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 2wmy_1_F DATA FIRST_RESID 5 DATA SEQUENCE MFDSILVICT GNICRSPIGE RLLRRLLPSK KINSAGVGAL VDHTADESAI DATA SEQUENCE RVAEKNGLCL KGHRGTKFTS ALARQYDLLL VMEYSHLEQI SRIAPEARGK DATA SEQUENCE TMLFGHWLDS KEIPDPYRMS DEAFDSVYQL LEQASKRWAE KLGE 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 175.971 176.300 -0.548 0.000 1.140 5 M CA 0.000 55.083 55.300 -0.362 0.000 0.988 5 M CB 0.000 32.333 32.600 -0.445 0.000 1.302 6 F N 1.585 121.552 119.950 0.028 0.000 2.291 6 F HA 0.389 4.916 4.527 0.000 0.000 0.368 6 F C 0.730 176.540 175.800 0.017 0.000 1.085 6 F CA -0.654 57.358 58.000 0.021 0.000 1.165 6 F CB 0.535 39.549 39.000 0.024 0.000 1.429 6 F HN 0.131 nan 8.300 nan 0.000 0.503 7 D N 0.317 120.783 120.400 0.110 0.000 2.449 7 D HA 0.106 4.746 4.640 -0.000 0.000 0.210 7 D C -0.134 176.208 176.300 0.070 0.000 1.094 7 D CA 0.562 54.602 54.000 0.066 0.000 0.846 7 D CB 0.715 41.521 40.800 0.011 0.000 1.003 7 D HN 0.235 nan 8.370 nan 0.000 0.504 8 S N -0.103 115.658 115.700 0.102 0.000 2.594 8 S HA 0.586 5.056 4.470 -0.000 0.000 0.296 8 S C -0.508 174.245 174.600 0.255 0.000 1.124 8 S CA -0.608 57.675 58.200 0.140 0.000 1.011 8 S CB 1.761 64.966 63.200 0.007 0.000 1.016 8 S HN 0.091 nan 8.310 nan 0.000 0.485 9 I N 3.063 123.804 120.570 0.285 0.000 2.466 9 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 9 I C -1.296 174.841 176.117 0.033 0.000 1.026 9 I CA -0.821 60.562 61.300 0.139 0.000 1.078 9 I CB 1.834 39.832 38.000 -0.003 0.000 1.249 9 I HN 0.358 nan 8.210 nan 0.000 0.429 10 L N 8.397 129.528 121.223 -0.155 0.000 2.294 10 L HA 0.523 4.863 4.340 -0.000 0.000 0.283 10 L C -0.671 176.084 176.870 -0.192 0.000 1.015 10 L CA -0.406 54.190 54.840 -0.407 0.000 0.831 10 L CB 1.389 43.079 42.059 -0.615 0.000 1.217 10 L HN 0.295 nan 8.230 nan 0.000 0.420 11 V N 6.784 126.615 119.914 -0.139 0.000 2.432 11 V HA 0.437 4.557 4.120 -0.000 0.000 0.275 11 V C 0.228 176.235 176.094 -0.146 0.000 1.043 11 V CA -0.248 62.000 62.300 -0.087 0.000 0.925 11 V CB 1.140 32.932 31.823 -0.051 0.000 0.985 11 V HN 0.591 nan 8.190 nan 0.000 0.466 12 I N 5.297 125.757 120.570 -0.182 0.000 2.466 12 I HA 0.574 4.744 4.170 -0.000 0.000 0.289 12 I C 0.330 176.242 176.117 -0.342 0.000 1.026 12 I CA -0.287 60.850 61.300 -0.270 0.000 1.078 12 I CB 1.647 39.417 38.000 -0.383 0.000 1.249 12 I HN 0.900 nan 8.210 nan 0.000 0.429 13 C N 1.879 120.971 119.300 -0.346 0.000 3.959 13 C HA 0.606 5.066 4.460 -0.000 0.000 0.311 13 C C 1.423 176.151 174.990 -0.436 0.000 3.901 13 C CA 0.030 58.835 59.018 -0.354 0.000 1.701 13 C CB 1.289 28.937 27.740 -0.153 0.000 4.451 13 C HN 0.734 nan 8.230 nan 0.000 0.532 14 T N 0.518 114.981 114.554 -0.153 0.000 3.031 14 T HA 0.234 4.584 4.350 -0.000 0.000 0.236 14 T C 1.824 176.461 174.700 -0.105 0.000 1.005 14 T CA 1.258 63.316 62.100 -0.069 0.000 1.230 14 T CB -1.010 67.904 68.868 0.077 0.000 0.913 14 T HN 0.956 nan 8.240 nan 0.000 0.419 15 G N 0.951 109.669 108.800 -0.137 0.000 2.511 15 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.217 15 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.217 15 G C 0.585 175.417 174.900 -0.114 0.000 1.133 15 G CA 0.475 45.468 45.100 -0.178 0.000 0.792 15 G HN 0.704 nan 8.290 nan 0.000 0.539 16 N N -0.385 118.262 118.700 -0.089 0.000 2.735 16 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 16 N C 0.972 176.530 175.510 0.080 0.000 1.083 16 N CA 0.821 53.867 53.050 -0.007 0.000 0.703 16 N CB -0.821 37.688 38.487 0.037 0.000 1.005 16 N HN 0.630 nan 8.380 nan 0.000 0.550 17 I N -5.709 114.840 120.570 -0.035 0.000 4.730 17 I HA 0.255 4.425 4.170 -0.000 0.000 0.332 17 I C 1.266 177.362 176.117 -0.036 0.000 1.299 17 I CA -0.464 60.831 61.300 -0.008 0.000 1.294 17 I CB 0.225 38.215 38.000 -0.016 0.000 1.317 17 I HN 0.097 nan 8.210 nan 0.000 0.457 18 C N 1.031 120.308 119.300 -0.039 0.000 3.030 18 C HA 0.322 4.782 4.460 -0.000 0.000 0.232 18 C C 2.659 177.641 174.990 -0.014 0.000 2.248 18 C CA 0.201 59.258 59.018 0.065 0.000 1.528 18 C CB -0.324 27.510 27.740 0.157 0.000 1.255 18 C HN 0.313 nan 8.230 nan 0.000 0.775 19 R N 2.314 122.771 120.500 -0.071 0.000 2.061 19 R HA -0.114 4.226 4.340 -0.000 0.000 0.230 19 R C 2.379 178.541 176.300 -0.231 0.000 1.140 19 R CA 2.072 58.086 56.100 -0.144 0.000 0.940 19 R CB -0.584 29.622 30.300 -0.158 0.000 0.839 19 R HN 0.697 nan 8.270 nan 0.000 0.429 20 S N 0.429 115.994 115.700 -0.225 0.000 2.402 20 S HA 0.012 4.482 4.470 -0.000 0.000 0.229 20 S C -1.093 173.382 174.600 -0.209 0.000 1.021 20 S CA 0.537 58.590 58.200 -0.245 0.000 0.974 20 S CB -0.899 62.188 63.200 -0.189 0.000 0.800 20 S HN 0.107 nan 8.310 nan 0.000 0.484 21 P HA 0.069 nan 4.420 nan 0.000 0.217 21 P C 1.458 178.656 177.300 -0.171 0.000 1.151 21 P CA 0.802 63.694 63.100 -0.346 0.000 0.828 21 P CB -0.133 31.130 31.700 -0.728 0.000 0.788 22 I N -0.548 119.943 120.570 -0.133 0.000 2.202 22 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 22 I C 2.545 178.615 176.117 -0.079 0.000 1.091 22 I CA 1.856 63.129 61.300 -0.046 0.000 1.368 22 I CB -1.258 36.755 