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 2o74_1_A DATA FIRST_RESID 2 DATA SEQUENCE DINVVNALAY EDFVKLFGNV VEKCPLISAA IWSYRPFKDL ADIEARISEF DATA SEQUENCE IHSLPDSGKE GILRCHPDLA GRDLQSGTLT PESQEEQSQA GMTTLDSAEI DATA SEQUENCE VHMYRLNSEY KERFGFPFVI CARLNNKADI VRQLSERLKN RRTAELECAI DATA SEQUENCE EEVKKICSLR LHSIV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.360 176.300 0.100 0.000 2.045 2 D CA 0.000 54.044 54.000 0.073 0.000 0.868 2 D CB 0.000 40.837 40.800 0.062 0.000 0.688 3 I N 3.961 124.588 120.570 0.095 0.000 2.361 3 I HA -0.097 4.080 4.170 0.011 0.000 0.251 3 I C 1.593 177.787 176.117 0.128 0.000 1.133 3 I CA 1.602 62.976 61.300 0.122 0.000 1.413 3 I CB -0.298 37.764 38.000 0.103 0.000 1.073 3 I HN 0.452 nan 8.210 nan 0.000 0.424 4 N N -0.824 117.932 118.700 0.092 0.000 2.104 4 N HA -0.198 4.549 4.740 0.011 0.000 0.190 4 N C 1.969 177.538 175.510 0.099 0.000 1.024 4 N CA 1.373 54.470 53.050 0.078 0.000 0.853 4 N CB -0.224 38.295 38.487 0.054 0.000 1.008 4 N HN 0.270 nan 8.380 nan 0.000 0.424 5 V N 0.627 120.606 119.914 0.108 0.000 2.427 5 V HA -0.151 3.976 4.120 0.011 0.000 0.248 5 V C 2.032 178.239 176.094 0.188 0.000 1.051 5 V CA 1.234 63.607 62.300 0.121 0.000 1.048 5 V CB -0.121 31.761 31.823 0.099 0.000 0.666 5 V HN 0.110 nan 8.190 nan 0.000 0.456 6 V N 0.830 120.886 119.914 0.237 0.000 2.287 6 V HA -0.248 3.878 4.120 0.011 0.000 0.248 6 V C 2.331 178.671 176.094 0.409 0.000 1.053 6 V CA 2.412 64.943 62.300 0.385 0.000 1.027 6 V CB -0.964 31.102 31.823 0.404 0.000 0.646 6 V HN 0.591 nan 8.190 nan 0.000 0.447 7 N N 0.431 119.295 118.700 0.273 0.000 2.272 7 N HA -0.107 4.640 4.740 0.011 0.000 0.185 7 N C 1.609 177.173 175.510 0.091 0.000 1.014 7 N CA 1.514 54.646 53.050 0.137 0.000 0.870 7 N CB -0.334 38.179 38.487 0.043 0.000 0.975 7 N HN 0.537 nan 8.380 nan 0.000 0.433 8 A N 0.276 123.180 122.820 0.140 0.000 2.178 8 A HA 0.158 4.485 4.320 0.011 0.000 0.211 8 A C 0.850 178.551 177.584 0.194 0.000 1.157 8 A CA -0.175 51.935 52.037 0.123 0.000 0.780 8 A CB -0.155 18.901 19.000 0.093 0.000 0.828 8 A HN 0.151 nan 8.150 nan 0.000 0.476 9 L N 0.919 122.321 121.223 0.298 0.000 2.490 9 L HA 0.246 4.593 4.340 0.011 0.000 0.274 9 L C 1.033 178.166 176.870 0.438 0.000 1.201 9 L CA -0.440 54.611 54.840 0.352 0.000 0.869 9 L CB 0.381 42.733 42.059 0.489 0.000 1.123 9 L HN 0.327 nan 8.230 nan 0.000 0.484 10 A N 3.349 126.310 122.820 0.235 0.000 2.466 10 A HA 0.028 4.355 4.320 0.011 0.000 0.238 10 A C 0.828 178.348 177.584 -0.108 0.000 1.074 10 A CA 0.034 52.125 52.037 0.089 0.000 0.774 10 A CB -0.042 18.878 19.000 -0.133 0.000 1.015 10 A HN 0.829 nan 8.150 nan 0.000 0.498 11 Y N -0.551 119.367 120.300 -0.636 0.000 2.256 11 Y HA -0.181 4.377 4.550 0.014 0.000 0.288 11 Y C 1.614 177.234 175.900 -0.467 0.000 1.155 11 Y CA 1.749 59.055 58.100 -1.323 0.000 1.203 11 Y CB -0.544 36.695 38.460 -2.035 0.000 0.980 11 Y HN 0.756 nan 8.280 nan 0.000 0.530 12 E N 0.569 120.437 120.200 -0.554 0.000 2.153 12 E HA -0.172 4.185 4.350 0.011 0.000 0.194 12 E C 1.486 178.037 176.600 -0.081 0.000 0.988 12 E CA 1.326 57.589 56.400 -0.227 0.000 0.811 12 E CB -0.109 29.404 29.700 -0.311 0.000 0.746 12 E HN 0.603 nan 8.360 nan 0.000 0.466 13 D N -0.116 120.250 120.400 -0.056 0.000 2.183 13 D HA -0.087 4.560 4.640 0.011 0.000 0.205 13 D C 1.622 177.987 176.300 0.108 0.000 0.962 13 D CA 0.457 54.468 54.000 0.018 0.000 0.849 13 D CB -0.225 40.597 40.800 0.037 0.000 0.978 13 D HN 0.086 nan 8.370 nan 0.000 0.488 14 F N 1.746 121.744 119.950 0.079 0.000 2.134 14 F HA -0.222 4.310 4.527 0.008 0.000 0.299 14 F C 2.184 178.115 175.800 0.218 0.000 1.097 14 F CA 1.092 59.256 58.000 0.273 0.000 1.264 14 F CB -0.073 39.168 39.000 0.403 0.000 1.001 14 F HN -0.242 nan 8.300 nan 0.000 0.479 15 V N 0.092 120.161 119.914 0.259 0.000 2.343 15 V HA -0.295 3.832 4.120 0.011 0.000 0.247 15 V C 2.341 178.438 176.094 0.005 0.000 1.051 15 V CA 2.135 64.516 62.300 0.134 0.000 1.036 15 V CB -0.677 31.212 31.823 0.111 0.000 0.654 15 V HN 0.196 nan 8.190 nan 0.000 0.451 16 K N -0.144 120.240 120.400 -0.026 0.000 2.032 16 K HA -0.181 4.145 4.320 0.011 0.000 0.209 16 K C 1.942 178.445 176.600 -0.162 0.000 1.048 16 K CA 1.522 57.763 56.287 -0.077 0.000 0.927 16 K CB -0.455 32.003 32.500 -0.071 0.000 0.712 16 K HN 0.328 nan 8.250 nan 0.000 0.441 17 L N -0.804 120.258 121.223 -0.268 0.000 2.044 17 L HA 0.045 4.392 4.340 0.011 0.000 0.205 17 L C 1.212 177.681 176.870 -0.669 0.000 1.075 17 L CA 1.750 56.266 54.840 -0.541 0.000 0.747 17 L CB -0.163 41.401 42.059 -0.825 0.000 0.903 17 L HN 0.129 nan 8.230 nan 0.000 0.435 18 F N -1.031 118.726 119.950 -0.322 0.000 2.678 18 F HA 0.362 4.898 4.527 0.015 0.000 0.305 18 F C 2.153 177.832 175.800 -0.201 0.000 1.090 18 F CA 0.256 58.053 58.000 -0.338 0.000 1.272 18 F CB -0.691 37.929 39.000 -0.634 0.000 1.060 18 F HN 0.053 nan 8.300 nan 0.000 0.576 19 G N -0.205 108.584 108.800 -0.019 0.000 2.535 19 G HA2 -0.264 3.703 3.960 0.011 0.000 0.218 19 G HA3 -0.264 3.703 3.960 0.011 0.000 0.218 19 G C 1.277 176.169 174.900 -0.012 0.000 1.122 19 G CA 0.654 45.755 45.100 0.001 0.000 0.769 19 G HN 0.410 nan 8.290 nan 0.000 0.549 20 N N 0.085 118.768 118.700 -0.029 0.000 2.235 20 N HA 0.044 4.790 4.740 0.011 0.000 0.231 20 N C 2.038 177.532 175.510 -0.026 0.000 1.177 20 N CA 0.279 53.307 53.050 -0.037 0.000 0.874 20 N CB 0.745 39.202 38.487 -0.051 0.000 1.097 20 N HN 0.152 nan 8.380 nan 0.000 0.518 21 V N -1.521 118.395 119.914 0.002 0.000 2.759 21 V HA 0.080 4.207 4.120 0.011 0.000 0.256 21 V C 0.678 176.780 176.094 0.013 0.000 1.080 21 V CA 0.841 63.150 62.300 0.015 0.000 1.101 21 V CB -0.335 31.513 31.823 0.042 0.000 0.698 21 V HN -0.102 nan 8.190 nan 0.000 