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 1s3z_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDIRQMNKTH LEHWRGLRKQ LWPGHPDDAH LADGEEILQA DHLASFIAMA DATA SEQUENCE DGVAIGFADA SIRHDYVNGC DSSPVVFLEG IFVLPSFRQR GVAKQLIAAV DATA SEQUENCE QRWGTNKGCR EMASDTSPEN TISQKVHQAL GFEETERVIF YRKRC 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 D N 3.031 123.438 120.400 0.012 0.000 2.228 2 D HA 0.546 5.186 4.640 -0.001 0.000 0.247 2 D C -0.600 175.707 176.300 0.011 0.000 0.995 2 D CA -0.486 53.523 54.000 0.016 0.000 0.903 2 D CB 1.985 42.800 40.800 0.025 0.000 1.205 2 D HN 0.398 nan 8.370 nan 0.000 0.459 3 I N 1.064 121.648 120.570 0.023 0.000 2.378 3 I HA 0.328 4.498 4.170 -0.001 0.000 0.291 3 I C 0.290 176.442 176.117 0.060 0.000 0.992 3 I CA -0.652 60.670 61.300 0.038 0.000 1.154 3 I CB 1.193 39.218 38.000 0.042 0.000 1.315 3 I HN 0.392 nan 8.210 nan 0.000 0.448 4 R N 4.035 124.553 120.500 0.030 0.000 2.744 4 R HA 0.535 4.875 4.340 -0.001 0.000 0.279 4 R C -0.602 175.663 176.300 -0.058 0.000 0.977 4 R CA -0.967 55.141 56.100 0.013 0.000 0.906 4 R CB 2.001 32.294 30.300 -0.013 0.000 1.197 4 R HN 0.503 nan 8.270 nan 0.000 0.463 5 Q N 2.308 122.056 119.800 -0.087 0.000 2.332 5 Q HA 0.125 4.465 4.340 -0.001 0.000 0.263 5 Q C -0.291 175.516 176.000 -0.322 0.000 0.979 5 Q CA -0.194 55.358 55.803 -0.419 0.000 0.885 5 Q CB 1.055 29.536 28.738 -0.428 0.000 1.218 5 Q HN 0.544 nan 8.270 nan 0.000 0.405 6 M N 3.886 123.215 119.600 -0.452 0.000 2.249 6 M HA 0.025 4.505 4.480 -0.001 0.000 0.340 6 M C -0.900 175.330 176.300 -0.118 0.000 1.166 6 M CA 0.378 55.532 55.300 -0.245 0.000 1.115 6 M CB 0.257 32.558 32.600 -0.499 0.000 1.606 6 M HN 0.803 nan 8.290 nan 0.000 0.448 7 N N 2.615 121.376 118.700 0.102 0.000 2.697 7 N HA 0.315 5.054 4.740 -0.001 0.000 0.272 7 N C -0.266 175.137 175.510 -0.177 0.000 1.381 7 N CA -0.749 52.230 53.050 -0.118 0.000 0.797 7 N CB 0.489 38.896 38.487 -0.134 0.000 1.523 7 N HN 0.645 nan 8.380 nan 0.000 0.518 8 K N -1.442 118.852 120.400 -0.175 0.000 2.144 8 K HA -0.281 4.039 4.320 -0.001 0.000 0.209 8 K C 1.266 177.761 176.600 -0.175 0.000 1.047 8 K CA 2.358 58.553 56.287 -0.154 0.000 0.927 8 K CB -1.009 31.418 32.500 -0.121 0.000 0.716 8 K HN 0.748 nan 8.250 nan 0.000 0.454 9 T N -1.273 113.119 114.554 -0.270 0.000 2.915 9 T HA -0.117 4.233 4.350 -0.001 0.000 0.269 9 T C 1.287 175.801 174.700 -0.311 0.000 1.071 9 T CA 1.306 63.219 62.100 -0.312 0.000 1.132 9 T CB -0.462 68.181 68.868 -0.374 0.000 0.878 9 T HN 0.584 nan 8.240 nan 0.000 0.479 10 H N 0.067 119.064 119.070 -0.123 0.000 2.553 10 H HA 0.433 4.988 4.556 -0.001 0.000 0.265 10 H C 1.960 177.274 175.328 -0.022 0.000 0.964 10 H CA 0.024 56.018 56.048 -0.090 0.000 1.156 10 H CB -0.058 29.650 29.762 -0.091 0.000 1.411 10 H HN 0.226 nan 8.280 nan 0.000 0.558 11 L N 0.605 121.856 121.223 0.046 0.000 2.013 11 L HA -0.234 4.106 4.340 -0.001 0.000 0.212 11 L C 2.527 179.539 176.870 0.236 0.000 1.073 11 L CA 1.768 56.692 54.840 0.141 0.000 0.753 11 L CB -0.321 41.774 42.059 0.060 0.000 0.890 11 L HN 0.406 nan 8.230 nan 0.000 0.432 12 E N -0.479 119.789 120.200 0.112 0.000 2.085 12 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 12 E C 2.103 178.841 176.600 0.231 0.000 0.994 12 E CA 1.425 57.903 56.400 0.130 0.000 0.801 12 E CB -0.033 29.710 29.700 0.072 0.000 0.743 12 E HN 0.601 nan 8.360 nan 0.000 0.453 13 H N -1.894 117.219 119.070 0.071 0.000 2.428 13 H HA -0.123 4.433 4.556 -0.001 0.000 0.296 13 H C 1.699 177.043 175.328 0.027 0.000 1.062 13 H CA 0.766 56.840 56.048 0.043 0.000 1.350 13 H CB -0.106 29.695 29.762 0.065 0.000 1.403 13 H HN 0.380 nan 8.280 nan 0.000 0.533 14 W N 2.618 123.907 121.300 -0.018 0.000 2.355 14 W HA -0.161 4.498 4.660 -0.001 0.000 0.309 14 W C 2.195 178.507 176.519 -0.345 0.000 1.206 14 W CA 1.151 58.351 57.345 -0.242 0.000 1.284 14 W CB -0.158 29.168 29.460 -0.223 0.000 1.145 14 W HN -0.105 nan 8.180 nan 0.000 0.502 15 R N -0.133 120.250 120.500 -0.196 0.000 2.105 15 R HA -0.131 4.209 4.340 -0.001 0.000 0.239 15 R C 2.487 178.478 176.300 -0.515 0.000 1.135 15 R CA 1.523 57.331 56.100 -0.488 0.000 0.967 15 R CB -1.267 28.940 30.300 -0.156 0.000 0.861 15 R HN 0.436 nan 8.270 nan 0.000 0.442 16 G N 1.012 109.641 108.800 -0.285 0.000 2.402 16 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.216 16 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.216 16 G C 1.462 176.165 174.900 -0.329 0.000 1.162 16 G CA 0.329 45.272 45.100 -0.261 0.000 0.777 16 G HN 0.130 nan 8.290 nan 0.000 0.539 17 L N -0.487 120.537 121.223 -0.331 0.000 2.056 17 L HA 0.058 4.397 4.340 -0.001 0.000 0.207 17 L C 2.909 179.455 176.870 -0.541 0.000 1.078 17 L CA 0.944 55.595 54.840 -0.315 0.000 0.749 17 L CB -0.333 41.737 42.059 0.020 0.000 0.901 17 L HN 0.140 nan 8.230 nan 0.000 0.433 18 R N 0.658 120.672 120.500 -0.810 0.000 2.096 18 R HA -0.176 4.164 4.340 -0.001 0.000 0.235 18 R C 2.205 178.211 176.300 -0.490 0.000 1.127 18 R CA 1.382 57.020 56.100 -0.769 0.000 0.968 18 R CB 0.045 29.634 30.300 -1.185 0.000 0.861 18 R HN 0.240 nan 8.270 