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 2gal_1_A DATA FIRST_RESID 3 DATA SEQUENCE VPHKSSLPEG IRPGTVLRIR GLVPPNASRF HVNLLCGEEQ GSDAALHFNP DATA SEQUENCE RLDTSEVVFN SKEQGSWGRE ERGPGVPFQR GQPFEVLIIA SDDGFKAVVG DATA SEQUENCE DAQYHHFRHR LPLARVRLVE VGGDVQLDSV RIF 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.107 176.094 0.022 0.000 1.182 3 V CA 0.000 62.303 62.300 0.004 0.000 1.235 3 V CB 0.000 31.828 31.823 0.009 0.000 1.184 4 P HA 0.368 nan 4.420 nan 0.000 0.280 4 P C -0.696 176.643 177.300 0.066 0.000 1.386 4 P CA 0.403 63.533 63.100 0.050 0.000 0.899 4 P CB -0.059 31.669 31.700 0.046 0.000 1.098 5 H N 2.357 121.421 119.070 -0.010 0.000 2.525 5 H HA 0.449 5.004 4.556 -0.002 0.000 0.339 5 H C -0.395 174.937 175.328 0.006 0.000 1.109 5 H CA -0.281 55.762 56.048 -0.009 0.000 1.352 5 H CB 0.899 30.648 29.762 -0.021 0.000 1.461 5 H HN 0.123 nan 8.280 nan 0.000 0.533 6 K N 3.550 123.650 120.400 -0.500 0.000 2.507 6 K HA 0.317 4.635 4.320 -0.002 0.000 0.251 6 K C -1.384 174.995 176.600 -0.369 0.000 0.943 6 K CA -0.840 55.300 56.287 -0.244 0.000 0.794 6 K CB 2.201 34.628 32.500 -0.121 0.000 1.188 6 K HN 0.513 nan 8.250 nan 0.000 0.428 7 S N 1.134 116.781 115.700 -0.089 0.000 2.552 7 S HA 0.210 4.679 4.470 -0.002 0.000 0.314 7 S C -0.543 174.057 174.600 -0.001 0.000 1.099 7 S CA -0.537 57.650 58.200 -0.022 0.000 1.070 7 S CB 1.587 64.870 63.200 0.138 0.000 0.998 7 S HN 0.563 nan 8.310 nan 0.000 0.474 8 S N 3.495 119.185 115.700 -0.017 0.000 2.545 8 S HA 0.528 4.996 4.470 -0.002 0.000 0.275 8 S C -0.591 174.015 174.600 0.010 0.000 1.299 8 S CA -0.508 57.690 58.200 -0.003 0.000 1.048 8 S CB -0.110 63.083 63.200 -0.012 0.000 0.938 8 S HN 0.597 nan 8.310 nan 0.000 0.496 9 L N 6.889 128.123 121.223 0.018 0.000 2.457 9 L HA 0.370 4.709 4.340 -0.002 0.000 0.252 9 L C -1.867 175.017 176.870 0.024 0.000 1.132 9 L CA -1.573 53.282 54.840 0.025 0.000 0.938 9 L CB 1.664 43.745 42.059 0.036 0.000 1.246 9 L HN 0.503 nan 8.230 nan 0.000 0.476 10 P HA -0.188 nan 4.420 nan 0.000 0.214 10 P C 1.005 178.317 177.300 0.019 0.000 1.163 10 P CA 1.182 64.291 63.100 0.016 0.000 0.889 10 P CB 0.428 32.135 31.700 0.013 0.000 0.790 11 E N -1.047 119.166 120.200 0.022 0.000 2.511 11 E HA 0.237 4.586 4.350 -0.002 0.000 0.196 11 E C 1.042 177.660 176.600 0.029 0.000 1.066 11 E CA 0.487 56.901 56.400 0.024 0.000 0.871 11 E CB -0.692 29.023 29.700 0.024 0.000 0.863 11 E HN 0.193 nan 8.360 nan 0.000 0.520 12 G N 0.588 109.408 108.800 0.034 0.000 2.698 12 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.233 12 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.233 12 G C -0.057 174.876 174.900 0.055 0.000 1.352 12 G CA -0.174 44.953 45.100 0.045 0.000 0.879 12 G HN 0.385 nan 8.290 nan 0.000 0.567 13 I N -2.964 117.648 120.570 0.069 0.000 3.042 13 I HA 0.974 5.143 4.170 -0.002 0.000 0.310 13 I C -0.053 176.105 176.117 0.069 0.000 1.117 13 I CA -1.531 59.820 61.300 0.084 0.000 1.003 13 I CB 2.270 40.348 38.000 0.129 0.000 1.228 13 I HN 0.860 nan 8.210 nan 0.000 0.443 14 R N 1.554 122.096 120.500 0.070 0.000 2.869 14 R HA 0.573 4.912 4.340 -0.002 0.000 0.263 14 R C -2.882 173.455 176.300 0.062 0.000 1.066 14 R CA -1.936 54.192 56.100 0.046 0.000 0.960 14 R CB 1.172 31.494 30.300 0.037 0.000 1.221 14 R HN 0.365 nan 8.270 nan 0.000 0.474 15 P HA 0.042 nan 4.420 nan 0.000 0.263 15 P C 0.345 177.687 177.300 0.069 0.000 1.195 15 P CA 0.952 64.088 63.100 0.060 0.000 0.762 15 P CB 0.498 32.223 31.700 0.042 0.000 0.799 16 G N 1.411 110.265 108.800 0.089 0.000 2.192 16 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.193 16 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.193 16 G C 0.222 175.191 174.900 0.114 0.000 0.999 16 G CA -0.331 44.822 45.100 0.089 0.000 0.659 16 G HN 0.560 nan 8.290 nan 0.000 0.503 17 T N 1.127 115.759 114.554 0.131 0.000 2.869 17 T HA 0.542 4.891 4.350 -0.002 0.000 0.295 17 T C 0.061 174.862 174.700 0.169 0.000 0.987 17 T CA 0.034 62.222 62.100 0.147 0.000 1.109 17 T CB 2.291 71.246 68.868 0.144 0.000 0.932 17 T HN 0.484 nan 8.240 nan 0.000 0.518 18 V N 5.064 125.085 119.914 0.178 0.000 2.487 18 V HA 0.416 4.535 4.120 -0.002 0.000 0.298 18 V C -0.292 175.869 176.094 0.113 0.000 1.028 18 V CA -0.854 61.557 62.300 0.185 0.000 0.860 18 V CB 1.670 33.648 31.823 0.258 0.000 0.991 18 V HN 0.713 nan 8.190 nan 0.000 0.427 19 L N 5.336 126.602 121.223 0.072 0.000 2.272 19 L HA 0.620 4.959 4.340 -0.002 0.000 0.289 19 L C 0.090 176.967 176.870 0.012 0.000 1.032 19 L CA -0.389 54.445 54.840 -0.010 0.000 0.810 19 L CB 1.515 43.565 42.059 -0.016 