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 3jqm_1_I DATA FIRST_RESID 9 DATA SEQUENCE GRPRMVDVTE KPETFRTATA EAFVELTEEA LSALEKGGVG KGDPLVVAQL DATA SEQUENCE AGILAAKKTA DLIPLCHPLP LTGVEVRVEL LKAEKRVRIE ATVKTKAETG DATA SEQUENCE VEMEAMTACA VAALTVYDML KAASKGLVIS QVRLLHKAGG KSGEWRRE 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 9 G C 0.000 174.897 174.900 -0.005 0.000 0.946 9 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 10 R N 2.166 122.663 120.500 -0.005 0.000 2.679 10 R HA 0.446 4.786 4.340 -0.001 0.000 0.268 10 R C -2.353 173.942 176.300 -0.009 0.000 1.044 10 R CA -0.914 55.181 56.100 -0.007 0.000 1.105 10 R CB -0.466 29.830 30.300 -0.008 0.000 0.989 10 R HN 0.234 nan 8.270 nan 0.000 0.447 11 P HA -0.070 nan 4.420 nan 0.000 0.266 11 P C -0.886 176.404 177.300 -0.017 0.000 1.186 11 P CA 0.269 63.360 63.100 -0.014 0.000 0.767 11 P CB 0.481 32.171 31.700 -0.017 0.000 0.820 12 R N 2.319 122.807 120.500 -0.020 0.000 2.560 12 R HA 0.339 4.678 4.340 -0.001 0.000 0.267 12 R C -1.158 175.122 176.300 -0.035 0.000 1.150 12 R CA -0.820 55.265 56.100 -0.025 0.000 0.997 12 R CB 0.542 30.834 30.300 -0.013 0.000 1.250 12 R HN 0.415 nan 8.270 nan 0.000 0.433 13 M N 4.582 124.139 119.600 -0.072 0.000 2.350 13 M HA 0.087 4.566 4.480 -0.001 0.000 0.338 13 M C -0.499 175.760 176.300 -0.069 0.000 1.559 13 M CA -0.324 54.889 55.300 -0.145 0.000 1.217 13 M CB 0.614 33.058 32.600 -0.261 0.000 1.808 13 M HN 0.513 nan 8.290 nan 0.000 0.458 14 V N 5.082 125.026 119.914 0.050 0.000 2.625 14 V HA -0.145 3.974 4.120 -0.001 0.000 0.305 14 V C 0.466 176.680 176.094 0.201 0.000 1.055 14 V CA 0.468 62.844 62.300 0.127 0.000 1.209 14 V CB -0.162 31.755 31.823 0.156 0.000 0.877 14 V HN 0.756 nan 8.190 nan 0.000 0.489 15 D N 4.883 125.347 120.400 0.107 0.000 2.342 15 D HA 0.148 4.788 4.640 -0.001 0.000 0.260 15 D C 0.518 176.873 176.300 0.091 0.000 1.278 15 D CA -0.181 53.877 54.000 0.097 0.000 0.910 15 D CB 0.976 41.804 40.800 0.046 0.000 1.079 15 D HN 0.438 nan 8.370 nan 0.000 0.496 16 V N 1.651 121.634 119.914 0.115 0.000 2.993 16 V HA 0.209 4.328 4.120 -0.001 0.000 0.377 16 V C 1.318 177.425 176.094 0.021 0.000 1.318 16 V CA -0.341 61.974 62.300 0.025 0.000 1.312 16 V CB -0.091 31.678 31.823 -0.091 0.000 1.342 16 V HN 0.370 nan 8.190 nan 0.000 0.544 17 T N 1.872 116.446 114.554 0.034 0.000 2.777 17 T HA -0.108 4.242 4.350 -0.001 0.000 0.266 17 T C 1.510 176.218 174.700 0.012 0.000 1.040 17 T CA 2.010 64.125 62.100 0.025 0.000 1.141 17 T CB -0.134 68.749 68.868 0.024 0.000 0.868 17 T HN 0.858 nan 8.240 nan 0.000 0.444 18 E N 1.151 121.356 120.200 0.008 0.000 2.403 18 E HA 0.137 4.487 4.350 -0.001 0.000 0.188 18 E C 0.131 176.729 176.600 -0.003 0.000 1.056 18 E CA -0.000 56.402 56.400 0.003 0.000 0.892 18 E CB 0.099 29.801 29.700 0.003 0.000 1.049 18 E HN 0.312 nan 8.360 nan 0.000 0.465 19 K N 2.547 122.942 120.400 -0.008 0.000 2.098 19 K HA 0.319 4.639 4.320 -0.001 0.000 0.261 19 K C -2.263 174.328 176.600 -0.015 0.000 0.987 19 K CA -2.137 54.140 56.287 -0.017 0.000 0.916 19 K CB 1.033 33.514 32.500 -0.032 0.000 1.039 19 K HN 0.044 nan 8.250 nan 0.000 0.455 20 P HA -0.022 nan 4.420 nan 0.000 0.268 20 P C -1.092 176.203 177.300 -0.008 0.000 1.205 20 P CA 0.154 63.245 63.100 -0.014 0.000 0.771 20 P CB 0.594 32.281 31.700 -0.022 0.000 0.858 21 E N 2.045 122.247 120.200 0.003 0.000 2.042 21 E HA 0.262 4.611 4.350 -0.001 0.000 0.260 21 E C -0.227 176.402 176.600 0.047 0.000 0.975 21 E CA -0.399 56.017 56.400 0.027 0.000 0.799 21 E CB 0.284 30.005 29.700 0.035 0.000 1.131 21 E HN 0.494 nan 8.360 nan 0.000 0.423 22 T N -0.059 114.529 114.554 0.056 0.000 2.807 22 T HA 0.439 4.789 4.350 -0.001 0.000 0.277 22 T C 0.118 174.988 174.700 0.283 0.000 1.006 22 T CA -0.845 61.287 62.100 0.053 0.000 1.006 22 T CB 0.469 69.304 68.868 -0.055 0.000 1.274 22 T HN 0.222 nan 8.240 nan 0.000 0.569 23 F N 1.838 121.786 119.950 -0.003 0.000 2.471 23 F HA 0.404 4.930 4.527 -0.001 0.000 0.365 23 F C 1.312 177.109 175.800 -0.006 0.000 1.095 23 F CA -1.187 56.812 58.000 -0.002 0.000 1.174 23 F CB 0.651 39.655 39.000 0.007 0.000 1.105 23 F HN 0.113 nan 8.300 nan 0.000 0.535 24 R N 1.896 122.493 120.500 0.161 0.000 2.604 24 R HA 0.536 4.876 4.340 -0.001 0.000 0.287 24 R C -0.479 175.844 176.300 0.037 0.000 0.970 24 R CA -0.638 55.502 56.100 0.067 0.000 0.946 24 R CB 2.051 32.364 30.300 0.022 0.000 1.127 24 R HN 0.542 nan 8.270 nan 0.000 0.473 25 T N -0.102 114.453 114.554 0.003 0.000 2.993 25 T HA 0.690 5.040 4.350 -0.001 0.000 0.312 25 T C -1.781 172.859 174.700 -0.100 0.000 1.115 25 T CA -0.423 61.669 62.100 -0.014 0.000 1.027 25 T CB 1.405 70.303 68.868 0.051 0.000 1.116 25 T HN 0.702 nan 8.240 nan 0.000 0.464 26 A N 2.815 125.592 122.820 -0.072 0.000 2.549 26 A HA 0.830 5.150 4.320 -0.001 0.000 0.297 26 A C -0.632 176.942 177.584 -0.016 0.000 1.061 26 A CA -0.645 51.334 52.037 -0.095 0.000 0.690 26 A CB 2.110 21.058 19.000 -0.086 0.000 1.287 26 A HN 0.735 nan 8.150 nan 0.000 0.402 27 T N 0.612 115.180 114.554 0.023 0.000 2.916 27 T HA 0.795 5.144 4.350 -0.001 0.000 0.298 27 T C -0.254 174.488 174.700 0.070 0.000 1.031 27 T CA 0.339 62.481 62.100 0.071 0.000 0.993 27 