nan 0.000 0.440 19 K N -0.221 119.806 120.400 -0.622 0.000 2.211 19 K HA -0.134 4.186 4.320 -0.001 0.000 0.203 19 K C 2.100 178.533 176.600 -0.278 0.000 1.050 19 K CA 1.325 57.368 56.287 -0.406 0.000 0.945 19 K CB 0.095 32.348 32.500 -0.411 0.000 0.732 19 K HN 0.320 nan 8.250 nan 0.000 0.451 20 Q N 0.139 119.671 119.800 -0.447 0.000 2.137 20 Q HA -0.070 4.270 4.340 -0.001 0.000 0.198 20 Q C 2.027 177.696 176.000 -0.552 0.000 0.960 20 Q CA 0.652 56.171 55.803 -0.473 0.000 0.847 20 Q CB -0.022 28.347 28.738 -0.615 0.000 0.915 20 Q HN 0.169 nan 8.270 nan 0.000 0.448 21 L N -0.344 120.406 121.223 -0.789 0.000 2.027 21 L HA -0.083 4.257 4.340 -0.001 0.000 0.206 21 L C 0.213 176.851 176.870 -0.386 0.000 1.074 21 L CA 1.453 55.894 54.840 -0.664 0.000 0.745 21 L CB 0.134 41.631 42.059 -0.935 0.000 0.898 21 L HN 0.215 nan 8.230 nan 0.000 0.433 22 W N -0.114 121.147 121.300 -0.065 0.000 2.319 22 W HA 0.376 5.036 4.660 -0.001 0.000 0.288 22 W C -1.767 174.780 176.519 0.046 0.000 0.959 22 W CA -2.147 55.200 57.345 0.003 0.000 1.784 22 W CB -0.117 29.339 29.460 -0.007 0.000 1.848 22 W HN 0.130 nan 8.180 nan 0.000 0.408 23 P HA -0.119 nan 4.420 nan 0.000 0.219 23 P C 1.790 179.179 177.300 0.149 0.000 1.146 23 P CA 1.845 65.019 63.100 0.124 0.000 0.808 23 P CB 0.282 32.022 31.700 0.066 0.000 0.779 24 G N -2.061 106.837 108.800 0.164 0.000 2.572 24 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.216 24 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.216 24 G C 0.292 175.264 174.900 0.120 0.000 1.133 24 G CA 0.116 45.285 45.100 0.114 0.000 0.791 24 G HN 0.310 nan 8.290 nan 0.000 0.538 25 H N 1.677 120.783 119.070 0.060 0.000 2.886 25 H HA 0.327 4.883 4.556 -0.001 0.000 0.329 25 H C -2.081 173.236 175.328 -0.019 0.000 1.044 25 H CA -1.660 54.362 56.048 -0.042 0.000 1.456 25 H CB 0.811 30.513 29.762 -0.099 0.000 1.464 25 H HN -0.003 nan 8.280 nan 0.000 0.573 26 P HA -0.045 nan 4.420 nan 0.000 0.265 26 P C 0.242 177.484 177.300 -0.097 0.000 1.193 26 P CA 0.053 63.039 63.100 -0.190 0.000 0.765 26 P CB 0.687 32.238 31.700 -0.249 0.000 0.823 27 D N 1.033 121.470 120.400 0.062 0.000 2.221 27 D HA -0.181 4.458 4.640 -0.001 0.000 0.204 27 D C 1.456 177.819 176.300 0.105 0.000 0.982 27 D CA 1.114 55.229 54.000 0.192 0.000 0.857 27 D CB -0.312 40.546 40.800 0.097 0.000 0.934 27 D HN 0.459 nan 8.370 nan 0.000 0.475 28 D N 0.184 120.585 120.400 0.001 0.000 2.144 28 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 28 D C 1.871 178.146 176.300 -0.041 0.000 0.984 28 D CA 1.243 55.232 54.000 -0.019 0.000 0.834 28 D CB 0.056 40.827 40.800 -0.048 0.000 0.955 28 D HN 0.143 nan 8.370 nan 0.000 0.465 29 A N 0.181 122.906 122.820 -0.159 0.000 1.968 29 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 29 A C 2.040 179.594 177.584 -0.051 0.000 1.169 29 A CA 1.017 52.935 52.037 -0.198 0.000 0.638 29 A CB -0.764 17.884 19.000 -0.586 0.000 0.812 29 A HN 0.358 nan 8.150 nan 0.000 0.446 30 H N -0.043 119.087 119.070 0.101 0.000 2.387 30 H HA -0.076 4.480 4.556 -0.001 0.000 0.299 30 H C 2.056 177.490 175.328 0.176 0.000 1.099 30 H CA 1.592 57.707 56.048 0.111 0.000 1.315 30 H CB -0.310 29.435 29.762 -0.028 0.000 1.380 30 H HN 0.410 nan 8.280 nan 0.000 0.513 31 L N 0.141 121.491 121.223 0.212 0.000 1.976 31 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 31 L C 2.957 179.913 176.870 0.143 0.000 1.071 31 L CA 1.178 56.117 54.840 0.165 0.000 0.746 31 L CB -0.595 41.521 42.059 0.096 0.000 0.890 31 L HN 0.220 nan 8.230 nan 0.000 0.432 32 A N -0.255 122.623 122.820 0.098 0.000 1.902 32 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 32 A C 1.890 179.542 177.584 0.112 0.000 1.181 32 A CA 2.008 54.091 52.037 0.077 0.000 0.623 32 A CB -0.579 18.446 19.000 0.042 0.000 0.818 32 A HN 0.420 nan 8.150 nan 0.000 0.443 33 D N -0.185 120.320 120.400 0.175 0.000 2.117 33 D HA -0.098 4.542 4.640 -0.001 0.000 0.197 33 D C 2.075 178.520 176.300 0.241 0.000 0.987 33 D CA 1.496 55.637 54.000 0.235 0.000 0.829 33 D CB -0.818 40.185 40.800 0.338 0.000 0.961 33 D HN 0.438 nan 8.370 nan 0.000 0.460 34 G N 0.786 109.781 108.800 0.324 0.000 2.459 34 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.217 34 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.217 34 G C 1.465 176.317 174.900 -0.080 0.000 1.183 34 G CA 0.968 46.075 45.100 0.012 0.000 0.776 34 G HN 0.362 nan 8.290 nan 0.000 0.552 35 E N 0.285 120.488 120.200 0.005 0.000 2.085 35 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 35 E C 2.254 178.837 176.600 -0.029 0.000 0.994 35 E CA 1.511 57.900 56.400 -0.019 0.000 0.801 35 E CB -0.240 29.467 29.700 0.010 0.000 0.743 35 E HN 0.652 nan 8.360 nan 0.000 0.453 36 E N 0.256 120.457 120.200 0.001 0.000 2.077 36 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 36 E C 2.195 178.768 176.600 -0.045 0.000 0.989 36 E CA 1.260 57.662 56.400 0.003 0.000 0.800 36 E CB -0.135 29.590 29.700 0.041 0.000 0.746 36 E HN 0.384 nan 8.360 nan 0.000 0.452 37 I N 0.592 121.113 120.570 -0.082 0.000 2.208 37 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 