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 1ye5_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLPPDITFDS LALIKMHSQN MKRILEVTLA KFTVNLSIVT VYRYLTARAY DATA SEQUENCE LKKNIEAEFE ILKDIYNIVP LLDDIAIKAA QIEANLIKKE ITLDMEDIIT DATA SEQUENCE ATTAIYTNSL LVTDDPKRYE PIRRFGLDTM PLDKFIKEVE LMVEKEL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.354 177.300 0.089 0.000 1.155 2 P CA 0.000 63.134 63.100 0.057 0.000 0.800 2 P CB 0.000 31.728 31.700 0.047 0.000 0.726 3 L N 1.366 122.682 121.223 0.155 0.000 2.343 3 L HA 0.542 4.866 4.340 -0.027 0.000 0.275 3 L C -1.698 175.329 176.870 0.262 0.000 1.056 3 L CA -1.646 53.325 54.840 0.217 0.000 0.804 3 L CB 1.064 43.311 42.059 0.313 0.000 1.203 3 L HN 0.335 nan 8.230 nan 0.000 0.440 4 P HA 0.191 nan 4.420 nan 0.000 0.274 4 P C -2.318 175.162 177.300 0.301 0.000 1.246 4 P CA -1.328 61.873 63.100 0.169 0.000 0.795 4 P CB 0.436 32.185 31.700 0.081 0.000 1.006 5 P HA -0.048 nan 4.420 nan 0.000 0.219 5 P C -0.144 177.322 177.300 0.278 0.000 1.150 5 P CA 1.235 64.486 63.100 0.251 0.000 0.814 5 P CB 0.380 32.137 31.700 0.095 0.000 0.787 6 D N 1.364 121.850 120.400 0.143 0.000 2.233 6 D HA 0.387 5.011 4.640 -0.027 0.000 0.240 6 D C 0.521 176.809 176.300 -0.021 0.000 1.074 6 D CA -0.144 53.898 54.000 0.070 0.000 0.838 6 D CB 1.800 42.614 40.800 0.023 0.000 1.124 6 D HN 0.227 nan 8.370 nan 0.000 0.475 7 I N -1.756 118.757 120.570 -0.095 0.000 3.191 7 I HA 0.723 4.877 4.170 -0.027 0.000 0.313 7 I C -0.780 175.110 176.117 -0.378 0.000 1.193 7 I CA -0.610 60.498 61.300 -0.319 0.000 0.968 7 I CB 2.769 40.432 38.000 -0.561 0.000 1.262 7 I HN 0.170 nan 8.210 nan 0.000 0.456 8 T N 1.155 115.343 114.554 -0.609 0.000 2.792 8 T HA 0.734 5.068 4.350 -0.027 0.000 0.303 8 T C -1.907 172.283 174.700 -0.849 0.000 1.310 8 T CA -0.383 61.397 62.100 -0.534 0.000 1.007 8 T CB 1.376 70.084 68.868 -0.266 0.000 1.335 8 T HN 0.510 nan 8.240 nan 0.000 0.504 9 F N 1.364 121.162 119.950 -0.253 0.000 2.603 9 F HA 0.527 5.037 4.527 -0.029 0.000 0.317 9 F C 0.028 175.724 175.800 -0.173 0.000 1.066 9 F CA -0.905 56.955 58.000 -0.234 0.000 0.941 9 F CB 1.591 40.455 39.000 -0.226 0.000 1.291 9 F HN 0.611 nan 8.300 nan 0.000 0.472 10 D N -0.961 119.487 120.400 0.080 0.000 2.432 10 D HA 0.248 4.871 4.640 -0.027 0.000 0.258 10 D C 1.017 177.359 176.300 0.070 0.000 1.146 10 D CA -0.337 53.704 54.000 0.068 0.000 1.015 10 D CB 0.570 41.457 40.800 0.144 0.000 1.107 10 D HN 0.451 nan 8.370 nan 0.000 0.529 11 S N -0.110 115.620 115.700 0.050 0.000 2.365 11 S HA -0.272 4.182 4.470 -0.027 0.000 0.225 11 S C 1.843 176.481 174.600 0.064 0.000 1.039 11 S CA 1.052 59.281 58.200 0.048 0.000 1.033 11 S CB -0.713 62.490 63.200 0.006 0.000 0.887 11 S HN 0.476 nan 8.310 nan 0.000 0.447 12 L N 2.300 123.552 121.223 0.048 0.000 2.042 12 L HA 0.088 4.412 4.340 -0.027 0.000 0.210 12 L C 2.685 179.586 176.870 0.052 0.000 1.076 12 L CA 1.845 56.709 54.840 0.040 0.000 0.749 12 L CB -1.351 40.730 42.059 0.037 0.000 0.893 12 L HN 0.378 nan 8.230 nan 0.000 0.432 13 A N -0.989 121.872 122.820 0.068 0.000 1.930 13 A HA -0.151 4.153 4.320 -0.027 0.000 0.217 13 A C 2.219 179.765 177.584 -0.064 0.000 1.175 13 A CA 1.644 53.716 52.037 0.057 0.000 0.627 13 A CB -0.902 18.207 19.000 0.181 0.000 0.815 13 A HN 0.465 nan 8.150 nan 0.000 0.443 14 L N -0.045 121.142 121.223 -0.060 0.000 2.093 14 L HA -0.066 4.258 4.340 -0.027 0.000 0.208 14 L C 2.160 179.066 176.870 0.060 0.000 1.085 14 L CA 1.465 56.203 54.840 -0.169 0.000 0.755 14 L CB -0.362 41.554 42.059 -0.239 0.000 0.904 14 L HN 0.434 nan 8.230 nan 0.000 0.435 15 I N -0.698 119.981 120.570 0.181 0.000 2.179 15 I HA -0.337 3.816 4.170 -0.027 0.000 0.242 15 I C 2.409 178.620 176.117 0.157 0.000 1.088 15 I CA 1.446 62.887 61.300 0.235 0.000 1.357 15 I CB -0.365 37.685 38.000 0.084 0.000 1.051 15 I HN 0.231 nan 8.210 nan 0.000 0.409 16 K N -0.001 120.444 120.400 0.074 0.000 2.057 16 K HA -0.143 4.161 4.320 -0.027 0.000 0.207 16 K C 2.145 178.765 176.600 0.033 0.000 1.049 16 K CA 1.224 57.540 56.287 0.049 0.000 0.931 16 K CB -0.147 32.372 32.500 0.032 0.000 0.714 16 K HN 0.184 nan 8.250 nan 0.000 0.440 17 M N 0.286 119.865 119.600 -0.035 0.000 2.195 17 M HA -0.162 4.301 4.480 -0.027 0.000 0.260 17 M C 1.265 177.529 176.300 -0.061 0.000 1.066 17 M CA 1.816 57.047 55.300 -0.114 0.000 1.089 17 M CB -0.877 31.494 32.600 -0.382 0.000 1.377 17 M HN 0.193 nan 8.290 nan 0.000 0.411 18 H N -0.612 118.455 119.070 -0.006 0.000 2.539 18 H HA 0.165 4.706 4.556 -0.026 0.000 0.269 18 H C 0.906 176.273 175.328 0.066 0.000 0.980 18 H CA -0.131 55.954 56.048 0.062 0.000 1.152 18 H CB 0.107 29.973 29.762 0.173 0.000 1.407 18 H HN 0.288 nan 8.280 nan 0.000 0.564 19 S N -0.656 115.117 115.700 0.122 0.000 2.600 19 S HA -0.056 4.398 4.470 -0.027 0.000 0.265 19 S C 1.475 176.105 174.600 0.050 0.000 1.325 19 S CA -0.608 57.641 58.200 0.081 0.000 1.002 19 S CB 1.427 64.661 63.200 0.057 0.000 0.921 19 S HN 0.470 nan 8.310 nan 0.000 0.554 20 Q N 0.627 120.452 119.800 0.042 0.000 2.291 20 Q HA -0.133 4.191 4.340 -0.027 0.000 0.205 20 Q C 1.091 177.102 