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 3o5y_1_A DATA FIRST_RESID 9 DATA SEQUENCE SLDDIINNXI DKLKLLVHFD RISFLLLANE TLKLSHVYPK GSHSLDIGST DATA SEQUENCE IPKEQSLYWS ALDQRQTIFR SLTDTQDNFY EKQYLAILDL KSILVIPIYS DATA SEQUENCE KNKRVGVLSI GRKQQIDWSL DDLAFLEQLT DHLAVSIENV E 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.595 174.600 -0.009 0.000 1.055 9 S CA 0.000 58.205 58.200 0.008 0.000 1.107 9 S CB 0.000 63.217 63.200 0.028 0.000 0.593 10 L N 1.285 122.516 121.223 0.012 0.000 2.083 10 L HA 0.078 4.419 4.340 0.001 0.000 0.209 10 L C 1.835 178.662 176.870 -0.072 0.000 1.083 10 L CA 2.292 57.123 54.840 -0.015 0.000 0.752 10 L CB -1.020 41.082 42.059 0.073 0.000 0.899 10 L HN 0.828 nan 8.230 nan 0.000 0.433 11 D N 0.088 120.522 120.400 0.057 0.000 2.126 11 D HA -0.217 4.423 4.640 0.001 0.000 0.190 11 D C 1.796 178.068 176.300 -0.046 0.000 1.001 11 D CA 1.746 55.809 54.000 0.104 0.000 0.841 11 D CB -0.217 40.692 40.800 0.181 0.000 0.949 11 D HN 0.448 nan 8.370 nan 0.000 0.446 12 D N -0.160 120.220 120.400 -0.034 0.000 2.144 12 D HA -0.061 4.580 4.640 0.001 0.000 0.200 12 D C 2.368 178.608 176.300 -0.099 0.000 0.978 12 D CA 0.262 54.233 54.000 -0.047 0.000 0.833 12 D CB -0.174 40.610 40.800 -0.026 0.000 0.961 12 D HN 0.292 nan 8.370 nan 0.000 0.470 13 I N 0.496 120.985 120.570 -0.134 0.000 2.163 13 I HA -0.272 3.899 4.170 0.001 0.000 0.243 13 I C 2.232 178.196 176.117 -0.256 0.000 1.085 13 I CA 0.843 62.035 61.300 -0.179 0.000 1.347 13 I CB -0.124 37.764 38.000 -0.187 0.000 1.044 13 I HN -0.072 nan 8.210 nan 0.000 0.408 14 I N 0.755 121.102 120.570 -0.371 0.000 2.163 14 I HA -0.275 3.896 4.170 0.001 0.000 0.240 14 I C 2.225 178.184 176.117 -0.263 0.000 1.081 14 I CA 1.418 62.443 61.300 -0.459 0.000 1.353 14 I CB -0.601 36.920 38.000 -0.797 0.000 1.054 14 I HN 0.208 nan 8.210 nan 0.000 0.407 15 N N 0.820 119.412 118.700 -0.180 0.000 2.149 15 N HA -0.157 4.584 4.740 0.001 0.000 0.188 15 N C 0.975 176.434 175.510 -0.085 0.000 1.019 15 N CA 0.663 53.666 53.050 -0.078 0.000 0.857 15 N CB -0.835 37.645 38.487 -0.013 0.000 0.997 15 N HN 0.425 nan 8.380 nan 0.000 0.426 19 D N 2.431 122.779 120.400 -0.086 0.000 2.178 19 D HA -0.137 4.503 4.640 0.001 0.000 0.201 19 D C 1.777 178.079 176.300 0.004 0.000 0.980 19 D CA 1.440 55.409 54.000 -0.052 0.000 0.842 19 D CB 0.069 40.845 40.800 -0.039 0.000 0.948 19 D HN 0.390 nan 8.370 nan 0.000 0.472 20 K N 0.104 120.515 120.400 0.019 0.000 2.076 20 K HA 0.064 4.385 4.320 0.001 0.000 0.204 20 K C 2.307 178.987 176.600 0.133 0.000 1.051 20 K CA 0.302 56.630 56.287 0.069 0.000 0.949 20 K CB 0.018 32.564 32.500 0.075 0.000 0.726 20 K HN 0.079 nan 8.250 nan 0.000 0.443 21 L N 1.231 122.540 121.223 0.143 0.000 2.046 21 L HA -0.204 4.137 4.340 0.001 0.000 0.208 21 L C 2.100 179.249 176.870 0.466 0.000 1.077 21 L CA 1.365 56.358 54.840 0.255 0.000 0.747 21 L CB -0.409 41.668 42.059 0.030 0.000 0.896 21 L HN 0.144 nan 8.230 nan 0.000 0.432 22 K N 0.151 120.780 120.400 0.381 0.000 2.173 22 K HA -0.200 4.121 4.320 0.001 0.000 0.207 22 K C 1.816 178.491 176.600 0.125 0.000 1.046 22 K CA 1.339 57.747 56.287 0.200 0.000 0.929 22 K CB -0.162 32.361 32.500 0.039 0.000 0.720 22 K HN 0.311 nan 8.250 nan 0.000 0.453 23 L N -0.363 120.929 121.223 0.115 0.000 2.554 23 L HA 0.085 4.426 4.340 0.001 0.000 0.225 23 L C 1.566 178.466 176.870 0.050 0.000 1.104 23 L CA 0.151 55.028 54.840 0.061 0.000 0.866 23 L CB 0.262 42.344 42.059 0.038 0.000 1.047 23 L HN 0.093 nan 8.230 nan 0.000 0.468 24 L N -1.842 119.436 121.223 0.092 0.000 2.766 24 L HA 0.288 4.629 4.340 0.001 0.000 0.241 24 L C -0.111 176.798 176.870 0.064 0.000 1.080 24 L CA 0.059 54.903 54.840 0.007 0.000 0.909 24 L CB 1.393 43.418 42.059 -0.058 0.000 1.277 24 L HN -0.161 nan 8.230 nan 0.000 0.510 25 V N -0.539 119.515 119.914 0.234 0.000 2.686 25 V HA 0.198 4.319 4.120 0.001 0.000 0.306 25 V C -0.629 175.736 176.094 0.451 0.000 1.065 25 V CA -0.749 61.755 62.300 0.341 0.000 0.894 25 V CB 1.945 34.034 31.823 0.444 0.000 1.004 25 V HN 0.158 nan 8.190 nan 0.000 0.424 26 H N 6.062 125.241 119.070 0.182 0.000 2.975 26 H HA 0.464 5.021 4.556 0.001 0.000 0.303 26 H C -1.107 174.362 175.328 0.236 0.000 1.023 26 H CA 0.100 56.199 56.048 0.085 0.000 1.473 26 H CB 0.412 30.131 29.762 -0.073 0.000 1.498 26 H HN 0.612 nan 8.280 nan 0.000 0.549 27 F N 3.271 123.207 119.950 -0.023 0.000 2.770 27 F HA 0.235 4.763 4.527 0.001 0.000 0.313 27 F C -1.031 174.827 175.800 0.097 0.000 1.154 27 F CA -1.060 56.911 58.000 -0.048 0.000 0.923 27 F CB 0.982 40.095 39.000 0.189 0.000 1.301 27 F HN 0.312 nan 8.300 nan 0.000 0.449 28 D N -0.239 120.246 120.400 0.142 0.000 2.455 28 D HA 0.126 4.767 4.640 0.001 0.000 0.228 28 D C 0.012 176.446 176.300 0.224 0.000 1.070 28 D CA 0.531 54.569 54.000 0.063 0.000 0.881 