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 2o73_1_B 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 LHSI 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 54.042 54.000 0.070 0.000 0.868 2 D CB 0.000 40.836 40.800 0.060 0.000 0.688 3 I N 3.850 124.482 120.570 0.102 0.000 2.530 3 I HA -0.131 4.031 4.170 -0.012 0.000 0.257 3 I C 1.466 177.670 176.117 0.144 0.000 1.179 3 I CA 1.467 62.849 61.300 0.137 0.000 1.440 3 I CB -0.216 37.859 38.000 0.125 0.000 1.087 3 I HN 0.384 nan 8.210 nan 0.000 0.440 4 N N -1.003 117.761 118.700 0.107 0.000 2.216 4 N HA -0.132 4.600 4.740 -0.012 0.000 0.183 4 N C 1.942 177.516 175.510 0.107 0.000 1.017 4 N CA 1.227 54.332 53.050 0.091 0.000 0.861 4 N CB -0.249 38.276 38.487 0.063 0.000 0.986 4 N HN 0.309 nan 8.380 nan 0.000 0.428 5 V N 0.457 120.438 119.914 0.112 0.000 2.427 5 V HA -0.131 3.982 4.120 -0.012 0.000 0.248 5 V C 1.810 178.017 176.094 0.189 0.000 1.051 5 V CA 1.327 63.701 62.300 0.123 0.000 1.048 5 V CB -0.294 31.587 31.823 0.097 0.000 0.666 5 V HN 0.091 nan 8.190 nan 0.000 0.456 6 V N 1.255 121.312 119.914 0.237 0.000 2.295 6 V HA -0.225 3.888 4.120 -0.012 0.000 0.246 6 V C 2.444 178.780 176.094 0.404 0.000 1.049 6 V CA 2.537 65.064 62.300 0.378 0.000 1.024 6 V CB -1.043 31.019 31.823 0.399 0.000 0.648 6 V HN 0.608 nan 8.190 nan 0.000 0.447 7 N N 0.352 119.220 118.700 0.279 0.000 2.364 7 N HA -0.080 4.653 4.740 -0.012 0.000 0.183 7 N C 1.495 177.070 175.510 0.108 0.000 1.022 7 N CA 1.422 54.568 53.050 0.160 0.000 0.883 7 N CB -0.254 38.276 38.487 0.072 0.000 0.965 7 N HN 0.531 nan 8.380 nan 0.000 0.438 8 A N -0.256 122.655 122.820 0.153 0.000 2.275 8 A HA 0.157 4.470 4.320 -0.012 0.000 0.212 8 A C 0.442 178.146 177.584 0.200 0.000 1.201 8 A CA -0.259 51.858 52.037 0.133 0.000 0.843 8 A CB 0.092 19.151 19.000 0.098 0.000 0.873 8 A HN 0.032 nan 8.150 nan 0.000 0.492 9 L N 0.954 122.362 121.223 0.308 0.000 2.455 9 L HA 0.389 4.722 4.340 -0.012 0.000 0.272 9 L C 0.988 178.094 176.870 0.394 0.000 1.174 9 L CA -0.258 54.790 54.840 0.348 0.000 0.869 9 L CB 0.175 42.524 42.059 0.483 0.000 1.130 9 L HN 0.334 nan 8.230 nan 0.000 0.474 10 A N 4.414 127.343 122.820 0.182 0.000 2.507 10 A HA 0.028 4.341 4.320 -0.012 0.000 0.235 10 A C 0.980 178.435 177.584 -0.216 0.000 1.070 10 A CA 0.510 52.547 52.037 0.000 0.000 0.768 10 A CB -0.362 18.537 19.000 -0.168 0.000 1.011 10 A HN 0.844 nan 8.150 nan 0.000 0.502 11 Y N -0.519 119.348 120.300 -0.723 0.000 2.224 11 Y HA -0.162 4.383 4.550 -0.008 0.000 0.289 11 Y C 1.676 177.284 175.900 -0.488 0.000 1.146 11 Y CA 1.630 58.925 58.100 -1.342 0.000 1.182 11 Y CB -0.524 36.745 38.460 -1.984 0.000 0.983 11 Y HN 0.765 nan 8.280 nan 0.000 0.524 12 E N 0.715 120.574 120.200 -0.569 0.000 2.085 12 E HA -0.198 4.145 4.350 -0.012 0.000 0.194 12 E C 1.599 178.154 176.600 -0.074 0.000 0.994 12 E CA 1.553 57.820 56.400 -0.222 0.000 0.801 12 E CB -0.144 29.375 29.700 -0.301 0.000 0.743 12 E HN 0.587 nan 8.360 nan 0.000 0.453 13 D N -0.175 120.187 120.400 -0.062 0.000 2.162 13 D HA -0.106 4.527 4.640 -0.012 0.000 0.203 13 D C 1.645 178.024 176.300 0.131 0.000 0.967 13 D CA 0.498 54.513 54.000 0.025 0.000 0.840 13 D CB -0.285 40.537 40.800 0.037 0.000 0.972 13 D HN 0.083 nan 8.370 nan 0.000 0.482 14 F N 1.637 121.624 119.950 0.061 0.000 2.095 14 F HA -0.247 4.272 4.527 -0.014 0.000 0.298 14 F C 2.214 178.149 175.800 0.224 0.000 1.104 14 F CA 1.185 59.329 58.000 0.239 0.000 1.232 14 F CB -0.081 39.036 39.000 0.196 0.000 0.987 14 F HN -0.223 nan 8.300 nan 0.000 0.475 15 V N 0.254 120.324 119.914 0.259 0.000 2.427 15 V HA -0.280 3.833 4.120 -0.012 0.000 0.248 15 V C 2.326 178.444 176.094 0.041 0.000 1.051 15 V CA 1.985 64.374 62.300 0.148 0.000 1.048 15 V CB -0.664 31.226 31.823 0.112 0.000 0.666 15 V HN 0.262 nan 8.190 nan 0.000 0.456 16 K N -0.476 119.932 120.400 0.013 0.000 2.057 16 K HA -0.171 4.141 4.320 -0.012 0.000 0.207 16 K C 2.125 178.665 176.600 -0.100 0.000 1.049 16 K CA 1.429 57.693 56.287 -0.038 0.000 0.931 16 K CB -0.300 32.177 32.500 -0.039 0.000 0.714 16 K HN 0.257 nan 8.250 nan 0.000 0.440 17 L N -0.309 120.824 121.223 -0.150 0.000 2.027 17 L HA -0.081 4.252 4.340 -0.012 0.000 0.206 17 L C 1.442 178.006 176.870 -0.509 0.000 1.074 17 L CA 1.751 56.373 54.840 -0.364 0.000 0.745 17 L CB -0.070 41.694 42.059 -0.491 0.000 0.898 17 L HN 0.049 nan 8.230 nan 0.000 0.433 18 F N -1.440 118.326 119.950 -0.307 0.000 2.678 18 F HA 0.305 4.826 4.527 -0.011 0.000 0.305 18 F C 2.116 177.800 175.800 -0.192 0.000 1.090 18 F CA 0.343 58.147 58.000 -0.327 0.000 1.272 18 F CB -0.473 38.157 39.000 -0.616 0.000 1.060 18 F HN 0.043 nan 8.300 nan 0.000 0.576 19 G N -0.280 108.518 108.800 -0.003 0.000 2.498 19 G HA2 -0.251 3.702 3.960 -0.012 0.000 0.219 19 G HA3 -0.251 3.702 3.960 -0.012 0.000 0.219 19 G C 1.280 176.169 174.900 -0.018 0.000 1.119 19 G CA 0.572 45.674 45.100 0.004 0.000 0.766 19 G HN 0.385 nan 8.290 nan 0.000 0.552 20 N N 0.219 118.896 118.700 -0.039 0.000 2.235 20 N HA 0.033 4.766 4.740 -0.012 0.000 0.231 20 N C 2.130 177.618 175.510 -0.038 0.000 1.177 20 N CA 0.316 53.338 53.050 -0.047 0.000 0.874 20 N CB 0.723 39.174 38.487 -0.060 0.000 1.097 20 N HN 0.157 nan 8.380 nan 0.000 0.518 21 V N -1.394 118.513 119.914 -0.012 0.000 2.594 21 V HA 0.038 4.151 4.120 -0.012 0.000 0.253 21 V C 0.709 176.811 176.094 0.014 0.000 1.069 21 V CA 0.972 63.278 62.300 0.009 0.000 1.082 21 V CB -0.408 31.445 31.823 0.050 0.000 0.680 21 V HN -0.106 nan 8.190 nan 0.000 0.469 22 V N 1.593 121.510 119.914 0.005 0.000 2.357 22 V HA 0.415 4.528 4.120 -0.012 0.000 0.284 22 V C 0.036 176.088 176.094 -0.070 0.000 1.018 22 V CA -0.699 61.605 62.300 