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 2iz6_1_A DATA FIRST_RESID 3 DATA SEQUENCE GRKPIIGVMG PGKADTAENQ LVMANELGKQ IATHGWILLT GGRSLGVMHE DATA SEQUENCE AMKGAKEAGG TTIGVLPGXX XXXISDAVDI PIVTGLGSAR DNINALSSNV DATA SEQUENCE LVAVGMGPGT AAEVALALKA KKPVVLLGTQ PEAEKFFTSL DAGLVHVAAD DATA SEQUENCE VAGAIAAVKQ LLAK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 3 G C 0.000 174.915 174.900 0.025 0.000 0.946 3 G CA 0.000 45.112 45.100 0.020 0.000 0.502 4 R N 1.414 121.927 120.500 0.022 0.000 2.490 4 R HA 0.432 4.774 4.340 0.004 0.000 0.280 4 R C 0.234 176.559 176.300 0.042 0.000 1.077 4 R CA -0.226 55.889 56.100 0.026 0.000 1.065 4 R CB 0.483 30.791 30.300 0.014 0.000 1.003 4 R HN 0.022 nan 8.270 nan 0.000 0.470 5 K N 4.981 125.414 120.400 0.056 0.000 2.401 5 K HA 0.118 4.440 4.320 0.004 0.000 0.278 5 K C -2.129 174.516 176.600 0.074 0.000 1.018 5 K CA -1.322 55.023 56.287 0.096 0.000 0.981 5 K CB 0.482 33.048 32.500 0.111 0.000 0.933 5 K HN 0.442 nan 8.250 nan 0.000 0.477 6 P HA 0.008 nan 4.420 nan 0.000 0.268 6 P C -0.549 176.742 177.300 -0.014 0.000 1.208 6 P CA 0.322 63.388 63.100 -0.056 0.000 0.777 6 P CB 0.460 31.985 31.700 -0.291 0.000 0.875 7 I N 3.134 123.664 120.570 -0.067 0.000 2.389 7 I HA 0.314 4.487 4.170 0.004 0.000 0.288 7 I C -0.341 175.726 176.117 -0.082 0.000 0.999 7 I CA -0.753 60.530 61.300 -0.029 0.000 1.129 7 I CB 1.269 39.257 38.000 -0.020 0.000 1.288 7 I HN 0.041 nan 8.210 nan 0.000 0.444 8 I N 5.290 125.835 120.570 -0.043 0.000 2.362 8 I HA 0.398 4.571 4.170 0.004 0.000 0.289 8 I C 0.724 176.828 176.117 -0.022 0.000 0.994 8 I CA -0.396 60.863 61.300 -0.069 0.000 1.158 8 I CB 1.179 39.153 38.000 -0.044 0.000 1.315 8 I HN 0.549 nan 8.210 nan 0.000 0.451 9 G N 5.453 114.228 108.800 -0.042 0.000 2.377 9 G HA2 0.552 4.514 3.960 0.004 0.000 0.299 9 G HA3 0.552 4.514 3.960 0.004 0.000 0.299 9 G C -0.744 174.144 174.900 -0.020 0.000 1.150 9 G CA -0.249 44.836 45.100 -0.025 0.000 0.847 9 G HN 0.357 nan 8.290 nan 0.000 0.501 10 V N 3.064 122.975 119.914 -0.006 0.000 2.588 10 V HA 0.675 4.797 4.120 0.004 0.000 0.304 10 V C 0.109 176.202 176.094 -0.003 0.000 1.042 10 V CA -0.591 61.707 62.300 -0.003 0.000 0.877 10 V CB 1.463 33.293 31.823 0.011 0.000 0.996 10 V HN 0.982 nan 8.190 nan 0.000 0.425 11 M N 3.196 122.790 119.600 -0.009 0.000 2.550 11 M HA 1.039 5.521 4.480 0.004 0.000 0.292 11 M C -0.285 176.015 176.300 -0.000 0.000 1.221 11 M CA -0.396 54.901 55.300 -0.005 0.000 0.873 11 M CB 2.652 35.242 32.600 -0.017 0.000 1.727 11 M HN 0.734 nan 8.290 nan 0.000 0.459 12 G N 0.745 109.550 108.800 0.010 0.000 2.506 12 G HA2 0.683 4.646 3.960 0.004 0.000 0.292 12 G HA3 0.683 4.646 3.960 0.004 0.000 0.292 12 G C -3.534 171.378 174.900 0.021 0.000 1.425 12 G CA -1.022 44.088 45.100 0.015 0.000 0.788 12 G HN 0.543 nan 8.290 nan 0.000 0.490 13 P HA 0.366 nan 4.420 nan 0.000 0.272 13 P C 0.666 177.981 177.300 0.026 0.000 1.240 13 P CA 0.175 63.290 63.100 0.025 0.000 0.791 13 P CB 1.013 32.728 31.700 0.026 0.000 0.978 14 G N 0.405 109.218 108.800 0.023 0.000 2.535 14 G HA2 0.115 4.078 3.960 0.004 0.000 0.282 14 G HA3 0.115 4.078 3.960 0.004 0.000 0.282 14 G C 0.933 175.846 174.900 0.022 0.000 1.350 14 G CA -0.429 44.685 45.100 0.022 0.000 1.039 14 G HN 0.507 nan 8.290 nan 0.000 0.509 15 K N -0.777 119.634 120.400 0.019 0.000 2.015 15 K HA -0.243 4.080 4.320 0.004 0.000 0.220 15 K C 2.706 179.316 176.600 0.016 0.000 1.055 15 K CA 2.288 58.586 56.287 0.018 0.000 0.951 15 K CB -0.542 31.964 32.500 0.010 0.000 0.725 15 K HN 0.419 nan 8.250 nan 0.000 0.449 16 A N 0.631 123.458 122.820 0.012 0.000 2.076 16 A HA -0.151 4.171 4.320 0.004 0.000 0.220 16 A C 0.821 178.412 177.584 0.013 0.000 1.160 16 A CA 2.034 54.077 52.037 0.011 0.000 0.653 16 A CB -0.138 18.867 19.000 0.008 0.000 0.801 16 A HN 0.490 nan 8.150 nan 0.000 0.455 17 D N -0.891 119.518 120.400 0.015 0.000 2.571 17 D HA 0.159 4.801 4.640 0.004 0.000 0.239 17 D C -0.590 175.722 176.300 0.020 0.000 1.267 17 D CA 0.262 54.272 54.000 0.017 0.000 0.823 17 D CB 0.490 41.300 40.800 0.017 0.000 1.056 17 D HN 0.146 nan 8.370 nan 0.000 0.494 18 T N 0.865 115.431 114.554 0.020 0.000 2.809 18 T HA 0.606 4.959 4.350 0.004 0.000 0.284 18 T C 0.104 174.817 174.700 0.020 0.000 0.992 18 T CA -0.580 61.534 62.100 0.022 0.000 0.957 18 T CB 2.153 71.036 68.868 0.025 0.000 0.942 18 T HN 0.066 nan 8.240 nan 0.000 0.439 19 A N 2.339 125.171 122.820 0.020 0.000 2.351 19 A HA 0.354 4.676 4.320 0.004 0.000 0.257 19 A C 1.305 178.900 177.584 0.018 0.000 1.087 19 A CA -0.400 51.648 52.037 0.018 0.000 0.798 19 A CB 0.197 19.207 19.000 0.017 0.000 1.033 19 A HN 0.957 nan 8.150 nan 0.000 0.488 20 E N 0.930 121.140 120.200 0.017 0.000 2.118 20 E HA -0.292 4.060 4.350 0.004 0.000 0.195 20 E C 1.606 178.216 176.600 0.015 0.000 0.992 20 E CA 1.781 58.191 56.400 0.016 0.000 0.804 20 E CB -0.282 29.427 29.700 0.014 0.000 0.741 20 E HN 0.955 nan 8.360 nan 0.000 0.458 21 N N 0.696 119.405 118.700 0.015 0.000 2.149 21 N HA -0.251 4.491 4.740 0.004 0.000 0.188 21 N C 1.773 177.292 175.510 0.016 0.000 1.019 21 N CA 1.148 54.207 53.050 0.015 0.000 0.857 21 N CB -0.199 38.297 38.487 0.015 0.000 0.997 21 N HN 0.167 nan 8.380 nan 0.000 0.426 22 Q N 0.258 120.068 119.800 0.018 0.000 2.119 22 Q HA 0.025 4.367 4.340 0.004 0.000 0.201 22 Q C 2.198 178.209 176.000 0.018 0.000 0.972 22 Q CA 1.058 56.872 55.803 0.019 0.000 0.847 22 Q CB -0.109 28.642 28.738 0.022 0.000 0.903 22 Q HN 0.462 nan 8.270 nan 0.000 0.433 23 L N -0.128 121.106 121.223 0.019 0.000 2.046 23 L HA -0.193 4.149 4.340 0.004 0.000 0.208 23 L C 2.328 179.204 176.870 0.010 0.000 1.077 23 L CA 0.855 55.706 54.840 0.018 0.000 0.747 23 L CB -0.499 41.574 42.059 0.023 0.000 0.896 23 L HN 0.106 nan 8.230 nan 0.000 0.432 24 V N -0.479 119.441 119.914 0.010 0.000 2.270 24 V HA -0.295 3.828 4.120 0.004 0.000 0.245 24 V C 2.509 178.607 176.094 0.006 0.000 1.043 24 V CA 1.785 64.089 62.300 0.006 0.000 1.014 24 V CB -0.379 31.448 31.823 0.008 0.000 0.645 24 V HN 0.366 nan 8.190 nan 0.000 0.447 25 M N -0.135 119.471 119.600 0.010 0.000 2.106 25 M HA -0.224 4.259 4.480 0.004 0.000 0.259 25 M C 2.389 178.696 176.300 0.011 0.000 1.068 25 M CA 2.260 57.568 55.300 0.012 0.000 1.100 25 M CB -0.655 31.954 32.600 0.015 0.000 1.351 25 M HN 0.441 nan 8.290 nan 0.000 0.404 26 A N 0.499 123.325 122.820 0.010 0.000 1.902 26 A HA -0.207 4.116 4.320 0.004 0.000 0.217 26 A C 1.956 179.540 177.584 -0.000 0.000 1.181 26 A CA 2.008 54.050 52.037 0.008 0.000 0.623 26 A CB -1.097 17.909 19.000 0.010 0.000 0.818 26 A HN 0.610 nan 8.150 nan 0.000 0.443 27 N N -0.427 118.268 118.700 -0.009 0.000 2.084 27 N HA -0.217 4.525 4.740 0.004 0.000 0.190 27 N C 1.815 177.319 175.510 -0.010 0.000 1.030 27 N CA 1.835 54.873 53.050 -0.021 0.000 0.849 27 N CB -0.138 38.333 38.487 -0.026 0.000 1.012 27 N HN 0.480 nan 8.380 nan 0.000 0.423 28 E N 0.924 121.123 120.200 -0.001 0.000 2.077 28 E HA -0.126 4.226 4.350 0.004 0.000 0.193 28 E C 2.066 178.674 176.600 0.013 0.000 0.989 28 E CA 0.639 57.041 56.400 0.004 0.000 0.800 28 E CB -0.502 29.202 29.700 0.008 0.000 0.746 28 E HN 0.340 nan 8.360 nan 0.000 0.452 29 L N -0.026 121.208 121.223 0.018 0.000 1.989 29 L HA -0.025 4.317 4.340 0.004 0.000 0.211 29 L C 2.242 179.136 176.870 0.039 0.000 1.071 29 L CA 2.477 57.337 54.840 0.032 0.000 0.749 29 L CB -1.141 40.936 42.059 0.030 0.000 0.890 29 L HN 0.256 nan 8.230 nan 0.000 0.431 30 G N -0.694 108.121 108.800 0.025 0.000 2.469 30 G HA2 -0.325 3.638 3.960 0.004 0.000 0.219 30 G HA3 -0.325 3.638 3.960 0.004 0.000 0.219 30 G C 1.679 176.589 174.900 0.017 0.000 1.150 30 G CA 1.119 46.233 45.100 0.023 0.000 0.763 30 G HN 0.436 nan 8.290 nan 0.000 0.561 31 K N -0.313 120.089 120.400 0.004 0.000 2.032 31 K HA -0.113 4.210 4.320 0.004 0.000 0.209 31 K C 2.735 179.332 176.600 -0.005 0.000 1.048 31 K CA 1.370 57.653 56.287 -0.008 0.000 0.927 31 K CB -0.136 32.357 32.500 -0.012 0.000 0.712 31 K HN 0.230 nan 8.250 nan 0.000 0.441 32 Q N 0.487 120.298 119.800 0.020 0.000 2.137 32 Q HA -0.013 4.329 4.340 0.004 0.000 0.198 32 Q C 2.218 178.237 176.000 0.032 0.000 0.960 32 Q CA 0.974 56.807 55.803 0.050 0.000 0.847 32 Q CB -0.135 28.641 28.738 0.062 0.000 0.915 32 Q HN 0.383 nan 8.270 nan 0.000 0.448 33 I N 0.861 121.462 120.570 0.051 0.000 2.127 33 I HA -0.292 3.881 4.170 0.004 0.000 0.241 33 I C 2.337 178.434 176.117 -0.033 0.000 1.075 33 I CA 1.282 62.649 61.300 0.111 0.000 1.334 33 I CB -0.435 37.714 38.000 0.249 0.000 1.040 33 I HN 0.073 nan 8.210 nan 0.000 0.405 34 A N 0.068 122.879 122.820 -0.014 0.000 1.933 34 A HA -0.209 4.114 4.320 0.004 0.000 0.218 34 A C 2.356 179.860 177.584 -0.134 0.000 1.175 34 A CA 2.434 54.442 52.037 -0.048 0.000 0.628 34 A CB -1.094 17.890 19.000 -0.026 0.000 0.814 34 A HN 0.415 nan 8.150 nan 0.000 0.444 35 T N -0.828 113.634 114.554 -0.153 0.000 2.867 35 T HA -0.115 4.238 4.350 0.004 0.000 0.268 35 T C 1.438 175.887 174.700 -0.419 0.000 1.057 35 T CA 1.800 63.763 62.100 -0.229 0.000 1.136 35 T CB -0.400 68.352 68.868 -0.193 0.000 0.874 35 T HN 0.712 nan 8.240 nan 0.000 0.466 36 H N 0.134 118.839 119.070 -0.608 0.000 2.556 36 H HA 0.332 4.889 4.556 0.003 0.000 0.268 36 H C 1.700 176.507 175.328 -0.869 0.000 0.996 36 H CA 0.399 55.877 56.048 -0.950 0.000 1.157 36 H CB -0.357 28.229 29.762 -1.959 0.000 1.355 36 H HN 0.454 nan 8.280 nan 0.000 0.597 37 G N -0.899 107.653 108.800 -0.414 0.000 2.143 37 G HA2 -0.231 3.731 3.960 0.004 0.000 0.249 37 G HA3 -0.231 3.731 3.960 0.004 0.000 0.249 37 G C -0.256 174.664 174.900 0.033 0.000 0.981 37 G CA 0.011 45.012 45.100 -0.165 0.000 0.665 37 G HN 0.188 nan 8.290 nan 0.000 0.528 38 W N -0.056 121.272 121.300 0.047 0.000 2.375 38 W HA 0.731 5.391 4.660 0.001 0.000 0.336 38 W C 0.653 177.181 176.519 0.015 0.000 1.160 38 W CA -2.125 55.236 57.345 0.026 0.000 1.266 38 W CB 0.276 29.748 29.460 0.020 0.000 1.195 38 W HN 0.008 nan 8.180 nan 0.000 0.599 39 I N 3.181 123.899 120.570 0.246 0.000 2.395 39 I HA 0.059 4.231 4.170 0.004 0.000 0.289 39 I C 0.047 176.238 176.117 0.124 0.000 1.023 39 I CA -0.771 60.610 61.300 0.135 0.000 1.350 39 I CB 0.663 38.714 38.000 0.086 0.000 1.409 39 I HN 0.022 nan 8.210 nan 0.000 0.507 40 L N 8.046 129.325 121.223 0.093 0.000 2.292 40 L HA 0.480 4.823 4.340 0.004 0.000 0.284 40 L C -0.946 175.951 176.870 0.045 0.000 1.065 40 L CA -0.188 54.696 54.840 0.072 0.000 0.806 40 L CB 1.249 43.345 42.059 0.062 0.000 1.175 40 L HN 0.492 nan 8.230 nan 0.000 0.431 41 L N 5.513 126.755 121.223 0.032 0.000 2.349 41 L HA 0.790 5.132 4.340 0.004 0.000 0.278 41 L C -0.409 176.471 176.870 0.017 0.000 0.996 41 L CA 0.492 55.344 54.840 0.020 0.000 0.825 41 L CB 1.617 43.681 42.059 0.008 0.000 1.243 41 L HN 0.833 nan 8.230 nan 0.000 0.412 42 T N 2.214 116.780 114.554 0.020 0.000 2.665 42 T HA 0.635 4.987 