0.000 1.205 19 L HN 0.605 nan 8.230 nan 0.000 0.422 20 R N 4.511 124.994 120.500 -0.029 0.000 2.343 20 R HA 0.668 5.007 4.340 -0.002 0.000 0.320 20 R C -1.250 175.049 176.300 -0.002 0.000 0.956 20 R CA -0.506 55.620 56.100 0.044 0.000 0.836 20 R CB 1.275 31.657 30.300 0.137 0.000 1.151 20 R HN 0.573 nan 8.270 nan 0.000 0.450 21 I N 4.280 124.881 120.570 0.052 0.000 2.436 21 I HA 0.466 4.635 4.170 -0.002 0.000 0.289 21 I C -0.214 175.923 176.117 0.032 0.000 1.010 21 I CA -0.787 60.537 61.300 0.040 0.000 1.098 21 I CB 2.092 40.169 38.000 0.129 0.000 1.266 21 I HN 0.480 nan 8.210 nan 0.000 0.434 22 R N 3.583 123.994 120.500 -0.148 0.000 2.740 22 R HA 0.887 5.226 4.340 -0.002 0.000 0.282 22 R C -0.314 175.629 176.300 -0.596 0.000 0.969 22 R CA -0.801 55.076 56.100 -0.373 0.000 0.918 22 R CB 2.482 32.649 30.300 -0.221 0.000 1.175 22 R HN 0.866 nan 8.270 nan 0.000 0.464 23 G N 1.046 109.191 108.800 -1.093 0.000 2.427 23 G HA2 0.395 4.354 3.960 -0.002 0.000 0.306 23 G HA3 0.395 4.354 3.960 -0.002 0.000 0.306 23 G C -2.375 172.070 174.900 -0.758 0.000 1.280 23 G CA -0.674 43.940 45.100 -0.811 0.000 0.837 23 G HN 0.386 nan 8.290 nan 0.000 0.482 24 L N 0.115 121.162 121.223 -0.293 0.000 2.386 24 L HA 0.794 5.133 4.340 -0.002 0.000 0.271 24 L C -0.611 176.291 176.870 0.053 0.000 0.993 24 L CA -0.807 53.993 54.840 -0.066 0.000 0.819 24 L CB 2.303 44.319 42.059 -0.072 0.000 1.294 24 L HN 0.436 nan 8.230 nan 0.000 0.414 25 V N 7.000 127.004 119.914 0.150 0.000 2.368 25 V HA 0.385 4.504 4.120 -0.002 0.000 0.266 25 V C -1.858 174.253 176.094 0.029 0.000 1.045 25 V CA -1.263 61.073 62.300 0.061 0.000 0.899 25 V CB 0.594 32.494 31.823 0.129 0.000 1.006 25 V HN 0.707 nan 8.190 nan 0.000 0.470 26 P HA 0.257 nan 4.420 nan 0.000 0.272 26 P C -2.717 174.587 177.300 0.007 0.000 1.240 26 P CA -1.786 61.310 63.100 -0.007 0.000 0.791 26 P CB -0.015 31.671 31.700 -0.024 0.000 0.978 27 P HA -0.003 nan 4.420 nan 0.000 0.268 27 P C 0.087 177.391 177.300 0.006 0.000 1.205 27 P CA 0.448 63.554 63.100 0.010 0.000 0.771 27 P CB -0.076 31.628 31.700 0.006 0.000 0.858 28 N N -2.124 116.581 118.700 0.008 0.000 2.800 28 N HA -0.172 4.566 4.740 -0.002 0.000 0.250 28 N C 0.063 175.575 175.510 0.003 0.000 1.078 28 N CA 1.228 54.280 53.050 0.004 0.000 0.804 28 N CB -1.963 36.525 38.487 0.001 0.000 1.135 28 N HN 0.658 nan 8.380 nan 0.000 0.565 29 A N 0.395 123.219 122.820 0.007 0.000 2.425 29 A HA 0.512 4.831 4.320 -0.002 0.000 0.249 29 A C 1.401 178.989 177.584 0.008 0.000 1.084 29 A CA 0.508 52.550 52.037 0.008 0.000 0.781 29 A CB 0.446 19.456 19.000 0.016 0.000 1.019 29 A HN 0.422 nan 8.150 nan 0.000 0.490 30 S N 1.841 117.544 115.700 0.005 0.000 2.510 30 S HA 0.280 4.749 4.470 -0.002 0.000 0.230 30 S C 0.651 175.234 174.600 -0.028 0.000 1.066 30 S CA 0.449 58.643 58.200 -0.011 0.000 0.941 30 S CB -0.079 63.113 63.200 -0.013 0.000 0.829 30 S HN 1.082 nan 8.310 nan 0.000 0.530 31 R N -0.314 120.181 120.500 -0.009 0.000 2.728 31 R HA 0.602 4.941 4.340 -0.002 0.000 0.274 31 R C -1.627 174.700 176.300 0.044 0.000 1.032 31 R CA -1.039 55.024 56.100 -0.062 0.000 0.866 31 R CB 0.476 30.698 30.300 -0.129 0.000 1.263 31 R HN 0.417 nan 8.270 nan 0.000 0.475 32 F N -1.462 118.331 119.950 -0.262 0.000 2.754 32 F HA 0.720 5.246 4.527 -0.002 0.000 0.320 32 F C -1.105 174.511 175.800 -0.307 0.000 1.156 32 F CA -1.034 56.792 58.000 -0.290 0.000 0.950 32 F CB 1.698 40.487 39.000 -0.350 0.000 1.388 32 F HN 0.792 nan 8.300 nan 0.000 0.485 33 H N -1.396 117.677 119.070 0.004 0.000 3.037 33 H HA 0.772 5.326 4.556 -0.002 0.000 0.355 33 H C -2.258 173.098 175.328 0.047 0.000 1.263 33 H CA -1.234 54.707 56.048 -0.180 0.000 1.129 33 H CB 1.464 31.127 29.762 -0.165 0.000 1.861 33 H HN 0.704 nan 8.280 nan 0.000 0.546 34 V N 2.528 122.531 119.914 0.148 0.000 2.482 34 V HA 0.239 4.358 4.120 -0.002 0.000 0.295 34 V C -0.680 175.507 176.094 0.156 0.000 1.026 34 V CA -0.808 61.596 62.300 0.174 0.000 0.856 34 V CB 1.361 33.295 31.823 0.185 0.000 1.001 34 V HN 0.678 nan 8.190 nan 0.000 0.424 35 N N 4.643 123.459 118.700 0.193 0.000 2.362 35 N HA 0.588 5.327 4.740 -0.002 0.000 0.298 35 N C -0.998 174.560 175.510 0.080 0.000 1.048 35 N CA -0.430 52.719 53.050 0.165 0.000 0.858 35 N CB 2.788 41.408 38.487 0.222 0.000 1.218 35 N HN 0.523 nan 8.380 nan 0.000 0.488 36 L N 3.259 124.501 121.223 0.031 0.000 2.283 36 L HA 0.448 4.787 4.340 -0.002 0.000 0.281 36 L C -0.332 176.569 176.870 0.052 0.000 1.033 36 L CA -0.477 54.370 54.840 0.012 0.000 0.848 36 L CB 0.547 42.561 42.059 -0.075 0.000 1.226 36 L HN 0.264 nan 8.230 