0.477 22 V N 1.684 121.602 119.914 0.007 0.000 2.378 22 V HA 0.420 4.546 4.120 0.011 0.000 0.288 22 V C 0.012 176.066 176.094 -0.066 0.000 1.016 22 V CA -0.718 61.590 62.300 0.013 0.000 0.840 22 V CB 1.067 32.923 31.823 0.054 0.000 0.994 22 V HN 0.523 nan 8.190 nan 0.000 0.431 23 E N 5.487 125.570 120.200 -0.196 0.000 2.729 23 E HA -0.059 4.298 4.350 0.011 0.000 0.246 23 E C 0.681 177.135 176.600 -0.243 0.000 0.984 23 E CA 0.667 56.873 56.400 -0.323 0.000 0.951 23 E CB -0.141 29.124 29.700 -0.725 0.000 0.914 23 E HN 0.585 nan 8.360 nan 0.000 0.509 24 K N 2.321 122.642 120.400 -0.133 0.000 3.088 24 K HA -0.220 4.107 4.320 0.011 0.000 0.273 24 K C -0.739 175.838 176.600 -0.039 0.000 1.111 24 K CA 0.861 57.103 56.287 -0.074 0.000 0.803 24 K CB -2.372 30.085 32.500 -0.071 0.000 1.226 24 K HN 0.486 nan 8.250 nan 0.000 0.485 25 C N 0.699 119.981 119.300 -0.030 0.000 3.276 25 C HA 0.160 4.626 4.460 0.011 0.000 0.226 25 C C -0.623 174.375 174.990 0.013 0.000 1.502 25 C CA -1.121 57.903 59.018 0.010 0.000 1.488 25 C CB 0.176 27.936 27.740 0.035 0.000 2.014 25 C HN 0.319 nan 8.230 nan 0.000 0.492 26 P HA -0.144 nan 4.420 nan 0.000 0.222 26 P C 1.641 178.950 177.300 0.016 0.000 1.147 26 P CA 0.897 64.006 63.100 0.015 0.000 0.790 26 P CB 0.244 31.950 31.700 0.010 0.000 0.780 27 L N -0.113 121.117 121.223 0.012 0.000 2.081 27 L HA -0.163 4.183 4.340 0.011 0.000 0.212 27 L C 2.369 179.180 176.870 -0.098 0.000 1.080 27 L CA 1.729 56.568 54.840 -0.003 0.000 0.754 27 L CB -1.277 40.814 42.059 0.053 0.000 0.893 27 L HN -0.163 nan 8.230 nan 0.000 0.433 28 I N -0.754 119.761 120.570 -0.091 0.000 2.202 28 I HA -0.281 3.896 4.170 0.011 0.000 0.242 28 I C 2.662 178.688 176.117 -0.153 0.000 1.091 28 I CA 1.406 62.559 61.300 -0.245 0.000 1.368 28 I CB -0.584 37.389 38.000 -0.045 0.000 1.058 28 I HN 0.494 nan 8.210 nan 0.000 0.410 29 S N 1.482 117.190 115.700 0.014 0.000 2.368 29 S HA -0.183 4.294 4.470 0.011 0.000 0.225 29 S C 2.282 177.066 174.600 0.306 0.000 1.030 29 S CA 0.978 59.292 58.200 0.190 0.000 0.999 29 S CB -0.660 62.640 63.200 0.167 0.000 0.844 29 S HN 0.388 nan 8.310 nan 0.000 0.459 30 A N 2.335 125.242 122.820 0.145 0.000 1.883 30 A HA 0.181 4.508 4.320 0.011 0.000 0.217 30 A C 2.601 180.218 177.584 0.054 0.000 1.186 30 A CA 2.167 54.260 52.037 0.094 0.000 0.624 30 A CB -1.622 17.377 19.000 -0.002 0.000 0.822 30 A HN 0.977 nan 8.150 nan 0.000 0.444 31 A N 0.659 123.434 122.820 -0.076 0.000 1.877 31 A HA -0.096 4.230 4.320 0.011 0.000 0.216 31 A C 2.131 179.737 177.584 0.036 0.000 1.186 31 A CA 1.603 53.567 52.037 -0.122 0.000 0.620 31 A CB -0.899 17.791 19.000 -0.517 0.000 0.822 31 A HN 1.036 nan 8.150 nan 0.000 0.443 32 I N -4.307 116.328 120.570 0.109 0.000 2.567 32 I HA -0.159 4.018 4.170 0.011 0.000 0.257 32 I C 2.208 178.562 176.117 0.394 0.000 1.184 32 I CA 1.386 62.915 61.300 0.381 0.000 1.451 32 I CB -0.419 37.771 38.000 0.317 0.000 1.089 32 I HN 0.511 nan 8.210 nan 0.000 0.441 33 W N 2.217 123.500 121.300 -0.029 0.000 2.364 33 W HA -0.168 4.496 4.660 0.006 0.000 0.281 33 W C 2.378 178.713 176.519 -0.307 0.000 1.219 33 W CA 1.704 58.853 57.345 -0.328 0.000 1.220 33 W CB -0.091 29.129 29.460 -0.401 0.000 1.127 33 W HN 0.066 nan 8.180 nan 0.000 0.556 34 S N -0.608 115.025 115.700 -0.111 0.000 2.440 34 S HA -0.221 4.256 4.470 0.011 0.000 0.238 34 S C 0.829 175.062 174.600 -0.611 0.000 1.010 34 S CA 1.229 59.183 58.200 -0.410 0.000 0.972 34 S CB -0.518 62.380 63.200 -0.503 0.000 0.774 34 S HN 0.408 nan 8.310 nan 0.000 0.501 35 Y N 1.664 121.787 120.300 -0.295 0.000 2.468 35 Y HA 0.223 4.780 4.550 0.012 0.000 0.268 35 Y C 1.019 176.526 175.900 -0.654 0.000 1.177 35 Y CA -0.625 57.281 58.100 -0.323 0.000 1.265 35 Y CB -0.259 38.134 38.460 -0.112 0.000 1.103 35 Y HN 0.196 nan 8.280 nan 0.000 0.522 36 R N 1.840 121.802 120.500 -0.896 0.000 2.734 36 R HA 0.217 4.563 4.340 0.011 0.000 0.266 36 R C -2.472 173.457 176.300 -0.618 0.000 1.044 36 R CA -1.427 54.002 56.100 -1.119 0.000 1.128 36 R CB -0.690 28.907 30.300 -1.173 0.000 1.010 36 R HN -0.044 nan 8.270 nan 0.000 0.461 37 P HA 0.087 nan 4.420 nan 0.000 0.275 37 P C -1.065 175.960 177.300 -0.459 0.000 1.228 37 P CA -0.221 62.615 63.100 -0.439 0.000 0.786 37 P CB 0.416 31.991 31.700 -0.209 0.000 0.927 38 F N 1.200 121.103 119.950 -0.078 0.000 2.410 38 F HA 0.278 4.807 4.527 0.003 0.000 0.348 38 F C 2.116 177.897 175.800 -0.032 0.000 1.106 38 F CA -0.403 57.568 58.000 -0.048 0.000 1.163 38 F CB 1.007 39.985 39.000 -0.037 0.000 1.129 38 F HN 0.338 nan 8.300 nan 0.000 0.516 39 K N 0.801 121.283 120.400 0.136 0.000 2.063 39 K HA -0.173 4.153 4.320 0.011 0.000 0.208 39 K C -0.329 176.320 176.600 0.081 0.000 1.048 39 K CA 2.027 58.359 56.287 0.074 0.000 0.928 39 K CB 0.014 32.543 32.500 0.047 0.000 0.713 39 K HN 0.934 nan 8.250 nan 0.000 0.442 40 D N -3.251 117.204 120.400 0.091 0.000 2.865 40 D HA -0.053 4.594 4.640 0.011 0.000 0.343 40 D C 0.337 176.637 176.300 0.001 0.000 1.372 40 D CA -0.694 53.337 54.000 0.050 0.000 0.862 40 D CB -0.041 40.777 40.800 0.031 0.000 1.425 40 D HN -0.128 nan 8.370 nan 0.000 0.501 41 L N 0.565 121.767 121.223 -0.035 0.000 2.046 41 L HA 0.118 4.464 4.340 0.011 0.000 0.208 41 L C 2.195 178.997 176.870 -0.113 0.000 1.077 41 L CA 2.721 57.494 54.840 -0.112 0.000 0.747 41 L CB -1.192 40.796 42.059 -0.118 0.000 0.896 41 L HN 0.660 nan 8.230 nan 0.000 0.432 42 A N -0.984 121.805 122.820 -0.052 0.000 1.940 42 A HA -0.274 4.052 4.320 0.011 0.000 0.219 42 A C 2.105 179.665 177.584 -0.040 0.000 1.176 42 A CA 1.874 53.889 52.037 -0.037 0.000 0.631 42 A CB -0.898 18.097 19.000 -0.008 0.000 0.814 42 A HN 0.550 nan 8.150 nan 0.000 0.446 43 D N 0.006 120.396 120.400 -0.017 0.000 2.117 43 