T CB 1.645 70.602 68.868 0.147 0.000 1.045 27 T HN 1.748 nan 8.240 nan 0.000 0.454 28 A N 2.615 125.457 122.820 0.036 0.000 2.552 28 A HA 0.993 5.312 4.320 -0.001 0.000 0.288 28 A C -1.363 176.213 177.584 -0.014 0.000 1.193 28 A CA -0.939 51.114 52.037 0.026 0.000 0.713 28 A CB 1.654 20.653 19.000 -0.001 0.000 1.305 28 A HN 0.880 nan 8.150 nan 0.000 0.424 29 E N -1.134 119.042 120.200 -0.041 0.000 2.430 29 E HA 0.767 5.116 4.350 -0.001 0.000 0.279 29 E C -0.829 175.651 176.600 -0.201 0.000 1.003 29 E CA -0.818 55.488 56.400 -0.156 0.000 0.801 29 E CB 1.921 31.491 29.700 -0.216 0.000 1.313 29 E HN 1.582 nan 8.360 nan 0.000 0.459 30 A N 0.916 123.511 122.820 -0.376 0.000 2.587 30 A HA 0.788 5.108 4.320 -0.001 0.000 0.293 30 A C -1.834 175.433 177.584 -0.529 0.000 1.087 30 A CA -0.761 51.108 52.037 -0.280 0.000 0.692 30 A CB 1.060 19.985 19.000 -0.125 0.000 1.291 30 A HN 0.463 nan 8.150 nan 0.000 0.407 31 F N 0.028 119.991 119.950 0.022 0.000 2.576 31 F HA 0.619 5.145 4.527 -0.001 0.000 0.313 31 F C -0.245 175.570 175.800 0.025 0.000 1.078 31 F CA -0.755 57.260 58.000 0.024 0.000 0.921 31 F CB 2.704 41.717 39.000 0.022 0.000 1.232 31 F HN 0.308 nan 8.300 nan 0.000 0.459 32 V N 2.308 122.354 119.914 0.220 0.000 2.407 32 V HA 0.280 4.400 4.120 -0.001 0.000 0.291 32 V C -0.548 175.628 176.094 0.136 0.000 1.018 32 V CA -0.971 61.419 62.300 0.149 0.000 0.842 32 V CB 1.398 33.293 31.823 0.119 0.000 0.996 32 V HN 0.579 nan 8.190 nan 0.000 0.426 33 E N 5.504 125.771 120.200 0.111 0.000 2.220 33 E HA 0.288 4.637 4.350 -0.001 0.000 0.272 33 E C -0.584 176.062 176.600 0.077 0.000 1.099 33 E CA 0.005 56.453 56.400 0.079 0.000 0.907 33 E CB 1.254 30.989 29.700 0.058 0.000 1.022 33 E HN 0.498 nan 8.360 nan 0.000 0.428 34 L N 2.353 123.614 121.223 0.064 0.000 2.343 34 L HA 0.312 4.652 4.340 -0.001 0.000 0.275 34 L C 1.139 178.033 176.870 0.039 0.000 1.056 34 L CA -0.688 54.184 54.840 0.054 0.000 0.804 34 L CB 1.151 43.238 42.059 0.046 0.000 1.203 34 L HN 0.480 nan 8.230 nan 0.000 0.440 35 T N -3.124 111.450 114.554 0.034 0.000 2.897 35 T HA 0.220 4.570 4.350 -0.001 0.000 0.278 35 T C 0.833 175.543 174.700 0.018 0.000 0.981 35 T CA -0.729 61.386 62.100 0.025 0.000 0.973 35 T CB 1.711 70.593 68.868 0.024 0.000 1.092 35 T HN 0.483 nan 8.240 nan 0.000 0.543 36 E N 0.531 120.739 120.200 0.013 0.000 2.051 36 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 36 E C 2.008 178.612 176.600 0.007 0.000 0.991 36 E CA 1.413 57.819 56.400 0.010 0.000 0.799 36 E CB -0.299 29.405 29.700 0.008 0.000 0.748 36 E HN 0.730 nan 8.360 nan 0.000 0.449 37 E N 0.764 120.967 120.200 0.005 0.000 2.085 37 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 37 E C 1.917 178.516 176.600 -0.002 0.000 0.994 37 E CA 1.321 57.721 56.400 -0.000 0.000 0.801 37 E CB -0.508 29.190 29.700 -0.003 0.000 0.743 37 E HN 0.278 nan 8.360 nan 0.000 0.453 38 A N 0.661 123.481 122.820 0.000 0.000 1.877 38 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 38 A C 2.176 179.763 177.584 0.004 0.000 1.186 38 A CA 1.415 53.452 52.037 -0.001 0.000 0.620 38 A CB -0.692 18.313 19.000 0.008 0.000 0.822 38 A HN 0.264 nan 8.150 nan 0.000 0.443 39 L N -0.214 121.015 121.223 0.011 0.000 1.994 39 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 39 L C 2.611 179.486 176.870 0.008 0.000 1.071 39 L CA 2.594 57.442 54.840 0.013 0.000 0.745 39 L CB -0.912 41.156 42.059 0.016 0.000 0.892 39 L HN 0.348 nan 8.230 nan 0.000 0.431 40 S N -0.860 114.843 115.700 0.005 0.000 2.387 40 S HA -0.242 4.228 4.470 -0.001 0.000 0.230 40 S C 2.116 176.716 174.600 -0.000 0.000 1.035 40 S CA 1.434 59.635 58.200 0.002 0.000 1.014 40 S CB -0.481 62.719 63.200 0.001 0.000 0.836 40 S HN 0.666 nan 8.310 nan 0.000 0.466 41 A N 1.508 124.326 122.820 -0.003 0.000 1.873 41 A HA 0.067 4.386 4.320 -0.001 0.000 0.215 41 A C 2.261 179.842 177.584 -0.005 0.000 1.186 41 A CA 1.371 53.404 52.037 -0.007 0.000 0.616 41 A CB -0.941 18.051 19.000 -0.014 0.000 0.823 41 A HN 0.565 nan 8.150 nan 0.000 0.442 42 L N -0.297 120.925 121.223 -0.001 0.000 2.042 42 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 42 L C 2.384 179.256 176.870 0.004 0.000 1.076 42 L CA 2.226 57.068 54.840 0.003 0.000 0.749 42 L CB -0.532 41.532 42.059 0.009 0.000 0.893 42 L HN 0.541 nan 8.230 nan 0.000 0.432 43 E N -0.467 119.736 120.200 0.005 0.000 2.268 43 E HA -0.210 4.140 4.350 -0.001 0.000 0.195 43 E C 1.785 178.387 176.600 0.003 0.000 0.995 43 E CA 0.796 57.199 56.400 0.005 0.000 0.836 43 E CB 0.128 29.832 29.700 0.006 0.000 0.763 43 E HN 0.463 nan 8.360 nan 0.000 0.491 44 K N -0.763 119.637 120.400 0.000 0.000 2.426 44 K HA 0.082 4.401 4.320 -0.001 0.000 0.193 44 K C 0.852 177.451 176.600 -0.002 0.000 1.028 44 K CA 0.537 56.823 56.287 -0.001 0.000 1.047 44 K CB 0.833 33.332 32.500 -0.003 0.000 0.821 44 K HN 0.211 nan 8.250 nan 0.000 0.513 45 G N 0.581 109.380 108.800 -0.001 0.000 2.143 45 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.175 45 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.175 45 G C 0.324 175.222 174.900 -0.004 0.000 1.004 45 G CA -0.223 44.876 45.100 -0.002 0.000 0.671 45 G HN 0.654 nan 8.290 nan 0.000 0.512 46 G N -2.198 