nan 0.000 0.429 37 L N 1.915 123.170 121.223 0.053 0.000 2.352 37 L HA 0.361 4.700 4.340 -0.002 0.000 0.269 37 L C 0.599 177.493 176.870 0.041 0.000 1.034 37 L CA -0.643 54.222 54.840 0.041 0.000 0.806 37 L CB 2.058 44.135 42.059 0.030 0.000 1.244 37 L HN 0.610 nan 8.230 nan 0.000 0.447 38 C N 1.159 120.476 119.300 0.029 0.000 2.693 38 C HA 0.505 4.963 4.460 -0.002 0.000 0.286 38 C C 0.942 175.941 174.990 0.015 0.000 1.277 38 C CA -0.185 58.849 59.018 0.028 0.000 1.705 38 C CB -1.370 26.385 27.740 0.025 0.000 1.879 38 C HN 0.910 nan 8.230 nan 0.000 0.607 39 G N -0.251 108.555 108.800 0.010 0.000 2.506 39 G HA2 0.358 4.316 3.960 -0.002 0.000 0.292 39 G HA3 0.358 4.316 3.960 -0.002 0.000 0.292 39 G C -0.372 174.530 174.900 0.004 0.000 1.425 39 G CA -0.272 44.831 45.100 0.004 0.000 0.788 39 G HN 0.211 nan 8.290 nan 0.000 0.490 40 E N -0.246 119.954 120.200 0.000 0.000 2.481 40 E HA 0.061 4.409 4.350 -0.002 0.000 0.198 40 E C 0.356 176.954 176.600 -0.004 0.000 1.027 40 E CA 0.118 56.518 56.400 -0.000 0.000 0.900 40 E CB 0.645 30.344 29.700 -0.002 0.000 0.993 40 E HN 0.671 nan 8.360 nan 0.000 0.482 41 E N 1.361 121.556 120.200 -0.008 0.000 2.280 41 E HA 0.226 4.574 4.350 -0.002 0.000 0.261 41 E C -0.220 176.370 176.600 -0.016 0.000 1.088 41 E CA -0.651 55.742 56.400 -0.011 0.000 0.915 41 E CB 0.990 30.682 29.700 -0.013 0.000 1.141 41 E HN -0.139 nan 8.360 nan 0.000 0.433 42 Q N -0.653 119.137 119.800 -0.017 0.000 2.337 42 Q HA 0.274 4.613 4.340 -0.002 0.000 0.270 42 Q C 0.624 176.601 176.000 -0.039 0.000 1.002 42 Q CA 1.414 57.203 55.803 -0.024 0.000 0.888 42 Q CB 0.460 29.187 28.738 -0.018 0.000 1.222 42 Q HN 0.892 nan 8.270 nan 0.000 0.400 43 G N 2.059 110.824 108.800 -0.058 0.000 2.148 43 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.254 43 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.254 43 G C 0.107 174.950 174.900 -0.094 0.000 0.981 43 G CA 0.229 45.276 45.100 -0.087 0.000 0.670 43 G HN 0.582 nan 8.290 nan 0.000 0.528 44 S N 0.932 116.589 115.700 -0.072 0.000 2.568 44 S HA 0.364 4.833 4.470 -0.002 0.000 0.282 44 S C 0.510 175.058 174.600 -0.087 0.000 1.338 44 S CA -0.295 57.869 58.200 -0.060 0.000 1.045 44 S CB 0.522 63.703 63.200 -0.032 0.000 0.873 44 S HN 0.373 nan 8.310 nan 0.000 0.516 45 D N 1.638 121.996 120.400 -0.069 0.000 2.449 45 D HA 0.361 4.999 4.640 -0.002 0.000 0.236 45 D C -0.103 176.167 176.300 -0.049 0.000 1.149 45 D CA 0.423 54.378 54.000 -0.076 0.000 0.878 45 D CB 0.453 41.233 40.800 -0.033 0.000 1.198 45 D HN 0.532 nan 8.370 nan 0.000 0.446 46 A N 1.075 123.861 122.820 -0.058 0.000 2.291 46 A HA 0.590 4.909 4.320 -0.002 0.000 0.311 46 A C 0.761 178.408 177.584 0.105 0.000 1.224 46 A CA -0.345 51.699 52.037 0.012 0.000 0.821 46 A CB 1.344 20.331 19.000 -0.022 0.000 1.172 46 A HN 0.490 nan 8.150 nan 0.000 0.494 47 A N 2.333 125.243 122.820 0.150 0.000 1.968 47 A HA 0.373 4.691 4.320 -0.002 0.000 0.217 47 A C 0.554 178.335 177.584 0.328 0.000 1.169 47 A CA 1.399 53.601 52.037 0.274 0.000 0.638 47 A CB -0.150 19.042 19.000 0.321 0.000 0.812 47 A HN 1.474 nan 8.150 nan 0.000 0.446 48 L N -1.624 119.680 121.223 0.135 0.000 2.526 48 L HA 0.546 4.885 4.340 -0.002 0.000 0.263 48 L C -1.445 175.454 176.870 0.049 0.000 0.943 48 L CA -0.550 54.273 54.840 -0.027 0.000 0.859 48 L CB 1.956 43.799 42.059 -0.359 0.000 1.313 48 L HN 0.304 nan 8.230 nan 0.000 0.406 49 H N 4.523 123.576 119.070 -0.027 0.000 2.646 49 H HA 0.539 5.094 4.556 -0.002 0.000 0.328 49 H C -2.019 173.259 175.328 -0.084 0.000 0.998 49 H CA -0.505 55.569 56.048 0.044 0.000 1.225 49 H CB 1.136 31.047 29.762 0.247 0.000 1.457 49 H HN 0.522 nan 8.280 nan 0.000 0.505 50 F N 5.852 125.451 119.950 -0.585 0.000 2.347 50 F HA 0.357 4.883 4.527 -0.003 0.000 0.366 50 F C -0.954 174.359 175.800 -0.812 0.000 1.107 50 F CA -0.605 56.947 58.000 -0.747 0.000 1.058 50 F CB 0.686 39.376 39.000 -0.516 0.000 1.236 50 F HN 0.677 nan 8.300 nan 0.000 0.456 51 N N 8.035 125.969 118.700 -1.276 0.000 2.851 51 N HA 0.354 5.092 4.740 -0.002 0.000 0.248 51 N C -2.935 171.946 175.510 -1.050 0.000 1.221 51 N CA -1.891 50.521 53.050 -1.063 0.000 0.847 51 N CB 1.150 39.163 38.487 -0.790 0.000 1.150 51 N HN 0.209 nan 8.380 nan 0.000 0.507 52 P HA 0.117 nan 4.420 nan 0.000 0.271 52 P C -1.037 175.822 177.300 -0.735 0.000 1.226 52 P CA 0.160 62.601 63.100 -1.098 0.000 0.765 52 P CB 0.546 31.272 31.700 -1.623 0.000 0.835 53 R N 3.438 123.680 120.500 -0.430 0.000 2.310 53 R HA 0.284 4.623 4.340 -0.002 0.000 0.316 53 R C 0.829 177.031 176.300 -0.163 0.000 1.004 53 R CA -0.705 55.235 