4.350 0.004 0.000 0.303 42 T C -0.416 174.298 174.700 0.024 0.000 1.334 42 T CA -0.113 61.999 62.100 0.021 0.000 1.011 42 T CB 0.918 69.802 68.868 0.026 0.000 1.573 42 T HN 0.861 nan 8.240 nan 0.000 0.492 43 G N -0.405 108.411 108.800 0.026 0.000 2.441 43 G HA2 0.449 4.411 3.960 0.004 0.000 0.243 43 G HA3 0.449 4.411 3.960 0.004 0.000 0.243 43 G C 0.965 175.888 174.900 0.038 0.000 1.281 43 G CA 0.157 45.273 45.100 0.027 0.000 0.854 43 G HN 0.977 nan 8.290 nan 0.000 0.560 44 G N 0.648 109.467 108.800 0.031 0.000 3.126 44 G HA2 0.058 4.020 3.960 0.004 0.000 0.224 44 G HA3 0.058 4.020 3.960 0.004 0.000 0.224 44 G C 1.299 176.216 174.900 0.029 0.000 1.142 44 G CA -0.351 44.772 45.100 0.037 0.000 0.759 44 G HN 0.565 nan 8.290 nan 0.000 0.550 45 R N 0.589 121.099 120.500 0.017 0.000 2.423 45 R HA 0.279 4.622 4.340 0.004 0.000 0.248 45 R C 1.132 177.403 176.300 -0.049 0.000 1.019 45 R CA 0.530 56.623 56.100 -0.011 0.000 1.119 45 R CB -0.677 29.619 30.300 -0.006 0.000 1.176 45 R HN 0.017 nan 8.270 nan 0.000 0.526 46 S N -1.400 114.260 115.700 -0.067 0.000 3.482 46 S HA -0.139 4.333 4.470 0.004 0.000 0.294 46 S C 0.259 174.624 174.600 -0.393 0.000 1.244 46 S CA 0.981 58.961 58.200 -0.367 0.000 0.911 46 S CB -1.111 61.903 63.200 -0.311 0.000 1.070 46 S HN 0.454 nan 8.310 nan 0.000 0.614 47 L N -1.594 119.577 121.223 -0.086 0.000 3.635 47 L HA 0.459 4.802 4.340 0.004 0.000 0.185 47 L C 2.018 178.938 176.870 0.084 0.000 1.293 47 L CA 0.536 55.364 54.840 -0.019 0.000 1.200 47 L CB -0.822 41.226 42.059 -0.018 0.000 1.655 47 L HN 0.338 nan 8.230 nan 0.000 0.762 48 G N -0.483 108.361 108.800 0.073 0.000 3.229 48 G HA2 0.161 4.124 3.960 0.004 0.000 0.165 48 G HA3 0.161 4.124 3.960 0.004 0.000 0.165 48 G C 1.164 176.112 174.900 0.079 0.000 1.753 48 G CA 0.276 45.418 45.100 0.070 0.000 1.054 48 G HN 0.052 nan 8.290 nan 0.000 0.544 49 V N 0.774 120.719 119.914 0.052 0.000 2.278 49 V HA -0.277 3.846 4.120 0.004 0.000 0.251 49 V C 3.026 179.147 176.094 0.045 0.000 1.062 49 V CA 2.499 64.823 62.300 0.039 0.000 1.038 49 V CB -0.546 31.295 31.823 0.029 0.000 0.646 49 V HN 0.464 nan 8.190 nan 0.000 0.447 50 M N -1.216 118.419 119.600 0.059 0.000 2.175 50 M HA -0.155 4.328 4.480 0.004 0.000 0.264 50 M C 2.273 178.624 176.300 0.086 0.000 1.063 50 M CA 2.020 57.355 55.300 0.059 0.000 1.119 50 M CB -0.653 31.980 32.600 0.054 0.000 1.377 50 M HN 0.482 nan 8.290 nan 0.000 0.415 51 H N 0.854 119.930 119.070 0.010 0.000 2.357 51 H HA -0.085 4.474 4.556 0.004 0.000 0.301 51 H C 1.905 177.239 175.328 0.011 0.000 1.082 51 H CA 1.619 57.673 56.048 0.010 0.000 1.342 51 H CB 0.124 29.891 29.762 0.009 0.000 1.389 51 H HN 0.209 nan 8.280 nan 0.000 0.511 52 E N 0.316 120.468 120.200 -0.080 0.000 2.077 52 E HA -0.142 4.211 4.350 0.004 0.000 0.193 52 E C 2.406 178.945 176.600 -0.101 0.000 0.989 52 E CA 0.983 57.307 56.400 -0.127 0.000 0.800 52 E CB -0.565 29.115 29.700 -0.034 0.000 0.746 52 E HN 0.605 nan 8.360 nan 0.000 0.452 53 A N 1.297 124.090 122.820 -0.045 0.000 1.908 53 A HA -0.170 4.152 4.320 0.004 0.000 0.218 53 A C 2.275 179.836 177.584 -0.037 0.000 1.181 53 A CA 1.601 53.624 52.037 -0.023 0.000 0.627 53 A CB -0.464 18.538 19.000 0.004 0.000 0.818 53 A HN 0.156 nan 8.150 nan 0.000 0.445 54 M N -0.804 118.764 119.600 -0.053 0.000 2.175 54 M HA -0.130 4.352 4.480 0.004 0.000 0.264 54 M C 2.069 178.319 176.300 -0.084 0.000 1.063 54 M CA 1.456 56.731 55.300 -0.043 0.000 1.119 54 M CB -0.547 32.052 32.600 -0.002 0.000 1.377 54 M HN 0.382 nan 8.290 nan 0.000 0.415 55 K N 0.131 120.422 120.400 -0.182 0.000 2.057 55 K HA -0.071 4.252 4.320 0.004 0.000 0.206 55 K C 2.140 178.685 176.600 -0.091 0.000 1.050 55 K CA 1.354 57.540 56.287 -0.168 0.000 0.935 55 K CB -0.412 31.927 32.500 -0.269 0.000 0.715 55 K HN 0.421 nan 8.250 nan 0.000 0.439 56 G N 1.275 110.028 108.800 -0.078 0.000 2.421 56 G HA2 -0.267 3.695 3.960 0.004 0.000 0.216 56 G HA3 -0.267 3.695 3.960 0.004 0.000 0.216 56 G C 1.633 176.516 174.900 -0.028 0.000 1.171 56 G CA 1.006 46.079 45.100 -0.044 0.000 0.775 56 G HN 0.352 nan 8.290 nan 0.000 0.543 57 A N 0.646 123.454 122.820 -0.020 0.000 1.933 57 A HA 0.006 4.328 4.320 0.004 0.000 0.218 57 A C 2.214 179.790 177.584 -0.012 0.000 1.175 57 A CA 2.356 54.389 52.037 -0.006 0.000 0.628 57 A CB -0.339 18.668 19.000 0.011 0.000 0.814 57 A HN 0.363 nan 8.150 nan 0.000 0.444 58 K N 0.443 120.832 120.400 -0.018 0.000 2.103 58 K HA -0.110 4.212 4.320 0.004 0.000 0.204 58 K C 1.902 178.491 176.600 -0.018 0.000 1.052 58 K CA 1.840 58.118 56.287 -0.014 0.000 0.945 58 K CB -0.346 32.146 32.500 -0.013 0.000 0.722 58 K HN 0.580 nan 8.250 nan 0.000 0.443 59 E N -0.509 119.676 120.200 -0.025 0.000 2.118 59 E HA -0.154 4.198 4.350 0.004 0.000 0.195 59 E C 1.089 177.674 176.600 -0.025 0.000 0.992 59 E CA 1.158 57.543 56.400 -0.024 0.000 0.804 59 E CB -0.166 29.517 29.700 -0.028 0.000 0.741 59 E HN 0.385 nan 8.360 nan 0.000 0.458 60 A N -0.176 122.627 122.820 -0.028 0.000 2.259 60 A HA 0.261 4.584 4.320 0.004 0.000 0.208 60 A C 1.517 179.079 177.584 -0.037 0.000 1.201 60 A CA 0.856 52.872 52.037 -0.036 0.000 0.824 60 A CB -0.342 18.633 19.000 -0.041 0.000 0.838 60 A HN 0.459 nan 8.150 nan 0.000 0.485 61 G N -1.824 106.960 108.800 -0.027 0.000 2.136 61 G HA2 -0.049 3.913 3.960 0.004 0.000 0.242 61 G HA3 -0.049 3.913 3.960 0.004 0.000 0.242 61 G C 0.660 175.550 174.900 -0.018 0.000 0.989 61 G CA 0.333 45.419 