0.007 0.000 0.841 22 V CB 1.081 32.925 31.823 0.035 0.000 0.991 22 V HN 0.543 nan 8.190 nan 0.000 0.437 23 E N 5.255 125.347 120.200 -0.180 0.000 2.729 23 E HA -0.033 4.309 4.350 -0.012 0.000 0.246 23 E C 0.687 177.132 176.600 -0.258 0.000 0.984 23 E CA 0.661 56.871 56.400 -0.317 0.000 0.951 23 E CB -0.141 29.156 29.700 -0.671 0.000 0.914 23 E HN 0.585 nan 8.360 nan 0.000 0.509 24 K N 2.178 122.490 120.400 -0.147 0.000 3.130 24 K HA -0.223 4.090 4.320 -0.012 0.000 0.282 24 K C -0.746 175.819 176.600 -0.058 0.000 1.145 24 K CA 0.880 57.112 56.287 -0.091 0.000 0.831 24 K CB -2.335 30.111 32.500 -0.091 0.000 1.226 24 K HN 0.489 nan 8.250 nan 0.000 0.478 25 C N 0.877 120.147 119.300 -0.050 0.000 3.094 25 C HA 0.166 4.619 4.460 -0.012 0.000 0.262 25 C C -0.605 174.378 174.990 -0.013 0.000 1.459 25 C CA -1.178 57.831 59.018 -0.015 0.000 1.570 25 C CB 0.051 27.796 27.740 0.008 0.000 2.056 25 C HN 0.306 nan 8.230 nan 0.000 0.499 26 P HA -0.145 nan 4.420 nan 0.000 0.222 26 P C 1.656 178.948 177.300 -0.015 0.000 1.147 26 P CA 0.913 64.009 63.100 -0.006 0.000 0.790 26 P CB 0.210 31.908 31.700 -0.003 0.000 0.780 27 L N -0.481 120.729 121.223 -0.021 0.000 2.081 27 L HA -0.169 4.163 4.340 -0.012 0.000 0.212 27 L C 2.373 179.151 176.870 -0.155 0.000 1.080 27 L CA 1.794 56.607 54.840 -0.044 0.000 0.754 27 L CB -1.152 40.913 42.059 0.010 0.000 0.893 27 L HN -0.183 nan 8.230 nan 0.000 0.433 28 I N -0.484 119.988 120.570 -0.163 0.000 2.142 28 I HA -0.295 3.868 4.170 -0.012 0.000 0.240 28 I C 2.727 178.684 176.117 -0.267 0.000 1.078 28 I CA 1.549 62.631 61.300 -0.363 0.000 1.343 28 I CB -0.589 37.337 38.000 -0.123 0.000 1.046 28 I HN 0.557 nan 8.210 nan 0.000 0.405 29 S N 1.430 117.094 115.700 -0.060 0.000 2.368 29 S HA -0.170 4.293 4.470 -0.012 0.000 0.225 29 S C 2.254 176.985 174.600 0.218 0.000 1.030 29 S CA 1.011 59.270 58.200 0.099 0.000 0.999 29 S CB -0.543 62.726 63.200 0.115 0.000 0.844 29 S HN 0.395 nan 8.310 nan 0.000 0.459 30 A N 2.104 124.980 122.820 0.094 0.000 1.940 30 A HA 0.231 4.543 4.320 -0.012 0.000 0.219 30 A C 2.570 180.156 177.584 0.003 0.000 1.176 30 A CA 1.958 54.036 52.037 0.068 0.000 0.631 30 A CB -1.554 17.434 19.000 -0.021 0.000 0.814 30 A HN 0.955 nan 8.150 nan 0.000 0.446 31 A N 0.686 123.429 122.820 -0.129 0.000 1.858 31 A HA -0.069 4.244 4.320 -0.012 0.000 0.216 31 A C 1.996 179.504 177.584 -0.126 0.000 1.190 31 A CA 1.756 53.674 52.037 -0.198 0.000 0.617 31 A CB -0.841 17.829 19.000 -0.551 0.000 0.827 31 A HN 1.083 nan 8.150 nan 0.000 0.443 32 I N -3.938 116.625 120.570 -0.012 0.000 2.916 32 I HA -0.076 4.087 4.170 -0.012 0.000 0.267 32 I C 1.900 178.151 176.117 0.223 0.000 1.263 32 I CA 0.713 62.152 61.300 0.231 0.000 1.471 32 I CB -0.776 37.409 38.000 0.308 0.000 1.089 32 I HN 0.493 nan 8.210 nan 0.000 0.468 33 W N 1.707 122.898 121.300 -0.182 0.000 2.392 33 W HA -0.126 4.525 4.660 -0.016 0.000 0.279 33 W C 2.303 178.574 176.519 -0.413 0.000 1.225 33 W CA 1.568 58.625 57.345 -0.481 0.000 1.233 33 W CB -0.137 28.951 29.460 -0.620 0.000 1.122 33 W HN 0.093 nan 8.180 nan 0.000 0.561 34 S N -0.504 115.006 115.700 -0.316 0.000 2.465 34 S HA -0.204 4.258 4.470 -0.012 0.000 0.241 34 S C 0.712 174.909 174.600 -0.672 0.000 1.000 34 S CA 1.071 58.943 58.200 -0.546 0.000 0.964 34 S CB -0.506 62.336 63.200 -0.597 0.000 0.763 34 S HN 0.373 nan 8.310 nan 0.000 0.512 35 Y N 1.646 121.759 120.300 -0.312 0.000 2.485 35 Y HA 0.248 4.787 4.550 -0.019 0.000 0.260 35 Y C 1.015 176.450 175.900 -0.774 0.000 1.173 35 Y CA -0.829 57.063 58.100 -0.346 0.000 1.252 35 Y CB -0.423 37.990 38.460 -0.078 0.000 1.123 35 Y HN 0.203 nan 8.280 nan 0.000 0.524 36 R N 1.971 121.839 120.500 -1.053 0.000 2.784 36 R HA 0.226 4.559 4.340 -0.012 0.000 0.266 36 R C -2.517 173.359 176.300 -0.707 0.000 1.044 36 R CA -1.341 53.974 56.100 -1.308 0.000 1.151 36 R CB -0.585 28.984 30.300 -1.218 0.000 1.037 36 R HN -0.041 nan 8.270 nan 0.000 0.478 37 P HA 0.156 nan 4.420 nan 0.000 0.277 37 P C -1.121 175.890 177.300 -0.483 0.000 1.240 37 P CA -0.312 62.494 63.100 -0.489 0.000 0.798 37 P CB 0.509 32.072 31.700 -0.230 0.000 0.979 38 F N 0.666 120.582 119.950 -0.057 0.000 2.397 38 F HA 0.357 4.875 4.527 -0.015 0.000 0.331 38 F C 2.075 177.870 175.800 -0.008 0.000 1.090 38 F CA -0.564 57.421 58.000 -0.025 0.000 1.065 38 F CB 1.628 40.624 39.000 -0.007 0.000 1.184 38 F HN 0.317 nan 8.300 nan 0.000 0.499 39 K N 0.238 120.750 120.400 0.188 0.000 2.031 39 K HA -0.086 4.227 4.320 -0.012 0.000 0.205 39 K C -0.482 176.183 176.600 0.108 0.000 1.049 39 K CA 1.651 58.002 56.287 0.107 0.000 0.939 39 K CB 0.095 32.640 32.500 0.075 0.000 0.717 39 K HN 0.876 nan 8.250 nan 0.000 0.438 40 D N -2.331 118.138 120.400 0.115 0.000 2.768 40 D HA -0.010 4.622 4.640 -0.012 0.000 0.327 40 D C 0.319 176.643 176.300 0.041 0.000 1.302 40 D CA -0.719 53.330 54.000 0.081 0.000 0.897 40 D CB 0.089 40.929 40.800 0.067 0.000 1.420 40 D HN -0.130 nan 8.370 nan 0.000 0.494 41 L N 0.464 121.693 121.223 0.010 0.000 2.131 41 L HA 0.087 4.419 4.340 -0.012 0.000 0.210 41 L C 2.226 179.064 176.870 -0.052 0.000 1.092 41 L CA 2.377 57.173 54.840 -0.072 0.000 0.759 41 L CB -1.173 40.801 42.059 -0.143 0.000 0.903 41 L HN 0.676 nan 8.230 nan 0.000 0.435 42 A N -1.108 121.729 122.820 0.027 0.000 1.933 42 A HA -0.263 4.050 4.320 -0.012 0.000 0.218 42 A C 2.125 179.720 177.584 0.019 0.000 1.175 42 A CA 1.806 53.870 52.037 0.045 0.000 0.628 42 A CB -0.744 18.293 19.000 0.062 0.000 0.814 42 A HN 0.496 nan 8.150 nan 0.000 0.444 43 D N 0.179 120.594 120.400 0.026 0.000 2.097 43 D HA -0.136 4.497 4.640 -0.012 0.000 0.195 43 D C 1.793 178.086 176.300 -0.012 0.000 0.989 43 D CA 1.386 55.421 