106.598 108.800 -0.006 0.000 2.352 46 G HA2 0.296 4.255 3.960 -0.001 0.000 0.324 46 G HA3 0.296 4.255 3.960 -0.001 0.000 0.324 46 G C 0.625 175.516 174.900 -0.015 0.000 1.249 46 G CA 0.903 45.996 45.100 -0.011 0.000 1.053 46 G HN 1.753 nan 8.290 nan 0.000 0.492 47 V N -2.461 117.440 119.914 -0.021 0.000 3.271 47 V HA 0.630 4.749 4.120 -0.001 0.000 0.327 47 V C 1.617 177.700 176.094 -0.019 0.000 1.389 47 V CA 1.263 63.549 62.300 -0.023 0.000 1.156 47 V CB -0.168 31.634 31.823 -0.035 0.000 1.103 47 V HN 2.992 nan 8.190 nan 0.000 0.453 48 G N 1.154 109.945 108.800 -0.015 0.000 2.144 48 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.218 48 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.218 48 G C 0.576 175.469 174.900 -0.012 0.000 0.988 48 G CA 0.399 45.492 45.100 -0.012 0.000 0.659 48 G HN 0.608 nan 8.290 nan 0.000 0.522 49 K N 0.109 120.501 120.400 -0.014 0.000 2.374 49 K HA 0.508 4.828 4.320 -0.001 0.000 0.202 49 K C 1.084 177.677 176.600 -0.010 0.000 1.040 49 K CA 0.943 57.222 56.287 -0.013 0.000 1.085 49 K CB 0.325 32.814 32.500 -0.019 0.000 0.873 49 K HN 1.665 nan 8.250 nan 0.000 0.539 50 G N 0.643 109.438 108.800 -0.009 0.000 2.408 50 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.682 50 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.682 50 G C -1.829 173.068 174.900 -0.006 0.000 1.303 50 G CA -0.753 44.343 45.100 -0.006 0.000 0.966 50 G HN 0.144 nan 8.290 nan 0.000 0.560 51 D N 0.806 121.204 120.400 -0.003 0.000 2.338 51 D HA 0.377 5.016 4.640 -0.001 0.000 0.255 51 D C -0.968 175.332 176.300 -0.000 0.000 1.237 51 D CA -1.429 52.570 54.000 -0.001 0.000 0.883 51 D CB 1.605 42.405 40.800 -0.000 0.000 1.087 51 D HN -0.020 nan 8.370 nan 0.000 0.485 52 P HA -0.108 nan 4.420 nan 0.000 0.215 52 P C 1.732 179.036 177.300 0.007 0.000 1.157 52 P CA 0.860 63.962 63.100 0.003 0.000 0.868 52 P CB 0.316 32.017 31.700 0.003 0.000 0.788 53 L N -1.264 119.964 121.223 0.007 0.000 2.017 53 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 53 L C 2.381 179.253 176.870 0.004 0.000 1.073 53 L CA 1.395 56.239 54.840 0.007 0.000 0.745 53 L CB -1.278 40.786 42.059 0.008 0.000 0.894 53 L HN -0.126 nan 8.230 nan 0.000 0.432 54 V N -0.621 119.295 119.914 0.003 0.000 2.261 54 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 54 V C 2.459 178.554 176.094 0.001 0.000 1.047 54 V CA 1.586 63.886 62.300 0.001 0.000 1.015 54 V CB -0.420 31.404 31.823 0.001 0.000 0.642 54 V HN 0.192 nan 8.190 nan 0.000 0.446 55 V N 0.537 120.452 119.914 0.002 0.000 2.343 55 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 55 V C 2.761 178.857 176.094 0.004 0.000 1.051 55 V CA 2.034 64.335 62.300 0.003 0.000 1.036 55 V CB -1.289 30.536 31.823 0.003 0.000 0.654 55 V HN 0.555 nan 8.190 nan 0.000 0.451 56 A N -0.887 121.937 122.820 0.006 0.000 1.940 56 A HA -0.297 4.022 4.320 -0.001 0.000 0.219 56 A C 2.277 179.862 177.584 0.001 0.000 1.176 56 A CA 2.062 54.103 52.037 0.007 0.000 0.631 56 A CB -0.529 18.477 19.000 0.011 0.000 0.814 56 A HN 0.553 nan 8.150 nan 0.000 0.446 57 Q N -0.412 119.387 119.800 -0.002 0.000 2.046 57 Q HA -0.104 4.235 4.340 -0.001 0.000 0.200 57 Q C 2.093 178.090 176.000 -0.005 0.000 0.975 57 Q CA 1.444 57.244 55.803 -0.005 0.000 0.836 57 Q CB -0.222 28.514 28.738 -0.005 0.000 0.896 57 Q HN 0.686 nan 8.270 nan 0.000 0.428 58 L N 0.291 121.513 121.223 -0.003 0.000 2.191 58 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 58 L C 2.405 179.274 176.870 -0.002 0.000 1.103 58 L CA 0.926 55.764 54.840 -0.003 0.000 0.769 58 L CB -0.375 41.683 42.059 -0.002 0.000 0.908 58 L HN 0.225 nan 8.230 nan 0.000 0.438 59 A N -0.323 122.497 122.820 -0.001 0.000 1.969 59 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 59 A C 2.323 179.905 177.584 -0.003 0.000 1.169 59 A CA 1.433 53.471 52.037 0.001 0.000 0.635 59 A CB -0.949 18.054 19.000 0.005 0.000 0.810 59 A HN 0.449 nan 8.150 nan 0.000 0.445 60 G N 0.245 109.042 108.800 -0.005 0.000 2.402 60 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.216 60 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.216 60 G C 1.511 176.405 174.900 -0.010 0.000 1.162 60 G CA 1.093 46.187 45.100 -0.010 0.000 0.777 60 G HN 0.469 nan 8.290 nan 0.000 0.539 61 I N 0.507 121.072 120.570 -0.009 0.000 2.142 61 I HA -0.167 4.003 4.170 -0.001 0.000 0.240 61 I C 2.745 178.857 176.117 -0.008 0.000 1.078 61 I CA 0.836 62.131 61.300 -0.009 0.000 1.343 61 I CB -0.360 37.636 38.000 -0.008 0.000 1.046 61 I HN 0.109 nan 8.210 nan 0.000 0.405 62 L N 0.674 121.893 121.223 -0.006 0.000 2.043 62 L HA -0.253 4.087 4.340 -0.001 0.000 0.212 62 L C 2.865 179.732 176.870 -0.006 0.000 1.075 62 L CA 1.545 56.382 54.840 -0.005 0.000 0.752 62 L CB -0.897 41.160 42.059 -0.003 0.000 0.891 62 L HN 0.278 nan 8.230 nan 0.000 0.432 63 A N 0.053 122.869 122.820 -0.006 0.000 1.902 63 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 63 A C 2.551 180.130 177.584 -0.009 0.000 1.181 63 A CA 1.768 53.801 52.037 -0.007 0.000 0.623 63 A CB -0.793 18.202 19.000 -0.007 0.000 0.818 63 A HN 0.408 nan 8.150 nan 0.000 0.443 64 A N -0.394 122.420 122.820 -0.010 0.000 1.978 64 A HA -0.167 4.152 4.320 -0.001 0.000 0.220 64 A C 2.046 179.624 