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 3ad8_1_C DATA FIRST_RESID 6 DATA SEQUENCE QLRRSPAAHL AAAMEAAEVA GERAVTLREV AFTTQLGLRA VPGSTGHAAL DATA SEQUENCE AAATGVGLPA AVGEVAGDVS GTAVLWLGPD EFLLAAEENP ALLDTLQGAL DATA SEQUENCE GQEPGQVLDL SANRSVLQLE GPAAALVLRK SCPADLHPRE FGVNRAITTS DATA SEQUENCE LANIPVLLWR TGEQSWRILP RASFTEHTVH WLIDAMSEFS AAEVA 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.977 176.000 -0.039 0.000 1.003 6 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 6 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 7 L N -2.310 118.899 121.223 -0.023 0.000 3.211 7 L HA -0.268 4.072 4.340 -0.000 0.000 0.417 7 L C 0.178 177.032 176.870 -0.028 0.000 0.707 7 L CA 1.959 56.780 54.840 -0.032 0.000 2.938 7 L CB -1.190 40.839 42.059 -0.050 0.000 0.825 7 L HN 0.995 nan 8.230 nan 0.000 0.704 8 R N -0.031 120.449 120.500 -0.033 0.000 2.774 8 R HA 0.837 5.177 4.340 -0.000 0.000 0.272 8 R C -0.775 175.632 176.300 0.179 0.000 1.000 8 R CA -1.056 55.065 56.100 0.035 0.000 0.906 8 R CB 2.048 32.319 30.300 -0.048 0.000 1.227 8 R HN 0.021 nan 8.270 nan 0.000 0.468 9 R N 0.888 121.551 120.500 0.271 0.000 2.532 9 R HA 0.263 4.603 4.340 -0.000 0.000 0.297 9 R C -0.723 175.726 176.300 0.248 0.000 0.984 9 R CA -0.630 55.640 56.100 0.283 0.000 0.884 9 R CB 2.440 32.822 30.300 0.136 0.000 1.182 9 R HN 0.931 nan 8.270 nan 0.000 0.442 10 S N 2.754 118.494 115.700 0.067 0.000 2.572 10 S HA 0.161 4.631 4.470 -0.000 0.000 0.279 10 S C -1.493 173.081 174.600 -0.043 0.000 1.341 10 S CA -0.978 57.074 58.200 -0.245 0.000 1.043 10 S CB 0.985 63.805 63.200 -0.634 0.000 0.887 10 S HN 0.462 nan 8.310 nan 0.000 0.516 11 P HA 0.075 nan 4.420 nan 0.000 0.226 11 P C 0.675 178.049 177.300 0.125 0.000 1.153 11 P CA 1.045 64.179 63.100 0.058 0.000 0.777 11 P CB -0.161 31.568 31.700 0.048 0.000 0.794 12 A N -0.775 122.070 122.820 0.042 0.000 2.430 12 A HA 0.550 4.870 4.320 -0.000 0.000 0.243 12 A C 2.074 179.650 177.584 -0.013 0.000 1.254 12 A CA 0.497 52.529 52.037 -0.007 0.000 0.914 12 A CB -0.626 18.336 19.000 -0.063 0.000 0.998 12 A HN 0.125 nan 8.150 nan 0.000 0.515 13 A N 0.917 123.787 122.820 0.082 0.000 1.908 13 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 13 A C 1.931 179.574 177.584 0.099 0.000 1.181 13 A CA 1.715 53.791 52.037 0.066 0.000 0.627 13 A CB -0.956 18.096 19.000 0.087 0.000 0.818 13 A HN 0.855 nan 8.150 nan 0.000 0.445 14 H N -0.779 118.292 119.070 0.002 0.000 2.567 14 H HA 0.133 4.689 4.556 0.000 0.000 0.276 14 H C 1.057 176.394 175.328 0.015 0.000 1.016 14 H CA 1.110 57.165 56.048 0.012 0.000 1.186 14 H CB -0.490 29.281 29.762 0.015 0.000 1.351 14 H HN 0.471 nan 8.280 nan 0.000 0.605 15 L N -0.036 120.975 121.223 -0.353 0.000 2.808 15 L HA 0.369 4.709 4.340 -0.000 0.000 0.246 15 L C 2.393 179.189 176.870 -0.124 0.000 1.153 15 L CA 0.310 54.972 54.840 -0.296 0.000 0.956 15 L CB 0.245 42.060 42.059 -0.407 0.000 1.270 15 L HN 0.218 nan 8.230 nan 0.000 0.528 16 A N 0.859 123.634 122.820 -0.075 0.000 1.908 16 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 16 A C 2.517 180.087 177.584 -0.023 0.000 1.181 16 A CA 2.011 54.025 52.037 -0.038 0.000 0.627 16 A CB -0.387 18.606 19.000 -0.012 0.000 0.818 16 A HN 0.379 nan 8.150 nan 0.000 0.445 17 A N -0.288 122.523 122.820 -0.015 0.000 1.898 17 A HA 0.217 4.537 4.320 -0.000 0.000 0.216 17 A C 2.510 180.090 177.584 -0.008 0.000 1.181 17 A CA 1.961 53.995 52.037 -0.005 0.000 0.620 17 A CB -1.034 17.969 19.000 0.004 0.000 0.819 17 A HN 1.082 nan 8.150 nan 0.000 0.442 18 A N -0.501 122.312 122.820 -0.012 0.000 1.933 18 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 18 A C 2.252 179.832 177.584 -0.007 0.000 1.175 18 A CA 1.853 53.887 52.037 -0.005 0.000 0.628 18 A CB -0.540 18.467 19.000 0.011 0.000 0.814 18 A HN 0.547 nan 8.150 nan 0.000 0.444 19 M N -1.404 118.186 119.600 -0.016 0.000 2.200 19 M HA -0.107 4.373 4.480 -0.000 0.000 0.265 19 M C 2.214 178.509 176.300 -0.008 0.000 1.066 19 M CA 1.724 57.017 55.300 -0.012 0.000 1.127 19 M CB -0.318 32.269 32.600 -0.021 0.000 1.379 19 M HN 0.627 nan 8.290 nan 0.000 0.420 20 E N 0.779 120.974 120.200 -0.009 0.000 2.106 20 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 20 E C 1.860 178.457 176.600 -0.004 0.000 0.984 20 E CA 1.142 57.539 56.400 -0.005 0.000 0.806 20 E CB 0.081 29.779 29.700 -0.004 0.000 0.750 20 E HN 0.458 nan 8.360 nan 0.000 0.458 21 A N 0.692 123.509 122.820 -0.005 0.000 2.119 21 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 21 A C 2.148 179.728 177.584 -0.007 0.000 1.153 21 A CA 1.157 53.190 52.037 -0.006 0.000 0.692 21 A CB -0.309 18.687 19.000 -0.007 0.000 0.799 21 A HN 0.351 nan 8.150 nan 0.000 0.458 22 A N -0.213 122.604 122.820 -0.006 0.000 2.208 22 A HA 0.126 4.446 4.320 -0.000 0.000 0.209 22 A C 0.937 178.523 177.584 0.003 0.000 1.161 22 A CA 0.442 52.476 52.037 -0.005 0.000 0.782 22 A CB -0.392 18.605 19.000 -0.006 0.000 0.816 22 A HN 0.646 nan 8.150 nan 0.000 0.477 23 E N 0.563 120.764 120.200 0.003 0.000 2.529 23 E HA 0.221 4.571 4.350 -0.000 0.000 0.259 23 E C -0.990 175.618 176.600 0.013 0.000 0.966 23 E CA -0.026 56.378 56.400 0.006 0.000 0.937 23 E CB 0.455 30.156 29.700 0.002 0.000 0.923 23 E HN 0.123 nan 8.360 nan 0.000 0.468 24 V N 3.465 123.391 119.914 0.021 0.000 2.581 24 V HA 0.648 4.768 4.120 -0.000 0.000 0.303 24 V C 0.209 176.314 176.094 0.019 0.000 1.041 24 V CA -0.388 61.932 62.300 0.033 0.000 0.907 24 