54.000 0.058 0.000 0.827 43 D CB -0.270 40.629 40.800 0.165 0.000 0.966 43 D HN 0.498 nan 8.370 nan 0.000 0.456 44 I N 0.616 121.062 120.570 -0.207 0.000 2.163 44 I HA -0.237 3.926 4.170 -0.012 0.000 0.243 44 I C 2.382 178.399 176.117 -0.166 0.000 1.085 44 I CA 1.119 62.169 61.300 -0.417 0.000 1.347 44 I CB -0.307 37.304 38.000 -0.648 0.000 1.044 44 I HN 0.077 nan 8.210 nan 0.000 0.408 45 E N 0.875 121.021 120.200 -0.089 0.000 2.085 45 E HA -0.238 4.104 4.350 -0.012 0.000 0.194 45 E C 2.343 178.954 176.600 0.018 0.000 0.994 45 E CA 1.411 57.803 56.400 -0.013 0.000 0.801 45 E CB -0.185 29.534 29.700 0.031 0.000 0.743 45 E HN 0.540 nan 8.360 nan 0.000 0.453 46 A N 1.314 124.143 122.820 0.016 0.000 1.930 46 A HA -0.143 4.170 4.320 -0.012 0.000 0.217 46 A C 2.045 179.651 177.584 0.036 0.000 1.175 46 A CA 0.920 52.973 52.037 0.027 0.000 0.627 46 A CB -0.200 18.810 19.000 0.017 0.000 0.815 46 A HN 0.007 nan 8.150 nan 0.000 0.443 47 R N -0.108 120.412 120.500 0.034 0.000 2.081 47 R HA -0.042 4.290 4.340 -0.012 0.000 0.235 47 R C 1.965 178.345 176.300 0.133 0.000 1.131 47 R CA 1.414 57.548 56.100 0.058 0.000 0.960 47 R CB -0.983 29.400 30.300 0.138 0.000 0.856 47 R HN 0.663 nan 8.270 nan 0.000 0.436 48 I N 0.204 120.836 120.570 0.103 0.000 2.179 48 I HA -0.277 3.886 4.170 -0.012 0.000 0.242 48 I C 2.563 178.785 176.117 0.175 0.000 1.088 48 I CA 1.420 62.798 61.300 0.129 0.000 1.357 48 I CB -0.373 37.663 38.000 0.059 0.000 1.051 48 I HN 0.147 nan 8.210 nan 0.000 0.409 49 S N 0.357 116.142 115.700 0.142 0.000 2.370 49 S HA -0.264 4.199 4.470 -0.012 0.000 0.226 49 S C 1.985 176.739 174.600 0.256 0.000 1.033 49 S CA 1.778 60.095 58.200 0.196 0.000 1.011 49 S CB -0.250 63.049 63.200 0.164 0.000 0.852 49 S HN 0.405 nan 8.310 nan 0.000 0.457 50 E N -0.688 119.615 120.200 0.173 0.000 2.058 50 E HA -0.163 4.179 4.350 -0.012 0.000 0.194 50 E C 1.794 178.493 176.600 0.166 0.000 0.997 50 E CA 1.579 58.058 56.400 0.132 0.000 0.801 50 E CB -0.296 29.437 29.700 0.055 0.000 0.746 50 E HN 0.678 nan 8.360 nan 0.000 0.450 51 F N 1.057 121.053 119.950 0.075 0.000 2.075 51 F HA -0.192 4.343 4.527 0.014 0.000 0.297 51 F C 2.045 177.874 175.800 0.048 0.000 1.113 51 F CA 1.453 59.504 58.000 0.084 0.000 1.218 51 F CB -0.156 38.914 39.000 0.117 0.000 0.984 51 F HN -0.036 nan 8.300 nan 0.000 0.472 52 I N -0.312 120.388 120.570 0.215 0.000 2.194 52 I HA -0.380 3.783 4.170 -0.012 0.000 0.246 52 I C 2.300 178.319 176.117 -0.164 0.000 1.093 52 I CA 1.532 62.835 61.300 0.005 0.000 1.355 52 I CB -0.723 37.244 38.000 -0.055 0.000 1.046 52 I HN 0.250 nan 8.210 nan 0.000 0.413 53 H N -0.066 118.989 119.070 -0.026 0.000 2.524 53 H HA -0.034 4.512 4.556 -0.016 0.000 0.282 53 H C 2.471 177.748 175.328 -0.085 0.000 1.016 53 H CA 1.481 57.500 56.048 -0.048 0.000 1.270 53 H CB 0.066 29.811 29.762 -0.028 0.000 1.394 53 H HN 0.404 nan 8.280 nan 0.000 0.568 54 S N 0.443 116.112 115.700 -0.052 0.000 2.522 54 S HA 0.014 4.476 4.470 -0.012 0.000 0.227 54 S C 1.046 175.541 174.600 -0.175 0.000 0.986 54 S CA -0.136 57.990 58.200 -0.122 0.000 0.929 54 S CB -0.437 62.658 63.200 -0.176 0.000 0.769 54 S HN 0.124 nan 8.310 nan 0.000 0.529 55 L N 2.810 123.905 121.223 -0.213 0.000 2.439 55 L HA 0.338 4.671 4.340 -0.012 0.000 0.269 55 L C -1.786 175.024 176.870 -0.100 0.000 1.179 55 L CA -2.064 52.668 54.840 -0.180 0.000 0.828 55 L CB -0.150 41.808 42.059 -0.169 0.000 1.106 55 L HN 0.131 nan 8.230 nan 0.000 0.467 56 P HA 0.022 nan 4.420 nan 0.000 0.271 56 P C -0.208 177.067 177.300 -0.042 0.000 1.244 56 P CA -0.353 62.721 63.100 -0.043 0.000 0.793 56 P CB 0.714 32.398 31.700 -0.028 0.000 0.984 57 D N -0.053 120.332 120.400 -0.024 0.000 2.133 57 D HA -0.164 4.469 4.640 -0.012 0.000 0.195 57 D C 2.038 178.325 176.300 -0.022 0.000 0.997 57 D CA 2.142 56.128 54.000 -0.023 0.000 0.840 57 D CB -0.685 40.118 40.800 0.005 0.000 0.947 57 D HN 0.465 nan 8.370 nan 0.000 0.452 58 S N -0.323 115.375 115.700 -0.002 0.000 2.383 58 S HA -0.127 4.336 4.470 -0.012 0.000 0.229 58 S C 2.238 176.835 174.600 -0.005 0.000 1.030 58 S CA 1.462 59.669 58.200 0.011 0.000 1.002 58 S CB -0.939 62.273 63.200 0.020 0.000 0.829 58 S HN 0.281 nan 8.310 nan 0.000 0.467 59 G N 1.671 110.457 108.800 -0.023 0.000 2.408 59 G HA2 -0.086 3.866 3.960 -0.012 0.000 0.217 59 G HA3 -0.086 3.866 3.960 -0.012 0.000 0.217 59 G C 1.532 176.406 174.900 -0.043 0.000 1.150 59 G CA 0.690 45.776 45.100 -0.024 0.000 0.776 59 G HN 0.569 nan 8.290 nan 0.000 0.542 60 K N 0.489 120.838 120.400 -0.084 0.000 2.002 60 K HA -0.059 4.254 4.320 -0.012 0.000 0.209 60 K C 2.464 178.951 176.600 -0.188 0.000 1.048 60 K CA 1.429 57.632 56.287 -0.140 0.000 0.930 60 K CB -0.189 32.208 32.500 -0.171 0.000 0.714 60 K HN 0.370 nan 8.250 nan 0.000 0.438 61 E N 0.037 120.128 120.200 -0.181 0.000 2.097 61 E HA -0.186 4.157 4.350 -0.012 0.000 0.196 61 E C 2.189 178.756 176.600 -0.055 0.000 1.000 61 E CA 1.146 57.430 56.400 -0.194 0.000 0.804 61 E CB -0.277 29.433 29.700 0.017 0.000 0.740 61 E HN 0.478 nan 8.360 nan 0.000 0.454 62 G N 1.540 110.336 108.800 -0.008 0.000 2.446 62 G HA2 -0.253 3.700 3.960 -0.012 0.000 0.217 62 G HA3 -0.253 3.700 3.960 -0.012 0.000 0.217 62 G C 1.619 176.543 174.900 0.039 0.000 1.168 62 G CA 0.733 45.852 45.100 0.032 0.000 0.771 62 G HN 0.126 nan 8.290 nan 0.000 0.551 63 I N 0.457 121.039 120.570 0.020 0.000 2.163 63 I HA -0.194 3.968 4.170 -0.012 0.000 0.243 63 I C 2.757 178.959 176.117 0.142 0.000 1.085 63 I CA 0.827 62.165 61.300 0.064 0.000 1.347 63 I CB -0.243 37.781 38.000 0.040 0.000 1.044 63 I HN 0.148 nan 8.210 nan 0.000 0.408 64 L N 0.103 121.327 121.223 0.001 0.000 2.012 64 L HA -0.211 4.122 4.340 -0.012 0.000 0.210 64 L C 2.614 179.585 176.870 0.167 0.000 1.073 64 L CA 1.464 56.290 54.840 -0.024 0.000 0.748 64 L CB -0.628 41.250 42.059 -0.302 0.000 0.891 64 L HN 0.172 nan 8.230 nan 0.000 0.431 65 R N -0.964 119.627 120.500 0.151 0.000 2.293 65 R HA -0.105 4.227 4.340 -0.012 0.000 0.219 65 R C 1.990 178.369 176.300 0.133 0.000 1.091 65 R CA 0.888 57.087 56.100 0.166 0.000 1.004 65 R CB -0.487 29.901 30.300 0.146 0.000 0.865 65 R HN 0.413 nan 8.270 nan 0.000 0.469 66 C N -0.454 118.922 119.300 0.127 0.000 2.626 66 C HA 0.105 4.558 4.460 -0.012 0.000 0.266 66 C C 0.474 175.444 174.990 -0.033 0.000 1.317 66 C CA -0.344 58.695 59.018 0.034 0.000 1.716 66 C CB -1.332 26.395 27.740 -0.022 0.000 1.819 66 C HN 0.350 nan 8.230 nan 0.000 0.578 67 H N 1.292 120.370 119.070 0.015 0.000 2.487 67 H HA 0.357 4.904 4.556 -0.014 0.000 0.333 67 H C -2.062 173.278 175.328 0.020 0.000 1.114 67 H CA -1.033 55.018 56.048 0.005 0.000 1.310 67 H CB 0.485 30.238 29.762 -0.016 0.000 1.462 67 H HN 0.151 nan 8.280 nan 0.000 0.516 68 P HA 0.078 nan 4.420 nan 0.000 0.281 68 P C -0.566 176.789 177.300 0.092 0.000 1.249 68 P CA -0.597 62.551 63.100 0.081 0.000 0.810 68 P CB 1.124 32.853 31.700 0.049 0.000 1.008 69 D N 0.825 121.271 120.400 0.076 0.000 2.423 69 D HA 0.099 4.732 4.640 -0.012 0.000 0.238 69 D C 0.394 176.735 176.300 0.068 0.000 1.142 69 D CA 0.152 54.194 54.000 0.069 0.000 0.884 69 D CB 0.163 40.989 40.800 0.044 0.000 1.199 69 D HN 0.255 nan 8.370 nan 0.000 0.438 70 L N 1.762 123.031 121.223 0.078 0.000 2.534 70 L HA 0.096 4.429 4.340 -0.012 0.000 0.271 70 L C 1.230 178.135 176.870 0.059 0.000 1.178 70 L CA 0.045 54.929 54.840 0.073 0.000 0.907 70 L CB -0.068 42.051 42.059 0.100 0.000 1.164 70 L HN 0.661 nan 8.230 nan 0.000 0.482 71 A N 2.543 125.398 122.820 0.058 0.000 2.847 71 A HA -0.155 4.158 4.320 -0.012 0.000 0.263 71 A C 0.862 178.496 177.584 0.083 0.000 1.391 71 A CA 0.831 52.906 52.037 0.062 0.000 0.866 71 A CB -2.227 16.809 19.000 0.059 0.000 1.057 71 A HN 0.906 nan 8.150 nan 0.000 0.673 72 G N -1.409 107.440 108.800 0.081 0.000 2.695 72 G HA2 0.474 4.427 3.960 -0.012 0.000 0.213 72 G HA3 0.474 4.427 3.960 -0.012 0.000 0.213 72 G C 0.727 175.687 174.900 0.101 0.000 1.406 72 G CA 0.336 45.501 45.100 0.107 0.000 1.049 72 G HN 0.687 nan 8.290 nan 0.000 0.573 73 R N -0.474 120.089 120.500 0.106 0.000 2.083 73 R HA -0.108 4.225 4.340 -0.012 0.000 0.237 73 R C 1.853 178.189 176.300 0.059 0.000 1.137 73 R CA 2.226 58.378 56.100 0.087 0.000 0.951 73 R CB -0.500 29.853 30.300 0.088 0.000 0.851 73 R HN 0.448 nan 8.270 nan 0.000 0.434 74 D N 0.809 121.241 120.400 0.053 0.000 2.117 74 D HA -0.184 4.449 4.640 -0.012 0.000 0.197 74 D C 1.920 178.241 176.300 0.034 0.000 0.987 74 D CA 1.027 55.050 54.000 0.038 0.000 0.829 74 D CB -0.310 40.510 40.800 0.033 0.000 0.961 74 D HN 0.234 nan 8.370 nan 0.000 0.460 75 L N 0.891 122.138 121.223 0.040 0.000 1.989 75 L HA -0.204 4.128 4.340 -0.012 0.000 0.211 75 L C 1.879 178.768 176.870 0.032 0.000 1.071 75 L CA 1.614 56.476 54.840 0.035 0.000 0.749 75 L CB -0.324 41.759 42.059 0.041 0.000 0.890 75 L HN -0.068 nan 8.230 nan 0.000 0.431 76 Q N -0.771 119.052 119.800 0.039 0.000 2.515 76 Q HA 0.005 4.337 4.340 -0.012 0.000 0.212 76 Q C 1.554 177.570 176.000 0.026 0.000 0.970 76 Q CA 0.954 56.776 55.803 0.032 0.000 0.941 76 Q CB 0.039 28.799 28.738 0.038 0.000 0.998 76 Q HN 0.557 nan 8.270 nan 0.000 0.518 77 S N -0.900 114.816 115.700 0.026 0.000 2.603 77 S HA 0.279 4.742 4.470 -0.012 0.000 0.232 77 S C 1.050 175.659 174.600 0.015 0.000 1.016 77 S CA 0.208 58.420 58.200 0.020 0.000 0.976 77 S CB 1.070 64.284 63.200 0.023 0.000 0.921 77 S HN 0.522 nan 8.310 nan 0.000 0.516 78 G N 2.912 111.721 108.800 0.015 0.000 2.249 78 G HA2 -0.296 3.657 3.960 -0.012 0.000 0.273 78 G HA3 -0.296 3.657 3.960 -0.012 0.000 0.273 78 G C 0.439 175.344 174.900 0.008 0.000 1.036 78 G CA 0.796 45.902 45.100 0.010 0.000 0.824 78 G HN 0.689 nan 8.290 nan 0.000 0.504 79 T N -2.034 112.527 114.554 0.011 0.000 3.215 79 T HA 0.602 4.945 4.350 -0.012 0.000 0.271 79 T C 0.881 175.584 174.700 0.005 0.000 1.012 79 T CA -0.444 61.661 62.100 0.008 0.000 0.899 79 T CB 0.471 69.345 68.868 0.011 0.000 1.089 79 T HN 0.398 nan 8.240 nan 0.000 0.552 80 L N 1.700 122.926 121.223 0.006 0.000 2.436 80 L HA 0.365 4.698 4.340 -0.012 0.000 0.265 80 L C 1.217 178.082 176.870 -0.008 0.000 1.168 80 L CA -0.622 54.219 54.840 0.001 0.000 0.815 80 L CB 0.757 42.820 42.059 0.007 0.000 1.109 80 L HN 0.165 nan 8.230 nan 0.000 0.462 81 T N 1.793 116.336 114.554 -0.017 0.000 2.855 81 T HA 0.069 4.411 4.350 -0.012 0.000 0.314 81 T C -1.533 173.155 174.700 -0.021 0.000 1.077 81 T CA -1.118 60.967 62.100 -0.025 0.000 1.095 81 T CB 1.017 69.862 68.868 -0.039 0.000 0.987 81 T HN 0.399 nan 8.240 nan 0.000 0.546 82 P HA -0.085 nan 4.420 nan 0.000 0.215 82 P C 1.154 178.442 177.300 -0.021 0.000 1.157 82 P CA 1.278 64.364 63.100 -0.023 0.000 0.874 82 P CB 0.140 31.822 31.700 -0.030 0.000 0.790 83 E N -0.620 119.564 120.200 -0.027 0.000 2.023 83 E HA -0.140 4.203 4.350 -0.012 0.000 0.196 83 E C 2.224 178.818 176.600 -0.010 0.000 1.003 83 E CA 1.667 58.054 56.400 -0.022 0.000 0.809 83 E CB -1.059 28.624 29.700 -0.029 0.000 0.755 83 E HN 0.109 nan 8.360 nan 0.000 0.449 84 S N 0.467 116.161 115.700 -0.010 0.000 2.374 84 S HA -0.283 4.180 4.470 -0.012 0.000 0.227 84 S C 2.016 176.621 174.600 0.008 0.000 1.037 84 S CA 1.609 59.811 58.200 0.004 0.000 1.024 84 S CB -0.332 62.869 63.200 0.002 0.000 0.861 84 S HN 0.214 nan 8.310 nan 0.000 0.456 85 Q N 1.428 121.230 119.800 0.002 0.000 2.030 85 Q HA -0.166 4.167 4.340 -0.012 0.000 0.204 85 Q C 1.823 