45.100 -0.023 0.000 0.682 61 G HN 1.345 nan 8.290 nan 0.000 0.522 62 G N -1.133 107.659 108.800 -0.013 0.000 2.528 62 G HA2 0.605 4.567 3.960 0.004 0.000 0.289 62 G HA3 0.605 4.567 3.960 0.004 0.000 0.289 62 G C -0.040 174.867 174.900 0.012 0.000 1.192 62 G CA 0.391 45.492 45.100 0.000 0.000 0.921 62 G HN 0.473 nan 8.290 nan 0.000 0.512 63 T N 0.492 115.062 114.554 0.025 0.000 2.837 63 T HA 0.568 4.920 4.350 0.004 0.000 0.285 63 T C 0.386 175.107 174.700 0.035 0.000 0.984 63 T CA -0.119 61.997 62.100 0.028 0.000 1.049 63 T CB 1.121 70.008 68.868 0.032 0.000 0.947 63 T HN 0.791 nan 8.240 nan 0.000 0.472 64 T N 0.773 115.344 114.554 0.029 0.000 2.863 64 T HA 0.762 5.114 4.350 0.004 0.000 0.285 64 T C -0.562 174.155 174.700 0.029 0.000 1.009 64 T CA -0.848 61.270 62.100 0.030 0.000 0.989 64 T CB 0.779 69.663 68.868 0.026 0.000 1.004 64 T HN 0.434 nan 8.240 nan 0.000 0.455 65 I N 1.965 122.552 120.570 0.029 0.000 2.418 65 I HA 0.593 4.765 4.170 0.004 0.000 0.287 65 I C 0.466 176.599 176.117 0.026 0.000 1.008 65 I CA -0.890 60.425 61.300 0.025 0.000 1.104 65 I CB 1.919 39.932 38.000 0.022 0.000 1.264 65 I HN 0.970 nan 8.210 nan 0.000 0.438 66 G N 5.861 114.677 108.800 0.026 0.000 2.487 66 G HA2 0.600 4.562 3.960 0.004 0.000 0.314 66 G HA3 0.600 4.562 3.960 0.004 0.000 0.314 66 G C -0.836 174.077 174.900 0.021 0.000 1.267 66 G CA -0.382 44.735 45.100 0.028 0.000 0.937 66 G HN 0.315 nan 8.290 nan 0.000 0.481 67 V N 3.192 123.117 119.914 0.019 0.000 2.439 67 V HA 0.594 4.716 4.120 0.004 0.000 0.282 67 V C -0.001 176.101 176.094 0.013 0.000 1.039 67 V CA -0.452 61.856 62.300 0.014 0.000 0.913 67 V CB 0.988 32.817 31.823 0.011 0.000 0.983 67 V HN 0.591 nan 8.190 nan 0.000 0.460 68 L N 6.239 127.468 121.223 0.010 0.000 2.409 68 L HA 0.529 4.871 4.340 0.004 0.000 0.262 68 L C -1.801 175.073 176.870 0.006 0.000 0.992 68 L CA -1.411 53.433 54.840 0.008 0.000 0.817 68 L CB 2.818 44.882 42.059 0.007 0.000 1.350 68 L HN 0.325 nan 8.230 nan 0.000 0.411 69 P HA 0.096 nan 4.420 nan 0.000 0.219 69 P C 0.349 177.652 177.300 0.003 0.000 1.154 69 P CA 0.674 63.776 63.100 0.004 0.000 0.826 69 P CB 0.620 32.322 31.700 0.004 0.000 0.795 77 S N 2.895 118.612 115.700 0.029 0.000 2.585 77 S HA 0.135 4.607 4.470 0.004 0.000 0.273 77 S C 0.850 175.487 174.600 0.061 0.000 1.339 77 S CA -0.144 58.096 58.200 0.065 0.000 1.028 77 S CB 0.675 63.980 63.200 0.176 0.000 0.906 77 S HN 0.641 nan 8.310 nan 0.000 0.528 78 D N 3.011 123.445 120.400 0.057 0.000 2.310 78 D HA -0.033 4.610 4.640 0.004 0.000 0.212 78 D C 1.798 178.123 176.300 0.042 0.000 0.965 78 D CA 1.056 55.080 54.000 0.041 0.000 0.879 78 D CB -0.284 40.536 40.800 0.033 0.000 0.921 78 D HN 0.627 nan 8.370 nan 0.000 0.510 79 A N 0.578 123.434 122.820 0.061 0.000 2.121 79 A HA -0.008 4.314 4.320 0.004 0.000 0.218 79 A C 1.240 178.847 177.584 0.039 0.000 1.154 79 A CA 0.271 52.333 52.037 0.042 0.000 0.679 79 A CB 0.064 19.082 19.000 0.031 0.000 0.795 79 A HN 0.048 nan 8.150 nan 0.000 0.458 80 V N 1.459 121.402 119.914 0.049 0.000 2.432 80 V HA 0.087 4.209 4.120 0.004 0.000 0.271 80 V C 0.459 176.570 176.094 0.028 0.000 1.046 80 V CA -0.281 62.043 62.300 0.040 0.000 0.945 80 V CB 1.133 32.981 31.823 0.042 0.000 0.992 80 V HN 0.407 nan 8.190 nan 0.000 0.471 81 D N 3.650 124.064 120.400 0.024 0.000 2.149 81 D HA 0.120 4.763 4.640 0.004 0.000 0.206 81 D C 0.533 176.844 176.300 0.018 0.000 0.967 81 D CA 1.481 55.493 54.000 0.019 0.000 0.848 81 D CB 0.475 41.286 40.800 0.018 0.000 0.998 81 D HN 0.448 nan 8.370 nan 0.000 0.474 82 I N 2.038 122.619 120.570 0.019 0.000 2.466 82 I HA 0.213 4.386 4.170 0.004 0.000 0.279 82 I C -2.617 173.510 176.117 0.017 0.000 1.033 82 I CA -1.996 59.314 61.300 0.017 0.000 1.123 82 I CB 2.421 40.431 38.000 0.016 0.000 1.237 82 I HN -0.319 nan 8.210 nan 0.000 0.460 83 P HA 0.288 nan 4.420 nan 0.000 0.287 83 P C -0.716 176.591 177.300 0.012 0.000 1.294 83 P CA -0.251 62.858 63.100 0.015 0.000 0.776 83 P CB 0.717 32.425 31.700 0.014 0.000 0.889 84 I N 4.639 125.217 120.570 0.012 0.000 2.321 84 I HA 0.222 4.394 4.170 0.004 0.000 0.291 84 I C -0.048 176.074 176.117 0.008 0.000 0.998 84 I CA -0.697 60.608 61.300 0.010 0.000 1.227 84 I CB 1.517 39.522 38.000 0.009 0.000 1.368 84 I HN 0.047 nan 8.210 nan 0.000 0.466 85 V N 6.460 126.378 119.914 0.007 0.000 2.357 85 V HA 0.217 4.339 4.120 0.004 0.000 0.284 85 V C 1.224 177.321 176.094 0.005 0.000 1.018 85 V CA -0.350 61.954 62.300 0.006 0.000 0.841 85 V CB 1.349 33.175 31.823 0.005 0.000 0.991 85 V HN 0.896 nan 8.190 nan 0.000 0.437 86 T N 0.065 114.622 114.554 0.005 0.000 3.035 86 T HA 0.155 4.507 4.350 0.004 0.000 0.259 86 T C 1.487 176.189 174.700 0.004 0.000 1.078 86 T CA 0.729 62.832 62.100 0.005 0.000 1.132 86 T CB 0.062 68.933 68.868 0.005 0.000 0.900 86 T HN 1.546 nan 8.240 nan 0.000 0.480 87 G N 1.545 110.347 108.800 0.004 0.000 2.273 87 G HA2 -0.185 3.778 3.960 0.004 0.000 0.280 87 G HA3 -0.185 3.778 3.960 0.004 0.000 0.280 87 G C -0.132 174.770 174.900 0.004 0.000 1.047 87 G CA 0.606 45.708 45.100 0.004 0.000 0.869 87 G HN 0.638 nan 8.290 nan 0.000 0.502 88 L N -1.187 120.038 121.223 0.004 0.000 2.293 88 L HA 0.826 5.168 4.340 0.004 0.000 0.264 88 L C 1.608 178.481 176.870 0.005 0.000 1.029 88 L CA -0.886 53.956 54.840 0.005 0.000 0.897 88 L CB 0.689 42.751 42.059 0.005 0.000 1.497 88 L HN 0.237 nan 8.230 nan 0.000 0.495 89 G N -0.603 108.200 108.800 