177.584 -0.009 0.000 1.170 64 A CA 1.891 53.921 52.037 -0.011 0.000 0.636 64 A CB -0.368 18.624 19.000 -0.013 0.000 0.810 64 A HN 0.562 nan 8.150 nan 0.000 0.448 65 K N -0.595 119.800 120.400 -0.008 0.000 2.365 65 K HA 0.053 4.373 4.320 -0.001 0.000 0.197 65 K C 1.063 177.660 176.600 -0.005 0.000 1.042 65 K CA 0.729 57.012 56.287 -0.006 0.000 0.987 65 K CB 0.115 32.611 32.500 -0.007 0.000 0.779 65 K HN 0.337 nan 8.250 nan 0.000 0.484 66 K N 0.114 120.511 120.400 -0.006 0.000 2.397 66 K HA 0.102 4.422 4.320 -0.001 0.000 0.202 66 K C 0.958 177.555 176.600 -0.006 0.000 1.022 66 K CA 0.171 56.455 56.287 -0.005 0.000 1.141 66 K CB 0.710 33.207 32.500 -0.005 0.000 0.857 66 K HN 0.010 nan 8.250 nan 0.000 0.514 67 T N 1.503 116.053 114.554 -0.006 0.000 2.684 67 T HA -0.190 4.160 4.350 -0.001 0.000 0.267 67 T C 2.043 176.741 174.700 -0.004 0.000 1.036 67 T CA 1.644 63.740 62.100 -0.006 0.000 1.148 67 T CB -0.132 68.733 68.868 -0.005 0.000 0.863 67 T HN 0.343 nan 8.240 nan 0.000 0.436 68 A N 1.022 123.841 122.820 -0.000 0.000 2.076 68 A HA -0.151 4.169 4.320 -0.001 0.000 0.220 68 A C 1.991 179.569 177.584 -0.010 0.000 1.160 68 A CA 1.921 53.957 52.037 -0.002 0.000 0.653 68 A CB -0.635 18.366 19.000 0.002 0.000 0.801 68 A HN 0.483 nan 8.150 nan 0.000 0.455 69 D N -0.799 119.596 120.400 -0.009 0.000 2.162 69 D HA 0.051 4.690 4.640 -0.001 0.000 0.205 69 D C 1.910 178.204 176.300 -0.011 0.000 0.964 69 D CA 0.729 54.722 54.000 -0.011 0.000 0.847 69 D CB 0.016 40.811 40.800 -0.008 0.000 0.988 69 D HN 0.417 nan 8.370 nan 0.000 0.480 70 L N 0.221 121.438 121.223 -0.010 0.000 2.127 70 L HA 0.074 4.414 4.340 -0.001 0.000 0.203 70 L C 0.283 177.145 176.870 -0.012 0.000 1.080 70 L CA 0.353 55.187 54.840 -0.011 0.000 0.768 70 L CB -0.017 42.036 42.059 -0.010 0.000 0.924 70 L HN 0.041 nan 8.230 nan 0.000 0.444 71 I N 0.491 121.054 120.570 -0.012 0.000 2.297 71 I HA 0.184 4.354 4.170 -0.001 0.000 0.291 71 I C -1.413 174.694 176.117 -0.017 0.000 1.033 71 I CA -2.501 58.792 61.300 -0.013 0.000 1.253 71 I CB 0.387 38.381 38.000 -0.010 0.000 1.396 71 I HN -0.206 nan 8.210 nan 0.000 0.476 72 P HA -0.163 nan 4.420 nan 0.000 0.216 72 P C 1.528 178.803 177.300 -0.041 0.000 1.167 72 P CA 1.639 64.722 63.100 -0.028 0.000 0.914 72 P CB 0.298 31.983 31.700 -0.024 0.000 0.793 73 L N -2.557 118.644 121.223 -0.037 0.000 2.592 73 L HA 0.106 4.446 4.340 -0.001 0.000 0.227 73 L C 1.160 177.993 176.870 -0.063 0.000 1.127 73 L CA -0.454 54.351 54.840 -0.057 0.000 0.884 73 L CB -0.561 41.478 42.059 -0.033 0.000 1.065 73 L HN 0.052 nan 8.230 nan 0.000 0.457 74 C N 0.775 120.062 119.300 -0.021 0.000 2.679 74 C HA 0.089 4.548 4.460 -0.001 0.000 0.417 74 C C 0.828 175.825 174.990 0.011 0.000 1.302 74 C CA -0.307 58.735 59.018 0.040 0.000 1.973 74 C CB -0.400 27.355 27.740 0.026 0.000 2.715 74 C HN 0.326 nan 8.230 nan 0.000 0.628 75 H N 3.932 122.991 119.070 -0.018 0.000 2.582 75 H HA 0.329 4.884 4.556 -0.001 0.000 0.345 75 H C -2.107 173.213 175.328 -0.014 0.000 1.104 75 H CA -1.280 54.760 56.048 -0.015 0.000 1.390 75 H CB 0.122 29.876 29.762 -0.013 0.000 1.461 75 H HN 0.483 nan 8.280 nan 0.000 0.551 76 P HA 0.117 nan 4.420 nan 0.000 0.273 76 P C -0.733 176.600 177.300 0.054 0.000 1.319 76 P CA 0.055 63.181 63.100 0.044 0.000 0.885 76 P CB 0.229 31.939 31.700 0.018 0.000 1.015 77 L N 6.165 127.412 121.223 0.041 0.000 2.322 77 L HA 0.506 4.845 4.340 -0.001 0.000 0.281 77 L C -1.893 174.983 176.870 0.011 0.000 1.014 77 L CA -2.199 52.657 54.840 0.027 0.000 0.815 77 L CB 1.945 44.015 42.059 0.019 0.000 1.247 77 L HN 0.186 nan 8.230 nan 0.000 0.421 78 P HA 0.261 nan 4.420 nan 0.000 0.282 78 P C -0.854 176.441 177.300 -0.010 0.000 1.274 78 P CA -0.316 62.783 63.100 -0.002 0.000 0.770 78 P CB 0.972 32.671 31.700 -0.002 0.000 0.867 79 L N 3.071 124.286 121.223 -0.013 0.000 2.349 79 L HA 0.216 4.556 4.340 -0.001 0.000 0.275 79 L C 1.887 178.739 176.870 -0.030 0.000 1.115 79 L CA -0.202 54.625 54.840 -0.020 0.000 0.820 79 L CB 0.762 42.810 42.059 -0.018 0.000 1.135 79 L HN 0.456 nan 8.230 nan 0.000 0.445 80 T N -2.162 112.366 114.554 -0.044 0.000 3.044 80 T HA 0.322 4.671 4.350 -0.001 0.000 0.250 80 T C 0.583 175.250 174.700 -0.055 0.000 1.081 80 T CA 0.205 62.268 62.100 -0.061 0.000 1.040 80 T CB 0.373 69.180 68.868 -0.101 0.000 0.962 80 T HN 0.751 nan 8.240 nan 0.000 0.506 81 G N 0.161 108.936 108.800 -0.042 0.000 2.716 81 G HA2 0.502 4.462 3.960 -0.001 0.000 0.299 81 G HA3 0.502 4.462 3.960 -0.001 0.000 0.299 81 G C -1.956 172.930 174.900 -0.022 0.000 1.450 81 G CA -0.607 44.474 45.100 -0.033 0.000 0.968 81 G HN 0.268 nan 8.290 nan 0.000 0.566 82 V N 1.294 121.197 119.914 -0.017 0.000 2.525 82 V HA 0.609 4.729 4.120 -0.001 0.000 0.299 82 V C -0.465 175.624 176.094 -0.010 0.000 1.034 82 V CA -0.764 61.528 62.300 -0.013 0.000 0.863 82 V CB 1.747 33.562 31.823 -0.013 0.000 0.999 82 V HN 0.798 nan 8.190 nan 0.000 0.423 83 E N 3.144 123.340 120.200 -0.007 0.000 2.224 83 E HA 0.748 5.097 4.350 -0.001 0.000 0.265 83 E C -1.480 175.117 176.600 -0.006 0.000 0.878 83 E CA -0.548 55.850 56.400 -0.005 0.000 0.759 83 E CB 2.791 32.491 29.700 0.001 0.000 1.164 83 E HN 0.464 nan 8.360 nan 0.000 