177.826 176.000 0.005 0.000 0.986 85 Q CA 1.993 57.799 55.803 0.005 0.000 0.843 85 Q CB -0.417 28.322 28.738 0.001 0.000 0.904 85 Q HN 0.624 nan 8.270 nan 0.000 0.420 86 E N -0.078 120.122 120.200 0.000 0.000 2.085 86 E HA -0.223 4.120 4.350 -0.012 0.000 0.194 86 E C 2.062 178.665 176.600 0.005 0.000 0.994 86 E CA 1.472 57.872 56.400 0.001 0.000 0.801 86 E CB -0.092 29.605 29.700 -0.005 0.000 0.743 86 E HN 0.502 nan 8.360 nan 0.000 0.453 87 E N 0.647 120.851 120.200 0.007 0.000 2.047 87 E HA -0.191 4.151 4.350 -0.012 0.000 0.191 87 E C 2.208 178.818 176.600 0.016 0.000 0.987 87 E CA 0.957 57.363 56.400 0.011 0.000 0.799 87 E CB 0.011 29.719 29.700 0.013 0.000 0.752 87 E HN 0.259 nan 8.360 nan 0.000 0.449 88 Q N 0.232 120.044 119.800 0.019 0.000 2.119 88 Q HA -0.114 4.219 4.340 -0.012 0.000 0.201 88 Q C 2.377 178.390 176.000 0.023 0.000 0.972 88 Q CA 1.548 57.367 55.803 0.025 0.000 0.847 88 Q CB 0.021 28.776 28.738 0.029 0.000 0.903 88 Q HN 0.236 nan 8.270 nan 0.000 0.433 89 S N 1.337 117.048 115.700 0.017 0.000 2.368 89 S HA -0.256 4.206 4.470 -0.012 0.000 0.225 89 S C 1.943 176.552 174.600 0.015 0.000 1.030 89 S CA 1.417 59.626 58.200 0.015 0.000 0.999 89 S CB -0.383 62.824 63.200 0.011 0.000 0.844 89 S HN 0.387 nan 8.310 nan 0.000 0.459 90 Q N 1.916 121.723 119.800 0.013 0.000 2.135 90 Q HA -0.042 4.291 4.340 -0.012 0.000 0.204 90 Q C 1.851 177.860 176.000 0.016 0.000 0.981 90 Q CA 1.495 57.305 55.803 0.012 0.000 0.856 90 Q CB -0.462 28.282 28.738 0.010 0.000 0.902 90 Q HN 0.616 nan 8.270 nan 0.000 0.425 91 A N -0.727 122.105 122.820 0.020 0.000 2.251 91 A HA 0.370 4.683 4.320 -0.012 0.000 0.209 91 A C 1.461 179.061 177.584 0.027 0.000 1.187 91 A CA 0.657 52.709 52.037 0.025 0.000 0.823 91 A CB -0.409 18.610 19.000 0.031 0.000 0.846 91 A HN 0.730 nan 8.150 nan 0.000 0.486 92 G N -1.615 107.199 108.800 0.024 0.000 2.176 92 G HA2 -0.278 3.675 3.960 -0.012 0.000 0.253 92 G HA3 -0.278 3.675 3.960 -0.012 0.000 0.253 92 G C 0.857 175.774 174.900 0.028 0.000 0.979 92 G CA 0.511 45.626 45.100 0.025 0.000 0.641 92 G HN 0.220 nan 8.290 nan 0.000 0.530 93 M N 1.301 120.920 119.600 0.031 0.000 2.374 93 M HA -0.008 4.465 4.480 -0.012 0.000 0.264 93 M C 2.616 178.935 176.300 0.032 0.000 1.067 93 M CA 2.205 57.526 55.300 0.035 0.000 1.103 93 M CB -1.435 31.189 32.600 0.039 0.000 1.402 93 M HN 0.678 nan 8.290 nan 0.000 0.444 94 T N -3.289 111.281 114.554 0.026 0.000 3.100 94 T HA 0.033 4.376 4.350 -0.012 0.000 0.253 94 T C 1.192 175.904 174.700 0.021 0.000 1.118 94 T CA 1.043 63.157 62.100 0.023 0.000 1.058 94 T CB -0.560 68.319 68.868 0.018 0.000 0.953 94 T HN 0.410 nan 8.240 nan 0.000 0.515 95 T N 0.050 114.617 114.554 0.022 0.000 3.339 95 T HA 0.498 4.841 4.350 -0.012 0.000 0.292 95 T C 0.159 174.873 174.700 0.022 0.000 1.012 95 T CA -0.708 61.403 62.100 0.019 0.000 0.937 95 T CB -0.578 68.300 68.868 0.016 0.000 1.164 95 T HN 0.308 nan 8.240 nan 0.000 0.509 96 L N 2.867 124.107 121.223 0.027 0.000 2.439 96 L HA 0.436 4.769 4.340 -0.012 0.000 0.269 96 L C 0.672 177.558 176.870 0.027 0.000 1.179 96 L CA -0.772 54.087 54.840 0.032 0.000 0.828 96 L CB 0.349 42.433 42.059 0.042 0.000 1.106 96 L HN 0.433 nan 8.230 nan 0.000 0.467 97 D N 0.060 120.476 120.400 0.026 0.000 2.433 97 D HA 0.094 4.727 4.640 -0.012 0.000 0.255 97 D C 1.096 177.409 176.300 0.023 0.000 1.226 97 D CA -0.164 53.847 54.000 0.019 0.000 1.015 97 D CB 0.488 41.296 40.800 0.013 0.000 1.091 97 D HN 0.515 nan 8.370 nan 0.000 0.527 98 S N -0.651 115.059 115.700 0.015 0.000 2.370 98 S HA -0.230 4.232 4.470 -0.012 0.000 0.226 98 S C 2.053 176.666 174.600 0.022 0.000 1.033 98 S CA 1.076 59.284 58.200 0.014 0.000 1.011 98 S CB -1.160 62.043 63.200 0.004 0.000 0.852 98 S HN 0.673 nan 8.310 nan 0.000 0.457 99 A N 1.771 124.602 122.820 0.019 0.000 1.969 99 A HA -0.024 4.288 4.320 -0.012 0.000 0.218 99 A C 2.158 179.775 177.584 0.054 0.000 1.169 99 A CA 1.305 53.355 52.037 0.022 0.000 0.635 99 A CB -0.594 18.404 19.000 -0.002 0.000 0.810 99 A HN 0.653 nan 8.150 nan 0.000 0.445 100 E N -0.333 119.902 120.200 0.058 0.000 2.106 100 E HA -0.120 4.223 4.350 -0.012 0.000 0.192 100 E C 1.806 178.475 176.600 0.115 0.000 0.984 100 E CA 1.081 57.539 56.400 0.097 0.000 0.806 100 E CB -0.247 29.494 29.700 0.069 0.000 0.750 100 E HN 0.698 nan 8.360 nan 0.000 0.458 101 I N 0.592 121.212 120.570 0.083 0.000 2.202 101 I HA -0.251 3.911 4.170 -0.012 0.000 0.242 101 I C 2.315 178.502 176.117 0.116 0.000 1.091 101 I CA 0.769 62.121 61.300 0.086 0.000 1.368 101 I CB -0.166 37.868 38.000 0.056 0.000 1.058 101 I HN -0.022 nan 8.210 nan 0.000 0.410 102 V N 0.323 120.295 119.914 0.097 0.000 2.332 102 V HA -0.363 3.749 4.120 -0.012 0.000 0.248 102 V C 2.452 178.660 176.094 0.189 0.000 1.055 102 V CA 2.218 64.585 62.300 0.111 0.000 1.038 102 V CB -1.033 30.828 31.823 0.063 0.000 0.651 102 V HN 0.538 nan 8.190 nan 0.000 0.450 103 H N -0.898 118.207 119.070 0.058 0.000 2.321 103 H HA -0.154 4.395 4.556 -0.011 0.000 0.300 103 H C 2.416 177.770 175.328 0.044 0.000 1.087 103 H CA 1.713 57.787 56.048 0.043 0.000 1.319 103 H CB 0.153 29.926 29.762 0.018 0.000 1.379 103 H HN 0.224 nan 8.280 nan 0.000 0.501 104 M N -0.113 119.494 119.600 0.012 0.000 2.117 104 M HA -0.192 4.281 4.480 -0.012 0.000 0.262 104 M C 2.220 178.505 176.300 -0.026 0.000 1.065 104 M CA 1.139 56.395 55.300 -0.072 0.000 1.114 104 M CB -1.288 31.313 32.600 0.002 0.000 1.361 104 M HN 0.348 nan 8.290 nan 0.000 0.408 105 Y N 0.882 121.163 120.300 -0.031 0.000 2.128 105 Y HA -0.272 4.271 4.550 -0.011 0.000 0.284 105 Y C 2.795 178.682 175.900 -0.021 0.000 1.154 105 Y CA 2.190 60.283 58.100 -0.012 0.000 1.149 105 Y CB -0.298 