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 1k2x_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKAVIAIHGG AGAISRAQMS LQQELRYIEA LSAIVETGQK MLEAGESALD DATA SEQUENCE VVTEAVRLLE EXPLFNAGIG AVFTRDETHE LDACVMDGNT LKAGAVAGVS DATA SEQUENCE HLRNPVLAAR LVMEQSPHVM MIGEGAENFA FARGMERVSP EIFSTSLRYE DATA SEQUENCE QLLAAR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.900 174.900 0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 0.000 0.000 0.502 3 K N 0.824 121.225 120.400 0.000 0.000 2.350 3 K HA 0.515 4.835 4.320 -0.000 0.000 0.279 3 K C 0.793 177.393 176.600 -0.000 0.000 1.027 3 K CA 0.013 56.300 56.287 0.000 0.000 0.969 3 K CB 1.552 34.053 32.500 0.001 0.000 0.954 3 K HN 0.714 nan 8.250 nan 0.000 0.474 4 A N 2.463 125.283 122.820 -0.000 0.000 2.386 4 A HA 0.375 4.695 4.320 -0.000 0.000 0.248 4 A C -0.412 177.171 177.584 -0.001 0.000 1.082 4 A CA -0.375 51.661 52.037 -0.001 0.000 0.789 4 A CB 0.818 19.817 19.000 -0.001 0.000 1.025 4 A HN 0.514 nan 8.150 nan 0.000 0.490 5 V N 2.719 122.632 119.914 -0.002 0.000 3.147 5 V HA 0.679 4.799 4.120 -0.000 0.000 0.299 5 V C -1.349 174.743 176.094 -0.003 0.000 1.302 5 V CA -0.591 61.708 62.300 -0.002 0.000 1.015 5 V CB 1.915 33.738 31.823 -0.001 0.000 1.086 5 V HN 1.064 nan 8.190 nan 0.000 0.437 6 I N 4.674 125.241 120.570 -0.005 0.000 2.647 6 I HA 0.939 5.109 4.170 -0.000 0.000 0.295 6 I C -0.483 175.629 176.117 -0.008 0.000 1.078 6 I CA -0.351 60.944 61.300 -0.008 0.000 1.048 6 I CB 1.989 39.981 38.000 -0.012 0.000 1.239 6 I HN 1.009 nan 8.210 nan 0.000 0.421 7 A N 7.763 130.577 122.820 -0.010 0.000 2.435 7 A HA 0.858 5.178 4.320 -0.000 0.000 0.304 7 A C -1.034 176.536 177.584 -0.025 0.000 1.064 7 A CA -0.641 51.391 52.037 -0.008 0.000 0.727 7 A CB 1.470 20.474 19.000 0.006 0.000 1.284 7 A HN 0.776 nan 8.150 nan 0.000 0.415 8 I N -0.866 119.683 120.570 -0.035 0.000 2.934 8 I HA 0.910 5.080 4.170 -0.000 0.000 0.306 8 I C -0.777 175.306 176.117 -0.058 0.000 1.110 8 I CA -0.983 60.261 61.300 -0.093 0.000 1.019 8 I CB 2.465 40.388 38.000 -0.129 0.000 1.227 8 I HN 0.955 nan 8.210 nan 0.000 0.434 9 H N 0.893 119.883 119.070 -0.133 0.000 2.961 9 H HA 0.756 5.312 4.556 -0.000 0.000 0.371 9 H C -0.507 174.655 175.328 -0.276 0.000 1.190 9 H CA -0.829 55.123 56.048 -0.159 0.000 1.138 9 H CB 1.893 31.597 29.762 -0.097 0.000 1.816 9 H HN 0.812 nan 8.280 nan 0.000 0.551 10 G N 0.277 108.992 108.800 -0.141 0.000 3.899 10 G HA2 0.547 4.507 3.960 -0.000 0.000 0.293 10 G HA3 0.547 4.507 3.960 -0.000 0.000 0.293 10 G C 0.146 175.111 174.900 0.109 0.000 1.054 10 G CA -0.162 44.706 45.100 -0.387 0.000 0.846 10 G HN 1.259 nan 8.290 nan 0.000 0.525 11 G N -1.044 107.925 108.800 0.282 0.000 2.697 11 G HA2 0.472 4.432 3.960 -0.000 0.000 0.686 11 G HA3 0.472 4.432 3.960 -0.000 0.000 0.686 11 G C -0.335 174.578 174.900 0.021 0.000 1.179 11 G CA -0.333 44.845 45.100 0.130 0.000 0.765 11 G HN 1.324 nan 8.290 nan 0.000 0.649 12 A N 0.408 123.199 122.820 -0.047 0.000 2.340 12 A HA 1.217 5.537 4.320 -0.000 0.000 0.331 12 A C 0.822 178.391 177.584 -0.025 0.000 1.140 12 A CA 0.543 52.548 52.037 -0.053 0.000 0.801 12 A CB 1.718 20.660 19.000 -0.097 0.000 1.234 12 A HN 2.835 nan 8.150 nan 0.000 0.469 13 G N -0.941 107.846 108.800 -0.022 0.000 2.336 13 G HA2 0.604 4.564 3.960 -0.000 0.000 0.286 13 G HA3 0.604 4.564 3.960 -0.000 0.000 0.286 13 G C -0.555 174.335 174.900 -0.017 0.000 1.269 13 G CA 0.052 45.143 45.100 -0.013 0.000 0.873 13 G HN 1.809 nan 8.290 nan 0.000 0.494 14 A N 0.263 123.076 122.820 -0.012 0.000 2.544 14 A HA 0.625 4.945 4.320 -0.000 0.000 0.301 14 A C 0.018 177.589 177.584 -0.022 0.000 1.368 14 A CA 0.075 52.103 52.037 -0.015 0.000 1.045 14 A CB -0.889 18.106 19.000 -0.009 0.000 1.129 14 A HN 0.602 nan 8.150 nan 0.000 0.540 15 I N 2.472 123.022 120.570 -0.033 0.000 2.354 15 I HA 0.190 4.360 4.170 -0.000 0.000 0.286 15 I C 0.449 176.542 176.117 -0.040 0.000 1.007 15 I CA -0.167 61.102 61.300 -0.052 0.000 1.167 15 I CB 1.848 39.801 38.000 -0.078 0.000 1.320 15 I HN 0.493 nan 8.210 nan 0.000 0.458 16 S N 5.890 121.570 115.700 -0.032 0.000 2.410 16 S HA 0.267 4.737 4.470 -0.000 0.000 0.304 16 S C 1.162 175.751 174.600 -0.018 0.000 1.095 16 S CA -0.546 57.642 58.200 -0.020 0.000 1.089 16 S CB 0.596 63.789 63.200 -0.012 0.000 0.968 16 S HN 0.707 nan 8.310 nan 0.000 0.480 17 R N 4.123 124.614 120.500 -0.015 0.000 2.096 17 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 17 R C 2.106 178.404 176.300 -0.002 0.000 1.127 17 R CA 1.705 57.800 56.100 -0.009 0.000 0.968 17 R CB -0.488 29.808 30.300 -0.007 0.000 0.861 17 R HN 0.745 nan 8.270 nan 0.000 0.440 18 A N 0.492 123.310 122.820 -0.002 0.000 2.019 18 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 18 A C 1.666 179.252 177.584 0.003 0.000 1.164 18 A CA 1.297 53.335 52.037 0.001 0.000 0.644 18 A CB -0.220 18.779 19.000 -0.000 0.000 0.805 18 A HN 0.513 nan 8.150 nan 0.000 0.449 19 Q N -1.152 118.649 119.800 0.002 0.000 2.320 19 Q HA 0.250 4.590 4.340 -0.000 0.000 0.201 19 Q C -0.356 175.651 176.000 0.012 0.000 0.910 19 Q CA -0.016 55.791 55.803 0.006 0.000 0.946 19 Q CB 0.282 29.023 28.738 0.005 0.000 1.062 19 Q HN 0.517 nan 8.270 nan 0.000 0.503 20 M N 0.323 119.930 119.600 0.012 0.000 2.662 20 M HA 0.361 4.841 4.480 -0.000 0.000 0.310 20 M C -0.038 176.277 176.300 0.024 0.000 1.204 20 M CA -0.549 54.763 55.300 0.021 0.000 0.891 20 M CB 2.044 34.653 32.600 0.016 0.000 1.732 20 M HN -0.073 nan 8.290 nan 0.000 