D HA -0.121 4.526 4.640 0.011 0.000 0.197 43 D C 1.781 178.069 176.300 -0.020 0.000 0.987 43 D CA 1.295 55.310 54.000 0.024 0.000 0.829 43 D CB -0.251 40.616 40.800 0.112 0.000 0.961 43 D HN 0.490 nan 8.370 nan 0.000 0.460 44 I N 0.670 121.134 120.570 -0.176 0.000 2.163 44 I HA -0.237 3.940 4.170 0.011 0.000 0.243 44 I C 2.306 178.289 176.117 -0.224 0.000 1.085 44 I CA 1.218 62.270 61.300 -0.414 0.000 1.347 44 I CB -0.328 37.276 38.000 -0.659 0.000 1.044 44 I HN 0.106 nan 8.210 nan 0.000 0.408 45 E N 0.847 120.948 120.200 -0.165 0.000 2.153 45 E HA -0.193 4.164 4.350 0.011 0.000 0.194 45 E C 2.321 178.886 176.600 -0.059 0.000 0.988 45 E CA 1.237 57.576 56.400 -0.103 0.000 0.811 45 E CB -0.130 29.520 29.700 -0.083 0.000 0.746 45 E HN 0.528 nan 8.360 nan 0.000 0.466 46 A N 1.664 124.451 122.820 -0.054 0.000 1.898 46 A HA -0.148 4.179 4.320 0.011 0.000 0.216 46 A C 2.100 179.660 177.584 -0.040 0.000 1.181 46 A CA 0.938 52.950 52.037 -0.042 0.000 0.620 46 A CB -0.185 18.793 19.000 -0.037 0.000 0.819 46 A HN 0.010 nan 8.150 nan 0.000 0.442 47 R N -0.280 120.197 120.500 -0.039 0.000 2.075 47 R HA 0.010 4.356 4.340 0.011 0.000 0.232 47 R C 1.995 178.312 176.300 0.029 0.000 1.126 47 R CA 1.240 57.313 56.100 -0.045 0.000 0.963 47 R CB -0.882 29.433 30.300 0.025 0.000 0.858 47 R HN 0.647 nan 8.270 nan 0.000 0.435 48 I N 0.306 120.888 120.570 0.021 0.000 2.179 48 I HA -0.289 3.887 4.170 0.011 0.000 0.242 48 I C 2.590 178.774 176.117 0.111 0.000 1.088 48 I CA 1.419 62.758 61.300 0.065 0.000 1.357 48 I CB -0.367 37.637 38.000 0.006 0.000 1.051 48 I HN 0.137 nan 8.210 nan 0.000 0.409 49 S N 0.447 116.178 115.700 0.052 0.000 2.370 49 S HA -0.239 4.238 4.470 0.011 0.000 0.226 49 S C 1.892 176.537 174.600 0.075 0.000 1.033 49 S CA 1.790 60.020 58.200 0.050 0.000 1.011 49 S CB -0.229 62.971 63.200 -0.001 0.000 0.852 49 S HN 0.436 nan 8.310 nan 0.000 0.457 50 E N -0.482 119.749 120.200 0.051 0.000 2.106 50 E HA -0.074 4.282 4.350 0.011 0.000 0.192 50 E C 1.712 178.378 176.600 0.109 0.000 0.984 50 E CA 1.180 57.608 56.400 0.047 0.000 0.806 50 E CB -0.260 29.424 29.700 -0.027 0.000 0.750 50 E HN 0.646 nan 8.360 nan 0.000 0.458 51 F N 1.234 121.193 119.950 0.015 0.000 2.102 51 F HA -0.172 4.397 4.527 0.070 0.000 0.298 51 F C 1.945 177.778 175.800 0.056 0.000 1.105 51 F CA 1.361 59.392 58.000 0.051 0.000 1.239 51 F CB -0.055 38.992 39.000 0.078 0.000 0.991 51 F HN -0.083 nan 8.300 nan 0.000 0.474 52 I N -0.684 119.993 120.570 0.179 0.000 2.226 52 I HA -0.340 3.837 4.170 0.011 0.000 0.245 52 I C 2.550 178.657 176.117 -0.016 0.000 1.100 52 I CA 1.567 62.910 61.300 0.072 0.000 1.374 52 I CB -0.765 37.305 38.000 0.116 0.000 1.057 52 I HN 0.249 nan 8.210 nan 0.000 0.413 53 H N 0.473 119.510 119.070 -0.056 0.000 2.456 53 H HA -0.129 4.391 4.556 -0.060 0.000 0.296 53 H C 2.389 177.659 175.328 -0.095 0.000 1.079 53 H CA 1.714 57.723 56.048 -0.065 0.000 1.322 53 H CB 0.321 30.057 29.762 -0.043 0.000 1.388 53 H HN 0.365 nan 8.280 nan 0.000 0.538 54 S N 0.204 115.855 115.700 -0.082 0.000 2.522 54 S HA 0.039 4.515 4.470 0.011 0.000 0.227 54 S C 1.053 175.520 174.600 -0.221 0.000 0.986 54 S CA -0.232 57.879 58.200 -0.148 0.000 0.929 54 S CB -0.350 62.755 63.200 -0.159 0.000 0.769 54 S HN 0.184 nan 8.310 nan 0.000 0.529 55 L N 2.585 123.651 121.223 -0.262 0.000 2.452 55 L HA 0.360 4.706 4.340 0.011 0.000 0.267 55 L C -1.859 174.914 176.870 -0.161 0.000 1.188 55 L CA -2.173 52.534 54.840 -0.222 0.000 0.821 55 L CB -0.098 41.842 42.059 -0.198 0.000 1.102 55 L HN 0.132 nan 8.230 nan 0.000 0.470 56 P HA 0.025 nan 4.420 nan 0.000 0.271 56 P C -0.259 176.989 177.300 -0.086 0.000 1.233 56 P CA -0.348 62.699 63.100 -0.090 0.000 0.789 56 P CB 0.654 32.320 31.700 -0.058 0.000 0.951 57 D N 0.248 120.604 120.400 -0.073 0.000 2.172 57 D HA -0.171 4.476 4.640 0.011 0.000 0.196 57 D C 1.970 178.248 176.300 -0.038 0.000 0.999 57 D CA 2.127 56.091 54.000 -0.060 0.000 0.856 57 D CB -0.641 40.140 40.800 -0.031 0.000 0.934 57 D HN 0.479 nan 8.370 nan 0.000 0.453 58 S N -0.194 115.495 115.700 -0.018 0.000 2.382 58 S HA -0.103 4.374 4.470 0.011 0.000 0.228 58 S C 2.246 176.842 174.600 -0.007 0.000 1.027 58 S CA 1.392 59.595 58.200 0.004 0.000 0.991 58 S CB -0.895 62.312 63.200 0.011 0.000 0.823 58 S HN 0.282 nan 8.310 nan 0.000 0.469 59 G N 1.783 110.566 108.800 -0.029 0.000 2.418 59 G HA2 -0.123 3.843 3.960 0.011 0.000 0.217 59 G HA3 -0.123 3.843 3.960 0.011 0.000 0.217 59 G C 1.542 176.421 174.900 -0.035 0.000 1.158 59 G CA 0.771 45.855 45.100 -0.026 0.000 0.771 59 G HN 0.575 nan 8.290 nan 0.000 0.545 60 K N 0.420 120.777 120.400 -0.071 0.000 2.057 60 K HA -0.043 4.283 4.320 0.011 0.000 0.207 60 K C 2.468 178.973 176.600 -0.157 0.000 1.049 60 K CA 1.352 57.574 56.287 -0.107 0.000 0.931 60 K CB -0.138 32.281 32.500 -0.136 0.000 0.714 60 K HN 0.387 nan 8.250 nan 0.000 0.440 61 E N -0.021 120.095 120.200 -0.140 0.000 2.085 61 E HA -0.167 4.190 4.350 0.011 0.000 0.194 61 E C 2.206 178.790 176.600 -0.027 0.000 0.994 61 E CA 1.109 57.429 56.400 -0.134 0.000 0.801 61 E CB -0.246 29.485 29.700 0.052 0.000 0.743 61 E HN 0.466 nan 8.360 nan 0.000 0.453 62 G N 1.559 110.366 108.800 0.011 0.000 2.446 62 G HA2 -0.272 3.694 3.960 0.011 0.000 0.217 62 G HA3 -0.272 3.694 3.960 0.011 0.000 0.217 62 G C 1.617 176.550 174.900 0.055 0.000 1.168 62 G CA 0.839 45.965 45.100 0.045 0.000 0.771 62 G HN 0.128 nan 8.290 nan 0.000 0.551 63 I N 0.386 120.980 120.570 0.039 0.000 2.163 63 I HA -0.178 3.999 4.170 0.011 0.000 0.243 63 I C 2.762 178.975 176.117 0.160 0.000 1.085 63 I CA 0.766 62.120 61.300 0.090 0.000 1.347 63 I CB -0.214 37.830 38.000 0.074 0.000 1.044 63 I HN 0.144 nan 8.210 nan 0.000 0.408 64 L N 0.067 121.290 