.023 107.615 108.800 -0.271 0.000 2.920 19 G HA2 0.269 -2.712 3.960 -11.569 0.000 0.208 19 G HA3 0.269 -2.712 3.960 -11.569 0.000 0.208 19 G C 1.008 175.565 174.900 -0.571 0.000 1.159 19 G CA 1.155 46.029 45.100 -0.377 0.000 0.784 19 G HN 0.810 nan 8.290 nan 0.000 0.535 20 H N 0.003 118.800 119.070 -0.455 0.000 2.529 20 H HA 0.332 -2.052 4.556 -11.567 0.000 0.277 20 H C 2.373 177.163 175.328 -0.896 0.000 1.004 20 H CA 0.304 55.921 56.048 -0.719 0.000 1.167 20 H CB 0.401 29.535 29.762 -1.047 0.000 1.445 20 H HN 0.355 nan 8.280 nan 0.000 0.554 21 A N 1.663 124.181 122.820 -0.503 0.000 1.892 21 A HA -0.191 -2.812 4.320 -11.569 0.000 0.218 21 A C 2.677 180.175 177.584 -0.142 0.000 1.188 21 A CA 1.777 53.618 52.037 -0.327 0.000 0.631 21 A CB -0.705 18.204 19.000 -0.151 0.000 0.822 21 A HN 0.436 nan 8.150 nan 0.000 0.447 22 A N -0.633 122.114 122.820 -0.122 0.000 1.908 22 A HA -0.224 -2.845 4.320 -11.569 0.000 0.218 22 A C 1.980 179.526 177.584 -0.063 0.000 1.181 22 A CA 1.842 53.845 52.037 -0.056 0.000 0.627 22 A CB -0.613 18.356 19.000 -0.053 0.000 0.818 22 A HN 0.654 nan 8.150 nan 0.000 0.445 23 E N -1.289 118.823 120.200 -0.148 0.000 2.058 23 E HA -0.213 -2.804 4.350 -11.569 0.000 0.194 23 E C 1.883 178.495 176.600 0.020 0.000 0.997 23 E CA 1.613 57.959 56.400 -0.090 0.000 0.801 23 E CB -0.283 29.328 29.700 -0.149 0.000 0.746 23 E HN 0.773 nan 8.360 nan 0.000 0.450 24 Y N -0.123 120.107 120.300 -0.116 0.000 2.293 24 Y HA -0.033 -2.414 4.550 -11.551 0.000 0.291 24 Y C 2.362 178.241 175.900 -0.035 0.000 1.137 24 Y CA 0.828 58.848 58.100 -0.133 0.000 1.202 24 Y CB -1.300 37.056 38.460 -0.174 0.000 0.990 24 Y HN 0.068 nan 8.280 nan 0.000 0.537 25 G N 0.116 108.995 108.800 0.132 0.000 2.480 25 G HA2 -0.249 -3.231 3.960 -11.569 0.000 0.216 25 G HA3 -0.249 -3.231 3.960 -11.569 0.000 0.216 25 G C 2.032 176.977 174.900 0.075 0.000 1.200 25 G CA 1.575 46.743 45.100 0.115 0.000 0.782 25 G HN 0.449 nan 8.290 nan 0.000 0.554 26 A N 0.657 123.515 122.820 0.064 0.000 1.917 26 A HA -0.158 -2.779 4.320 -11.569 0.000 0.219 26 A C 2.204 179.811 177.584 0.038 0.000 1.182 26 A CA 2.299 54.370 52.037 0.058 0.000 0.633 26 A CB -0.581 18.453 19.000 0.057 0.000 0.819 26 A HN 0.537 nan 8.150 nan 0.000 0.448 27 E N -0.455 119.776 120.200 0.052 0.000 2.106 27 E HA -0.063 -2.654 4.350 -11.569 0.000 0.192 27 E C 2.146 178.743 176.600 -0.003 0.000 0.984 27 E CA 0.921 57.344 56.400 0.039 0.000 0.806 27 E CB -0.255 29.491 29.700 0.078 0.000 0.750 27 E HN 0.551 nan 8.360 nan 0.000 0.458 28 A N 1.219 124.040 122.820 0.002 0.000 1.877 28 A HA -0.157 -2.778 4.320 -11.569 0.000 0.216 28 A C 2.198 179.710 177.584 -0.121 0.000 1.186 28 A CA 1.187 53.200 52.037 -0.040 0.000 0.620 28 A CB -0.745 18.254 19.000 -0.000 0.000 0.822 28 A HN 0.296 nan 8.150 nan 0.000 0.443 29 L N -0.881 120.252 121.223 -0.150 0.000 1.971 29 L HA -0.278 -2.879 4.340 -11.569 0.000 0.215 29 L C 2.674 179.313 176.870 -0.384 0.000 1.072 29 L CA 2.102 56.722 54.840 -0.367 0.000 0.758 29 L CB -0.812 41.096 42.059 -0.253 0.000 0.889 29 L HN 0.496 nan 8.230 nan 0.000 0.433 30 E N -0.047 120.072 120.200 -0.135 0.000 2.114 30 E HA -0.270 -2.862 4.350 -11.569 0.000 0.199 30 E C 2.362 178.899 176.600 -0.105 0.000 1.008 30 E CA 1.510 57.869 56.400 -0.068 0.000 0.810 30 E CB 0.016 29.692 29.700 -0.041 0.000 0.739 30 E HN 0.379 nan 8.360 nan 0.000 0.456 31 R N -0.247 120.194 120.500 -0.099 0.000 2.115 31 R HA -0.070 -2.671 4.340 -11.569 0.000 0.230 31 R C 2.404 178.684 176.300 -0.033 0.000 1.111 31 R CA 1.155 57.213 56.100 -0.070 0.000 0.976 31 R CB -0.216 30.050 30.300 -0.057 0.000 0.870 31 R HN 0.289 nan 8.270 nan 0.000 0.445 32 M N 0.082 119.631 119.600 -0.085 0.000 2.123 32 M HA -0.114 -2.575 4.480 -11.569 0.000 0.263 32 M C 1.277 177.603 176.300 0.044 0.000 1.069 32 M CA 1.740 57.051 55.300 0.017 0.000 1.133 32 M CB 0.030 32.489 32.600 -0.236 0.000 1.356 32 M HN -0.004 nan 8.290 nan 0.000 0.415 33 F N 0.605 120.575 119.950 0.034 0.000 2.171 33 F HA -0.157 -2.567 4.527 -11.562 0.000 0.300 33 F C 2.155 177.949 175.800 -0.009 0.000 1.090 33 F CA 1.087 59.094 58.000 0.012 0.000 1.293 33 F CB -1.114 37.847 39.000 -0.065 0.000 1.013 33 F HN 0.148 nan 8.300 nan 0.000 0.486 34 L N -1.029 120.248 121.223 0.091 0.000 2.005 