0.414 84 V N 2.728 122.637 119.914 -0.009 0.000 2.789 84 V HA 0.548 4.667 4.120 -0.001 0.000 0.311 84 V C -0.541 175.545 176.094 -0.013 0.000 1.073 84 V CA -0.902 61.390 62.300 -0.014 0.000 0.921 84 V CB 2.125 33.939 31.823 -0.015 0.000 1.009 84 V HN 0.596 nan 8.190 nan 0.000 0.426 85 R N 2.698 123.186 120.500 -0.020 0.000 2.483 85 R HA 0.736 5.076 4.340 -0.001 0.000 0.303 85 R C -2.245 174.038 176.300 -0.027 0.000 0.987 85 R CA -0.353 55.736 56.100 -0.018 0.000 0.881 85 R CB 2.026 32.318 30.300 -0.014 0.000 1.177 85 R HN 0.535 nan 8.270 nan 0.000 0.451 86 V N 5.394 125.298 119.914 -0.017 0.000 2.325 86 V HA 0.273 4.392 4.120 -0.001 0.000 0.280 86 V C -0.501 175.592 176.094 -0.002 0.000 1.016 86 V CA -0.601 61.689 62.300 -0.016 0.000 0.818 86 V CB 1.117 32.934 31.823 -0.010 0.000 1.019 86 V HN 0.859 nan 8.190 nan 0.000 0.434 87 E N 4.459 124.661 120.200 0.002 0.000 2.299 87 E HA 0.766 5.116 4.350 -0.001 0.000 0.265 87 E C -1.136 175.484 176.600 0.033 0.000 0.911 87 E CA -1.193 55.218 56.400 0.018 0.000 0.789 87 E CB 2.634 32.347 29.700 0.021 0.000 1.246 87 E HN 0.343 nan 8.360 nan 0.000 0.427 88 L N 2.022 123.265 121.223 0.034 0.000 2.264 88 L HA 0.343 4.682 4.340 -0.001 0.000 0.289 88 L C -1.355 175.544 176.870 0.048 0.000 1.044 88 L CA -0.482 54.383 54.840 0.042 0.000 0.807 88 L CB 0.831 42.908 42.059 0.031 0.000 1.192 88 L HN 0.607 nan 8.230 nan 0.000 0.425 89 L N 6.585 127.846 121.223 0.064 0.000 2.321 89 L HA 0.355 4.694 4.340 -0.001 0.000 0.272 89 L C 1.332 178.229 176.870 0.045 0.000 1.050 89 L CA -0.403 54.474 54.840 0.061 0.000 0.893 89 L CB 0.632 42.745 42.059 0.090 0.000 1.272 89 L HN 0.756 nan 8.230 nan 0.000 0.435 90 K N 1.923 122.343 120.400 0.033 0.000 2.001 90 K HA -0.240 4.080 4.320 -0.001 0.000 0.214 90 K C 2.033 178.645 176.600 0.020 0.000 1.050 90 K CA 1.955 58.257 56.287 0.025 0.000 0.934 90 K CB 0.040 32.551 32.500 0.019 0.000 0.718 90 K HN 0.743 nan 8.250 nan 0.000 0.443 91 A N 1.512 124.342 122.820 0.017 0.000 1.892 91 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 91 A C 1.790 179.379 177.584 0.007 0.000 1.188 91 A CA 1.939 53.982 52.037 0.010 0.000 0.631 91 A CB -0.506 18.499 19.000 0.007 0.000 0.822 91 A HN 0.444 nan 8.150 nan 0.000 0.447 92 E N -0.760 119.445 120.200 0.008 0.000 2.427 92 E HA -0.003 4.347 4.350 -0.001 0.000 0.196 92 E C -0.331 176.273 176.600 0.007 0.000 1.028 92 E CA 0.327 56.725 56.400 -0.003 0.000 0.864 92 E CB -0.084 29.607 29.700 -0.015 0.000 0.813 92 E HN 0.544 nan 8.360 nan 0.000 0.514 93 K N 0.610 121.023 120.400 0.022 0.000 3.162 93 K HA -0.201 4.118 4.320 -0.001 0.000 0.268 93 K C -0.597 176.030 176.600 0.046 0.000 1.062 93 K CA 0.443 56.747 56.287 0.029 0.000 0.769 93 K CB -1.155 31.357 32.500 0.021 0.000 1.274 93 K HN 0.111 nan 8.250 nan 0.000 0.478 94 R N -0.369 120.171 120.500 0.067 0.000 2.771 94 R HA 0.585 4.925 4.340 -0.001 0.000 0.274 94 R C -0.809 175.574 176.300 0.138 0.000 0.987 94 R CA -1.038 55.132 56.100 0.116 0.000 0.908 94 R CB 2.317 32.699 30.300 0.138 0.000 1.213 94 R HN -0.051 nan 8.270 nan 0.000 0.468 95 V N 2.254 122.263 119.914 0.158 0.000 2.409 95 V HA 0.432 4.552 4.120 -0.001 0.000 0.291 95 V C -0.162 176.002 176.094 0.117 0.000 1.020 95 V CA -0.686 61.681 62.300 0.112 0.000 0.848 95 V CB 1.568 33.435 31.823 0.074 0.000 0.990 95 V HN 0.570 nan 8.190 nan 0.000 0.430 96 R N 4.548 125.088 120.500 0.067 0.000 2.474 96 R HA 0.762 5.102 4.340 -0.001 0.000 0.295 96 R C -1.300 174.906 176.300 -0.157 0.000 0.980 96 R CA -0.558 55.474 56.100 -0.114 0.000 0.934 96 R CB 1.247 31.537 30.300 -0.018 0.000 1.101 96 R HN 0.689 nan 8.270 nan 0.000 0.469 97 I N 2.528 122.933 120.570 -0.275 0.000 2.499 97 I HA 0.309 4.478 4.170 -0.001 0.000 0.288 97 I C -0.644 175.361 176.117 -0.187 0.000 1.048 97 I CA -0.549 60.650 61.300 -0.169 0.000 1.062 97 I CB 2.098 40.023 38.000 -0.124 0.000 1.238 97 I HN 0.578 nan 8.210 nan 0.000 0.426 98 E N 5.045 125.179 120.200 -0.110 0.000 2.248 98 E HA 0.815 5.164 4.350 -0.001 0.000 0.267 98 E C -1.581 174.994 176.600 -0.041 0.000 0.877 98 E CA -0.799 55.555 56.400 -0.077 0.000 0.759 98 E CB 2.289 31.959 29.700 -0.050 0.000 1.182 98 E HN 0.731 nan 8.360 nan 0.000 0.418 99 A N 2.970 125.773 122.820 -0.027 0.000 2.398 99 A HA 0.594 4.913 4.320 -0.001 0.000 0.301 99 A C -0.949 176.637 177.584 0.003 0.000 1.041 99 A CA -0.575 51.454 52.037 -0.014 0.000 0.711 99 A CB 2.078 21.065 19.000 -0.022 0.000 1.240 99 A HN 0.475 nan 8.150 nan 0.000 0.420 100 T N 2.099 116.658 114.554 0.008 0.000 2.815 100 T HA 0.528 4.877 4.350 -0.001 0.000 0.289 100 T C -0.584 174.120 174.700 0.006 0.000 1.000 100 T CA -0.218 61.893 62.100 0.019 0.000 0.958 100 T CB 0.955 69.845 68.868 0.035 0.000 0.944 100 T HN 0.503 nan 8.240 nan 0.000 0.442 101 V N 3.927 123.840 119.914 -0.002 0.000 2.547 101 V HA 0.653 4.772 4.120 -0.001 0.000 0.299 101 V C -0.151 175.936 176.094 -0.012 0.000 1.040 101 V CA -0.887 61.407 62.300 -0.011 0.000 0.913 101 V CB 1.994 33.806 31.823 -0.017 0.000 0.992 101 V HN 0.586 nan 8.190 nan 0.000 0.449 102 K N 1.304 121.692 120.400 -0.020 0.000 2.328 102 K HA 0.871 5.191 4.320 -0.001 0.000 0.246 102 K C -0.496 176.081 176.600 -0.040 0.000 0.955 