38.000 0.023 0.000 1.058 22 I HN 0.002 nan 8.210 nan 0.000 0.410 23 G N 0.216 108.885 108.800 -0.217 0.000 2.418 23 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 23 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 23 G C 1.526 176.451 174.900 0.041 0.000 1.158 23 G CA 0.880 45.842 45.100 -0.230 0.000 0.771 23 G HN 0.488 nan 8.290 nan 0.000 0.545 24 E N 0.218 120.405 120.200 -0.022 0.000 2.058 24 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 24 E C 2.575 179.213 176.600 0.063 0.000 0.997 24 E CA 0.862 57.285 56.400 0.038 0.000 0.801 24 E CB -0.052 29.657 29.700 0.014 0.000 0.746 24 E HN 0.181 nan 8.360 nan 0.000 0.450 25 R N 0.226 120.754 120.500 0.046 0.000 2.115 25 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 25 R C 2.542 178.890 176.300 0.080 0.000 1.100 25 R CA 0.560 56.699 56.100 0.063 0.000 0.980 25 R CB -0.657 29.678 30.300 0.058 0.000 0.875 25 R HN 0.344 nan 8.270 nan 0.000 0.445 26 L N 0.378 121.654 121.223 0.089 0.000 2.027 26 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 26 L C 2.410 179.344 176.870 0.107 0.000 1.074 26 L CA 1.177 56.076 54.840 0.098 0.000 0.745 26 L CB -0.515 41.599 42.059 0.092 0.000 0.898 26 L HN 0.073 nan 8.230 nan 0.000 0.433 27 L N -0.829 120.473 121.223 0.131 0.000 2.141 27 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 27 L C 2.813 179.733 176.870 0.082 0.000 1.094 27 L CA 1.015 55.921 54.840 0.109 0.000 0.763 27 L CB -0.430 41.697 42.059 0.114 0.000 0.908 27 L HN 0.183 nan 8.230 nan 0.000 0.437 28 R N 0.271 120.820 120.500 0.081 0.000 2.096 28 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 28 R C 2.422 178.759 176.300 0.062 0.000 1.127 28 R CA 1.701 57.842 56.100 0.069 0.000 0.968 28 R CB -0.232 30.109 30.300 0.068 0.000 0.861 28 R HN 0.480 nan 8.270 nan 0.000 0.440 29 R N 0.196 120.734 120.500 0.064 0.000 2.161 29 R HA 0.000 4.340 4.340 -0.000 0.000 0.213 29 R C 1.917 178.249 176.300 0.052 0.000 1.055 29 R CA 0.835 56.969 56.100 0.056 0.000 0.996 29 R CB -0.346 29.989 30.300 0.059 0.000 0.901 29 R HN 0.166 nan 8.270 nan 0.000 0.456 30 L N 0.761 122.018 121.223 0.057 0.000 2.179 30 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 30 L C 0.918 177.816 176.870 0.048 0.000 1.096 30 L CA 0.869 55.740 54.840 0.051 0.000 0.779 30 L CB 0.134 42.227 42.059 0.057 0.000 0.922 30 L HN 0.134 nan 8.230 nan 0.000 0.443 31 L N -0.159 121.095 121.223 0.053 0.000 2.594 31 L HA 0.245 4.585 4.340 -0.000 0.000 0.245 31 L C -1.842 175.057 176.870 0.049 0.000 1.460 31 L CA -1.053 53.818 54.840 0.051 0.000 0.865 31 L CB 0.929 43.022 42.059 0.056 0.000 1.131 31 L HN -0.149 nan 8.230 nan 0.000 0.506 32 P HA -0.099 nan 4.420 nan 0.000 0.230 32 P C 1.336 178.658 177.300 0.038 0.000 1.158 32 P CA 0.792 63.916 63.100 0.041 0.000 0.769 32 P CB 0.262 31.983 31.700 0.035 0.000 0.807 33 S N -2.639 113.084 115.700 0.037 0.000 2.556 33 S HA 0.165 4.635 4.470 -0.000 0.000 0.216 33 S C 0.729 175.350 174.600 0.036 0.000 0.970 33 S CA -0.193 58.026 58.200 0.032 0.000 0.912 33 S CB -0.320 62.897 63.200 0.028 0.000 0.790 33 S HN 0.034 nan 8.310 nan 0.000 0.504 34 K N 1.415 121.842 120.400 0.046 0.000 2.118 34 K HA 0.363 4.683 4.320 -0.000 0.000 0.254 34 K C -0.592 176.046 176.600 0.062 0.000 0.961 34 K CA -0.704 55.615 56.287 0.053 0.000 0.876 34 K CB 1.196 33.736 32.500 0.066 0.000 1.077 34 K HN 0.028 nan 8.250 nan 0.000 0.440 35 K N 3.308 123.747 120.400 0.064 0.000 2.292 35 K HA 0.192 4.512 4.320 -0.000 0.000 0.290 35 K C -0.950 175.758 176.600 0.180 0.000 1.083 35 K CA -0.016 56.325 56.287 0.090 0.000 0.918 35 K CB 0.044 32.560 32.500 0.027 0.000 1.089 35 K HN 0.456 nan 8.250 nan 0.000 0.473 36 I N 4.433 125.101 120.570 0.163 0.000 2.418 36 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 36 I C -0.235 175.964 176.117 0.137 0.000 1.008 36 I CA -0.817 60.576 61.300 0.155 0.000 1.104 36 I CB 1.655 39.714 38.000 0.099 0.000 1.264 36 I HN 0.627 nan 8.210 nan 0.000 0.438 37 N N 3.044 121.794 118.700 0.083 0.000 3.157 37 N HA 0.616 5.356 4.740 -0.000 0.000 0.291 37 N C -1.259 174.201 175.510 -0.083 0.000 1.515 37 N CA -0.542 52.521 53.050 0.023 0.000 0.807 37 N CB 2.373 40.912 38.487 0.088 0.000 1.672 37 N HN 0.643 nan 8.380 nan 0.000 0.592 38 S N -1.116 114.555 115.700 -0.047 0.000 2.607 38 S HA 0.949 5.419 4.470 -0.000 0.000 0.273 38 S C -1.255 173.334 174.600 -0.018 0.000 1.148 38 S CA -0.682 57.492 58.200 -0.044 0.000 0.833 38 S CB 2.308 65.515 63.200 0.012 0.000 1.130 38 S HN 0.873 nan 8.310 nan 0.000 0.470 39 A N -0.092 122.713 122.820 -0.025 0.000 2.566 39 A HA 0.925 5.245 4.320 -0.000 0.000 0.290 39 A C -0.394 177.170 177.584 -0.034 0.000 1.071 39 A CA -0.429 51.614 52.037 0.010 0.000 0.658 39 A CB 0.744 19.791 19.000 0.077 0.000 1.285 39 A HN 1.930 nan 8.150 nan 0.000 0.427 40 G N -1.018 107.772 108.800 -0.016 0.000 2.571 40 G HA2 0.638 4.598 3.960 -0.000 0.000 0.304 40 G HA3 0.638 4.598 3.960 -0.000 0.000 0.304 40 G C 0.442 175.317 174.900 -0.042 0.000 1.314 40 G CA 0.162 45.210 45.100 -0.088 0.000 0.975 40 G HN 1.908 nan 8.290 nan 0.000 0.485 41 V N -0.302 119.536 119.914 -0.127 0.000 3.573 41 V HA 0.444 4.564 4.120 -0.000 0.000 0.270 41 V C 1.091 177.181 176.094 -0.006 0.000 1.221 41 V CA 1.011 63.287 62.300 -0.040 0.000 1.163 41 V CB 0.159 31.917 31.823 -0.107 0.000 0.847 41 V HN 0.955 nan 8.190 nan 0.000 0.468 42 G N 0.186 108.968 108.800 -0.030 0.000 4.904 42 G HA2 0.630 4.590 3.960 -0.000 0.000 0.265 42 G HA3 0.630 4.590 3.960 -0.000 0.000 0.265 42 G C 0.179 175.045 174.900 -0.056 0.000 1.227 42 G CA 0.265 45.351 45.100 -0.024 0.000 0.926 42 G HN 0.745 nan 8.290 nan 0.000 0.581 43 A N 0.530 123.318 122.820 -0.052 0.000 2.462 43 A HA 0.569 4.889 4.320 -0.000 0.000 0.243 43 A C 0.439 177.952 177.584 -0.119 0.000 1.076 43 A CA -0.049 51.944 52.037 -0.074 0.000 0.773 43 A CB 0.321 19.297 19.000 -0.041 0.000 1.010 43 A HN 0.503 nan 8.150 nan 0.000 0.493 44 L N 3.815 124.934 121.223 -0.172 0.000 2.358 44 L HA 0.164 4.504 4.340 -0.000 0.000 0.274 44 L C -0.406 176.319 176.870 -0.242 0.000 1.136 44 L CA -0.562 54.073 54.840 -0.341 0.000 0.970 44 L CB 0.122 41.883 42.059 -0.496 0.000 1.314 44 L HN 0.442 nan 8.230 nan 0.000 0.427 45 V N 3.431 123.259 119.914 -0.142 0.000 2.529 45 V HA -0.010 4.110 4.120 -0.000 0.000 0.292 45 V C 0.679 176.818 176.094 0.076 0.000 1.028 45 V CA 0.379 62.661 62.300 -0.030 0.000 1.074 45 V CB 0.600 32.410 31.823 -0.023 0.000 0.958 45 V HN 0.841 nan 8.190 nan 0.000 0.481 46 D N 0.684 121.120 120.400 0.060 0.000 2.911 46 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 46 D C 0.466 176.849 176.300 0.138 0.000 1.041 46 D CA 1.096 55.141 54.000 0.075 0.000 1.013 46 D CB -1.114 39.728 40.800 0.069 0.000 1.093 46 D HN 0.836 nan 8.370 nan 0.000 0.431 47 H N 0.835 119.892 119.070 -0.020 0.000 2.582 47 H HA 0.309 4.864 4.556 -0.000 0.000 0.345 47 H C 1.300 176.642 175.328 0.023 0.000 1.104 47 H CA 0.625 56.678 56.048 0.007 0.000 1.390 47 H CB 1.028 30.803 29.762 0.022 0.000 1.461 47 H HN 0.138 nan 8.280 nan 0.000 0.551 48 T N 0.082 114.704 114.554 0.113 0.000 2.748 48 T HA 0.320 4.670 4.350 -0.000 0.000 0.304 48 T C 0.714 175.541 174.700 0.213 0.000 1.041 48 T CA -0.780 61.400 62.100 0.132 0.000 1.033 48 T CB 0.729 69.638 68.868 0.069 0.000 0.995 48 T HN 0.663 nan 8.240 nan 0.000 0.536 49 A N 0.905 123.870 122.820 0.242 0.000 2.507 49 A HA 0.279 4.599 4.320 -0.000 0.000 0.235 49 A C 0.373 178.014 177.584 0.096 0.000 1.070 49 A CA -0.289 51.833 52.037 0.141 0.000 0.768 49 A CB -0.609 18.404 19.000 0.023 0.000 1.011 49 A HN 1.020 nan 8.150 nan 0.000 0.502 50 D N 0.294 120.750 120.400 0.092 0.000 2.443 50 D HA 0.097 4.737 4.640 -0.000 0.000 0.239 50 D C 1.128 177.442 176.300 0.024 0.000 1.136 50 D CA 0.466 54.533 54.000 0.111 0.000 0.879 50 D CB 0.521 41.446 40.800 0.208 0.000 1.195 50 D HN 0.606 nan 8.370 nan 0.000 0.443 51 E N 0.776 120.978 120.200 0.004 0.000 2.085 51 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 51 E C 1.822 178.322 176.600 -0.167 0.000 0.994 51 E CA 1.188 57.552 56.400 -0.059 0.000 0.801 51 E CB 0.077 29.750 29.700 -0.046 0.000 0.743 51 E HN 0.394 nan 8.360 nan 0.000 0.453 52 S N 0.410 115.935 115.700 -0.292 0.000 2.402 52 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 52 S C 1.981 176.113 174.600 -0.780 0.000 1.021 52 S CA 0.807 58.599 58.200 -0.681 0.000 0.974 52 S CB -0.077 62.439 63.200 -1.141 0.000 0.800 52 S HN 0.373 nan 8.310 nan 0.000 0.484 53 A N 1.720 124.305 122.820 -0.392 0.000 1.873 53 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 53 A C 2.035 179.586 177.584 -0.056 0.000 1.186 53 A CA 1.035 53.040 52.037 -0.053 0.000 0.616 53 A CB -0.689 18.380 19.000 0.115 0.000 0.823 53 A HN 0.462 nan 8.150 nan 0.000 0.442 54 I N -0.812 119.717 120.570 -0.070 0.000 2.208 54 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 54 I C 2.713 178.780 176.117 -0.084 0.000 1.097 54 I CA 1.809 63.077 61.300 -0.053 0.000 1.363 54 I CB -0.351 37.627 38.000 -0.037 0.000 1.051 54 I HN 0.403 nan 8.210 nan 0.000 0.413 55 R N 0.673 121.093 120.500 -0.133 0.000 2.080 55 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 55 R C 2.381 178.598 176.300 -0.139 0.000 1.137 55 R CA 1.939 57.956 56.100 -0.138 0.000 0.943 55 R CB -0.430 29.764 30.300 -0.178 0.000 0.846 55 R HN 0.222 nan 8.270 nan 0.000 0.431 56 V N 0.661 120.484 119.914 -0.152 0.000 2.548 56 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 56 V C 2.193 178.120 176.094 -0.279 0.000 1.055 56 V CA 1.761 63.965 62.300 -0.160 0.000 1.065 56 V CB -0.179 31.640 31.823 -0.006 0.000 0.681 56 V HN 0.569 nan 8.190 nan 0.000 0.462 57 A N -0.171 122.566 122.820 -0.138 0.000 1.841 57 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 57 A C 2.034 179.545 177.584 -0.121 0.000 1.199 57 A CA 2.055 54.036 52.037 -0.093 0.000 0.621 57 A CB -0.769 18.245 19.000 0.023 0.000 0.835 57 A HN 0.645 nan 8.150 nan 0.000 0.445 58 E N -0.452 119.700 120.200 -0.081 0.000 2.097 58 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 58 E C 2.107 178.655 176.600 -0.088 0.000 1.000 58 E CA 1.429 57.790 56.400 -0.064 0.000 0.804 58 E CB -0.220 29.451 29.700 -0.049 0.000 0.740 58 E HN 0.592 nan 8.360 nan 0.000 0.454 