37 I C 2.180 178.185 176.117 -0.186 0.000 1.097 37 I CA 0.594 61.798 61.300 -0.160 0.000 1.363 37 I CB -0.105 37.747 38.000 -0.246 0.000 1.051 37 I HN 0.223 nan 8.210 nan 0.000 0.413 38 L N 0.104 121.218 121.223 -0.181 0.000 2.156 38 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 38 L C 2.412 179.226 176.870 -0.093 0.000 1.095 38 L CA 1.610 56.355 54.840 -0.159 0.000 0.770 38 L CB -1.011 40.953 42.059 -0.157 0.000 0.914 38 L HN 0.273 nan 8.230 nan 0.000 0.439 39 Q N 0.158 119.920 119.800 -0.064 0.000 2.187 39 Q HA 0.122 4.462 4.340 -0.001 0.000 0.199 39 Q C 0.722 176.719 176.000 -0.005 0.000 0.957 39 Q CA 0.847 56.635 55.803 -0.026 0.000 0.857 39 Q CB -0.005 28.729 28.738 -0.007 0.000 0.929 39 Q HN 0.370 nan 8.270 nan 0.000 0.453 40 A N 0.372 123.175 122.820 -0.028 0.000 2.309 40 A HA 0.248 4.568 4.320 -0.001 0.000 0.298 40 A C 0.196 177.793 177.584 0.022 0.000 1.165 40 A CA -0.084 51.951 52.037 -0.004 0.000 0.821 40 A CB 0.589 19.515 19.000 -0.125 0.000 1.102 40 A HN 0.357 nan 8.150 nan 0.000 0.500 41 D N 0.475 120.955 120.400 0.132 0.000 2.219 41 D HA -0.169 4.470 4.640 -0.001 0.000 0.205 41 D C 1.489 177.964 176.300 0.291 0.000 0.970 41 D CA 1.808 55.921 54.000 0.188 0.000 0.851 41 D CB 0.056 40.962 40.800 0.177 0.000 0.943 41 D HN 0.763 nan 8.370 nan 0.000 0.488 42 H N -1.058 118.166 119.070 0.257 0.000 2.526 42 H HA 0.179 4.735 4.556 0.000 0.000 0.274 42 H C -0.362 175.254 175.328 0.481 0.000 0.999 42 H CA -0.178 56.069 56.048 0.331 0.000 1.157 42 H CB -0.010 29.919 29.762 0.278 0.000 1.407 42 H HN 0.067 nan 8.280 nan 0.000 0.568 43 L N 1.301 122.543 121.223 0.032 0.000 2.354 43 L HA 0.749 5.088 4.340 -0.001 0.000 0.264 43 L C -0.558 176.183 176.870 -0.216 0.000 1.008 43 L CA -0.975 53.850 54.840 -0.025 0.000 0.819 43 L CB 2.047 43.964 42.059 -0.237 0.000 1.339 43 L HN 0.398 nan 8.230 nan 0.000 0.420 44 A N 1.117 123.591 122.820 -0.576 0.000 2.577 44 A HA 0.830 5.149 4.320 -0.001 0.000 0.297 44 A C -1.211 175.932 177.584 -0.736 0.000 1.060 44 A CA -0.408 51.059 52.037 -0.951 0.000 0.697 44 A CB 1.490 19.341 19.000 -1.914 0.000 1.281 44 A HN 0.518 nan 8.150 nan 0.000 0.402 45 S N 0.070 115.306 115.700 -0.774 0.000 2.600 45 S HA 0.920 5.390 4.470 -0.001 0.000 0.300 45 S C -1.275 172.865 174.600 -0.767 0.000 1.087 45 S CA -0.277 57.673 58.200 -0.416 0.000 0.965 45 S CB 0.941 63.991 63.200 -0.250 0.000 1.089 45 S HN 0.499 nan 8.310 nan 0.000 0.496 46 F N 0.961 120.872 119.950 -0.064 0.000 2.551 46 F HA 0.646 5.172 4.527 -0.001 0.000 0.316 46 F C -0.525 175.271 175.800 -0.007 0.000 1.089 46 F CA -0.754 57.193 58.000 -0.088 0.000 0.915 46 F CB 1.087 40.042 39.000 -0.075 0.000 1.186 46 F HN 0.264 nan 8.300 nan 0.000 0.456 47 I N 2.200 122.784 120.570 0.024 0.000 2.433 47 I HA 0.654 4.823 4.170 -0.001 0.000 0.292 47 I C -0.415 175.698 176.117 -0.006 0.000 1.001 47 I CA -0.579 60.725 61.300 0.005 0.000 1.119 47 I CB 1.943 39.800 38.000 -0.239 0.000 1.289 47 I HN 0.692 nan 8.210 nan 0.000 0.438 48 A N 7.819 130.653 122.820 0.023 0.000 2.260 48 A HA 0.838 5.158 4.320 -0.001 0.000 0.314 48 A C -0.395 177.152 177.584 -0.061 0.000 1.257 48 A CA -0.567 51.457 52.037 -0.021 0.000 0.871 48 A CB 0.419 19.399 19.000 -0.034 0.000 1.166 48 A HN 0.593 nan 8.150 nan 0.000 0.522 49 M N 1.987 121.555 119.600 -0.053 0.000 2.436 49 M HA 0.634 5.114 4.480 -0.001 0.000 0.331 49 M C -0.208 176.051 176.300 -0.068 0.000 1.135 49 M CA -0.369 54.898 55.300 -0.054 0.000 0.987 49 M CB 1.645 34.247 32.600 0.003 0.000 1.687 49 M HN 0.726 nan 8.290 nan 0.000 0.445 50 A N 1.975 124.734 122.820 -0.101 0.000 2.311 50 A HA 0.551 4.870 4.320 -0.001 0.000 0.306 50 A C 0.048 177.646 177.584 0.023 0.000 1.189 50 A CA -0.336 51.680 52.037 -0.034 0.000 0.791 50 A CB 0.482 19.430 19.000 -0.087 0.000 1.172 50 A HN 0.998 nan 8.150 nan 0.000 0.481 51 D N 1.986 122.415 120.400 0.048 0.000 2.772 51 D HA -0.129 4.510 4.640 -0.001 0.000 0.233 51 D C 1.159 177.489 176.300 0.050 0.000 1.143 51 D CA 2.691 56.723 54.000 0.053 0.000 0.700 51 D CB -1.097 39.743 40.800 0.067 0.000 1.076 51 D HN 2.228 nan 8.370 nan 0.000 0.430 52 G N -2.307 106.521 108.800 0.046 0.000 2.179 52 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.260 52 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.260 52 G C 0.321 175.273 174.900 0.087 0.000 0.977 52 G CA 0.249 45.386 45.100 0.061 0.000 0.641 52 G HN 0.983 nan 8.290 nan 0.000 0.533 53 V N 0.907 120.858 119.914 0.062 0.000 2.459 53 V HA 0.789 4.909 4.120 -0.001 0.000 0.295 53 V C 0.768 176.868 176.094 0.010 0.000 1.029 53 V CA -0.472 61.870 62.300 0.071 0.000 0.874 53 V CB 1.677 33.515 31.823 0.025 0.000 0.985 53 V HN 1.114 nan 8.190 nan 0.000 0.438 54 A N 5.660 128.526 122.820 0.076 0.000 2.451 54 A HA 0.498 4.817 4.320 -0.001 0.000 0.266 54 A C 0.673 178.222 177.584 -0.059 0.000 1.119 54 A CA -0.071 51.988 52.037 0.036 0.000 0.786 54 A CB -0.087 19.002 19.000 0.148 0.000 1.061 54 A HN 0.953 nan 8.150 nan 0.000 0.503 55 I N 0.327 120.802 120.570 -0.157 0.000 4.240 55 I HA 0.464 4.633 4.170 -0.001 0.000 0.331 55 I C 0.327 