V CB 1.344 33.213 31.823 0.076 0.000 0.994 24 V HN 0.863 nan 8.190 nan 0.000 0.442 25 A N 2.619 125.451 122.820 0.019 0.000 2.288 25 A HA 1.026 5.346 4.320 -0.000 0.000 0.328 25 A C 0.516 178.107 177.584 0.013 0.000 1.123 25 A CA 0.097 52.140 52.037 0.010 0.000 0.861 25 A CB 1.145 20.149 19.000 0.007 0.000 1.272 25 A HN 2.205 nan 8.150 nan 0.000 0.490 26 G N -0.302 108.501 108.800 0.005 0.000 2.587 26 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.212 26 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.212 26 G C 0.356 175.257 174.900 0.002 0.000 1.327 26 G CA 0.309 45.413 45.100 0.006 0.000 0.898 26 G HN 0.784 nan 8.290 nan 0.000 0.551 27 E N 0.283 120.486 120.200 0.005 0.000 2.267 27 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 27 E C 1.945 178.537 176.600 -0.014 0.000 0.998 27 E CA 1.221 57.620 56.400 -0.002 0.000 0.830 27 E CB -0.024 29.678 29.700 0.005 0.000 0.751 27 E HN 0.369 nan 8.360 nan 0.000 0.491 28 R N 0.163 120.662 120.500 -0.002 0.000 2.767 28 R HA 0.289 4.629 4.340 -0.000 0.000 0.377 28 R C -0.452 175.818 176.300 -0.050 0.000 1.151 28 R CA -0.277 55.802 56.100 -0.036 0.000 1.046 28 R CB 1.131 31.476 30.300 0.075 0.000 1.404 28 R HN -0.031 nan 8.270 nan 0.000 0.580 29 A N 0.541 123.338 122.820 -0.039 0.000 2.483 29 A HA 0.386 4.706 4.320 -0.000 0.000 0.238 29 A C -0.094 177.453 177.584 -0.062 0.000 1.070 29 A CA 0.030 52.050 52.037 -0.029 0.000 0.770 29 A CB 0.709 19.696 19.000 -0.021 0.000 1.008 29 A HN 0.195 nan 8.150 nan 0.000 0.497 30 V N 1.724 121.616 119.914 -0.036 0.000 3.000 30 V HA 0.740 4.860 4.120 -0.000 0.000 0.300 30 V C -0.318 175.770 176.094 -0.011 0.000 1.251 30 V CA 0.351 62.626 62.300 -0.042 0.000 0.972 30 V CB 2.423 34.194 31.823 -0.087 0.000 1.065 30 V HN 1.717 nan 8.190 nan 0.000 0.431 31 T N 3.657 118.207 114.554 -0.006 0.000 2.901 31 T HA 0.866 5.216 4.350 -0.000 0.000 0.293 31 T C -1.381 173.322 174.700 0.005 0.000 1.084 31 T CA -0.775 61.325 62.100 -0.000 0.000 1.008 31 T CB 1.769 70.634 68.868 -0.004 0.000 1.170 31 T HN 1.273 nan 8.240 nan 0.000 0.509 32 L N 1.454 122.680 121.223 0.005 0.000 2.470 32 L HA 0.805 5.145 4.340 -0.000 0.000 0.268 32 L C -0.826 176.043 176.870 -0.001 0.000 0.964 32 L CA -0.496 54.349 54.840 0.008 0.000 0.839 32 L CB 1.790 43.856 42.059 0.013 0.000 1.276 32 L HN 1.124 nan 8.230 nan 0.000 0.403 33 R N 2.256 122.754 120.500 -0.003 0.000 2.764 33 R HA 0.597 4.937 4.340 -0.000 0.000 0.270 33 R C -1.260 175.030 176.300 -0.017 0.000 1.014 33 R CA -0.956 55.136 56.100 -0.014 0.000 0.904 33 R CB 1.521 31.812 30.300 -0.015 0.000 1.236 33 R HN 0.574 nan 8.270 nan 0.000 0.466 34 E N 1.192 121.373 120.200 -0.031 0.000 2.331 34 E HA 0.265 4.615 4.350 -0.000 0.000 0.272 34 E C -0.999 175.573 176.600 -0.046 0.000 1.036 34 E CA -0.772 55.602 56.400 -0.043 0.000 0.864 34 E CB 1.506 31.164 29.700 -0.070 0.000 1.035 34 E HN 0.364 nan 8.360 nan 0.000 0.408 35 V N 3.638 123.528 119.914 -0.041 0.000 2.333 35 V HA 0.497 4.617 4.120 -0.000 0.000 0.274 35 V C 0.055 176.105 176.094 -0.073 0.000 1.028 35 V CA -0.481 61.796 62.300 -0.037 0.000 0.851 35 V CB 0.674 32.490 31.823 -0.012 0.000 1.000 35 V HN 0.748 nan 8.190 nan 0.000 0.456 36 A N 3.707 126.453 122.820 -0.123 0.000 2.325 36 A HA 0.856 5.176 4.320 -0.000 0.000 0.333 36 A C -0.016 177.464 177.584 -0.173 0.000 1.155 36 A CA -0.478 51.353 52.037 -0.344 0.000 0.814 36 A CB 0.216 18.832 19.000 -0.640 0.000 1.206 36 A HN 0.932 nan 8.150 nan 0.000 0.482 37 F N -0.239 119.738 119.950 0.045 0.000 3.084 37 F HA -0.238 4.289 4.527 -0.000 0.000 0.286 37 F C 1.447 177.273 175.800 0.044 0.000 0.855 37 F CA 0.913 58.937 58.000 0.041 0.000 1.091 37 F CB -2.795 36.225 39.000 0.033 0.000 1.177 37 F HN 0.824 nan 8.300 nan 0.000 0.542 38 T N -2.860 111.794 114.554 0.168 0.000 2.748 38 T HA 0.398 4.748 4.350 -0.000 0.000 0.304 38 T C 0.665 175.445 174.700 0.133 0.000 1.041 38 T CA -0.085 62.099 62.100 0.139 0.000 1.033 38 T CB 1.145 70.084 68.868 0.118 0.000 0.995 38 T HN 0.182 nan 8.240 nan 0.000 0.536 39 T N 2.684 117.304 114.554 0.110 0.000 2.771 39 T HA 0.353 4.703 4.350 -0.000 0.000 0.291 39 T C -0.218 174.534 174.700 0.087 0.000 0.954 39 T CA -0.428 61.726 62.100 0.090 0.000 1.045 39 T CB 0.501 69.412 68.868 0.071 0.000 0.917 39 T HN 0.605 nan 8.240 nan 0.000 0.484 40 Q N 3.167 123.014 119.800 0.078 0.000 2.292 40 Q HA 0.538 4.878 4.340 -0.000 0.000 0.270 40 Q C -1.181 174.850 176.000 0.051 0.000 1.024 40 Q CA -0.600 55.244 55.803 0.069 0.000 0.768 40 Q CB 2.196 30.979 28.738 0.075 0.000 1.250 40 Q HN 0.531 nan 8.270 nan 0.000 0.447 41 L N 1.091 122.338 121.223 0.041 0.000 2.362 41 L HA 0.678 5.018 4.340 -0.000 0.000 0.275 41 L C 0.440 177.328 176.870 0.030 0.000 0.998 41 L CA -1.107 53.752 54.840 0.032 0.000 0.820 41 L CB 1.778 43.853 42.059 0.027 0.000 1.270 41 L HN 0.663 nan 8.230 nan 0.000 0.415 42 G N 3.922 112.736 108.800 0.024 0.000 2.355 42 G HA2 0.592 4.552 3.960 -0.000 0.000 0.276 42 G HA3 0.592 4.552 3.960 -0.000 0.000 0.276 42 G C -0.600 174.319 174.900 0.031 0.000 1.198 42 G CA -0.352 44.759 45.100 0.017 0.000 0.876 42 G HN 0.406 nan 8.290 nan 0.000 0.478 43 L N 3.207 124.470 121.223 0.066 0.000 2.341 43 L HA 0.620 4.960 4.340 -0.000 0.000 0.278 43 L C -0.230 176.719 176.870 0.130 0.000 1.005 43 L CA -1.102 53.812 54.840 0.122 0.000 0.818 43 L CB 2.000 44.173 42.059 0.190 0.000 1.259 43 L HN 0.283 nan 8.230 nan 0.000 0.418 44 R N 2.938 123.492 120.500 