28 D CB 0.797 41.642 40.800 0.075 0.000 1.087 28 D HN 0.334 nan 8.370 nan 0.000 0.498 29 R N 0.875 121.654 120.500 0.465 0.000 2.584 29 R HA 0.492 4.833 4.340 0.001 0.000 0.276 29 R C -1.801 174.780 176.300 0.468 0.000 1.046 29 R CA -0.353 55.992 56.100 0.408 0.000 0.906 29 R CB 1.883 32.324 30.300 0.234 0.000 1.215 29 R HN -0.093 nan 8.270 nan 0.000 0.449 30 I N 2.229 123.053 120.570 0.423 0.000 2.647 30 I HA 0.330 4.500 4.170 0.001 0.000 0.295 30 I C -0.143 176.115 176.117 0.235 0.000 1.078 30 I CA -0.772 60.674 61.300 0.243 0.000 1.048 30 I CB 2.472 40.534 38.000 0.104 0.000 1.239 30 I HN 0.701 nan 8.210 nan 0.000 0.421 31 S N 4.565 120.363 115.700 0.163 0.000 2.570 31 S HA 0.731 5.202 4.470 0.001 0.000 0.286 31 S C -1.131 173.554 174.600 0.142 0.000 1.099 31 S CA -0.665 57.638 58.200 0.172 0.000 0.913 31 S CB 2.642 65.932 63.200 0.151 0.000 1.085 31 S HN 0.456 nan 8.310 nan 0.000 0.480 32 F N 1.909 121.880 119.950 0.034 0.000 2.520 32 F HA 0.810 5.338 4.527 0.002 0.000 0.322 32 F C -2.003 173.794 175.800 -0.005 0.000 1.103 32 F CA -1.165 56.822 58.000 -0.020 0.000 0.926 32 F CB 1.130 40.126 39.000 -0.007 0.000 1.154 32 F HN 0.594 nan 8.300 nan 0.000 0.453 33 L N 6.167 126.739 121.223 -1.085 0.000 2.362 33 L HA 0.554 4.895 4.340 0.001 0.000 0.271 33 L C -1.177 175.023 176.870 -1.116 0.000 1.002 33 L CA -0.569 53.758 54.840 -0.854 0.000 0.818 33 L CB 1.993 43.777 42.059 -0.458 0.000 1.298 33 L HN 0.642 nan 8.230 nan 0.000 0.420 34 L N 3.247 124.078 121.223 -0.654 0.000 2.341 34 L HA 0.532 4.873 4.340 0.001 0.000 0.278 34 L C -1.255 175.485 176.870 -0.217 0.000 1.005 34 L CA -0.938 53.668 54.840 -0.390 0.000 0.818 34 L CB 1.890 43.869 42.059 -0.134 0.000 1.259 34 L HN 0.507 nan 8.230 nan 0.000 0.418 35 L N 5.189 126.315 121.223 -0.161 0.000 2.255 35 L HA 0.653 4.993 4.340 0.001 0.000 0.289 35 L C -0.339 176.518 176.870 -0.021 0.000 1.046 35 L CA 0.129 54.908 54.840 -0.102 0.000 0.816 35 L CB 1.065 43.044 42.059 -0.133 0.000 1.197 35 L HN 0.646 nan 8.230 nan 0.000 0.427 36 A N 3.826 126.649 122.820 0.005 0.000 2.393 36 A HA 0.570 4.891 4.320 0.001 0.000 0.306 36 A C 0.054 177.663 177.584 0.041 0.000 1.050 36 A CA -0.599 51.453 52.037 0.025 0.000 0.724 36 A CB 0.800 19.813 19.000 0.023 0.000 1.248 36 A HN 0.736 nan 8.150 nan 0.000 0.424 37 N N 0.579 119.305 118.700 0.043 0.000 2.740 37 N HA -0.260 4.481 4.740 0.001 0.000 0.248 37 N C 0.641 176.190 175.510 0.065 0.000 1.062 37 N CA 2.585 55.661 53.050 0.044 0.000 0.704 37 N CB -1.403 37.103 38.487 0.031 0.000 0.968 37 N HN 1.892 nan 8.380 nan 0.000 0.547 38 E N -3.215 117.045 120.200 0.099 0.000 2.883 38 E HA -0.256 4.095 4.350 0.001 0.000 0.271 38 E C 0.016 176.757 176.600 0.236 0.000 1.049 38 E CA 1.936 58.437 56.400 0.168 0.000 0.817 38 E CB -2.315 27.438 29.700 0.088 0.000 1.407 38 E HN 0.542 nan 8.360 nan 0.000 0.434 39 T N -0.044 114.628 114.554 0.195 0.000 2.841 39 T HA 0.677 5.028 4.350 0.001 0.000 0.285 39 T C -0.081 174.708 174.700 0.148 0.000 0.991 39 T CA -0.466 61.752 62.100 0.197 0.000 0.966 39 T CB 1.409 70.333 68.868 0.092 0.000 0.962 39 T HN 0.497 nan 8.240 nan 0.000 0.438 40 L N 3.820 125.156 121.223 0.190 0.000 2.272 40 L HA 0.572 4.913 4.340 0.001 0.000 0.289 40 L C -0.507 176.352 176.870 -0.018 0.000 1.032 40 L CA -0.553 54.264 54.840 -0.039 0.000 0.810 40 L CB 0.955 42.860 42.059 -0.257 0.000 1.205 40 L HN 0.562 nan 8.230 nan 0.000 0.422 41 K N 4.915 125.265 120.400 -0.083 0.000 2.378 41 K HA 0.408 4.729 4.320 0.001 0.000 0.252 41 K C -0.723 175.808 176.600 -0.116 0.000 0.931 41 K CA -0.665 55.582 56.287 -0.066 0.000 0.794 41 K CB 2.702 35.171 32.500 -0.051 0.000 1.181 41 K HN 0.533 nan 8.250 nan 0.000 0.425 42 L N 2.915 124.092 121.223 -0.076 0.000 2.559 42 L HA -0.060 4.281 4.340 0.001 0.000 0.274 42 L C 0.696 177.503 176.870 -0.104 0.000 1.205 42 L CA 0.835 55.624 54.840 -0.085 0.000 0.907 42 L CB 0.543 42.564 42.059 -0.062 0.000 1.153 42 L HN 0.957 nan 8.230 nan 0.000 0.490 43 S N 2.728 118.379 115.700 -0.082 0.000 2.663 43 S HA 0.225 4.696 4.470 0.001 0.000 0.247 43 S C 0.390 174.880 174.600 -0.183 0.000 1.074 43 S CA -0.448 57.714 58.200 -0.063 0.000 0.955 43 S CB 0.455 63.703 63.200 0.080 0.000 0.901 43 S HN 0.735 nan 8.310 nan 0.000 0.505 44 H N 0.125 119.285 119.070 0.149 0.000 2.865 44 H HA 0.675 5.231 4.556 0.001 0.000 0.362 44 H C -1.755 173.689 175.328 0.195 0.000 1.114 44 H CA -0.529 55.635 56.048 0.193 0.000 1.208 44 H CB 2.310 32.226 29.762 0.257 0.000 1.727 44 H HN 0.082 nan 8.280 nan 0.000 0.534 45 V N 3.147 123.245 119.914 0.307 0.000 2.709 45 V HA 0.238 4.358 4.120 0.001 0.000 0.308 45 V C -1.249 175.047 176.094 0.337 0.000 1.062 45 V CA -0.864 61.619 62.300 0.304 0.000 0.901 45 V CB 2.537 34.554 31.823 0.323 0.000 1.003 45 V HN 0.685 nan 8.190 nan 0.000 0.425 46 