0.467 21 S N 0.535 116.254 115.700 0.033 0.000 2.690 21 S HA 0.467 4.937 4.470 -0.000 0.000 0.291 21 S C 0.601 175.224 174.600 0.038 0.000 1.138 21 S CA -0.794 57.424 58.200 0.030 0.000 1.013 21 S CB 1.564 64.782 63.200 0.029 0.000 1.053 21 S HN 0.694 nan 8.310 nan 0.000 0.539 22 L N 1.033 122.276 121.223 0.032 0.000 2.046 22 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 22 L C 2.546 179.443 176.870 0.046 0.000 1.077 22 L CA 1.896 56.758 54.840 0.037 0.000 0.747 22 L CB -1.137 40.939 42.059 0.028 0.000 0.896 22 L HN 0.772 nan 8.230 nan 0.000 0.432 23 Q N -0.421 119.402 119.800 0.038 0.000 2.124 23 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 23 Q C 2.231 178.262 176.000 0.051 0.000 0.977 23 Q CA 1.841 57.666 55.803 0.037 0.000 0.850 23 Q CB -0.307 28.446 28.738 0.024 0.000 0.901 23 Q HN 0.703 nan 8.270 nan 0.000 0.429 24 Q N 0.391 120.230 119.800 0.065 0.000 2.084 24 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 24 Q C 1.920 178.032 176.000 0.188 0.000 0.978 24 Q CA 1.169 57.034 55.803 0.104 0.000 0.844 24 Q CB 0.014 28.814 28.738 0.103 0.000 0.898 24 Q HN 0.464 nan 8.270 nan 0.000 0.426 25 E N 0.509 120.799 120.200 0.149 0.000 2.110 25 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 25 E C 1.944 178.658 176.600 0.190 0.000 0.988 25 E CA 0.765 57.269 56.400 0.173 0.000 0.804 25 E CB -0.034 29.718 29.700 0.086 0.000 0.745 25 E HN 0.299 nan 8.360 nan 0.000 0.458 26 L N 0.692 121.985 121.223 0.117 0.000 2.191 26 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 26 L C 2.377 179.292 176.870 0.075 0.000 1.103 26 L CA 0.586 55.479 54.840 0.087 0.000 0.769 26 L CB -0.256 41.835 42.059 0.053 0.000 0.908 26 L HN 0.074 nan 8.230 nan 0.000 0.438 27 R N -0.555 119.975 120.500 0.050 0.000 2.096 27 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 27 R C 2.082 178.327 176.300 -0.091 0.000 1.127 27 R CA 1.430 57.495 56.100 -0.058 0.000 0.968 27 R CB -0.886 29.324 30.300 -0.151 0.000 0.861 27 R HN 0.378 nan 8.270 nan 0.000 0.440 28 Y N 0.523 120.840 120.300 0.028 0.000 2.220 28 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 28 Y C 2.414 178.396 175.900 0.136 0.000 1.129 28 Y CA 0.645 58.801 58.100 0.093 0.000 1.161 28 Y CB -0.259 38.269 38.460 0.113 0.000 0.997 28 Y HN -0.132 nan 8.280 nan 0.000 0.522 29 I N 0.545 121.262 120.570 0.245 0.000 2.163 29 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 29 I C 2.034 178.222 176.117 0.117 0.000 1.085 29 I CA 1.695 63.090 61.300 0.158 0.000 1.347 29 I CB -1.225 36.842 38.000 0.112 0.000 1.044 29 I HN 0.368 nan 8.210 nan 0.000 0.408 30 E N 0.797 121.050 120.200 0.088 0.000 2.077 30 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 30 E C 2.338 178.978 176.600 0.068 0.000 0.989 30 E CA 1.393 57.827 56.400 0.058 0.000 0.800 30 E CB -0.146 29.572 29.700 0.029 0.000 0.746 30 E HN 0.504 nan 8.360 nan 0.000 0.452 31 A N 1.043 123.917 122.820 0.089 0.000 1.877 31 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 31 A C 2.189 179.875 177.584 0.170 0.000 1.186 31 A CA 1.064 53.177 52.037 0.127 0.000 0.620 31 A CB -0.626 18.461 19.000 0.145 0.000 0.822 31 A HN 0.121 nan 8.150 nan 0.000 0.443 32 L N -0.931 120.411 121.223 0.198 0.000 2.046 32 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 32 L C 2.891 179.800 176.870 0.065 0.000 1.077 32 L CA 1.486 56.396 54.840 0.118 0.000 0.747 32 L CB -0.468 41.663 42.059 0.119 0.000 0.896 32 L HN 0.443 nan 8.230 nan 0.000 0.432 33 S N -0.479 115.262 115.700 0.068 0.000 2.368 33 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 33 S C 2.160 176.780 174.600 0.034 0.000 1.030 33 S CA 1.231 59.457 58.200 0.044 0.000 0.999 33 S CB -0.137 63.089 63.200 0.043 0.000 0.844 33 S HN 0.444 nan 8.310 nan 0.000 0.459 34 A N 1.211 124.055 122.820 0.040 0.000 1.908 34 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 34 A C 2.084 179.683 177.584 0.025 0.000 1.181 34 A CA 1.608 53.663 52.037 0.031 0.000 0.627 34 A CB -0.721 18.299 19.000 0.033 0.000 0.818 34 A HN 0.619 nan 8.150 nan 0.000 0.445 35 I N -1.324 119.264 120.570 0.029 0.000 2.286 35 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 35 I C 2.384 178.500 176.117 -0.001 0.000 1.104 35 I CA 0.946 62.254 61.300 0.013 0.000 1.397 35 I CB -0.252 37.754 38.000 0.009 0.000 1.072 35 I HN 0.221 nan 8.210 nan 0.000 0.417 36 V N 1.076 120.990 119.914 -0.000 0.000 2.407 36 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 36 V C 2.301 178.396 176.094 0.001 0.000 1.055 36 V CA 2.077 64.374 62.300 -0.005 0.000 1.049 36 V CB -0.325 31.497 31.823 -0.002 0.000 0.662 36 V HN 0.429 nan 8.190 nan 0.000 0.455 37 E N -0.768 119.436 120.200 0.007 0.000 2.110 37 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 37 E C 2.196 178.799 176.600 0.005 0.000 0.988 37 E CA 1.757 58.162 56.400 0.007 0.000 0.804 37 E CB -0.299 29.407 29.700 0.011 0.000 0.745 37 E HN 0.572 nan 8.360 nan 0.000 0.458 38 T N 0.181 114.738 114.554 0.005 0.000 2.746 38 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 38 T C 1.879 176.578 174.700 -0.000 0.000 1.039 38 T CA 1.292 63.394 62.100 0.003 0.000 1.142 38 T CB -0.526 68.344 68.868 0.004 0.000 0.866 38 T HN 0.394 nan 8.240 nan 0.000 0.444 39 G N 0.717 109.515 108.800 -0.004 0.000 2.418 39 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 39 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 39 G C 1.508 176.405 174.900 -0.004 0.000 1.158 39 G CA 0.560 45.656 45.100 -0.007 0.000 0.771 39 G HN 0.474 nan 