176.000 0.018 0.000 0.970 20 Q CA 1.174 56.994 55.803 0.028 0.000 0.876 20 Q CB -0.247 28.507 28.738 0.027 0.000 0.935 20 Q HN 0.747 nan 8.270 nan 0.000 0.455 21 N N -0.416 118.297 118.700 0.020 0.000 2.457 21 N HA -0.062 4.662 4.740 -0.027 0.000 0.180 21 N C 0.943 176.461 175.510 0.013 0.000 1.050 21 N CA 0.686 53.745 53.050 0.016 0.000 0.906 21 N CB 0.183 38.681 38.487 0.019 0.000 0.968 21 N HN 0.301 nan 8.380 nan 0.000 0.445 22 M N 0.415 120.021 119.600 0.010 0.000 2.383 22 M HA 0.170 4.633 4.480 -0.027 0.000 0.247 22 M C 1.369 177.660 176.300 -0.016 0.000 1.117 22 M CA -0.036 55.266 55.300 0.003 0.000 0.995 22 M CB -0.012 32.588 32.600 0.000 0.000 1.480 22 M HN -0.014 nan 8.290 nan 0.000 0.485 23 K N 0.872 121.263 120.400 -0.015 0.000 2.052 23 K HA -0.206 4.098 4.320 -0.027 0.000 0.215 23 K C 2.026 178.612 176.600 -0.023 0.000 1.053 23 K CA 1.755 58.026 56.287 -0.026 0.000 0.934 23 K CB -0.090 32.402 32.500 -0.013 0.000 0.717 23 K HN 0.351 nan 8.250 nan 0.000 0.450 24 R N 0.265 120.760 120.500 -0.008 0.000 2.073 24 R HA -0.073 4.250 4.340 -0.027 0.000 0.234 24 R C 2.352 178.656 176.300 0.007 0.000 1.134 24 R CA 1.214 57.313 56.100 -0.002 0.000 0.952 24 R CB -0.307 29.993 30.300 0.000 0.000 0.850 24 R HN 0.158 nan 8.270 nan 0.000 0.433 25 I N 0.945 121.523 120.570 0.013 0.000 2.286 25 I HA -0.230 3.924 4.170 -0.027 0.000 0.248 25 I C 2.323 178.476 176.117 0.060 0.000 1.115 25 I CA 1.064 62.387 61.300 0.037 0.000 1.392 25 I CB -0.947 37.081 38.000 0.047 0.000 1.065 25 I HN 0.185 nan 8.210 nan 0.000 0.418 26 L N 1.076 122.305 121.223 0.011 0.000 2.017 26 L HA -0.161 4.163 4.340 -0.027 0.000 0.208 26 L C 2.491 179.362 176.870 0.001 0.000 1.073 26 L CA 1.873 56.698 54.840 -0.023 0.000 0.745 26 L CB -0.715 41.255 42.059 -0.147 0.000 0.894 26 L HN 0.121 nan 8.230 nan 0.000 0.432 27 E N -0.391 119.802 120.200 -0.011 0.000 2.085 27 E HA -0.176 4.158 4.350 -0.027 0.000 0.194 27 E C 2.304 178.922 176.600 0.030 0.000 0.994 27 E CA 1.658 58.054 56.400 -0.006 0.000 0.801 27 E CB -0.617 29.076 29.700 -0.012 0.000 0.743 27 E HN 0.441 nan 8.360 nan 0.000 0.453 28 V N 1.149 121.094 119.914 0.053 0.000 2.358 28 V HA -0.222 3.882 4.120 -0.027 0.000 0.246 28 V C 2.388 178.583 176.094 0.168 0.000 1.047 28 V CA 2.080 64.426 62.300 0.077 0.000 1.035 28 V CB -0.945 30.918 31.823 0.067 0.000 0.658 28 V HN 0.261 nan 8.190 nan 0.000 0.452 29 T N 0.761 115.469 114.554 0.256 0.000 2.684 29 T HA -0.151 4.183 4.350 -0.027 0.000 0.267 29 T C 1.866 176.806 174.700 0.401 0.000 1.036 29 T CA 1.631 64.017 62.100 0.478 0.000 1.148 29 T CB -0.337 68.816 68.868 0.475 0.000 0.863 29 T HN 0.311 nan 8.240 nan 0.000 0.436 30 L N 0.497 121.844 121.223 0.208 0.000 2.201 30 L HA 0.004 4.328 4.340 -0.027 0.000 0.212 30 L C 2.897 179.812 176.870 0.075 0.000 1.105 30 L CA 0.941 55.849 54.840 0.114 0.000 0.775 30 L CB -0.576 41.472 42.059 -0.017 0.000 0.913 30 L HN 0.253 nan 8.230 nan 0.000 0.440 31 A N -0.620 122.236 122.820 0.060 0.000 1.975 31 A HA -0.049 4.255 4.320 -0.027 0.000 0.215 31 A C 2.218 179.785 177.584 -0.028 0.000 1.170 31 A CA 0.844 52.886 52.037 0.009 0.000 0.656 31 A CB 0.023 19.020 19.000 -0.004 0.000 0.821 31 A HN 0.141 nan 8.150 nan 0.000 0.449 32 K N -1.458 118.915 120.400 -0.044 0.000 2.335 32 K HA 0.297 4.601 4.320 -0.027 0.000 0.195 32 K C -0.597 175.730 176.600 -0.455 0.000 1.058 32 K CA 0.268 56.380 56.287 -0.291 0.000 0.988 32 K CB 0.110 32.329 32.500 -0.469 0.000 0.880 32 K HN 0.447 nan 8.250 nan 0.000 0.513 33 F N 0.390 120.393 119.950 0.088 0.000 2.575 33 F HA 0.311 4.822 4.527 -0.027 0.000 0.330 33 F C 0.421 176.272 175.800 0.085 0.000 1.056 33 F CA -0.857 57.201 58.000 0.097 0.000 0.964 33 F CB 1.477 40.570 39.000 0.155 0.000 1.258 33 F HN -0.421 nan 8.300 nan 0.000 0.484 34 T N 2.181 116.913 114.554 0.296 0.000 2.770 34 T HA 0.471 4.805 4.350 -0.027 0.000 0.297 34 T C -0.691 174.120 174.700 0.184 0.000 0.997 34 T CA -0.458 61.752 62.100 0.183 0.000 0.949 34 T CB 0.495 69.433 68.868 0.116 0.000 0.941 34 T HN 0.248 nan 8.240 nan 0.000 0.457 35 V N 5.162 125.208 119.914 0.221 0.000 2.350 35 V HA 0.347 4.451 4.120 -0.027 0.000 0.276 35 V C 0.047 176.240 176.094 0.166 0.000 1.028 35 V CA -1.003 61.425 62.300 0.215 0.000 0.860 35 V CB 0.633 32.725 31.823 0.448 0.000 0.990 35 V HN 0.809 nan 8.190 nan 0.000 0.453 36 N N 5.476 124.207 118.700 0.053 0.000 2.546 36 N HA 0.572 5.296 4.740 -0.027 0.000 0.238 36 N C -1.005 174.494 175.510 -0.018 0.000 0.984 36 N CA -0.441 52.631 53.050 0.036 0.000 0.935 36 N CB 1.256 39.761 38.487 0.030 0.000 1.122 36 N HN 0.568 nan 8.380 nan 0.000 0.510 37 L N 1.083 122.286 121.223 -0.033 0.000 2.295 37 L HA 0.420 4.744 4.340 -0.027 0.000 0.285 37 L C 0.692 177.546 176.870 -0.028 0.000 1.035 37 L CA -0.781 54.009 54.840 -0.084 0.000 0.806 37 L CB 1.525 43.455 42.059 -0.216 0.000 1.214 37 L HN 0.438 nan 8.230 nan 0.000 0.426 38 S N 1.742 117.431 115.700 -0.017 0.000 2.564 38 S HA 0.056 4.510 4.470 -0.027 0.000 0.278 38 S C 1.096 175.722 174.600 0.045 0.000 1.333 38 S CA -0.522 57.688 58.200 0.017 0.000 1.048 38 S CB 0.551 63.762 