176.378 176.117 -0.109 0.000 1.381 55 I CA 0.536 61.673 61.300 -0.271 0.000 1.136 55 I CB -0.191 37.246 38.000 -0.937 0.000 1.137 55 I HN 0.574 nan 8.210 nan 0.000 0.411 56 G N 1.925 110.734 108.800 0.016 0.000 2.673 56 G HA2 0.583 4.542 3.960 -0.001 0.000 0.292 56 G HA3 0.583 4.542 3.960 -0.001 0.000 0.292 56 G C -1.789 173.252 174.900 0.236 0.000 1.450 56 G CA -0.479 44.672 45.100 0.084 0.000 0.837 56 G HN 0.350 nan 8.290 nan 0.000 0.505 57 F N -0.956 119.050 119.950 0.092 0.000 2.713 57 F HA 0.911 5.437 4.527 -0.001 0.000 0.311 57 F C -0.717 175.161 175.800 0.129 0.000 1.141 57 F CA -1.351 56.731 58.000 0.137 0.000 0.939 57 F CB 1.537 40.687 39.000 0.250 0.000 1.325 57 F HN 1.135 nan 8.300 nan 0.000 0.453 58 A N 1.725 124.666 122.820 0.202 0.000 2.398 58 A HA 0.660 4.979 4.320 -0.001 0.000 0.301 58 A C -1.971 175.873 177.584 0.434 0.000 1.041 58 A CA -0.643 51.452 52.037 0.098 0.000 0.711 58 A CB 1.204 20.253 19.000 0.081 0.000 1.240 58 A HN 0.703 nan 8.150 nan 0.000 0.420 59 D N 1.158 121.826 120.400 0.447 0.000 2.193 59 D HA 0.697 5.337 4.640 -0.001 0.000 0.244 59 D C 0.010 176.527 176.300 0.362 0.000 1.064 59 D CA 0.505 54.794 54.000 0.483 0.000 0.845 59 D CB 1.908 43.085 40.800 0.628 0.000 1.148 59 D HN 0.820 nan 8.370 nan 0.000 0.464 60 A N 1.206 124.195 122.820 0.281 0.000 2.527 60 A HA 0.813 5.133 4.320 -0.001 0.000 0.293 60 A C -0.661 177.152 177.584 0.381 0.000 1.117 60 A CA -0.596 51.653 52.037 0.352 0.000 0.723 60 A CB 1.596 20.839 19.000 0.405 0.000 1.313 60 A HN 0.508 nan 8.150 nan 0.000 0.411 61 S N -0.192 115.843 115.700 0.558 0.000 2.618 61 S HA 0.759 5.229 4.470 -0.001 0.000 0.277 61 S C -1.126 173.795 174.600 0.536 0.000 1.138 61 S CA -0.675 57.867 58.200 0.570 0.000 0.844 61 S CB 1.167 64.600 63.200 0.388 0.000 1.127 61 S HN 0.625 nan 8.310 nan 0.000 0.474 62 I N 1.848 122.648 120.570 0.384 0.000 2.312 62 I HA 0.420 4.589 4.170 -0.001 0.000 0.290 62 I C 0.427 176.531 176.117 -0.023 0.000 1.008 62 I CA -0.385 60.942 61.300 0.044 0.000 1.226 62 I CB 0.828 38.768 38.000 -0.100 0.000 1.371 62 I HN 0.664 nan 8.210 nan 0.000 0.468 63 R N 5.093 125.541 120.500 -0.088 0.000 2.312 63 R HA 0.345 4.685 4.340 -0.001 0.000 0.311 63 R C -0.021 176.107 176.300 -0.287 0.000 1.004 63 R CA -0.485 55.555 56.100 -0.100 0.000 0.902 63 R CB 1.286 31.575 30.300 -0.018 0.000 1.073 63 R HN 0.545 nan 8.270 nan 0.000 0.457 64 H N -0.780 118.300 119.070 0.016 0.000 2.705 64 H HA 0.136 4.691 4.556 -0.002 0.000 0.269 64 H C -0.281 175.059 175.328 0.020 0.000 0.998 64 H CA 0.032 56.085 56.048 0.009 0.000 1.193 64 H CB 0.647 30.399 29.762 -0.016 0.000 1.485 64 H HN 0.471 nan 8.280 nan 0.000 0.521 65 D N -0.496 119.965 120.400 0.102 0.000 2.539 65 D HA -0.000 4.639 4.640 -0.001 0.000 0.276 65 D C -0.201 176.163 176.300 0.105 0.000 1.206 65 D CA -0.628 53.436 54.000 0.108 0.000 1.081 65 D CB 0.536 41.390 40.800 0.090 0.000 1.142 65 D HN 0.063 nan 8.370 nan 0.000 0.595 66 Y N 0.480 120.809 120.300 0.050 0.000 2.511 66 Y HA 0.248 4.799 4.550 0.002 0.000 0.332 66 Y C -0.614 175.326 175.900 0.067 0.000 1.177 66 Y CA 0.169 58.303 58.100 0.057 0.000 1.422 66 Y CB 0.391 38.884 38.460 0.056 0.000 1.271 66 Y HN -0.104 nan 8.280 nan 0.000 0.550 67 V N 6.643 126.048 119.914 -0.847 0.000 2.443 67 V HA 0.185 4.305 4.120 -0.001 0.000 0.293 67 V C -0.690 174.919 176.094 -0.808 0.000 1.021 67 V CA -1.411 60.571 62.300 -0.531 0.000 0.848 67 V CB 1.387 33.135 31.823 -0.125 0.000 0.998 67 V HN 0.799 nan 8.190 nan 0.000 0.424 68 N N 3.314 121.776 118.700 -0.396 0.000 2.292 68 N HA 0.319 5.059 4.740 -0.001 0.000 0.258 68 N C 1.312 176.809 175.510 -0.022 0.000 1.261 68 N CA 1.639 54.646 53.050 -0.072 0.000 0.845 68 N CB 0.457 39.043 38.487 0.166 0.000 1.064 68 N HN 1.135 nan 8.380 nan 0.000 0.471 69 G N 0.229 109.060 108.800 0.051 0.000 2.234 69 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.260 69 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.260 69 G C 0.125 175.047 174.900 0.037 0.000 0.987 69 G CA 0.266 45.404 45.100 0.063 0.000 0.625 69 G HN 0.687 nan 8.290 nan 0.000 0.532 70 C N 1.161 120.445 119.300 -0.025 0.000 2.370 70 C HA 0.620 5.080 4.460 -0.001 0.000 0.354 70 C C 0.981 175.982 174.990 0.018 0.000 1.218 70 C CA 0.307 59.319 59.018 -0.011 0.000 2.154 70 C CB 1.306 29.024 27.740 -0.036 0.000 2.391 70 C HN 0.588 nan 8.230 nan 0.000 0.540 71 D N -0.148 120.275 120.400 0.038 0.000 2.469 71 D HA 0.155 4.794 4.640 -0.001 0.000 0.215 71 D C 0.402 176.733 176.300 0.052 0.000 1.154 71 D CA 0.013 54.050 54.000 0.063 0.000 0.832 71 D CB 0.111 40.947 40.800 0.061 0.000 1.008 71 D HN 0.531 nan 8.370 nan 0.000 0.506 72 S N -1.349 114.371 115.700 0.033 0.000 2.704 72 S HA 0.789 5.258 4.470 -0.001 0.000 0.296 72 S C -0.651 173.962 174.600 0.022 0.000 1.138 72 S CA -0.775 57.443 58.200 0.029 0.000 0.875 72 S CB 2.164 65.373 63.200 0.016 0.000 1.151 72 S HN 0.006 nan 8.310 nan 0.000 0.500 73 S N 1.154 116.868 115.700 0.023 0.000 2.533 73 S HA 0.721 5.190 4.470 -0.001 0.000 0.271 73 S C -2.964 171.646 174.600 0.016 0.000 1.143 73 S CA -1.060 