8.290 nan 0.000 0.545 40 Q N 0.115 119.914 119.800 -0.002 0.000 2.061 40 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 40 Q C 2.649 178.649 176.000 0.000 0.000 0.984 40 Q CA 1.330 57.133 55.803 -0.001 0.000 0.846 40 Q CB -0.155 28.584 28.738 0.001 0.000 0.902 40 Q HN 0.388 nan 8.270 nan 0.000 0.421 41 K N 0.237 120.638 120.400 0.001 0.000 2.063 41 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 41 K C 2.107 178.707 176.600 0.001 0.000 1.048 41 K CA 1.330 57.617 56.287 0.001 0.000 0.928 41 K CB -0.152 32.350 32.500 0.002 0.000 0.713 41 K HN 0.269 nan 8.250 nan 0.000 0.442 42 M N 0.704 120.304 119.600 -0.000 0.000 2.117 42 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 42 M C 2.233 178.532 176.300 -0.001 0.000 1.065 42 M CA 1.554 56.854 55.300 -0.000 0.000 1.114 42 M CB -0.366 32.233 32.600 -0.001 0.000 1.361 42 M HN 0.102 nan 8.290 nan 0.000 0.408 43 L N -0.328 120.894 121.223 -0.001 0.000 2.017 43 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 43 L C 2.487 179.357 176.870 -0.000 0.000 1.073 43 L CA 1.437 56.276 54.840 -0.001 0.000 0.745 43 L CB -0.662 41.396 42.059 -0.002 0.000 0.894 43 L HN 0.362 nan 8.230 nan 0.000 0.432 44 E N 0.229 120.429 120.200 0.000 0.000 2.118 44 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 44 E C 1.988 178.588 176.600 0.001 0.000 0.992 44 E CA 1.167 57.568 56.400 0.001 0.000 0.804 44 E CB 0.000 29.701 29.700 0.001 0.000 0.741 44 E HN 0.485 nan 8.360 nan 0.000 0.458 45 A N -0.350 122.471 122.820 0.001 0.000 2.235 45 A HA 0.196 4.516 4.320 -0.000 0.000 0.208 45 A C 1.603 179.187 177.584 0.001 0.000 1.172 45 A CA 0.984 53.021 52.037 0.001 0.000 0.786 45 A CB -0.279 18.722 19.000 0.001 0.000 0.804 45 A HN 0.455 nan 8.150 nan 0.000 0.479 46 G N -0.801 107.999 108.800 0.000 0.000 2.141 46 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.231 46 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.231 46 G C -0.172 174.728 174.900 0.000 0.000 0.984 46 G CA 0.143 45.243 45.100 0.000 0.000 0.660 46 G HN 0.462 nan 8.290 nan 0.000 0.525 47 E N 1.055 121.255 120.200 -0.000 0.000 2.392 47 E HA 0.424 4.774 4.350 -0.000 0.000 0.259 47 E C 1.136 177.736 176.600 -0.001 0.000 1.108 47 E CA 0.458 56.858 56.400 -0.000 0.000 0.916 47 E CB 1.029 30.729 29.700 -0.000 0.000 0.989 47 E HN 0.705 nan 8.360 nan 0.000 0.432 48 S N -0.063 115.637 115.700 -0.000 0.000 2.585 48 S HA 0.279 4.749 4.470 -0.000 0.000 0.273 48 S C 1.138 175.737 174.600 -0.002 0.000 1.339 48 S CA -0.156 58.043 58.200 -0.001 0.000 1.028 48 S CB 1.418 64.618 63.200 0.000 0.000 0.906 48 S HN 0.549 nan 8.310 nan 0.000 0.528 49 A N 1.990 124.808 122.820 -0.002 0.000 1.908 49 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 49 A C 2.019 179.600 177.584 -0.005 0.000 1.181 49 A CA 1.680 53.714 52.037 -0.004 0.000 0.627 49 A CB -1.014 17.983 19.000 -0.004 0.000 0.818 49 A HN 0.972 nan 8.150 nan 0.000 0.445 50 L N -0.065 121.156 121.223 -0.003 0.000 2.017 50 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 50 L C 1.664 178.533 176.870 -0.003 0.000 1.073 50 L CA 2.526 57.364 54.840 -0.003 0.000 0.745 50 L CB -0.585 41.474 42.059 0.000 0.000 0.894 50 L HN 0.322 nan 8.230 nan 0.000 0.432 51 D N -1.054 119.345 120.400 -0.001 0.000 2.144 51 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 51 D C 2.336 178.633 176.300 -0.004 0.000 0.978 51 D CA 1.417 55.416 54.000 -0.001 0.000 0.833 51 D CB -0.119 40.681 40.800 0.001 0.000 0.961 51 D HN 0.262 nan 8.370 nan 0.000 0.470 52 V N 1.135 121.046 119.914 -0.006 0.000 2.295 52 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 52 V C 2.751 178.835 176.094 -0.016 0.000 1.049 52 V CA 1.734 64.028 62.300 -0.009 0.000 1.024 52 V CB -0.625 31.193 31.823 -0.009 0.000 0.648 52 V HN 0.177 nan 8.190 nan 0.000 0.447 53 V N -2.303 117.601 119.914 -0.017 0.000 2.515 53 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 53 V C 2.187 178.265 176.094 -0.027 0.000 1.058 53 V CA 2.441 64.725 62.300 -0.027 0.000 1.064 53 V CB -1.430 30.378 31.823 -0.025 0.000 0.675 53 V HN 0.526 nan 8.190 nan 0.000 0.461 54 T N 0.657 115.201 114.554 -0.016 0.000 2.708 54 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 54 T C 1.840 176.534 174.700 -0.011 0.000 1.037 54 T CA 2.172 64.265 62.100 -0.011 0.000 1.146 54 T CB -0.271 68.596 68.868 -0.001 0.000 0.865 54 T HN 0.693 nan 8.240 nan 0.000 0.435 55 E N 1.455 121.649 120.200 -0.009 0.000 2.072 55 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 55 E C 2.204 178.796 176.600 -0.013 0.000 0.985 55 E CA 1.266 57.663 56.400 -0.006 0.000 0.801 55 E CB -0.548 29.150 29.700 -0.003 0.000 0.750 55 E HN 0.401 nan 8.360 nan 0.000 0.452 56 A N 0.130 122.935 122.820 -0.024 0.000 1.877 56 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 56 A C 2.494 180.046 177.584 -0.052 0.000 1.186 56 A CA 1.748 53.762 52.037 -0.038 0.000 0.620 56 A CB -0.819 18.150 19.000 -0.052 0.000 0.822 56 A HN 0.210 nan 8.150 nan 0.000 0.443 57 V N -0.046 119.833 119.914 -0.058 0.000 2.427 57 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 57 V C 2.615 178.691 176.094 -0.031 0.000 1.051 57 V CA 2.078 64.338 62.300 -0.067 0.000 1.048 57 V CB -0.809 30.971 31.823 -0.070 0.000 0.666 57 V HN 0.646 nan 8.190 nan 0.000 0.456 58 R N -0.055 120.437 120.500 -0.013 0.000 2.091 58 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 58 R C 2.264 178.574 176.300 0.018 0.000 1.136 58 R CA 1.669 57.773 56.100 0.008 0.000 0.959 58 R CB -0.281 30.027 30.300 