63.200 0.019 0.000 0.900 38 S HN 0.541 nan 8.310 nan 0.000 0.505 39 I N 6.177 126.791 120.570 0.073 0.000 2.335 39 I HA -0.108 4.046 4.170 -0.027 0.000 0.251 39 I C 1.802 178.026 176.117 0.177 0.000 1.129 39 I CA 1.569 62.947 61.300 0.131 0.000 1.402 39 I CB -0.273 37.801 38.000 0.124 0.000 1.069 39 I HN 0.606 nan 8.210 nan 0.000 0.424 40 V N 0.221 120.229 119.914 0.156 0.000 2.343 40 V HA -0.285 3.819 4.120 -0.027 0.000 0.247 40 V C 2.437 178.637 176.094 0.176 0.000 1.051 40 V CA 2.412 64.858 62.300 0.244 0.000 1.036 40 V CB -1.199 30.724 31.823 0.167 0.000 0.654 40 V HN 0.495 nan 8.190 nan 0.000 0.451 41 T N -0.214 114.391 114.554 0.085 0.000 2.821 41 T HA -0.136 4.198 4.350 -0.027 0.000 0.267 41 T C 1.940 176.660 174.700 0.034 0.000 1.046 41 T CA 1.481 63.596 62.100 0.026 0.000 1.139 41 T CB -0.126 68.734 68.868 -0.014 0.000 0.871 41 T HN 0.283 nan 8.240 nan 0.000 0.454 42 V N 1.149 121.105 119.914 0.072 0.000 2.358 42 V HA -0.158 3.946 4.120 -0.027 0.000 0.246 42 V C 2.122 178.362 176.094 0.242 0.000 1.047 42 V CA 1.699 64.070 62.300 0.119 0.000 1.035 42 V CB -0.749 31.168 31.823 0.156 0.000 0.658 42 V HN 0.630 nan 8.190 nan 0.000 0.452 43 Y N 1.223 121.607 120.300 0.139 0.000 2.181 43 Y HA -0.147 4.395 4.550 -0.013 0.000 0.288 43 Y C 2.577 178.535 175.900 0.095 0.000 1.146 43 Y CA 1.496 59.665 58.100 0.116 0.000 1.164 43 Y CB -0.454 38.047 38.460 0.069 0.000 0.982 43 Y HN -0.026 nan 8.280 nan 0.000 0.515 44 R N -0.338 119.818 120.500 -0.574 0.000 2.115 44 R HA -0.177 4.147 4.340 -0.027 0.000 0.230 44 R C 2.181 178.358 176.300 -0.205 0.000 1.111 44 R CA 1.548 57.296 56.100 -0.585 0.000 0.976 44 R CB -1.324 28.724 30.300 -0.421 0.000 0.870 44 R HN 0.606 nan 8.270 nan 0.000 0.445 45 Y N 1.341 121.535 120.300 -0.176 0.000 2.145 45 Y HA -0.152 4.380 4.550 -0.029 0.000 0.286 45 Y C 2.067 177.920 175.900 -0.078 0.000 1.145 45 Y CA 1.506 59.532 58.100 -0.123 0.000 1.148 45 Y CB -0.405 37.977 38.460 -0.129 0.000 0.981 45 Y HN -0.079 nan 8.280 nan 0.000 0.507 46 L N -0.693 120.567 121.223 0.062 0.000 2.191 46 L HA -0.217 4.107 4.340 -0.027 0.000 0.212 46 L C 2.295 179.141 176.870 -0.040 0.000 1.103 46 L CA 1.615 56.472 54.840 0.028 0.000 0.769 46 L CB -0.893 41.287 42.059 0.202 0.000 0.908 46 L HN 0.249 nan 8.230 nan 0.000 0.438 47 T N 0.023 114.536 114.554 -0.067 0.000 2.746 47 T HA -0.172 4.162 4.350 -0.027 0.000 0.267 47 T C 2.045 176.707 174.700 -0.064 0.000 1.039 47 T CA 1.400 63.470 62.100 -0.050 0.000 1.142 47 T CB -0.156 68.636 68.868 -0.126 0.000 0.866 47 T HN 0.466 nan 8.240 nan 0.000 0.444 48 A N 1.844 124.569 122.820 -0.159 0.000 1.902 48 A HA -0.112 4.192 4.320 -0.027 0.000 0.217 48 A C 2.387 179.903 177.584 -0.113 0.000 1.181 48 A CA 1.120 53.059 52.037 -0.164 0.000 0.623 48 A CB -0.313 18.539 19.000 -0.246 0.000 0.818 48 A HN 0.210 nan 8.150 nan 0.000 0.443 49 R N -0.363 120.004 120.500 -0.222 0.000 2.115 49 R HA 0.032 4.355 4.340 -0.027 0.000 0.226 49 R C 2.297 178.576 176.300 -0.034 0.000 1.100 49 R CA 1.289 57.291 56.100 -0.164 0.000 0.980 49 R CB -1.177 28.981 30.300 -0.237 0.000 0.875 49 R HN 0.520 nan 8.270 nan 0.000 0.445 50 A N 0.030 122.850 122.820 0.000 0.000 2.015 50 A HA -0.171 4.133 4.320 -0.027 0.000 0.219 50 A C 1.971 179.591 177.584 0.059 0.000 1.163 50 A CA 0.767 52.824 52.037 0.034 0.000 0.646 50 A CB -0.588 18.442 19.000 0.051 0.000 0.806 50 A HN 0.323 nan 8.150 nan 0.000 0.448 51 Y N 1.155 121.423 120.300 -0.053 0.000 2.181 51 Y HA -0.119 4.414 4.550 -0.028 0.000 0.288 51 Y C 1.481 177.358 175.900 -0.038 0.000 1.146 51 Y CA 1.829 59.903 58.100 -0.044 0.000 1.164 51 Y CB -0.207 38.219 38.460 -0.056 0.000 0.982 51 Y HN 0.315 nan 8.280 nan 0.000 0.515 52 L N -1.194 120.044 121.223 0.024 0.000 2.805 52 L HA 0.313 4.637 4.340 -0.027 0.000 0.237 52 L C 0.344 177.186 176.870 -0.047 0.000 1.252 52 L CA -0.148 54.665 54.840 -0.045 0.000 1.064 52 L CB -0.635 41.430 42.059 0.010 0.000 1.361 52 L HN -0.052 nan 8.230 nan 0.000 0.474 53 K N -0.063 120.304 120.400 -0.055 0.000 3.071 53 K HA -0.154 4.150 4.320 -0.027 0.000 0.262 53 K C -0.143 176.450 176.600 -0.012 0.000 0.977 53 K CA 0.689 56.955 56.287 -0.036 0.000 0.721 53 K CB -0.826 31.646 32.500 -0.047 0.000 1.293 53 K HN 0.422 nan 8.250 nan 0.000 0.475 54 K N 0.829 121.228 120.400 -0.002 0.000 2.107 54 K HA 0.098 4.402 4.320 -0.027 0.000 0.251 54 K C 0.258 176.873 176.600 0.025 0.000 1.012 54 K CA -0.463 55.831 56.287 0.012 0.000 0.920 54 K CB 0.454 32.961 32.500 0.011 0.000 1.033 54 K HN 0.250 nan 8.250 nan 0.000 0.478 55 N N 2.331 121.053 118.700 0.037 0.000 2.605 55 N HA 0.023 4.747 4.740 -0.027 0.000 0.258 55 N C 1.042 176.594 175.510 0.070 0.000 1.156 55 N CA -0.186 52.891 53.050 0.046 0.000 1.008 55 N CB -0.026 38.487 38.487 0.045 0.000 1.354 55 N HN 0.413 nan 8.380 nan 0.000 0.509 56 I N 1.937 122.549 120.570 0.070 0.000 2.113 56 I HA -0.365 3.789 4.170 -0.027 0.000 0.242 56 I C 2.069 178.272 176.117 0.143 0.000 1.064 56 I CA 1.416 62.779 61.300 0.104 0.000 1.320 56 I CB -0.299 37.750 38.000 0.082 0.000 1.028 56 I HN 0.639 nan 8.210 nan 0.000 0.406 57 E N 1.003 