121.223 -0.001 0.000 2.042 64 L HA -0.213 4.133 4.340 0.011 0.000 0.210 64 L C 2.584 179.542 176.870 0.146 0.000 1.076 64 L CA 1.450 56.255 54.840 -0.059 0.000 0.749 64 L CB -0.555 41.302 42.059 -0.337 0.000 0.893 64 L HN 0.173 nan 8.230 nan 0.000 0.432 65 R N -1.225 119.364 120.500 0.147 0.000 2.285 65 R HA -0.081 4.265 4.340 0.011 0.000 0.213 65 R C 1.992 178.378 176.300 0.144 0.000 1.068 65 R CA 0.706 56.906 56.100 0.167 0.000 1.004 65 R CB -0.383 30.005 30.300 0.146 0.000 0.873 65 R HN 0.398 nan 8.270 nan 0.000 0.467 66 C N -0.418 118.974 119.300 0.154 0.000 2.618 66 C HA 0.108 4.574 4.460 0.011 0.000 0.264 66 C C 0.456 175.455 174.990 0.015 0.000 1.334 66 C CA -0.306 58.755 59.018 0.071 0.000 1.731 66 C CB -1.183 26.571 27.740 0.023 0.000 1.852 66 C HN 0.354 nan 8.230 nan 0.000 0.566 67 H N 1.350 120.433 119.070 0.022 0.000 2.487 67 H HA 0.352 4.913 4.556 0.009 0.000 0.333 67 H C -2.067 173.277 175.328 0.027 0.000 1.114 67 H CA -1.093 54.962 56.048 0.012 0.000 1.310 67 H CB 0.373 30.129 29.762 -0.011 0.000 1.462 67 H HN 0.170 nan 8.280 nan 0.000 0.516 68 P HA 0.095 nan 4.420 nan 0.000 0.281 68 P C -0.570 176.788 177.300 0.096 0.000 1.249 68 P CA -0.639 62.512 63.100 0.086 0.000 0.810 68 P CB 1.152 32.884 31.700 0.052 0.000 1.008 69 D N 0.880 121.331 120.400 0.085 0.000 2.414 69 D HA 0.118 4.765 4.640 0.011 0.000 0.242 69 D C 0.364 176.710 176.300 0.077 0.000 1.129 69 D CA 0.130 54.178 54.000 0.080 0.000 0.885 69 D CB 0.182 41.017 40.800 0.058 0.000 1.198 69 D HN 0.251 nan 8.370 nan 0.000 0.437 70 L N 1.861 123.137 121.223 0.087 0.000 2.534 70 L HA 0.119 4.465 4.340 0.011 0.000 0.271 70 L C 1.292 178.201 176.870 0.065 0.000 1.178 70 L CA 0.100 54.988 54.840 0.080 0.000 0.907 70 L CB -0.013 42.112 42.059 0.109 0.000 1.164 70 L HN 0.663 nan 8.230 nan 0.000 0.482 71 A N 2.372 125.229 122.820 0.062 0.000 3.021 71 A HA -0.148 4.179 4.320 0.011 0.000 0.257 71 A C 0.889 178.522 177.584 0.083 0.000 1.277 71 A CA 0.762 52.837 52.037 0.064 0.000 1.012 71 A CB -2.283 16.753 19.000 0.060 0.000 1.147 71 A HN 0.884 nan 8.150 nan 0.000 0.861 72 G N -1.570 107.281 108.800 0.086 0.000 2.531 72 G HA2 0.435 4.401 3.960 0.011 0.000 0.253 72 G HA3 0.435 4.401 3.960 0.011 0.000 0.253 72 G C 0.722 175.684 174.900 0.103 0.000 1.439 72 G CA 0.330 45.500 45.100 0.115 0.000 1.056 72 G HN 0.611 nan 8.290 nan 0.000 0.555 73 R N -0.746 119.823 120.500 0.115 0.000 2.103 73 R HA -0.124 4.223 4.340 0.011 0.000 0.242 73 R C 1.845 178.180 176.300 0.060 0.000 1.142 73 R CA 2.196 58.349 56.100 0.088 0.000 0.960 73 R CB -0.318 30.038 30.300 0.094 0.000 0.858 73 R HN 0.497 nan 8.270 nan 0.000 0.439 74 D N 0.396 120.830 120.400 0.056 0.000 2.123 74 D HA -0.148 4.498 4.640 0.011 0.000 0.200 74 D C 1.809 178.130 176.300 0.035 0.000 0.976 74 D CA 0.721 54.745 54.000 0.040 0.000 0.831 74 D CB -0.259 40.562 40.800 0.036 0.000 0.974 74 D HN 0.162 nan 8.370 nan 0.000 0.469 75 L N 0.913 122.160 121.223 0.041 0.000 1.990 75 L HA -0.242 4.105 4.340 0.011 0.000 0.213 75 L C 2.001 178.890 176.870 0.032 0.000 1.072 75 L CA 1.713 56.574 54.840 0.036 0.000 0.755 75 L CB -0.380 41.705 42.059 0.043 0.000 0.889 75 L HN -0.072 nan 8.230 nan 0.000 0.432 76 Q N -1.083 118.740 119.800 0.037 0.000 2.124 76 Q HA -0.160 4.187 4.340 0.011 0.000 0.202 76 Q C 2.443 178.457 176.000 0.023 0.000 0.977 76 Q CA 1.691 57.512 55.803 0.030 0.000 0.850 76 Q CB -0.662 28.096 28.738 0.033 0.000 0.901 76 Q HN 0.554 nan 8.270 nan 0.000 0.429 77 S N -0.868 114.847 115.700 0.024 0.000 2.562 77 S HA 0.174 4.651 4.470 0.011 0.000 0.221 77 S C 0.973 175.582 174.600 0.015 0.000 0.975 77 S CA 0.680 58.891 58.200 0.019 0.000 0.918 77 S CB -0.218 62.994 63.200 0.021 0.000 0.772 77 S HN 0.613 nan 8.310 nan 0.000 0.531 78 G N 1.526 110.335 108.800 0.016 0.000 2.221 78 G HA2 -0.248 3.718 3.960 0.011 0.000 0.265 78 G HA3 -0.248 3.718 3.960 0.011 0.000 0.265 78 G C 0.365 175.270 174.900 0.010 0.000 1.041 78 G CA 0.665 45.773 45.100 0.012 0.000 0.807 78 G HN 0.853 nan 8.290 nan 0.000 0.502 79 T N -2.306 112.255 114.554 0.012 0.000 3.296 79 T HA 0.630 4.987 4.350 0.011 0.000 0.285 79 T C 0.600 175.305 174.700 0.008 0.000 1.014 79 T CA -0.400 61.705 62.100 0.009 0.000 0.920 79 T CB 0.477 69.352 68.868 0.012 0.000 1.143 79 T HN 0.315 nan 8.240 nan 0.000 0.522 80 L N 2.989 124.216 121.223 0.008 0.000 2.453 80 L HA 0.466 4.813 4.340 0.011 0.000 0.261 80 L C 1.247 178.113 176.870 -0.006 0.000 1.179 80 L CA -0.387 54.455 54.840 0.004 0.000 0.813 80 L CB 0.170 42.235 42.059 0.008 0.000 1.110 80 L HN 0.352 nan 8.230 nan 0.000 0.466 81 T N -1.392 113.153 114.554 -0.015 0.000 2.855 81 T HA 0.131 4.488 4.350 0.011 0.000 0.314 81 T C -1.851 172.837 174.700 -0.019 0.000 1.077 81 T CA -1.108 60.978 62.100 -0.023 0.000 1.095 81 T CB 0.466 69.311 68.868 -0.038 0.000 0.987 81 T HN 0.448 nan 8.240 nan 0.000 0.546 82 P HA -0.094 nan 4.420 nan 0.000 0.216 82 P C 1.309 178.599 177.300 -0.017 0.000 1.153 82 P CA 1.152 64.240 63.100 -0.019 0.000 0.858 82 P CB 0.050 31.735 31.700 -0.026 0.000 0.789 83 E N -0.797 119.391 120.200 -0.021 0.000 2.051 83 E HA -0.116 4.241 4.350 0.011 0.000 0.192 83 E C 2.232 178.829 176.600 -0.006 0.000 0.991 83 E CA 1.400 57.791 56.400 -0.015 0.000 0.799 83 E CB -1.036 28.652 29.700 -0.021 0.000 0.748 83 E HN 0.092 nan 8.360 nan 0.000 0.449 84 S N 0.380 116.074 115.700 -0.010 0.000 2.370 84 S HA -0.253 4.224 4.470 0.011 0.000 0.226 84 S C 2.005 176.611 174.600 0.009 0.000 1.033 84 S CA 1.530 59.731 58.200 0.002 0.000 1.011 84 S CB -0.249 62.949 63.200 -0.004 0.000 0.852 84 S HN 0.220 nan 8.310 nan 0.000 0.457 85 Q N 1.411 121.214 119.800 0.005 0.000 2.050 85 Q HA -0.140 4.206 4.340 0.011 0.000 0.202 85 Q C 1.778 177.783 