Y N 6.212 126.639 120.300 0.212 0.000 2.406 46 Y HA 0.701 5.252 4.550 0.001 0.000 0.340 46 Y C -2.803 173.221 175.900 0.207 0.000 0.975 46 Y CA -2.496 55.724 58.100 0.201 0.000 1.056 46 Y CB 2.987 41.583 38.460 0.227 0.000 1.210 46 Y HN 0.469 nan 8.280 nan 0.000 0.448 47 P HA 0.174 nan 4.420 nan 0.000 0.269 47 P C 0.300 177.480 177.300 -0.200 0.000 1.215 47 P CA 0.578 63.199 63.100 -0.800 0.000 0.780 47 P CB 0.772 32.119 31.700 -0.588 0.000 0.898 48 K N 1.939 122.301 120.400 -0.063 0.000 2.113 48 K HA -0.147 4.174 4.320 0.001 0.000 0.208 48 K C 2.225 178.811 176.600 -0.024 0.000 1.047 48 K CA 2.348 58.664 56.287 0.048 0.000 0.928 48 K CB -1.966 30.580 32.500 0.076 0.000 0.716 48 K HN 0.703 nan 8.250 nan 0.000 0.446 49 G N 0.701 109.438 108.800 -0.105 0.000 2.484 49 G HA2 -0.006 3.954 3.960 0.001 0.000 0.218 49 G HA3 -0.006 3.954 3.960 0.001 0.000 0.218 49 G C 1.177 175.866 174.900 -0.351 0.000 1.130 49 G CA 1.019 46.004 45.100 -0.191 0.000 0.784 49 G HN 0.852 nan 8.290 nan 0.000 0.543 50 S N 1.173 116.733 115.700 -0.234 0.000 3.363 50 S HA 0.421 4.892 4.470 0.001 0.000 0.267 50 S C -0.167 174.394 174.600 -0.066 0.000 1.288 50 S CA -0.915 57.190 58.200 -0.157 0.000 0.948 50 S CB -0.552 62.606 63.200 -0.070 0.000 1.397 50 S HN 0.625 nan 8.310 nan 0.000 0.493 51 H N -1.121 117.972 119.070 0.038 0.000 2.996 51 H HA 0.501 5.058 4.556 0.001 0.000 0.368 51 H C -0.027 175.323 175.328 0.037 0.000 1.185 51 H CA -0.857 55.219 56.048 0.046 0.000 1.160 51 H CB 1.356 31.141 29.762 0.037 0.000 1.820 51 H HN 0.324 nan 8.280 nan 0.000 0.547 52 S N 1.650 117.476 115.700 0.210 0.000 2.456 52 S HA 0.174 4.645 4.470 0.001 0.000 0.224 52 S C 0.727 175.376 174.600 0.083 0.000 1.035 52 S CA -0.227 58.072 58.200 0.165 0.000 0.940 52 S CB 0.029 63.375 63.200 0.244 0.000 0.799 52 S HN 0.440 nan 8.310 nan 0.000 0.508 53 L N 2.837 124.041 121.223 -0.032 0.000 2.349 53 L HA 0.334 4.675 4.340 0.001 0.000 0.275 53 L C -0.295 176.488 176.870 -0.144 0.000 1.115 53 L CA -0.862 53.878 54.840 -0.167 0.000 0.820 53 L CB 0.565 42.463 42.059 -0.268 0.000 1.135 53 L HN 0.130 nan 8.230 nan 0.000 0.445 54 D N 2.363 122.679 120.400 -0.140 0.000 2.449 54 D HA 0.083 4.724 4.640 0.001 0.000 0.236 54 D C 0.337 176.455 176.300 -0.304 0.000 1.149 54 D CA -0.092 53.787 54.000 -0.203 0.000 0.878 54 D CB 0.637 41.379 40.800 -0.097 0.000 1.198 54 D HN 0.086 nan 8.370 nan 0.000 0.446 55 I N 1.236 121.567 120.570 -0.397 0.000 2.775 55 I HA 0.098 4.269 4.170 0.001 0.000 0.290 55 I C 1.860 177.882 176.117 -0.158 0.000 1.203 55 I CA 0.841 61.975 61.300 -0.275 0.000 1.433 55 I CB -0.213 37.650 38.000 -0.229 0.000 1.354 55 I HN 0.751 nan 8.210 nan 0.000 0.579 56 G N 4.446 113.173 108.800 -0.122 0.000 2.195 56 G HA2 -0.238 3.723 3.960 0.001 0.000 0.246 56 G HA3 -0.238 3.723 3.960 0.001 0.000 0.246 56 G C 0.496 175.360 174.900 -0.061 0.000 0.984 56 G CA 0.186 45.239 45.100 -0.079 0.000 0.633 56 G HN 0.598 nan 8.290 nan 0.000 0.525 57 S N 1.227 116.883 115.700 -0.073 0.000 2.558 57 S HA 0.449 4.919 4.470 0.001 0.000 0.288 57 S C 0.647 175.237 174.600 -0.016 0.000 1.318 57 S CA 0.746 58.918 58.200 -0.047 0.000 1.056 57 S CB 1.064 64.223 63.200 -0.067 0.000 0.853 57 S HN 0.455 nan 8.310 nan 0.000 0.505 58 T N 4.225 118.779 114.554 0.000 0.000 2.806 58 T HA 0.332 4.683 4.350 0.001 0.000 0.290 58 T C 0.112 174.830 174.700 0.029 0.000 0.966 58 T CA -0.467 61.647 62.100 0.022 0.000 1.060 58 T CB 0.192 69.069 68.868 0.016 0.000 0.927 58 T HN 0.298 nan 8.240 nan 0.000 0.485 59 I N 6.619 127.238 120.570 0.081 0.000 2.312 59 I HA 0.279 4.450 4.170 0.001 0.000 0.291 59 I C -1.870 174.306 176.117 0.098 0.000 1.031 59 I CA -3.343 58.002 61.300 0.075 0.000 1.293 59 I CB 0.518 38.633 38.000 0.192 0.000 1.403 59 I HN 0.333 nan 8.210 nan 0.000 0.484 60 P HA 0.215 nan 4.420 nan 0.000 0.274 60 P C 0.331 177.521 177.300 -0.183 0.000 1.231 60 P CA -0.426 62.534 63.100 -0.233 0.000 0.790 60 P CB 1.461 32.929 31.700 -0.386 0.000 0.951 61 K N 0.098 120.266 120.400 -0.387 0.000 2.062 61 K HA -0.090 4.231 4.320 0.001 0.000 0.205 61 K C 0.722 177.210 176.600 -0.188 0.000 1.051 61 K CA 0.925 56.897 56.287 -0.525 0.000 0.941 61 K CB -0.124 31.909 32.500 -0.778 0.000 0.719 61 K HN 0.476 nan 8.250 nan 0.000 0.440 62 E N 1.814 121.917 120.200 -0.161 0.000 2.480 62 E HA -0.118 4.232 4.350 0.001 0.000 0.258 62 E C -0.573 176.037 176.600 0.017 0.000 0.984 62 E CA 0.679 57.038 56.400 -0.069 0.000 0.930 62 E CB 0.206 29.868 29.700 -0.063 0.000 0.936 62 E HN 0.089 nan 8.360 nan 0.000 0.466 63 Q N 1.119 120.954 119.800 0.058 0.000 2.481 63 Q HA -0.255 4.086 4.340 0.001 0.000 0.258 63 Q C -0.782 175.342 176.000 0.206 0.000 0.961 63 Q CA 0.977 56.857 55.803 0.128 0.000 1.121 63 Q CB -1.663 27.160 28.738 0.141 0.000 1.503 63 Q HN 0.428 nan 8.270 nan 0.000 0.544 