0.090 0.000 2.513 44 R HA 0.890 5.230 4.340 -0.000 0.000 0.301 44 R C -1.081 175.299 176.300 0.134 0.000 0.968 44 R CA -0.734 55.392 56.100 0.042 0.000 0.872 44 R CB 2.055 32.340 30.300 -0.026 0.000 1.177 44 R HN 0.798 nan 8.270 nan 0.000 0.444 45 A N 1.803 124.772 122.820 0.248 0.000 2.599 45 A HA 0.470 4.790 4.320 -0.000 0.000 0.294 45 A C -1.203 176.577 177.584 0.328 0.000 1.055 45 A CA -0.633 51.552 52.037 0.246 0.000 0.683 45 A CB 1.432 20.570 19.000 0.231 0.000 1.278 45 A HN 0.265 nan 8.150 nan 0.000 0.412 46 V N 2.358 122.381 119.914 0.182 0.000 2.498 46 V HA 0.376 4.496 4.120 -0.000 0.000 0.279 46 V C -2.148 173.907 176.094 -0.066 0.000 1.048 46 V CA -1.402 60.947 62.300 0.083 0.000 0.967 46 V CB 1.059 32.895 31.823 0.023 0.000 0.988 46 V HN 0.737 nan 8.190 nan 0.000 0.473 47 P HA 0.195 nan 4.420 nan 0.000 0.265 47 P C 0.945 178.071 177.300 -0.290 0.000 1.193 47 P CA 1.342 64.037 63.100 -0.675 0.000 0.765 47 P CB 0.576 32.090 31.700 -0.311 0.000 0.823 48 G N 1.622 110.280 108.800 -0.237 0.000 2.195 48 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 48 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 48 G C 0.365 175.255 174.900 -0.017 0.000 0.984 48 G CA 0.287 45.343 45.100 -0.074 0.000 0.633 48 G HN 0.787 nan 8.290 nan 0.000 0.525 49 S N -0.688 115.017 115.700 0.007 0.000 2.669 49 S HA 0.648 5.118 4.470 -0.000 0.000 0.270 49 S C 1.497 176.138 174.600 0.069 0.000 1.225 49 S CA 0.885 59.112 58.200 0.044 0.000 0.991 49 S CB 1.643 64.880 63.200 0.063 0.000 0.987 49 S HN 1.301 nan 8.310 nan 0.000 0.552 50 T N -1.093 113.492 114.554 0.052 0.000 2.942 50 T HA 0.091 4.441 4.350 -0.000 0.000 0.265 50 T C 1.949 176.681 174.700 0.052 0.000 1.062 50 T CA 1.272 63.400 62.100 0.046 0.000 1.139 50 T CB -1.336 67.549 68.868 0.028 0.000 0.883 50 T HN 0.800 nan 8.240 nan 0.000 0.468 51 G N 0.807 109.643 108.800 0.060 0.000 2.446 51 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 51 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 51 G C 1.623 176.567 174.900 0.074 0.000 1.168 51 G CA 1.073 46.209 45.100 0.059 0.000 0.771 51 G HN 0.673 nan 8.290 nan 0.000 0.551 52 H N 1.365 120.444 119.070 0.014 0.000 2.321 52 H HA -0.030 4.526 4.556 -0.000 0.000 0.300 52 H C 2.795 178.101 175.328 -0.036 0.000 1.087 52 H CA 1.702 57.750 56.048 -0.000 0.000 1.319 52 H CB -0.285 29.494 29.762 0.028 0.000 1.379 52 H HN 0.296 nan 8.280 nan 0.000 0.501 53 A N 1.082 123.984 122.820 0.135 0.000 1.908 53 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 53 A C 2.721 180.293 177.584 -0.020 0.000 1.181 53 A CA 2.071 54.143 52.037 0.058 0.000 0.627 53 A CB -1.055 17.982 19.000 0.062 0.000 0.818 53 A HN 0.578 nan 8.150 nan 0.000 0.445 54 A N -0.471 122.339 122.820 -0.016 0.000 1.929 54 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 54 A C 2.157 179.703 177.584 -0.064 0.000 1.176 54 A CA 1.288 53.308 52.037 -0.029 0.000 0.628 54 A CB -0.527 18.467 19.000 -0.011 0.000 0.816 54 A HN 0.462 nan 8.150 nan 0.000 0.444 55 L N -0.693 120.470 121.223 -0.099 0.000 2.046 55 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 55 L C 3.097 179.854 176.870 -0.189 0.000 1.077 55 L CA 1.122 55.877 54.840 -0.142 0.000 0.747 55 L CB -0.636 41.319 42.059 -0.174 0.000 0.896 55 L HN 0.436 nan 8.230 nan 0.000 0.432 56 A N 0.104 122.770 122.820 -0.256 0.000 1.940 56 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 56 A C 2.498 180.004 177.584 -0.129 0.000 1.176 56 A CA 1.752 53.646 52.037 -0.239 0.000 0.631 56 A CB -0.606 18.256 19.000 -0.230 0.000 0.814 56 A HN 0.420 nan 8.150 nan 0.000 0.446 57 A N -0.675 122.090 122.820 -0.091 0.000 1.968 57 A HA 0.304 4.624 4.320 -0.000 0.000 0.217 57 A C 2.240 179.794 177.584 -0.051 0.000 1.169 57 A CA 1.679 53.683 52.037 -0.055 0.000 0.638 57 A CB -0.560 18.418 19.000 -0.037 0.000 0.812 57 A HN 1.033 nan 8.150 nan 0.000 0.446 58 A N -0.634 122.150 122.820 -0.059 0.000 2.238 58 A HA 0.170 4.490 4.320 -0.000 0.000 0.210 58 A C 2.116 179.673 177.584 -0.045 0.000 1.179 58 A CA 1.477 53.487 52.037 -0.044 0.000 0.827 58 A CB -0.816 18.161 19.000 -0.039 0.000 0.856 58 A HN 0.632 nan 8.150 nan 0.000 0.488 59 T N -4.335 110.180 114.554 -0.064 0.000 3.023 59 T HA 0.305 4.655 4.350 -0.000 0.000 0.266 59 T C 1.643 176.322 174.700 -0.035 0.000 1.093 59 T CA 1.427 63.494 62.100 -0.055 0.000 1.129 59 T CB -0.150 68.668 68.868 -0.084 0.000 0.899 59 T HN 1.547 nan 8.240 nan 0.000 0.491 60 G N 0.388 109.166 108.800 -0.036 0.000 2.217 60 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 60 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 60 G C 0.838 175.725 174.900 -0.023 0.000 0.990 60 G CA 0.433 45.520 45.100 -0.022 0.000 0.627 60 G HN 1.585 nan 8.290 nan 0.000 0.522 61 V N -2.930 116.963 119.914 -0.035 0.000 3.392 61 V HA 0.690 4.810 4.120 -0.000 0.000 0.294 61 V C 1.350 177.413 176.094 -0.051 0.000 1.561 61 V CA 0.938 63.220 62.300 -0.030 0.000 1.056 61 V CB 0.017 31.830 31.823 -0.016 0.000 0.882 61 V HN 2.306 nan 8.190 nan 0.000 0.440 62 G N 0.993 109.746 108.800 -0.077 0.000 2.660 62 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.215 62 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.215 62 G C -0.989 173.810 174.900 -0.169 0.000 1.345 62 G CA -0.114 44.923 45.100 -0.105 0.000 0.877 62 G HN 0.610 nan 8.290 nan 0.000 0.549 63 L N 1.454 122.554 121.223 -0.205 0.000 2.370 63 L HA 0.568 4.908 4.340 -0.000 0.000 0.266 63 L C -1.795 175.002 