102 K CA -0.367 55.903 56.287 -0.029 0.000 0.817 102 K CB 2.143 34.616 32.500 -0.045 0.000 1.208 102 K HN 0.873 nan 8.250 nan 0.000 0.432 103 T N 0.379 114.908 114.554 -0.043 0.000 2.700 103 T HA 0.414 4.764 4.350 -0.001 0.000 0.307 103 T C -1.884 172.802 174.700 -0.024 0.000 1.580 103 T CA -0.785 61.291 62.100 -0.040 0.000 0.992 103 T CB 0.715 69.572 68.868 -0.017 0.000 1.577 103 T HN 0.406 nan 8.240 nan 0.000 0.496 104 K N 1.536 121.933 120.400 -0.005 0.000 2.575 104 K HA 0.745 5.064 4.320 -0.001 0.000 0.236 104 K C -0.804 175.830 176.600 0.057 0.000 0.976 104 K CA -0.593 55.734 56.287 0.066 0.000 0.985 104 K CB 1.319 33.844 32.500 0.042 0.000 1.198 104 K HN 0.729 nan 8.250 nan 0.000 0.464 105 A N 1.850 124.705 122.820 0.058 0.000 2.515 105 A HA 0.398 4.718 4.320 -0.001 0.000 0.299 105 A C -0.551 177.034 177.584 0.002 0.000 1.179 105 A CA -0.622 51.428 52.037 0.022 0.000 0.656 105 A CB 0.735 19.734 19.000 -0.001 0.000 1.306 105 A HN 0.455 nan 8.150 nan 0.000 0.459 106 E N -0.287 119.895 120.200 -0.030 0.000 2.447 106 E HA 0.229 4.578 4.350 -0.001 0.000 0.195 106 E C 0.337 176.874 176.600 -0.106 0.000 1.028 106 E CA 1.032 57.399 56.400 -0.055 0.000 0.876 106 E CB 0.602 30.269 29.700 -0.054 0.000 0.885 106 E HN 0.460 nan 8.360 nan 0.000 0.500 107 T N -0.720 113.757 114.554 -0.129 0.000 2.906 107 T HA 0.630 4.979 4.350 -0.001 0.000 0.295 107 T C 0.058 174.694 174.700 -0.108 0.000 1.075 107 T CA -0.546 61.449 62.100 -0.175 0.000 1.005 107 T CB 1.318 69.971 68.868 -0.358 0.000 1.136 107 T HN 0.122 nan 8.240 nan 0.000 0.498 108 G N 0.171 108.909 108.800 -0.103 0.000 2.599 108 G HA2 0.456 4.415 3.960 -0.001 0.000 0.264 108 G HA3 0.456 4.415 3.960 -0.001 0.000 0.264 108 G C 0.565 175.423 174.900 -0.069 0.000 1.200 108 G CA -0.069 44.984 45.100 -0.079 0.000 0.896 108 G HN 1.072 nan 8.290 nan 0.000 0.536 109 V N -1.852 118.024 119.914 -0.064 0.000 2.915 109 V HA 0.330 4.450 4.120 -0.001 0.000 0.364 109 V C 0.864 176.921 176.094 -0.062 0.000 1.354 109 V CA -0.202 62.066 62.300 -0.052 0.000 1.213 109 V CB 0.048 31.849 31.823 -0.037 0.000 1.268 109 V HN 0.553 nan 8.190 nan 0.000 0.557 110 E N 0.344 120.492 120.200 -0.086 0.000 2.204 110 E HA -0.064 4.286 4.350 -0.001 0.000 0.194 110 E C 1.871 178.427 176.600 -0.073 0.000 0.989 110 E CA 1.305 57.645 56.400 -0.100 0.000 0.824 110 E CB -0.255 29.351 29.700 -0.155 0.000 0.756 110 E HN 0.442 nan 8.360 nan 0.000 0.477 111 M N 0.417 119.982 119.600 -0.059 0.000 2.132 111 M HA -0.084 4.396 4.480 -0.001 0.000 0.263 111 M C 1.743 178.025 176.300 -0.031 0.000 1.065 111 M CA 1.483 56.759 55.300 -0.041 0.000 1.122 111 M CB -0.699 31.886 32.600 -0.026 0.000 1.365 111 M HN -0.010 nan 8.290 nan 0.000 0.411 112 E N 0.515 120.698 120.200 -0.028 0.000 2.077 112 E HA -0.049 4.301 4.350 -0.001 0.000 0.193 112 E C 2.135 178.721 176.600 -0.024 0.000 0.989 112 E CA 1.633 58.020 56.400 -0.022 0.000 0.800 112 E CB -0.546 29.142 29.700 -0.019 0.000 0.746 112 E HN 0.485 nan 8.360 nan 0.000 0.452 113 A N 0.624 123.427 122.820 -0.029 0.000 1.873 113 A HA -0.164 4.156 4.320 -0.001 0.000 0.215 113 A C 2.114 179.681 177.584 -0.028 0.000 1.186 113 A CA 1.472 53.493 52.037 -0.026 0.000 0.616 113 A CB -0.361 18.624 19.000 -0.025 0.000 0.823 113 A HN 0.119 nan 8.150 nan 0.000 0.442 114 M N -0.405 119.175 119.600 -0.033 0.000 2.117 114 M HA -0.110 4.370 4.480 -0.001 0.000 0.262 114 M C 2.241 178.524 176.300 -0.028 0.000 1.065 114 M CA 2.035 57.316 55.300 -0.032 0.000 1.114 114 M CB -1.842 30.734 32.600 -0.040 0.000 1.361 114 M HN 0.446 nan 8.290 nan 0.000 0.408 115 T N 1.145 115.683 114.554 -0.026 0.000 2.708 115 T HA -0.066 4.284 4.350 -0.001 0.000 0.266 115 T C 1.882 176.571 174.700 -0.020 0.000 1.037 115 T CA 1.665 63.752 62.100 -0.021 0.000 1.146 115 T CB -0.333 68.524 68.868 -0.018 0.000 0.865 115 T HN 0.487 nan 8.240 nan 0.000 0.435 116 A N 0.627 123.435 122.820 -0.020 0.000 1.917 116 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 116 A C 2.725 180.295 177.584 -0.024 0.000 1.182 116 A CA 1.817 53.843 52.037 -0.019 0.000 0.633 116 A CB -1.402 17.586 19.000 -0.019 0.000 0.819 116 A HN 0.643 nan 8.150 nan 0.000 0.448 117 C N -1.259 118.022 119.300 -0.031 0.000 2.432 117 C HA 0.049 4.509 4.460 -0.001 0.000 0.277 117 C C 3.343 178.313 174.990 -0.034 0.000 1.249 117 C CA 0.788 59.780 59.018 -0.043 0.000 1.725 117 C CB -1.427 26.279 27.740 -0.058 0.000 2.028 117 C HN 0.721 nan 8.230 nan 0.000 0.477 118 A N 0.439 123.243 122.820 -0.026 0.000 1.873 118 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 118 A C 2.272 179.848 177.584 -0.012 0.000 1.193 118 A CA 2.519 54.545 52.037 -0.020 0.000 0.629 118 A CB -0.939 18.049 19.000 -0.019 0.000 0.826 118 A HN 0.376 nan 8.150 nan 0.000 0.447 119 V N -0.228 119.680 119.914 -0.010 0.000 2.407 119 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 119 V C 2.987 179.084 176.094 0.005 0.000 1.055 119 V CA 1.882 64.181 62.300 -0.001 0.000 1.049 119 V CB -1.245 30.576 31.823 -0.003 0.000 0.662 119 V HN 0.638 nan 8.190 nan 0.000 0.455 120 A N -0.083 122.735 122.820 -0.003 0.000 1.930 120 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 120 A C 2.411 180.002 177.584 0.011 