64 S N -0.124 115.683 115.700 0.179 0.000 2.452 64 S HA 0.364 4.835 4.470 0.001 0.000 0.284 64 S C 0.867 175.568 174.600 0.169 0.000 1.171 64 S CA -0.602 57.739 58.200 0.235 0.000 1.064 64 S CB 1.036 64.422 63.200 0.311 0.000 0.967 64 S HN 0.443 nan 8.310 nan 0.000 0.484 65 L N 5.740 126.997 121.223 0.058 0.000 2.046 65 L HA -0.086 4.255 4.340 0.001 0.000 0.208 65 L C 1.517 178.449 176.870 0.103 0.000 1.077 65 L CA 1.603 56.380 54.840 -0.104 0.000 0.747 65 L CB -0.391 41.369 42.059 -0.499 0.000 0.896 65 L HN 0.891 nan 8.230 nan 0.000 0.432 66 Y N -1.896 118.411 120.300 0.012 0.000 2.145 66 Y HA -0.334 4.216 4.550 0.001 0.000 0.286 66 Y C 2.360 178.187 175.900 -0.121 0.000 1.145 66 Y CA 1.029 59.081 58.100 -0.081 0.000 1.148 66 Y CB -0.449 37.941 38.460 -0.118 0.000 0.981 66 Y HN 0.258 nan 8.280 nan 0.000 0.507 67 W N -0.237 121.136 121.300 0.122 0.000 2.425 67 W HA -0.185 4.476 4.660 0.002 0.000 0.277 67 W C 2.891 179.413 176.519 0.004 0.000 1.231 67 W CA 1.382 58.748 57.345 0.036 0.000 1.248 67 W CB -0.346 29.118 29.460 0.007 0.000 1.117 67 W HN -0.091 nan 8.180 nan 0.000 0.568 68 S N 0.086 115.920 115.700 0.224 0.000 2.382 68 S HA -0.168 4.303 4.470 0.001 0.000 0.228 68 S C 1.987 176.622 174.600 0.057 0.000 1.027 68 S CA 1.555 59.823 58.200 0.113 0.000 0.991 68 S CB -0.487 62.747 63.200 0.057 0.000 0.823 68 S HN 0.155 nan 8.310 nan 0.000 0.469 69 A N 1.313 124.154 122.820 0.035 0.000 1.898 69 A HA 0.081 4.402 4.320 0.001 0.000 0.216 69 A C 2.218 179.774 177.584 -0.046 0.000 1.181 69 A CA 1.295 53.325 52.037 -0.011 0.000 0.620 69 A CB -0.770 18.214 19.000 -0.026 0.000 0.819 69 A HN 0.562 nan 8.150 nan 0.000 0.442 70 L N -0.516 120.673 121.223 -0.055 0.000 2.046 70 L HA -0.187 4.154 4.340 0.001 0.000 0.208 70 L C 2.127 178.968 176.870 -0.048 0.000 1.077 70 L CA 1.499 56.279 54.840 -0.101 0.000 0.747 70 L CB -0.572 41.382 42.059 -0.175 0.000 0.896 70 L HN 0.337 nan 8.230 nan 0.000 0.432 71 D N -0.396 120.044 120.400 0.066 0.000 2.117 71 D HA -0.189 4.452 4.640 0.001 0.000 0.198 71 D C 2.211 178.498 176.300 -0.022 0.000 0.982 71 D CA 1.170 55.200 54.000 0.051 0.000 0.828 71 D CB -0.113 40.741 40.800 0.091 0.000 0.967 71 D HN 0.396 nan 8.370 nan 0.000 0.464 72 Q N -0.150 119.636 119.800 -0.024 0.000 2.378 72 Q HA 0.101 4.442 4.340 0.001 0.000 0.205 72 Q C 0.076 176.032 176.000 -0.073 0.000 0.954 72 Q CA 0.022 55.804 55.803 -0.034 0.000 0.901 72 Q CB 0.287 29.018 28.738 -0.013 0.000 0.981 72 Q HN 0.154 nan 8.270 nan 0.000 0.483 73 R N 0.563 120.976 120.500 -0.146 0.000 3.525 73 R HA -0.194 4.147 4.340 0.001 0.000 0.276 73 R C -0.513 175.764 176.300 -0.038 0.000 1.116 73 R CA 0.474 56.425 56.100 -0.249 0.000 0.745 73 R CB -1.375 28.709 30.300 -0.360 0.000 1.185 73 R HN 0.297 nan 8.270 nan 0.000 0.454 74 Q N -0.503 119.290 119.800 -0.012 0.000 2.389 74 Q HA 0.310 4.651 4.340 0.001 0.000 0.277 74 Q C -0.902 175.106 176.000 0.013 0.000 1.082 74 Q CA -0.649 55.167 55.803 0.022 0.000 0.810 74 Q CB 2.179 30.924 28.738 0.011 0.000 1.374 74 Q HN 0.087 nan 8.270 nan 0.000 0.422 75 T N 3.223 117.784 114.554 0.010 0.000 2.834 75 T HA 0.358 4.709 4.350 0.001 0.000 0.298 75 T C -0.074 174.625 174.700 -0.002 0.000 0.966 75 T CA 0.230 62.320 62.100 -0.016 0.000 1.141 75 T CB -0.027 68.815 68.868 -0.043 0.000 0.905 75 T HN 0.313 nan 8.240 nan 0.000 0.535 76 I N 3.522 124.088 120.570 -0.008 0.000 2.433 76 I HA 0.454 4.625 4.170 0.001 0.000 0.292 76 I C -0.626 175.524 176.117 0.055 0.000 1.001 76 I CA -0.934 60.374 61.300 0.014 0.000 1.119 76 I CB 1.509 39.491 38.000 -0.030 0.000 1.289 76 I HN 0.524 nan 8.210 nan 0.000 0.438 77 F N 6.634 126.557 119.950 -0.046 0.000 2.443 77 F HA 0.695 5.223 4.527 0.001 0.000 0.335 77 F C -0.456 175.350 175.800 0.009 0.000 1.104 77 F CA -0.565 57.428 58.000 -0.012 0.000 1.013 77 F CB 1.124 40.142 39.000 0.030 0.000 1.136 77 F HN 0.327 nan 8.300 nan 0.000 0.470 78 R N 3.337 123.262 120.500 -0.958 0.000 2.538 78 R HA 0.334 4.675 4.340 0.001 0.000 0.292 78 R C -1.061 174.774 176.300 -0.776 0.000 1.008 78 R CA -0.527 55.159 56.100 -0.689 0.000 0.896 78 R CB 1.925 31.994 30.300 -0.385 0.000 1.187 78 R HN 0.691 nan 8.270 nan 0.000 0.440 79 S N 2.833 118.244 115.700 -0.482 0.000 2.549 79 S HA 0.134 4.604 4.470 0.001 0.000 0.283 79 S C 0.510 175.105 174.600 -0.008 0.000 1.320 79 S CA -0.305 57.807 58.200 -0.147 0.000 1.058 79 S CB 0.410 63.635 63.200 0.043 0.000 0.882 79 S HN 0.490 nan 8.310 nan 0.000 0.498 80 L N 4.901 126.145 121.223 0.035 0.000 2.611 80 L HA 0.180 4.521 4.340 0.001 0.000 0.229 80 L C 2.177 179.065 176.870 0.030 0.000 1.137 80 L CA 0.898 55.776 54.840 0.064 0.000 0.901 80 L CB -0.517 41.580 42.059 0.063 0.000 1.098 80 L HN 0.902 nan 8.230 nan 0.000 0.456 81 T N -5.968 108.609 114.554 0.038 0.000 3.040 81 T HA 0.066 4.417 4.350 0.001 