56.100 -0.267 0.000 0.900 53 R CB 0.845 31.021 30.300 -0.207 0.000 1.152 53 R HN 0.359 nan 8.270 nan 0.000 0.513 54 L N 2.270 123.419 121.223 -0.123 0.000 2.156 54 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 54 L C 1.521 178.367 176.870 -0.039 0.000 1.095 54 L CA 1.705 56.515 54.840 -0.051 0.000 0.770 54 L CB -0.738 41.314 42.059 -0.011 0.000 0.914 54 L HN 0.642 nan 8.230 nan 0.000 0.439 55 D N -1.441 118.929 120.400 -0.049 0.000 2.269 55 D HA -0.142 4.497 4.640 -0.002 0.000 0.208 55 D C 1.572 177.849 176.300 -0.039 0.000 0.963 55 D CA 1.354 55.331 54.000 -0.037 0.000 0.864 55 D CB -0.442 40.337 40.800 -0.036 0.000 0.936 55 D HN 0.369 nan 8.370 nan 0.000 0.505 56 T N -4.556 109.967 114.554 -0.053 0.000 3.040 56 T HA 0.282 4.631 4.350 -0.002 0.000 0.266 56 T C 0.366 175.042 174.700 -0.040 0.000 1.005 56 T CA -0.024 62.048 62.100 -0.046 0.000 0.906 56 T CB -0.252 68.581 68.868 -0.057 0.000 1.082 56 T HN -0.032 nan 8.240 nan 0.000 0.531 57 S N 1.938 117.614 115.700 -0.041 0.000 3.711 57 S HA -0.130 4.338 4.470 -0.002 0.000 0.374 57 S C -0.104 174.483 174.600 -0.022 0.000 0.969 57 S CA 1.002 59.187 58.200 -0.025 0.000 1.198 57 S CB -1.847 61.348 63.200 -0.008 0.000 0.903 57 S HN 1.057 nan 8.310 nan 0.000 0.493 58 E N -2.233 117.936 120.200 -0.052 0.000 2.423 58 E HA 0.694 5.043 4.350 -0.002 0.000 0.280 58 E C -1.333 175.203 176.600 -0.107 0.000 1.030 58 E CA -1.303 55.076 56.400 -0.036 0.000 0.812 58 E CB 1.456 31.140 29.700 -0.028 0.000 1.313 58 E HN 0.043 nan 8.360 nan 0.000 0.456 59 V N 1.323 121.202 119.914 -0.059 0.000 2.448 59 V HA 0.420 4.538 4.120 -0.002 0.000 0.295 59 V C -0.561 175.418 176.094 -0.192 0.000 1.025 59 V CA -0.783 61.380 62.300 -0.228 0.000 0.859 59 V CB 1.558 33.318 31.823 -0.104 0.000 0.988 59 V HN 0.558 nan 8.190 nan 0.000 0.431 60 V N 5.342 125.029 119.914 -0.378 0.000 2.459 60 V HA 0.575 4.694 4.120 -0.002 0.000 0.295 60 V C -0.785 175.099 176.094 -0.349 0.000 1.029 60 V CA -0.444 61.728 62.300 -0.214 0.000 0.874 60 V CB 1.672 33.380 31.823 -0.191 0.000 0.985 60 V HN 0.674 nan 8.190 nan 0.000 0.438 61 F N 3.787 123.689 119.950 -0.080 0.000 2.495 61 F HA 0.687 5.214 4.527 -0.001 0.000 0.327 61 F C 0.343 176.213 175.800 0.117 0.000 1.103 61 F CA -0.391 57.565 58.000 -0.073 0.000 0.949 61 F CB 1.892 40.873 39.000 -0.030 0.000 1.142 61 F HN 0.461 nan 8.300 nan 0.000 0.457 62 N N -0.214 118.666 118.700 0.299 0.000 3.106 62 N HA 0.549 5.288 4.740 -0.002 0.000 0.253 62 N C -1.646 174.183 175.510 0.531 0.000 1.506 62 N CA -0.545 52.799 53.050 0.491 0.000 0.876 62 N CB 2.146 40.878 38.487 0.408 0.000 1.452 62 N HN 0.553 nan 8.380 nan 0.000 0.542 63 S N -0.480 115.561 115.700 0.568 0.000 2.632 63 S HA 0.731 5.200 4.470 -0.002 0.000 0.289 63 S C -1.058 173.678 174.600 0.227 0.000 1.115 63 S CA -0.761 57.683 58.200 0.406 0.000 0.889 63 S CB 2.621 66.066 63.200 0.408 0.000 1.116 63 S HN 0.576 nan 8.310 nan 0.000 0.486 64 K N 0.311 120.680 120.400 -0.053 0.000 2.507 64 K HA 0.466 4.785 4.320 -0.002 0.000 0.251 64 K C -1.679 174.801 176.600 -0.201 0.000 0.943 64 K CA -0.190 55.875 56.287 -0.370 0.000 0.794 64 K CB 1.680 33.621 32.500 -0.932 0.000 1.188 64 K HN 0.797 nan 8.250 nan 0.000 0.428 65 E N 3.023 123.131 120.200 -0.154 0.000 2.263 65 E HA 0.116 4.465 4.350 -0.002 0.000 0.268 65 E C -1.086 175.457 176.600 -0.094 0.000 0.884 65 E CA -0.430 55.918 56.400 -0.086 0.000 0.766 65 E CB 1.600 31.288 29.700 -0.020 0.000 1.196 65 E HN 0.620 nan 8.360 nan 0.000 0.416 66 Q N 1.201 120.950 119.800 -0.086 0.000 2.494 66 Q HA -0.236 4.103 4.340 -0.002 0.000 0.272 66 Q C 0.504 176.446 176.000 -0.097 0.000 1.145 66 Q CA 1.407 57.167 55.803 -0.072 0.000 0.943 66 Q CB -1.719 26.993 28.738 -0.044 0.000 1.338 66 Q HN 1.078 nan 8.270 nan 0.000 0.492 67 G N -1.769 106.938 108.800 -0.155 0.000 2.184 67 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.264 67 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.264 67 G C 0.035 174.803 174.900 -0.220 0.000 0.975 67 G CA 0.920 45.907 45.100 -0.188 0.000 0.642 67 G HN 1.468 nan 8.290 nan 0.000 0.536 68 S N -0.751 114.826 115.700 -0.204 0.000 2.521 68 S HA 0.677 5.146 4.470 -0.002 0.000 0.295 68 S C -0.202 174.314 174.600 -0.141 0.000 1.098 68 S CA -0.725 57.394 58.200 -0.136 0.000 0.999 68 S CB 1.306 64.491 63.200 -0.025 0.000 1.034 68 S HN 0.488 nan 8.310 nan 0.000 0.483 69 W N 2.450 123.746 121.300 -0.006 0.000 2.170 69 W HA 0.537 5.196 4.660 -0.002 0.000 0.336 69 W C 1.249 177.789 176.519 0.035 0.000 1.283 69 W CA 0.221 57.570 57.345 0.006 0.000 1.224 69 W CB 0.521 29.972 29.460 -0.015 