0.005 0.000 2.647 89 G HA2 0.126 4.088 3.960 0.004 0.000 0.271 89 G HA3 0.126 4.088 3.960 0.004 0.000 0.271 89 G C 0.692 175.596 174.900 0.005 0.000 1.300 89 G CA 0.323 45.426 45.100 0.005 0.000 0.997 89 G HN 0.692 nan 8.290 nan 0.000 0.533 90 S N -1.669 114.034 115.700 0.005 0.000 2.577 90 S HA 0.336 4.808 4.470 0.004 0.000 0.219 90 S C 1.955 176.560 174.600 0.007 0.000 0.962 90 S CA 0.777 58.980 58.200 0.006 0.000 0.921 90 S CB 0.506 63.709 63.200 0.004 0.000 0.789 90 S HN 0.901 nan 8.310 nan 0.000 0.497 91 A N 1.571 124.396 122.820 0.008 0.000 2.067 91 A HA 0.187 4.510 4.320 0.004 0.000 0.219 91 A C 1.283 178.874 177.584 0.012 0.000 1.158 91 A CA 0.523 52.566 52.037 0.009 0.000 0.661 91 A CB -0.180 18.825 19.000 0.009 0.000 0.801 91 A HN 0.573 nan 8.150 nan 0.000 0.452 92 R N 0.168 120.675 120.500 0.012 0.000 2.686 92 R HA 0.291 4.634 4.340 0.004 0.000 0.286 92 R C -1.647 174.660 176.300 0.012 0.000 0.969 92 R CA -0.683 55.426 56.100 0.014 0.000 0.898 92 R CB 0.975 31.283 30.300 0.014 0.000 1.183 92 R HN 0.043 nan 8.270 nan 0.000 0.456 93 D N 2.651 123.059 120.400 0.013 0.000 2.767 93 D HA -0.005 4.637 4.640 0.004 0.000 0.231 93 D C -0.525 175.780 176.300 0.009 0.000 1.105 93 D CA 0.261 54.268 54.000 0.012 0.000 1.024 93 D CB -0.033 40.775 40.800 0.013 0.000 1.123 93 D HN 0.264 nan 8.370 nan 0.000 0.470 94 N N 1.642 120.347 118.700 0.008 0.000 2.452 94 N HA 0.041 4.784 4.740 0.004 0.000 0.266 94 N C 0.661 176.175 175.510 0.005 0.000 1.175 94 N CA -0.109 52.945 53.050 0.006 0.000 0.945 94 N CB 0.627 39.117 38.487 0.006 0.000 1.063 94 N HN 0.321 nan 8.380 nan 0.000 0.472 95 I N 0.080 120.652 120.570 0.003 0.000 3.762 95 I HA 0.331 4.503 4.170 0.004 0.000 0.333 95 I C -0.227 175.890 176.117 0.000 0.000 1.566 95 I CA -0.563 60.739 61.300 0.003 0.000 1.129 95 I CB -0.232 37.771 38.000 0.004 0.000 1.218 95 I HN 0.146 nan 8.210 nan 0.000 0.456 96 N N 2.051 120.751 118.700 -0.000 0.000 2.708 96 N HA -0.262 4.481 4.740 0.004 0.000 0.251 96 N C 1.287 176.792 175.510 -0.008 0.000 1.017 96 N CA 0.975 54.023 53.050 -0.003 0.000 0.742 96 N CB -0.737 37.750 38.487 -0.001 0.000 0.943 96 N HN 0.794 nan 8.380 nan 0.000 0.539 97 A N -0.186 122.627 122.820 -0.011 0.000 2.024 97 A HA -0.091 4.231 4.320 0.004 0.000 0.220 97 A C 2.194 179.764 177.584 -0.023 0.000 1.164 97 A CA 1.104 53.130 52.037 -0.019 0.000 0.643 97 A CB -0.258 18.729 19.000 -0.022 0.000 0.806 97 A HN 0.477 nan 8.150 nan 0.000 0.451 98 L N 0.059 121.270 121.223 -0.019 0.000 2.450 98 L HA -0.194 4.149 4.340 0.004 0.000 0.225 98 L C 2.368 179.225 176.870 -0.023 0.000 1.145 98 L CA 1.185 56.013 54.840 -0.020 0.000 0.801 98 L CB -0.450 41.601 42.059 -0.014 0.000 0.924 98 L HN 0.358 nan 8.230 nan 0.000 0.447 99 S N -1.284 114.404 115.700 -0.021 0.000 2.436 99 S HA -0.023 4.449 4.470 0.004 0.000 0.228 99 S C 1.059 175.640 174.600 -0.032 0.000 1.014 99 S CA 0.122 58.309 58.200 -0.021 0.000 0.950 99 S CB 0.023 63.215 63.200 -0.013 0.000 0.784 99 S HN 0.326 nan 8.310 nan 0.000 0.504 100 S N 2.754 118.431 115.700 -0.039 0.000 2.564 100 S HA 0.198 4.670 4.470 0.004 0.000 0.278 100 S C 1.038 175.591 174.600 -0.078 0.000 1.333 100 S CA -0.588 57.577 58.200 -0.058 0.000 1.048 100 S CB 0.470 63.635 63.200 -0.059 0.000 0.900 100 S HN 0.372 nan 8.310 nan 0.000 0.505 101 N N 0.672 119.305 118.700 -0.112 0.000 2.216 101 N HA -0.007 4.736 4.740 0.004 0.000 0.183 101 N C -0.073 175.349 175.510 -0.147 0.000 1.017 101 N CA 0.915 53.884 53.050 -0.135 0.000 0.861 101 N CB 0.155 38.528 38.487 -0.190 0.000 0.986 101 N HN 0.290 nan 8.380 nan 0.000 0.428 102 V N 1.292 121.107 119.914 -0.166 0.000 2.888 102 V HA 0.316 4.438 4.120 0.004 0.000 0.309 102 V C -0.984 175.035 176.094 -0.125 0.000 1.114 102 V CA -0.961 61.244 62.300 -0.158 0.000 0.940 102 V CB 2.730 34.417 31.823 -0.227 0.000 1.021 102 V HN -0.067 nan 8.190 nan 0.000 0.426 103 L N 4.842 126.007 121.223 -0.096 0.000 2.296 103 L HA 0.786 5.128 4.340 0.004 0.000 0.286 103 L C -0.642 176.184 176.870 -0.074 0.000 1.023 103 L CA -0.026 54.767 54.840 -0.078 0.000 0.812 103 L CB 1.719 43.734 42.059 -0.073 0.000 1.223 103 L HN 0.486 nan 8.230 nan 0.000 0.421 104 V N 5.063 124.942 119.914 -0.059 0.000 2.384 104 V HA 0.763 4.885 4.120 0.004 0.000 0.287 104 V C 0.229 176.300 176.094 -0.040 0.000 1.020 104 V CA -0.554 61.718 62.300 -0.046 0.000 0.850 104 V CB 1.249 33.055 31.823 -0.028 0.000 0.987 104 V HN 0.948 nan 8.190 nan 0.000 0.436 105 A N 4.863 127.654 122.820 -0.048 0.000 2.274 105 A HA 0.755 5.077 4.320 0.004 0.000 0.309 105 A C -0.503 177.073 177.584 -0.013 0.000 1.226 105 A CA -0.427 51.585 52.037 -0.041 0.000 0.853 105 A CB 0.975 19.929 19.000 -0.076 0.000 1.146 105 A HN 0.698 nan 8.150 nan 0.000 0.518 106 V N 3.361 123.275 119.914 -0.000 0.000 2.313 106 V HA 0.640 4.763 4.120 0.004 0.000 0.278 106 V C 0.905 177.010 176.094 0.018 0.000 1.017 106 V CA 0.684 62.991 62.300 0.011 0.000 0.823 106 V CB -0.122 31.709 31.823 0.014 0.000 1.010 106 V HN 1.941 nan 8.190 nan 0.000 0.443 107 G N 4.811 113.627 108.800 0.026 0.000 2.750 107 G HA2 0.012 3.974 3.960 0.004 0.000 0.228 107 G HA3 0.012 3.974 3.960 0.004 0.000 0.228 107 G C -0.937 173.988 174.900 0.041 0.000 1.367 107 G CA 0.236 45.357 45.100 0.034 0.000 0.871 107 G HN 1.080 nan 8.290 nan 0.000 0.560 108 M N -0.141 119.489 119.600 0.050 0.000 2.365 108 M HA 0.724 5.206 4.480 0.004 0.000 0.288 108 M C -0.046 176.290 176.300 