176.870 -0.123 0.000 1.002 63 L CA -1.980 52.669 54.840 -0.320 0.000 0.818 63 L CB 2.563 44.196 42.059 -0.709 0.000 1.325 63 L HN 0.604 nan 8.230 nan 0.000 0.418 64 P HA 0.115 nan 4.420 nan 0.000 0.271 64 P C -0.397 177.090 177.300 0.310 0.000 1.218 64 P CA -0.291 62.896 63.100 0.144 0.000 0.780 64 P CB 1.603 33.447 31.700 0.241 0.000 0.901 65 A N 1.204 124.125 122.820 0.168 0.000 2.382 65 A HA 0.603 4.922 4.320 -0.000 0.000 0.228 65 A C 0.713 178.312 177.584 0.025 0.000 1.217 65 A CA 0.561 52.711 52.037 0.189 0.000 0.923 65 A CB 0.010 19.059 19.000 0.082 0.000 0.979 65 A HN 0.761 nan 8.150 nan 0.000 0.515 66 A N -1.537 121.031 122.820 -0.420 0.000 2.610 66 A HA 0.562 4.882 4.320 -0.000 0.000 0.291 66 A C -0.396 176.277 177.584 -1.519 0.000 1.086 66 A CA -0.217 51.327 52.037 -0.822 0.000 0.677 66 A CB 0.192 18.951 19.000 -0.402 0.000 1.278 66 A HN 0.998 nan 8.150 nan 0.000 0.414 67 V N 1.491 120.417 119.914 -1.646 0.000 2.681 67 V HA 0.350 4.470 4.120 -0.000 0.000 0.306 67 V C 1.507 177.260 176.094 -0.568 0.000 1.077 67 V CA 2.870 64.457 62.300 -1.187 0.000 1.224 67 V CB 0.397 31.839 31.823 -0.634 0.000 0.879 67 V HN 2.763 nan 8.190 nan 0.000 0.494 68 G N 3.692 112.293 108.800 -0.332 0.000 2.268 68 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.240 68 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.240 68 G C 0.344 175.139 174.900 -0.175 0.000 1.010 68 G CA 0.431 45.390 45.100 -0.235 0.000 0.618 68 G HN 0.991 nan 8.290 nan 0.000 0.516 69 E N 0.363 120.441 120.200 -0.203 0.000 2.366 69 E HA 0.509 4.859 4.350 -0.000 0.000 0.266 69 E C -0.418 176.157 176.600 -0.043 0.000 1.051 69 E CA -0.382 55.948 56.400 -0.116 0.000 0.884 69 E CB 1.113 30.729 29.700 -0.140 0.000 1.006 69 E HN 0.176 nan 8.360 nan 0.000 0.417 70 V N 2.906 122.796 119.914 -0.040 0.000 2.540 70 V HA 0.492 4.612 4.120 -0.000 0.000 0.302 70 V C -0.207 175.871 176.094 -0.025 0.000 1.035 70 V CA -0.796 61.462 62.300 -0.070 0.000 0.873 70 V CB 1.477 33.223 31.823 -0.130 0.000 0.992 70 V HN 0.833 nan 8.190 nan 0.000 0.428 71 A N 3.560 126.361 122.820 -0.031 0.000 2.331 71 A HA 0.822 5.142 4.320 -0.000 0.000 0.283 71 A C 0.945 178.527 177.584 -0.003 0.000 1.142 71 A CA 0.618 52.642 52.037 -0.021 0.000 0.812 71 A CB 0.207 19.179 19.000 -0.046 0.000 1.074 71 A HN 2.145 nan 8.150 nan 0.000 0.497 72 G N 1.834 110.646 108.800 0.020 0.000 2.539 72 G HA2 0.128 4.088 3.960 -0.000 0.000 0.256 72 G HA3 0.128 4.088 3.960 -0.000 0.000 0.256 72 G C -0.287 174.678 174.900 0.108 0.000 1.233 72 G CA 1.122 46.252 45.100 0.051 0.000 0.936 72 G HN 2.356 nan 8.290 nan 0.000 0.571 73 D N -4.087 116.410 120.400 0.162 0.000 2.710 73 D HA 0.438 5.077 4.640 -0.000 0.000 0.276 73 D C 0.638 177.113 176.300 0.291 0.000 1.267 73 D CA 0.305 54.456 54.000 0.251 0.000 0.772 73 D CB 1.002 41.889 40.800 0.145 0.000 1.299 73 D HN 1.234 nan 8.370 nan 0.000 0.421 74 V N 1.106 121.177 119.914 0.262 0.000 2.594 74 V HA -0.173 3.947 4.120 -0.000 0.000 0.253 74 V C 1.875 177.998 176.094 0.049 0.000 1.069 74 V CA 2.544 64.895 62.300 0.085 0.000 1.082 74 V CB -0.655 30.961 31.823 -0.345 0.000 0.680 74 V HN 0.688 nan 8.190 nan 0.000 0.469 75 S N -0.539 115.183 115.700 0.037 0.000 2.387 75 S HA -0.068 4.402 4.470 -0.000 0.000 0.230 75 S C 1.094 175.721 174.600 0.046 0.000 1.035 75 S CA 1.516 59.732 58.200 0.027 0.000 1.014 75 S CB -0.295 62.919 63.200 0.025 0.000 0.836 75 S HN 0.853 nan 8.310 nan 0.000 0.466 76 G N -0.703 108.141 108.800 0.073 0.000 3.359 76 G HA2 0.418 4.378 3.960 -0.000 0.000 0.187 76 G HA3 0.418 4.378 3.960 -0.000 0.000 0.187 76 G C -0.858 174.097 174.900 0.092 0.000 1.294 76 G CA -0.280 44.860 45.100 0.067 0.000 0.769 76 G HN 0.229 nan 8.290 nan 0.000 0.733 77 T N 1.058 115.658 114.554 0.077 0.000 2.845 77 T HA 0.652 5.002 4.350 -0.000 0.000 0.288 77 T C -0.103 174.650 174.700 0.088 0.000 0.980 77 T CA 0.349 62.495 62.100 0.076 0.000 1.071 77 T CB 1.310 70.201 68.868 0.039 0.000 0.941 77 T HN 0.865 nan 8.240 nan 0.000 0.487 78 A N 2.505 125.380 122.820 0.092 0.000 2.454 78 A HA 0.844 5.164 4.320 -0.000 0.000 0.302 78 A C -1.171 176.374 177.584 -0.065 0.000 1.079 78 A CA -0.691 51.369 52.037 0.039 0.000 0.731 78 A CB 1.575 20.648 19.000 0.122 0.000 1.299 78 A HN 0.646 nan 8.150 nan 0.000 0.413 79 V N 2.058 121.905 119.914 -0.113 0.000 2.577 79 V HA 0.436 4.556 4.120 -0.000 0.000 0.303 79 V C -0.485 175.536 176.094 -0.121 0.000 1.042 79 V CA -0.356 61.884 62.300 -0.100 0.000 0.872 79 V CB 1.457 33.238 31.823 -0.070 0.000 0.998 79 V HN 0.786 nan 8.190 nan 0.000 0.423 80 L N 2.732 123.883 121.223 -0.120 0.000 2.334 80 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 80 L C -0.880 176.076 176.870 0.143 0.000 1.036 80 L CA -0.389 54.389 54.840 -0.103 0.000 0.807 80 L CB 1.862 43.799 42.059 -0.204 0.000 1.231 80 L HN 0.732 nan 8.230 nan 0.000 0.438 81 W N 2.588 123.883 121.300 -0.009 0.000 2.391 81 W HA 0.425 5.085 4.660 0.000 0.000 0.311 81 W C -0.196 176.305 176.519 -0.030 0.000 1.087 81 W CA -0.388 56.999 57.345 0.070 0.000 1.209 81 W CB 1.062 30.566 29.460 0.074 0.000 1.273 81 W HN 0.331 nan 8.180 nan 0.000 0.482 82 L N 5.039 126.056 121.223 -0.342 0.000 2.609 82 L HA 0.567 4.907 4.340 -0.000 0.000 0.230 82 L C 1.100 177.567 176.870 -0.672 0.000 1.064 82 L CA 0.769 55.418 54.840 -0.318 0.000 0.873 82 L CB -0.201 41.693 42.059 -0.274 0.000 1.139 82 L HN 0.562 nan 8.230 nan 0.000 0.490 83 G N -2.233 105.693 108.800 -1.457 