176.000 0.009 0.000 0.980 85 Q CA 1.897 57.705 55.803 0.008 0.000 0.840 85 Q CB -0.324 28.416 28.738 0.004 0.000 0.898 85 Q HN 0.599 nan 8.270 nan 0.000 0.424 86 E N -0.061 120.142 120.200 0.005 0.000 2.077 86 E HA -0.209 4.148 4.350 0.011 0.000 0.193 86 E C 2.046 178.652 176.600 0.010 0.000 0.989 86 E CA 1.352 57.755 56.400 0.006 0.000 0.800 86 E CB -0.062 29.639 29.700 0.002 0.000 0.746 86 E HN 0.496 nan 8.360 nan 0.000 0.452 87 E N 0.605 120.812 120.200 0.012 0.000 2.072 87 E HA -0.182 4.175 4.350 0.011 0.000 0.191 87 E C 2.162 178.774 176.600 0.021 0.000 0.985 87 E CA 0.965 57.375 56.400 0.016 0.000 0.801 87 E CB 0.081 29.792 29.700 0.019 0.000 0.750 87 E HN 0.262 nan 8.360 nan 0.000 0.452 88 Q N -0.022 119.792 119.800 0.023 0.000 2.137 88 Q HA -0.092 4.254 4.340 0.011 0.000 0.198 88 Q C 2.436 178.451 176.000 0.026 0.000 0.960 88 Q CA 1.369 57.190 55.803 0.029 0.000 0.847 88 Q CB 0.020 28.778 28.738 0.033 0.000 0.915 88 Q HN 0.244 nan 8.270 nan 0.000 0.448 89 S N 0.729 116.441 115.700 0.020 0.000 2.356 89 S HA -0.283 4.194 4.470 0.011 0.000 0.223 89 S C 2.008 176.618 174.600 0.017 0.000 1.032 89 S CA 1.407 59.618 58.200 0.018 0.000 1.005 89 S CB -0.353 62.855 63.200 0.013 0.000 0.867 89 S HN 0.346 nan 8.310 nan 0.000 0.449 90 Q N 1.187 120.997 119.800 0.016 0.000 2.170 90 Q HA 0.023 4.370 4.340 0.011 0.000 0.203 90 Q C 1.953 177.964 176.000 0.018 0.000 0.976 90 Q CA 1.334 57.145 55.803 0.014 0.000 0.858 90 Q CB -0.494 28.251 28.738 0.012 0.000 0.907 90 Q HN 0.779 nan 8.270 nan 0.000 0.433 91 A N -0.694 122.139 122.820 0.022 0.000 2.251 91 A HA 0.329 4.655 4.320 0.011 0.000 0.209 91 A C 1.286 178.888 177.584 0.030 0.000 1.187 91 A CA 0.674 52.727 52.037 0.028 0.000 0.823 91 A CB -0.244 18.777 19.000 0.034 0.000 0.846 91 A HN 0.584 nan 8.150 nan 0.000 0.486 92 G N -1.372 107.444 108.800 0.027 0.000 2.132 92 G HA2 -0.214 3.752 3.960 0.011 0.000 0.228 92 G HA3 -0.214 3.752 3.960 0.011 0.000 0.228 92 G C 0.583 175.502 174.900 0.031 0.000 1.000 92 G CA 0.417 45.533 45.100 0.027 0.000 0.693 92 G HN 0.231 nan 8.290 nan 0.000 0.515 93 M N 0.747 120.367 119.600 0.033 0.000 2.509 93 M HA 0.106 4.593 4.480 0.011 0.000 0.250 93 M C 2.248 178.568 176.300 0.034 0.000 1.132 93 M CA 1.774 57.096 55.300 0.037 0.000 1.080 93 M CB -0.594 32.030 32.600 0.041 0.000 1.408 93 M HN 0.541 nan 8.290 nan 0.000 0.484 94 T N -4.346 110.225 114.554 0.028 0.000 3.069 94 T HA 0.086 4.443 4.350 0.011 0.000 0.252 94 T C 1.219 175.932 174.700 0.022 0.000 1.053 94 T CA 0.410 62.525 62.100 0.024 0.000 0.964 94 T CB -0.057 68.823 68.868 0.020 0.000 1.005 94 T HN 0.173 nan 8.240 nan 0.000 0.532 95 T N 1.541 116.109 114.554 0.023 0.000 3.393 95 T HA 0.461 4.818 4.350 0.011 0.000 0.298 95 T C -0.121 174.593 174.700 0.023 0.000 1.004 95 T CA -0.511 61.601 62.100 0.020 0.000 0.956 95 T CB -0.552 68.326 68.868 0.017 0.000 1.182 95 T HN 0.309 nan 8.240 nan 0.000 0.497 96 L N 2.731 123.971 121.223 0.029 0.000 2.417 96 L HA 0.449 4.796 4.340 0.011 0.000 0.268 96 L C 0.683 177.571 176.870 0.029 0.000 1.158 96 L CA -0.915 53.946 54.840 0.033 0.000 0.819 96 L CB 0.579 42.665 42.059 0.045 0.000 1.112 96 L HN 0.402 nan 8.230 nan 0.000 0.458 97 D N -0.097 120.319 120.400 0.027 0.000 2.433 97 D HA 0.044 4.691 4.640 0.011 0.000 0.255 97 D C 1.022 177.337 176.300 0.025 0.000 1.226 97 D CA -0.568 53.445 54.000 0.021 0.000 1.015 97 D CB 0.645 41.454 40.800 0.015 0.000 1.091 97 D HN 0.364 nan 8.370 nan 0.000 0.527 98 S N -1.018 114.693 115.700 0.018 0.000 2.374 98 S HA -0.224 4.252 4.470 0.011 0.000 0.227 98 S C 1.950 176.566 174.600 0.025 0.000 1.037 98 S CA 1.626 59.836 58.200 0.016 0.000 1.024 98 S CB -0.889 62.315 63.200 0.007 0.000 0.861 98 S HN 0.579 nan 8.310 nan 0.000 0.456 99 A N 0.935 123.770 122.820 0.024 0.000 1.877 99 A HA -0.102 4.224 4.320 0.011 0.000 0.216 99 A C 1.985 179.608 177.584 0.066 0.000 1.186 99 A CA 1.676 53.730 52.037 0.029 0.000 0.620 99 A CB -0.752 18.252 19.000 0.007 0.000 0.822 99 A HN 0.682 nan 8.150 nan 0.000 0.443 100 E N -0.273 119.966 120.200 0.066 0.000 2.077 100 E HA -0.153 4.203 4.350 0.011 0.000 0.193 100 E C 1.909 178.580 176.600 0.118 0.000 0.989 100 E CA 1.239 57.702 56.400 0.105 0.000 0.800 100 E CB -0.325 29.420 29.700 0.075 0.000 0.746 100 E HN 0.687 nan 8.360 nan 0.000 0.452 101 I N 0.760 121.379 120.570 0.082 0.000 2.208 101 I HA -0.270 3.906 4.170 0.011 0.000 0.245 101 I C 2.324 178.505 176.117 0.106 0.000 1.097 101 I CA 0.887 62.235 61.300 0.080 0.000 1.363 101 I CB -0.239 37.792 38.000 0.052 0.000 1.051 101 I HN 0.012 nan 8.210 nan 0.000 0.413 102 V N 0.153 120.124 119.914 0.096 0.000 2.427 102 V HA -0.290 3.836 4.120 0.011 0.000 0.248 102 V C 2.472 178.678 176.094 0.188 0.000 1.051 102 V CA 2.063 64.427 62.300 0.107 0.000 1.048 102 V CB -0.861 30.998 31.823 0.060 0.000 0.666 102 V HN 0.459 nan 8.190 nan 0.000 0.456 103 H N -0.579 118.530 119.070 0.066 0.000 2.357 103 H HA -0.099 4.464 4.556 0.012 0.000 0.301 103 H C 2.190 177.552 175.328 0.055 0.000 1.082 103 H CA 1.695 57.775 56.048 0.054 0.000 1.342 103 H CB -0.073 29.706 29.762 0.027 0.000 1.389 103 H HN 0.113 nan 8.280 nan 0.000 0.511 104 M N -0.543 119.056 119.600 -0.001 0.000 2.080 104 M HA -0.199 4.288 4.480 0.011 0.000 0.260 104 M C 2.022 178.299 176.300 -0.039 0.000 1.068 104 M CA 1.477 56.732 55.300 -0.076 0.000 1.109 104 M CB -1.392 31.217 32.600 0.014 0.000 1.342 104 M HN 0.406 nan 8.290 nan 0.000 0.405 105 Y N 1.132 121.408 120.300 -0.040 0.000 2.114 105 Y HA -0.284 4.273 4.550 0.012 0.000 0.282 105 Y C 2.475 178.357 175.900 -0.029 0.000 1.165 105 Y CA 2.032 60.122 58.100 -0.016 0.000 1.148 105 Y CB -0.128 38.337 38.460 0.009 0.000 0.972 105 Y HN 0.198 nan 8.280 nan 0.000 0.504 