59 K N 0.656 120.982 120.400 -0.123 0.000 2.089 59 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 59 K C 1.300 177.815 176.600 -0.142 0.000 1.048 59 K CA 1.157 57.369 56.287 -0.126 0.000 0.926 59 K CB 0.015 32.430 32.500 -0.143 0.000 0.714 59 K HN 0.073 nan 8.250 nan 0.000 0.448 60 N N -0.280 118.283 118.700 -0.229 0.000 2.276 60 N HA 0.022 4.762 4.740 -0.000 0.000 0.212 60 N C 0.142 175.625 175.510 -0.046 0.000 1.127 60 N CA 0.760 53.701 53.050 -0.182 0.000 0.834 60 N CB 1.085 39.313 38.487 -0.431 0.000 1.014 60 N HN 0.375 nan 8.380 nan 0.000 0.491 61 G N 1.454 110.231 108.800 -0.038 0.000 2.249 61 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.273 61 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.273 61 G C -0.303 174.617 174.900 0.034 0.000 1.036 61 G CA 0.170 45.272 45.100 0.003 0.000 0.824 61 G HN 0.331 nan 8.290 nan 0.000 0.504 62 L N -0.116 121.130 121.223 0.037 0.000 2.329 62 L HA 0.802 5.142 4.340 -0.000 0.000 0.279 62 L C 0.256 177.156 176.870 0.051 0.000 1.014 62 L CA -1.085 53.802 54.840 0.079 0.000 0.814 62 L CB 1.871 44.030 42.059 0.167 0.000 1.257 62 L HN 0.400 nan 8.230 nan 0.000 0.424 63 C N 5.614 124.945 119.300 0.052 0.000 2.303 63 C HA 0.509 4.969 4.460 -0.000 0.000 0.326 63 C C 0.704 175.721 174.990 0.045 0.000 1.285 63 C CA -0.620 58.421 59.018 0.040 0.000 1.675 63 C CB 0.126 27.888 27.740 0.036 0.000 2.289 63 C HN 0.842 nan 8.230 nan 0.000 0.512 64 L N 4.792 126.037 121.223 0.036 0.000 2.818 64 L HA 0.333 4.673 4.340 -0.000 0.000 0.243 64 L C 1.039 177.948 176.870 0.064 0.000 1.185 64 L CA 0.615 55.475 54.840 0.034 0.000 0.988 64 L CB -0.884 41.178 42.059 0.004 0.000 1.292 64 L HN 0.644 nan 8.230 nan 0.000 0.519 65 K N -0.457 119.977 120.400 0.056 0.000 2.295 65 K HA 0.406 4.726 4.320 -0.000 0.000 0.270 65 K C 1.211 177.856 176.600 0.074 0.000 1.011 65 K CA 0.664 56.986 56.287 0.059 0.000 0.953 65 K CB 0.339 32.862 32.500 0.038 0.000 0.956 65 K HN 0.219 nan 8.250 nan 0.000 0.477 66 G N 1.324 110.166 108.800 0.070 0.000 2.179 66 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 66 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 66 G C -0.113 174.832 174.900 0.075 0.000 0.977 66 G CA 0.570 45.705 45.100 0.058 0.000 0.641 66 G HN 0.822 nan 8.290 nan 0.000 0.533 67 H N 0.629 119.710 119.070 0.019 0.000 2.707 67 H HA 0.650 5.206 4.556 -0.000 0.000 0.359 67 H C 0.508 175.849 175.328 0.021 0.000 1.113 67 H CA 0.406 56.465 56.048 0.019 0.000 1.422 67 H CB 0.513 30.286 29.762 0.019 0.000 1.443 67 H HN 0.430 nan 8.280 nan 0.000 0.591 68 R N 3.365 123.373 120.500 -0.820 0.000 2.533 68 R HA 0.351 4.691 4.340 -0.000 0.000 0.288 68 R C -0.759 175.191 176.300 -0.583 0.000 1.039 68 R CA -0.700 55.113 56.100 -0.478 0.000 0.909 68 R CB 1.068 31.238 30.300 -0.217 0.000 1.195 68 R HN 0.942 nan 8.270 nan 0.000 0.438 69 G N 2.545 111.191 108.800 -0.257 0.000 2.225 69 G HA2 0.136 4.096 3.960 -0.000 0.000 0.245 69 G HA3 0.136 4.096 3.960 -0.000 0.000 0.245 69 G C -0.613 174.234 174.900 -0.088 0.000 1.249 69 G CA 0.374 45.419 45.100 -0.091 0.000 0.919 69 G HN 0.519 nan 8.290 nan 0.000 0.486 70 T N 2.132 116.650 114.554 -0.059 0.000 2.848 70 T HA 0.370 4.720 4.350 -0.000 0.000 0.285 70 T C 0.022 174.714 174.700 -0.013 0.000 0.995 70 T CA -0.755 61.320 62.100 -0.041 0.000 0.970 70 T CB 1.935 70.777 68.868 -0.043 0.000 0.976 70 T HN 0.541 nan 8.240 nan 0.000 0.441 71 K N 2.312 122.703 120.400 -0.014 0.000 2.322 71 K HA 0.350 4.670 4.320 -0.000 0.000 0.283 71 K C -0.681 175.936 176.600 0.028 0.000 1.042 71 K CA -0.670 55.621 56.287 0.005 0.000 0.958 71 K CB 0.105 32.597 32.500 -0.012 0.000 0.984 71 K HN 0.495 nan 8.250 nan 0.000 0.473 72 F N 4.773 124.682 119.950 -0.069 0.000 2.506 72 F HA 0.198 4.725 4.527 -0.000 0.000 0.371 72 F C 0.091 175.866 175.800 -0.043 0.000 1.078 72 F CA 0.394 58.352 58.000 -0.069 0.000 1.195 72 F CB 0.215 39.160 39.000 -0.092 0.000 1.099 72 F HN 0.649 nan 8.300 nan 0.000 0.548 73 T N 1.077 115.144 114.554 -0.813 0.000 2.907 73 T HA 0.273 4.623 4.350 -0.000 0.000 0.290 73 T C 0.770 174.962 174.700 -0.846 0.000 1.066 73 T CA -0.190 61.528 62.100 -0.637 0.000 1.012 73 T CB 1.355 70.052 68.868 -0.286 0.000 1.184 73 T HN 0.562 nan 8.240 nan 0.000 0.522 74 S N 0.298 115.744 115.700 -0.423 0.000 2.382 74 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 74 S C 2.338 176.825 174.600 -0.188 0.000 1.027 74 S CA 1.417 59.466 58.200 -0.253 0.000 0.991 74 S CB -1.186 61.953 63.200 -0.102 0.000 0.823 74 S HN 0.972 nan 8.310 nan 0.000 0.469 75 A N 1.354 124.077 122.820 -0.163 0.000 1.902 75 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 75 A C 2.181 179.715 177.584 -0.083 0.000 1.181 75 A CA 1.621 53.599 52.037 -0.098 0.000 0.623 75 A CB -0.904 18.049 19.000 -0.079 0.000 0.818 75 A HN 0.587 nan 8.150 nan 0.000 0.443 76 L N -0.244 120.895 121.223 -0.140 0.000 2.056 76 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 76 L C 2.645 179.549 176.870 0.055 0.000 1.078 76 L CA 2.126 56.935 54.840 -0.053 0.000 0.749 76 L CB -0.769 41.206 42.059 -0.139 0.000 0.901 76 L HN 0.330 nan 8.230 