121.262 120.200 0.099 0.000 2.065 57 E HA -0.291 4.043 4.350 -0.027 0.000 0.201 57 E C 2.324 179.025 176.600 0.168 0.000 1.016 57 E CA 1.717 58.184 56.400 0.112 0.000 0.818 57 E CB -0.294 29.443 29.700 0.061 0.000 0.749 57 E HN 0.596 nan 8.360 nan 0.000 0.453 58 A N 1.363 124.258 122.820 0.125 0.000 1.877 58 A HA -0.224 4.080 4.320 -0.027 0.000 0.216 58 A C 1.997 179.663 177.584 0.137 0.000 1.186 58 A CA 1.519 53.625 52.037 0.116 0.000 0.620 58 A CB -0.457 18.592 19.000 0.081 0.000 0.822 58 A HN 0.186 nan 8.150 nan 0.000 0.443 59 E N -1.681 118.610 120.200 0.151 0.000 2.204 59 E HA -0.138 4.196 4.350 -0.027 0.000 0.194 59 E C 1.602 178.311 176.600 0.182 0.000 0.989 59 E CA 0.871 57.368 56.400 0.162 0.000 0.824 59 E CB -0.176 29.628 29.700 0.174 0.000 0.756 59 E HN 0.697 nan 8.360 nan 0.000 0.477 60 F N 1.850 121.857 119.950 0.095 0.000 2.146 60 F HA -0.157 4.360 4.527 -0.016 0.000 0.298 60 F C 2.103 177.950 175.800 0.079 0.000 1.096 60 F CA 1.167 59.223 58.000 0.093 0.000 1.275 60 F CB 0.183 39.231 39.000 0.080 0.000 1.008 60 F HN -0.100 nan 8.300 nan 0.000 0.480 61 E N 0.759 121.053 120.200 0.157 0.000 2.110 61 E HA -0.197 4.137 4.350 -0.027 0.000 0.193 61 E C 2.420 178.998 176.600 -0.037 0.000 0.988 61 E CA 1.510 57.945 56.400 0.058 0.000 0.804 61 E CB -0.521 29.250 29.700 0.118 0.000 0.745 61 E HN 0.525 nan 8.360 nan 0.000 0.458 62 I N 0.386 120.954 120.570 -0.005 0.000 2.179 62 I HA -0.273 3.880 4.170 -0.027 0.000 0.242 62 I C 2.095 178.180 176.117 -0.053 0.000 1.088 62 I CA 0.654 61.949 61.300 -0.008 0.000 1.357 62 I CB -0.254 37.772 38.000 0.043 0.000 1.051 62 I HN 0.080 nan 8.210 nan 0.000 0.409 63 L N 0.826 122.004 121.223 -0.075 0.000 2.046 63 L HA -0.210 4.114 4.340 -0.027 0.000 0.208 63 L C 2.436 179.246 176.870 -0.099 0.000 1.077 63 L CA 1.750 56.567 54.840 -0.038 0.000 0.747 63 L CB -1.028 40.958 42.059 -0.121 0.000 0.896 63 L HN 0.194 nan 8.230 nan 0.000 0.432 64 K N -0.495 119.727 120.400 -0.297 0.000 2.148 64 K HA -0.203 4.101 4.320 -0.027 0.000 0.204 64 K C 1.338 177.875 176.600 -0.106 0.000 1.050 64 K CA 1.483 57.623 56.287 -0.245 0.000 0.942 64 K CB -0.022 32.281 32.500 -0.330 0.000 0.724 64 K HN 0.204 nan 8.250 nan 0.000 0.446 65 D N -0.313 120.028 120.400 -0.098 0.000 2.349 65 D HA 0.064 4.688 4.640 -0.027 0.000 0.224 65 D C 1.308 177.544 176.300 -0.107 0.000 1.029 65 D CA 0.491 54.449 54.000 -0.071 0.000 0.879 65 D CB 0.353 41.124 40.800 -0.049 0.000 0.906 65 D HN 0.266 nan 8.370 nan 0.000 0.528 66 I N -1.335 119.131 120.570 -0.173 0.000 3.443 66 I HA 0.068 4.222 4.170 -0.027 0.000 0.277 66 I C -0.054 175.840 176.117 -0.371 0.000 1.169 66 I CA -0.063 61.033 61.300 -0.340 0.000 1.419 66 I CB 0.271 37.897 38.000 -0.623 0.000 1.331 66 I HN -0.191 nan 8.210 nan 0.000 0.458 67 Y N 0.800 121.080 120.300 -0.035 0.000 2.488 67 Y HA 0.315 4.848 4.550 -0.028 0.000 0.325 67 Y C 0.303 176.190 175.900 -0.022 0.000 1.204 67 Y CA -1.209 56.880 58.100 -0.020 0.000 1.229 67 Y CB 0.330 38.769 38.460 -0.036 0.000 1.274 67 Y HN -0.092 nan 8.280 nan 0.000 0.493 68 N N 1.628 120.448 118.700 0.200 0.000 2.469 68 N HA 0.241 4.965 4.740 -0.027 0.000 0.239 68 N C -1.390 174.178 175.510 0.097 0.000 1.053 68 N CA 0.025 53.142 53.050 0.112 0.000 0.937 68 N CB -0.129 38.416 38.487 0.096 0.000 1.163 68 N HN 0.531 nan 8.380 nan 0.000 0.509 69 I N 3.395 124.009 120.570 0.073 0.000 2.337 69 I HA 0.143 4.297 4.170 -0.027 0.000 0.291 69 I C -0.207 175.949 176.117 0.064 0.000 1.046 69 I CA -0.856 60.477 61.300 0.055 0.000 1.324 69 I CB 1.016 39.041 38.000 0.042 0.000 1.409 69 I HN 0.157 nan 8.210 nan 0.000 0.494 70 V N 9.069 129.016 119.914 0.055 0.000 2.364 70 V HA 0.249 4.353 4.120 -0.027 0.000 0.272 70 V C -1.967 174.149 176.094 0.037 0.000 1.036 70 V CA -1.620 60.711 62.300 0.053 0.000 0.880 70 V CB 0.849 32.707 31.823 0.058 0.000 0.991 70 V HN 0.580 nan 8.190 nan 0.000 0.460 71 P HA 0.138 nan 4.420 nan 0.000 0.274 71 P C -0.155 177.128 177.300 -0.028 0.000 1.260 71 P CA -0.478 62.630 63.100 0.015 0.000 0.793 71 P CB 0.665 32.372 31.700 0.013 0.000 1.048 72 L N 1.282 122.485 121.223 -0.032 0.000 2.399 72 L HA 0.194 4.518 4.340 -0.027 0.000 0.257 72 L C -0.231 176.587 176.870 -0.087 0.000 1.236 72 L CA -0.373 54.430 54.840 -0.061 0.000 1.144 72 L CB -1.058 40.976 42.059 -0.041 0.000 1.379 72 L HN 0.207 nan 8.230 nan 0.000 0.414 73 L N 2.264 123.404 121.223 -0.139 0.000 2.482 73 L HA -0.007 4.317 4.340 -0.027 0.000 0.273 73 L C 1.350 178.130 176.870 -0.150 0.000 1.228 73 L CA -0.383 54.365 54.840 -0.155 0.000 0.827 73 L CB 0.328 42.235 42.059 -0.253 0.000 1.099 73 L HN 0.494 nan 8.230 nan 0.000 0.494 74 D N 0.432 120.771 120.400 -0.102 0.000 2.133 74 D HA -0.190 4.434 4.640 -0.027 0.000 0.195 74 D C 1.433 177.677 176.300 -0.094 0.000 0.997 74 D CA 1.464 55.418 54.000 -0.076 0.000 0.840 74 D CB -0.082 40.693 40.800 -0.042 0.000 0.947 74 D HN 0.546 nan 8.370 nan 0.000 0.452 75 D N 0.237 120.563 120.400 -0.123 0.000 2.178 75 D HA -0.065 4.559 4.640 -0.027 0.000 0.201 75 D C 2.280 178.473 176.300 -0.178 0.000 0.980 75 D CA 0.326 54.262 54.000 -0.107 0.000 