0.061 0.000 1.152 108 M CA 0.604 55.946 55.300 0.070 0.000 0.948 108 M CB 1.597 34.263 32.600 0.109 0.000 1.729 108 M HN 2.384 nan 8.290 nan 0.000 0.487 109 G N 3.319 112.157 108.800 0.064 0.000 2.600 109 G HA2 0.594 4.556 3.960 0.004 0.000 0.293 109 G HA3 0.594 4.556 3.960 0.004 0.000 0.293 109 G C -2.992 171.944 174.900 0.060 0.000 1.408 109 G CA -0.895 44.235 45.100 0.050 0.000 0.782 109 G HN 0.444 nan 8.290 nan 0.000 0.482 110 P HA -0.001 nan 4.420 nan 0.000 0.215 110 P C 2.080 179.413 177.300 0.055 0.000 1.157 110 P CA 1.927 65.055 63.100 0.048 0.000 0.868 110 P CB 0.062 31.778 31.700 0.028 0.000 0.788 111 G N -1.016 107.808 108.800 0.040 0.000 2.418 111 G HA2 -0.245 3.717 3.960 0.004 0.000 0.217 111 G HA3 -0.245 3.717 3.960 0.004 0.000 0.217 111 G C 1.516 176.438 174.900 0.037 0.000 1.158 111 G CA 1.545 46.666 45.100 0.035 0.000 0.771 111 G HN 0.177 nan 8.290 nan 0.000 0.545 112 T N 1.722 116.298 114.554 0.036 0.000 2.684 112 T HA -0.055 4.297 4.350 0.004 0.000 0.267 112 T C 2.817 177.535 174.700 0.030 0.000 1.036 112 T CA 1.694 63.807 62.100 0.021 0.000 1.148 112 T CB -0.442 68.438 68.868 0.020 0.000 0.863 112 T HN 0.385 nan 8.240 nan 0.000 0.436 113 A N 1.366 124.249 122.820 0.105 0.000 1.940 113 A HA 0.091 4.414 4.320 0.004 0.000 0.219 113 A C 2.630 180.339 177.584 0.208 0.000 1.176 113 A CA 1.954 54.138 52.037 0.244 0.000 0.631 113 A CB -1.081 18.109 19.000 0.317 0.000 0.814 113 A HN 0.524 nan 8.150 nan 0.000 0.446 114 A N -0.501 122.396 122.820 0.127 0.000 1.898 114 A HA -0.126 4.197 4.320 0.004 0.000 0.216 114 A C 1.940 179.561 177.584 0.062 0.000 1.181 114 A CA 1.690 53.789 52.037 0.102 0.000 0.620 114 A CB -0.403 18.638 19.000 0.068 0.000 0.819 114 A HN 0.429 nan 8.150 nan 0.000 0.442 115 E N -0.058 120.157 120.200 0.025 0.000 2.106 115 E HA -0.098 4.255 4.350 0.004 0.000 0.192 115 E C 2.209 178.781 176.600 -0.046 0.000 0.984 115 E CA 1.190 57.586 56.400 -0.007 0.000 0.806 115 E CB -0.696 28.994 29.700 -0.016 0.000 0.750 115 E HN 0.382 nan 8.360 nan 0.000 0.458 116 V N 1.611 121.461 119.914 -0.107 0.000 2.295 116 V HA -0.246 3.877 4.120 0.004 0.000 0.246 116 V C 2.430 178.445 176.094 -0.133 0.000 1.049 116 V CA 1.851 64.002 62.300 -0.248 0.000 1.024 116 V CB -0.872 30.561 31.823 -0.650 0.000 0.648 116 V HN 0.253 nan 8.190 nan 0.000 0.447 117 A N -0.358 122.484 122.820 0.037 0.000 1.933 117 A HA -0.142 4.180 4.320 0.004 0.000 0.218 117 A C 2.199 179.825 177.584 0.069 0.000 1.175 117 A CA 1.716 53.848 52.037 0.159 0.000 0.628 117 A CB -0.513 18.650 19.000 0.271 0.000 0.814 117 A HN 0.513 nan 8.150 nan 0.000 0.444 118 L N -0.938 120.310 121.223 0.042 0.000 2.093 118 L HA -0.150 4.193 4.340 0.004 0.000 0.208 118 L C 3.079 179.949 176.870 0.000 0.000 1.085 118 L CA 0.845 55.697 54.840 0.022 0.000 0.755 118 L CB -0.570 41.501 42.059 0.019 0.000 0.904 118 L HN 0.440 nan 8.230 nan 0.000 0.435 119 A N 0.523 123.331 122.820 -0.019 0.000 1.883 119 A HA -0.177 4.145 4.320 0.004 0.000 0.217 119 A C 2.236 179.805 177.584 -0.025 0.000 1.186 119 A CA 1.510 53.527 52.037 -0.032 0.000 0.624 119 A CB -0.708 18.258 19.000 -0.057 0.000 0.822 119 A HN 0.365 nan 8.150 nan 0.000 0.444 120 L N -0.747 120.464 121.223 -0.021 0.000 2.093 120 L HA -0.172 4.170 4.340 0.004 0.000 0.208 120 L C 2.584 179.452 176.870 -0.003 0.000 1.085 120 L CA 1.798 56.632 54.840 -0.011 0.000 0.755 120 L CB -0.468 41.592 42.059 0.002 0.000 0.904 120 L HN 0.463 nan 8.230 nan 0.000 0.435 121 K N 0.890 121.294 120.400 0.007 0.000 2.103 121 K HA -0.177 4.146 4.320 0.004 0.000 0.207 121 K C 1.888 178.488 176.600 -0.001 0.000 1.048 121 K CA 1.412 57.703 56.287 0.007 0.000 0.930 121 K CB -0.068 32.441 32.500 0.016 0.000 0.716 121 K HN 0.288 nan 8.250 nan 0.000 0.444 122 A N 0.860 123.677 122.820 -0.005 0.000 2.235 122 A HA 0.018 4.340 4.320 0.004 0.000 0.208 122 A C -0.158 177.419 177.584 -0.012 0.000 1.172 122 A CA 0.389 52.421 52.037 -0.009 0.000 0.786 122 A CB -0.036 18.957 19.000 -0.012 0.000 0.804 122 A HN 0.332 nan 8.150 nan 0.000 0.479 123 K N -0.325 120.067 120.400 -0.012 0.000 3.125 123 K HA -0.145 4.178 4.320 0.004 0.000 0.268 123 K C -0.705 175.885 176.600 -0.016 0.000 1.078 123 K CA 1.018 57.298 56.287 -0.013 0.000 0.775 123 K CB -1.901 30.591 32.500 -0.012 0.000 1.253 123 K HN 0.673 nan 8.250 nan 0.000 0.486 124 K N 0.863 121.251 120.400 -0.020 0.000 2.164 124 K HA 0.371 4.694 4.320 0.004 0.000 0.258 124 K C -2.259 174.330 176.600 -0.019 0.000 0.951 124 K CA -1.972 54.300 56.287 -0.026 0.000 0.844 124 K CB 1.822 34.300 32.500 -0.036 0.000 1.099 124 K HN -0.115 nan 8.250 nan 0.000 0.435 125 P HA 0.063 nan 4.420 nan 0.000 0.275 125 P C -0.666 176.636 177.300 0.004 0.000 1.227 125 P CA -0.420 62.699 63.100 0.032 0.000 0.781 125 P CB 0.916 32.637 31.700 0.035 0.000 0.906 126 V N 0.904 120.847 119.914 0.049 0.000 2.656 126 V HA 0.565 4.688 4.120 0.004 0.000 0.307 126 V C -0.650 175.477 176.094 0.056 0.000 1.051 126 V CA -0.986 61.311 62.300 -0.006 0.000 0.893 126 V CB 2.029 33.799 31.823 -0.088 0.000 0.999 126 V HN 0.205 nan 8.190 nan 0.000 0.426 127 V N 6.010 125.923 119.914 -0.002 0.000 2.347 127 V HA 0.466 4.588 4.120 0.004 0.000 0.280 127 V C -0.015 176.076 176.094 -0.005 0.000 1.021 127 V CA -0.411 61.899 62.300 0.017 0.000 0.847 127 V CB 1.267 33.075 31.823 -0.026 0.000 0.990 127 V HN 0.813 nan 8.190 nan 0.000 0.444 128 L N 6.232 127.465 121.223 0.018 0.000 2.265 128 L HA 