34 L HA -0.209 -2.810 4.340 -11.569 0.000 0.207 34 L C 2.474 179.301 176.870 -0.071 0.000 1.072 34 L CA 1.485 56.328 54.840 0.004 0.000 0.744 34 L CB -0.576 41.443 42.059 -0.066 0.000 0.895 34 L HN 0.071 nan 8.230 nan 0.000 0.433 35 S N -0.900 114.681 115.700 -0.198 0.000 2.377 35 S HA -0.005 -2.477 4.470 -11.569 0.000 0.223 35 S C 0.326 174.444 174.600 -0.803 0.000 1.030 35 S CA 0.819 58.658 58.200 -0.603 0.000 0.970 35 S CB -0.024 62.631 63.200 -0.907 0.000 0.830 35 S HN 0.201 nan 8.310 nan 0.000 0.473 36 F N 0.862 120.850 119.950 0.063 0.000 2.453 36 F HA 0.410 -2.007 4.527 -11.574 0.000 0.358 36 F C -2.273 173.602 175.800 0.124 0.000 1.129 36 F CA -2.432 55.615 58.000 0.078 0.000 1.200 36 F CB 0.968 40.004 39.000 0.061 0.000 1.431 36 F HN -0.045 nan 8.300 nan 0.000 0.503 37 P HA -0.206 nan 4.420 nan 0.000 0.216 37 P C 1.871 179.302 177.300 0.217 0.000 1.150 37 P CA 2.057 65.271 63.100 0.191 0.000 0.843 37 P CB -0.073 31.695 31.700 0.113 0.000 0.787 38 T N -3.189 111.493 114.554 0.213 0.000 2.778 38 T HA -0.217 -2.808 4.350 -11.569 0.000 0.269 38 T C 1.732 176.605 174.700 0.289 0.000 1.050 38 T CA 2.125 64.346 62.100 0.201 0.000 1.137 38 T CB -2.038 66.937 68.868 0.179 0.000 0.860 38 T HN 0.258 nan 8.240 nan 0.000 0.468 39 T N -0.082 114.690 114.554 0.363 0.000 2.946 39 T HA -0.049 -2.640 4.350 -11.569 0.000 0.271 39 T C 1.786 176.881 174.700 0.658 0.000 1.104 39 T CA 1.152 63.539 62.100 0.478 0.000 1.114 39 T CB -0.514 68.557 68.868 0.339 0.000 0.867 39 T HN 0.466 nan 8.240 nan 0.000 0.513 40 K N 1.195 121.876 120.400 0.469 0.000 2.148 40 K HA -0.034 -2.655 4.320 -11.569 0.000 0.204 40 K C 2.598 179.313 176.600 0.192 0.000 1.050 40 K CA 1.495 57.928 56.287 0.244 0.000 0.942 40 K CB -0.434 32.089 32.500 0.038 0.000 0.724 40 K HN 0.662 nan 8.250 nan 0.000 0.446 41 T N -1.744 112.892 114.554 0.137 0.000 3.052 41 T HA -0.171 -2.763 4.350 -11.569 0.000 0.270 41 T C 1.247 175.821 174.700 -0.210 0.000 1.147 41 T CA 1.024 63.096 62.100 -0.046 0.000 1.089 41 T CB -0.312 68.482 68.868 -0.123 0.000 0.875 41 T HN 0.206 nan 8.240 nan 0.000 0.541 42 Y N -0.303 119.931 120.300 -0.110 0.000 2.462 42 Y HA 0.439 -1.950 4.550 -11.566 0.000 0.261 42 Y C 0.333 175.745 175.900 -0.813 0.000 1.146 42 Y CA -0.847 56.984 58.100 -0.449 0.000 1.283 42 Y CB 0.473 38.563 38.460 -0.617 0.000 1.090 42 Y HN 0.263 nan 8.280 nan 0.000 0.526 43 F N 0.247 120.183 119.950 -0.024 0.000 2.577 43 F HA 0.341 -2.073 4.527 -11.569 0.000 0.342 43 F C -1.919 173.893 175.800 0.021 0.000 1.479 43 F CA -2.071 55.803 58.000 -0.209 0.000 1.110 43 F CB 0.692 39.204 39.000 -0.813 0.000 1.306 43 F HN -0.124 nan 8.300 nan 0.000 0.554 44 P HA -0.172 nan 4.420 nan 0.000 0.223 44 P C 1.080 178.559 177.300 0.298 0.000 1.151 44 P CA 1.530 64.756 63.100 0.209 0.000 0.787 44 P CB -0.119 31.648 31.700 0.112 0.000 0.788 45 H N -2.843 116.350 119.070 0.206 0.000 2.533 45 H HA 0.237 -2.147 4.556 -11.568 0.000 0.271 45 H C 0.089 175.544 175.328 0.212 0.000 1.000 45 H CA -0.951 55.207 56.048 0.183 0.000 1.149 45 H CB -1.186 28.661 29.762 0.142 0.000 1.375 45 H HN 0.024 nan 8.280 nan 0.000 0.582 46 F N 1.939 121.819 119.950 -0.117 0.000 2.377 46 F HA 0.196 -2.218 4.527 -11.569 0.000 0.328 46 F C 0.607 176.351 175.800 -0.093 0.000 1.094 46 F CA -1.214 56.694 58.000 -0.153 0.000 1.093 46 F CB 1.118 39.995 39.000 -0.205 0.000 1.214 46 F HN -0.009 nan 8.300 nan 0.000 0.518 47 D N 3.024 123.425 120.400 0.002 0.000 2.344 47 D HA 0.122 -2.179 4.640 -11.569 0.000 0.253 47 D C 0.169 176.492 176.300 0.038 0.000 1.255 47 D CA 0.365 54.373 54.000 0.013 0.000 0.894 47 D CB 0.296 41.085 40.800 -0.017 0.000 1.067 47 D HN 0.486 nan 8.370 nan 0.000 0.492 48 L N 2.845 124.070 121.223 0.003 0.000 2.741 48 L HA 0.115 -2.486 4.340 -11.569 0.000 0.237 48 L C 0.939 177.821 176.870 0.020 0.000 1.178 48 L CA -0.359 54.441 54.840 -0.067 0.000 0.973 48 L CB -0.325 41.588 42.059 -0.242 0.000 1.255 48 L HN 0.343 nan 8.230 nan 0.000 0.498 49 S N -1.799 113.940 115.700 0.065 0.000 2.579 49 S HA 0.105 -2.366 4.470 -11.569 0.000 0.275 49 S C 0.084 174.798 174.600 0.191 0.000 1.345 49 S CA -0.439 57.843 58.200 0.136 0.000 1.031 49 S CB 0.422 63.672 63.200 0.083 0.000 0.892 49 S HN 0.222 nan 8.310 nan 0.000 0.529 50 H N 1.040 120.126 