0.842 75 D CB -0.026 40.753 40.800 -0.036 0.000 0.948 75 D HN 0.314 nan 8.370 nan 0.000 0.472 76 I N 0.878 121.264 120.570 -0.307 0.000 2.333 76 I HA -0.155 3.998 4.170 -0.027 0.000 0.246 76 I C 2.490 178.527 176.117 -0.134 0.000 1.106 76 I CA 0.559 61.704 61.300 -0.258 0.000 1.411 76 I CB -0.105 37.712 38.000 -0.304 0.000 1.082 76 I HN -0.103 nan 8.210 nan 0.000 0.420 77 A N 1.243 123.993 122.820 -0.116 0.000 1.902 77 A HA -0.175 4.129 4.320 -0.027 0.000 0.217 77 A C 2.268 179.815 177.584 -0.063 0.000 1.181 77 A CA 1.529 53.520 52.037 -0.077 0.000 0.623 77 A CB -0.762 18.199 19.000 -0.065 0.000 0.818 77 A HN 0.349 nan 8.150 nan 0.000 0.443 78 I N -0.669 119.865 120.570 -0.059 0.000 2.202 78 I HA -0.244 3.910 4.170 -0.027 0.000 0.242 78 I C 2.540 178.630 176.117 -0.045 0.000 1.091 78 I CA 1.846 63.121 61.300 -0.041 0.000 1.368 78 I CB -0.241 37.744 38.000 -0.026 0.000 1.058 78 I HN 0.365 nan 8.210 nan 0.000 0.410 79 K N 1.363 121.736 120.400 -0.044 0.000 2.063 79 K HA -0.209 4.095 4.320 -0.027 0.000 0.208 79 K C 2.187 178.734 176.600 -0.089 0.000 1.048 79 K CA 1.602 57.862 56.287 -0.045 0.000 0.928 79 K CB -0.148 32.348 32.500 -0.007 0.000 0.713 79 K HN 0.298 nan 8.250 nan 0.000 0.442 80 A N 0.940 123.710 122.820 -0.083 0.000 1.933 80 A HA -0.105 4.198 4.320 -0.027 0.000 0.218 80 A C 2.314 179.838 177.584 -0.100 0.000 1.175 80 A CA 1.870 53.851 52.037 -0.093 0.000 0.628 80 A CB -0.796 18.164 19.000 -0.067 0.000 0.814 80 A HN 0.500 nan 8.150 nan 0.000 0.444 81 A N -0.783 121.991 122.820 -0.077 0.000 1.969 81 A HA -0.170 4.134 4.320 -0.027 0.000 0.218 81 A C 2.097 179.633 177.584 -0.079 0.000 1.169 81 A CA 1.591 53.589 52.037 -0.066 0.000 0.635 81 A CB -0.454 18.518 19.000 -0.047 0.000 0.810 81 A HN 0.670 nan 8.150 nan 0.000 0.445 82 Q N -0.566 119.178 119.800 -0.094 0.000 2.083 82 Q HA -0.000 4.324 4.340 -0.027 0.000 0.198 82 Q C 1.967 177.852 176.000 -0.193 0.000 0.969 82 Q CA 1.341 57.085 55.803 -0.100 0.000 0.838 82 Q CB -0.237 28.457 28.738 -0.073 0.000 0.900 82 Q HN 0.720 nan 8.270 nan 0.000 0.436 83 I N 0.599 120.972 120.570 -0.328 0.000 2.202 83 I HA -0.248 3.906 4.170 -0.027 0.000 0.242 83 I C 2.391 178.303 176.117 -0.341 0.000 1.091 83 I CA 1.158 62.079 61.300 -0.632 0.000 1.368 83 I CB -0.158 37.427 38.000 -0.691 0.000 1.058 83 I HN 0.257 nan 8.210 nan 0.000 0.410 84 E N 0.968 121.053 120.200 -0.191 0.000 2.077 84 E HA -0.234 4.100 4.350 -0.027 0.000 0.193 84 E C 2.275 178.840 176.600 -0.057 0.000 0.989 84 E CA 1.289 57.632 56.400 -0.096 0.000 0.800 84 E CB -0.027 29.632 29.700 -0.068 0.000 0.746 84 E HN 0.480 nan 8.360 nan 0.000 0.452 85 A N 1.654 124.440 122.820 -0.057 0.000 1.877 85 A HA -0.270 4.034 4.320 -0.027 0.000 0.216 85 A C 1.811 179.396 177.584 0.001 0.000 1.186 85 A CA 2.071 54.094 52.037 -0.024 0.000 0.620 85 A CB -0.948 18.038 19.000 -0.023 0.000 0.822 85 A HN 0.501 nan 8.150 nan 0.000 0.443 86 N N 0.436 119.143 118.700 0.011 0.000 2.270 86 N HA -0.060 4.664 4.740 -0.027 0.000 0.181 86 N C 1.404 176.975 175.510 0.101 0.000 1.016 86 N CA 1.502 54.599 53.050 0.077 0.000 0.870 86 N CB -0.713 37.868 38.487 0.156 0.000 0.979 86 N HN 0.479 nan 8.380 nan 0.000 0.431 87 L N -0.079 121.196 121.223 0.087 0.000 2.056 87 L HA -0.036 4.288 4.340 -0.027 0.000 0.207 87 L C 1.937 178.839 176.870 0.053 0.000 1.078 87 L CA 0.719 55.619 54.840 0.099 0.000 0.749 87 L CB -0.368 41.737 42.059 0.076 0.000 0.901 87 L HN 0.152 nan 8.230 nan 0.000 0.433 88 I N 0.240 120.826 120.570 0.027 0.000 2.361 88 I HA -0.279 3.875 4.170 -0.027 0.000 0.251 88 I C 2.415 178.544 176.117 0.021 0.000 1.133 88 I CA 1.402 62.712 61.300 0.017 0.000 1.413 88 I CB -0.935 37.068 38.000 0.004 0.000 1.073 88 I HN 0.302 nan 8.210 nan 0.000 0.424 89 K N 1.084 121.501 120.400 0.028 0.000 2.442 89 K HA -0.118 4.185 4.320 -0.027 0.000 0.198 89 K C 1.251 177.868 176.600 0.029 0.000 1.042 89 K CA 0.972 57.275 56.287 0.027 0.000 0.958 89 K CB 0.147 32.666 32.500 0.033 0.000 0.766 89 K HN 0.162 nan 8.250 nan 0.000 0.474 90 K N 0.192 120.614 120.400 0.036 0.000 2.514 90 K HA 0.078 4.382 4.320 -0.027 0.000 0.207 90 K C -0.675 175.940 176.600 0.026 0.000 1.035 90 K CA 0.028 56.334 56.287 0.033 0.000 1.113 90 K CB 0.666 33.193 32.500 0.045 0.000 0.846 90 K HN 0.125 nan 8.250 nan 0.000 0.491 91 E N 0.180 120.392 120.200 0.020 0.000 3.547 91 E HA -0.237 4.097 4.350 -0.027 0.000 0.300 91 E C -0.486 176.123 176.600 0.014 0.000 0.857 91 E CA 0.554 56.962 56.400 0.014 0.000 1.039 91 E CB -0.857 28.849 29.700 0.010 0.000 1.524 91 E HN 0.388 nan 8.360 nan 0.000 0.457 92 I N 1.791 122.374 120.570 0.023 0.000 2.325 92 I HA 0.127 4.281 4.170 -0.027 0.000 0.291 92 I C 0.565 176.692 176.117 0.016 0.000 1.019 92 I CA 0.100 61.414 61.300 0.023 0.000 1.302 92 I CB 1.065 39.091 38.000 0.043 0.000 1.401 92 I HN -0.066 nan 8.210 nan 0.000 0.485 93 T N 5.624 120.180 114.554 0.004 0.000 2.847 93 T HA 0.689 5.022 4.350 -0.027 0.000 0.291 93 T C -0.645 174.046 174.700 -0.016 0.000 0.998 93 T CA -0.752 61.345 62.100 -0.004 0.000 0.967 93 T CB 0.950 69.814 68.868 -0.007 0.000 0.954 93 T HN 0.293 nan 