106 R N -0.420 120.125 120.500 0.075 0.000 2.073 106 R HA -0.109 4.238 4.340 0.011 0.000 0.229 106 R C 2.321 178.567 176.300 -0.091 0.000 1.120 106 R CA 1.546 57.658 56.100 0.020 0.000 0.967 106 R CB -0.558 29.799 30.300 0.095 0.000 0.862 106 R HN 0.375 nan 8.270 nan 0.000 0.436 107 L N 1.021 122.138 121.223 -0.176 0.000 2.046 107 L HA -0.184 4.162 4.340 0.011 0.000 0.208 107 L C 2.078 178.861 176.870 -0.145 0.000 1.077 107 L CA 1.064 55.789 54.840 -0.191 0.000 0.747 107 L CB -0.471 41.396 42.059 -0.320 0.000 0.896 107 L HN 0.226 nan 8.230 nan 0.000 0.432 108 N N -0.673 117.921 118.700 -0.176 0.000 2.120 108 N HA -0.189 4.557 4.740 0.011 0.000 0.188 108 N C 2.066 177.519 175.510 -0.095 0.000 1.024 108 N CA 1.558 54.535 53.050 -0.121 0.000 0.852 108 N CB -0.226 38.173 38.487 -0.148 0.000 1.003 108 N HN 0.147 nan 8.380 nan 0.000 0.424 109 S N 0.925 116.491 115.700 -0.222 0.000 2.359 109 S HA -0.133 4.344 4.470 0.011 0.000 0.224 109 S C 1.670 176.226 174.600 -0.073 0.000 1.035 109 S CA 1.198 59.285 58.200 -0.189 0.000 1.018 109 S CB -0.076 62.989 63.200 -0.223 0.000 0.876 109 S HN 0.339 nan 8.310 nan 0.000 0.448 110 E N -0.871 119.299 120.200 -0.051 0.000 2.051 110 E HA -0.189 4.167 4.350 0.011 0.000 0.192 110 E C 1.888 178.469 176.600 -0.031 0.000 0.991 110 E CA 1.529 57.903 56.400 -0.044 0.000 0.799 110 E CB -0.343 29.336 29.700 -0.036 0.000 0.748 110 E HN 0.750 nan 8.360 nan 0.000 0.449 111 Y N 2.527 122.788 120.300 -0.065 0.000 2.114 111 Y HA -0.272 4.283 4.550 0.009 0.000 0.284 111 Y C 2.462 178.379 175.900 0.029 0.000 1.143 111 Y CA 2.329 60.457 58.100 0.048 0.000 1.135 111 Y CB -0.013 38.518 38.460 0.118 0.000 0.980 111 Y HN -0.104 nan 8.280 nan 0.000 0.499 112 K N -0.263 120.281 120.400 0.240 0.000 2.148 112 K HA -0.224 4.102 4.320 0.011 0.000 0.204 112 K C 1.856 178.413 176.600 -0.072 0.000 1.050 112 K CA 1.709 58.065 56.287 0.114 0.000 0.942 112 K CB -0.314 32.263 32.500 0.129 0.000 0.724 112 K HN 0.271 nan 8.250 nan 0.000 0.446 113 E N 1.840 121.981 120.200 -0.100 0.000 2.110 113 E HA -0.178 4.179 4.350 0.011 0.000 0.193 113 E C 2.158 178.611 176.600 -0.246 0.000 0.988 113 E CA 1.324 57.641 56.400 -0.138 0.000 0.804 113 E CB -0.050 29.583 29.700 -0.111 0.000 0.745 113 E HN 0.429 nan 8.360 nan 0.000 0.458 114 R N -1.400 118.863 120.500 -0.394 0.000 2.062 114 R HA -0.062 4.285 4.340 0.011 0.000 0.229 114 R C 1.555 177.383 176.300 -0.787 0.000 1.128 114 R CA 1.613 57.314 56.100 -0.665 0.000 0.960 114 R CB -0.257 29.429 30.300 -1.023 0.000 0.855 114 R HN 0.232 nan 8.270 nan 0.000 0.432 115 F N -0.831 118.778 119.950 -0.569 0.000 2.656 115 F HA 0.362 4.897 4.527 0.012 0.000 0.291 115 F C 1.480 176.785 175.800 -0.824 0.000 1.122 115 F CA 0.638 58.138 58.000 -0.833 0.000 1.427 115 F CB 0.568 38.725 39.000 -1.405 0.000 1.125 115 F HN 0.337 nan 8.300 nan 0.000 0.583 116 G N 0.959 109.545 108.800 -0.355 0.000 2.147 116 G HA2 -0.288 3.678 3.960 0.011 0.000 0.244 116 G HA3 -0.288 3.678 3.960 0.011 0.000 0.244 116 G C -0.046 174.871 174.900 0.028 0.000 1.005 116 G CA 0.401 45.422 45.100 -0.132 0.000 0.713 116 G HN 0.469 nan 8.290 nan 0.000 0.515 117 F N -3.309 116.754 119.950 0.188 0.000 2.741 117 F HA 0.783 5.321 4.527 0.018 0.000 0.313 117 F C -2.930 173.040 175.800 0.285 0.000 1.153 117 F CA -2.963 55.147 58.000 0.184 0.000 0.931 117 F CB 0.421 39.503 39.000 0.136 0.000 1.335 117 F HN -0.041 nan 8.300 nan 0.000 0.460 118 P HA 0.141 nan 4.420 nan 0.000 0.274 118 P C -0.907 176.568 177.300 0.291 0.000 1.231 118 P CA -0.056 63.244 63.100 0.332 0.000 0.790 118 P CB 0.444 32.263 31.700 0.199 0.000 0.951 119 F N 3.338 123.156 119.950 -0.221 0.000 2.541 119 F HA 0.243 4.778 4.527 0.014 0.000 0.378 119 F C -0.685 174.935 175.800 -0.300 0.000 1.068 119 F CA 0.238 57.812 58.000 -0.711 0.000 1.199 119 F CB 0.140 38.575 39.000 -0.942 0.000 1.091 119 F HN -0.046 nan 8.300 nan 0.000 0.555 120 V N 8.874 128.237 119.914 -0.919 0.000 2.487 120 V HA 0.507 4.633 4.120 0.011 0.000 0.298 120 V C -0.382 175.177 176.094 -0.892 0.000 1.028 120 V CA -0.890 60.976 62.300 -0.723 0.000 0.860 120 V CB 1.589 33.089 31.823 -0.540 0.000 0.991 120 V HN 0.794 nan 8.190 nan 0.000 0.427 121 I N 3.455 123.639 120.570 -0.644 0.000 2.802 121 I HA 0.416 4.592 4.170 0.011 0.000 0.298 121 I C -0.318 175.684 176.117 -0.192 0.000 1.176 121 I CA -0.552 60.495 61.300 -0.423 0.000 1.025 121 I CB 1.901 39.675 38.000 -0.376 0.000 1.243 121 I HN 0.764 nan 8.210 nan 0.000 0.424 122 C N 6.793 126.020 119.300 -0.123 0.000 2.693 122 C HA 0.332 4.798 4.460 0.011 0.000 0.393 122 C C 1.628 176.601 174.990 -0.028 0.000 1.348 122 C CA 0.301 59.283 59.018 -0.059 0.000 1.508 122 C CB -0.869 26.846 27.740 -0.040 0.000 2.295 122 C HN 0.841 nan 8.230 nan 0.000 0.605 123 A N 5.576 128.388 122.820 -0.014 0.000 2.067 123 A HA -0.003 4.323 4.320 0.011 0.000 0.217 123 A C 2.365 179.957 177.584 0.012 0.000 1.156 123 A CA 0.800 52.842 52.037 0.008 0.000 0.683 123 A CB -0.239 18.771 19.000 0.017 0.000 0.808 123 A HN 0.892 nan 8.150 nan 0.000 0.455 124 R N -0.624 119.881 120.500 0.008 0.000 2.299 124 R HA 0.192 4.539 4.340 0.011 0.000 0.197 124 R C 0.583 176.886 176.300 0.005 0.000 0.971 124 R CA 0.419 56.524 56.100 0.008 0.000 1.030 124 R CB -0.079 30.226 30.300 0.009 0.000 0.932 124 R HN 0.481 nan 8.270 nan 0.000 0.477 125 L N -0.152 121.073 121.223 0.004 0.000 2.808 125 L HA 0.215 4.562 4.340 0.011 0.000 0.246 125 L C -0.719 176.157 176.870 0.010 0.000 1.153 125 L CA -0.006 54.836 54.840 0.003 0.000 0.956 125 L CB 0.165 42.223 42.059 -0.003 0.000 1.270 125 L HN 0.017 nan 8.230 nan 0.000 0.528 126 N N 0.290 119.000 118.700 0.017 0.000 2.287 126 N HA 0.240 4.987 4.740 0.011 0.000 0.289 126 N C -0.937 174.592 