0.012 0.000 0.856 58 R HN 0.445 nan 8.270 nan 0.000 0.437 59 L N 0.556 121.786 121.223 0.012 0.000 2.093 59 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 59 L C 2.375 179.278 176.870 0.054 0.000 1.085 59 L CA 0.950 55.807 54.840 0.029 0.000 0.755 59 L CB -0.262 41.810 42.059 0.021 0.000 0.904 59 L HN 0.246 nan 8.230 nan 0.000 0.435 60 L N -0.708 120.533 121.223 0.030 0.000 2.093 60 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 60 L C 2.486 179.423 176.870 0.110 0.000 1.085 60 L CA 1.086 55.964 54.840 0.063 0.000 0.755 60 L CB -0.395 41.610 42.059 -0.091 0.000 0.904 60 L HN 0.251 nan 8.230 nan 0.000 0.435 61 E N -0.404 119.827 120.200 0.053 0.000 2.051 61 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 61 E C 0.803 177.449 176.600 0.077 0.000 0.991 61 E CA 0.593 57.025 56.400 0.053 0.000 0.799 61 E CB 0.093 29.811 29.700 0.031 0.000 0.748 61 E HN 0.371 nan 8.360 nan 0.000 0.449 65 L N -0.527 120.486 121.223 -0.350 0.000 2.265 65 L HA 0.063 4.403 4.340 -0.000 0.000 0.215 65 L C 0.253 176.803 176.870 -0.534 0.000 1.117 65 L CA 1.116 55.592 54.840 -0.607 0.000 0.782 65 L CB -0.318 41.031 42.059 -1.183 0.000 0.914 65 L HN -0.069 nan 8.230 nan 0.000 0.441 66 F N -0.998 118.994 119.950 0.071 0.000 2.508 66 F HA 0.252 4.779 4.527 -0.000 0.000 0.325 66 F C 0.580 176.404 175.800 0.040 0.000 1.090 66 F CA -1.777 56.271 58.000 0.081 0.000 0.945 66 F CB 0.574 39.613 39.000 0.066 0.000 1.156 66 F HN -0.230 nan 8.300 nan 0.000 0.463 67 N N 2.477 121.320 118.700 0.237 0.000 2.671 67 N HA 0.482 5.222 4.740 -0.000 0.000 0.274 67 N C -1.235 174.311 175.510 0.061 0.000 1.188 67 N CA 0.203 53.320 53.050 0.112 0.000 1.065 67 N CB -0.201 38.350 38.487 0.106 0.000 1.415 67 N HN 0.766 nan 8.380 nan 0.000 0.511 68 A N 0.971 123.803 122.820 0.020 0.000 2.583 68 A HA 0.613 4.933 4.320 -0.000 0.000 0.298 68 A C 0.681 178.222 177.584 -0.071 0.000 1.055 68 A CA -0.363 51.648 52.037 -0.043 0.000 0.714 68 A CB 0.364 19.358 19.000 -0.010 0.000 1.277 68 A HN 0.918 nan 8.150 nan 0.000 0.406 69 G N 1.194 109.882 108.800 -0.187 0.000 2.614 69 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.303 69 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.303 69 G C 0.307 175.210 174.900 0.006 0.000 1.270 69 G CA 0.219 45.234 45.100 -0.142 0.000 0.988 69 G HN 1.639 nan 8.290 nan 0.000 0.551 70 I N 2.867 123.559 120.570 0.203 0.000 2.742 70 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 70 I C 1.821 177.962 176.117 0.040 0.000 1.186 70 I CA 2.160 63.553 61.300 0.155 0.000 1.417 70 I CB -0.645 37.406 38.000 0.084 0.000 1.377 70 I HN 2.188 nan 8.210 nan 0.000 0.556 71 G N 4.567 113.362 108.800 -0.008 0.000 2.159 71 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.227 71 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.227 71 G C 0.500 175.372 174.900 -0.046 0.000 0.986 71 G CA -0.031 45.061 45.100 -0.013 0.000 0.651 71 G HN 1.040 nan 8.290 nan 0.000 0.523 72 A N 0.109 122.829 122.820 -0.167 0.000 2.520 72 A HA 0.630 4.950 4.320 -0.000 0.000 0.235 72 A C 1.380 178.907 177.584 -0.096 0.000 1.065 72 A CA 0.477 52.403 52.037 -0.184 0.000 0.764 72 A CB 0.251 19.025 19.000 -0.377 0.000 1.002 72 A HN 1.945 nan 8.150 nan 0.000 0.502 73 V N -0.451 119.468 119.914 0.009 0.000 3.376 73 V HA 0.524 4.644 4.120 -0.000 0.000 0.303 73 V C 0.013 176.139 176.094 0.053 0.000 1.100 73 V CA -0.348 62.009 62.300 0.095 0.000 1.126 73 V CB -0.120 31.772 31.823 0.115 0.000 1.085 73 V HN 0.536 nan 8.190 nan 0.000 0.480 74 F N 0.793 120.828 119.950 0.142 0.000 2.425 74 F HA 0.587 5.114 4.527 -0.000 0.000 0.331 74 F C 1.149 176.957 175.800 0.014 0.000 1.085 74 F CA -0.000 58.014 58.000 0.023 0.000 1.028 74 F CB 1.764 40.783 39.000 0.032 0.000 1.177 74 F HN 0.926 nan 8.300 nan 0.000 0.487 75 T N -1.091 113.561 114.554 0.164 0.000 2.732 75 T HA 0.200 4.550 4.350 -0.000 0.000 0.287 75 T C 1.387 176.152 174.700 0.108 0.000 0.993 75 T CA -0.569 61.595 62.100 0.106 0.000 0.966 75 T CB 0.761 69.669 68.868 0.066 0.000 1.047 75 T HN 0.715 nan 8.240 nan 0.000 0.527 76 R N -0.104 120.436 120.500 0.066 0.000 2.170 76 R HA -0.109 4.231 4.340 -0.000 0.000 0.242 76 R C 0.576 176.902 176.300 0.044 0.000 1.145 76 R CA 1.698 57.825 56.100 0.044 0.000 0.984 76 R CB -0.336 29.983 30.300 0.031 0.000 0.869 76 R HN 0.629 nan 8.270 nan 0.000 0.455 77 D N 0.328 120.762 120.400 0.057 0.000 2.358 77 D HA 0.020 4.660 4.640 -0.000 0.000 0.224 77 D C -0.492 175.853 176.300 0.076 0.000 1.123 77 D CA 0.217 54.250 54.000 0.054 0.000 0.833 77 D CB 0.318 41.148 40.800 0.049 0.000 0.946 77 D HN 0.241 nan 8.370 nan 0.000 0.505 78 E N -0.196 120.071 120.200 0.112 0.000 2.513 78 E HA -0.171 4.179 4.350 -0.000 0.000 0.257 78 E C -0.037 176.691 176.600 0.213 0.000 1.098 78 E CA 0.656 57.162 56.400 0.177 0.000 0.752 78 E CB -2.136 27.619 29.700 0.091 0.000 1.324 78 E HN 0.417 nan 8.360 nan 0.000 0.403 79 T N -2.506 112.118 114.554 0.116 0.000 2.927 79 T HA 0.554 4.904 4.350 -0.000 0.000 0.286 79 T C -0.257 174.305 174.700 -0.229 0.000 1.040 79 T CA -0.958 61.127 62.100 -0.025 0.000 1.010 79 T CB 2.014 70.901 68.868 0.031 0.000 1.177 79 T HN 0.161 nan 8.240 nan 0.000 0.546 80 H N 0.492 119.573 119.070 0.019 0.000 2.489 80 H HA 0.549 5.105 4.556 -0.000 0.000 0.343 80 H C -0.727 174.557 175.328 -0.072 0.000 1.086 80 H CA -0.545 55.449 56.048 -0.090 0.000 1.198 80 H CB 1.559 31.251 29.762 -0.117 0.000 1.490 80 H HN 0.714 nan 8.280 nan 0.000 0.504 81 E N 3.552 123.765 