119.070 0.027 0.000 3.004 50 H HA 0.413 -1.971 4.556 -11.567 0.000 0.316 50 H C 1.625 176.972 175.328 0.031 0.000 1.014 50 H CA 1.509 57.578 56.048 0.035 0.000 1.454 50 H CB 0.095 29.875 29.762 0.029 0.000 1.472 50 H HN 1.131 nan 8.280 nan 0.000 0.571 51 G N 2.371 111.259 108.800 0.147 0.000 2.176 51 G HA2 -0.341 -3.322 3.960 -11.569 0.000 0.253 51 G HA3 -0.341 -3.322 3.960 -11.569 0.000 0.253 51 G C 0.613 175.554 174.900 0.068 0.000 0.979 51 G CA 0.250 45.405 45.100 0.092 0.000 0.641 51 G HN 0.857 nan 8.290 nan 0.000 0.530 52 S N 0.383 116.125 115.700 0.070 0.000 2.593 52 S HA 0.411 -2.060 4.470 -11.569 0.000 0.300 52 S C 1.867 176.492 174.600 0.041 0.000 1.267 52 S CA 0.799 59.028 58.200 0.048 0.000 1.065 52 S CB 0.902 64.131 63.200 0.049 0.000 0.807 52 S HN 1.766 nan 8.310 nan 0.000 0.499 53 A N 4.265 127.097 122.820 0.019 0.000 2.066 53 A HA -0.038 -2.659 4.320 -11.569 0.000 0.218 53 A C 2.174 179.763 177.584 0.009 0.000 1.157 53 A CA 1.257 53.302 52.037 0.014 0.000 0.670 53 A CB -0.540 18.460 19.000 0.000 0.000 0.804 53 A HN 0.954 nan 8.150 nan 0.000 0.453 54 Q N -0.409 119.379 119.800 -0.020 0.000 2.046 54 Q HA -0.103 -2.704 4.340 -11.569 0.000 0.200 54 Q C 2.035 178.072 176.000 0.061 0.000 0.975 54 Q CA 1.666 57.419 55.803 -0.083 0.000 0.836 54 Q CB -0.140 28.451 28.738 -0.246 0.000 0.896 54 Q HN 0.446 nan 8.270 nan 0.000 0.428 55 V N 1.071 121.074 119.914 0.148 0.000 2.392 55 V HA -0.267 -3.088 4.120 -11.569 0.000 0.249 55 V C 2.099 178.303 176.094 0.183 0.000 1.059 55 V CA 1.739 64.180 62.300 0.235 0.000 1.051 55 V CB -0.352 31.582 31.823 0.186 0.000 0.658 55 V HN 0.211 nan 8.190 nan 0.000 0.455 56 K N 0.832 121.300 120.400 0.113 0.000 2.026 56 K HA -0.057 -2.678 4.320 -11.569 0.000 0.208 56 K C 2.147 178.798 176.600 0.086 0.000 1.048 56 K CA 1.504 57.840 56.287 0.082 0.000 0.929 56 K CB -1.237 31.294 32.500 0.051 0.000 0.713 56 K HN 0.470 nan 8.250 nan 0.000 0.439 57 G N -1.032 107.819 108.800 0.086 0.000 2.422 57 G HA2 -0.276 -3.257 3.960 -11.569 0.000 0.218 57 G HA3 -0.276 -3.257 3.960 -11.569 0.000 0.218 57 G C 1.487 176.459 174.900 0.120 0.000 1.140 57 G CA 1.013 46.158 45.100 0.076 0.000 0.775 57 G HN 0.405 nan 8.290 nan 0.000 0.545 58 H N 0.428 119.568 119.070 0.118 0.000 2.363 58 H HA 0.063 -2.322 4.556 -11.569 0.000 0.301 58 H C 2.730 178.137 175.328 0.131 0.000 1.074 58 H CA 1.642 57.798 56.048 0.181 0.000 1.354 58 H CB -0.350 29.618 29.762 0.342 0.000 1.397 58 H HN 0.225 nan 8.280 nan 0.000 0.516 59 G N -0.030 108.863 108.800 0.155 0.000 2.475 59 G HA2 -0.312 -3.293 3.960 -11.569 0.000 0.220 59 G HA3 -0.312 -3.293 3.960 -11.569 0.000 0.220 59 G C 1.864 176.785 174.900 0.036 0.000 1.125 59 G CA 0.864 46.012 45.100 0.080 0.000 0.755 59 G HN 0.578 nan 8.290 nan 0.000 0.565 60 A N 0.640 123.475 122.820 0.024 0.000 1.902 60 A HA -0.005 -2.626 4.320 -11.569 0.000 0.217 60 A C 2.315 179.898 177.584 -0.002 0.000 1.181 60 A CA 1.996 54.041 52.037 0.013 0.000 0.623 60 A CB -0.324 18.682 19.000 0.010 0.000 0.818 60 A HN 0.392 nan 8.150 nan 0.000 0.443 61 K N -0.580 119.781 120.400 -0.064 0.000 2.062 61 K HA -0.024 -2.646 4.320 -11.569 0.000 0.205 61 K C 1.887 178.441 176.600 -0.075 0.000 1.051 61 K CA 1.288 57.514 56.287 -0.102 0.000 0.941 61 K CB -0.294 32.069 32.500 -0.229 0.000 0.719 61 K HN 0.288 nan 8.250 nan 0.000 0.440 62 V N 1.373 121.223 119.914 -0.108 0.000 2.295 62 V HA -0.264 -3.085 4.120 -11.569 0.000 0.246 62 V C 2.318 178.464 176.094 0.086 0.000 1.049 62 V CA 2.128 64.429 62.300 0.002 0.000 1.024 62 V CB -0.694 31.148 31.823 0.032 0.000 0.648 62 V HN 0.364 nan 8.190 nan 0.000 0.447 63 A N -0.056 122.840 122.820 0.127 0.000 1.930 63 A HA -0.058 -2.679 4.320 -11.569 0.000 0.217 63 A C 2.402 180.126 177.584 0.232 0.000 1.175 63 A CA 1.884 54.072 52.037 0.253 0.000 0.627 63 A CB -0.720 18.424 19.000 0.240 0.000 0.815 63 A HN 0.572 nan 8.150 nan 0.000 0.443 64 A N -0.227 122.673 122.820 0.134 0.000 1.972 64 A HA 0.183 -2.438 4.320 -11.569 0.000 0.219 64 A C 2.416 180.060 177.584 0.100 0.000 1.169 64 A CA 1.929 54.034 52.037 0.113 0.000 0.635 64 A CB -0.771 18.269 19.000 0.067 0.000 0.810 64 A HN 0.964 nan 8.150 nan 0.000 0.446 65 A N -0.333 122.535 122.820 0.080 0.000 1.897 65 A HA 0.089 -2.532 4.320 -11.569 0.000 0.215 65 