0.000 0.250 81 T C 0.796 175.512 174.700 0.027 0.000 1.058 81 T CA -0.325 61.792 62.100 0.028 0.000 0.988 81 T CB -0.113 68.779 68.868 0.041 0.000 0.993 81 T HN 0.064 nan 8.240 nan 0.000 0.519 82 D N 2.561 122.984 120.400 0.039 0.000 2.348 82 D HA 0.085 4.726 4.640 0.001 0.000 0.259 82 D C 1.399 177.710 176.300 0.020 0.000 1.296 82 D CA 0.219 54.242 54.000 0.039 0.000 0.931 82 D CB 0.975 41.809 40.800 0.057 0.000 1.067 82 D HN 0.172 nan 8.370 nan 0.000 0.503 83 T N 2.602 117.160 114.554 0.007 0.000 2.897 83 T HA -0.203 4.147 4.350 0.001 0.000 0.271 83 T C 1.269 175.964 174.700 -0.008 0.000 1.084 83 T CA 1.434 63.528 62.100 -0.010 0.000 1.123 83 T CB 0.026 68.890 68.868 -0.008 0.000 0.865 83 T HN 0.472 nan 8.240 nan 0.000 0.496 84 Q N 0.278 120.083 119.800 0.009 0.000 2.246 84 Q HA 0.141 4.481 4.340 0.001 0.000 0.202 84 Q C -0.555 175.463 176.000 0.030 0.000 0.883 84 Q CA -0.009 55.802 55.803 0.014 0.000 0.952 84 Q CB 0.393 29.142 28.738 0.019 0.000 1.078 84 Q HN 0.424 nan 8.270 nan 0.000 0.493 85 D N 0.565 120.989 120.400 0.039 0.000 2.469 85 D HA 0.177 4.817 4.640 0.001 0.000 0.251 85 D C -1.250 175.092 176.300 0.070 0.000 1.173 85 D CA -0.415 53.640 54.000 0.091 0.000 0.882 85 D CB 0.626 41.506 40.800 0.134 0.000 1.129 85 D HN -0.109 nan 8.370 nan 0.000 0.549 86 N N 2.654 121.383 118.700 0.049 0.000 2.384 86 N HA 0.742 5.482 4.740 0.001 0.000 0.301 86 N C -1.415 174.150 175.510 0.092 0.000 1.133 86 N CA -0.485 52.515 53.050 -0.083 0.000 0.853 86 N CB 0.847 39.272 38.487 -0.103 0.000 1.241 86 N HN 0.326 nan 8.380 nan 0.000 0.502 87 F N -0.376 119.556 119.950 -0.030 0.000 2.713 87 F HA 0.323 4.850 4.527 0.000 0.000 0.311 87 F C 0.453 176.254 175.800 0.002 0.000 1.141 87 F CA -1.106 56.896 58.000 0.003 0.000 0.939 87 F CB 0.596 39.595 39.000 -0.002 0.000 1.325 87 F HN 0.467 nan 8.300 nan 0.000 0.453 88 Y N 0.935 121.322 120.300 0.144 0.000 2.165 88 Y HA -0.128 4.423 4.550 0.001 0.000 0.286 88 Y C 1.701 177.633 175.900 0.053 0.000 1.155 88 Y CA 2.529 60.670 58.100 0.068 0.000 1.164 88 Y CB 0.020 38.543 38.460 0.106 0.000 0.978 88 Y HN 0.743 nan 8.280 nan 0.000 0.513 89 E N 0.180 120.428 120.200 0.079 0.000 2.358 89 E HA -0.087 4.264 4.350 0.001 0.000 0.195 89 E C 1.943 178.444 176.600 -0.166 0.000 1.010 89 E CA 0.632 57.012 56.400 -0.034 0.000 0.856 89 E CB -0.100 29.498 29.700 -0.169 0.000 0.795 89 E HN 0.445 nan 8.360 nan 0.000 0.504 90 K N 1.343 121.393 120.400 -0.583 0.000 1.991 90 K HA -0.300 4.021 4.320 0.001 0.000 0.212 90 K C 2.171 178.491 176.600 -0.467 0.000 1.049 90 K CA 1.981 57.782 56.287 -0.809 0.000 0.932 90 K CB -0.068 31.571 32.500 -1.436 0.000 0.717 90 K HN 0.233 nan 8.250 nan 0.000 0.441 91 Q N -1.016 118.445 119.800 -0.565 0.000 2.234 91 Q HA -0.207 4.134 4.340 0.001 0.000 0.206 91 Q C 1.507 177.239 176.000 -0.446 0.000 0.980 91 Q CA 1.731 57.216 55.803 -0.529 0.000 0.869 91 Q CB -0.411 27.923 28.738 -0.673 0.000 0.912 91 Q HN 0.532 nan 8.270 nan 0.000 0.436 92 Y N 0.279 120.467 120.300 -0.186 0.000 2.475 92 Y HA 0.110 4.660 4.550 0.001 0.000 0.289 92 Y C 1.836 177.717 175.900 -0.032 0.000 1.121 92 Y CA 0.175 58.212 58.100 -0.104 0.000 1.257 92 Y CB 0.348 38.734 38.460 -0.122 0.000 1.026 92 Y HN 0.034 nan 8.280 nan 0.000 0.555 93 L N -1.147 120.121 121.223 0.076 0.000 2.145 93 L HA 0.029 4.370 4.340 0.001 0.000 0.201 93 L C 2.653 179.549 176.870 0.043 0.000 1.075 93 L CA 0.748 55.647 54.840 0.098 0.000 0.773 93 L CB -0.666 41.478 42.059 0.143 0.000 0.936 93 L HN 0.121 nan 8.230 nan 0.000 0.451 94 A N 0.258 123.060 122.820 -0.029 0.000 1.978 94 A HA -0.235 4.086 4.320 0.001 0.000 0.220 94 A C 2.243 179.814 177.584 -0.021 0.000 1.170 94 A CA 1.591 53.605 52.037 -0.037 0.000 0.636 94 A CB -0.762 18.181 19.000 -0.095 0.000 0.810 94 A HN 0.419 nan 8.150 nan 0.000 0.448 95 I N -0.614 119.941 120.570 -0.025 0.000 2.756 95 I HA -0.091 4.080 4.170 0.001 0.000 0.262 95 I C 1.022 177.148 176.117 0.014 0.000 1.225 95 I CA 0.795 62.088 61.300 -0.011 0.000 1.472 95 I CB 0.037 38.033 38.000 -0.005 0.000 1.094 95 I HN 0.275 nan 8.210 nan 0.000 0.454 96 L N 0.707 121.950 121.223 0.034 0.000 2.653 96 L HA 0.101 4.442 4.340 0.001 0.000 0.232 96 L C 0.088 176.980 176.870 0.036 0.000 1.169 96 L CA -0.044 54.820 54.840 0.040 0.000 0.951 96 L CB -0.363 41.736 42.059 0.067 0.000 1.181 96 L HN 0.197 nan 8.230 nan 0.000 0.460 97 D N -0.036 120.380 120.400 0.027 0.000 3.012 97 D HA -0.180 4.461 4.640 0.001 0.000 0.222 97 D C 0.062 176.390 176.300 0.046 0.000 1.167 97 D CA 0.875 54.892 54.000 0.028 0.000 0.854 97 D CB -1.357 39.456 40.800 0.023 0.000 1.107 97 D HN 0.291 nan 8.370 nan 0.000 0.421 98 L N -0.116 121.143 121.223 0.061 0.000 2.375 98 L HA 0.245 4.586 4.340 0.001 0.000 0.271 98 L C 1.765 178.681 176.870 0.076 0.000 1.107 98 L CA -0.094 54.797 54.840 