120.200 0.022 0.000 2.244 81 E HA 0.353 4.703 4.350 -0.000 0.000 0.260 81 E C -0.607 175.954 176.600 -0.066 0.000 0.884 81 E CA -0.437 55.956 56.400 -0.011 0.000 0.777 81 E CB 2.209 31.915 29.700 0.010 0.000 1.197 81 E HN 0.340 nan 8.360 nan 0.000 0.416 82 L N 2.695 123.849 121.223 -0.115 0.000 2.331 82 L HA 0.593 4.933 4.340 -0.000 0.000 0.275 82 L C -0.306 176.511 176.870 -0.088 0.000 1.022 82 L CA -0.954 53.793 54.840 -0.155 0.000 0.812 82 L CB 1.262 43.144 42.059 -0.295 0.000 1.257 82 L HN 0.418 nan 8.230 nan 0.000 0.435 83 D N 1.514 121.869 120.400 -0.074 0.000 2.601 83 D HA 0.786 5.426 4.640 -0.000 0.000 0.230 83 D C -0.914 175.361 176.300 -0.042 0.000 1.106 83 D CA -0.345 53.627 54.000 -0.046 0.000 0.873 83 D CB 2.829 43.610 40.800 -0.031 0.000 1.515 83 D HN 0.633 nan 8.370 nan 0.000 0.468 84 A N -0.038 122.764 122.820 -0.031 0.000 2.608 84 A HA 0.658 4.978 4.320 -0.000 0.000 0.292 84 A C -1.638 175.935 177.584 -0.018 0.000 1.066 84 A CA -0.636 51.386 52.037 -0.025 0.000 0.676 84 A CB 1.813 20.798 19.000 -0.026 0.000 1.277 84 A HN 0.671 nan 8.150 nan 0.000 0.413 85 C N 0.439 119.730 119.300 -0.014 0.000 2.985 85 C HA 0.862 5.322 4.460 -0.000 0.000 0.314 85 C C -1.343 173.641 174.990 -0.010 0.000 1.215 85 C CA -0.124 58.887 59.018 -0.011 0.000 1.414 85 C CB 1.075 28.809 27.740 -0.009 0.000 1.842 85 C HN 1.682 nan 8.230 nan 0.000 0.477 86 V N 6.434 126.344 119.914 -0.007 0.000 2.841 86 V HA 0.801 4.921 4.120 -0.000 0.000 0.310 86 V C -0.986 175.106 176.094 -0.003 0.000 1.090 86 V CA -0.423 61.874 62.300 -0.005 0.000 0.930 86 V CB 1.997 33.818 31.823 -0.002 0.000 1.014 86 V HN 1.027 nan 8.190 nan 0.000 0.425 87 M N 4.814 124.412 119.600 -0.003 0.000 2.326 87 M HA 0.522 5.002 4.480 -0.000 0.000 0.292 87 M C -1.930 174.369 176.300 -0.002 0.000 1.081 87 M CA -0.511 54.788 55.300 -0.002 0.000 0.919 87 M CB 1.885 34.484 32.600 -0.002 0.000 1.634 87 M HN 0.759 nan 8.290 nan 0.000 0.451 88 D N 2.885 123.285 120.400 -0.001 0.000 2.359 88 D HA 0.346 4.986 4.640 -0.000 0.000 0.230 88 D C 0.931 177.231 176.300 -0.001 0.000 1.118 88 D CA 0.095 54.095 54.000 -0.000 0.000 0.844 88 D CB 1.655 42.455 40.800 0.001 0.000 1.059 88 D HN 0.851 nan 8.370 nan 0.000 0.493 89 G N 3.912 112.711 108.800 -0.001 0.000 2.509 89 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 89 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 89 G C 1.400 176.299 174.900 -0.001 0.000 1.124 89 G CA 0.168 45.268 45.100 -0.001 0.000 0.776 89 G HN 0.468 nan 8.290 nan 0.000 0.547 90 N N 0.877 119.577 118.700 -0.001 0.000 2.173 90 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 90 N C 2.349 177.858 175.510 -0.000 0.000 1.025 90 N CA 2.104 55.154 53.050 -0.000 0.000 0.852 90 N CB -0.276 38.211 38.487 -0.000 0.000 0.998 90 N HN 0.257 nan 8.380 nan 0.000 0.427 91 T N -2.238 112.316 114.554 -0.000 0.000 3.022 91 T HA 0.236 4.586 4.350 -0.000 0.000 0.250 91 T C 1.033 175.732 174.700 -0.001 0.000 1.060 91 T CA 0.128 62.227 62.100 -0.000 0.000 1.013 91 T CB -0.081 68.787 68.868 -0.000 0.000 0.982 91 T HN 0.221 nan 8.240 nan 0.000 0.508 92 L N -0.971 120.252 121.223 -0.001 0.000 4.496 92 L HA -0.169 4.171 4.340 -0.000 0.000 0.419 92 L C 0.016 176.885 176.870 -0.001 0.000 1.139 92 L CA 0.431 55.271 54.840 -0.001 0.000 0.975 92 L CB -1.641 40.417 42.059 -0.001 0.000 2.099 92 L HN 0.305 nan 8.230 nan 0.000 0.818 93 K N 0.986 121.386 120.400 -0.001 0.000 2.202 93 K HA 0.728 5.048 4.320 -0.000 0.000 0.264 93 K C 0.340 176.940 176.600 -0.001 0.000 1.010 93 K CA 0.664 56.951 56.287 -0.000 0.000 0.940 93 K CB 1.691 34.191 32.500 -0.000 0.000 0.983 93 K HN 0.243 nan 8.250 nan 0.000 0.475 94 A N 0.310 123.130 122.820 -0.001 0.000 2.606 94 A HA 0.745 5.065 4.320 -0.000 0.000 0.293 94 A C -0.776 176.805 177.584 -0.004 0.000 1.082 94 A CA -0.427 51.608 52.037 -0.003 0.000 0.685 94 A CB 2.158 21.155 19.000 -0.004 0.000 1.284 94 A HN 0.627 nan 8.150 nan 0.000 0.408 95 G N -0.689 108.108 108.800 -0.005 0.000 2.638 95 G HA2 0.858 4.818 3.960 -0.000 0.000 0.302 95 G HA3 0.858 4.818 3.960 -0.000 0.000 0.302 95 G C -0.797 174.094 174.900 -0.015 0.000 1.365 95 G CA 0.155 45.249 45.100 -0.011 0.000 0.987 95 G HN 1.981 nan 8.290 nan 0.000 0.495 96 A N 0.326 123.128 122.820 -0.029 0.000 2.574 96 A HA 0.879 5.199 4.320 -0.000 0.000 0.297 96 A C -0.709 176.851 177.584 -0.041 0.000 1.062 96 A CA -0.326 51.694 52.037 -0.029 0.000 0.686 96 A CB 1.747 20.730 19.000 -0.028 0.000 1.285 96 A HN 2.203 nan 8.150 nan 0.000 0.403 97 V N -1.444 118.451 119.914 -0.032 0.000 2.823 97 V HA 1.014 5.134 4.120 -0.000 0.000 0.312 97 V C -0.127 175.948 176.094 -0.031 0.000 1.072 97 V CA -0.292 61.986 62.300 -0.035 0.000 0.937 97 V CB 1.210 33.020 31.823 -0.021 0.000 1.013 97 V HN 2.266 nan 8.190 nan 0.000 0.430 98 A N 2.220 125.021 122.820 -0.031 0.000 2.449 98 A HA 0.889 5.209 4.320 -0.000 0.000 0.302 98 A C 0.683 178.256 177.584 -0.017 0.000 1.048 98 A CA -0.219 51.803 52.037 -0.025 0.000 0.708 98 A CB 1.346 20.331 19.000 -0.024 0.000 1.274 98 A HN 2.783 nan 8.150 nan 0.000 0.410 99 G N 0.277 109.069 108.800 -0.013 0.000 2.198 99 G HA2 0.080 4.040 3.960 -0.000 0.000 0.257 99 G HA3 0.080 4.040 3.960 -0.000 0.000 0.257 99 G C 0.269 175.181 174.900 0.020 0.000 1.042 99 G CA 0.519 45.620 45.100 0.002 0.000 0.791 99 G HN 2.204 nan 8.290 nan 0.000 0.502 100 V N -2.937 116.983 119.914 0.008 0.000 2.539 100 V HA 0.900 5.020 4.120 -0.000 0.000 0.292 100 V C 0.712 176.834 176.094 0.047 0.000 