0.000 1.132 69 W HN 1.030 nan 8.180 nan 0.000 0.571 70 G N 1.030 110.043 108.800 0.354 0.000 2.543 70 G HA2 0.364 4.323 3.960 -0.002 0.000 0.267 70 G HA3 0.364 4.323 3.960 -0.002 0.000 0.267 70 G C -1.033 174.001 174.900 0.224 0.000 1.406 70 G CA -1.079 44.164 45.100 0.239 0.000 1.048 70 G HN 0.479 nan 8.290 nan 0.000 0.548 71 R N 0.281 120.886 120.500 0.174 0.000 2.265 71 R HA 0.240 4.579 4.340 -0.002 0.000 0.314 71 R C -0.083 176.322 176.300 0.175 0.000 1.053 71 R CA -0.132 56.051 56.100 0.139 0.000 0.931 71 R CB 0.376 30.735 30.300 0.098 0.000 1.024 71 R HN 0.542 nan 8.270 nan 0.000 0.457 72 E N 2.758 123.041 120.200 0.139 0.000 2.398 72 E HA 0.002 4.350 4.350 -0.002 0.000 0.263 72 E C -0.538 176.167 176.600 0.175 0.000 1.046 72 E CA 0.312 56.807 56.400 0.158 0.000 0.908 72 E CB 0.900 30.640 29.700 0.065 0.000 0.963 72 E HN 0.524 nan 8.360 nan 0.000 0.431 73 E N 1.669 122.021 120.200 0.254 0.000 2.244 73 E HA 0.453 4.802 4.350 -0.002 0.000 0.266 73 E C -0.605 176.095 176.600 0.167 0.000 0.914 73 E CA -0.744 55.781 56.400 0.209 0.000 0.794 73 E CB 1.911 31.793 29.700 0.303 0.000 1.210 73 E HN 0.232 nan 8.360 nan 0.000 0.414 74 R N 0.243 120.775 120.500 0.054 0.000 2.686 74 R HA 0.509 4.848 4.340 -0.002 0.000 0.286 74 R C -0.196 176.056 176.300 -0.079 0.000 0.969 74 R CA -0.646 55.480 56.100 0.043 0.000 0.898 74 R CB 2.050 32.371 30.300 0.036 0.000 1.183 74 R HN 0.603 nan 8.270 nan 0.000 0.456 75 G N 1.290 110.092 108.800 0.004 0.000 2.511 75 G HA2 0.395 4.354 3.960 -0.002 0.000 0.316 75 G HA3 0.395 4.354 3.960 -0.002 0.000 0.316 75 G C -2.242 172.644 174.900 -0.022 0.000 1.210 75 G CA -1.283 43.717 45.100 -0.167 0.000 0.969 75 G HN 0.381 nan 8.290 nan 0.000 0.492 76 P HA 0.304 nan 4.420 nan 0.000 0.260 76 P C 0.690 178.109 177.300 0.199 0.000 1.651 76 P CA 0.764 63.889 63.100 0.042 0.000 1.139 76 P CB 0.077 31.776 31.700 -0.002 0.000 1.756 77 G N 2.069 110.970 108.800 0.170 0.000 2.860 77 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.553 77 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.553 77 G C -0.955 174.054 174.900 0.181 0.000 1.439 77 G CA -0.394 44.794 45.100 0.147 0.000 0.879 77 G HN 0.545 nan 8.290 nan 0.000 0.545 78 V N 2.553 122.505 119.914 0.062 0.000 2.364 78 V HA 0.642 4.761 4.120 -0.002 0.000 0.272 78 V C -0.958 175.070 176.094 -0.110 0.000 1.036 78 V CA -0.972 61.322 62.300 -0.011 0.000 0.880 78 V CB 1.491 33.320 31.823 0.010 0.000 0.991 78 V HN 0.776 nan 8.190 nan 0.000 0.460 79 P HA 0.271 nan 4.420 nan 0.000 0.249 79 P C -0.714 176.117 177.300 -0.781 0.000 1.544 79 P CA 0.084 62.854 63.100 -0.550 0.000 0.932 79 P CB -0.383 30.878 31.700 -0.732 0.000 1.524 80 F N -0.406 119.475 119.950 -0.115 0.000 2.593 80 F HA 0.546 5.072 4.527 -0.002 0.000 0.320 80 F C 0.501 176.290 175.800 -0.018 0.000 1.060 80 F CA -0.734 57.230 58.000 -0.060 0.000 0.940 80 F CB 1.972 40.909 39.000 -0.105 0.000 1.268 80 F HN -0.285 nan 8.300 nan 0.000 0.475 81 Q N 0.920 120.846 119.800 0.211 0.000 2.359 81 Q HA 0.468 4.807 4.340 -0.002 0.000 0.274 81 Q C -1.081 174.996 176.000 0.129 0.000 1.074 81 Q CA -1.209 54.670 55.803 0.127 0.000 0.810 81 Q CB 3.096 31.883 28.738 0.083 0.000 1.342 81 Q HN 0.529 nan 8.270 nan 0.000 0.427 82 R N 0.067 120.619 120.500 0.087 0.000 2.537 82 R HA 0.279 4.618 4.340 -0.002 0.000 0.280 82 R C 0.923 177.259 176.300 0.060 0.000 1.058 82 R CA 1.325 57.466 56.100 0.068 0.000 1.057 82 R CB 0.160 30.486 30.300 0.043 0.000 0.973 82 R HN 1.003 nan 8.270 nan 0.000 0.438 83 G N 1.334 110.167 108.800 0.055 0.000 2.159 83 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.256 83 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.256 83 G C -0.211 174.721 174.900 0.053 0.000 0.977 83 G CA -0.225 44.900 45.100 0.042 0.000 0.652 83 G HN 0.456 nan 8.290 nan 0.000 0.531 84 Q N 0.125 119.979 119.800 0.089 0.000 2.375 84 Q HA 0.540 4.879 4.340 -0.002 0.000 0.271 84 Q C -2.500 173.589 176.000 0.148 0.000 1.074 84 Q CA -1.762 54.101 55.803 0.101 0.000 0.808 84 Q CB 3.004 31.808 28.738 0.109 0.000 1.327 84 Q HN 0.306 nan 8.270 nan 0.000 0.441 85 P HA 0.455 nan 4.420 nan 0.000 0.276 85 P C -0.870 176.525 177.300 0.158 0.000 1.261 85 P CA -0.224 62.894 63.100 0.030 0.000 0.800 85 P CB 0.590 32.258 31.700 -0.054 0.000 1.066 86 F N -2.983 117.016 119.950 0.082 0.000 2.711 86 F HA 0.716 5.242 4.527 -0.002 0.000 0.313 86 F C -1.353 174.513 175.800 0.110 0.000 1.141 86 F CA -1.300 56.780 58.000 0.132 0.000 0.941 86 F CB 1.674 40.873 39.000 0.331 0.000 1.349 86 F HN 0.337 nan 8.300 nan 0.000 0.464 87 E N 1.793 122.208 120.200 