0.086 0.000 0.806 98 L CB 0.977 43.107 42.059 0.118 0.000 1.146 98 L HN -0.209 nan 8.230 nan 0.000 0.447 99 K N 0.441 120.895 120.400 0.090 0.000 2.402 99 K HA 0.181 4.502 4.320 0.001 0.000 0.204 99 K C -0.113 176.546 176.600 0.098 0.000 1.056 99 K CA 0.089 56.426 56.287 0.083 0.000 1.069 99 K CB 1.072 33.620 32.500 0.079 0.000 0.888 99 K HN 0.535 nan 8.250 nan 0.000 0.546 100 S N 0.627 116.402 115.700 0.125 0.000 2.543 100 S HA 0.521 4.992 4.470 0.001 0.000 0.273 100 S C -2.084 172.616 174.600 0.166 0.000 1.152 100 S CA -0.775 57.506 58.200 0.134 0.000 0.910 100 S CB 1.129 64.512 63.200 0.304 0.000 1.105 100 S HN 0.123 nan 8.310 nan 0.000 0.465 101 I N 3.950 124.540 120.570 0.034 0.000 2.533 101 I HA 0.698 4.869 4.170 0.001 0.000 0.290 101 I C -1.680 174.475 176.117 0.064 0.000 1.056 101 I CA -0.703 60.666 61.300 0.113 0.000 1.057 101 I CB 1.837 39.922 38.000 0.143 0.000 1.240 101 I HN 0.694 nan 8.210 nan 0.000 0.423 102 L N 8.526 129.825 121.223 0.127 0.000 2.313 102 L HA 0.712 5.053 4.340 0.001 0.000 0.283 102 L C -1.362 175.455 176.870 -0.089 0.000 1.013 102 L CA -0.379 54.443 54.840 -0.029 0.000 0.816 102 L CB 1.621 43.435 42.059 -0.409 0.000 1.236 102 L HN 0.361 nan 8.230 nan 0.000 0.419 103 V N 7.046 126.909 119.914 -0.085 0.000 2.326 103 V HA 0.446 4.566 4.120 0.001 0.000 0.281 103 V C 0.000 176.022 176.094 -0.120 0.000 1.015 103 V CA -0.385 61.852 62.300 -0.105 0.000 0.823 103 V CB 1.217 33.027 31.823 -0.022 0.000 1.009 103 V HN 0.583 nan 8.190 nan 0.000 0.436 104 I N 7.857 128.338 120.570 -0.149 0.000 2.328 104 I HA 0.365 4.536 4.170 0.001 0.000 0.287 104 I C -2.216 173.849 176.117 -0.088 0.000 1.012 104 I CA -2.039 59.193 61.300 -0.113 0.000 1.195 104 I CB 2.310 40.230 38.000 -0.135 0.000 1.350 104 I HN 0.382 nan 8.210 nan 0.000 0.464 105 P HA 0.213 nan 4.420 nan 0.000 0.276 105 P C -0.602 176.759 177.300 0.102 0.000 1.235 105 P CA 0.025 63.119 63.100 -0.009 0.000 0.772 105 P CB 0.937 32.633 31.700 -0.005 0.000 0.871 106 I N 5.570 126.184 120.570 0.074 0.000 2.307 106 I HA 0.303 4.474 4.170 0.001 0.000 0.289 106 I C 0.124 176.356 176.117 0.193 0.000 1.021 106 I CA -0.716 60.642 61.300 0.096 0.000 1.224 106 I CB 0.088 38.142 38.000 0.090 0.000 1.376 106 I HN 0.382 nan 8.210 nan 0.000 0.470 107 Y N 3.735 124.001 120.300 -0.057 0.000 2.524 107 Y HA 0.781 5.332 4.550 0.002 0.000 0.347 107 Y C -0.101 175.769 175.900 -0.050 0.000 1.005 107 Y CA -1.080 56.992 58.100 -0.047 0.000 1.025 107 Y CB 1.248 39.682 38.460 -0.043 0.000 1.275 107 Y HN 0.514 nan 8.280 nan 0.000 0.460 108 S N 1.439 117.170 115.700 0.051 0.000 2.745 108 S HA 0.289 4.760 4.470 0.001 0.000 0.292 108 S C 0.805 175.407 174.600 0.003 0.000 1.127 108 S CA -0.357 57.822 58.200 -0.036 0.000 1.007 108 S CB 1.400 64.596 63.200 -0.008 0.000 1.165 108 S HN 0.956 nan 8.310 nan 0.000 0.544 109 K N 0.458 120.844 120.400 -0.025 0.000 2.280 109 K HA -0.064 4.257 4.320 0.001 0.000 0.202 109 K C 1.094 177.715 176.600 0.035 0.000 1.047 109 K CA 1.425 57.712 56.287 -0.000 0.000 0.942 109 K CB -0.423 32.065 32.500 -0.020 0.000 0.739 109 K HN 0.419 nan 8.250 nan 0.000 0.457 110 N N 1.112 119.833 118.700 0.035 0.000 2.428 110 N HA 0.007 4.748 4.740 0.001 0.000 0.181 110 N C 0.037 175.579 175.510 0.053 0.000 1.028 110 N CA 0.888 53.960 53.050 0.037 0.000 0.877 110 N CB 0.335 38.836 38.487 0.024 0.000 1.064 110 N HN 0.402 nan 8.380 nan 0.000 0.434 111 K N -0.207 120.234 120.400 0.069 0.000 2.548 111 K HA 0.493 4.814 4.320 0.001 0.000 0.282 111 K C -1.164 175.496 176.600 0.100 0.000 1.006 111 K CA -0.818 55.510 56.287 0.068 0.000 0.892 111 K CB 1.762 34.290 32.500 0.046 0.000 1.499 111 K HN -0.279 nan 8.250 nan 0.000 0.433 112 R N 0.541 121.078 120.500 0.062 0.000 2.490 112 R HA 0.212 4.552 4.340 0.001 0.000 0.280 112 R C 0.369 176.690 176.300 0.036 0.000 1.077 112 R CA -0.345 55.784 56.100 0.048 0.000 1.065 112 R CB 1.030 31.311 30.300 -0.032 0.000 1.003 112 R HN 0.462 nan 8.270 nan 0.000 0.470 113 V N 0.696 120.637 119.914 0.044 0.000 3.219 113 V HA 0.378 4.498 4.120 0.001 0.000 0.240 113 V C 0.776 176.875 176.094 0.007 0.000 1.222 113 V CA 1.265 63.593 62.300 0.047 0.000 1.181 113 V CB 0.854 32.726 31.823 0.080 0.000 0.941 113 V HN 1.033 nan 8.190 nan 0.000 0.471 114 G N -0.674 108.102 108.800 -0.041 0.000 2.356 114 G HA2 0.449 4.410 3.960 0.001 0.000 0.281 114 G HA3 0.449 4.410 3.960 0.001 0.000 0.281 114 G C -2.089 172.691 174.900 -0.200 0.000 1.246 114 G CA 0.072 45.061 45.100 -0.185 0.000 0.889 114 G HN 0.014 nan 8.290 nan 0.000 0.486 115 V N 0.121 119.845 119.914 -0.316 0.000 2.760 115 V HA 0.687 4.808 4.120 0.001 0.000 0.309 115 V C -1.100 174.862 176.094 -0.221 0.000 1.077 115 V CA -0.645 61.477 62.300 -0.298 0.000 0.910 115 V CB 1.817 33.359 31.823 -0.469 0.000 1.008 115 V HN 0.855 nan 8.190 nan 