1.045 100 V CA 0.362 62.689 62.300 0.044 0.000 0.945 100 V CB 1.800 33.642 31.823 0.032 0.000 0.993 100 V HN 0.360 nan 8.190 nan 0.000 0.464 101 S N 0.937 116.714 115.700 0.128 0.000 2.649 101 S HA 0.288 4.758 4.470 -0.000 0.000 0.246 101 S C 0.763 175.380 174.600 0.028 0.000 1.057 101 S CA -0.074 58.168 58.200 0.070 0.000 1.051 101 S CB -0.038 63.157 63.200 -0.010 0.000 1.018 101 S HN 0.943 nan 8.310 nan 0.000 0.569 102 H N 0.668 119.906 119.070 0.282 0.000 2.512 102 H HA 0.424 4.980 4.556 -0.000 0.000 0.276 102 H C -0.709 174.835 175.328 0.360 0.000 1.126 102 H CA 0.007 56.247 56.048 0.320 0.000 1.060 102 H CB 0.543 30.523 29.762 0.362 0.000 1.646 102 H HN 0.181 nan 8.280 nan 0.000 0.571 103 L N 1.055 122.513 121.223 0.391 0.000 2.349 103 L HA 0.350 4.690 4.340 -0.000 0.000 0.278 103 L C 1.625 178.712 176.870 0.360 0.000 0.996 103 L CA -0.437 54.593 54.840 0.317 0.000 0.825 103 L CB 2.836 45.008 42.059 0.189 0.000 1.243 103 L HN 0.034 nan 8.230 nan 0.000 0.412 104 R N 2.225 122.899 120.500 0.290 0.000 2.081 104 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 104 R C -0.112 176.355 176.300 0.277 0.000 1.131 104 R CA 1.402 57.686 56.100 0.307 0.000 0.960 104 R CB 0.202 30.583 30.300 0.136 0.000 0.856 104 R HN 0.657 nan 8.270 nan 0.000 0.436 105 N N 0.033 118.829 118.700 0.160 0.000 2.746 105 N HA 0.184 4.924 4.740 -0.000 0.000 0.250 105 N C -2.333 173.212 175.510 0.058 0.000 1.146 105 N CA -1.330 51.776 53.050 0.092 0.000 0.828 105 N CB 2.037 40.567 38.487 0.073 0.000 1.158 105 N HN -0.031 nan 8.380 nan 0.000 0.519 106 P HA -0.235 nan 4.420 nan 0.000 0.217 106 P C 1.539 178.844 177.300 0.008 0.000 1.151 106 P CA 0.706 63.807 63.100 0.002 0.000 0.849 106 P CB 0.437 32.110 31.700 -0.047 0.000 0.787 107 V N -0.743 119.173 119.914 0.003 0.000 2.490 107 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 107 V C 2.080 178.185 176.094 0.019 0.000 1.061 107 V CA 1.630 63.931 62.300 0.003 0.000 1.064 107 V CB -0.983 30.835 31.823 -0.008 0.000 0.670 107 V HN 0.020 nan 8.190 nan 0.000 0.461 108 L N -0.163 121.078 121.223 0.031 0.000 2.109 108 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 108 L C 2.765 179.669 176.870 0.057 0.000 1.086 108 L CA 1.396 56.260 54.840 0.041 0.000 0.760 108 L CB -0.882 41.205 42.059 0.046 0.000 0.910 108 L HN 0.410 nan 8.230 nan 0.000 0.437 109 A N 0.289 123.146 122.820 0.062 0.000 1.902 109 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 109 A C 2.560 180.194 177.584 0.084 0.000 1.181 109 A CA 1.644 53.731 52.037 0.084 0.000 0.623 109 A CB -0.606 18.435 19.000 0.068 0.000 0.818 109 A HN 0.381 nan 8.150 nan 0.000 0.443 110 A N -0.108 122.739 122.820 0.044 0.000 1.877 110 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 110 A C 2.195 179.801 177.584 0.037 0.000 1.186 110 A CA 2.117 54.169 52.037 0.025 0.000 0.620 110 A CB -0.455 18.549 19.000 0.006 0.000 0.822 110 A HN 0.493 nan 8.150 nan 0.000 0.443 111 R N -0.669 119.856 120.500 0.041 0.000 2.096 111 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 111 R C 1.892 178.234 176.300 0.071 0.000 1.127 111 R CA 1.542 57.667 56.100 0.042 0.000 0.968 111 R CB -0.676 29.644 30.300 0.033 0.000 0.861 111 R HN 0.426 nan 8.270 nan 0.000 0.440 112 L N -0.227 121.060 121.223 0.106 0.000 2.046 112 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 112 L C 1.955 178.996 176.870 0.284 0.000 1.077 112 L CA 1.483 56.425 54.840 0.170 0.000 0.747 112 L CB -0.372 41.796 42.059 0.181 0.000 0.896 112 L HN 0.069 nan 8.230 nan 0.000 0.432 113 V N -0.458 119.591 119.914 0.225 0.000 2.287 113 V HA -0.374 3.746 4.120 -0.000 0.000 0.248 113 V C 2.558 178.674 176.094 0.037 0.000 1.053 113 V CA 2.367 64.691 62.300 0.040 0.000 1.027 113 V CB -0.574 31.179 31.823 -0.117 0.000 0.646 113 V HN 0.593 nan 8.190 nan 0.000 0.447 114 M N -0.420 119.203 119.600 0.039 0.000 2.117 114 M HA -0.191 4.289 4.480 -0.000 0.000 0.262 114 M C 2.111 178.431 176.300 0.033 0.000 1.065 114 M CA 1.936 57.249 55.300 0.022 0.000 1.114 114 M CB -0.082 32.529 32.600 0.017 0.000 1.361 114 M HN 0.398 nan 8.290 nan 0.000 0.408 115 E N -0.873 119.361 120.200 0.057 0.000 2.250 115 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 115 E C 0.854 177.490 176.600 0.059 0.000 0.986 115 E CA 0.464 56.892 56.400 0.047 0.000 0.849 115 E CB 0.308 30.033 29.700 0.041 0.000 0.797 115 E HN 0.552 nan 8.360 nan 0.000 0.482 116 Q N 0.474 120.344 119.800 0.118 0.000 2.165 116 Q HA 0.188 4.528 4.340 -0.000 0.000 0.245 116 Q C -0.203 175.922 176.000 0.209 0.000 0.841 116 Q CA -0.029 55.852 55.803 0.130 0.000 1.078 116 Q CB 1.438 30.232 28.738 0.094 0.000 1.169 116 Q HN 0.097 nan 8.270 nan 0.000 0.475 117 S N -0.829 114.941 115.700 0.116 0.000 2.588 117 S HA 0.551 5.021 4.470 -0.000 0.000 0.269 117 S C -2.620 171.880 174.600 -0.166 0.000 1.157 117 S CA -0.957 57.231 58.200 -0.020 0.000 0.824 117 S CB 1.964 65.118 63.200 -0.077 0.000 1.126 117 S HN -0.158 nan 8.310 nan 0.000 0.464 118 P HA 0.244 nan 4.420 nan 0.000 0.249 118 P C -0.217 176.949 177.300 -0.224 0.000 1.229 118 P CA 0.351 63.276 63.100 -0.291 0.000 0.788 118 P CB -0.469 31.048 31.700 -0.306 0.000 1.072 119 H N -1.876 117.153 119.070 -0.069 0.000 2.517 119 H HA 0.332 4.888 4.556 -0.000 0.000 0.346 119 H C 1.057 176.328 175.328 -0.094 0.000 1.222 119 H CA -1.184 54.806 56.048 -0.097 0.000 1.314 119 H CB 1.921 31.590 29.762 -0.156 0.000 1.609 119 H HN -0.381 nan 8.280 nan 0.000 0.571 120 V N -0.024 119.926 119.914 