A C 2.126 179.736 177.584 0.042 0.000 1.181 65 A CA 1.237 53.311 52.037 0.061 0.000 0.620 65 A CB -0.503 18.533 19.000 0.059 0.000 0.821 65 A HN 0.444 nan 8.150 nan 0.000 0.443 66 L N -0.847 120.397 121.223 0.035 0.000 2.046 66 L HA -0.150 -2.751 4.340 -11.569 0.000 0.208 66 L C 2.909 179.685 176.870 -0.158 0.000 1.077 66 L CA 1.807 56.612 54.840 -0.059 0.000 0.747 66 L CB -0.736 41.255 42.059 -0.114 0.000 0.896 66 L HN 0.512 nan 8.230 nan 0.000 0.432 67 T N -0.530 113.999 114.554 -0.042 0.000 2.833 67 T HA -0.266 -2.857 4.350 -11.569 0.000 0.269 67 T C 1.954 176.670 174.700 0.028 0.000 1.054 67 T CA 1.713 63.802 62.100 -0.017 0.000 1.135 67 T CB -0.046 69.002 68.868 0.300 0.000 0.869 67 T HN 0.228 nan 8.240 nan 0.000 0.466 68 K N 0.099 120.552 120.400 0.087 0.000 2.026 68 K HA -0.013 -2.635 4.320 -11.569 0.000 0.208 68 K C 2.492 179.231 176.600 0.233 0.000 1.048 68 K CA 1.282 57.671 56.287 0.170 0.000 0.929 68 K CB -0.537 32.032 32.500 0.116 0.000 0.713 68 K HN 0.397 nan 8.250 nan 0.000 0.439 69 A N 0.608 123.503 122.820 0.125 0.000 1.902 69 A HA -0.119 -2.740 4.320 -11.569 0.000 0.217 69 A C 2.235 179.918 177.584 0.165 0.000 1.181 69 A CA 1.695 53.829 52.037 0.162 0.000 0.623 69 A CB -0.717 18.358 19.000 0.125 0.000 0.818 69 A HN 0.177 nan 8.150 nan 0.000 0.443 70 V N 0.299 120.210 119.914 -0.005 0.000 2.282 70 V HA -0.319 -3.140 4.120 -11.569 0.000 0.249 70 V C 2.329 178.357 176.094 -0.111 0.000 1.057 70 V CA 2.459 64.637 62.300 -0.202 0.000 1.032 70 V CB -0.947 30.620 31.823 -0.427 0.000 0.645 70 V HN 0.680 nan 8.190 nan 0.000 0.447 71 E N -0.925 119.221 120.200 -0.090 0.000 2.268 71 E HA -0.134 -2.725 4.350 -11.569 0.000 0.195 71 E C 0.803 177.159 176.600 -0.406 0.000 0.995 71 E CA 0.902 57.162 56.400 -0.234 0.000 0.836 71 E CB -0.050 29.473 29.700 -0.295 0.000 0.763 71 E HN 0.794 nan 8.360 nan 0.000 0.491 72 H N -0.550 118.524 119.070 0.006 0.000 2.528 72 H HA 0.220 -2.166 4.556 -11.569 0.000 0.256 72 H C 0.831 176.172 175.328 0.021 0.000 1.204 72 H CA -0.182 55.874 56.048 0.014 0.000 0.955 72 H CB 0.109 29.881 29.762 0.018 0.000 1.817 72 H HN -0.010 nan 8.280 nan 0.000 0.579 73 L N -0.073 121.196 121.223 0.076 0.000 2.349 73 L HA -0.152 -2.753 4.340 -11.569 0.000 0.220 73 L C 1.136 178.037 176.870 0.053 0.000 1.130 73 L CA 1.206 56.092 54.840 0.076 0.000 0.791 73 L CB 0.094 42.171 42.059 0.031 0.000 0.918 73 L HN 0.491 nan 8.230 nan 0.000 0.444 74 D N -1.022 119.405 120.400 0.044 0.000 2.354 74 D HA -0.033 -2.334 4.640 -11.569 0.000 0.209 74 D C 0.189 176.506 176.300 0.030 0.000 1.015 74 D CA 0.659 54.676 54.000 0.028 0.000 0.867 74 D CB 0.495 41.304 40.800 0.016 0.000 0.933 74 D HN 0.166 nan 8.370 nan 0.000 0.520 75 D N 0.308 120.742 120.400 0.057 0.000 2.846 75 D HA 0.140 -2.161 4.640 -11.569 0.000 0.279 75 D C 1.190 177.514 176.300 0.040 0.000 1.222 75 D CA -0.181 53.842 54.000 0.039 0.000 0.769 75 D CB 0.078 40.908 40.800 0.050 0.000 1.299 75 D HN -0.094 nan 8.370 nan 0.000 0.537 76 L N 0.930 122.164 121.223 0.017 0.000 2.056 76 L HA 0.032 -2.569 4.340 -11.569 0.000 0.207 76 L C -0.609 176.261 176.870 0.000 0.000 1.078 76 L CA 1.018 55.865 54.840 0.011 0.000 0.749 76 L CB -1.105 40.944 42.059 -0.017 0.000 0.901 76 L HN 0.245 nan 8.230 nan 0.000 0.433 77 P HA -0.209 nan 4.420 nan 0.000 0.217 77 P C 1.546 178.939 177.300 0.155 0.000 1.162 77 P CA 2.088 65.173 63.100 -0.024 0.000 0.901 77 P CB -0.276 31.244 31.700 -0.300 0.000 0.793 78 G N -0.458 108.383 108.800 0.068 0.000 2.422 78 G HA2 -0.203 -3.184 3.960 -11.569 0.000 0.218 78 G HA3 -0.203 -3.184 3.960 -11.569 0.000 0.218 78 G C 1.661 176.559 174.900 -0.003 0.000 1.146 78 G CA 0.972 46.103 45.100 0.052 0.000 0.769 78 G HN 0.383 nan 8.290 nan 0.000 0.547 79 A N 0.087 122.881 122.820 -0.044 0.000 1.968 79 A HA 0.309 -2.312 4.320 -11.569 0.000 0.217 79 A C 2.058 179.612 177.584 -0.050 0.000 1.169 79 A CA 0.733 52.687 52.037 -0.139 0.000 0.638 79 A CB -0.128 18.772 19.000 -0.167 0.000 0.812 79 A HN 0.336 nan 8.150 nan 0.000 0.446 80 L N -0.908 120.331 121.223 0.025 0.000 2.769 80 L HA 0.151 -2.450 4.340 -11.569 0.000 0.240 80 L C 1.999 178.925 176.870 0.092 0.000 1.163 80 L CA -0.076 54.798 54.840 0.057 0.000 0.962 80 L CB 0.131 42.219 42.059 0.048 0.000 1.258 80 L HN 0.237 nan 