0.358 0.000 2.274 87 E HA 0.617 4.966 4.350 -0.002 0.000 0.269 87 E C -2.297 174.513 176.600 0.351 0.000 0.891 87 E CA -0.748 55.795 56.400 0.237 0.000 0.784 87 E CB 2.428 32.188 29.700 0.100 0.000 1.225 87 E HN 0.693 nan 8.360 nan 0.000 0.412 88 V N 5.702 125.851 119.914 0.391 0.000 2.555 88 V HA 0.439 4.558 4.120 -0.002 0.000 0.302 88 V C -0.282 175.905 176.094 0.155 0.000 1.038 88 V CA -0.684 61.787 62.300 0.286 0.000 0.887 88 V CB 1.624 33.655 31.823 0.348 0.000 0.991 88 V HN 0.675 nan 8.190 nan 0.000 0.434 89 L N 5.892 127.183 121.223 0.113 0.000 2.325 89 L HA 0.601 4.940 4.340 -0.002 0.000 0.281 89 L C -0.724 176.184 176.870 0.063 0.000 1.004 89 L CA -0.368 54.530 54.840 0.097 0.000 0.823 89 L CB 1.835 43.964 42.059 0.117 0.000 1.236 89 L HN 0.478 nan 8.230 nan 0.000 0.415 90 I N 5.012 125.605 120.570 0.038 0.000 2.354 90 I HA 0.372 4.541 4.170 -0.002 0.000 0.286 90 I C -0.407 175.796 176.117 0.143 0.000 1.007 90 I CA -0.323 60.996 61.300 0.033 0.000 1.167 90 I CB 1.537 39.477 38.000 -0.100 0.000 1.320 90 I HN 0.457 nan 8.210 nan 0.000 0.458 91 I N 5.938 126.632 120.570 0.206 0.000 2.354 91 I HA 0.454 4.622 4.170 -0.002 0.000 0.292 91 I C 0.478 176.775 176.117 0.302 0.000 0.989 91 I CA -0.424 61.012 61.300 0.225 0.000 1.188 91 I CB 1.743 39.845 38.000 0.171 0.000 1.342 91 I HN 0.539 nan 8.210 nan 0.000 0.457 92 A N 5.122 128.123 122.820 0.301 0.000 2.320 92 A HA 0.724 5.043 4.320 -0.002 0.000 0.287 92 A C -0.024 177.638 177.584 0.129 0.000 1.181 92 A CA -0.110 52.069 52.037 0.237 0.000 0.831 92 A CB 0.330 19.494 19.000 0.272 0.000 1.102 92 A HN 0.705 nan 8.150 nan 0.000 0.513 93 S N 0.678 116.427 115.700 0.081 0.000 2.806 93 S HA 0.352 4.821 4.470 -0.002 0.000 0.315 93 S C 0.454 175.129 174.600 0.124 0.000 1.127 93 S CA -0.622 57.631 58.200 0.087 0.000 0.918 93 S CB 1.119 64.369 63.200 0.084 0.000 1.240 93 S HN 0.738 nan 8.310 nan 0.000 0.552 94 D N 1.392 121.844 120.400 0.087 0.000 2.144 94 D HA -0.102 4.537 4.640 -0.002 0.000 0.200 94 D C 0.946 177.338 176.300 0.154 0.000 0.978 94 D CA 1.374 55.426 54.000 0.087 0.000 0.833 94 D CB -0.130 40.695 40.800 0.042 0.000 0.961 94 D HN 0.624 nan 8.370 nan 0.000 0.470 95 D N -0.954 119.508 120.400 0.103 0.000 2.367 95 D HA 0.192 4.831 4.640 -0.002 0.000 0.207 95 D C 1.016 177.208 176.300 -0.180 0.000 1.034 95 D CA 0.072 54.118 54.000 0.076 0.000 0.861 95 D CB 0.666 41.505 40.800 0.064 0.000 0.943 95 D HN 0.199 nan 8.370 nan 0.000 0.515 96 G N -1.110 107.398 108.800 -0.485 0.000 2.341 96 G HA2 0.418 4.377 3.960 -0.002 0.000 0.299 96 G HA3 0.418 4.377 3.960 -0.002 0.000 0.299 96 G C -1.917 172.487 174.900 -0.826 0.000 1.274 96 G CA -1.119 43.290 45.100 -1.151 0.000 0.853 96 G HN -0.021 nan 8.290 nan 0.000 0.493 97 F N 1.391 121.118 119.950 -0.373 0.000 2.444 97 F HA 0.555 5.080 4.527 -0.002 0.000 0.342 97 F C 0.624 176.422 175.800 -0.004 0.000 1.121 97 F CA -0.602 57.371 58.000 -0.044 0.000 0.997 97 F CB 2.262 41.311 39.000 0.080 0.000 1.130 97 F HN 0.043 nan 8.300 nan 0.000 0.454 98 K N 2.617 123.198 120.400 0.302 0.000 2.183 98 K HA 0.755 5.074 4.320 -0.002 0.000 0.274 98 K C -0.621 176.118 176.600 0.232 0.000 1.009 98 K CA -0.761 55.691 56.287 0.275 0.000 0.888 98 K CB 1.695 34.335 32.500 0.232 0.000 1.078 98 K HN 0.642 nan 8.250 nan 0.000 0.459 99 A N 3.016 125.988 122.820 0.253 0.000 2.258 99 A HA 0.433 4.752 4.320 -0.002 0.000 0.316 99 A C -0.524 177.220 177.584 0.266 0.000 1.279 99 A CA -0.679 51.506 52.037 0.246 0.000 0.876 99 A CB 0.640 19.904 19.000 0.440 0.000 1.170 99 A HN 0.457 nan 8.150 nan 0.000 0.520 100 V N 3.764 123.786 119.914 0.181 0.000 2.417 100 V HA 0.424 4.543 4.120 -0.002 0.000 0.291 100 V C -0.408 175.770 176.094 0.140 0.000 1.024 100 V CA -0.419 61.982 62.300 0.167 0.000 0.861 100 V CB 1.607 33.506 31.823 0.127 0.000 0.985 100 V HN 0.621 nan 8.190 nan 0.000 0.436 101 V N 3.515 123.497 119.914 0.113 0.000 2.409 101 V HA 0.630 4.749 4.120 -0.002 0.000 0.291 101 V C 0.829 176.935 176.094 0.020 0.000 1.020 101 V CA -0.207 62.106 62.300 0.022 0.000 0.848 101 V CB 1.276 32.964 31.823 -0.226 0.000 0.990 101 V HN 1.156 nan 8.190 nan 0.000 0.430 102 G N 4.207 113.042 108.800 0.058 0.000 2.196 102 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.261 102 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.261 102 G C 0.321 175.247 174.900 0.043 0.000 0.832 102 G CA 0.827 45.959 45.100 0.052 0.000 1.246 102 G HN 1.015 nan 8.290 nan 0.000 0.383 103 D N -2.736 117.696 120.400 0.053 0.000 2.748 103 D HA -0.141 4.497 4.640 -0.002 0.000 0.189 103 D C 0.809 177.140 176.300 