nan 0.000 0.433 77 A N 0.427 123.197 122.820 -0.082 0.000 1.972 77 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 77 A C 2.233 179.917 177.584 0.166 0.000 1.169 77 A CA 1.584 53.682 52.037 0.102 0.000 0.635 77 A CB -0.688 18.372 19.000 0.100 0.000 0.810 77 A HN 0.662 nan 8.150 nan 0.000 0.446 78 R N -0.322 120.223 120.500 0.075 0.000 2.316 78 R HA -0.026 4.314 4.340 -0.000 0.000 0.202 78 R C 1.125 177.443 176.300 0.030 0.000 1.029 78 R CA 1.188 57.320 56.100 0.053 0.000 1.018 78 R CB -0.364 29.943 30.300 0.013 0.000 0.888 78 R HN 0.602 nan 8.270 nan 0.000 0.471 79 Q N -0.033 119.795 119.800 0.047 0.000 2.403 79 Q HA 0.113 4.453 4.340 -0.000 0.000 0.203 79 Q C -0.681 175.054 176.000 -0.441 0.000 0.932 79 Q CA 0.458 56.157 55.803 -0.173 0.000 0.945 79 Q CB 0.263 28.869 28.738 -0.220 0.000 1.045 79 Q HN 0.353 nan 8.270 nan 0.000 0.511 80 Y N -0.834 119.479 120.300 0.021 0.000 2.499 80 Y HA 0.183 4.733 4.550 0.000 0.000 0.347 80 Y C 0.463 176.393 175.900 0.050 0.000 0.987 80 Y CA -1.106 57.015 58.100 0.036 0.000 1.044 80 Y CB 1.602 40.090 38.460 0.046 0.000 1.245 80 Y HN -0.107 nan 8.280 nan 0.000 0.461 81 D N 1.166 121.680 120.400 0.190 0.000 2.213 81 D HA 0.030 4.670 4.640 -0.000 0.000 0.205 81 D C -0.330 176.137 176.300 0.279 0.000 0.961 81 D CA 1.032 55.136 54.000 0.173 0.000 0.853 81 D CB 0.614 41.483 40.800 0.116 0.000 0.967 81 D HN 0.224 nan 8.370 nan 0.000 0.496 82 L N 0.655 122.022 121.223 0.241 0.000 2.410 82 L HA 0.384 4.724 4.340 -0.000 0.000 0.270 82 L C -1.782 175.090 176.870 0.004 0.000 0.983 82 L CA -0.746 54.155 54.840 0.101 0.000 0.822 82 L CB 1.943 43.970 42.059 -0.053 0.000 1.285 82 L HN -0.312 nan 8.230 nan 0.000 0.409 83 L N 5.637 126.834 121.223 -0.044 0.000 2.322 83 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 83 L C -0.885 175.893 176.870 -0.153 0.000 1.014 83 L CA -0.103 54.689 54.840 -0.080 0.000 0.815 83 L CB 1.692 43.730 42.059 -0.034 0.000 1.247 83 L HN 0.489 nan 8.230 nan 0.000 0.421 84 L N 4.649 125.784 121.223 -0.147 0.000 2.343 84 L HA 0.657 4.997 4.340 -0.000 0.000 0.278 84 L C -0.345 176.518 176.870 -0.013 0.000 0.996 84 L CA -0.943 53.840 54.840 -0.095 0.000 0.831 84 L CB 1.792 43.784 42.059 -0.112 0.000 1.232 84 L HN 0.403 nan 8.230 nan 0.000 0.413 85 V N 0.840 120.744 119.914 -0.018 0.000 2.834 85 V HA 0.440 4.560 4.120 -0.000 0.000 0.313 85 V C 0.914 177.061 176.094 0.088 0.000 1.060 85 V CA -0.821 61.468 62.300 -0.018 0.000 0.989 85 V CB 2.136 33.942 31.823 -0.028 0.000 1.041 85 V HN 0.715 nan 8.190 nan 0.000 0.459 86 M N 0.940 120.633 119.600 0.155 0.000 2.236 86 M HA 0.287 4.767 4.480 -0.000 0.000 0.266 86 M C 0.787 177.104 176.300 0.028 0.000 1.070 86 M CA 1.238 56.601 55.300 0.105 0.000 1.137 86 M CB -0.907 31.745 32.600 0.086 0.000 1.378 86 M HN 0.856 nan 8.290 nan 0.000 0.426 87 E N -1.454 118.748 120.200 0.003 0.000 2.256 87 E HA 0.197 4.547 4.350 -0.000 0.000 0.267 87 E C -0.032 176.459 176.600 -0.181 0.000 0.892 87 E CA -0.484 55.772 56.400 -0.240 0.000 0.775 87 E CB 1.663 31.022 29.700 -0.568 0.000 1.207 87 E HN 0.042 nan 8.360 nan 0.000 0.420 88 Y N 1.122 121.360 120.300 -0.104 0.000 2.151 88 Y HA -0.287 4.262 4.550 -0.000 0.000 0.284 88 Y C 2.719 178.572 175.900 -0.079 0.000 1.166 88 Y CA 2.072 60.134 58.100 -0.064 0.000 1.163 88 Y CB -0.219 38.208 38.460 -0.055 0.000 0.974 88 Y HN 0.547 nan 8.280 nan 0.000 0.511 89 S N -1.221 114.489 115.700 0.015 0.000 2.419 89 S HA -0.256 4.214 4.470 -0.000 0.000 0.235 89 S C 1.509 176.099 174.600 -0.018 0.000 1.019 89 S CA 1.610 59.789 58.200 -0.034 0.000 0.982 89 S CB -0.961 62.186 63.200 -0.089 0.000 0.789 89 S HN 0.638 nan 8.310 nan 0.000 0.490 90 H N 1.417 120.469 119.070 -0.030 0.000 2.387 90 H HA 0.097 4.653 4.556 -0.000 0.000 0.299 90 H C 1.999 177.268 175.328 -0.099 0.000 1.090 90 H CA 1.314 57.309 56.048 -0.088 0.000 1.332 90 H CB -0.285 29.399 29.762 -0.130 0.000 1.386 90 H HN 0.310 nan 8.280 nan 0.000 0.516 91 L N 0.497 121.753 121.223 0.056 0.000 2.013 91 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 91 L C 2.392 179.272 176.870 0.017 0.000 1.073 91 L CA 1.271 56.121 54.840 0.016 0.000 0.753 91 L CB -0.324 41.757 42.059 0.037 0.000 0.890 91 L HN 0.237 nan 8.230 nan 0.000 0.432 92 E N 0.156 120.375 120.200 0.033 0.000 2.058 92 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 92 E C 2.287 178.905 176.600 0.029 0.000 0.997 92 E CA 1.227 57.646 56.400 0.031 0.000 0.801 92 E CB -0.251 29.467 29.700 0.030 0.000 0.746 92 E HN 0.511 nan 8.360 nan 0.000 0.450 93 Q N -0.241 119.576 119.800 0.028 0.000 2.226 93 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 93 Q C 1.864 177.874 176.000 0.018 0.000 0.975 93 Q CA 0.681 56.500 55.803 0.028 0.000 0.866 93 Q CB -0.033 28.723 28.738 0.029 0.000 0.915 93 Q HN 0.279 nan 8.270 nan 0.000 0.440 94 I N 1.252 121.801 120.570 -0.036 0.000 2.133 94 I HA -0.219 3.951 4.170 -0.000 0.000 0.238 94 I C 2.515 178.683 176.117 0.084 0.000 1.074 94 I CA 1.621 62.908 61.300 -0.022 0.000 1.342 94 I CB -1.519 36.423 38.000 -0.097 0.000 1.053 94 I HN 0.183 nan 8.210 nan 0.000 0.404 95 S N 