57.150 58.200 0.016 0.000 0.891 73 S CB 1.046 64.277 63.200 0.051 0.000 1.105 73 S HN 0.836 nan 8.310 nan 0.000 0.468 74 P HA 0.453 nan 4.420 nan 0.000 0.274 74 P C -1.115 176.130 177.300 -0.091 0.000 1.256 74 P CA -0.463 62.559 63.100 -0.131 0.000 0.795 74 P CB 0.502 32.039 31.700 -0.271 0.000 1.038 75 V N 0.554 120.415 119.914 -0.088 0.000 2.656 75 V HA 0.209 4.329 4.120 -0.001 0.000 0.307 75 V C 0.038 176.156 176.094 0.040 0.000 1.051 75 V CA -0.854 61.447 62.300 0.001 0.000 0.893 75 V CB 2.203 34.065 31.823 0.066 0.000 0.999 75 V HN 0.333 nan 8.190 nan 0.000 0.426 76 V N 3.581 123.531 119.914 0.061 0.000 2.461 76 V HA 0.446 4.565 4.120 -0.001 0.000 0.275 76 V C -0.520 175.718 176.094 0.240 0.000 1.047 76 V CA -0.356 62.026 62.300 0.136 0.000 0.955 76 V CB 0.720 32.627 31.823 0.140 0.000 0.988 76 V HN 0.644 nan 8.190 nan 0.000 0.471 77 F N 5.042 125.103 119.950 0.185 0.000 2.467 77 F HA 0.614 5.141 4.527 -0.001 0.000 0.336 77 F C -0.255 175.681 175.800 0.225 0.000 1.123 77 F CA -1.087 57.023 58.000 0.183 0.000 0.964 77 F CB 1.789 40.872 39.000 0.138 0.000 1.136 77 F HN 0.477 nan 8.300 nan 0.000 0.447 78 L N 6.568 127.746 121.223 -0.075 0.000 2.363 78 L HA 0.254 4.594 4.340 -0.001 0.000 0.286 78 L C 0.972 177.996 176.870 0.256 0.000 1.106 78 L CA 0.469 55.356 54.840 0.080 0.000 0.859 78 L CB 0.087 42.114 42.059 -0.053 0.000 1.223 78 L HN 0.614 nan 8.230 nan 0.000 0.446 79 E N 3.716 124.188 120.200 0.452 0.000 2.285 79 E HA 0.232 4.582 4.350 -0.001 0.000 0.194 79 E C 0.657 177.576 176.600 0.531 0.000 0.997 79 E CA 0.723 57.438 56.400 0.525 0.000 0.845 79 E CB 0.335 30.304 29.700 0.448 0.000 0.782 79 E HN 0.764 nan 8.360 nan 0.000 0.491 80 G N 0.520 109.548 108.800 0.381 0.000 2.442 80 G HA2 0.473 4.432 3.960 -0.001 0.000 0.296 80 G HA3 0.473 4.432 3.960 -0.001 0.000 0.296 80 G C -1.744 173.075 174.900 -0.135 0.000 1.564 80 G CA -0.693 44.528 45.100 0.203 0.000 0.828 80 G HN 0.044 nan 8.290 nan 0.000 0.571 81 I N 0.345 120.714 120.570 -0.334 0.000 2.775 81 I HA 0.872 5.041 4.170 -0.001 0.000 0.295 81 I C -2.109 173.723 176.117 -0.475 0.000 1.287 81 I CA -1.263 59.745 61.300 -0.486 0.000 1.029 81 I CB 2.226 40.063 38.000 -0.271 0.000 1.282 81 I HN 0.670 nan 8.210 nan 0.000 0.426 82 F N 6.899 126.367 119.950 -0.803 0.000 2.615 82 F HA 0.715 5.241 4.527 -0.001 0.000 0.312 82 F C -2.011 173.598 175.800 -0.318 0.000 1.119 82 F CA -0.405 57.284 58.000 -0.517 0.000 0.979 82 F CB 1.699 40.393 39.000 -0.509 0.000 1.266 82 F HN 0.122 nan 8.300 nan 0.000 0.444 83 V N 6.303 125.736 119.914 -0.801 0.000 2.588 83 V HA 0.404 4.523 4.120 -0.001 0.000 0.304 83 V C -0.223 175.388 176.094 -0.805 0.000 1.042 83 V CA -0.981 61.007 62.300 -0.520 0.000 0.877 83 V CB 1.960 33.600 31.823 -0.304 0.000 0.996 83 V HN 0.730 nan 8.190 nan 0.000 0.425 84 L N 6.284 127.308 121.223 -0.332 0.000 2.514 84 L HA 0.085 4.424 4.340 -0.001 0.000 0.280 84 L C -1.204 175.598 176.870 -0.113 0.000 1.223 84 L CA -0.875 53.880 54.840 -0.142 0.000 0.864 84 L CB 0.441 42.591 42.059 0.152 0.000 1.118 84 L HN 0.481 nan 8.230 nan 0.000 0.494 85 P HA -0.198 nan 4.420 nan 0.000 0.216 85 P C 1.451 178.727 177.300 -0.040 0.000 1.157 85 P CA 1.333 64.383 63.100 -0.084 0.000 0.880 85 P CB 0.190 31.865 31.700 -0.041 0.000 0.791 86 S N -1.955 113.747 115.700 0.003 0.000 2.440 86 S HA -0.113 4.357 4.470 -0.001 0.000 0.238 86 S C 1.087 175.534 174.600 -0.255 0.000 1.010 86 S CA 1.156 59.285 58.200 -0.117 0.000 0.972 86 S CB -0.909 62.203 63.200 -0.147 0.000 0.774 86 S HN 0.154 nan 8.310 nan 0.000 0.501 87 F N 1.124 121.025 119.950 -0.081 0.000 2.653 87 F HA 0.315 4.841 4.527 -0.001 0.000 0.304 87 F C 1.076 176.817 175.800 -0.099 0.000 1.092 87 F CA -0.528 57.425 58.000 -0.077 0.000 1.279 87 F CB 0.079 39.039 39.000 -0.066 0.000 1.044 87 F HN -0.173 nan 8.300 nan 0.000 0.564 88 R N 0.733 121.236 120.500 0.005 0.000 2.679 88 R HA 0.126 4.466 4.340 -0.001 0.000 0.269 88 R C 0.544 176.817 176.300 -0.046 0.000 1.076 88 R CA -0.062 56.007 56.100 -0.052 0.000 1.160 88 R CB 0.118 30.360 30.300 -0.097 0.000 1.054 88 R HN 0.266 nan 8.270 nan 0.000 0.507 89 Q N 0.401 120.171 119.800 -0.051 0.000 2.468 89 Q HA -0.247 4.093 4.340 -0.001 0.000 0.289 89 Q C -0.147 175.835 176.000 -0.030 0.000 1.299 89 Q CA 0.921 56.699 55.803 -0.042 0.000 0.838 89 Q CB -0.949 27.763 28.738 -0.044 0.000 1.195 89 Q HN 0.627 nan 8.270 nan 0.000 0.456 90 R N -1.047 119.443 120.500 -0.017 0.000 2.549 90 R HA 0.255 4.595 4.340 -0.001 0.000 0.344 90 R C 1.130 177.429 176.300 -0.002 0.000 0.979 90 R CA 0.447 56.545 56.100 -0.003 0.000 1.140 90 R CB 1.077 31.392 30.300 0.024 0.000 1.377 90 R HN 0.401 nan 8.270 nan 0.000 0.541 91 G N 0.689 109.479 108.800 -0.017 0.000 2.157 91 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.248 91 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.248 91 G C 0.804 175.689 174.900 -0.025 0.000 0.979 91 G CA 0.368 45.454 45.100 -0.022 0.000 0.650 91 G HN 0.120 nan 8.290 nan 0.000 0.529 92 V N 0.800 120.702 119.914 -0.021 0.000 2.261 92 V HA -0.052 4.068 4.120 -0.001 0.000 0.246 92 