8.230 nan 0.000 0.513 81 S N 0.800 116.548 115.700 0.080 0.000 2.377 81 S HA -0.284 -2.756 4.470 -11.569 0.000 0.224 81 S C 1.863 176.447 174.600 -0.028 0.000 1.042 81 S CA 2.026 60.225 58.200 -0.002 0.000 1.086 81 S CB -0.044 63.145 63.200 -0.018 0.000 0.995 81 S HN 0.510 nan 8.310 nan 0.000 0.428 82 E N 0.134 120.335 120.200 0.002 0.000 2.187 82 E HA -0.171 -2.762 4.350 -11.569 0.000 0.199 82 E C 1.895 178.529 176.600 0.056 0.000 1.004 82 E CA 0.996 57.407 56.400 0.018 0.000 0.813 82 E CB -0.108 29.606 29.700 0.023 0.000 0.736 82 E HN 0.441 nan 8.360 nan 0.000 0.468 83 L N -0.102 121.177 121.223 0.093 0.000 2.270 83 L HA -0.063 -2.664 4.340 -11.569 0.000 0.210 83 L C 2.406 179.435 176.870 0.265 0.000 1.104 83 L CA 0.557 55.516 54.840 0.199 0.000 0.804 83 L CB -0.050 42.131 42.059 0.204 0.000 0.937 83 L HN 0.127 nan 8.230 nan 0.000 0.450 84 S N -0.571 115.210 115.700 0.134 0.000 2.355 84 S HA -0.211 -2.682 4.470 -11.569 0.000 0.222 84 S C 1.560 176.203 174.600 0.072 0.000 1.031 84 S CA 1.126 59.381 58.200 0.092 0.000 0.993 84 S CB -0.350 62.836 63.200 -0.024 0.000 0.859 84 S HN 0.385 nan 8.310 nan 0.000 0.453 85 D N 1.436 121.842 120.400 0.010 0.000 2.154 85 D HA -0.150 -2.452 4.640 -11.569 0.000 0.190 85 D C 1.891 178.248 176.300 0.094 0.000 1.003 85 D CA 1.169 55.195 54.000 0.043 0.000 0.849 85 D CB -0.379 40.425 40.800 0.008 0.000 0.942 85 D HN 0.276 nan 8.370 nan 0.000 0.446 86 L N 0.048 121.314 121.223 0.071 0.000 1.994 86 L HA -0.149 -2.750 4.340 -11.569 0.000 0.208 86 L C 2.214 179.083 176.870 -0.002 0.000 1.071 86 L CA 2.006 56.848 54.840 0.003 0.000 0.745 86 L CB -0.777 41.246 42.059 -0.060 0.000 0.892 86 L HN 0.099 nan 8.230 nan 0.000 0.431 87 H N -1.202 117.937 119.070 0.114 0.000 2.403 87 H HA 0.193 -2.191 4.556 -11.566 0.000 0.298 87 H C 1.987 177.399 175.328 0.140 0.000 1.059 87 H CA 1.245 57.392 56.048 0.165 0.000 1.363 87 H CB -0.044 29.904 29.762 0.310 0.000 1.410 87 H HN 0.497 nan 8.280 nan 0.000 0.528 88 A N -0.539 122.406 122.820 0.210 0.000 1.901 88 A HA -0.065 -2.686 4.320 -11.569 0.000 0.210 88 A C 1.998 179.665 177.584 0.138 0.000 1.208 88 A CA 0.946 53.072 52.037 0.149 0.000 0.644 88 A CB -0.377 18.688 19.000 0.109 0.000 0.863 88 A HN 0.501 nan 8.150 nan 0.000 0.454 89 H N -0.815 118.272 119.070 0.029 0.000 2.344 89 H HA 0.103 -2.283 4.556 -11.569 0.000 0.307 89 H C 1.960 177.295 175.328 0.012 0.000 1.057 89 H CA 1.173 57.227 56.048 0.008 0.000 1.373 89 H CB 0.110 29.862 29.762 -0.017 0.000 1.421 89 H HN 0.226 nan 8.280 nan 0.000 0.532 90 K N 0.669 120.957 120.400 -0.187 0.000 1.995 90 K HA -0.025 -2.646 4.320 -11.569 0.000 0.207 90 K C 2.419 178.942 176.600 -0.129 0.000 1.041 90 K CA 0.699 56.860 56.287 -0.210 0.000 0.942 90 K CB -0.108 32.340 32.500 -0.088 0.000 0.731 90 K HN 0.257 nan 8.250 nan 0.000 0.439 91 L N 0.565 121.759 121.223 -0.049 0.000 2.270 91 L HA 0.039 -2.562 4.340 -11.569 0.000 0.210 91 L C 0.215 177.128 176.870 0.072 0.000 1.104 91 L CA 0.295 55.135 54.840 -0.000 0.000 0.804 91 L CB -0.159 41.893 42.059 -0.011 0.000 0.937 91 L HN 0.236 nan 8.230 nan 0.000 0.450 92 R N -0.297 120.249 120.500 0.078 0.000 3.205 92 R HA -0.130 -2.732 4.340 -11.569 0.000 0.249 92 R C -0.573 175.855 176.300 0.214 0.000 0.937 92 R CA -0.177 55.992 56.100 0.113 0.000 0.641 92 R CB -2.600 27.731 30.300 0.051 0.000 1.114 92 R HN 0.069 nan 8.270 nan 0.000 0.451 93 V N 1.637 121.701 119.914 0.250 0.000 2.479 93 V HA -0.010 -2.831 4.120 -11.569 0.000 0.281 93 V C 1.211 177.456 176.094 0.250 0.000 1.031 93 V CA -0.122 62.312 62.300 0.223 0.000 1.038 93 V CB 1.055 32.909 31.823 0.052 0.000 0.981 93 V HN 0.246 nan 8.190 nan 0.000 0.478 94 D N 7.326 127.876 120.400 0.251 0.000 2.531 94 D HA 0.005 -2.297 4.640 -11.569 0.000 0.239 94 D C -1.428 174.991 176.300 0.198 0.000 1.144 94 D CA -1.174 52.943 54.000 0.195 0.000 0.869 94 D CB 1.776 42.693 40.800 0.194 0.000 1.160 94 D HN 0.256 nan 8.370 nan 0.000 0.484 95 P HA -0.187 nan 4.420 nan 0.000 0.216 95 P C 1.572 178.972 177.300 0.166 0.000 1.150 95 P CA 1.228 64.430 63.100 0.169 0.000 0.843 95 P CB 0.024 31.753 31.700 0.048 0.000 0.787 96 V N -2.002 117.967 119.914 0.092 0.000 2.568 96 V HA -0.301 -3.123 4.120 -11.569 0.000 0.253 96 V C 1.633 177.727 176.094 0.001 0.000 1.072 96 V