0.000 2.548 83 G HA2 0.374 4.334 3.960 -0.000 0.000 0.301 83 G HA3 0.374 4.334 3.960 -0.000 0.000 0.301 83 G C -2.442 171.396 174.900 -1.770 0.000 1.349 83 G CA -0.269 43.903 45.100 -1.548 0.000 0.792 83 G HN -0.334 nan 8.290 nan 0.000 0.481 84 P HA 0.007 nan 4.420 nan 0.000 0.218 84 P C 0.433 177.556 177.300 -0.295 0.000 1.148 84 P CA 1.783 64.783 63.100 -0.166 0.000 0.822 84 P CB 0.112 31.843 31.700 0.053 0.000 0.784 85 D N -1.821 118.283 120.400 -0.494 0.000 2.696 85 D HA 0.154 4.794 4.640 -0.000 0.000 0.269 85 D C -0.219 175.578 176.300 -0.838 0.000 1.319 85 D CA -0.473 53.270 54.000 -0.428 0.000 0.826 85 D CB -0.281 40.435 40.800 -0.140 0.000 1.086 85 D HN 0.140 nan 8.370 nan 0.000 0.481 86 E N 0.299 119.583 120.200 -1.527 0.000 2.278 86 E HA 0.489 4.839 4.350 -0.000 0.000 0.272 86 E C -1.608 174.145 176.600 -1.412 0.000 0.890 86 E CA -0.696 55.004 56.400 -1.166 0.000 0.770 86 E CB 1.193 30.503 29.700 -0.651 0.000 1.212 86 E HN -0.020 nan 8.360 nan 0.000 0.415 87 F N 2.478 122.309 119.950 -0.199 0.000 2.629 87 F HA 0.581 5.108 4.527 -0.000 0.000 0.316 87 F C -0.964 174.771 175.800 -0.109 0.000 1.081 87 F CA -1.094 56.810 58.000 -0.159 0.000 0.954 87 F CB 1.370 40.301 39.000 -0.116 0.000 1.337 87 F HN 0.310 nan 8.300 nan 0.000 0.474 88 L N 2.607 123.886 121.223 0.093 0.000 2.404 88 L HA 0.580 4.920 4.340 -0.000 0.000 0.272 88 L C -1.347 175.529 176.870 0.009 0.000 0.980 88 L CA -0.486 54.372 54.840 0.031 0.000 0.836 88 L CB 1.484 43.541 42.059 -0.004 0.000 1.238 88 L HN 0.698 nan 8.230 nan 0.000 0.408 89 L N 4.949 126.183 121.223 0.019 0.000 2.371 89 L HA 0.842 5.182 4.340 -0.000 0.000 0.272 89 L C -0.397 176.487 176.870 0.024 0.000 1.124 89 L CA 0.046 54.888 54.840 0.004 0.000 0.816 89 L CB 1.140 43.203 42.059 0.007 0.000 1.129 89 L HN 0.834 nan 8.230 nan 0.000 0.448 90 A N 4.482 127.324 122.820 0.036 0.000 2.381 90 A HA 0.906 5.226 4.320 -0.000 0.000 0.299 90 A C -1.020 176.650 177.584 0.144 0.000 1.049 90 A CA 0.048 52.152 52.037 0.111 0.000 0.715 90 A CB 1.536 20.647 19.000 0.185 0.000 1.222 90 A HN 1.085 nan 8.150 nan 0.000 0.428 91 A N 1.527 124.426 122.820 0.131 0.000 2.606 91 A HA 0.711 5.031 4.320 -0.000 0.000 0.293 91 A C -0.459 177.188 177.584 0.105 0.000 1.082 91 A CA -0.528 51.579 52.037 0.117 0.000 0.685 91 A CB 0.669 19.717 19.000 0.080 0.000 1.284 91 A HN 0.948 nan 8.150 nan 0.000 0.408 92 E N 1.316 121.570 120.200 0.091 0.000 2.502 92 E HA 0.006 4.356 4.350 -0.000 0.000 0.261 92 E C -0.190 176.454 176.600 0.075 0.000 0.974 92 E CA 0.122 56.569 56.400 0.079 0.000 0.936 92 E CB 0.367 30.103 29.700 0.061 0.000 0.926 92 E HN 0.487 nan 8.360 nan 0.000 0.459 93 E N 2.946 123.196 120.200 0.084 0.000 3.131 93 E HA -0.204 4.146 4.350 -0.000 0.000 0.258 93 E C -0.512 176.119 176.600 0.051 0.000 0.901 93 E CA 0.926 57.372 56.400 0.075 0.000 0.964 93 E CB 0.165 29.911 29.700 0.077 0.000 0.903 93 E HN 0.335 nan 8.360 nan 0.000 0.537 94 N N 4.626 123.353 118.700 0.045 0.000 2.793 94 N HA 0.144 4.884 4.740 -0.000 0.000 0.251 94 N C -2.489 173.037 175.510 0.027 0.000 1.308 94 N CA -1.392 51.677 53.050 0.032 0.000 0.781 94 N CB 1.052 39.558 38.487 0.032 0.000 1.439 94 N HN 0.027 nan 8.380 nan 0.000 0.562 95 P HA 0.109 nan 4.420 nan 0.000 0.237 95 P C 0.815 178.123 177.300 0.013 0.000 1.178 95 P CA 0.402 63.512 63.100 0.017 0.000 0.766 95 P CB 0.339 32.044 31.700 0.009 0.000 0.876 96 A N -0.450 122.377 122.820 0.012 0.000 2.072 96 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 96 A C 1.936 179.525 177.584 0.008 0.000 1.156 96 A CA 0.627 52.669 52.037 0.009 0.000 0.701 96 A CB -1.145 17.860 19.000 0.007 0.000 0.816 96 A HN 0.022 nan 8.150 nan 0.000 0.458 97 L N -0.079 121.151 121.223 0.012 0.000 2.042 97 L HA -0.176 4.163 4.340 -0.000 0.000 0.210 97 L C 2.408 179.282 176.870 0.007 0.000 1.076 97 L CA 1.420 56.265 54.840 0.009 0.000 0.749 97 L CB -1.216 40.852 42.059 0.015 0.000 0.893 97 L HN 0.459 nan 8.230 nan 0.000 0.432 98 L N -0.439 120.791 121.223 0.011 0.000 1.989 98 L HA -0.297 4.043 4.340 -0.000 0.000 0.211 98 L C 2.259 179.132 176.870 0.006 0.000 1.071 98 L CA 2.434 57.280 54.840 0.010 0.000 0.749 98 L CB -0.372 41.695 42.059 0.013 0.000 0.890 98 L HN 0.338 nan 8.230 nan 0.000 0.431 99 D N -1.275 119.128 120.400 0.005 0.000 2.117 99 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 99 D C 1.891 178.191 176.300 0.000 0.000 0.987 99 D CA 1.826 55.828 54.000 0.003 0.000 0.829 99 D CB 0.243 41.045 40.800 0.003 0.000 0.961 99 D HN 0.277 nan 8.370 nan 0.000 0.460 100 T N 0.144 114.698 114.554 -0.001 0.000 2.652 100 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 100 T C 2.012 176.708 174.700 -0.008 0.000 1.039 100 T CA 1.201 63.299 62.100 -0.004 0.000 1.153 100 T CB -0.404 68.461 68.868 -0.005 0.000 0.863 100 T HN 0.157 nan 8.240 nan 0.000 0.428 101 L N 0.592 121.810 121.223 -0.008 0.000 2.056 101 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 101 L C 2.939 179.805 176.870 -0.007 0.000 1.078 101 L CA 1.346 56.178 54.840 -0.012 0.000 0.749 101 L CB -0.571 41.480 42.059 -0.013 0.000 0.901 101 L HN 0.305 nan 8.230 nan 0.000 0.433 102 Q N -0.312 119.487 119.800 -0.002 0.000 2.079 102 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 102 Q C 2.368 178.368 176.000 -0.000 0.000 0.974 102 Q CA 1.353 57.157 55.803 0.001 0.000 0.840 102 Q CB -0.466 28.274 28.738 0.003 0.000 0.898 102 Q HN 0.610 nan 8.270 nan 0.000 0.430 103 G N 1.154 109.953 