175.510 0.030 0.000 1.066 126 N CA -0.724 52.343 53.050 0.027 0.000 0.841 126 N CB 1.322 39.834 38.487 0.041 0.000 1.599 126 N HN 0.007 nan 8.380 nan 0.000 0.476 127 N N 0.037 118.755 118.700 0.030 0.000 2.458 127 N HA 0.264 5.011 4.740 0.011 0.000 0.271 127 N C 0.849 176.382 175.510 0.037 0.000 1.210 127 N CA -0.742 52.327 53.050 0.030 0.000 0.978 127 N CB 0.942 39.444 38.487 0.024 0.000 1.206 127 N HN 0.533 nan 8.380 nan 0.000 0.536 128 K N 0.054 120.476 120.400 0.036 0.000 2.067 128 K HA -0.380 3.947 4.320 0.011 0.000 0.226 128 K C 1.692 178.316 176.600 0.040 0.000 1.046 128 K CA 3.034 59.344 56.287 0.039 0.000 0.967 128 K CB -0.958 31.564 32.500 0.036 0.000 0.749 128 K HN 0.673 nan 8.250 nan 0.000 0.456 129 A N 0.751 123.593 122.820 0.036 0.000 1.902 129 A HA -0.206 4.121 4.320 0.011 0.000 0.217 129 A C 1.820 179.425 177.584 0.035 0.000 1.181 129 A CA 2.112 54.170 52.037 0.035 0.000 0.623 129 A CB -0.726 18.291 19.000 0.029 0.000 0.818 129 A HN 0.561 nan 8.150 nan 0.000 0.443 130 D N 0.071 120.493 120.400 0.038 0.000 2.123 130 D HA -0.143 4.503 4.640 0.011 0.000 0.196 130 D C 1.842 178.178 176.300 0.059 0.000 0.992 130 D CA 1.196 55.222 54.000 0.044 0.000 0.833 130 D CB -0.351 40.475 40.800 0.044 0.000 0.954 130 D HN 0.539 nan 8.370 nan 0.000 0.455 131 I N 0.455 121.063 120.570 0.064 0.000 2.179 131 I HA -0.230 3.946 4.170 0.011 0.000 0.242 131 I C 2.425 178.537 176.117 -0.010 0.000 1.088 131 I CA 0.628 61.983 61.300 0.092 0.000 1.357 131 I CB -0.106 37.954 38.000 0.100 0.000 1.051 131 I HN -0.112 nan 8.210 nan 0.000 0.409 132 V N 0.830 120.727 119.914 -0.029 0.000 2.332 132 V HA -0.306 3.821 4.120 0.011 0.000 0.248 132 V C 2.601 178.664 176.094 -0.052 0.000 1.055 132 V CA 2.023 64.281 62.300 -0.070 0.000 1.038 132 V CB -0.842 30.984 31.823 0.005 0.000 0.651 132 V HN 0.433 nan 8.190 nan 0.000 0.450 133 R N -0.481 120.019 120.500 -0.001 0.000 2.096 133 R HA -0.178 4.169 4.340 0.011 0.000 0.235 133 R C 2.422 178.738 176.300 0.025 0.000 1.127 133 R CA 1.392 57.502 56.100 0.017 0.000 0.968 133 R CB -0.141 30.178 30.300 0.031 0.000 0.861 133 R HN 0.441 nan 8.270 nan 0.000 0.440 134 Q N 0.567 120.397 119.800 0.049 0.000 2.050 134 Q HA -0.154 4.192 4.340 0.011 0.000 0.202 134 Q C 2.068 178.124 176.000 0.092 0.000 0.980 134 Q CA 0.923 56.800 55.803 0.124 0.000 0.840 134 Q CB -0.475 28.414 28.738 0.252 0.000 0.898 134 Q HN 0.254 nan 8.270 nan 0.000 0.424 135 L N 0.765 121.875 121.223 -0.189 0.000 1.989 135 L HA -0.155 4.192 4.340 0.011 0.000 0.211 135 L C 2.132 178.949 176.870 -0.087 0.000 1.071 135 L CA 1.914 56.468 54.840 -0.477 0.000 0.749 135 L CB -1.180 40.405 42.059 -0.790 0.000 0.890 135 L HN 0.102 nan 8.230 nan 0.000 0.431 136 S N -0.566 115.100 115.700 -0.057 0.000 2.383 136 S HA -0.127 4.350 4.470 0.011 0.000 0.227 136 S C 1.693 176.329 174.600 0.059 0.000 1.026 136 S CA 0.998 59.203 58.200 0.009 0.000 0.981 136 S CB -0.198 63.006 63.200 0.006 0.000 0.818 136 S HN 0.459 nan 8.310 nan 0.000 0.472 137 E N 1.605 121.847 120.200 0.071 0.000 2.046 137 E HA -0.007 4.350 4.350 0.011 0.000 0.190 137 E C 2.171 178.853 176.600 0.136 0.000 0.982 137 E CA 0.852 57.306 56.400 0.090 0.000 0.800 137 E CB -0.306 29.442 29.700 0.080 0.000 0.756 137 E HN 0.451 nan 8.360 nan 0.000 0.449 138 R N 0.360 120.975 120.500 0.192 0.000 2.148 138 R HA -0.050 4.297 4.340 0.011 0.000 0.227 138 R C 2.284 178.801 176.300 0.361 0.000 1.103 138 R CA 0.285 56.542 56.100 0.262 0.000 0.983 138 R CB -0.321 30.189 30.300 0.350 0.000 0.874 138 R HN 0.041 nan 8.270 nan 0.000 0.451 139 L N 1.733 123.167 121.223 0.352 0.000 2.189 139 L HA -0.217 4.130 4.340 0.011 0.000 0.214 139 L C 1.377 178.361 176.870 0.189 0.000 1.097 139 L CA 1.816 56.840 54.840 0.307 0.000 0.764 139 L CB -0.139 42.013 42.059 0.154 0.000 0.900 139 L HN 0.053 nan 8.230 nan 0.000 0.436 140 K N -0.930 119.569 120.400 0.163 0.000 2.366 140 K HA 0.010 4.337 4.320 0.011 0.000 0.198 140 K C 0.485 177.167 176.600 0.137 0.000 1.044 140 K CA -0.139 56.211 56.287 0.105 0.000 0.973 140 K CB -0.271 32.274 32.500 0.076 0.000 0.767 140 K HN 0.310 nan 8.250 nan 0.000 0.475 141 N N 2.169 121.004 118.700 0.225 0.000 2.453 141 N HA 0.036 4.782 4.740 0.011 0.000 0.253 141 N C 0.054 175.712 175.510 0.247 0.000 1.252 141 N CA 0.236 53.407 53.050 0.202 0.000 0.917 141 N CB 0.513 39.097 38.487 0.160 0.000 1.117 141 N HN 0.035 nan 8.380 nan 0.000 0.442 142 R N 0.655 121.252 120.500 0.163 0.000 2.679 142 R HA 0.096 4.442 4.340 0.011 0.000 0.269 142 R C 1.427 177.876 176.300 0.249 0.000 1.076 142 R CA -0.373 55.819 56.100 0.155 0.000 1.160 142 R CB 0.781 31.134 30.300 0.088 0.000 1.054 142 R HN 0.570 nan 8.270 nan 0.000 0.507 143 R N 0.552 121.197 120.500 0.243 0.000 2.075 143 R HA -0.142 4.204 4.340 0.011 0.000 0.232 143 R C 1.935 178.354 176.300 0.199 0.000 1.126 143 R CA 2.279 58.566 56.100 0.312 0.000 0.963 143 R CB -0.428 30.002 30.300 0.216 0.000 0.858 143 R HN 0.898 nan 8.270 nan 0.000 0.435 144 T N -1.365 113.265 114.554 0.126 0.000 2.665 144 T HA -0.164 4.192 4.350 0.011 0.000 0.268 144 T C 1.999 176.738 174.700 0.065 0.000 1.035 144 T CA 1.338 63.487 62.100 0.082 0.000 1.151 144 T CB -0.620 68.280 68.868 0.054 0.000 0.862 144 T HN 0.336 nan 8.240 nan 0.000 0.438 145 A N 1.610 124.470 122.820 0.066 0.000 1.898 145 A HA -0.004 4.322 4.320 0.011 0.000 0.216 145 A C 2.318 179.915 177.584 0.022 0.000 1.181 145 A CA 1.838 53.901 52.037 0.043 0.000 0.620 145 A CB -0.841 18.188 19.000 0.049 0.000 0.819 145 A HN 0.545 nan 8.150 nan 0.000 0.442 146 E N -0.197 120.012 120.200 0.015 0.000 2.110 146 E HA -0.171 4.185 4.350 0.011 0.000 0.193 146 E C 1.753 178.340 176.600 -0.021 0.000 0.988 146 E CA 1.175 57.523 56.400 -0.087 0.000 0.804 