38.168 38.460 0.009 0.000 0.976 105 Y HN 0.145 nan 8.280 nan 0.000 0.505 106 R N -0.077 120.507 120.500 0.139 0.000 2.083 106 R HA -0.192 4.141 4.340 -0.012 0.000 0.237 106 R C 2.250 178.511 176.300 -0.065 0.000 1.137 106 R CA 2.011 58.150 56.100 0.064 0.000 0.951 106 R CB -0.535 29.828 30.300 0.105 0.000 0.851 106 R HN 0.423 nan 8.270 nan 0.000 0.434 107 L N 0.727 121.855 121.223 -0.159 0.000 2.046 107 L HA -0.210 4.122 4.340 -0.012 0.000 0.208 107 L C 2.239 179.021 176.870 -0.146 0.000 1.077 107 L CA 1.135 55.853 54.840 -0.203 0.000 0.747 107 L CB -0.567 41.270 42.059 -0.369 0.000 0.896 107 L HN 0.272 nan 8.230 nan 0.000 0.432 108 N N -0.587 118.011 118.700 -0.170 0.000 2.069 108 N HA -0.205 4.528 4.740 -0.012 0.000 0.191 108 N C 2.102 177.562 175.510 -0.083 0.000 1.031 108 N CA 1.762 54.741 53.050 -0.119 0.000 0.852 108 N CB -0.318 38.076 38.487 -0.155 0.000 1.018 108 N HN 0.197 nan 8.380 nan 0.000 0.423 109 S N 0.922 116.504 115.700 -0.197 0.000 2.370 109 S HA -0.125 4.338 4.470 -0.012 0.000 0.226 109 S C 1.693 176.258 174.600 -0.058 0.000 1.033 109 S CA 1.191 59.297 58.200 -0.156 0.000 1.011 109 S CB -0.092 62.990 63.200 -0.198 0.000 0.852 109 S HN 0.316 nan 8.310 nan 0.000 0.457 110 E N -0.876 119.300 120.200 -0.041 0.000 2.077 110 E HA -0.171 4.172 4.350 -0.012 0.000 0.193 110 E C 1.857 178.444 176.600 -0.021 0.000 0.989 110 E CA 1.502 57.880 56.400 -0.037 0.000 0.800 110 E CB -0.320 29.362 29.700 -0.030 0.000 0.746 110 E HN 0.765 nan 8.360 nan 0.000 0.452 111 Y N 2.453 122.718 120.300 -0.058 0.000 2.114 111 Y HA -0.274 4.268 4.550 -0.013 0.000 0.284 111 Y C 2.384 178.297 175.900 0.021 0.000 1.143 111 Y CA 2.274 60.405 58.100 0.052 0.000 1.135 111 Y CB 0.009 38.543 38.460 0.124 0.000 0.980 111 Y HN -0.107 nan 8.280 nan 0.000 0.499 112 K N -0.417 120.110 120.400 0.213 0.000 2.148 112 K HA -0.224 4.088 4.320 -0.012 0.000 0.204 112 K C 1.874 178.427 176.600 -0.078 0.000 1.050 112 K CA 1.691 58.030 56.287 0.087 0.000 0.942 112 K CB -0.357 32.209 32.500 0.110 0.000 0.724 112 K HN 0.214 nan 8.250 nan 0.000 0.446 113 E N 1.861 122.004 120.200 -0.095 0.000 2.085 113 E HA -0.187 4.156 4.350 -0.012 0.000 0.194 113 E C 2.144 178.597 176.600 -0.246 0.000 0.994 113 E CA 1.435 57.753 56.400 -0.137 0.000 0.801 113 E CB -0.078 29.557 29.700 -0.109 0.000 0.743 113 E HN 0.423 nan 8.360 nan 0.000 0.453 114 R N -1.553 118.713 120.500 -0.390 0.000 2.062 114 R HA -0.061 4.271 4.340 -0.012 0.000 0.229 114 R C 1.743 177.567 176.300 -0.793 0.000 1.128 114 R CA 1.601 57.297 56.100 -0.672 0.000 0.960 114 R CB -0.234 29.451 30.300 -1.025 0.000 0.855 114 R HN 0.219 nan 8.270 nan 0.000 0.432 115 F N -1.065 118.544 119.950 -0.568 0.000 2.582 115 F HA 0.355 4.874 4.527 -0.013 0.000 0.290 115 F C 1.494 176.817 175.800 -0.794 0.000 1.115 115 F CA 0.653 58.158 58.000 -0.824 0.000 1.445 115 F CB 0.486 38.647 39.000 -1.399 0.000 1.126 115 F HN 0.311 nan 8.300 nan 0.000 0.574 116 G N 0.935 109.515 108.800 -0.367 0.000 2.147 116 G HA2 -0.281 3.672 3.960 -0.012 0.000 0.244 116 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.244 116 G C -0.086 174.823 174.900 0.015 0.000 1.005 116 G CA 0.351 45.369 45.100 -0.137 0.000 0.713 116 G HN 0.451 nan 8.290 nan 0.000 0.515 117 F N -2.958 117.099 119.950 0.178 0.000 2.711 117 F HA 0.826 5.347 4.527 -0.011 0.000 0.313 117 F C -2.793 173.181 175.800 0.290 0.000 1.141 117 F CA -2.964 55.146 58.000 0.182 0.000 0.941 117 F CB 0.495 39.577 39.000 0.137 0.000 1.349 117 F HN -0.031 nan 8.300 nan 0.000 0.464 118 P HA 0.160 nan 4.420 nan 0.000 0.274 118 P C -0.928 176.549 177.300 0.296 0.000 1.237 118 P CA -0.105 63.195 63.100 0.333 0.000 0.793 118 P CB 0.564 32.380 31.700 0.194 0.000 0.977 119 F N 2.274 122.074 119.950 -0.251 0.000 2.504 119 F HA 0.275 4.796 4.527 -0.011 0.000 0.369 119 F C -0.699 174.911 175.800 -0.317 0.000 1.082 119 F CA 0.199 57.748 58.000 -0.752 0.000 1.216 119 F CB 0.237 38.639 39.000 -0.997 0.000 1.108 119 F HN -0.048 nan 8.300 nan 0.000 0.554 120 V N 8.735 128.089 119.914 -0.933 0.000 2.487 120 V HA 0.521 4.633 4.120 -0.012 0.000 0.298 120 V C -0.450 175.092 176.094 -0.920 0.000 1.028 120 V CA -0.847 61.001 62.300 -0.753 0.000 0.860 120 V CB 1.555 33.024 31.823 -0.589 0.000 0.991 120 V HN 0.817 nan 8.190 nan 0.000 0.427 121 I N 3.125 123.313 120.570 -0.637 0.000 2.969 121 I HA 0.516 4.678 4.170 -0.012 0.000 0.307 121 I C -0.421 175.579 176.117 -0.194 0.000 1.149 121 I CA -0.533 60.520 61.300 -0.413 0.000 1.008 121 I CB 2.020 39.836 38.000 -0.306 0.000 1.232 121 I HN 0.753 nan 8.210 nan 0.000 0.435 122 C N 6.183 125.410 119.300 -0.122 0.000 2.492 122 C HA 0.489 4.941 4.460 -0.012 0.000 0.362 122 C C 1.613 176.586 174.990 -0.028 0.000 1.207 122 C CA 0.184 59.166 59.018 -0.060 0.000 1.626 122 C CB -0.942 26.773 27.740 -0.042 0.000 2.239 122 C HN 0.863 nan 8.230 nan 0.000 0.547 123 A N 5.492 128.303 122.820 -0.014 0.000 1.930 123 A HA -0.094 4.218 4.320 -0.012 0.000 0.217 123 A C 2.417 180.006 177.584 0.010 0.000 1.175 123 A CA 1.056 53.097 52.037 0.007 0.000 0.627 123 A CB -0.363 18.647 19.000 0.016 0.000 0.815 123 A HN 0.887 nan 8.150 nan 0.000 0.443 124 R N -0.737 119.766 120.500 0.006 0.000 2.293 124 R HA 0.031 4.363 4.340 -0.012 0.000 0.219 124 R C 0.897 177.200 176.300 0.004 0.000 1.091 124 R CA 0.798 56.901 56.100 0.006 0.000 1.004 124 R CB -0.269 30.035 30.300 0.006 0.000 0.865 124 R HN 0.516 nan 8.270 nan 0.000 0.469 125 L N -0.269 120.955 121.223 0.002 0.000 2.640 125 L HA 0.159 4.491 4.340 -0.012 0.000 0.230 125 L C -0.595 176.280 176.870 0.009 0.000 1.123 125 L CA -0.038 54.804 54.840 0.002 0.000 0.900 125 L CB 0.166 42.223 42.059 -0.003 0.000 1.146 125 L HN 