0.000 1.175 120 A CA 1.825 53.862 52.037 -0.000 0.000 0.627 120 A CB -0.600 18.392 19.000 -0.014 0.000 0.815 120 A HN 0.539 nan 8.150 nan 0.000 0.443 121 A N -0.101 122.723 122.820 0.007 0.000 1.855 121 A HA -0.015 4.305 4.320 -0.001 0.000 0.215 121 A C 2.129 179.749 177.584 0.060 0.000 1.191 121 A CA 1.396 53.448 52.037 0.025 0.000 0.613 121 A CB -0.706 18.299 19.000 0.008 0.000 0.829 121 A HN 0.439 nan 8.150 nan 0.000 0.442 122 L N -0.368 120.881 121.223 0.042 0.000 2.081 122 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 122 L C 2.781 179.725 176.870 0.122 0.000 1.080 122 L CA 1.870 56.752 54.840 0.070 0.000 0.754 122 L CB -0.736 41.343 42.059 0.032 0.000 0.893 122 L HN 0.396 nan 8.230 nan 0.000 0.433 123 T N -1.105 113.493 114.554 0.075 0.000 2.777 123 T HA -0.144 4.206 4.350 -0.001 0.000 0.266 123 T C 1.986 176.727 174.700 0.068 0.000 1.040 123 T CA 1.231 63.368 62.100 0.062 0.000 1.141 123 T CB -0.196 68.692 68.868 0.033 0.000 0.868 123 T HN 0.060 nan 8.240 nan 0.000 0.444 124 V N 0.679 120.636 119.914 0.072 0.000 2.332 124 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 124 V C 2.048 178.195 176.094 0.089 0.000 1.055 124 V CA 1.726 64.066 62.300 0.066 0.000 1.038 124 V CB -0.700 31.165 31.823 0.069 0.000 0.651 124 V HN 0.522 nan 8.190 nan 0.000 0.450 125 Y N 1.254 121.559 120.300 0.009 0.000 2.224 125 Y HA -0.274 4.276 4.550 -0.000 0.000 0.289 125 Y C 2.285 178.189 175.900 0.007 0.000 1.146 125 Y CA 2.179 60.285 58.100 0.010 0.000 1.182 125 Y CB -0.350 38.116 38.460 0.011 0.000 0.983 125 Y HN 0.467 nan 8.280 nan 0.000 0.524 126 D N -0.812 119.618 120.400 0.051 0.000 2.144 126 D HA -0.163 4.477 4.640 -0.001 0.000 0.200 126 D C 1.679 177.936 176.300 -0.072 0.000 0.978 126 D CA 1.417 55.404 54.000 -0.022 0.000 0.833 126 D CB -0.029 40.799 40.800 0.046 0.000 0.961 126 D HN 0.231 nan 8.370 nan 0.000 0.470 127 M N -0.124 119.451 119.600 -0.042 0.000 2.618 127 M HA 0.145 4.624 4.480 -0.001 0.000 0.240 127 M C 0.860 177.122 176.300 -0.063 0.000 1.123 127 M CA 0.578 55.853 55.300 -0.041 0.000 1.060 127 M CB 0.210 32.801 32.600 -0.014 0.000 1.535 127 M HN 0.238 nan 8.290 nan 0.000 0.507 128 L N -0.709 120.445 121.223 -0.115 0.000 3.227 128 L HA 0.057 4.397 4.340 -0.001 0.000 0.287 128 L C 1.934 178.681 176.870 -0.205 0.000 1.161 128 L CA 0.028 54.794 54.840 -0.122 0.000 1.048 128 L CB 0.049 42.061 42.059 -0.078 0.000 1.541 128 L HN 0.232 nan 8.230 nan 0.000 0.590 129 K N 1.480 121.657 120.400 -0.372 0.000 2.286 129 K HA -0.118 4.202 4.320 -0.001 0.000 0.203 129 K C 1.720 178.188 176.600 -0.220 0.000 1.045 129 K CA 1.466 57.476 56.287 -0.461 0.000 0.935 129 K CB -0.273 31.793 32.500 -0.724 0.000 0.737 129 K HN 0.206 nan 8.250 nan 0.000 0.460 130 A N 1.246 123.976 122.820 -0.149 0.000 2.067 130 A HA 0.053 4.373 4.320 -0.001 0.000 0.219 130 A C 2.341 179.884 177.584 -0.068 0.000 1.158 130 A CA 1.435 53.420 52.037 -0.088 0.000 0.661 130 A CB -0.471 18.490 19.000 -0.064 0.000 0.801 130 A HN 0.531 nan 8.150 nan 0.000 0.452 131 A N -1.650 121.124 122.820 -0.076 0.000 1.911 131 A HA 0.422 4.742 4.320 -0.001 0.000 0.212 131 A C 0.968 178.526 177.584 -0.044 0.000 1.189 131 A CA 1.113 53.120 52.037 -0.050 0.000 0.639 131 A CB 0.110 19.084 19.000 -0.042 0.000 0.839 131 A HN 0.378 nan 8.150 nan 0.000 0.449 132 S N -0.935 114.726 115.700 -0.066 0.000 2.689 132 S HA 0.306 4.776 4.470 -0.001 0.000 0.274 132 S C -0.292 174.276 174.600 -0.053 0.000 1.176 132 S CA -0.647 57.531 58.200 -0.036 0.000 1.014 132 S CB 1.604 64.803 63.200 -0.003 0.000 1.071 132 S HN 0.380 nan 8.310 nan 0.000 0.478 133 K N 1.268 121.664 120.400 -0.007 0.000 2.487 133 K HA 0.107 4.426 4.320 -0.001 0.000 0.192 133 K C 1.601 178.317 176.600 0.193 0.000 1.027 133 K CA 0.253 56.579 56.287 0.064 0.000 1.054 133 K CB 0.138 32.675 32.500 0.063 0.000 0.824 133 K HN 0.664 nan 8.250 nan 0.000 0.510 134 G N 0.790 109.671 108.800 0.135 0.000 2.838 134 G HA2 0.049 4.008 3.960 -0.001 0.000 0.210 134 G HA3 0.049 4.008 3.960 -0.001 0.000 0.210 134 G C 0.449 175.445 174.900 0.161 0.000 1.153 134 G CA -0.371 44.806 45.100 0.128 0.000 0.778 134 G HN 0.079 nan 8.290 nan 0.000 0.539 135 L N 1.702 123.064 121.223 0.231 0.000 2.640 135 L HA 0.047 4.386 4.340 -0.001 0.000 0.280 135 L C -0.147 176.843 176.870 0.200 0.000 1.229 135 L CA -0.010 54.973 54.840 0.239 0.000 0.919 135 L CB 0.769 43.027 42.059 0.333 0.000 1.168 135 L HN -0.150 nan 8.230 nan 0.000 0.496 136 V N 5.758 125.737 119.914 0.107 0.000 2.398 136 V HA 0.348 4.467 4.120 -0.001 0.000 0.286 136 V C 0.342 176.461 176.094 0.042 0.000 1.026 136 V CA -0.507 61.817 62.300 0.040 0.000 0.868 136 V CB 1.788 33.630 31.823 0.033 0.000 0.982 136 V HN 0.458 nan 8.190 nan 0.000 0.443 137 I N 5.084 125.649 120.570 -0.008 0.000 2.352 137 I HA 0.367 4.537 4.170 -0.001 0.000 0.290 137 I C 0.525 176.664 176.117 0.037 0.000 1.036 137 I CA 0.439 61.749 61.300 0.017 0.000 1.336 137 I CB 1.054 39.035 38.000 -0.032 0.000 1.407 137 I HN 0.780 nan 8.210 nan 0.000 0.497 138 S N 5.015 120.769 115.700 0.091 0.000 2.634 138 S HA 0.396 4.865 4.470 -0.001 0.000 0.296 138 S C -0.349 174.351 174.600 0.166 0.000 1.104 138 S CA -0.786 57.473 58.200 0.100 0.000 