0.060 0.000 2.908 120 V HA 0.086 4.206 4.120 -0.000 0.000 0.240 120 V C 0.313 176.387 176.094 -0.033 0.000 1.117 120 V CA 0.658 62.959 62.300 0.000 0.000 1.133 120 V CB 0.382 32.203 31.823 -0.003 0.000 0.857 120 V HN 0.606 nan 8.190 nan 0.000 0.478 121 M N 0.780 120.348 119.600 -0.054 0.000 2.326 121 M HA 0.583 5.063 4.480 -0.000 0.000 0.306 121 M C -1.801 174.425 176.300 -0.123 0.000 1.054 121 M CA -0.184 55.069 55.300 -0.079 0.000 0.922 121 M CB 2.038 34.601 32.600 -0.063 0.000 1.632 121 M HN 0.143 nan 8.290 nan 0.000 0.436 122 M N 6.492 126.014 119.600 -0.130 0.000 2.464 122 M HA 0.598 5.078 4.480 -0.000 0.000 0.308 122 M C -0.858 175.387 176.300 -0.092 0.000 1.127 122 M CA -0.832 54.380 55.300 -0.148 0.000 0.913 122 M CB 2.513 34.978 32.600 -0.225 0.000 1.689 122 M HN 0.728 nan 8.290 nan 0.000 0.445 123 I N -1.420 119.106 120.570 -0.074 0.000 2.892 123 I HA 0.974 5.144 4.170 -0.000 0.000 0.306 123 I C 0.571 176.672 176.117 -0.027 0.000 1.078 123 I CA -0.519 60.755 61.300 -0.044 0.000 1.032 123 I CB 1.794 39.772 38.000 -0.037 0.000 1.229 123 I HN 0.837 nan 8.210 nan 0.000 0.435 124 G N 3.211 112.007 108.800 -0.007 0.000 2.614 124 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.303 124 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.303 124 G C 0.727 175.636 174.900 0.015 0.000 1.270 124 G CA 1.016 46.126 45.100 0.016 0.000 0.988 124 G HN 1.109 nan 8.290 nan 0.000 0.551 125 E N 0.703 120.919 120.200 0.027 0.000 2.118 125 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 125 E C 2.656 179.253 176.600 -0.004 0.000 0.992 125 E CA 1.941 58.355 56.400 0.023 0.000 0.804 125 E CB -0.942 28.779 29.700 0.035 0.000 0.741 125 E HN 0.766 nan 8.360 nan 0.000 0.458 126 G N 0.702 109.501 108.800 -0.002 0.000 2.418 126 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 126 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 126 G C 1.672 176.573 174.900 0.002 0.000 1.158 126 G CA 0.999 46.100 45.100 0.002 0.000 0.771 126 G HN 0.429 nan 8.290 nan 0.000 0.545 127 A N 0.882 123.684 122.820 -0.030 0.000 1.902 127 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 127 A C 2.164 179.714 177.584 -0.058 0.000 1.181 127 A CA 1.962 53.982 52.037 -0.028 0.000 0.623 127 A CB -0.395 18.578 19.000 -0.045 0.000 0.818 127 A HN 0.458 nan 8.150 nan 0.000 0.443 128 E N -0.119 119.970 120.200 -0.184 0.000 2.051 128 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 128 E C 1.845 177.914 176.600 -0.884 0.000 0.991 128 E CA 1.165 57.215 56.400 -0.584 0.000 0.799 128 E CB -0.207 29.255 29.700 -0.397 0.000 0.748 128 E HN 0.527 nan 8.360 nan 0.000 0.449 129 N N 0.608 119.113 118.700 -0.325 0.000 2.166 129 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 129 N C 1.615 177.108 175.510 -0.028 0.000 1.019 129 N CA 0.845 53.845 53.050 -0.083 0.000 0.856 129 N CB -0.442 38.077 38.487 0.052 0.000 0.993 129 N HN 0.148 nan 8.380 nan 0.000 0.426 130 F N 1.547 121.420 119.950 -0.128 0.000 2.095 130 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 130 F C 2.148 177.906 175.800 -0.071 0.000 1.104 130 F CA 1.681 59.642 58.000 -0.065 0.000 1.232 130 F CB -0.274 38.699 39.000 -0.045 0.000 0.987 130 F HN 0.039 nan 8.300 nan 0.000 0.475 131 A N 0.209 122.941 122.820 -0.148 0.000 1.898 131 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 131 A C 2.003 179.540 177.584 -0.079 0.000 1.181 131 A CA 1.471 53.393 52.037 -0.192 0.000 0.620 131 A CB -1.396 17.546 19.000 -0.097 0.000 0.819 131 A HN 0.426 nan 8.150 nan 0.000 0.442 132 F N 0.412 120.343 119.950 -0.032 0.000 2.171 132 F HA -0.076 4.451 4.527 -0.000 0.000 0.300 132 F C 2.740 178.499 175.800 -0.068 0.000 1.090 132 F CA 0.321 58.301 58.000 -0.033 0.000 1.293 132 F CB -1.209 37.786 39.000 -0.008 0.000 1.013 132 F HN 0.259 nan 8.300 nan 0.000 0.486 133 A N -0.214 122.649 122.820 0.071 0.000 2.172 133 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 133 A C 1.909 179.444 177.584 -0.082 0.000 1.154 133 A CA 0.935 52.963 52.037 -0.014 0.000 0.701 133 A CB -0.602 18.369 19.000 -0.048 0.000 0.789 133 A HN 0.367 nan 8.150 nan 0.000 0.465 134 R N -1.822 118.598 120.500 -0.133 0.000 2.613 134 R HA 0.327 4.667 4.340 -0.000 0.000 0.361 134 R C 1.019 177.280 176.300 -0.066 0.000 1.072 134 R CA 0.478 56.487 56.100 -0.152 0.000 1.089 134 R CB 0.299 30.411 30.300 -0.312 0.000 1.343 134 R HN 0.549 nan 8.270 nan 0.000 0.571 135 G N 1.046 109.841 108.800 -0.008 0.000 2.195 135 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.246 135 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.246 135 G C 0.176 175.107 174.900 0.052 0.000 0.984 135 G CA -0.005 45.104 45.100 0.016 0.000 0.633 135 G HN 0.328 nan 8.290 nan 0.000 0.525 136 M N 1.810 121.466 119.600 0.092 0.000 2.228 136 M HA 0.419 4.899 4.480 -0.000 0.000 0.351 136 M C 0.555 176.992 176.300 0.229 0.000 1.233 136 M CA 0.050 55.437 55.300 0.146 0.000 1.129 136 M CB 0.304 32.990 32.600 0.144 0.000 1.604 136 M HN 0.279 nan 8.290 nan 0.000 0.457 137 E N 3.486 123.774 120.200 0.146 0.000 2.354 137 E HA 0.145 4.495 4.350 -0.000 0.000 0.269 137 E C -0.625 176.041 176.600 0.110 0.000 1.036 137 E CA -0.311 56.130 56.400 0.069 0.000 0.876 137 E CB 0.888 30.604 29.700 0.026 0.000 1.009 137 E HN 0.535 nan 8.360 nan 0.000 0.416 138 R N 2.126 122.529 120.500 -0.161 0.000 2.308 138 R HA 0.250 4.590 4.340 -0.000 0.000 0.305 138 R C -0.463 175.832 176.300 -0.007 0.000 1.053 138 R CA -0.404 55.573 56.100 -0.205 0.000 0.957 138 R CB 0.562 