8.240 nan 0.000 0.441 94 L N 2.650 123.862 121.223 -0.018 0.000 2.319 94 L HA 0.609 4.933 4.340 -0.027 0.000 0.267 94 L C -0.021 176.830 176.870 -0.031 0.000 1.011 94 L CA -1.366 53.452 54.840 -0.037 0.000 0.818 94 L CB 1.751 43.787 42.059 -0.038 0.000 1.316 94 L HN 0.771 nan 8.230 nan 0.000 0.432 95 D N -0.023 120.352 120.400 -0.041 0.000 2.357 95 D HA 0.039 4.663 4.640 -0.027 0.000 0.242 95 D C 0.974 177.269 176.300 -0.008 0.000 1.153 95 D CA -0.407 53.578 54.000 -0.024 0.000 0.918 95 D CB 0.908 41.691 40.800 -0.029 0.000 1.181 95 D HN 0.609 nan 8.370 nan 0.000 0.435 96 M N -0.075 119.529 119.600 0.006 0.000 2.106 96 M HA -0.262 4.202 4.480 -0.027 0.000 0.259 96 M C 1.891 178.214 176.300 0.037 0.000 1.068 96 M CA 1.975 57.286 55.300 0.019 0.000 1.100 96 M CB -0.206 32.410 32.600 0.027 0.000 1.351 96 M HN 0.709 nan 8.290 nan 0.000 0.404 97 E N 0.119 120.345 120.200 0.044 0.000 2.085 97 E HA -0.264 4.069 4.350 -0.027 0.000 0.194 97 E C 1.375 178.025 176.600 0.084 0.000 0.994 97 E CA 2.057 58.494 56.400 0.062 0.000 0.801 97 E CB -0.071 29.654 29.700 0.041 0.000 0.743 97 E HN 0.554 nan 8.360 nan 0.000 0.453 98 D N 0.505 120.944 120.400 0.065 0.000 2.117 98 D HA -0.152 4.472 4.640 -0.027 0.000 0.197 98 D C 2.002 178.397 176.300 0.159 0.000 0.987 98 D CA 0.823 54.905 54.000 0.136 0.000 0.829 98 D CB -0.139 40.615 40.800 -0.077 0.000 0.961 98 D HN 0.271 nan 8.370 nan 0.000 0.460 99 I N 1.139 121.751 120.570 0.069 0.000 2.142 99 I HA -0.207 3.947 4.170 -0.027 0.000 0.240 99 I C 2.351 178.489 176.117 0.035 0.000 1.078 99 I CA 0.847 62.172 61.300 0.040 0.000 1.343 99 I CB -0.686 37.313 38.000 -0.001 0.000 1.046 99 I HN 0.027 nan 8.210 nan 0.000 0.405 100 I N 0.677 121.268 120.570 0.035 0.000 2.315 100 I HA -0.211 3.943 4.170 -0.027 0.000 0.248 100 I C 2.564 178.699 176.117 0.030 0.000 1.117 100 I CA 1.372 62.685 61.300 0.021 0.000 1.404 100 I CB -1.618 36.398 38.000 0.028 0.000 1.071 100 I HN 0.226 nan 8.210 nan 0.000 0.419 101 T N 1.404 115.994 114.554 0.059 0.000 2.708 101 T HA -0.099 4.235 4.350 -0.027 0.000 0.266 101 T C 2.063 176.762 174.700 -0.002 0.000 1.037 101 T CA 1.639 63.762 62.100 0.038 0.000 1.146 101 T CB -0.215 68.704 68.868 0.084 0.000 0.865 101 T HN 0.452 nan 8.240 nan 0.000 0.435 102 A N 1.165 124.007 122.820 0.037 0.000 1.897 102 A HA -0.070 4.234 4.320 -0.027 0.000 0.215 102 A C 2.551 180.143 177.584 0.013 0.000 1.181 102 A CA 1.865 53.905 52.037 0.004 0.000 0.620 102 A CB -1.146 17.916 19.000 0.104 0.000 0.821 102 A HN 0.462 nan 8.150 nan 0.000 0.443 103 T N -0.030 114.535 114.554 0.018 0.000 2.746 103 T HA -0.119 4.215 4.350 -0.027 0.000 0.267 103 T C 1.954 176.679 174.700 0.042 0.000 1.039 103 T CA 1.969 64.077 62.100 0.014 0.000 1.142 103 T CB -0.510 68.346 68.868 -0.021 0.000 0.866 103 T HN 0.544 nan 8.240 nan 0.000 0.444 104 T N 1.820 116.388 114.554 0.024 0.000 2.821 104 T HA 0.061 4.395 4.350 -0.027 0.000 0.267 104 T C 2.416 177.159 174.700 0.071 0.000 1.046 104 T CA 0.986 63.115 62.100 0.049 0.000 1.139 104 T CB -0.446 68.430 68.868 0.014 0.000 0.871 104 T HN 0.429 nan 8.240 nan 0.000 0.454 105 A N 1.221 124.046 122.820 0.008 0.000 1.902 105 A HA 0.007 4.310 4.320 -0.027 0.000 0.217 105 A C 2.262 179.849 177.584 0.005 0.000 1.181 105 A CA 1.099 53.119 52.037 -0.029 0.000 0.623 105 A CB -0.727 18.212 19.000 -0.102 0.000 0.818 105 A HN 0.508 nan 8.150 nan 0.000 0.443 106 I N -2.162 118.429 120.570 0.036 0.000 2.179 106 I HA -0.258 3.896 4.170 -0.027 0.000 0.242 106 I C 2.464 178.625 176.117 0.073 0.000 1.088 106 I CA 1.729 63.059 61.300 0.052 0.000 1.357 106 I CB -0.409 37.637 38.000 0.077 0.000 1.051 106 I HN 0.518 nan 8.210 nan 0.000 0.409 107 Y N 1.845 122.138 120.300 -0.012 0.000 2.181 107 Y HA -0.293 4.244 4.550 -0.022 0.000 0.288 107 Y C 2.763 178.658 175.900 -0.008 0.000 1.146 107 Y CA 2.086 60.182 58.100 -0.007 0.000 1.164 107 Y CB -0.313 38.143 38.460 -0.008 0.000 0.982 107 Y HN 0.264 nan 8.280 nan 0.000 0.515 108 T N -2.664 111.932 114.554 0.071 0.000 3.107 108 T HA 0.067 4.401 4.350 -0.027 0.000 0.249 108 T C 0.721 175.392 174.700 -0.047 0.000 1.096 108 T CA 0.470 62.565 62.100 -0.008 0.000 1.012 108 T CB -0.643 68.262 68.868 0.062 0.000 0.977 108 T HN 0.453 nan 8.240 nan 0.000 0.527 109 N N 0.793 119.464 118.700 -0.048 0.000 2.738 109 N HA -0.179 4.545 4.740 -0.027 0.000 0.249 109 N C -1.167 174.317 175.510 -0.043 0.000 1.047 109 N CA 0.646 53.669 53.050 -0.046 0.000 0.707 109 N CB -1.655 36.798 38.487 -0.056 0.000 0.937 109 N HN 0.551 nan 8.380 nan 0.000 0.545 110 S N 0.300 115.967 115.700 -0.055 0.000 2.501 110 S HA 0.558 5.012 4.470 -0.027 0.000 0.301 110 S C -0.214 174.308 174.600 -0.132 0.000 1.096 110 S CA -0.871 57.276 58.200 -0.089 0.000 1.063 110 S CB 1.761 64.900 63.200 -0.103 0.000 1.042 110 S HN 0.421 nan 8.310 nan 0.000 0.494 111 L N 3.755 124.880 121.223 -0.164 0.000 2.361 111 L HA 0.419 4.742 4.340 -0.027 0.000 0.278 111 L C -0.632 176.048 176.870 -0.316 0.000 1.113 111 L CA -0.335 54.386 54.840 -0.198 0.000 0.849 111 L CB 0.186 42.138 42.059 -0.177 0.000 1.155 111 L HN 0.581 nan 8.230 nan 