1.006 116.738 115.700 0.053 0.000 2.383 95 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 95 S C 2.062 176.700 174.600 0.063 0.000 1.030 95 S CA 0.903 59.138 58.200 0.058 0.000 1.002 95 S CB -0.547 62.678 63.200 0.042 0.000 0.829 95 S HN 0.386 nan 8.310 nan 0.000 0.467 96 R N 0.623 121.160 120.500 0.061 0.000 2.081 96 R HA 0.118 4.458 4.340 -0.000 0.000 0.235 96 R C 2.234 178.580 176.300 0.077 0.000 1.131 96 R CA 1.630 57.765 56.100 0.060 0.000 0.960 96 R CB -0.401 29.930 30.300 0.053 0.000 0.856 96 R HN 0.472 nan 8.270 nan 0.000 0.436 97 I N -0.665 119.977 120.570 0.120 0.000 2.494 97 I HA -0.008 4.162 4.170 -0.000 0.000 0.250 97 I C 0.770 176.966 176.117 0.133 0.000 1.112 97 I CA 0.422 61.810 61.300 0.146 0.000 1.438 97 I CB 0.333 38.492 38.000 0.265 0.000 1.111 97 I HN -0.001 nan 8.210 nan 0.000 0.431 98 A N 0.465 123.398 122.820 0.189 0.000 3.317 98 A HA 0.445 4.765 4.320 -0.000 0.000 0.307 98 A C -1.996 175.662 177.584 0.123 0.000 1.003 98 A CA -1.012 51.114 52.037 0.148 0.000 0.882 98 A CB -0.210 18.924 19.000 0.224 0.000 1.136 98 A HN -0.038 nan 8.150 nan 0.000 0.488 99 P HA -0.257 nan 4.420 nan 0.000 0.216 99 P C 1.504 178.840 177.300 0.060 0.000 1.154 99 P CA 1.844 64.981 63.100 0.063 0.000 0.865 99 P CB 0.247 31.974 31.700 0.046 0.000 0.789 100 E N -0.092 120.141 120.200 0.056 0.000 2.409 100 E HA -0.102 4.248 4.350 -0.000 0.000 0.198 100 E C 1.475 178.113 176.600 0.064 0.000 1.024 100 E CA 1.484 57.914 56.400 0.050 0.000 0.861 100 E CB -0.923 28.800 29.700 0.038 0.000 0.788 100 E HN 0.222 nan 8.360 nan 0.000 0.521 101 A N 1.172 124.044 122.820 0.087 0.000 2.220 101 A HA 0.153 4.473 4.320 -0.000 0.000 0.211 101 A C 2.125 179.762 177.584 0.088 0.000 1.176 101 A CA 0.484 52.586 52.037 0.107 0.000 0.834 101 A CB -0.241 18.861 19.000 0.169 0.000 0.868 101 A HN 0.138 nan 8.150 nan 0.000 0.488 102 R N 0.816 121.359 120.500 0.072 0.000 2.117 102 R HA -0.127 4.213 4.340 -0.000 0.000 0.243 102 R C 1.873 178.198 176.300 0.041 0.000 1.143 102 R CA 2.081 58.210 56.100 0.048 0.000 0.968 102 R CB -1.212 29.114 30.300 0.043 0.000 0.863 102 R HN 0.347 nan 8.270 nan 0.000 0.444 103 G N 0.200 109.029 108.800 0.050 0.000 2.559 103 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 103 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 103 G C 0.673 175.612 174.900 0.064 0.000 1.126 103 G CA 0.810 45.940 45.100 0.051 0.000 0.778 103 G HN 0.582 nan 8.290 nan 0.000 0.543 104 K N -0.137 120.305 120.400 0.071 0.000 2.537 104 K HA 0.262 4.582 4.320 -0.000 0.000 0.206 104 K C -0.454 176.167 176.600 0.035 0.000 1.041 104 K CA -0.270 56.073 56.287 0.093 0.000 1.090 104 K CB 0.481 33.065 32.500 0.139 0.000 0.833 104 K HN -0.039 nan 8.250 nan 0.000 0.493 105 T N 1.894 116.450 114.554 0.004 0.000 2.794 105 T HA 0.479 4.829 4.350 -0.000 0.000 0.280 105 T C -0.484 174.177 174.700 -0.066 0.000 0.987 105 T CA -0.438 61.638 62.100 -0.040 0.000 0.993 105 T CB 1.174 70.021 68.868 -0.036 0.000 0.939 105 T HN 0.149 nan 8.240 nan 0.000 0.449 106 M N 2.255 121.796 119.600 -0.099 0.000 2.658 106 M HA 0.482 4.962 4.480 -0.000 0.000 0.295 106 M C -0.910 175.362 176.300 -0.046 0.000 1.248 106 M CA -1.008 54.238 55.300 -0.090 0.000 0.843 106 M CB 2.149 34.692 32.600 -0.094 0.000 1.749 106 M HN 0.337 nan 8.290 nan 0.000 0.464 107 L N 1.120 122.331 121.223 -0.020 0.000 2.410 107 L HA 0.069 4.409 4.340 -0.000 0.000 0.273 107 L C 0.903 177.892 176.870 0.198 0.000 1.152 107 L CA 0.094 54.936 54.840 0.003 0.000 0.855 107 L CB 0.320 42.292 42.059 -0.144 0.000 1.129 107 L HN 0.660 nan 8.230 nan 0.000 0.463 108 F N 2.529 122.514 119.950 0.058 0.000 2.154 108 F HA -0.169 4.358 4.527 0.000 0.000 0.301 108 F C 1.874 177.863 175.800 0.316 0.000 1.087 108 F CA 1.835 59.929 58.000 0.156 0.000 1.274 108 F CB 0.156 39.173 39.000 0.028 0.000 1.009 108 F HN 0.551 nan 8.300 nan 0.000 0.485 109 G N -2.535 106.444 108.800 0.298 0.000 3.448 109 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.261 109 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.261 109 G C 0.896 175.787 174.900 -0.016 0.000 1.173 109 G CA 0.232 45.426 45.100 0.156 0.000 0.835 109 G HN 0.512 nan 8.290 nan 0.000 0.534 110 H N -0.158 118.802 119.070 -0.184 0.000 2.353 110 H HA -0.184 4.372 4.556 -0.000 0.000 0.298 110 H C 1.608 176.576 175.328 -0.599 0.000 1.103 110 H CA 1.923 57.679 56.048 -0.485 0.000 1.293 110 H CB -0.043 29.281 29.762 -0.731 0.000 1.372 110 H HN 0.550 nan 8.280 nan 0.000 0.501 111 W N 0.445 121.549 121.300 -0.326 0.000 3.180 111 W HA 0.201 4.861 4.660 0.000 0.000 0.254 111 W C 0.001 176.375 176.519 -0.241 0.000 1.318 111 W CA -0.466 56.665 57.345 -0.356 0.000 1.608 111 W CB 0.178 29.381 29.460 -0.428 0.000 1.124 111 W HN 0.022 nan 8.180 nan 0.000 0.694 112 L N 0.612 121.810 121.223 -0.041 0.000 2.421 112 L HA 0.166 4.506 4.340 -0.000 0.000 0.263 112 L C 1.365 178.203 176.870 -0.054 0.000 1.122 112 L CA -0.737 54.091 54.840 -0.020 0.000 0.804 112 L CB 0.624 42.686 42.059 0.005 0.000 1.150 112 L HN -0.191 nan 8.230 nan 0.000 0.457 113 D N -0.210 120.174 120.400 -0.027 0.000 2.104 