108.800 -0.001 0.000 2.476 103 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 103 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 103 G C 1.512 176.410 174.900 -0.003 0.000 1.164 103 G CA 1.136 46.235 45.100 -0.002 0.000 0.768 103 G HN 0.440 nan 8.290 nan 0.000 0.560 104 A N 0.094 122.910 122.820 -0.007 0.000 1.902 104 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 104 A C 2.370 179.949 177.584 -0.007 0.000 1.181 104 A CA 1.680 53.711 52.037 -0.011 0.000 0.623 104 A CB -0.433 18.555 19.000 -0.020 0.000 0.818 104 A HN 0.406 nan 8.150 nan 0.000 0.443 105 L N -0.843 120.377 121.223 -0.005 0.000 2.046 105 L HA 0.111 4.451 4.340 -0.000 0.000 0.208 105 L C 1.850 178.724 176.870 0.005 0.000 1.077 105 L CA 1.857 56.699 54.840 0.002 0.000 0.747 105 L CB -1.194 40.869 42.059 0.006 0.000 0.896 105 L HN 0.721 nan 8.230 nan 0.000 0.432 106 G N -0.988 107.814 108.800 0.003 0.000 2.629 106 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.313 106 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.313 106 G C 0.518 175.421 174.900 0.006 0.000 1.217 106 G CA 0.564 45.666 45.100 0.004 0.000 0.994 106 G HN 0.393 nan 8.290 nan 0.000 0.549 107 Q N 1.455 121.259 119.800 0.006 0.000 2.220 107 Q HA 0.263 4.603 4.340 -0.000 0.000 0.205 107 Q C 0.609 176.615 176.000 0.009 0.000 0.865 107 Q CA 0.201 56.008 55.803 0.007 0.000 0.960 107 Q CB 0.430 29.171 28.738 0.006 0.000 1.097 107 Q HN 0.670 nan 8.270 nan 0.000 0.493 108 E N 2.223 122.431 120.200 0.012 0.000 2.418 108 E HA 0.146 4.496 4.350 -0.000 0.000 0.261 108 E C -1.995 174.616 176.600 0.018 0.000 1.070 108 E CA -1.742 54.669 56.400 0.017 0.000 0.931 108 E CB -0.230 29.484 29.700 0.023 0.000 0.954 108 E HN 0.043 nan 8.360 nan 0.000 0.439 109 P HA 0.217 nan 4.420 nan 0.000 0.268 109 P C 0.161 177.478 177.300 0.028 0.000 1.208 109 P CA 0.476 63.588 63.100 0.020 0.000 0.777 109 P CB 0.487 32.199 31.700 0.020 0.000 0.875 110 G N 0.321 109.134 108.800 0.022 0.000 2.306 110 G HA2 0.100 4.060 3.960 -0.000 0.000 0.262 110 G HA3 0.100 4.060 3.960 -0.000 0.000 0.262 110 G C -1.803 173.108 174.900 0.018 0.000 1.263 110 G CA -0.705 44.411 45.100 0.027 0.000 1.088 110 G HN 0.616 nan 8.290 nan 0.000 0.489 111 Q N -1.512 118.302 119.800 0.022 0.000 2.386 111 Q HA 0.557 4.897 4.340 -0.000 0.000 0.274 111 Q C -1.567 174.445 176.000 0.020 0.000 1.011 111 Q CA -0.766 55.045 55.803 0.014 0.000 0.867 111 Q CB 3.028 31.768 28.738 0.002 0.000 1.409 111 Q HN 0.779 nan 8.270 nan 0.000 0.395 112 V N 4.171 124.094 119.914 0.015 0.000 2.443 112 V HA 0.581 4.701 4.120 -0.000 0.000 0.293 112 V C -0.831 175.271 176.094 0.013 0.000 1.021 112 V CA -0.451 61.859 62.300 0.016 0.000 0.848 112 V CB 1.472 33.301 31.823 0.011 0.000 0.998 112 V HN 0.605 nan 8.190 nan 0.000 0.424 113 L N 2.959 124.191 121.223 0.014 0.000 2.388 113 L HA 0.595 4.935 4.340 -0.000 0.000 0.264 113 L C -0.690 176.192 176.870 0.019 0.000 0.998 113 L CA -0.732 54.117 54.840 0.014 0.000 0.817 113 L CB 2.490 44.555 42.059 0.010 0.000 1.338 113 L HN 0.478 nan 8.230 nan 0.000 0.414 114 D N 2.582 122.994 120.400 0.021 0.000 2.343 114 D HA 0.255 4.895 4.640 -0.000 0.000 0.255 114 D C -0.106 176.213 176.300 0.032 0.000 1.187 114 D CA 0.317 54.334 54.000 0.029 0.000 0.875 114 D CB 1.046 41.863 40.800 0.029 0.000 1.136 114 D HN 0.383 nan 8.370 nan 0.000 0.469 115 L N 2.967 124.213 121.223 0.038 0.000 3.288 115 L HA 0.128 4.468 4.340 -0.000 0.000 0.293 115 L C 1.691 178.595 176.870 0.056 0.000 1.294 115 L CA -0.248 54.617 54.840 0.042 0.000 1.006 115 L CB 0.377 42.456 42.059 0.033 0.000 1.407 115 L HN 0.209 nan 8.230 nan 0.000 0.592 116 S N 0.991 116.730 115.700 0.065 0.000 2.419 116 S HA -0.104 4.365 4.470 -0.000 0.000 0.233 116 S C 1.871 176.528 174.600 0.094 0.000 1.016 116 S CA 1.456 59.707 58.200 0.085 0.000 0.974 116 S CB 0.120 63.378 63.200 0.096 0.000 0.786 116 S HN 0.562 nan 8.310 nan 0.000 0.492 117 A N 0.814 123.685 122.820 0.084 0.000 2.348 117 A HA 0.245 4.565 4.320 -0.000 0.000 0.224 117 A C 1.630 179.257 177.584 0.071 0.000 1.227 117 A CA -0.196 51.892 52.037 0.086 0.000 0.885 117 A CB -0.301 18.750 19.000 0.085 0.000 0.933 117 A HN 0.487 nan 8.150 nan 0.000 0.506 118 N N 0.051 118.791 118.700 0.066 0.000 2.354 118 N HA -0.010 4.730 4.740 -0.000 0.000 0.179 118 N C 0.199 175.754 175.510 0.076 0.000 1.021 118 N CA 0.486 53.575 53.050 0.064 0.000 0.887 118 N CB 0.166 38.684 38.487 0.052 0.000 0.974 118 N HN 0.453 nan 8.380 nan 0.000 0.437 119 R N 0.081 120.626 120.500 0.075 0.000 2.771 119 R HA 0.274 4.614 4.340 -0.000 0.000 0.274 119 R C -0.438 175.906 176.300 0.074 0.000 0.987 119 R CA -0.729 55.420 56.100 0.081 0.000 0.908 119 R CB 1.980 32.326 30.300 0.076 0.000 1.213 119 R HN 0.024 nan 8.270 nan 0.000 0.468 120 S N 0.034 115.777 115.700 0.073 0.000 2.686 120 S HA 0.584 5.054 4.470 -0.000 0.000 0.270 120 S C -0.106 174.530 174.600 0.060 0.000 1.194 120 S CA -0.704 57.525 58.200 0.049 0.000 0.990 120 S CB 1.252 64.477 63.200 0.042 0.000 1.029 120 S HN 0.235 nan 8.310 nan 0.000 0.560 121 V N 1.296 121.235 119.914 0.041 0.000 2.524 121 V HA 0.405 4.525 4.120 -0.000 0.000 0.297 121 V C -0.887 175.229 176.094 0.037 0.000 1.035 121 V CA -0.536 61.801 62.300 0.062 0.000 0.867 121 V CB 0.971 32.835 31.823 0.069 0.000 1.004 121 V HN 0.764 nan 8.190 nan 0.000 0.426 122 L N 4.419 125.674 121.223 0.052 0.000 2.322 122 L HA 0.654 4.994 4.340 -0.000 0.000 0.281 122 L C -0.144 176.753 