0.559 4.902 4.340 0.004 0.000 0.289 128 L C -0.661 176.226 176.870 0.029 0.000 1.033 128 L CA -0.465 54.383 54.840 0.013 0.000 0.814 128 L CB 1.414 43.495 42.059 0.037 0.000 1.203 128 L HN 0.461 nan 8.230 nan 0.000 0.423 129 L N 3.482 124.717 121.223 0.021 0.000 2.349 129 L HA 0.695 5.037 4.340 0.004 0.000 0.278 129 L C 0.683 177.570 176.870 0.028 0.000 0.996 129 L CA 0.267 55.122 54.840 0.025 0.000 0.825 129 L CB 1.641 43.711 42.059 0.018 0.000 1.243 129 L HN 0.727 nan 8.230 nan 0.000 0.412 130 G N 2.172 110.992 108.800 0.033 0.000 2.198 130 G HA2 -0.274 3.689 3.960 0.004 0.000 0.260 130 G HA3 -0.274 3.689 3.960 0.004 0.000 0.260 130 G C 0.251 175.176 174.900 0.041 0.000 1.025 130 G CA 0.584 45.704 45.100 0.033 0.000 0.769 130 G HN 1.068 nan 8.290 nan 0.000 0.507 131 T N -2.570 112.015 114.554 0.053 0.000 2.918 131 T HA 0.699 5.052 4.350 0.004 0.000 0.283 131 T C 0.245 174.988 174.700 0.071 0.000 1.001 131 T CA -0.622 61.522 62.100 0.073 0.000 1.041 131 T CB 2.247 71.178 68.868 0.105 0.000 1.028 131 T HN 0.167 nan 8.240 nan 0.000 0.511 132 Q N 1.084 120.927 119.800 0.072 0.000 2.249 132 Q HA 0.297 4.640 4.340 0.004 0.000 0.226 132 Q C -1.635 174.403 176.000 0.063 0.000 0.983 132 Q CA -2.431 53.405 55.803 0.056 0.000 0.930 132 Q CB 0.619 29.382 28.738 0.042 0.000 1.193 132 Q HN 0.430 nan 8.270 nan 0.000 0.508 133 P HA -0.186 nan 4.420 nan 0.000 0.216 133 P C 0.522 177.855 177.300 0.055 0.000 1.150 133 P CA 1.469 64.598 63.100 0.048 0.000 0.843 133 P CB 0.404 32.123 31.700 0.032 0.000 0.787 134 E N -0.499 119.727 120.200 0.044 0.000 2.077 134 E HA -0.150 4.202 4.350 0.004 0.000 0.193 134 E C 2.148 178.786 176.600 0.064 0.000 0.989 134 E CA 1.598 58.017 56.400 0.031 0.000 0.800 134 E CB -1.041 28.655 29.700 -0.006 0.000 0.746 134 E HN 0.166 nan 8.360 nan 0.000 0.452 135 A N 0.991 123.873 122.820 0.103 0.000 1.873 135 A HA -0.234 4.089 4.320 0.004 0.000 0.215 135 A C 1.995 179.740 177.584 0.267 0.000 1.186 135 A CA 1.653 53.813 52.037 0.206 0.000 0.616 135 A CB -0.529 18.648 19.000 0.295 0.000 0.823 135 A HN 0.203 nan 8.150 nan 0.000 0.442 136 E N -0.057 120.261 120.200 0.196 0.000 2.085 136 E HA -0.223 4.129 4.350 0.004 0.000 0.194 136 E C 2.090 178.760 176.600 0.116 0.000 0.994 136 E CA 1.592 58.090 56.400 0.164 0.000 0.801 136 E CB -0.176 29.585 29.700 0.101 0.000 0.743 136 E HN 0.579 nan 8.360 nan 0.000 0.453 137 K N 0.029 120.481 120.400 0.086 0.000 2.057 137 K HA -0.125 4.198 4.320 0.004 0.000 0.206 137 K C 2.039 178.663 176.600 0.041 0.000 1.050 137 K CA 1.017 57.336 56.287 0.053 0.000 0.935 137 K CB -0.216 32.312 32.500 0.048 0.000 0.715 137 K HN 0.066 nan 8.250 nan 0.000 0.439 138 F N 0.953 120.828 119.950 -0.125 0.000 2.102 138 F HA -0.150 4.380 4.527 0.005 0.000 0.298 138 F C 1.687 177.321 175.800 -0.276 0.000 1.105 138 F CA 1.414 59.263 58.000 -0.252 0.000 1.239 138 F CB -0.373 38.382 39.000 -0.410 0.000 0.991 138 F HN -0.113 nan 8.300 nan 0.000 0.474 139 F N 0.099 119.935 119.950 -0.190 0.000 2.206 139 F HA -0.145 4.385 4.527 0.004 0.000 0.298 139 F C 2.460 178.119 175.800 -0.234 0.000 1.090 139 F CA 1.555 59.379 58.000 -0.292 0.000 1.323 139 F CB -1.042 37.910 39.000 -0.081 0.000 1.028 139 F HN -0.152 nan 8.300 nan 0.000 0.492 140 T N -0.663 113.891 114.554 -0.001 0.000 2.788 140 T HA -0.208 4.145 4.350 0.004 0.000 0.268 140 T C 2.235 176.878 174.700 -0.095 0.000 1.044 140 T CA 1.610 63.685 62.100 -0.042 0.000 1.139 140 T CB -0.534 68.321 68.868 -0.022 0.000 0.867 140 T HN 0.395 nan 8.240 nan 0.000 0.454 141 S N 1.750 117.365 115.700 -0.141 0.000 2.399 141 S HA 0.007 4.479 4.470 0.004 0.000 0.231 141 S C 2.069 176.556 174.600 -0.189 0.000 1.022 141 S CA 0.682 58.794 58.200 -0.146 0.000 0.983 141 S CB -0.772 62.353 63.200 -0.125 0.000 0.803 141 S HN 0.450 nan 8.310 nan 0.000 0.480 142 L N 0.729 121.773 121.223 -0.298 0.000 2.056 142 L HA 0.114 4.457 4.340 0.004 0.000 0.207 142 L C 0.629 177.428 176.870 -0.119 0.000 1.078 142 L CA 1.243 55.940 54.840 -0.238 0.000 0.749 142 L CB -0.258 41.633 42.059 -0.281 0.000 0.901 142 L HN 0.388 nan 8.230 nan 0.000 0.433 143 D N -1.663 118.680 120.400 -0.095 0.000 2.312 143 D HA 0.205 4.847 4.640 0.004 0.000 0.229 143 D C 0.325 176.582 176.300 -0.073 0.000 1.337 143 D CA 0.167 54.127 54.000 -0.067 0.000 0.964 143 D CB 1.463 42.234 40.800 -0.048 0.000 1.456 143 D HN 0.005 nan 8.370 nan 0.000 0.547 144 A N 2.076 124.851 122.820 -0.075 0.000 2.015 144 A HA 0.084 4.407 4.320 0.004 0.000 0.219 144 A C 1.925 179.437 177.584 -0.119 0.000 1.163 144 A CA 1.801 53.786 52.037 -0.087 0.000 0.646 144 A CB -0.205 18.753 19.000 -0.069 0.000 0.806 144 A HN 0.527 nan 8.150 nan 0.000 0.448 145 G N -0.997 107.746 108.800 -0.095 0.000 2.572 145 G HA2 0.103 4.065 3.960 0.004 0.000 0.216 145 G HA3 0.103 4.065 3.960 0.004 0.000 0.216 145 G C 1.256 176.082 174.900 -0.123 0.000 1.133 145 G CA 0.694 45.736 45.100 -0.098 0.000 0.791 145 G HN 0.437 nan 8.290 nan 0.000 0.538 146 L N 0.320 121.476 121.223 -0.111 0.000 2.664 146 L HA 0.286 4.628 4.340 0.004 0.000 0.233 146 L C -0.069 176.749 176.870 -0.087 0.000 1.113 146 L CA -0.094 54.714 54.840 -0.053 0.000 0.896 146 L CB 1.037 43.087 42.059 -0.016 0.000 1.163 146 L HN -0.104 nan 8.230 nan 0.000 0.497 147 V N -0.153 119.638 119.914 -0.205 0.000 2.370 147 V HA 0.239 4.362 4.120 0.004 0.000 0.279 147 V C -0.900 175.020 176.094 -0.290 0.000 1.029 147 V CA -0.497 61.724 62.300 -0.132 