V C 3.260 179.320 176.094 -0.058 0.000 1.047 92 V CA 3.124 65.406 62.300 -0.029 0.000 1.015 92 V CB -1.133 30.676 31.823 -0.024 0.000 0.642 92 V HN 0.967 nan 8.190 nan 0.000 0.446 93 A N -0.039 122.733 122.820 -0.081 0.000 1.908 93 A HA -0.302 4.017 4.320 -0.001 0.000 0.218 93 A C 2.340 179.873 177.584 -0.085 0.000 1.181 93 A CA 2.352 54.326 52.037 -0.104 0.000 0.627 93 A CB -0.576 18.344 19.000 -0.133 0.000 0.818 93 A HN 0.570 nan 8.150 nan 0.000 0.445 94 K N -0.868 119.492 120.400 -0.067 0.000 2.074 94 K HA -0.291 4.029 4.320 -0.001 0.000 0.209 94 K C 2.229 178.795 176.600 -0.057 0.000 1.048 94 K CA 2.020 58.274 56.287 -0.054 0.000 0.926 94 K CB -0.189 32.286 32.500 -0.042 0.000 0.713 94 K HN 0.432 nan 8.250 nan 0.000 0.444 95 Q N 0.666 120.434 119.800 -0.053 0.000 2.119 95 Q HA -0.033 4.307 4.340 -0.001 0.000 0.201 95 Q C 2.004 177.956 176.000 -0.080 0.000 0.972 95 Q CA 1.313 57.083 55.803 -0.054 0.000 0.847 95 Q CB -0.015 28.701 28.738 -0.036 0.000 0.903 95 Q HN 0.390 nan 8.270 nan 0.000 0.433 96 L N -0.551 120.624 121.223 -0.080 0.000 2.056 96 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 96 L C 2.137 178.910 176.870 -0.162 0.000 1.078 96 L CA 1.002 55.782 54.840 -0.099 0.000 0.749 96 L CB -0.355 41.667 42.059 -0.062 0.000 0.901 96 L HN 0.285 nan 8.230 nan 0.000 0.433 97 I N -0.318 120.185 120.570 -0.111 0.000 2.394 97 I HA -0.254 3.915 4.170 -0.001 0.000 0.251 97 I C 2.757 178.807 176.117 -0.111 0.000 1.136 97 I CA 0.971 62.221 61.300 -0.085 0.000 1.425 97 I CB -0.446 37.547 38.000 -0.013 0.000 1.079 97 I HN 0.194 nan 8.210 nan 0.000 0.425 98 A N 0.887 123.639 122.820 -0.113 0.000 1.902 98 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 98 A C 2.564 180.053 177.584 -0.157 0.000 1.181 98 A CA 1.883 53.855 52.037 -0.109 0.000 0.623 98 A CB -0.789 18.162 19.000 -0.082 0.000 0.818 98 A HN 0.419 nan 8.150 nan 0.000 0.443 99 A N -0.603 122.068 122.820 -0.249 0.000 1.902 99 A HA 0.015 4.334 4.320 -0.001 0.000 0.217 99 A C 2.232 179.421 177.584 -0.659 0.000 1.181 99 A CA 1.729 53.516 52.037 -0.416 0.000 0.623 99 A CB -0.966 17.734 19.000 -0.499 0.000 0.818 99 A HN 0.383 nan 8.150 nan 0.000 0.443 100 V N 0.171 119.669 119.914 -0.693 0.000 2.287 100 V HA -0.356 3.763 4.120 -0.001 0.000 0.248 100 V C 2.768 178.862 176.094 -0.000 0.000 1.053 100 V CA 2.448 64.516 62.300 -0.387 0.000 1.027 100 V CB -0.868 30.890 31.823 -0.108 0.000 0.646 100 V HN 0.816 nan 8.190 nan 0.000 0.447 101 Q N -0.146 119.624 119.800 -0.050 0.000 2.135 101 Q HA -0.246 4.094 4.340 -0.001 0.000 0.204 101 Q C 2.409 178.412 176.000 0.004 0.000 0.981 101 Q CA 1.875 57.669 55.803 -0.015 0.000 0.856 101 Q CB -0.068 28.631 28.738 -0.064 0.000 0.902 101 Q HN 0.582 nan 8.270 nan 0.000 0.425 102 R N -0.873 119.627 120.500 0.000 0.000 2.073 102 R HA -0.151 4.189 4.340 -0.001 0.000 0.229 102 R C 1.941 178.310 176.300 0.115 0.000 1.120 102 R CA 1.363 57.484 56.100 0.035 0.000 0.967 102 R CB -0.544 29.773 30.300 0.029 0.000 0.862 102 R HN 0.431 nan 8.270 nan 0.000 0.436 103 W N 1.482 122.777 121.300 -0.008 0.000 2.335 103 W HA -0.104 4.556 4.660 0.000 0.000 0.311 103 W C 2.039 178.607 176.519 0.081 0.000 1.213 103 W CA 1.813 59.220 57.345 0.103 0.000 1.274 103 W CB -0.765 28.862 29.460 0.277 0.000 1.148 103 W HN 0.080 nan 8.180 nan 0.000 0.498 104 G N -0.657 108.131 108.800 -0.021 0.000 2.418 104 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.217 104 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.217 104 G C 1.450 176.238 174.900 -0.187 0.000 1.158 104 G CA 1.698 46.663 45.100 -0.225 0.000 0.771 104 G HN 0.299 nan 8.290 nan 0.000 0.545 105 T N 0.794 115.293 114.554 -0.091 0.000 2.746 105 T HA -0.134 4.216 4.350 -0.001 0.000 0.267 105 T C 2.135 176.787 174.700 -0.081 0.000 1.039 105 T CA 1.296 63.354 62.100 -0.071 0.000 1.142 105 T CB -0.344 68.500 68.868 -0.040 0.000 0.866 105 T HN 0.412 nan 8.240 nan 0.000 0.444 106 N N 0.239 118.890 118.700 -0.082 0.000 2.453 106 N HA -0.033 4.707 4.740 -0.001 0.000 0.183 106 N C 1.257 176.692 175.510 -0.126 0.000 1.041 106 N CA 0.454 53.462 53.050 -0.070 0.000 0.900 106 N CB 0.162 38.639 38.487 -0.015 0.000 0.961 106 N HN 0.112 nan 8.380 nan 0.000 0.443 107 K N -0.002 120.263 120.400 -0.226 0.000 2.397 107 K HA 0.130 4.450 4.320 -0.001 0.000 0.202 107 K C 0.737 177.250 176.600 -0.146 0.000 1.022 107 K CA 0.003 56.146 56.287 -0.239 0.000 1.141 107 K CB 0.763 32.984 32.500 -0.465 0.000 0.857 107 K HN 0.206 nan 8.250 nan 0.000 0.514 108 G N 1.493 110.228 108.800 -0.108 0.000 2.147 108 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.244 108 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.244 108 G C 0.226 175.085 174.900 -0.068 0.000 1.005 108 G CA 0.050 45.109 45.100 -0.068 0.000 0.713 108 G HN 0.306 nan 8.290 nan 0.000 0.515 109 C N 0.067 119.311 119.300 -0.093 0.000 2.452 109 C HA 0.541 5.001 4.460 -0.001 0.000 0.379 109 C C 1.791 176.750 174.990 -0.052 0.000 1.275 109 C CA -0.518 58.455 59.018 -0.075 0.000 2.056 109 C CB 0.903 28.590 27.740 -0.088 0.000 2.506 109 C HN 0.573 nan 8.230 nan 