30.404 30.300 -0.762 0.000 1.022 138 R HN 0.392 nan 8.270 nan 0.000 0.461 139 V N 0.267 120.258 119.914 0.130 0.000 3.113 139 V HA 0.588 4.708 4.120 -0.000 0.000 0.316 139 V C -0.445 175.709 176.094 0.100 0.000 1.125 139 V CA -0.947 61.382 62.300 0.047 0.000 1.026 139 V CB 1.873 33.671 31.823 -0.041 0.000 1.080 139 V HN 0.710 nan 8.190 nan 0.000 0.444 140 S N 1.344 117.036 115.700 -0.013 0.000 2.525 140 S HA 0.581 5.051 4.470 -0.000 0.000 0.278 140 S C -1.656 172.842 174.600 -0.171 0.000 1.234 140 S CA -1.393 56.796 58.200 -0.019 0.000 1.058 140 S CB 1.451 64.645 63.200 -0.009 0.000 0.983 140 S HN 0.804 nan 8.310 nan 0.000 0.495 141 P HA -0.078 nan 4.420 nan 0.000 0.226 141 P C 1.057 178.362 177.300 0.007 0.000 1.153 141 P CA 0.598 63.680 63.100 -0.029 0.000 0.777 141 P CB -0.088 31.669 31.700 0.095 0.000 0.794 142 E N 1.317 121.504 120.200 -0.022 0.000 2.409 142 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 142 E C 1.775 178.315 176.600 -0.100 0.000 1.024 142 E CA 0.688 57.105 56.400 0.028 0.000 0.861 142 E CB -0.973 28.741 29.700 0.023 0.000 0.788 142 E HN 0.353 nan 8.360 nan 0.000 0.521 143 I N -2.082 118.294 120.570 -0.324 0.000 2.567 143 I HA -0.154 4.016 4.170 -0.000 0.000 0.257 143 I C 1.365 177.240 176.117 -0.403 0.000 1.184 143 I CA 0.920 61.984 61.300 -0.393 0.000 1.451 143 I CB -0.462 37.233 38.000 -0.509 0.000 1.089 143 I HN -0.144 nan 8.210 nan 0.000 0.441 144 F N 1.568 121.400 119.950 -0.197 0.000 2.615 144 F HA 0.194 4.721 4.527 -0.000 0.000 0.297 144 F C 1.502 177.056 175.800 -0.410 0.000 1.124 144 F CA -0.200 57.560 58.000 -0.399 0.000 1.451 144 F CB -0.870 37.681 39.000 -0.749 0.000 1.103 144 F HN -0.085 nan 8.300 nan 0.000 0.569 145 S N 0.560 116.259 115.700 -0.001 0.000 2.549 145 S HA 0.400 4.870 4.470 -0.000 0.000 0.279 145 S C 0.478 175.198 174.600 0.199 0.000 1.321 145 S CA -0.383 57.968 58.200 0.251 0.000 1.054 145 S CB 0.544 64.028 63.200 0.472 0.000 0.899 145 S HN 0.329 nan 8.310 nan 0.000 0.497 146 T N -1.373 113.357 114.554 0.293 0.000 2.900 146 T HA 0.434 4.784 4.350 -0.000 0.000 0.295 146 T C 1.192 176.070 174.700 0.296 0.000 1.044 146 T CA -0.481 61.749 62.100 0.217 0.000 0.995 146 T CB 1.522 70.475 68.868 0.141 0.000 1.072 146 T HN 0.412 nan 8.240 nan 0.000 0.473 147 S N 1.733 117.549 115.700 0.193 0.000 2.382 147 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 147 S C 1.941 176.666 174.600 0.207 0.000 1.027 147 S CA 0.995 59.313 58.200 0.197 0.000 0.991 147 S CB -0.844 62.428 63.200 0.120 0.000 0.823 147 S HN 0.660 nan 8.310 nan 0.000 0.469 148 L N 1.965 123.288 121.223 0.166 0.000 1.989 148 L HA -0.031 4.309 4.340 -0.000 0.000 0.211 148 L C 2.578 179.557 176.870 0.183 0.000 1.071 148 L CA 1.815 56.738 54.840 0.139 0.000 0.749 148 L CB -0.643 41.478 42.059 0.104 0.000 0.890 148 L HN 0.126 nan 8.230 nan 0.000 0.431 149 R N -1.483 119.183 120.500 0.277 0.000 2.148 149 R HA -0.135 4.205 4.340 -0.000 0.000 0.223 149 R C 2.154 178.721 176.300 0.445 0.000 1.088 149 R CA 1.275 57.594 56.100 0.366 0.000 0.985 149 R CB -1.215 29.337 30.300 0.420 0.000 0.880 149 R HN 0.507 nan 8.270 nan 0.000 0.451 150 Y N 2.329 122.780 120.300 0.252 0.000 2.200 150 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 150 Y C 2.025 177.859 175.900 -0.109 0.000 1.137 150 Y CA 1.335 59.319 58.100 -0.193 0.000 1.163 150 Y CB 0.080 38.371 38.460 -0.282 0.000 0.988 150 Y HN -0.068 nan 8.280 nan 0.000 0.518 151 E N 0.379 120.554 120.200 -0.041 0.000 2.118 151 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 151 E C 2.069 178.601 176.600 -0.112 0.000 0.992 151 E CA 1.485 57.819 56.400 -0.112 0.000 0.804 151 E CB -0.329 29.369 29.700 -0.003 0.000 0.741 151 E HN 0.681 nan 8.360 nan 0.000 0.458 152 Q N 0.004 119.789 119.800 -0.026 0.000 2.124 152 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 152 Q C 2.274 178.248 176.000 -0.043 0.000 0.977 152 Q CA 0.826 56.628 55.803 -0.003 0.000 0.850 152 Q CB -0.123 28.655 28.738 0.067 0.000 0.901 152 Q HN 0.146 nan 8.270 nan 0.000 0.429 153 L N 0.173 121.340 121.223 -0.093 0.000 2.005 153 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 153 L C 1.878 178.612 176.870 -0.227 0.000 1.072 153 L CA 1.413 56.170 54.840 -0.138 0.000 0.744 153 L CB -0.490 41.452 42.059 -0.195 0.000 0.895 153 L HN 0.131 nan 8.230 nan 0.000 0.433 154 L N 0.223 121.210 121.223 -0.394 0.000 2.081 154 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 154 L C 2.662 179.425 176.870 -0.179 0.000 1.080 154 L CA 2.070 56.707 54.840 -0.339 0.000 0.754 154 L CB -1.611 40.194 42.059 -0.423 0.000 0.893 154 L HN 0.423 nan 8.230 nan 0.000 0.433 155 A N -1.216 121.521 122.820 -0.138 0.000 1.929 155 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 155 A C 2.409 179.957 177.584 -0.059 0.000 1.176 155 A CA 1.271 53.261 52.037 -0.079 0.000 0.628 155 A CB -0.732 18.235 19.000 -0.054 0.000 0.816 155 A HN 0.364 nan 8.150 nan 0.000 0.444 156 A N -0.342 122.443 122.820 -0.058 0.000 2.121 156 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 156 A C 1.606 179.167 177.584 -0.039 0.000 1.154 156 A CA 0.553 52.569 52.037 -0.036 0.000 0.679 156 A CB -0.239 18.748 19.000 -0.021 0.000 0.795 156 A HN 0.561 nan 8.150 nan 0.000 0.458 157 R N 0.000 120.465 120.500 -0.059 0.000 2.786 157 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 157 R CA 0.000 56.069 56.100 -0.051 0.000 0.921 157 R CB 0.000 30.257 30.300 -0.071 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535