176.870 0.044 0.000 1.014 122 L CA -0.377 54.486 54.840 0.038 0.000 0.815 122 L CB 1.789 43.876 42.059 0.046 0.000 1.247 122 L HN 0.654 nan 8.230 nan 0.000 0.421 123 Q N 3.701 123.515 119.800 0.023 0.000 2.333 123 Q HA 0.521 4.861 4.340 -0.000 0.000 0.265 123 Q C -1.773 174.248 176.000 0.035 0.000 0.989 123 Q CA -0.800 55.014 55.803 0.019 0.000 0.842 123 Q CB 2.126 30.851 28.738 -0.021 0.000 1.262 123 Q HN 0.567 nan 8.270 nan 0.000 0.451 124 L N 3.647 124.916 121.223 0.076 0.000 2.333 124 L HA 0.588 4.928 4.340 -0.000 0.000 0.280 124 L C -1.315 175.625 176.870 0.117 0.000 1.004 124 L CA 0.051 54.937 54.840 0.076 0.000 0.820 124 L CB 1.828 43.925 42.059 0.064 0.000 1.247 124 L HN 0.832 nan 8.230 nan 0.000 0.416 125 E N 3.547 123.785 120.200 0.063 0.000 2.372 125 E HA 0.717 5.067 4.350 -0.000 0.000 0.279 125 E C -0.989 175.621 176.600 0.016 0.000 0.946 125 E CA -0.336 56.097 56.400 0.055 0.000 0.769 125 E CB 1.955 31.659 29.700 0.006 0.000 1.230 125 E HN 0.992 nan 8.360 nan 0.000 0.442 126 G N 2.846 111.652 108.800 0.010 0.000 2.357 126 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.643 126 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.643 126 G C -2.602 172.275 174.900 -0.038 0.000 1.358 126 G CA -0.491 44.595 45.100 -0.023 0.000 0.986 126 G HN 0.378 nan 8.290 nan 0.000 0.620 127 P HA 0.051 nan 4.420 nan 0.000 0.223 127 P C 1.443 178.662 177.300 -0.135 0.000 1.144 127 P CA 2.021 65.078 63.100 -0.072 0.000 0.783 127 P CB 0.199 31.859 31.700 -0.066 0.000 0.771 128 A N -1.040 121.647 122.820 -0.222 0.000 2.387 128 A HA 0.494 4.814 4.320 -0.000 0.000 0.234 128 A C 2.049 179.391 177.584 -0.404 0.000 1.253 128 A CA 0.562 52.326 52.037 -0.455 0.000 0.894 128 A CB -0.627 17.883 19.000 -0.817 0.000 0.963 128 A HN 0.119 nan 8.150 nan 0.000 0.508 129 A N 0.331 123.034 122.820 -0.194 0.000 1.902 129 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 129 A C 2.394 179.804 177.584 -0.290 0.000 1.181 129 A CA 1.861 53.801 52.037 -0.161 0.000 0.623 129 A CB -0.772 18.256 19.000 0.045 0.000 0.818 129 A HN 1.019 nan 8.150 nan 0.000 0.443 130 A N -0.109 122.572 122.820 -0.231 0.000 1.933 130 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 130 A C 2.092 179.553 177.584 -0.205 0.000 1.175 130 A CA 1.409 53.272 52.037 -0.290 0.000 0.628 130 A CB -0.619 18.327 19.000 -0.089 0.000 0.814 130 A HN 0.489 nan 8.150 nan 0.000 0.444 131 L N -0.491 120.612 121.223 -0.201 0.000 2.191 131 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 131 L C 2.371 179.245 176.870 0.007 0.000 1.103 131 L CA 0.812 55.577 54.840 -0.125 0.000 0.769 131 L CB -0.625 41.264 42.059 -0.282 0.000 0.908 131 L HN 0.244 nan 8.230 nan 0.000 0.438 132 V N -0.032 119.831 119.914 -0.084 0.000 2.346 132 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 132 V C 2.320 178.487 176.094 0.122 0.000 1.037 132 V CA 1.377 63.724 62.300 0.078 0.000 1.029 132 V CB -0.245 31.587 31.823 0.014 0.000 0.663 132 V HN 0.318 nan 8.190 nan 0.000 0.454 133 L N 0.590 121.783 121.223 -0.050 0.000 2.141 133 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 133 L C 2.651 179.514 176.870 -0.011 0.000 1.094 133 L CA 1.524 56.318 54.840 -0.077 0.000 0.763 133 L CB -0.625 41.170 42.059 -0.439 0.000 0.908 133 L HN 0.415 nan 8.230 nan 0.000 0.437 134 R N 0.506 120.995 120.500 -0.017 0.000 2.328 134 R HA -0.117 4.223 4.340 -0.000 0.000 0.207 134 R C 1.629 177.989 176.300 0.100 0.000 1.056 134 R CA 0.806 56.916 56.100 0.017 0.000 1.016 134 R CB -0.321 29.989 30.300 0.017 0.000 0.872 134 R HN 0.269 nan 8.270 nan 0.000 0.471 135 K N 0.705 121.230 120.400 0.210 0.000 2.439 135 K HA -0.008 4.312 4.320 -0.000 0.000 0.197 135 K C 0.990 177.814 176.600 0.373 0.000 1.041 135 K CA 1.326 57.797 56.287 0.307 0.000 0.970 135 K CB 0.367 33.061 32.500 0.324 0.000 0.773 135 K HN 0.430 nan 8.250 nan 0.000 0.479 136 S N -2.060 113.754 115.700 0.190 0.000 2.700 136 S HA 0.066 4.536 4.470 -0.000 0.000 0.272 136 S C 0.066 174.591 174.600 -0.125 0.000 1.052 136 S CA -0.759 57.416 58.200 -0.042 0.000 1.317 136 S CB -0.175 62.798 63.200 -0.378 0.000 1.212 136 S HN 0.193 nan 8.310 nan 0.000 0.675 137 C N 5.240 124.481 119.300 -0.099 0.000 2.415 137 C HA 0.653 5.113 4.460 -0.000 0.000 0.369 137 C C -0.994 173.979 174.990 -0.028 0.000 1.279 137 C CA -1.483 57.480 59.018 -0.092 0.000 1.886 137 C CB 1.006 28.677 27.740 -0.115 0.000 2.468 137 C HN 0.474 nan 8.230 nan 0.000 0.553 138 P HA 0.118 nan 4.420 nan 0.000 0.240 138 P C 0.404 177.733 177.300 0.048 0.000 1.190 138 P CA 0.457 63.567 63.100 0.017 0.000 0.781 138 P CB 0.030 31.736 31.700 0.010 0.000 0.931 139 A N 0.911 123.775 122.820 0.074 0.000 2.386 139 A HA 0.150 4.470 4.320 -0.000 0.000 0.246 139 A C 0.117 177.794 177.584 0.154 0.000 1.089 139 A CA -0.078 52.045 52.037 0.143 0.000 0.790 139 A CB -0.304 18.852 19.000 0.259 0.000 1.042 139 A HN -0.020 nan 8.150 nan 0.000 0.497 140 D N 0.816 121.333 120.400 0.196 0.000 2.339 140 D HA 0.340 4.980 4.640 -0.000 0.000 0.241 140 D C 0.346 176.844 176.300 0.329 0.000 1.183 140 D CA 0.041 54.163 54.000 0.203 0.000 0.859 140 D CB 0.388 41.286 40.800 0.163 0.000 1.067 140 D HN 0.362 nan 8.370 nan 0.000 0.484 141 L N 3.310 124.684 121.223 0.253 0.000 2.667 141 L HA 0.113 4.453 4.340 -0.000 0.000 0.232 141 L C 1.314 178.356 176.870 0.287 0.000 1.138 141 L CA -0.402 54.590 54.840 0.254 0.000 0.921 141 L CB -0.260 41.783 42.059 -0.026 0.000 1.180 141 L HN 0.472 