0.000 0.870 147 V CB 1.075 32.869 31.823 -0.048 0.000 0.984 147 V HN 0.177 nan 8.190 nan 0.000 0.451 148 H N 2.578 121.637 119.070 -0.019 0.000 2.587 148 H HA 0.542 5.100 4.556 0.003 0.000 0.325 148 H C -0.451 174.874 175.328 -0.005 0.000 1.012 148 H CA -0.545 55.494 56.048 -0.014 0.000 1.213 148 H CB 1.685 31.432 29.762 -0.025 0.000 1.431 148 H HN 0.418 nan 8.280 nan 0.000 0.492 149 V N 2.668 122.632 119.914 0.083 0.000 2.432 149 V HA 0.578 4.700 4.120 0.004 0.000 0.275 149 V C 0.307 176.440 176.094 0.064 0.000 1.043 149 V CA -0.530 61.809 62.300 0.065 0.000 0.925 149 V CB 0.951 32.803 31.823 0.048 0.000 0.985 149 V HN 0.938 nan 8.190 nan 0.000 0.466 150 A N 3.901 126.753 122.820 0.053 0.000 2.318 150 A HA 0.789 5.111 4.320 0.004 0.000 0.324 150 A C 0.851 178.456 177.584 0.035 0.000 1.170 150 A CA 0.056 52.118 52.037 0.042 0.000 0.810 150 A CB 1.660 20.680 19.000 0.033 0.000 1.198 150 A HN 1.090 nan 8.150 nan 0.000 0.484 151 A N 1.774 124.613 122.820 0.031 0.000 2.072 151 A HA 0.387 4.710 4.320 0.004 0.000 0.216 151 A C 0.560 178.159 177.584 0.024 0.000 1.156 151 A CA 1.648 53.702 52.037 0.027 0.000 0.701 151 A CB -0.271 18.744 19.000 0.025 0.000 0.816 151 A HN 0.953 nan 8.150 nan 0.000 0.458 152 D N -4.376 116.038 120.400 0.023 0.000 2.768 152 D HA 0.287 4.929 4.640 0.004 0.000 0.327 152 D C 0.448 176.761 176.300 0.021 0.000 1.302 152 D CA -0.106 53.906 54.000 0.021 0.000 0.897 152 D CB 0.436 41.248 40.800 0.019 0.000 1.420 152 D HN -0.185 nan 8.370 nan 0.000 0.494 153 V N 0.332 120.258 119.914 0.020 0.000 2.295 153 V HA -0.159 3.964 4.120 0.004 0.000 0.246 153 V C 2.608 178.716 176.094 0.023 0.000 1.049 153 V CA 2.838 65.151 62.300 0.022 0.000 1.024 153 V CB -1.214 30.622 31.823 0.022 0.000 0.648 153 V HN 0.788 nan 8.190 nan 0.000 0.447 154 A N 0.555 123.390 122.820 0.024 0.000 1.917 154 A HA -0.202 4.121 4.320 0.004 0.000 0.219 154 A C 2.419 180.017 177.584 0.023 0.000 1.182 154 A CA 2.299 54.351 52.037 0.026 0.000 0.633 154 A CB -1.337 17.679 19.000 0.026 0.000 0.819 154 A HN 0.560 nan 8.150 nan 0.000 0.448 155 G N -0.857 107.956 108.800 0.022 0.000 2.418 155 G HA2 0.026 3.989 3.960 0.004 0.000 0.217 155 G HA3 0.026 3.989 3.960 0.004 0.000 0.217 155 G C 1.753 176.661 174.900 0.013 0.000 1.158 155 G CA 1.461 46.573 45.100 0.020 0.000 0.771 155 G HN 0.843 nan 8.290 nan 0.000 0.545 156 A N 1.057 123.885 122.820 0.013 0.000 1.883 156 A HA -0.006 4.317 4.320 0.004 0.000 0.217 156 A C 2.354 179.933 177.584 -0.008 0.000 1.186 156 A CA 1.438 53.475 52.037 0.001 0.000 0.624 156 A CB -0.317 18.688 19.000 0.010 0.000 0.822 156 A HN 0.280 nan 8.150 nan 0.000 0.444 157 I N -0.072 120.505 120.570 0.012 0.000 2.226 157 I HA -0.244 3.929 4.170 0.004 0.000 0.245 157 I C 2.956 179.076 176.117 0.006 0.000 1.100 157 I CA 1.493 62.803 61.300 0.018 0.000 1.374 157 I CB -1.580 36.406 38.000 -0.024 0.000 1.057 157 I HN 0.378 nan 8.210 nan 0.000 0.413 158 A N 0.934 123.756 122.820 0.003 0.000 1.902 158 A HA -0.133 4.189 4.320 0.004 0.000 0.217 158 A C 2.589 180.158 177.584 -0.026 0.000 1.181 158 A CA 2.003 54.045 52.037 0.008 0.000 0.623 158 A CB -0.725 18.286 19.000 0.018 0.000 0.818 158 A HN 0.423 nan 8.150 nan 0.000 0.443 159 A N -0.523 122.263 122.820 -0.057 0.000 1.877 159 A HA -0.008 4.314 4.320 0.004 0.000 0.216 159 A C 2.243 179.693 177.584 -0.222 0.000 1.186 159 A CA 1.825 53.773 52.037 -0.148 0.000 0.620 159 A CB -1.011 17.894 19.000 -0.158 0.000 0.822 159 A HN 0.401 nan 8.150 nan 0.000 0.443 160 V N 0.259 120.057 119.914 -0.193 0.000 2.255 160 V HA -0.301 3.821 4.120 0.004 0.000 0.247 160 V C 2.551 178.478 176.094 -0.279 0.000 1.051 160 V CA 2.485 64.610 62.300 -0.291 0.000 1.018 160 V CB -0.707 30.910 31.823 -0.342 0.000 0.641 160 V HN 0.678 nan 8.190 nan 0.000 0.445 161 K N -0.336 120.011 120.400 -0.088 0.000 2.063 161 K HA -0.280 4.042 4.320 0.004 0.000 0.208 161 K C 2.334 178.924 176.600 -0.016 0.000 1.048 161 K CA 2.024 58.343 56.287 0.053 0.000 0.928 161 K CB -0.156 32.450 32.500 0.176 0.000 0.713 161 K HN 0.558 nan 8.250 nan 0.000 0.442 162 Q N 0.505 120.275 119.800 -0.049 0.000 2.079 162 Q HA -0.147 4.195 4.340 0.004 0.000 0.200 162 Q C 2.137 178.089 176.000 -0.081 0.000 0.974 162 Q CA 1.289 57.064 55.803 -0.047 0.000 0.840 162 Q CB -0.041 28.669 28.738 -0.047 0.000 0.898 162 Q HN 0.346 nan 8.270 nan 0.000 0.430 163 L N 0.412 121.545 121.223 -0.150 0.000 2.012 163 L HA -0.250 4.093 4.340 0.004 0.000 0.210 163 L C 2.443 179.228 176.870 -0.142 0.000 1.073 163 L CA 1.142 55.883 54.840 -0.164 0.000 0.748 163 L CB -0.437 41.474 42.059 -0.247 0.000 0.891 163 L HN 0.316 nan 8.230 nan 0.000 0.431 164 L N -0.680 120.437 121.223 -0.176 0.000 2.141 164 L HA -0.154 4.188 4.340 0.004 0.000 0.209 164 L C 2.793 179.622 176.870 -0.067 0.000 1.094 164 L CA 0.933 55.680 54.840 -0.156 0.000 0.763 164 L CB -0.694 41.230 42.059 -0.225 0.000 0.908 164 L HN 0.242 nan 8.230 nan 0.000 0.437 165 A N 0.414 123.212 122.820 -0.036 0.000 2.015 165 A HA -0.048 4.275 4.320 0.004 0.000 0.219 165 A C 1.743 179.320 177.584 -0.012 0.000 1.163 165 A CA 1.537 53.572 52.037 -0.003 0.000 0.646 165 A CB -0.639 18.370 19.000 0.015 0.000 0.806 165 A HN 0.321 nan 8.150 nan 0.000 0.448 166 K N 0.000 120.384 120.400 -0.026 0.000 2.780 166 K HA 0.000 4.322 4.320 0.004 0.000 0.191 166 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 166 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543