113 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 113 D C 0.781 177.068 176.300 -0.021 0.000 0.994 113 D CA 1.362 55.345 54.000 -0.028 0.000 0.830 113 D CB 0.159 40.951 40.800 -0.014 0.000 0.959 113 D HN 0.339 nan 8.370 nan 0.000 0.452 114 S N -0.320 115.378 115.700 -0.004 0.000 2.448 114 S HA 0.194 4.664 4.470 -0.000 0.000 0.320 114 S C 0.846 175.460 174.600 0.024 0.000 1.071 114 S CA -0.658 57.554 58.200 0.020 0.000 1.113 114 S CB 0.732 63.946 63.200 0.023 0.000 0.972 114 S HN -0.040 nan 8.310 nan 0.000 0.465 115 K N 2.540 122.964 120.400 0.039 0.000 2.228 115 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 115 K C 0.645 177.220 176.600 -0.041 0.000 1.051 115 K CA 0.489 56.757 56.287 -0.032 0.000 0.960 115 K CB 0.122 32.563 32.500 -0.099 0.000 0.743 115 K HN 0.615 nan 8.250 nan 0.000 0.458 116 E N 1.640 121.851 120.200 0.018 0.000 2.316 116 E HA 0.055 4.405 4.350 -0.000 0.000 0.275 116 E C -0.702 175.907 176.600 0.015 0.000 1.029 116 E CA -0.385 56.013 56.400 -0.003 0.000 0.871 116 E CB 0.586 30.344 29.700 0.097 0.000 1.022 116 E HN -0.038 nan 8.360 nan 0.000 0.418 117 I N 7.114 127.688 120.570 0.007 0.000 2.301 117 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 117 I C -2.093 174.007 176.117 -0.028 0.000 1.046 117 I CA -2.668 58.633 61.300 0.001 0.000 1.282 117 I CB 0.295 38.292 38.000 -0.006 0.000 1.409 117 I HN 0.400 nan 8.210 nan 0.000 0.484 118 P HA 0.065 nan 4.420 nan 0.000 0.272 118 P C -0.380 176.876 177.300 -0.073 0.000 1.230 118 P CA -0.293 62.779 63.100 -0.046 0.000 0.788 118 P CB 0.673 32.348 31.700 -0.043 0.000 0.949 119 D N 2.060 122.422 120.400 -0.063 0.000 2.325 119 D HA 0.082 4.722 4.640 -0.000 0.000 0.251 119 D C -1.492 174.742 176.300 -0.110 0.000 1.196 119 D CA -1.968 51.997 54.000 -0.059 0.000 0.866 119 D CB 0.424 41.220 40.800 -0.008 0.000 1.101 119 D HN 0.210 nan 8.370 nan 0.000 0.476 120 P HA -0.015 nan 4.420 nan 0.000 0.257 120 P C 0.188 177.292 177.300 -0.327 0.000 1.241 120 P CA -0.373 62.413 63.100 -0.524 0.000 0.816 120 P CB 0.012 31.025 31.700 -1.145 0.000 1.150 121 Y N 3.283 123.492 120.300 -0.151 0.000 2.881 121 Y HA -0.101 4.450 4.550 0.001 0.000 0.335 121 Y C 1.439 177.399 175.900 0.100 0.000 1.263 121 Y CA 0.530 58.672 58.100 0.069 0.000 1.572 121 Y CB -0.192 38.300 38.460 0.053 0.000 1.237 121 Y HN 0.023 nan 8.280 nan 0.000 0.568 122 R N 0.982 121.417 120.500 -0.109 0.000 3.785 122 R HA -0.270 4.070 4.340 -0.000 0.000 0.476 122 R C -0.005 176.309 176.300 0.023 0.000 0.905 122 R CA 1.326 57.313 56.100 -0.188 0.000 1.412 122 R CB -1.682 28.399 30.300 -0.364 0.000 2.077 122 R HN 0.644 nan 8.270 nan 0.000 0.504 123 M N 0.477 120.157 119.600 0.133 0.000 2.219 123 M HA 0.216 4.696 4.480 -0.000 0.000 0.280 123 M C 1.230 177.670 176.300 0.232 0.000 1.189 123 M CA -0.050 55.316 55.300 0.109 0.000 1.010 123 M CB 0.886 33.487 32.600 0.002 0.000 1.422 123 M HN 0.170 nan 8.290 nan 0.000 0.504 124 S N -0.423 115.370 115.700 0.156 0.000 2.589 124 S HA 0.024 4.494 4.470 -0.000 0.000 0.265 124 S C 0.387 175.146 174.600 0.265 0.000 1.342 124 S CA -0.524 57.769 58.200 0.155 0.000 1.005 124 S CB 0.503 63.755 63.200 0.086 0.000 0.909 124 S HN 0.627 nan 8.310 nan 0.000 0.555 125 D N 1.110 121.608 120.400 0.163 0.000 2.149 125 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 125 D C 1.801 178.203 176.300 0.171 0.000 0.990 125 D CA 1.514 55.604 54.000 0.150 0.000 0.839 125 D CB -0.392 40.432 40.800 0.040 0.000 0.948 125 D HN 0.735 nan 8.370 nan 0.000 0.460 126 E N 0.495 120.765 120.200 0.116 0.000 2.110 126 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 126 E C 1.992 178.651 176.600 0.097 0.000 0.988 126 E CA 1.145 57.599 56.400 0.089 0.000 0.804 126 E CB -0.250 29.485 29.700 0.058 0.000 0.745 126 E HN 0.258 nan 8.360 nan 0.000 0.458 127 A N -0.251 122.631 122.820 0.103 0.000 1.929 127 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 127 A C 1.896 179.484 177.584 0.008 0.000 1.176 127 A CA 0.823 52.879 52.037 0.032 0.000 0.628 127 A CB -0.674 18.315 19.000 -0.018 0.000 0.816 127 A HN 0.224 nan 8.150 nan 0.000 0.444 128 F N 0.832 120.810 119.950 0.046 0.000 2.171 128 F HA -0.179 4.348 4.527 -0.001 0.000 0.300 128 F C 2.119 177.973 175.800 0.091 0.000 1.090 128 F CA 1.721 59.759 58.000 0.064 0.000 1.293 128 F CB -0.158 38.870 39.000 0.047 0.000 1.013 128 F HN 0.218 nan 8.300 nan 0.000 0.486 129 D N -0.748 119.792 120.400 0.233 0.000 2.097 129 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 129 D C 2.428 178.830 176.300 0.170 0.000 0.989 129 D CA 1.616 55.719 54.000 0.172 0.000 0.827 129 D CB -0.780 40.084 40.800 0.108 0.000 0.966 129 D HN 0.165 nan 8.370 nan 0.000 0.456 130 S N -0.124 115.643 115.700 0.112 0.000 2.359 130 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 130 S C 2.159 176.802 174.600 0.071 0.000 1.035 130 S CA 1.024 59.270 58.200 0.077 0.000 1.018 130 S CB -0.248 62.976 63.200 0.040 0.000 0.876 130 S HN 0.039 nan 8.310 nan 0.000 0.448 131 V N 0.731 120.674 119.914 0.049 0.000 2.358 131 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 131 V C 2.009 178.147 