0.000 0.424 116 L N 3.418 124.555 121.223 -0.143 0.000 2.313 116 L HA 0.747 5.088 4.340 0.001 0.000 0.283 116 L C -0.010 176.735 176.870 -0.209 0.000 1.013 116 L CA 0.464 55.248 54.840 -0.094 0.000 0.816 116 L CB 1.856 43.885 42.059 -0.051 0.000 1.236 116 L HN 0.679 nan 8.230 nan 0.000 0.419 117 S N 6.072 121.655 115.700 -0.195 0.000 2.530 117 S HA 0.685 5.156 4.470 0.001 0.000 0.322 117 S C -0.708 173.886 174.600 -0.010 0.000 1.085 117 S CA -0.579 57.527 58.200 -0.158 0.000 1.096 117 S CB 0.216 63.285 63.200 -0.218 0.000 0.988 117 S HN 0.498 nan 8.310 nan 0.000 0.466 118 I N 4.276 124.856 120.570 0.016 0.000 2.389 118 I HA 0.494 4.664 4.170 0.001 0.000 0.288 118 I C 0.702 176.985 176.117 0.275 0.000 0.999 118 I CA -0.841 60.524 61.300 0.108 0.000 1.129 118 I CB 1.822 39.832 38.000 0.016 0.000 1.288 118 I HN 0.677 nan 8.210 nan 0.000 0.444 119 G N 5.622 114.615 108.800 0.320 0.000 2.400 119 G HA2 0.742 4.703 3.960 0.001 0.000 0.333 119 G HA3 0.742 4.703 3.960 0.001 0.000 0.333 119 G C -0.726 174.356 174.900 0.303 0.000 1.143 119 G CA -0.645 44.637 45.100 0.305 0.000 0.914 119 G HN 0.553 nan 8.290 nan 0.000 0.480 120 R N 0.769 121.408 120.500 0.233 0.000 2.686 120 R HA 0.307 4.647 4.340 0.001 0.000 0.286 120 R C 0.554 176.917 176.300 0.104 0.000 0.969 120 R CA -0.837 55.325 56.100 0.103 0.000 0.898 120 R CB 2.724 33.008 30.300 -0.026 0.000 1.183 120 R HN 0.506 nan 8.270 nan 0.000 0.456 121 K N 0.994 121.444 120.400 0.083 0.000 2.167 121 K HA -0.042 4.279 4.320 0.001 0.000 0.203 121 K C 0.236 176.881 176.600 0.077 0.000 1.052 121 K CA 1.074 57.408 56.287 0.078 0.000 0.956 121 K CB 0.316 32.855 32.500 0.067 0.000 0.735 121 K HN 0.436 nan 8.250 nan 0.000 0.451 122 Q N 0.805 120.656 119.800 0.086 0.000 2.245 122 Q HA 0.178 4.518 4.340 0.001 0.000 0.256 122 Q C -0.637 175.414 176.000 0.085 0.000 0.942 122 Q CA -0.369 55.484 55.803 0.083 0.000 0.896 122 Q CB 1.779 30.572 28.738 0.092 0.000 1.272 122 Q HN 0.036 nan 8.270 nan 0.000 0.442 123 Q N 2.529 122.380 119.800 0.087 0.000 2.664 123 Q HA 0.230 4.570 4.340 0.001 0.000 0.223 123 Q C -0.844 175.203 176.000 0.078 0.000 1.298 123 Q CA 0.122 55.992 55.803 0.112 0.000 0.965 123 Q CB -0.070 28.743 28.738 0.126 0.000 1.510 123 Q HN 0.463 nan 8.270 nan 0.000 0.567 124 I N 1.963 122.553 120.570 0.032 0.000 2.378 124 I HA 0.145 4.316 4.170 0.001 0.000 0.291 124 I C 0.029 176.068 176.117 -0.131 0.000 0.992 124 I CA -0.842 60.440 61.300 -0.029 0.000 1.154 124 I CB 1.523 39.525 38.000 0.003 0.000 1.315 124 I HN 0.212 nan 8.210 nan 0.000 0.448 125 D N 4.806 125.145 120.400 -0.102 0.000 2.478 125 D HA -0.071 4.570 4.640 0.001 0.000 0.234 125 D C -0.699 175.469 176.300 -0.220 0.000 1.154 125 D CA 0.444 54.356 54.000 -0.146 0.000 0.874 125 D CB 0.544 41.294 40.800 -0.083 0.000 1.198 125 D HN 0.260 nan 8.370 nan 0.000 0.455 126 W N 1.446 122.648 121.300 -0.163 0.000 2.311 126 W HA 0.155 4.816 4.660 0.001 0.000 0.310 126 W C 1.051 177.530 176.519 -0.068 0.000 1.274 126 W CA -0.473 56.819 57.345 -0.088 0.000 1.215 126 W CB 0.495 29.882 29.460 -0.122 0.000 1.227 126 W HN 0.189 nan 8.180 nan 0.000 0.523 127 S N 3.721 119.529 115.700 0.179 0.000 2.614 127 S HA 0.140 4.611 4.470 0.001 0.000 0.265 127 S C 0.940 175.626 174.600 0.144 0.000 1.303 127 S CA -0.821 57.449 58.200 0.117 0.000 1.000 127 S CB 0.986 64.234 63.200 0.079 0.000 0.935 127 S HN 0.673 nan 8.310 nan 0.000 0.551 128 L N 0.259 121.536 121.223 0.090 0.000 2.046 128 L HA -0.120 4.221 4.340 0.001 0.000 0.208 128 L C 1.624 178.552 176.870 0.097 0.000 1.077 128 L CA 2.023 56.910 54.840 0.078 0.000 0.747 128 L CB -0.944 41.146 42.059 0.050 0.000 0.896 128 L HN 0.738 nan 8.230 nan 0.000 0.432 129 D N 0.245 120.703 120.400 0.095 0.000 2.104 129 D HA -0.209 4.431 4.640 0.001 0.000 0.194 129 D C 1.729 178.130 176.300 0.169 0.000 0.994 129 D CA 1.485 55.548 54.000 0.105 0.000 0.830 129 D CB -0.169 40.670 40.800 0.065 0.000 0.959 129 D HN 0.399 nan 8.370 nan 0.000 0.452 130 D N 0.210 120.734 120.400 0.207 0.000 2.117 130 D HA -0.051 4.590 4.640 0.001 0.000 0.198 130 D C 2.403 178.876 176.300 0.290 0.000 0.982 130 D CA 0.320 54.510 54.000 0.317 0.000 0.828 130 D CB -0.306 40.764 40.800 0.450 0.000 0.967 130 D HN 0.210 nan 8.370 nan 0.000 0.464 131 L N 0.561 121.903 121.223 0.199 0.000 2.056 131 L HA -0.111 4.230 4.340 0.001 0.000 0.207 131 L C 2.505 179.404 176.870 0.048 0.000 1.078 131 L CA 1.132 56.010 54.840 0.063 0.000 0.749 131 L CB -0.427 41.646 42.059 0.023 0.000 0.901 131 L HN -0.032 nan 8.230 nan 0.000 0.433 132 A N -0.112 122.760 122.820 0.087 0.000 1.902 132 A HA -0.268 4.053 4.320 0.001 0.000 0.217 132 A C 2.214 179.852 177.584 0.089 0.000 1.181 132 A CA 1.609 53.687 52.037 0.069 0.000 0.623 132 A CB -0.874 18.174 19.000 0.081 0.000 0.818 132 A HN 0.411 nan 8.150 nan 0.000 