146 E CB -0.399 29.011 29.700 -0.483 0.000 0.745 146 E HN 0.413 nan 8.360 nan 0.000 0.458 147 L N 1.026 122.279 121.223 0.051 0.000 1.989 147 L HA -0.178 4.169 4.340 0.011 0.000 0.211 147 L C 2.271 179.073 176.870 -0.113 0.000 1.071 147 L CA 2.520 57.320 54.840 -0.067 0.000 0.749 147 L CB -0.954 41.095 42.059 -0.017 0.000 0.890 147 L HN 0.214 nan 8.230 nan 0.000 0.431 148 E N -0.960 119.209 120.200 -0.051 0.000 2.038 148 E HA -0.289 4.067 4.350 0.011 0.000 0.195 148 E C 2.403 178.972 176.600 -0.052 0.000 1.000 148 E CA 1.962 58.337 56.400 -0.041 0.000 0.803 148 E CB -0.923 28.772 29.700 -0.008 0.000 0.750 148 E HN 0.647 nan 8.360 nan 0.000 0.448 149 C N 0.182 119.455 119.300 -0.045 0.000 2.398 149 C HA -0.117 4.350 4.460 0.011 0.000 0.276 149 C C 2.825 177.758 174.990 -0.096 0.000 1.222 149 C CA 1.748 60.735 59.018 -0.051 0.000 1.746 149 C CB -1.455 26.268 27.740 -0.028 0.000 2.039 149 C HN 0.601 nan 8.230 nan 0.000 0.470 150 A N 0.202 122.944 122.820 -0.131 0.000 1.930 150 A HA -0.005 4.321 4.320 0.011 0.000 0.217 150 A C 2.116 179.566 177.584 -0.224 0.000 1.175 150 A CA 1.710 53.623 52.037 -0.207 0.000 0.627 150 A CB -0.562 18.286 19.000 -0.254 0.000 0.815 150 A HN 0.580 nan 8.150 nan 0.000 0.443 151 I N 0.113 120.569 120.570 -0.190 0.000 2.315 151 I HA -0.136 4.041 4.170 0.011 0.000 0.248 151 I C 2.276 178.335 176.117 -0.096 0.000 1.117 151 I CA 1.152 62.363 61.300 -0.148 0.000 1.404 151 I CB -1.207 36.725 38.000 -0.113 0.000 1.071 151 I HN 0.323 nan 8.210 nan 0.000 0.419 152 E N 0.845 120.997 120.200 -0.079 0.000 2.085 152 E HA -0.210 4.146 4.350 0.011 0.000 0.194 152 E C 2.013 178.570 176.600 -0.072 0.000 0.994 152 E CA 1.017 57.383 56.400 -0.056 0.000 0.801 152 E CB -0.137 29.537 29.700 -0.043 0.000 0.743 152 E HN 0.467 nan 8.360 nan 0.000 0.453 153 E N 0.400 120.533 120.200 -0.112 0.000 2.077 153 E HA -0.100 4.256 4.350 0.011 0.000 0.193 153 E C 2.367 178.894 176.600 -0.122 0.000 0.989 153 E CA 0.520 56.842 56.400 -0.131 0.000 0.800 153 E CB -0.363 29.214 29.700 -0.204 0.000 0.746 153 E HN 0.109 nan 8.360 nan 0.000 0.452 154 V N 1.819 121.644 119.914 -0.148 0.000 2.392 154 V HA -0.258 3.869 4.120 0.011 0.000 0.249 154 V C 2.273 178.357 176.094 -0.017 0.000 1.059 154 V CA 1.792 64.035 62.300 -0.094 0.000 1.051 154 V CB -0.400 31.362 31.823 -0.102 0.000 0.658 154 V HN 0.227 nan 8.190 nan 0.000 0.455 155 K N -0.225 120.161 120.400 -0.025 0.000 2.155 155 K HA -0.122 4.204 4.320 0.011 0.000 0.203 155 K C 2.224 178.824 176.600 0.000 0.000 1.052 155 K CA 1.006 57.291 56.287 -0.003 0.000 0.948 155 K CB -0.145 32.353 32.500 -0.004 0.000 0.728 155 K HN 0.463 nan 8.250 nan 0.000 0.448 156 K N 0.887 121.280 120.400 -0.011 0.000 2.026 156 K HA -0.088 4.239 4.320 0.011 0.000 0.208 156 K C 2.115 178.722 176.600 0.013 0.000 1.048 156 K CA 1.242 57.529 56.287 -0.001 0.000 0.929 156 K CB -0.186 32.304 32.500 -0.018 0.000 0.713 156 K HN 0.079 nan 8.250 nan 0.000 0.439 157 I N 1.021 121.595 120.570 0.006 0.000 2.163 157 I HA -0.402 3.775 4.170 0.011 0.000 0.243 157 I C 2.849 178.989 176.117 0.038 0.000 1.085 157 I CA 0.998 62.313 61.300 0.026 0.000 1.347 157 I CB -0.465 37.562 38.000 0.045 0.000 1.044 157 I HN 0.373 nan 8.210 nan 0.000 0.408 158 C N 0.020 119.342 119.300 0.037 0.000 2.413 158 C HA -0.213 4.254 4.460 0.011 0.000 0.277 158 C C 3.365 178.366 174.990 0.018 0.000 1.228 158 C CA 1.815 60.850 59.018 0.027 0.000 1.731 158 C CB -0.838 26.915 27.740 0.022 0.000 2.042 158 C HN 0.584 nan 8.230 nan 0.000 0.468 159 S N -0.176 115.540 115.700 0.027 0.000 2.365 159 S HA -0.157 4.320 4.470 0.011 0.000 0.225 159 S C 1.766 176.446 174.600 0.133 0.000 1.039 159 S CA 2.111 60.342 58.200 0.052 0.000 1.033 159 S CB -0.419 62.833 63.200 0.088 0.000 0.887 159 S HN 0.698 nan 8.310 nan 0.000 0.447 160 L N 0.528 121.826 121.223 0.125 0.000 2.093 160 L HA -0.014 4.333 4.340 0.011 0.000 0.208 160 L C 2.887 179.815 176.870 0.097 0.000 1.085 160 L CA 1.067 55.988 54.840 0.135 0.000 0.755 160 L CB -0.469 41.633 42.059 0.071 0.000 0.904 160 L HN 0.258 nan 8.230 nan 0.000 0.435 161 R N 0.101 120.635 120.500 0.055 0.000 2.091 161 R HA -0.153 4.194 4.340 0.011 0.000 0.238 161 R C 2.307 178.626 176.300 0.032 0.000 1.136 161 R CA 1.264 57.385 56.100 0.034 0.000 0.959 161 R CB -0.426 29.886 30.300 0.021 0.000 0.856 161 R HN 0.320 nan 8.270 nan 0.000 0.437 162 L N -0.423 120.808 121.223 0.013 0.000 2.017 162 L HA -0.204 4.143 4.340 0.011 0.000 0.208 162 L C 2.485 179.326 176.870 -0.049 0.000 1.073 162 L CA 1.219 56.045 54.840 -0.022 0.000 0.745 162 L CB -0.552 41.424 42.059 -0.139 0.000 0.894 162 L HN 0.302 nan 8.230 nan 0.000 0.432 163 H N -1.053 118.031 119.070 0.024 0.000 2.421 163 H HA -0.093 4.470 4.556 0.012 0.000 0.298 163 H C 2.567 177.902 175.328 0.011 0.000 1.087 163 H CA 1.448 57.506 56.048 0.017 0.000 1.330 163 H CB 0.070 29.836 29.762 0.007 0.000 1.388 163 H HN 0.271 nan 8.280 nan 0.000 0.526 164 S N 0.222 115.992 115.700 0.116 0.000 2.383 164 S HA -0.055 4.421 4.470 0.011 0.000 0.227 164 S C 2.365 176.979 174.600 0.022 0.000 1.026 164 S CA 0.501 58.734 58.200 0.055 0.000 0.981 164 S CB -0.047 63.172 63.200 0.031 0.000 0.818 164 S HN 0.269 nan 8.310 nan 0.000 0.472 165 I N 1.074 121.648 120.570 0.008 0.000 2.252 165 I HA -0.090 4.087 4.170 0.011 0.000 0.245 165 I C 1.061 177.174 176.117 -0.006 0.000 1.102 165 I CA 0.377 61.656 61.300 -0.036 0.000 1.385 165 I CB -0.286 37.665 38.000 -0.081 0.000 1.064 165 I HN 0.078 nan 8.210 nan 0.000 0.414 166 V N 0.000 119.935 119.914 0.035 0.000 2.409 166 V HA 0.000 4.127 4.120 0.011 0.000 0.244 166 V CA 0.000 62.331 62.300 0.051 0.000 1.235 166 V CB 0.000 31.865 31.823 0.071 0.000 1.184 166 V HN 0.000 nan 8.190 nan 0.000 0.556