0.000 0.560 110 R N 0.709 121.187 120.500 -0.036 0.000 2.290 110 R HA 0.148 4.487 4.340 -0.001 0.000 0.197 110 R C 0.073 176.354 176.300 -0.032 0.000 0.913 110 R CA 0.446 56.528 56.100 -0.031 0.000 1.040 110 R CB 0.441 30.730 30.300 -0.020 0.000 0.992 110 R HN 0.746 nan 8.270 nan 0.000 0.500 111 E N 0.650 120.835 120.200 -0.025 0.000 2.343 111 E HA 0.376 4.725 4.350 -0.001 0.000 0.270 111 E C -1.462 175.135 176.600 -0.005 0.000 0.895 111 E CA -0.633 55.755 56.400 -0.019 0.000 0.767 111 E CB 2.767 32.468 29.700 0.001 0.000 1.248 111 E HN -0.109 nan 8.360 nan 0.000 0.440 112 M N 2.152 121.745 119.600 -0.011 0.000 2.393 112 M HA 0.753 5.232 4.480 -0.001 0.000 0.316 112 M C -1.718 174.645 176.300 0.104 0.000 1.087 112 M CA -0.365 54.955 55.300 0.033 0.000 0.937 112 M CB 1.452 34.041 32.600 -0.019 0.000 1.668 112 M HN 0.670 nan 8.290 nan 0.000 0.438 113 A N 2.719 125.573 122.820 0.057 0.000 2.532 113 A HA 0.958 5.278 4.320 -0.001 0.000 0.290 113 A C -1.213 175.995 177.584 -0.626 0.000 1.143 113 A CA -0.572 51.433 52.037 -0.053 0.000 0.728 113 A CB 2.123 21.141 19.000 0.031 0.000 1.317 113 A HN 0.797 nan 8.150 nan 0.000 0.414 114 S N -1.102 114.193 115.700 -0.676 0.000 2.672 114 S HA 0.716 5.185 4.470 -0.001 0.000 0.271 114 S C -2.419 171.954 174.600 -0.379 0.000 1.171 114 S CA 0.073 57.762 58.200 -0.850 0.000 0.817 114 S CB 1.591 64.527 63.200 -0.440 0.000 1.150 114 S HN 1.342 nan 8.310 nan 0.000 0.478 115 D N -0.295 120.016 120.400 -0.148 0.000 2.609 115 D HA 0.687 5.326 4.640 -0.001 0.000 0.239 115 D C -0.863 175.393 176.300 -0.074 0.000 1.229 115 D CA -0.316 53.658 54.000 -0.043 0.000 0.808 115 D CB 1.355 42.273 40.800 0.196 0.000 1.448 115 D HN 0.499 nan 8.370 nan 0.000 0.433 116 T N -1.091 113.409 114.554 -0.090 0.000 2.769 116 T HA 0.531 4.880 4.350 -0.001 0.000 0.306 116 T C -1.301 173.393 174.700 -0.009 0.000 1.400 116 T CA -0.574 61.499 62.100 -0.045 0.000 1.007 116 T CB 1.343 70.136 68.868 -0.125 0.000 1.392 116 T HN 0.536 nan 8.240 nan 0.000 0.500 117 S N 1.572 117.285 115.700 0.022 0.000 2.564 117 S HA 0.340 4.809 4.470 -0.001 0.000 0.278 117 S C -1.683 172.923 174.600 0.009 0.000 1.333 117 S CA -1.051 57.165 58.200 0.026 0.000 1.048 117 S CB 0.781 64.007 63.200 0.042 0.000 0.900 117 S HN 0.506 nan 8.310 nan 0.000 0.505 118 P HA -0.057 nan 4.420 nan 0.000 0.221 118 P C 0.590 177.895 177.300 0.008 0.000 1.145 118 P CA 0.988 64.092 63.100 0.006 0.000 0.795 118 P CB 0.092 31.798 31.700 0.011 0.000 0.775 119 E N -1.686 118.523 120.200 0.015 0.000 2.442 119 E HA -0.015 4.334 4.350 -0.001 0.000 0.195 119 E C 0.610 177.220 176.600 0.017 0.000 1.030 119 E CA 0.175 56.585 56.400 0.017 0.000 0.869 119 E CB -0.462 29.251 29.700 0.022 0.000 0.857 119 E HN 0.162 nan 8.360 nan 0.000 0.505 120 N N 2.052 120.762 118.700 0.017 0.000 2.968 120 N HA 0.035 4.774 4.740 -0.001 0.000 0.271 120 N C 0.465 175.981 175.510 0.011 0.000 1.174 120 N CA 0.162 53.222 53.050 0.018 0.000 1.096 120 N CB 0.498 39.002 38.487 0.027 0.000 1.403 120 N HN -0.132 nan 8.380 nan 0.000 0.522 121 T N 2.718 117.278 114.554 0.009 0.000 2.665 121 T HA -0.095 4.254 4.350 -0.001 0.000 0.268 121 T C 1.955 176.660 174.700 0.008 0.000 1.035 121 T CA 1.043 63.147 62.100 0.007 0.000 1.151 121 T CB 0.034 68.905 68.868 0.006 0.000 0.862 121 T HN 0.468 nan 8.240 nan 0.000 0.438 122 I N 0.637 121.210 120.570 0.005 0.000 2.163 122 I HA -0.197 3.973 4.170 -0.001 0.000 0.243 122 I C 2.796 178.919 176.117 0.010 0.000 1.085 122 I CA 1.191 62.490 61.300 -0.002 0.000 1.347 122 I CB -0.563 37.428 38.000 -0.015 0.000 1.044 122 I HN 0.261 nan 8.210 nan 0.000 0.408 123 S N 0.350 116.064 115.700 0.023 0.000 2.370 123 S HA -0.277 4.193 4.470 -0.001 0.000 0.226 123 S C 2.011 176.695 174.600 0.140 0.000 1.033 123 S CA 1.746 59.991 58.200 0.074 0.000 1.011 123 S CB -0.199 63.044 63.200 0.072 0.000 0.852 123 S HN 0.443 nan 8.310 nan 0.000 0.457 124 Q N 0.322 120.153 119.800 0.053 0.000 2.096 124 Q HA -0.112 4.227 4.340 -0.001 0.000 0.204 124 Q C 2.384 178.423 176.000 0.065 0.000 0.982 124 Q CA 1.474 57.296 55.803 0.031 0.000 0.850 124 Q CB -0.128 28.608 28.738 -0.003 0.000 0.901 124 Q HN 0.442 nan 8.270 nan 0.000 0.422 125 K N 0.168 120.594 120.400 0.043 0.000 2.057 125 K HA -0.101 4.219 4.320 -0.001 0.000 0.207 125 K C 2.181 178.804 176.600 0.038 0.000 1.049 125 K CA 1.045 57.353 56.287 0.034 0.000 0.931 125 K CB -0.515 31.994 32.500 0.014 0.000 0.714 125 K HN 0.107 nan 8.250 nan 0.000 0.440 126 V N 1.296 121.225 119.914 0.024 0.000 2.255 126 V HA -0.270 3.850 4.120 -0.001 0.000 0.247 126 V C 2.137 178.215 176.094 -0.026 0.000 1.051 126 V CA 1.965 64.248 62.300 -0.028 0.000 1.018 126 V CB -0.767 31.003 31.823 -0.088 0.000 0.641 126 V HN 0.302 nan 8.190 nan 0.000 0.445 127 H N -0.383 118.647 119.070 -0.066 0.000 2.353 127 H HA -0.225 4.331 4.556 -0.001 0.000 0.298 127 H C 2.446 177.857 175.328 0.138 0.000 1.103 127 H CA 2.262 58.269 56.048 -0.069 0.000 1.293 127 H CB -0.162 29.446 29.762 -0.257 0.000 1.372 127 H HN 0.444 nan 8.280 nan 0.000 0.501 128 Q N -0.287 119.631 119.800 0.197 