0.052 0.000 0.982 103 D CA 2.562 56.590 54.000 0.047 0.000 1.017 103 D CB -1.536 39.285 40.800 0.035 0.000 1.076 103 D HN 1.849 nan 8.370 nan 0.000 0.446 104 A N -0.139 122.721 122.820 0.067 0.000 2.486 104 A HA 0.572 4.891 4.320 -0.002 0.000 0.300 104 A C -0.371 177.285 177.584 0.119 0.000 1.048 104 A CA -0.504 51.581 52.037 0.080 0.000 0.696 104 A CB 1.974 21.020 19.000 0.077 0.000 1.278 104 A HN -0.060 nan 8.150 nan 0.000 0.405 105 Q N 0.830 120.695 119.800 0.108 0.000 2.274 105 Q HA 0.051 4.390 4.340 -0.002 0.000 0.280 105 Q C -0.390 175.724 176.000 0.189 0.000 1.047 105 Q CA 0.491 56.374 55.803 0.133 0.000 0.907 105 Q CB 0.485 29.269 28.738 0.076 0.000 1.171 105 Q HN 0.877 nan 8.270 nan 0.000 0.381 106 Y N 3.971 124.347 120.300 0.127 0.000 2.464 106 Y HA 0.068 4.618 4.550 -0.001 0.000 0.288 106 Y C -0.024 176.026 175.900 0.250 0.000 1.133 106 Y CA 0.711 58.913 58.100 0.171 0.000 1.223 106 Y CB 0.599 39.182 38.460 0.204 0.000 1.187 106 Y HN 0.807 nan 8.280 nan 0.000 0.539 107 H N -0.805 118.274 119.070 0.014 0.000 3.068 107 H HA 0.282 4.836 4.556 -0.002 0.000 0.342 107 H C -1.928 173.390 175.328 -0.017 0.000 1.284 107 H CA -0.992 54.962 56.048 -0.157 0.000 1.181 107 H CB 0.839 30.375 29.762 -0.376 0.000 1.898 107 H HN 0.162 nan 8.280 nan 0.000 0.540 108 H N 4.322 122.933 119.070 -0.765 0.000 2.589 108 H HA 0.271 4.825 4.556 -0.002 0.000 0.335 108 H C -1.562 173.498 175.328 -0.446 0.000 1.019 108 H CA -0.658 55.148 56.048 -0.403 0.000 1.213 108 H CB 0.848 30.435 29.762 -0.291 0.000 1.472 108 H HN 0.444 nan 8.280 nan 0.000 0.508 109 F N 6.539 126.085 119.950 -0.673 0.000 2.347 109 F HA 0.271 4.797 4.527 -0.002 0.000 0.366 109 F C 0.083 175.590 175.800 -0.488 0.000 1.107 109 F CA -0.933 56.842 58.000 -0.376 0.000 1.058 109 F CB 0.342 39.330 39.000 -0.020 0.000 1.236 109 F HN 0.544 nan 8.300 nan 0.000 0.456 110 R N 4.728 124.818 120.500 -0.683 0.000 2.623 110 R HA 0.065 4.404 4.340 -0.002 0.000 0.271 110 R C -0.426 175.574 176.300 -0.499 0.000 1.043 110 R CA 0.061 55.832 56.100 -0.549 0.000 1.083 110 R CB 0.062 30.174 30.300 -0.314 0.000 0.974 110 R HN 0.555 nan 8.270 nan 0.000 0.436 111 H N 3.912 122.854 119.070 -0.213 0.000 3.001 111 H HA 0.033 4.588 4.556 -0.002 0.000 0.334 111 H C 0.520 175.804 175.328 -0.073 0.000 1.034 111 H CA 0.695 56.687 56.048 -0.095 0.000 1.420 111 H CB 0.844 30.536 29.762 -0.116 0.000 1.405 111 H HN 0.588 nan 8.280 nan 0.000 0.593 112 R N 1.477 122.085 120.500 0.180 0.000 2.310 112 R HA 0.305 4.644 4.340 -0.002 0.000 0.199 112 R C 0.131 176.508 176.300 0.128 0.000 0.891 112 R CA 0.122 56.289 56.100 0.112 0.000 1.060 112 R CB 0.872 31.252 30.300 0.133 0.000 1.188 112 R HN 0.320 nan 8.270 nan 0.000 0.607 113 L N 2.234 123.563 121.223 0.176 0.000 2.319 113 L HA 0.511 4.850 4.340 -0.002 0.000 0.267 113 L C -2.265 174.643 176.870 0.063 0.000 1.011 113 L CA -2.375 52.535 54.840 0.116 0.000 0.818 113 L CB 1.631 43.772 42.059 0.137 0.000 1.316 113 L HN -0.127 nan 8.230 nan 0.000 0.432 114 P HA 0.044 nan 4.420 nan 0.000 0.271 114 P C 0.843 178.106 177.300 -0.061 0.000 1.220 114 P CA -0.150 62.920 63.100 -0.050 0.000 0.768 114 P CB 1.219 32.904 31.700 -0.026 0.000 0.848 115 L N 2.990 124.095 121.223 -0.197 0.000 2.081 115 L HA -0.264 4.075 4.340 -0.002 0.000 0.212 115 L C 2.246 179.104 176.870 -0.019 0.000 1.080 115 L CA 2.079 56.828 54.840 -0.150 0.000 0.754 115 L CB -0.635 41.238 42.059 -0.309 0.000 0.893 115 L HN 0.430 nan 8.230 nan 0.000 0.433 116 A N -0.787 122.013 122.820 -0.034 0.000 2.070 116 A HA -0.193 4.125 4.320 -0.002 0.000 0.220 116 A C 2.200 179.794 177.584 0.017 0.000 1.159 116 A CA 1.101 53.136 52.037 -0.003 0.000 0.656 116 A CB -0.426 18.567 19.000 -0.012 0.000 0.800 116 A HN 0.368 nan 8.150 nan 0.000 0.453 117 R N -0.537 119.977 120.500 0.025 0.000 2.297 117 R HA 0.106 4.445 4.340 -0.002 0.000 0.197 117 R C -0.260 176.070 176.300 0.050 0.000 0.943 117 R CA 0.030 56.150 56.100 0.033 0.000 1.038 117 R CB -0.070 30.249 30.300 0.031 0.000 0.957 117 R HN 0.334 nan 8.270 nan 0.000 0.484 118 V N 2.152 122.110 119.914 0.073 0.000 2.521 118 V HA 0.043 4.162 4.120 -0.002 0.000 0.286 118 V C 1.322 177.453 176.094 0.063 0.000 1.034 118 V CA 0.591 62.944 62.300 0.087 0.000 1.045 118 V CB 1.159 33.065 31.823 0.138 0.000 0.974 118 V HN 0.249 nan 8.190 nan 0.000 0.480 119 R N 3.369 123.899 120.500 0.049 0.000 2.521 119 R HA 0.401 4.739 4.340 -0.002 0.000 0.289 119 R C -0.602 175.718 176.300 0.033 0.000 0.936 119 R CA -0.171 55.951 56.100 0.037 0.000 1.089 119 R CB 0.984 31.299 30.300 0.025 0.000 1.348 119 R HN 0.530 