CA 2.269 64.591 62.300 0.038 0.000 1.084 96 V CB -1.932 29.903 31.823 0.020 0.000 0.676 96 V HN 0.061 nan 8.190 nan 0.000 0.469 97 N N -0.001 118.699 118.700 -0.001 0.000 2.309 97 N HA 0.004 -2.197 4.740 -11.569 0.000 0.182 97 N C 1.466 176.841 175.510 -0.224 0.000 1.018 97 N CA 1.605 54.564 53.050 -0.152 0.000 0.876 97 N CB -0.346 37.968 38.487 -0.288 0.000 0.972 97 N HN 0.575 nan 8.380 nan 0.000 0.434 98 F N 1.100 120.971 119.950 -0.132 0.000 2.325 98 F HA 0.022 -2.395 4.527 -11.573 0.000 0.299 98 F C 2.039 177.769 175.800 -0.116 0.000 1.090 98 F CA 0.809 58.732 58.000 -0.128 0.000 1.392 98 F CB 0.062 38.987 39.000 -0.124 0.000 1.053 98 F HN -0.103 nan 8.300 nan 0.000 0.521 99 K N 0.238 120.665 120.400 0.045 0.000 2.097 99 K HA -0.096 -2.718 4.320 -11.569 0.000 0.205 99 K C 1.889 178.429 176.600 -0.100 0.000 1.050 99 K CA 1.122 57.396 56.287 -0.022 0.000 0.938 99 K CB -0.234 32.238 32.500 -0.047 0.000 0.718 99 K HN 0.264 nan 8.250 nan 0.000 0.442 100 L N 0.155 121.240 121.223 -0.229 0.000 2.131 100 L HA -0.100 -2.701 4.340 -11.569 0.000 0.206 100 L C 2.225 178.960 176.870 -0.225 0.000 1.087 100 L CA 0.335 54.912 54.840 -0.438 0.000 0.767 100 L CB -0.352 41.309 42.059 -0.665 0.000 0.917 100 L HN 0.139 nan 8.230 nan 0.000 0.441 101 L N -0.487 120.632 121.223 -0.173 0.000 2.072 101 L HA -0.075 -2.676 4.340 -11.569 0.000 0.205 101 L C 2.594 179.442 176.870 -0.036 0.000 1.079 101 L CA 1.600 56.364 54.840 -0.126 0.000 0.752 101 L CB -0.483 41.465 42.059 -0.185 0.000 0.906 101 L HN 0.057 nan 8.230 nan 0.000 0.436 102 S N -0.983 114.719 115.700 0.003 0.000 2.365 102 S HA -0.312 -2.783 4.470 -11.569 0.000 0.225 102 S C 1.966 176.631 174.600 0.108 0.000 1.039 102 S CA 1.640 59.879 58.200 0.064 0.000 1.033 102 S CB -0.729 62.514 63.200 0.072 0.000 0.887 102 S HN 0.750 nan 8.310 nan 0.000 0.447 103 H N 1.764 120.843 119.070 0.015 0.000 2.319 103 H HA -0.015 -2.401 4.556 -11.569 0.000 0.299 103 H C 2.140 177.503 175.328 0.059 0.000 1.092 103 H CA 1.996 58.073 56.048 0.049 0.000 1.302 103 H CB -0.660 29.112 29.762 0.018 0.000 1.373 103 H HN 0.241 nan 8.280 nan 0.000 0.497 104 S N -0.151 115.469 115.700 -0.133 0.000 2.370 104 S HA -0.138 -2.609 4.470 -11.569 0.000 0.226 104 S C 2.297 176.822 174.600 -0.126 0.000 1.033 104 S CA 1.257 59.365 58.200 -0.153 0.000 1.011 104 S CB -0.441 62.736 63.200 -0.039 0.000 0.852 104 S HN 0.390 nan 8.310 nan 0.000 0.457 105 L N 0.857 122.057 121.223 -0.039 0.000 2.156 105 L HA 0.039 -2.562 4.340 -11.569 0.000 0.208 105 L C 2.030 178.904 176.870 0.007 0.000 1.095 105 L CA 0.932 55.792 54.840 0.034 0.000 0.770 105 L CB -0.152 41.981 42.059 0.123 0.000 0.914 105 L HN 0.300 nan 8.230 nan 0.000 0.439 106 L N -1.895 119.322 121.223 -0.011 0.000 2.109 106 L HA -0.156 -2.757 4.340 -11.569 0.000 0.207 106 L C 2.405 179.091 176.870 -0.308 0.000 1.086 106 L CA 0.577 55.407 54.840 -0.018 0.000 0.760 106 L CB -0.383 41.755 42.059 0.131 0.000 0.910 106 L HN 0.069 nan 8.230 nan 0.000 0.437 107 V N -0.202 119.526 119.914 -0.310 0.000 2.287 107 V HA -0.313 -3.134 4.120 -11.569 0.000 0.248 107 V C 2.582 178.474 176.094 -0.336 0.000 1.053 107 V CA 2.464 64.554 62.300 -0.349 0.000 1.027 107 V CB -0.822 30.795 31.823 -0.343 0.000 0.646 107 V HN 0.484 nan 8.190 nan 0.000 0.447 108 T N 0.653 115.065 114.554 -0.236 0.000 2.684 108 T HA -0.171 -2.762 4.350 -11.569 0.000 0.267 108 T C 1.867 176.403 174.700 -0.273 0.000 1.036 108 T CA 1.798 63.794 62.100 -0.173 0.000 1.148 108 T CB -0.355 68.464 68.868 -0.081 0.000 0.863 108 T HN 0.318 nan 8.240 nan 0.000 0.436 109 L N 0.817 121.851 121.223 -0.316 0.000 2.046 109 L HA -0.061 -2.662 4.340 -11.569 0.000 0.208 109 L C 3.140 179.661 176.870 -0.582 0.000 1.077 109 L CA 1.148 55.785 54.840 -0.338 0.000 0.747 109 L CB -0.878 41.180 42.059 -0.002 0.000 0.896 109 L HN 0.242 nan 8.230 nan 0.000 0.432 110 A N 0.665 122.816 122.820 -1.116 0.000 1.892 110 A HA -0.273 -2.894 4.320 -11.569 0.000 0.218 110 A C 2.533 179.774 177.584 -0.570 0.000 1.188 110 A CA 2.482 53.779 52.037 -1.233 0.000 0.631 110 A CB -0.795 17.509 19.000 -1.159 0.000 0.822 110 A HN 0.546 nan 8.150 nan 0.000 0.447 111 S N -1.780 113.613 115.700 -0.511 0.000 2.461 111 S HA -0.090 -2.561 4.470 -11.569 0.000 0.228 111 S C 1.635 175.876 174.600 -0.597 0.000 1.005 111 S CA 0.992 58.897 58.200 -0.492 0.000 0.942 111 S CB -0.589 62.312 63.200 -0.498 0.000 0.776 111 S HN 0.715 nan 8.310 nan 0.000 0.514 112 H N 0.537 119.371 119.070 -0.392 0.000 2.582 112 H HA 0.404 -1.989 4.556 -11.581 0.000 0.269 112 H C 0.252 175.436 175.328 -0.241 0.000 0.962 112 H CA 0.454 56.280 56.048 -0.370 0.000 1.230 112 H CB 0.429 29.758 29.762 -0.721 0.000 1.445 112 H HN 0.375 nan 8.280 nan 0.000 0.528 113 L N 2.526 123.676 121.223 -0.122 0.000 2.783 113 L HA 0.205 -2.396 4.340 -11.569 0.000 0.265 113 L C -1.775 175.107 176.870 0.021 0.000 1.398 113 L CA -1.222 53.607 54.840 -0.019 0.000 0.802 113 L CB 1.476 43.564 42.059 0.049 0.000 1.126 113 L HN -0.085 nan 8.230 nan 0.000 0.529 114 P HA -0.129 nan 4.420 nan 0.000 0.218 114 P C 1.357 178.694 177.300 0.060 0.000 1.148 114 P CA 1.226 64.329 63.100 0.004 0.000 0.822 114 P CB 0.502 32.178 31.700 -0.039 0.000 0.784 115 S N -0.108 115.618 115.700 0.043 0.000 2.377 115 S HA -0.069 -2.540 4.470 -11.569 0.000 0.223 115 S C 1.534 176.170 174.600 0.061 0.000 1.030 115 S CA 1.178 59.404 58.200 0.044 0.000 0.970 115 S CB -0.629 62.587 63.200 0.026 0.000 0.830 115 S HN 0.273 nan 8.310 nan 0.000 0.473 116 D N 0.056 120.502 120.400 0.078 0.000 2.333 116 D HA 0.049 -2.252 4.640 -11.569 0.000 0.208 116 D C 0.236 176.593 176.300 0.095 0.000 0.984 116 D CA 0.294 54.339 54.000 0.074 0.000 0.873 116 D CB -0.051 40.792 40.800 0.071 0.000 0.935 116 D HN 0.299 nan 8.370 nan 0.000 0.521 117 F N 3.264 123.208 119.950 -0.009 0.000 2.783 117 F HA 0.028 4.476 4.527 -0.132 0.000 0.338 117 F C 0.814 176.626 175.800 0.019 0.000 1.178 117 F CA -0.433 57.560 58.000 -0.012 0.000 1.343 117 F CB -0.618 38.346 39.000 -0.059 0.000 1.496 117 F HN -0.274 nan 8.300 nan 0.000 0.583 118 T N -0.146 114.366 114.554 -0.070 0.000 2.900 118 T HA 0.099 -2.492 4.350 -11.569 0.000 0.307 118 T C -1.446 173.195 174.700 -0.098 0.000 1.065 118 T CA -1.409 60.667 62.100 -0.041 0.000 1.105 118 T CB 0.999 69.850 68.868 -0.029 0.000 0.979 118 T HN 0.095 nan 8.240 nan 0.000 0.544 119 P HA -0.129 nan 4.420 nan 0.000 0.217 119 P C 1.498 178.770 177.300 -0.045 0.000 1.148 119 P CA 1.538 64.644 63.100 0.011 0.000 0.834 119 P CB -0.222 31.487 31.700 0.015 0.000 0.783 120 A N -1.149 121.637 122.820 -0.056 0.000 1.930 120 A HA -0.075 -2.696 4.320 -11.569 0.000 0.215 120 A C 2.301 179.842 177.584 -0.071 0.000 1.176 120 A CA 1.195 53.200 52.037 -0.053 0.000 0.632 120 A CB -1.393 17.584 19.000 -0.038 0.000 0.819 120 A HN 0.045 nan 8.150 nan 0.000 0.445 121 V N -0.634 119.208 119.914 -0.120 0.000 2.548 121 V HA -0.239 -3.060 4.120 -11.569 0.000 0.249 121 V C 2.328 178.293 176.094 -0.214 0.000 1.055 121 V CA 2.152 64.357 62.300 -0.159 0.000 1.065 121 V CB -0.856 30.853 31.823 -0.190 0.000 0.681 121 V HN 0.848 nan 8.190 nan 0.000 0.462 122 H N 0.093 118.882 119.070 -0.468 0.000 2.293 122 H HA -0.154 -2.438 4.556 -11.399 0.000 0.300 122 H C 2.284 177.519 175.328 -0.155 0.000 1.082 122 H CA 1.398 57.151 56.048 -0.491 0.000 1.308 122 H CB 0.070 29.588 29.762 -0.407 0.000 1.375 122 H HN 0.412 nan 8.280 nan 0.000 0.495 123 A N -0.004 122.812 122.820 -0.007 0.000 1.908 123 A HA -0.197 -2.818 4.320 -11.569 0.000 0.218 123 A C 2.545 180.146 177.584 0.029 0.000 1.181 123 A CA 2.029 54.047 52.037 -0.030 0.000 0.627 123 A CB -0.745 18.220 19.000 -0.058 0.000 0.818 123 A HN 0.487 nan 8.150 nan 0.000 0.445 124 S N -0.584 115.129 115.700 0.022 0.000 2.377 124 S HA 0.038 -2.433 4.470 -11.569 0.000 0.223 124 S C 1.818 176.479 174.600 0.102 0.000 1.030 124 S CA 1.039 59.262 58.200 0.038 0.000 0.970 124 S CB -0.371 62.829 63.200 -0.001 0.000 0.830 124 S HN 0.494 nan 8.310 nan 0.000 0.473 125 L N 1.277 122.567 121.223 0.113 0.000 2.083 125 L HA -0.188 -2.789 4.340 -11.569 0.000 0.209 125 L C 2.301 179.342 176.870 0.285 0.000 1.083 125 L CA 1.544 56.523 54.840 0.231 0.000 0.752 125 L CB -0.522 41.672 42.059 0.226 0.000 0.899 125 L HN 0.339 nan 8.230 nan 0.000 0.433 126 D N -0.022 120.515 120.400 0.228 0.000 2.097 126 D HA -0.223 -2.524 4.640 -11.569 0.000 0.195 126 D C 2.195 178.574 176.300 0.132 0.000 0.989 126 D CA 1.396 55.515 54.000 0.197 0.000 0.827 126 D CB 0.160 41.065 40.800 0.174 0.000 0.966 126 D HN 0.081 nan 8.370 nan 0.000 0.456 127 