0.000 2.020 128 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 128 Q C 2.577 178.643 176.000 0.110 0.000 0.982 128 Q CA 1.468 57.358 55.803 0.145 0.000 0.838 128 Q CB -0.187 28.602 28.738 0.086 0.000 0.899 128 Q HN 0.544 nan 8.270 nan 0.000 0.423 129 A N 0.300 123.164 122.820 0.073 0.000 1.978 129 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 129 A C 1.697 179.309 177.584 0.046 0.000 1.170 129 A CA 1.191 53.253 52.037 0.041 0.000 0.636 129 A CB -0.586 18.424 19.000 0.016 0.000 0.810 129 A HN 0.375 nan 8.150 nan 0.000 0.448 130 L N -1.418 119.859 121.223 0.089 0.000 2.627 130 L HA 0.250 4.590 4.340 -0.001 0.000 0.232 130 L C 1.551 178.446 176.870 0.042 0.000 1.150 130 L CA 0.457 55.346 54.840 0.081 0.000 0.917 130 L CB -0.286 41.848 42.059 0.126 0.000 1.104 130 L HN 0.586 nan 8.230 nan 0.000 0.445 131 G N -0.577 108.259 108.800 0.061 0.000 2.176 131 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.232 131 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.232 131 G C 0.087 174.960 174.900 -0.046 0.000 0.986 131 G CA -0.557 44.523 45.100 -0.033 0.000 0.643 131 G HN 0.164 nan 8.290 nan 0.000 0.522 132 F N 1.643 121.601 119.950 0.014 0.000 2.389 132 F HA 0.571 5.097 4.527 -0.001 0.000 0.337 132 F C 1.005 176.822 175.800 0.029 0.000 1.112 132 F CA -0.172 57.847 58.000 0.033 0.000 1.192 132 F CB 0.813 39.873 39.000 0.100 0.000 1.185 132 F HN 0.029 nan 8.300 nan 0.000 0.552 133 E N 1.024 121.356 120.200 0.221 0.000 2.195 133 E HA 0.157 4.506 4.350 -0.001 0.000 0.271 133 E C -0.872 175.797 176.600 0.115 0.000 0.923 133 E CA -0.908 55.568 56.400 0.127 0.000 0.790 133 E CB 1.829 31.571 29.700 0.071 0.000 1.155 133 E HN 0.547 nan 8.360 nan 0.000 0.402 134 E N 1.568 121.811 120.200 0.071 0.000 2.344 134 E HA -0.002 4.347 4.350 -0.001 0.000 0.270 134 E C 0.276 176.903 176.600 0.045 0.000 1.021 134 E CA 0.209 56.633 56.400 0.040 0.000 0.887 134 E CB 0.712 30.425 29.700 0.021 0.000 0.997 134 E HN 0.649 nan 8.360 nan 0.000 0.429 135 T N 1.283 115.864 114.554 0.045 0.000 3.348 135 T HA 0.155 4.504 4.350 -0.001 0.000 0.233 135 T C 0.180 174.910 174.700 0.049 0.000 0.960 135 T CA -0.220 61.911 62.100 0.052 0.000 1.343 135 T CB 0.033 68.940 68.868 0.065 0.000 1.068 135 T HN 0.547 nan 8.240 nan 0.000 0.410 136 E N 0.180 120.412 120.200 0.053 0.000 2.392 136 E HA 0.654 5.004 4.350 -0.001 0.000 0.269 136 E C -1.267 175.357 176.600 0.040 0.000 0.924 136 E CA -1.100 55.329 56.400 0.048 0.000 0.784 136 E CB 2.281 32.019 29.700 0.063 0.000 1.292 136 E HN 0.199 nan 8.360 nan 0.000 0.447 137 R N 0.749 121.266 120.500 0.027 0.000 2.534 137 R HA 0.593 4.933 4.340 -0.001 0.000 0.301 137 R C -0.672 175.629 176.300 0.002 0.000 0.961 137 R CA -0.759 55.355 56.100 0.022 0.000 0.871 137 R CB 1.988 32.296 30.300 0.014 0.000 1.170 137 R HN 0.445 nan 8.270 nan 0.000 0.446 138 V N -0.384 119.525 119.914 -0.009 0.000 3.181 138 V HA 0.665 4.785 4.120 -0.001 0.000 0.308 138 V C -0.503 175.526 176.094 -0.107 0.000 1.214 138 V CA -1.138 61.104 62.300 -0.097 0.000 1.053 138 V CB 2.184 33.852 31.823 -0.259 0.000 1.069 138 V HN 0.613 nan 8.190 nan 0.000 0.441 139 I N 1.534 121.991 120.570 -0.189 0.000 2.377 139 I HA 0.546 4.716 4.170 -0.001 0.000 0.293 139 I C -0.905 174.959 176.117 -0.422 0.000 0.987 139 I CA -0.188 60.970 61.300 -0.237 0.000 1.185 139 I CB 1.628 39.463 38.000 -0.274 0.000 1.341 139 I HN 0.520 nan 8.210 nan 0.000 0.455 140 F N 4.710 124.472 119.950 -0.313 0.000 2.425 140 F HA 0.547 5.073 4.527 -0.001 0.000 0.331 140 F C -0.430 175.093 175.800 -0.462 0.000 1.085 140 F CA -0.236 57.620 58.000 -0.240 0.000 1.028 140 F CB 1.281 40.215 39.000 -0.109 0.000 1.177 140 F HN 0.218 nan 8.300 nan 0.000 0.487 141 Y N 1.026 121.438 120.300 0.187 0.000 2.570 141 Y HA 0.660 5.209 4.550 -0.001 0.000 0.345 141 Y C -0.367 175.598 175.900 0.109 0.000 1.014 141 Y CA -1.213 56.952 58.100 0.108 0.000 1.063 141 Y CB 2.146 40.636 38.460 0.051 0.000 1.272 141 Y HN 0.419 nan 8.280 nan 0.000 0.477 142 R N 2.205 122.851 120.500 0.243 0.000 2.651 142 R HA 0.569 4.908 4.340 -0.001 0.000 0.278 142 R C -1.975 174.392 176.300 0.112 0.000 1.010 142 R CA -0.900 55.287 56.100 0.145 0.000 0.896 142 R CB 2.016 32.370 30.300 0.091 0.000 1.211 142 R HN 0.797 nan 8.270 nan 0.000 0.456 143 K N 3.555 124.002 120.400 0.077 0.000 2.541 143 K HA 0.368 4.688 4.320 -0.001 0.000 0.250 143 K C -0.980 175.641 176.600 0.035 0.000 0.950 143 K CA -0.732 55.585 56.287 0.051 0.000 0.805 143 K CB 1.450 33.973 32.500 0.039 0.000 1.166 143 K HN 0.594 nan 8.250 nan 0.000 0.430 144 R N 2.592 123.108 120.500 0.026 0.000 2.442 144 R HA 0.193 4.533 4.340 -0.001 0.000 0.291 144 R C -0.100 176.208 176.300 0.014 0.000 1.069 144 R CA -0.423 55.687 56.100 0.017 0.000 1.022 144 R CB 0.408 30.715 30.300 0.012 0.000 0.976 144 R HN 0.606 nan 8.270 nan 0.000 0.443 145 C N 0.000 119.307 119.300 0.012 0.000 2.653 145 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 145 C CA 0.000 59.023 59.018 0.009 0.000 1.963 145 C CB 0.000 27.745 27.740 0.009 0.000 2.134 145 C HN 0.000 nan 8.230 nan 0.000 0.568