0.920 138 S CB 2.007 65.258 63.200 0.085 0.000 1.111 138 S HN 0.599 nan 8.310 nan 0.000 0.493 139 Q N -0.113 119.768 119.800 0.135 0.000 2.439 139 Q HA -0.120 4.220 4.340 -0.001 0.000 0.325 139 Q C -0.700 175.402 176.000 0.169 0.000 1.372 139 Q CA 0.445 56.352 55.803 0.174 0.000 0.909 139 Q CB -1.959 26.929 28.738 0.250 0.000 1.167 139 Q HN 0.680 nan 8.270 nan 0.000 0.418 140 V N 1.900 121.867 119.914 0.089 0.000 2.446 140 V HA 0.269 4.389 4.120 -0.001 0.000 0.276 140 V C 0.989 177.115 176.094 0.054 0.000 1.030 140 V CA 0.593 62.920 62.300 0.045 0.000 1.033 140 V CB 0.567 32.399 31.823 0.014 0.000 0.993 140 V HN 0.444 nan 8.190 nan 0.000 0.477 141 R N 4.110 124.645 120.500 0.059 0.000 2.734 141 R HA 0.728 5.068 4.340 -0.001 0.000 0.271 141 R C -1.782 174.567 176.300 0.081 0.000 1.021 141 R CA -1.107 55.041 56.100 0.080 0.000 0.893 141 R CB 1.722 32.102 30.300 0.133 0.000 1.244 141 R HN 0.443 nan 8.270 nan 0.000 0.464 142 L N 1.785 123.066 121.223 0.096 0.000 2.312 142 L HA 0.337 4.676 4.340 -0.001 0.000 0.281 142 L C 0.067 177.141 176.870 0.341 0.000 1.070 142 L CA -0.279 54.631 54.840 0.118 0.000 0.805 142 L CB 1.273 43.289 42.059 -0.073 0.000 1.174 142 L HN 0.827 nan 8.230 nan 0.000 0.434 143 L N 3.411 124.828 121.223 0.324 0.000 2.445 143 L HA 0.266 4.606 4.340 -0.001 0.000 0.207 143 L C 0.186 177.337 176.870 0.469 0.000 1.053 143 L CA -0.093 54.953 54.840 0.344 0.000 0.841 143 L CB 0.089 42.270 42.059 0.204 0.000 1.074 143 L HN 0.649 nan 8.230 nan 0.000 0.479 144 H N 0.225 119.494 119.070 0.332 0.000 3.038 144 H HA 0.361 4.917 4.556 -0.001 0.000 0.362 144 H C -1.762 173.728 175.328 0.271 0.000 1.167 144 H CA -0.676 55.568 56.048 0.326 0.000 1.197 144 H CB 2.656 32.512 29.762 0.157 0.000 1.840 144 H HN -0.134 nan 8.280 nan 0.000 0.540 145 K N 3.624 123.876 120.400 -0.247 0.000 2.501 145 K HA 0.721 5.041 4.320 -0.001 0.000 0.252 145 K C -2.233 174.207 176.600 -0.266 0.000 0.934 145 K CA -0.569 55.530 56.287 -0.313 0.000 0.797 145 K CB 2.207 34.645 32.500 -0.103 0.000 1.270 145 K HN 0.638 nan 8.250 nan 0.000 0.431 146 A N 2.174 124.860 122.820 -0.223 0.000 2.574 146 A HA 0.875 5.195 4.320 -0.001 0.000 0.297 146 A C -0.432 177.162 177.584 0.015 0.000 1.062 146 A CA -0.174 51.857 52.037 -0.010 0.000 0.686 146 A CB 1.549 20.630 19.000 0.136 0.000 1.285 146 A HN 1.242 nan 8.150 nan 0.000 0.403 147 G N -0.447 108.377 108.800 0.040 0.000 2.423 147 G HA2 0.603 4.562 3.960 -0.001 0.000 0.684 147 G HA3 0.603 4.562 3.960 -0.001 0.000 0.684 147 G C 0.863 175.769 174.900 0.010 0.000 1.309 147 G CA 0.829 45.948 45.100 0.032 0.000 0.950 147 G HN 2.975 nan 8.290 nan 0.000 0.587 148 G N -0.118 108.682 108.800 0.000 0.000 2.609 148 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.288 148 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.288 148 G C 0.987 175.881 174.900 -0.010 0.000 1.211 148 G CA 1.516 46.609 45.100 -0.012 0.000 0.963 148 G HN 1.546 nan 8.290 nan 0.000 0.541 149 K N -0.100 120.297 120.400 -0.006 0.000 2.485 149 K HA 0.230 4.550 4.320 -0.001 0.000 0.200 149 K C 2.668 179.275 176.600 0.013 0.000 1.352 149 K CA 0.839 57.125 56.287 -0.001 0.000 0.953 149 K CB 0.318 32.815 32.500 -0.006 0.000 1.387 149 K HN 0.537 nan 8.250 nan 0.000 0.512 150 S N 0.911 116.621 115.700 0.017 0.000 2.537 150 S HA 0.050 4.520 4.470 -0.001 0.000 0.240 150 S C 1.150 175.788 174.600 0.063 0.000 0.981 150 S CA 0.504 58.727 58.200 0.039 0.000 0.948 150 S CB -0.598 62.625 63.200 0.037 0.000 0.759 150 S HN 0.498 nan 8.310 nan 0.000 0.531 151 G N 1.142 109.975 108.800 0.054 0.000 2.741 151 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.222 151 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.222 151 G C -0.589 174.379 174.900 0.113 0.000 1.364 151 G CA -0.318 44.824 45.100 0.070 0.000 0.866 151 G HN 0.441 nan 8.290 nan 0.000 0.555 152 E N -1.392 118.889 120.200 0.136 0.000 2.428 152 E HA 0.364 4.714 4.350 -0.001 0.000 0.257 152 E C -0.477 176.288 176.600 0.276 0.000 1.197 152 E CA 0.753 57.280 56.400 0.213 0.000 0.974 152 E CB 0.930 30.758 29.700 0.214 0.000 0.976 152 E HN 0.619 nan 8.360 nan 0.000 0.463 153 W N 0.437 121.811 121.300 0.122 0.000 3.425 153 W HA 0.291 4.951 4.660 -0.000 0.000 0.318 153 W C -1.237 175.377 176.519 0.157 0.000 1.201 153 W CA -0.473 56.925 57.345 0.089 0.000 1.212 153 W CB 1.075 30.553 29.460 0.031 0.000 1.355 153 W HN 0.260 nan 8.180 nan 0.000 0.515 154 R N 3.719 123.840 120.500 -0.631 0.000 2.808 154 R HA 0.495 4.834 4.340 -0.001 0.000 0.272 154 R C -0.612 175.047 176.300 -1.069 0.000 0.995 154 R CA -1.306 54.482 56.100 -0.519 0.000 0.917 154 R CB 2.515 32.663 30.300 -0.255 0.000 1.217 154 R HN 0.699 nan 8.270 nan 0.000 0.471 155 R N 0.926 121.087 120.500 -0.566 0.000 2.546 155 R HA 0.173 4.512 4.340 -0.001 0.000 0.266 155 R C -0.049 176.104 176.300 -0.245 0.000 1.086 155 R CA -0.330 55.524 56.100 -0.410 0.000 1.160 155 R CB 0.777 31.056 30.300 -0.034 0.000 1.138 155 R HN 0.545 nan 8.270 nan 0.000 0.567 156 E N 0.000 120.115 120.200 -0.142 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 156 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 156 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440