0.000 0.452 112 L N 7.221 128.264 121.223 -0.299 0.000 2.295 112 L HA 0.357 4.681 4.340 -0.027 0.000 0.288 112 L C -0.604 176.029 176.870 -0.396 0.000 1.079 112 L CA 0.184 54.792 54.840 -0.386 0.000 0.830 112 L CB 0.621 42.434 42.059 -0.410 0.000 1.200 112 L HN 0.438 nan 8.230 nan 0.000 0.438 113 V N 5.029 124.622 119.914 -0.536 0.000 2.461 113 V HA 0.567 4.671 4.120 -0.027 0.000 0.275 113 V C 0.496 176.476 176.094 -0.191 0.000 1.047 113 V CA -0.061 61.976 62.300 -0.439 0.000 0.955 113 V CB 0.938 32.257 31.823 -0.841 0.000 0.988 113 V HN 0.907 nan 8.190 nan 0.000 0.471 114 T N 1.839 116.355 114.554 -0.064 0.000 2.853 114 T HA 0.278 4.612 4.350 -0.027 0.000 0.311 114 T C -0.038 174.713 174.700 0.085 0.000 1.307 114 T CA -0.562 61.566 62.100 0.046 0.000 1.019 114 T CB 1.953 70.870 68.868 0.082 0.000 1.264 114 T HN 0.615 nan 8.240 nan 0.000 0.497 115 D N 1.389 121.850 120.400 0.103 0.000 2.355 115 D HA 0.141 4.765 4.640 -0.027 0.000 0.218 115 D C -0.036 176.314 176.300 0.084 0.000 1.004 115 D CA 0.569 54.620 54.000 0.085 0.000 0.880 115 D CB 0.401 41.244 40.800 0.071 0.000 0.911 115 D HN 0.524 nan 8.370 nan 0.000 0.528 116 D N -0.261 120.210 120.400 0.119 0.000 2.656 116 D HA 0.102 4.725 4.640 -0.027 0.000 0.303 116 D C -1.730 174.680 176.300 0.184 0.000 1.199 116 D CA -1.625 52.438 54.000 0.105 0.000 0.797 116 D CB 1.254 42.085 40.800 0.051 0.000 1.170 116 D HN -0.100 nan 8.370 nan 0.000 0.509 117 P HA -0.139 nan 4.420 nan 0.000 0.218 117 P C 1.187 178.593 177.300 0.177 0.000 1.149 117 P CA 0.632 63.850 63.100 0.196 0.000 0.817 117 P CB 0.674 32.430 31.700 0.092 0.000 0.785 118 K N 0.096 120.553 120.400 0.096 0.000 2.211 118 K HA -0.058 4.245 4.320 -0.027 0.000 0.203 118 K C 2.385 179.005 176.600 0.033 0.000 1.050 118 K CA 0.791 57.114 56.287 0.059 0.000 0.945 118 K CB -0.685 31.833 32.500 0.031 0.000 0.732 118 K HN -0.006 nan 8.250 nan 0.000 0.451 119 R N -0.838 119.653 120.500 -0.016 0.000 2.152 119 R HA -0.115 4.209 4.340 -0.027 0.000 0.232 119 R C 1.023 177.216 176.300 -0.179 0.000 1.117 119 R CA 1.364 57.374 56.100 -0.150 0.000 0.981 119 R CB -0.012 30.108 30.300 -0.300 0.000 0.870 119 R HN 0.257 nan 8.270 nan 0.000 0.451 120 Y N -0.525 119.782 120.300 0.013 0.000 2.482 120 Y HA 0.059 4.592 4.550 -0.028 0.000 0.270 120 Y C 1.818 177.737 175.900 0.031 0.000 1.152 120 Y CA 0.168 58.280 58.100 0.020 0.000 1.292 120 Y CB 0.135 38.602 38.460 0.011 0.000 1.070 120 Y HN 0.072 nan 8.280 nan 0.000 0.528 121 E N 1.477 121.771 120.200 0.156 0.000 2.169 121 E HA -0.201 4.133 4.350 -0.027 0.000 0.202 121 E C -0.920 175.733 176.600 0.088 0.000 1.016 121 E CA 1.605 58.065 56.400 0.100 0.000 0.817 121 E CB -0.995 28.742 29.700 0.061 0.000 0.736 121 E HN 0.280 nan 8.360 nan 0.000 0.462 122 P HA -0.016 nan 4.420 nan 0.000 0.230 122 P C 0.595 178.007 177.300 0.186 0.000 1.158 122 P CA 0.920 64.082 63.100 0.104 0.000 0.769 122 P CB 0.098 31.856 31.700 0.096 0.000 0.807 123 I N -1.736 118.968 120.570 0.223 0.000 3.883 123 I HA 0.051 4.205 4.170 -0.027 0.000 0.326 123 I C 2.037 178.305 176.117 0.252 0.000 1.283 123 I CA -0.072 61.440 61.300 0.354 0.000 1.161 123 I CB -0.097 38.066 38.000 0.272 0.000 1.012 123 I HN -0.148 nan 8.210 nan 0.000 0.421 124 R N 1.997 122.566 120.500 0.117 0.000 2.083 124 R HA -0.157 4.167 4.340 -0.027 0.000 0.237 124 R C 2.211 178.500 176.300 -0.017 0.000 1.137 124 R CA 1.441 57.569 56.100 0.047 0.000 0.951 124 R CB -0.679 29.632 30.300 0.018 0.000 0.851 124 R HN 0.505 nan 8.270 nan 0.000 0.434 125 R N -0.380 120.038 120.500 -0.136 0.000 2.261 125 R HA -0.099 4.224 4.340 -0.027 0.000 0.236 125 R C 1.165 177.213 176.300 -0.421 0.000 1.141 125 R CA 1.387 57.296 56.100 -0.319 0.000 1.001 125 R CB -0.485 29.524 30.300 -0.485 0.000 0.866 125 R HN 0.153 nan 8.270 nan 0.000 0.468 126 F N -0.030 119.929 119.950 0.015 0.000 2.727 126 F HA 0.375 4.888 4.527 -0.024 0.000 0.302 126 F C 1.567 177.374 175.800 0.012 0.000 1.097 126 F CA 0.357 58.366 58.000 0.016 0.000 1.330 126 F CB 1.162 40.175 39.000 0.022 0.000 1.084 126 F HN 0.307 nan 8.300 nan 0.000 0.578 127 G N 0.383 109.250 108.800 0.112 0.000 2.192 127 G HA2 -0.209 3.735 3.960 -0.027 0.000 0.193 127 G HA3 -0.209 3.735 3.960 -0.027 0.000 0.193 127 G C -0.119 174.811 174.900 0.051 0.000 0.999 127 G CA -0.319 44.822 45.100 0.069 0.000 0.659 127 G HN 0.185 nan 8.290 nan 0.000 0.503 128 L N 2.200 123.464 121.223 0.069 0.000 2.416 128 L HA 0.665 4.989 4.340 -0.027 0.000 0.272 128 L C -0.785 176.083 176.870 -0.004 0.000 1.161 128 L CA -0.337 54.519 54.840 0.027 0.000 0.845 128 L CB 0.733 42.819 42.059 0.045 0.000 1.119 128 L HN 0.110 nan 8.230 nan 0.000 0.464 129 D N 2.934 123.309 120.400 -0.041 0.000 2.505 129 D HA 0.508 5.132 4.640 -0.027 0.000 0.249 129 D C -0.495 175.749 176.300 -0.093 0.000 1.082 129 D CA -0.111 53.859 54.000 -0.049 0.000 0.839 129 D CB 1.907 42.680 40.800 -0.046 0.000 1.317 129 D HN 0.702 nan 8.370 nan 0.000 0.497 130 T N -1.420 113.087 114.554 -0.078 0.000 2.916 130 T HA 0.803 5.137 4.350 -0.027 0.000 0.292 130 T C -0.237 174.421 174.700 -0.071 0.000 1.064 130 T CA -0.951 