K N -0.841 119.628 120.400 0.115 0.000 2.063 127 K HA -0.153 -2.774 4.320 -11.569 0.000 0.208 127 K C 2.029 178.689 176.600 0.101 0.000 1.048 127 K CA 1.134 57.470 56.287 0.081 0.000 0.928 127 K CB -0.368 32.170 32.500 0.063 0.000 0.713 127 K HN 0.221 nan 8.250 nan 0.000 0.442 128 F N 1.851 121.800 119.950 -0.001 0.000 2.069 128 F HA -0.214 -2.636 4.527 -11.581 0.000 0.298 128 F C 1.684 177.469 175.800 -0.025 0.000 1.113 128 F CA 1.493 59.480 58.000 -0.022 0.000 1.214 128 F CB -0.385 38.599 39.000 -0.027 0.000 0.978 128 F HN -0.096 nan 8.300 nan 0.000 0.474 129 L N 0.040 121.145 121.223 -0.197 0.000 2.093 129 L HA -0.150 -2.751 4.340 -11.569 0.000 0.208 129 L C 2.795 179.558 176.870 -0.178 0.000 1.085 129 L CA 1.096 55.766 54.840 -0.283 0.000 0.755 129 L CB -1.246 40.791 42.059 -0.036 0.000 0.904 129 L HN 0.294 nan 8.230 nan 0.000 0.435 130 A N -0.074 122.696 122.820 -0.083 0.000 2.015 130 A HA -0.175 -2.796 4.320 -11.569 0.000 0.219 130 A C 2.053 179.561 177.584 -0.127 0.000 1.163 130 A CA 1.498 53.490 52.037 -0.076 0.000 0.646 130 A CB -0.424 18.557 19.000 -0.031 0.000 0.806 130 A HN 0.418 nan 8.150 nan 0.000 0.448 131 N N 0.110 118.724 118.700 -0.144 0.000 2.171 131 N HA -0.091 -2.292 4.740 -11.569 0.000 0.184 131 N C 1.776 177.158 175.510 -0.214 0.000 1.021 131 N CA 1.524 54.483 53.050 -0.152 0.000 0.854 131 N CB -0.379 38.052 38.487 -0.092 0.000 0.994 131 N HN 0.251 nan 8.380 nan 0.000 0.426 132 V N 1.142 120.864 119.914 -0.321 0.000 2.287 132 V HA -0.199 -3.020 4.120 -11.569 0.000 0.248 132 V C 2.295 178.219 176.094 -0.282 0.000 1.053 132 V CA 1.581 63.687 62.300 -0.323 0.000 1.027 132 V CB -0.694 30.847 31.823 -0.471 0.000 0.646 132 V HN 0.255 nan 8.190 nan 0.000 0.447 133 S N -0.276 115.256 115.700 -0.280 0.000 2.368 133 S HA -0.205 -2.676 4.470 -11.569 0.000 0.225 133 S C 2.093 176.387 174.600 -0.510 0.000 1.030 133 S CA 1.933 59.875 58.200 -0.430 0.000 0.999 133 S CB -0.484 62.579 63.200 -0.229 0.000 0.844 133 S HN 0.703 nan 8.310 nan 0.000 0.459 134 T N 2.166 116.540 114.554 -0.301 0.000 2.759 134 T HA -0.087 -2.679 4.350 -11.569 0.000 0.269 134 T C 1.906 176.484 174.700 -0.202 0.000 1.042 134 T CA 1.253 63.214 62.100 -0.231 0.000 1.140 134 T CB -0.482 68.290 68.868 -0.160 0.000 0.864 134 T HN 0.179 nan 8.240 nan 0.000 0.455 135 V N 1.695 121.495 119.914 -0.189 0.000 2.237 135 V HA -0.110 -2.931 4.120 -11.569 0.000 0.245 135 V C 2.414 178.493 176.094 -0.024 0.000 1.046 135 V CA 1.537 63.784 62.300 -0.088 0.000 1.007 135 V CB -0.670 31.105 31.823 -0.080 0.000 0.638 135 V HN 0.478 nan 8.190 nan 0.000 0.445 136 L N 0.700 121.811 121.223 -0.188 0.000 2.456 136 L HA -0.075 -2.676 4.340 -11.569 0.000 0.224 136 L C 2.063 178.825 176.870 -0.180 0.000 1.148 136 L CA 1.683 56.428 54.840 -0.159 0.000 0.825 136 L CB -0.917 40.981 42.059 -0.269 0.000 0.937 136 L HN 0.623 nan 8.230 nan 0.000 0.450 137 T N -6.168 108.219 114.554 -0.278 0.000 3.040 137 T HA 0.193 -2.398 4.350 -11.569 0.000 0.266 137 T C 0.628 175.290 174.700 -0.064 0.000 1.005 137 T CA -0.322 61.645 62.100 -0.222 0.000 0.906 137 T CB 0.365 68.997 68.868 -0.393 0.000 1.082 137 T HN 0.005 nan 8.240 nan 0.000 0.531 138 S N 1.638 117.343 115.700 0.009 0.000 2.565 138 S HA 0.476 -1.995 4.470 -11.569 0.000 0.290 138 S C -0.296 174.400 174.600 0.161 0.000 1.150 138 S CA -0.902 57.360 58.200 0.104 0.000 1.058 138 S CB 1.357 64.645 63.200 0.146 0.000 1.032 138 S HN 0.298 nan 8.310 nan 0.000 0.510 139 K N 2.594 123.062 120.400 0.113 0.000 2.290 139 K HA 0.191 -2.430 4.320 -11.569 0.000 0.250 139 K C -0.510 176.120 176.600 0.049 0.000 1.092 139 K CA -0.192 56.115 56.287 0.034 0.000 1.006 139 K CB 0.108 32.626 32.500 0.029 0.000 1.549 139 K HN 0.809 nan 8.250 nan 0.000 0.436 140 Y N -0.506 119.779 120.300 -0.026 0.000 2.445 140 Y HA 0.310 -2.082 4.550 -11.569 0.000 0.247 140 Y C 0.297 176.177 175.900 -0.034 0.000 1.129 140 Y CA -1.020 57.062 58.100 -0.030 0.000 1.251 140 Y CB 0.097 38.539 38.460 -0.030 0.000 1.176 140 Y HN 0.041 nan 8.280 nan 0.000 0.522 141 R N 0.000 120.290 120.500 -0.351 0.000 2.786 141 R HA 0.000 -2.601 4.340 -11.569 0.000 0.208 141 R CA 0.000 55.968 56.100 -0.220 0.000 0.921 141 R CB 0.000 30.140 30.300 -0.267 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535