0.443 133 F N 0.506 120.467 119.950 0.017 0.000 2.102 133 F HA -0.155 4.373 4.527 0.001 0.000 0.298 133 F C 1.950 177.750 175.800 -0.001 0.000 1.105 133 F CA 1.830 59.842 58.000 0.019 0.000 1.239 133 F CB -0.222 38.803 39.000 0.042 0.000 0.991 133 F HN 0.143 nan 8.300 nan 0.000 0.474 134 L N 0.556 121.747 121.223 -0.054 0.000 2.042 134 L HA -0.222 4.119 4.340 0.001 0.000 0.210 134 L C 2.975 179.707 176.870 -0.230 0.000 1.076 134 L CA 1.851 56.576 54.840 -0.192 0.000 0.749 134 L CB -1.516 40.474 42.059 -0.114 0.000 0.893 134 L HN 0.405 nan 8.230 nan 0.000 0.432 135 E N 0.026 120.128 120.200 -0.163 0.000 2.077 135 E HA -0.282 4.069 4.350 0.001 0.000 0.193 135 E C 2.053 178.537 176.600 -0.193 0.000 0.989 135 E CA 1.356 57.661 56.400 -0.158 0.000 0.800 135 E CB -0.710 28.924 29.700 -0.110 0.000 0.746 135 E HN 0.585 nan 8.360 nan 0.000 0.452 136 Q N 0.109 119.793 119.800 -0.193 0.000 2.046 136 Q HA -0.099 4.241 4.340 0.001 0.000 0.200 136 Q C 2.299 178.193 176.000 -0.178 0.000 0.975 136 Q CA 1.431 57.127 55.803 -0.179 0.000 0.836 136 Q CB -0.373 28.301 28.738 -0.107 0.000 0.896 136 Q HN 0.509 nan 8.270 nan 0.000 0.428 137 L N 1.729 122.761 121.223 -0.318 0.000 2.046 137 L HA -0.136 4.205 4.340 0.001 0.000 0.208 137 L C 2.430 179.182 176.870 -0.197 0.000 1.077 137 L CA 2.463 57.118 54.840 -0.308 0.000 0.747 137 L CB -1.101 40.608 42.059 -0.583 0.000 0.896 137 L HN 0.516 nan 8.230 nan 0.000 0.432 138 T N -4.560 109.866 114.554 -0.214 0.000 2.985 138 T HA -0.106 4.245 4.350 0.001 0.000 0.266 138 T C 1.479 176.072 174.700 -0.179 0.000 1.076 138 T CA 0.776 62.770 62.100 -0.176 0.000 1.135 138 T CB -0.242 68.530 68.868 -0.160 0.000 0.890 138 T HN 0.191 nan 8.240 nan 0.000 0.480 139 D N 1.046 121.308 120.400 -0.230 0.000 2.144 139 D HA -0.095 4.546 4.640 0.001 0.000 0.199 139 D C 2.106 178.231 176.300 -0.290 0.000 0.984 139 D CA 1.079 54.900 54.000 -0.298 0.000 0.834 139 D CB -0.403 40.177 40.800 -0.367 0.000 0.955 139 D HN 0.521 nan 8.370 nan 0.000 0.465 140 H N 0.139 119.111 119.070 -0.163 0.000 2.423 140 H HA 0.007 4.564 4.556 0.002 0.000 0.297 140 H C 2.268 177.514 175.328 -0.137 0.000 1.075 140 H CA 0.280 56.245 56.048 -0.138 0.000 1.342 140 H CB -0.060 29.620 29.762 -0.136 0.000 1.395 140 H HN 0.136 nan 8.280 nan 0.000 0.530 141 L N 0.611 121.804 121.223 -0.049 0.000 2.083 141 L HA -0.137 4.204 4.340 0.001 0.000 0.209 141 L C 2.474 179.285 176.870 -0.097 0.000 1.083 141 L CA 1.329 56.105 54.840 -0.106 0.000 0.752 141 L CB -0.625 41.337 42.059 -0.161 0.000 0.899 141 L HN 0.168 nan 8.230 nan 0.000 0.433 142 A N -0.690 122.076 122.820 -0.090 0.000 1.933 142 A HA -0.154 4.166 4.320 0.001 0.000 0.218 142 A C 2.219 179.774 177.584 -0.049 0.000 1.175 142 A CA 1.758 53.758 52.037 -0.060 0.000 0.628 142 A CB -0.723 18.228 19.000 -0.080 0.000 0.814 142 A HN 0.323 nan 8.150 nan 0.000 0.444 143 V N -0.168 119.711 119.914 -0.059 0.000 2.295 143 V HA -0.220 3.901 4.120 0.001 0.000 0.246 143 V C 2.768 178.846 176.094 -0.027 0.000 1.049 143 V CA 2.334 64.611 62.300 -0.037 0.000 1.024 143 V CB -0.930 30.877 31.823 -0.027 0.000 0.648 143 V HN 0.550 nan 8.190 nan 0.000 0.447 144 S N -0.125 115.555 115.700 -0.033 0.000 2.382 144 S HA -0.108 4.363 4.470 0.001 0.000 0.228 144 S C 1.878 176.449 174.600 -0.048 0.000 1.027 144 S CA 1.635 59.809 58.200 -0.043 0.000 0.991 144 S CB -0.335 62.827 63.200 -0.064 0.000 0.823 144 S HN 0.502 nan 8.310 nan 0.000 0.469 145 I N 1.093 121.631 120.570 -0.053 0.000 2.286 145 I HA -0.142 4.029 4.170 0.001 0.000 0.245 145 I C 2.664 178.779 176.117 -0.004 0.000 1.104 145 I CA 1.126 62.405 61.300 -0.036 0.000 1.397 145 I CB -0.263 37.723 38.000 -0.023 0.000 1.072 145 I HN 0.329 nan 8.210 nan 0.000 0.417 146 E N 1.096 121.294 120.200 -0.002 0.000 2.110 146 E HA -0.213 4.137 4.350 0.001 0.000 0.193 146 E C 1.574 178.175 176.600 0.002 0.000 0.988 146 E CA 0.997 57.400 56.400 0.006 0.000 0.804 146 E CB 0.104 29.806 29.700 0.003 0.000 0.745 146 E HN 0.384 nan 8.360 nan 0.000 0.458 147 N N 0.030 118.726 118.700 -0.006 0.000 2.521 147 N HA -0.049 4.691 4.740 0.001 0.000 0.188 147 N C 1.192 176.698 175.510 -0.006 0.000 1.146 147 N CA 0.167 53.213 53.050 -0.006 0.000 0.893 147 N CB 0.705 39.185 38.487 -0.010 0.000 0.975 147 N HN 0.084 nan 8.380 nan 0.000 0.451 148 V N 0.920 120.831 119.914 -0.005 0.000 2.446 148 V HA -0.036 4.085 4.120 0.001 0.000 0.244 148 V C 1.374 177.473 176.094 0.007 0.000 1.039 148 V CA 1.821 64.121 62.300 -0.001 0.000 1.045 148 V CB -0.140 31.682 31.823 -0.001 0.000 0.681 148 V HN 0.394 nan 8.190 nan 0.000 0.459 149 E N 0.000 120.207 120.200 0.012 0.000 2.725 149 E HA 0.000 4.351 4.350 0.001 0.000 0.291 149 E CA 0.000 56.409 56.400 0.016 0.000 0.976 149 E CB 0.000 29.714 29.700 0.023 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440