0.041 nan 8.230 nan 0.000 0.484 126 N N -0.199 118.510 118.700 0.015 0.000 2.242 126 N HA 0.273 5.006 4.740 -0.012 0.000 0.292 126 N C -0.916 174.611 175.510 0.027 0.000 1.125 126 N CA -0.763 52.302 53.050 0.025 0.000 0.783 126 N CB 1.268 39.778 38.487 0.037 0.000 1.558 126 N HN -0.014 nan 8.380 nan 0.000 0.472 127 N N -0.420 118.297 118.700 0.028 0.000 2.491 127 N HA 0.297 5.029 4.740 -0.012 0.000 0.279 127 N C 0.663 176.194 175.510 0.035 0.000 1.236 127 N CA -0.730 52.337 53.050 0.028 0.000 0.982 127 N CB 0.867 39.367 38.487 0.023 0.000 1.194 127 N HN 0.457 nan 8.380 nan 0.000 0.582 128 K N -0.694 119.726 120.400 0.034 0.000 2.052 128 K HA -0.258 4.054 4.320 -0.012 0.000 0.215 128 K C 1.762 178.386 176.600 0.039 0.000 1.053 128 K CA 2.233 58.543 56.287 0.038 0.000 0.934 128 K CB -0.684 31.838 32.500 0.035 0.000 0.717 128 K HN 0.636 nan 8.250 nan 0.000 0.450 129 A N 1.318 124.160 122.820 0.036 0.000 1.877 129 A HA -0.201 4.112 4.320 -0.012 0.000 0.216 129 A C 1.718 179.324 177.584 0.037 0.000 1.186 129 A CA 2.041 54.100 52.037 0.036 0.000 0.620 129 A CB -0.625 18.393 19.000 0.029 0.000 0.822 129 A HN 0.409 nan 8.150 nan 0.000 0.443 130 D N 0.105 120.528 120.400 0.038 0.000 2.149 130 D HA -0.148 4.484 4.640 -0.012 0.000 0.198 130 D C 1.849 178.185 176.300 0.059 0.000 0.990 130 D CA 1.284 55.310 54.000 0.045 0.000 0.839 130 D CB -0.349 40.477 40.800 0.042 0.000 0.948 130 D HN 0.549 nan 8.370 nan 0.000 0.460 131 I N 0.488 121.095 120.570 0.062 0.000 2.202 131 I HA -0.215 3.948 4.170 -0.012 0.000 0.242 131 I C 2.442 178.555 176.117 -0.006 0.000 1.091 131 I CA 0.588 61.937 61.300 0.081 0.000 1.368 131 I CB -0.101 37.952 38.000 0.088 0.000 1.058 131 I HN -0.121 nan 8.210 nan 0.000 0.410 132 V N 0.851 120.757 119.914 -0.014 0.000 2.407 132 V HA -0.274 3.838 4.120 -0.012 0.000 0.248 132 V C 2.603 178.679 176.094 -0.030 0.000 1.055 132 V CA 1.892 64.165 62.300 -0.045 0.000 1.049 132 V CB -0.838 31.015 31.823 0.049 0.000 0.662 132 V HN 0.423 nan 8.190 nan 0.000 0.455 133 R N -0.078 120.430 120.500 0.013 0.000 2.083 133 R HA -0.190 4.143 4.340 -0.012 0.000 0.237 133 R C 2.391 178.709 176.300 0.030 0.000 1.137 133 R CA 1.757 57.873 56.100 0.026 0.000 0.951 133 R CB -0.184 30.138 30.300 0.037 0.000 0.851 133 R HN 0.534 nan 8.270 nan 0.000 0.434 134 Q N 0.431 120.263 119.800 0.053 0.000 2.123 134 Q HA -0.151 4.182 4.340 -0.012 0.000 0.199 134 Q C 2.328 178.382 176.000 0.090 0.000 0.966 134 Q CA 1.021 56.894 55.803 0.117 0.000 0.845 134 Q CB -0.178 28.689 28.738 0.214 0.000 0.907 134 Q HN 0.421 nan 8.270 nan 0.000 0.439 135 L N 0.770 121.891 121.223 -0.170 0.000 1.989 135 L HA -0.212 4.120 4.340 -0.012 0.000 0.211 135 L C 2.360 179.149 176.870 -0.134 0.000 1.071 135 L CA 1.297 55.824 54.840 -0.522 0.000 0.749 135 L CB -0.210 41.336 42.059 -0.855 0.000 0.890 135 L HN 0.140 nan 8.230 nan 0.000 0.431 136 S N -0.820 114.831 115.700 -0.081 0.000 2.399 136 S HA -0.211 4.252 4.470 -0.012 0.000 0.231 136 S C 1.731 176.363 174.600 0.054 0.000 1.022 136 S CA 1.281 59.480 58.200 -0.002 0.000 0.983 136 S CB -0.179 63.027 63.200 0.010 0.000 0.803 136 S HN 0.365 nan 8.310 nan 0.000 0.480 137 E N 1.419 121.659 120.200 0.067 0.000 2.046 137 E HA 0.039 4.382 4.350 -0.012 0.000 0.190 137 E C 2.173 178.858 176.600 0.142 0.000 0.982 137 E CA 1.028 57.484 56.400 0.092 0.000 0.800 137 E CB -0.052 29.699 29.700 0.085 0.000 0.756 137 E HN 0.344 nan 8.360 nan 0.000 0.449 138 R N -0.340 120.281 120.500 0.202 0.000 2.189 138 R HA -0.027 4.306 4.340 -0.012 0.000 0.218 138 R C 1.912 178.438 176.300 0.376 0.000 1.074 138 R CA 0.289 56.554 56.100 0.276 0.000 0.991 138 R CB -0.193 30.332 30.300 0.374 0.000 0.883 138 R HN 0.138 nan 8.270 nan 0.000 0.457 139 L N 1.574 123.017 121.223 0.367 0.000 2.189 139 L HA -0.195 4.138 4.340 -0.012 0.000 0.214 139 L C 1.337 178.337 176.870 0.218 0.000 1.097 139 L CA 1.824 56.865 54.840 0.336 0.000 0.764 139 L CB -0.282 41.881 42.059 0.172 0.000 0.900 139 L HN 0.069 nan 8.230 nan 0.000 0.436 140 K N -1.073 119.436 120.400 0.182 0.000 2.400 140 K HA 0.037 4.349 4.320 -0.012 0.000 0.194 140 K C 0.436 177.124 176.600 0.147 0.000 1.033 140 K CA -0.333 56.023 56.287 0.116 0.000 1.021 140 K CB 0.099 32.648 32.500 0.081 0.000 0.808 140 K HN 0.283 nan 8.250 nan 0.000 0.505 141 N N 2.237 121.078 118.700 0.236 0.000 2.453 141 N HA -0.021 4.712 4.740 -0.012 0.000 0.253 141 N C 0.007 175.682 175.510 0.276 0.000 1.252 141 N CA 0.155 53.335 53.050 0.217 0.000 0.917 141 N CB 0.573 39.159 38.487 0.165 0.000 1.117 141 N HN 0.120 nan 8.380 nan 0.000 0.442 142 R N 1.339 121.948 120.500 0.181 0.000 2.615 142 R HA 0.120 4.453 4.340 -0.012 0.000 0.270 142 R C 0.945 177.395 176.300 0.251 0.000 1.081 142 R CA -0.172 56.030 56.100 0.169 0.000 1.154 142 R CB 0.646 31.002 30.300 0.095 0.000 1.063 142 R HN 0.559 nan 8.270 nan 0.000 0.519 143 R N 0.133 120.785 120.500 0.253 0.000 2.091 143 R HA -0.136 4.197 4.340 -0.012 0.000 0.238 143 R C 2.134 178.549 176.300 0.191 0.000 1.136 143 R CA 2.375 58.659 56.100 0.306 0.000 0.959 143 R CB -0.514 29.923 30.300 0.230 0.000 0.856 143 R HN 0.860 nan 8.270 nan 0.000 0.437 144 T N -0.995 113.636 114.554 0.127 0.000 2.737 144 T HA -0.042 4.301 4.350 -0.012 0.000 0.265 144 T C 2.162 176.900 174.700 0.064 0.000 1.038 144 T CA 1.073 63.224 62.100 0.086 0.000 1.144 144 T CB -0.286 68.620 68.868 0.063 0.000 0.866 144 T HN 0.259 nan 8.240 nan 0.000 0.434 145 A N 1.656 124.514 122.820 0.064 0.000 1.898 145 A HA -0.019 4.294 4.320 -0.012 0.000 0.216 145 A C 2.314 179.911 177.584 0.021 0.000 1.181 145 A CA 1.877 53.940 52.037 0.044 0.000 0.620 145 A CB -0.860 18.171 19.000 0.051 0.000 0.819 145 A HN 0.547 