nan 8.270 nan 0.000 0.536 120 L N 0.188 121.434 121.223 0.039 0.000 2.506 120 L HA 0.453 4.791 4.340 -0.002 0.000 0.257 120 L C -1.640 175.259 176.870 0.049 0.000 0.964 120 L CA -0.824 54.038 54.840 0.037 0.000 0.836 120 L CB 2.552 44.627 42.059 0.027 0.000 1.384 120 L HN -0.300 nan 8.230 nan 0.000 0.410 121 V N 3.293 123.243 119.914 0.060 0.000 2.448 121 V HA 0.621 4.740 4.120 -0.002 0.000 0.295 121 V C -0.576 175.590 176.094 0.121 0.000 1.025 121 V CA -0.509 61.839 62.300 0.080 0.000 0.859 121 V CB 1.600 33.471 31.823 0.081 0.000 0.988 121 V HN 0.815 nan 8.190 nan 0.000 0.431 122 E N 3.805 124.086 120.200 0.135 0.000 2.248 122 E HA 0.739 5.087 4.350 -0.002 0.000 0.267 122 E C -2.051 174.655 176.600 0.176 0.000 0.877 122 E CA -0.533 55.967 56.400 0.167 0.000 0.759 122 E CB 2.496 32.288 29.700 0.153 0.000 1.182 122 E HN 0.430 nan 8.360 nan 0.000 0.418 123 V N 2.913 122.919 119.914 0.154 0.000 2.588 123 V HA 0.814 4.933 4.120 -0.002 0.000 0.304 123 V C 0.245 176.304 176.094 -0.058 0.000 1.042 123 V CA -0.158 62.164 62.300 0.037 0.000 0.877 123 V CB 1.498 33.322 31.823 0.002 0.000 0.996 123 V HN 0.831 nan 8.190 nan 0.000 0.425 124 G N 1.552 110.133 108.800 -0.364 0.000 2.721 124 G HA2 0.867 4.825 3.960 -0.002 0.000 0.296 124 G HA3 0.867 4.825 3.960 -0.002 0.000 0.296 124 G C -0.199 174.429 174.900 -0.454 0.000 1.383 124 G CA 0.273 45.175 45.100 -0.331 0.000 0.788 124 G HN 1.627 nan 8.290 nan 0.000 0.500 125 G N -0.614 108.099 108.800 -0.145 0.000 2.548 125 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.208 125 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.208 125 G C -0.942 173.938 174.900 -0.034 0.000 1.308 125 G CA 0.036 45.119 45.100 -0.029 0.000 0.924 125 G HN 0.793 nan 8.290 nan 0.000 0.540 126 D N 0.924 121.326 120.400 0.004 0.000 2.608 126 D HA 0.451 5.090 4.640 -0.002 0.000 0.224 126 D C 0.013 176.230 176.300 -0.138 0.000 1.123 126 D CA 0.703 54.682 54.000 -0.034 0.000 1.030 126 D CB 0.873 41.675 40.800 0.004 0.000 1.093 126 D HN 0.746 nan 8.370 nan 0.000 0.497 127 V N 1.057 120.838 119.914 -0.222 0.000 3.012 127 V HA 0.279 4.398 4.120 -0.002 0.000 0.307 127 V C -1.613 174.355 176.094 -0.210 0.000 1.166 127 V CA -0.689 61.391 62.300 -0.366 0.000 0.974 127 V CB 2.574 33.900 31.823 -0.829 0.000 1.040 127 V HN 0.129 nan 8.190 nan 0.000 0.428 128 Q N 4.957 124.656 119.800 -0.168 0.000 2.413 128 Q HA 0.438 4.777 4.340 -0.002 0.000 0.258 128 Q C -1.262 174.647 176.000 -0.152 0.000 1.037 128 Q CA -0.843 54.885 55.803 -0.125 0.000 0.764 128 Q CB 1.842 30.525 28.738 -0.092 0.000 1.217 128 Q HN 0.525 nan 8.270 nan 0.000 0.490 129 L N 2.629 123.765 121.223 -0.145 0.000 2.453 129 L HA -0.029 4.310 4.340 -0.002 0.000 0.272 129 L C 1.085 177.863 176.870 -0.153 0.000 1.182 129 L CA 0.914 55.654 54.840 -0.165 0.000 0.858 129 L CB 0.567 42.541 42.059 -0.142 0.000 1.120 129 L HN 0.638 nan 8.230 nan 0.000 0.474 130 D N 0.808 121.093 120.400 -0.192 0.000 2.320 130 D HA 0.044 4.683 4.640 -0.002 0.000 0.228 130 D C 0.028 176.255 176.300 -0.122 0.000 0.978 130 D CA 1.122 55.031 54.000 -0.151 0.000 0.905 130 D CB 0.705 41.396 40.800 -0.181 0.000 1.051 130 D HN 0.527 nan 8.370 nan 0.000 0.471 131 S N -1.205 114.407 115.700 -0.146 0.000 2.565 131 S HA 0.596 5.065 4.470 -0.002 0.000 0.269 131 S C -1.357 173.140 174.600 -0.172 0.000 1.153 131 S CA -0.942 57.182 58.200 -0.127 0.000 0.835 131 S CB 1.983 65.137 63.200 -0.076 0.000 1.122 131 S HN -0.070 nan 8.310 nan 0.000 0.462 132 V N 2.335 122.124 119.914 -0.207 0.000 2.443 132 V HA 0.673 4.792 4.120 -0.002 0.000 0.293 132 V C -0.728 175.259 176.094 -0.178 0.000 1.021 132 V CA -0.531 61.621 62.300 -0.246 0.000 0.848 132 V CB 1.498 33.012 31.823 -0.514 0.000 0.998 132 V HN 0.850 nan 8.190 nan 0.000 0.424 133 R N 4.471 124.834 120.500 -0.228 0.000 2.686 133 R HA 0.685 5.024 4.340 -0.002 0.000 0.286 133 R C -1.273 174.672 176.300 -0.592 0.000 0.969 133 R CA -0.702 55.150 56.100 -0.414 0.000 0.898 133 R CB 2.759 32.748 30.300 -0.518 0.000 1.183 133 R HN 0.587 nan 8.270 nan 0.000 0.456 134 I N 3.457 123.670 120.570 -0.595 0.000 2.382 134 I HA 0.367 4.536 4.170 -0.002 0.000 0.286 134 I C -0.599 175.238 176.117 -0.467 0.000 1.002 134 I CA -0.367 60.682 61.300 -0.420 0.000 1.135 134 I CB 0.859 38.771 38.000 -0.147 0.000 1.288 134 I HN 0.307 nan 8.210 nan 0.000 0.448 135 F N 0.000 119.978 119.950 0.047 0.000 2.286 135 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 135 F CA 0.000 58.026 58.000 0.043 0.000 1.383 135 F CB 0.000 39.023 39.000 0.038 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574