61.083 62.100 -0.110 0.000 1.011 130 T CB 2.253 71.070 68.868 -0.084 0.000 1.152 130 T HN 0.367 nan 8.240 nan 0.000 0.510 131 M N 1.121 120.672 119.600 -0.081 0.000 2.365 131 M HA 0.465 4.929 4.480 -0.027 0.000 0.287 131 M C -3.136 173.163 176.300 -0.001 0.000 1.154 131 M CA -1.901 53.383 55.300 -0.027 0.000 0.941 131 M CB 2.469 35.060 32.600 -0.016 0.000 1.704 131 M HN 0.342 nan 8.290 nan 0.000 0.479 132 P HA 0.029 nan 4.420 nan 0.000 0.267 132 P C 0.310 177.672 177.300 0.104 0.000 1.205 132 P CA -0.286 62.852 63.100 0.063 0.000 0.765 132 P CB 0.564 32.301 31.700 0.061 0.000 0.828 133 L N 4.942 126.232 121.223 0.111 0.000 2.042 133 L HA -0.216 4.108 4.340 -0.027 0.000 0.210 133 L C 1.845 178.839 176.870 0.207 0.000 1.076 133 L CA 2.136 57.082 54.840 0.178 0.000 0.749 133 L CB -1.147 41.004 42.059 0.153 0.000 0.893 133 L HN 0.455 nan 8.230 nan 0.000 0.432 134 D N -0.816 119.664 120.400 0.133 0.000 2.149 134 D HA -0.277 4.347 4.640 -0.027 0.000 0.198 134 D C 1.758 178.117 176.300 0.097 0.000 0.990 134 D CA 1.633 55.696 54.000 0.104 0.000 0.839 134 D CB -0.290 40.552 40.800 0.070 0.000 0.948 134 D HN 0.472 nan 8.370 nan 0.000 0.460 135 K N -0.618 119.843 120.400 0.103 0.000 2.103 135 K HA -0.056 4.248 4.320 -0.027 0.000 0.204 135 K C 2.119 178.769 176.600 0.084 0.000 1.052 135 K CA 0.652 56.985 56.287 0.077 0.000 0.945 135 K CB -0.303 32.240 32.500 0.070 0.000 0.722 135 K HN 0.114 nan 8.250 nan 0.000 0.443 136 F N 2.049 122.007 119.950 0.013 0.000 2.134 136 F HA -0.152 4.360 4.527 -0.025 0.000 0.299 136 F C 1.847 177.665 175.800 0.031 0.000 1.097 136 F CA 1.244 59.246 58.000 0.004 0.000 1.264 136 F CB -0.142 38.858 39.000 0.000 0.000 1.001 136 F HN -0.129 nan 8.300 nan 0.000 0.479 137 I N 0.361 120.960 120.570 0.049 0.000 2.226 137 I HA -0.327 3.827 4.170 -0.027 0.000 0.245 137 I C 2.278 178.337 176.117 -0.096 0.000 1.100 137 I CA 1.599 62.883 61.300 -0.027 0.000 1.374 137 I CB -0.470 37.581 38.000 0.086 0.000 1.057 137 I HN 0.111 nan 8.210 nan 0.000 0.413 138 K N 0.224 120.593 120.400 -0.051 0.000 2.097 138 K HA -0.227 4.077 4.320 -0.027 0.000 0.205 138 K C 2.027 178.580 176.600 -0.078 0.000 1.050 138 K CA 1.310 57.571 56.287 -0.044 0.000 0.938 138 K CB -0.107 32.385 32.500 -0.012 0.000 0.718 138 K HN 0.130 nan 8.250 nan 0.000 0.442 139 E N 0.935 121.059 120.200 -0.126 0.000 2.077 139 E HA -0.147 4.187 4.350 -0.027 0.000 0.193 139 E C 1.743 178.253 176.600 -0.150 0.000 0.989 139 E CA 1.148 57.470 56.400 -0.130 0.000 0.800 139 E CB -0.048 29.557 29.700 -0.158 0.000 0.746 139 E HN 0.003 nan 8.360 nan 0.000 0.452 140 V N 1.042 120.797 119.914 -0.265 0.000 2.427 140 V HA -0.223 3.881 4.120 -0.027 0.000 0.248 140 V C 2.098 178.144 176.094 -0.080 0.000 1.051 140 V CA 2.161 64.356 62.300 -0.175 0.000 1.048 140 V CB -0.562 31.112 31.823 -0.248 0.000 0.666 140 V HN 0.308 nan 8.190 nan 0.000 0.456 141 E N -0.028 120.127 120.200 -0.076 0.000 2.077 141 E HA -0.209 4.125 4.350 -0.027 0.000 0.193 141 E C 2.274 178.855 176.600 -0.031 0.000 0.989 141 E CA 1.218 57.594 56.400 -0.039 0.000 0.800 141 E CB -0.192 29.490 29.700 -0.031 0.000 0.746 141 E HN 0.471 nan 8.360 nan 0.000 0.452 142 L N 0.559 121.761 121.223 -0.036 0.000 2.042 142 L HA -0.227 4.097 4.340 -0.027 0.000 0.210 142 L C 2.400 179.258 176.870 -0.021 0.000 1.076 142 L CA 1.286 56.111 54.840 -0.024 0.000 0.749 142 L CB -0.147 41.898 42.059 -0.023 0.000 0.893 142 L HN 0.296 nan 8.230 nan 0.000 0.432 143 M N -1.345 118.241 119.600 -0.024 0.000 2.108 143 M HA -0.244 4.219 4.480 -0.027 0.000 0.261 143 M C 2.116 178.404 176.300 -0.019 0.000 1.066 143 M CA 1.623 56.912 55.300 -0.018 0.000 1.107 143 M CB -0.374 32.219 32.600 -0.012 0.000 1.356 143 M HN 0.144 nan 8.290 nan 0.000 0.406 144 V N 0.172 120.076 119.914 -0.018 0.000 2.307 144 V HA -0.268 3.836 4.120 -0.027 0.000 0.245 144 V C 2.222 178.308 176.094 -0.014 0.000 1.045 144 V CA 2.174 64.465 62.300 -0.015 0.000 1.024 144 V CB -0.838 30.978 31.823 -0.012 0.000 0.651 144 V HN 0.540 nan 8.190 nan 0.000 0.449 145 E N 0.407 120.599 120.200 -0.013 0.000 2.118 145 E HA -0.279 4.055 4.350 -0.027 0.000 0.195 145 E C 2.131 178.724 176.600 -0.011 0.000 0.992 145 E CA 1.485 57.878 56.400 -0.011 0.000 0.804 145 E CB -0.045 29.648 29.700 -0.010 0.000 0.741 145 E HN 0.587 nan 8.360 nan 0.000 0.458 146 K N 0.475 120.867 120.400 -0.013 0.000 2.366 146 K HA 0.007 4.311 4.320 -0.027 0.000 0.198 146 K C 0.397 176.989 176.600 -0.014 0.000 1.044 146 K CA 0.277 56.556 56.287 -0.012 0.000 0.973 146 K CB 0.095 32.587 32.500 -0.013 0.000 0.767 146 K HN 0.217 nan 8.250 nan 0.000 0.475 147 E N 1.543 121.734 120.200 -0.016 0.000 2.418 147 E HA 0.020 4.354 4.350 -0.027 0.000 0.261 147 E C 0.291 176.882 176.600 -0.014 0.000 1.070 147 E CA -0.168 56.221 56.400 -0.017 0.000 0.931 147 E CB 0.645 30.334 29.700 -0.019 0.000 0.954 147 E HN 0.075 nan 8.360 nan 0.000 0.439 148 L N 0.000 121.214 121.223 -0.015 0.000 2.949 148 L HA 0.000 4.324 4.340 -0.027 0.000 0.249 148 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 148 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502