176.094 0.072 0.000 1.047 131 V CA 2.015 64.325 62.300 0.017 0.000 1.035 131 V CB -0.937 30.837 31.823 -0.082 0.000 0.658 131 V HN 0.679 nan 8.190 nan 0.000 0.452 132 Y N 1.028 121.356 120.300 0.045 0.000 2.097 132 Y HA -0.354 4.196 4.550 -0.000 0.000 0.282 132 Y C 2.816 178.756 175.900 0.066 0.000 1.152 132 Y CA 2.473 60.612 58.100 0.066 0.000 1.136 132 Y CB -0.346 38.167 38.460 0.088 0.000 0.975 132 Y HN 0.294 nan 8.280 nan 0.000 0.498 133 Q N -0.460 119.455 119.800 0.192 0.000 2.152 133 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 133 Q C 1.983 177.990 176.000 0.013 0.000 0.985 133 Q CA 1.991 57.858 55.803 0.106 0.000 0.863 133 Q CB -0.270 28.549 28.738 0.134 0.000 0.904 133 Q HN 0.500 nan 8.270 nan 0.000 0.422 134 L N 0.369 121.604 121.223 0.021 0.000 2.017 134 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 134 L C 2.252 179.149 176.870 0.044 0.000 1.073 134 L CA 1.487 56.345 54.840 0.031 0.000 0.745 134 L CB -0.786 41.294 42.059 0.035 0.000 0.894 134 L HN 0.316 nan 8.230 nan 0.000 0.432 135 L N -0.951 120.263 121.223 -0.015 0.000 2.083 135 L HA -0.240 4.100 4.340 -0.000 0.000 0.209 135 L C 2.528 179.419 176.870 0.034 0.000 1.083 135 L CA 1.321 56.180 54.840 0.033 0.000 0.752 135 L CB -0.408 41.555 42.059 -0.161 0.000 0.899 135 L HN 0.400 nan 8.230 nan 0.000 0.433 136 E N -0.076 120.022 120.200 -0.169 0.000 2.028 136 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 136 E C 2.195 178.796 176.600 0.001 0.000 0.988 136 E CA 1.182 57.503 56.400 -0.133 0.000 0.799 136 E CB 0.045 29.631 29.700 -0.190 0.000 0.755 136 E HN 0.486 nan 8.360 nan 0.000 0.447 137 Q N 0.106 119.915 119.800 0.016 0.000 2.061 137 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 137 Q C 2.177 178.207 176.000 0.050 0.000 0.984 137 Q CA 1.812 57.634 55.803 0.032 0.000 0.846 137 Q CB -0.229 28.529 28.738 0.033 0.000 0.902 137 Q HN 0.357 nan 8.270 nan 0.000 0.421 138 A N 0.189 123.069 122.820 0.100 0.000 1.902 138 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 138 A C 2.260 179.888 177.584 0.074 0.000 1.181 138 A CA 1.699 53.803 52.037 0.113 0.000 0.623 138 A CB -0.591 18.542 19.000 0.221 0.000 0.818 138 A HN 0.263 nan 8.150 nan 0.000 0.443 139 S N -0.264 115.502 115.700 0.110 0.000 2.356 139 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 139 S C 1.986 176.633 174.600 0.078 0.000 1.032 139 S CA 1.672 59.927 58.200 0.091 0.000 1.005 139 S CB -0.258 63.048 63.200 0.177 0.000 0.867 139 S HN 0.608 nan 8.310 nan 0.000 0.449 140 K N 0.733 121.161 120.400 0.046 0.000 2.063 140 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 140 K C 2.467 179.044 176.600 -0.038 0.000 1.048 140 K CA 1.188 57.481 56.287 0.011 0.000 0.928 140 K CB -0.155 32.346 32.500 0.001 0.000 0.713 140 K HN 0.201 nan 8.250 nan 0.000 0.442 141 R N -0.442 120.016 120.500 -0.070 0.000 2.073 141 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 141 R C 2.117 178.220 176.300 -0.328 0.000 1.134 141 R CA 1.763 57.722 56.100 -0.234 0.000 0.952 141 R CB -0.295 29.874 30.300 -0.217 0.000 0.850 141 R HN 0.330 nan 8.270 nan 0.000 0.433 142 W N 0.485 121.706 121.300 -0.132 0.000 2.338 142 W HA -0.201 4.459 4.660 -0.000 0.000 0.304 142 W C 2.487 178.927 176.519 -0.132 0.000 1.212 142 W CA 1.107 58.390 57.345 -0.104 0.000 1.264 142 W CB -0.168 29.213 29.460 -0.130 0.000 1.142 142 W HN 0.214 nan 8.180 nan 0.000 0.512 143 A N -0.207 122.697 122.820 0.140 0.000 1.933 143 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 143 A C 1.810 179.399 177.584 0.008 0.000 1.175 143 A CA 1.932 54.014 52.037 0.074 0.000 0.628 143 A CB -0.880 18.150 19.000 0.050 0.000 0.814 143 A HN 0.464 nan 8.150 nan 0.000 0.444 144 E N -0.378 119.778 120.200 -0.073 0.000 2.106 144 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 144 E C 1.641 178.145 176.600 -0.161 0.000 0.984 144 E CA 1.049 57.372 56.400 -0.128 0.000 0.806 144 E CB -0.017 29.568 29.700 -0.191 0.000 0.750 144 E HN 0.351 nan 8.360 nan 0.000 0.458 145 K N 0.124 120.386 120.400 -0.229 0.000 2.228 145 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 145 K C 1.925 178.529 176.600 0.007 0.000 1.051 145 K CA 0.519 56.673 56.287 -0.221 0.000 0.960 145 K CB 0.172 32.400 32.500 -0.454 0.000 0.743 145 K HN 0.294 nan 8.250 nan 0.000 0.458 146 L N -0.722 120.553 121.223 0.088 0.000 2.585 146 L HA 0.128 4.468 4.340 -0.000 0.000 0.226 146 L C 1.647 178.572 176.870 0.092 0.000 1.113 146 L CA 0.198 55.123 54.840 0.140 0.000 0.876 146 L CB 0.316 42.478 42.059 0.172 0.000 1.072 146 L HN 0.063 nan 8.230 nan 0.000 0.468 147 G N 0.023 108.851 108.800 0.046 0.000 3.393 147 G HA2 0.129 4.089 3.960 -0.000 0.000 0.255 147 G HA3 0.129 4.089 3.960 -0.000 0.000 0.255 147 G C 0.273 175.183 174.900 0.015 0.000 1.097 147 G CA -0.106 45.013 45.100 0.031 0.000 0.780 147 G HN 0.414 nan 8.290 nan 0.000 0.540 148 E N 0.000 120.208 120.200 0.013 0.000 2.725 148 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 148 E CA 0.000 56.400 56.400 0.001 0.000 0.976 148 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 148 E HN 0.000 nan 8.360 nan 0.000 0.440