nan 8.150 nan 0.000 0.442 146 E N -0.163 120.042 120.200 0.008 0.000 2.110 146 E HA -0.172 4.171 4.350 -0.012 0.000 0.193 146 E C 1.757 178.329 176.600 -0.046 0.000 0.988 146 E CA 1.221 57.560 56.400 -0.102 0.000 0.804 146 E CB -0.424 28.976 29.700 -0.500 0.000 0.745 146 E HN 0.417 nan 8.360 nan 0.000 0.458 147 L N 0.833 122.068 121.223 0.019 0.000 2.042 147 L HA -0.150 4.183 4.340 -0.012 0.000 0.210 147 L C 2.227 179.035 176.870 -0.104 0.000 1.076 147 L CA 2.239 57.038 54.840 -0.069 0.000 0.749 147 L CB -0.687 41.352 42.059 -0.033 0.000 0.893 147 L HN 0.160 nan 8.230 nan 0.000 0.432 148 E N -1.130 119.046 120.200 -0.040 0.000 2.051 148 E HA -0.260 4.082 4.350 -0.012 0.000 0.192 148 E C 2.394 178.972 176.600 -0.036 0.000 0.991 148 E CA 1.676 58.064 56.400 -0.020 0.000 0.799 148 E CB -0.775 28.936 29.700 0.017 0.000 0.748 148 E HN 0.635 nan 8.360 nan 0.000 0.449 149 C N 0.042 119.321 119.300 -0.036 0.000 2.398 149 C HA -0.108 4.345 4.460 -0.012 0.000 0.276 149 C C 2.795 177.730 174.990 -0.091 0.000 1.222 149 C CA 1.661 60.654 59.018 -0.042 0.000 1.746 149 C CB -1.356 26.372 27.740 -0.020 0.000 2.039 149 C HN 0.578 nan 8.230 nan 0.000 0.470 150 A N 0.194 122.939 122.820 -0.126 0.000 1.930 150 A HA -0.001 4.312 4.320 -0.012 0.000 0.217 150 A C 2.055 179.501 177.584 -0.231 0.000 1.175 150 A CA 1.661 53.575 52.037 -0.205 0.000 0.627 150 A CB -0.532 18.339 19.000 -0.215 0.000 0.815 150 A HN 0.582 nan 8.150 nan 0.000 0.443 151 I N 0.166 120.616 120.570 -0.201 0.000 2.439 151 I HA -0.123 4.040 4.170 -0.012 0.000 0.251 151 I C 2.174 178.220 176.117 -0.119 0.000 1.139 151 I CA 1.040 62.228 61.300 -0.187 0.000 1.438 151 I CB -1.228 36.646 38.000 -0.209 0.000 1.085 151 I HN 0.335 nan 8.210 nan 0.000 0.427 152 E N 0.860 121.014 120.200 -0.077 0.000 2.110 152 E HA -0.190 4.153 4.350 -0.012 0.000 0.193 152 E C 1.993 178.556 176.600 -0.061 0.000 0.988 152 E CA 0.884 57.263 56.400 -0.035 0.000 0.804 152 E CB -0.079 29.613 29.700 -0.014 0.000 0.745 152 E HN 0.468 nan 8.360 nan 0.000 0.458 153 E N 0.564 120.697 120.200 -0.111 0.000 2.077 153 E HA -0.106 4.237 4.350 -0.012 0.000 0.193 153 E C 2.373 178.898 176.600 -0.124 0.000 0.989 153 E CA 0.523 56.843 56.400 -0.133 0.000 0.800 153 E CB -0.378 29.193 29.700 -0.215 0.000 0.746 153 E HN 0.097 nan 8.360 nan 0.000 0.452 154 V N 1.963 121.785 119.914 -0.153 0.000 2.332 154 V HA -0.267 3.846 4.120 -0.012 0.000 0.248 154 V C 2.271 178.352 176.094 -0.022 0.000 1.055 154 V CA 1.865 64.105 62.300 -0.100 0.000 1.038 154 V CB -0.407 31.346 31.823 -0.118 0.000 0.651 154 V HN 0.248 nan 8.190 nan 0.000 0.450 155 K N -0.039 120.346 120.400 -0.024 0.000 2.097 155 K HA -0.159 4.154 4.320 -0.012 0.000 0.205 155 K C 2.225 178.837 176.600 0.020 0.000 1.050 155 K CA 1.232 57.527 56.287 0.013 0.000 0.938 155 K CB -0.227 32.292 32.500 0.032 0.000 0.718 155 K HN 0.438 nan 8.250 nan 0.000 0.442 156 K N 0.981 121.382 120.400 0.001 0.000 2.026 156 K HA -0.107 4.205 4.320 -0.012 0.000 0.208 156 K C 2.146 178.754 176.600 0.014 0.000 1.048 156 K CA 1.340 57.630 56.287 0.005 0.000 0.929 156 K CB -0.247 32.245 32.500 -0.013 0.000 0.713 156 K HN 0.079 nan 8.250 nan 0.000 0.439 157 I N 0.897 121.471 120.570 0.006 0.000 2.208 157 I HA -0.396 3.767 4.170 -0.012 0.000 0.245 157 I C 2.810 178.951 176.117 0.039 0.000 1.097 157 I CA 0.954 62.267 61.300 0.022 0.000 1.363 157 I CB -0.411 37.609 38.000 0.034 0.000 1.051 157 I HN 0.367 nan 8.210 nan 0.000 0.413 158 C N 0.230 119.557 119.300 0.044 0.000 2.432 158 C HA -0.177 4.276 4.460 -0.012 0.000 0.277 158 C C 3.262 178.291 174.990 0.064 0.000 1.249 158 C CA 1.756 60.804 59.018 0.050 0.000 1.725 158 C CB -0.879 26.890 27.740 0.048 0.000 2.028 158 C HN 0.497 nan 8.230 nan 0.000 0.477 159 S N 0.697 116.444 115.700 0.079 0.000 2.365 159 S HA -0.161 4.302 4.470 -0.012 0.000 0.225 159 S C 1.663 176.384 174.600 0.200 0.000 1.039 159 S CA 1.954 60.240 58.200 0.144 0.000 1.033 159 S CB -0.450 62.819 63.200 0.116 0.000 0.887 159 S HN 0.669 nan 8.310 nan 0.000 0.447 160 L N 0.716 122.005 121.223 0.111 0.000 2.046 160 L HA -0.098 4.235 4.340 -0.012 0.000 0.208 160 L C 2.734 179.656 176.870 0.088 0.000 1.077 160 L CA 1.254 56.151 54.840 0.095 0.000 0.747 160 L CB -0.414 41.671 42.059 0.043 0.000 0.896 160 L HN 0.215 nan 8.230 nan 0.000 0.432 161 R N -0.128 120.404 120.500 0.053 0.000 2.091 161 R HA -0.162 4.171 4.340 -0.012 0.000 0.238 161 R C 2.309 178.610 176.300 0.001 0.000 1.136 161 R CA 1.245 57.356 56.100 0.018 0.000 0.959 161 R CB -0.438 29.865 30.300 0.005 0.000 0.856 161 R HN 0.310 nan 8.270 nan 0.000 0.437 162 L N -0.315 120.920 121.223 0.021 0.000 2.046 162 L HA -0.212 4.120 4.340 -0.012 0.000 0.208 162 L C 2.243 179.037 176.870 -0.127 0.000 1.077 162 L CA 1.244 56.066 54.840 -0.031 0.000 0.747 162 L CB -0.442 41.581 42.059 -0.059 0.000 0.896 162 L HN 0.342 nan 8.230 nan 0.000 0.432 163 H N -1.557 117.520 119.070 0.013 0.000 2.547 163 H HA 0.041 4.590 4.556 -0.012 0.000 0.272 163 H C 2.110 177.430 175.328 -0.014 0.000 0.989 163 H CA 0.775 56.827 56.048 0.005 0.000 1.214 163 H CB 0.359 30.125 29.762 0.007 0.000 1.389 163 H HN 0.273 nan 8.280 nan 0.000 0.577 164 S N 0.232 115.961 115.700 0.048 0.000 2.548 164 S HA 0.120 4.583 4.470 -0.012 0.000 0.215 164 S C 1.113 175.678 174.600 -0.057 0.000 0.976 164 S CA -0.094 58.107 58.200 0.001 0.000 0.908 164 S CB 0.450 63.647 63.200 -0.006 0.000 0.781 164 S HN 0.152 nan 8.310 nan 0.000 0.519 165 I N 0.000 120.506 120.570 -0.106 0.000 2.984 165 I HA 0.000 4.163 4.170 -0.012 0.000 0.288 165 I CA 0.000 61.187 61.300 -0.189 0.000 1.566 165 I CB 0.000 37.775 38.000 -0.375 0.000 1.214 165 I HN 0.000 nan 8.210 nan 0.000 0.494