nan 8.230 nan 0.000 0.487 142 H N 2.526 121.707 119.070 0.185 0.000 2.948 142 H HA 0.003 4.559 4.556 -0.000 0.000 0.351 142 H C -1.683 173.750 175.328 0.175 0.000 1.079 142 H CA -0.822 55.314 56.048 0.146 0.000 1.407 142 H CB 1.634 31.460 29.762 0.107 0.000 1.373 142 H HN -0.116 nan 8.280 nan 0.000 0.605 143 P HA -0.066 nan 4.420 nan 0.000 0.220 143 P C 1.201 178.620 177.300 0.198 0.000 1.148 143 P CA 1.357 64.481 63.100 0.040 0.000 0.803 143 P CB 0.120 31.762 31.700 -0.098 0.000 0.782 144 R N -0.555 120.207 120.500 0.437 0.000 2.237 144 R HA -0.070 4.270 4.340 -0.000 0.000 0.219 144 R C 1.544 177.961 176.300 0.194 0.000 1.080 144 R CA 0.897 57.162 56.100 0.276 0.000 0.995 144 R CB -0.149 30.280 30.300 0.215 0.000 0.875 144 R HN 0.261 nan 8.270 nan 0.000 0.462 145 E N -1.314 119.034 120.200 0.247 0.000 2.414 145 E HA 0.083 4.433 4.350 -0.000 0.000 0.208 145 E C -0.384 176.328 176.600 0.187 0.000 0.820 145 E CA 0.153 56.657 56.400 0.174 0.000 1.143 145 E CB 0.458 30.261 29.700 0.172 0.000 1.150 145 E HN 0.114 nan 8.360 nan 0.000 0.540 146 F N 1.988 122.016 119.950 0.131 0.000 2.311 146 F HA 0.498 5.025 4.527 -0.000 0.000 0.371 146 F C 0.610 176.450 175.800 0.067 0.000 1.083 146 F CA -0.766 57.313 58.000 0.132 0.000 1.113 146 F CB 0.837 39.983 39.000 0.243 0.000 1.349 146 F HN -0.132 nan 8.300 nan 0.000 0.470 147 G N 3.491 112.438 108.800 0.246 0.000 2.572 147 G HA2 0.351 4.311 3.960 -0.000 0.000 0.261 147 G HA3 0.351 4.311 3.960 -0.000 0.000 0.261 147 G C -0.531 174.459 174.900 0.149 0.000 1.197 147 G CA -0.573 44.615 45.100 0.146 0.000 0.870 147 G HN 0.419 nan 8.290 nan 0.000 0.548 148 V N 1.815 121.755 119.914 0.043 0.000 2.740 148 V HA 0.057 4.177 4.120 -0.000 0.000 0.303 148 V C 1.033 177.163 176.094 0.060 0.000 1.054 148 V CA 0.518 62.809 62.300 -0.016 0.000 1.106 148 V CB 0.901 32.688 31.823 -0.060 0.000 0.957 148 V HN 1.018 nan 8.190 nan 0.000 0.486 149 N N 2.794 121.559 118.700 0.108 0.000 2.780 149 N HA -0.160 4.580 4.740 -0.000 0.000 0.247 149 N C -0.394 175.277 175.510 0.268 0.000 1.076 149 N CA 0.634 53.846 53.050 0.270 0.000 0.688 149 N CB -0.457 38.148 38.487 0.197 0.000 0.957 149 N HN 0.704 nan 8.380 nan 0.000 0.551 150 R N -0.251 120.448 120.500 0.331 0.000 2.795 150 R HA 0.909 5.249 4.340 -0.000 0.000 0.275 150 R C -0.729 175.788 176.300 0.363 0.000 0.981 150 R CA -0.336 55.871 56.100 0.177 0.000 0.917 150 R CB 1.900 32.179 30.300 -0.034 0.000 1.202 150 R HN 0.220 nan 8.270 nan 0.000 0.469 151 A N 2.380 125.284 122.820 0.139 0.000 2.488 151 A HA 0.727 5.047 4.320 -0.000 0.000 0.298 151 A C -0.752 176.914 177.584 0.137 0.000 1.044 151 A CA -0.777 51.399 52.037 0.233 0.000 0.693 151 A CB 1.302 20.267 19.000 -0.058 0.000 1.272 151 A HN 0.734 nan 8.150 nan 0.000 0.402 152 I N -1.113 119.599 120.570 0.236 0.000 3.074 152 I HA 0.819 4.989 4.170 -0.000 0.000 0.310 152 I C 0.105 176.322 176.117 0.168 0.000 1.153 152 I CA -0.848 60.550 61.300 0.163 0.000 0.993 152 I CB 2.311 40.380 38.000 0.115 0.000 1.237 152 I HN 0.601 nan 8.210 nan 0.000 0.443 153 T N 0.328 114.959 114.554 0.129 0.000 2.907 153 T HA 0.578 4.928 4.350 -0.000 0.000 0.298 153 T C -0.033 174.716 174.700 0.083 0.000 1.017 153 T CA -0.162 61.990 62.100 0.085 0.000 1.118 153 T CB 1.489 70.391 68.868 0.056 0.000 0.948 153 T HN 0.976 nan 8.240 nan 0.000 0.531 154 T N 0.300 114.887 114.554 0.055 0.000 2.663 154 T HA 0.548 4.898 4.350 -0.000 0.000 0.302 154 T C -1.576 173.114 174.700 -0.016 0.000 1.523 154 T CA -0.476 61.648 62.100 0.039 0.000 1.011 154 T CB 1.089 70.010 68.868 0.088 0.000 1.841 154 T HN 0.935 nan 8.240 nan 0.000 0.462 155 S N 0.687 116.361 115.700 -0.044 0.000 2.570 155 S HA 0.880 5.350 4.470 -0.000 0.000 0.286 155 S C -1.920 172.585 174.600 -0.158 0.000 1.099 155 S CA -0.647 57.492 58.200 -0.101 0.000 0.913 155 S CB 1.190 64.333 63.200 -0.095 0.000 1.085 155 S HN 0.699 nan 8.310 nan 0.000 0.480 156 L N 3.054 124.136 121.223 -0.235 0.000 2.549 156 L HA 0.572 4.912 4.340 -0.000 0.000 0.259 156 L C 0.105 176.650 176.870 -0.542 0.000 0.934 156 L CA 0.346 54.941 54.840 -0.409 0.000 0.865 156 L CB 1.460 43.324 42.059 -0.325 0.000 1.352 156 L HN 1.375 nan 8.230 nan 0.000 0.410 157 A N 3.789 125.972 122.820 -1.060 0.000 2.832 157 A HA -0.238 4.082 4.320 -0.000 0.000 0.280 157 A C 0.842 178.264 177.584 -0.270 0.000 1.464 157 A CA 1.306 52.700 52.037 -1.073 0.000 0.804 157 A CB -1.949 16.632 19.000 -0.700 0.000 1.020 157 A HN 1.163 nan 8.150 nan 0.000 0.563 158 N N -2.812 115.737 118.700 -0.252 0.000 2.800 158 N HA -0.226 4.514 4.740 -0.000 0.000 0.250 158 N C 0.060 175.502 175.510 -0.113 0.000 1.078 158 N CA 2.022 55.006 53.050 -0.110 0.000 0.804 158 N CB -1.979 36.497 38.487 -0.017 0.000 1.135 158 N HN 1.738 nan 8.380 nan 0.000 0.565 159 I N -4.208 116.268 120.570 -0.156 0.000 2.934 159 I HA 0.677 4.847 4.170 -0.000 0.000 0.306 159 I C -2.701 173.285 176.117 -0.218 0.000 1.110 159 I CA -2.531 58.634 61.300 -0.225 0.000 1.019 159 I CB 2.396 40.200 38.000 -0.327 0.000 1.227 159 I HN -0.355 nan 8.210 nan 0.000 0.434 160 P HA 0.177 nan 4.420 nan 0.000 0.267 160 P C -0.603 176.599 177.300 -0.163 0.000 1.209 160 P CA -0.025 62.969 63.100 -0.176 0.000 0.763 160 P CB 0.794 32.387 31.700 -0.178 0.000 0.816 161 V N 1.794 121.655 119.914 -0.089 0.000 3.130 161 V HA 0.564 4.684 4.120 -0.000 0.000 0.310 161 V C -0.761 175.345 176.094 0.021 0.000 1.158 161 V CA -1.263 61.015 62.300 -0.037 0.000 1.029 161 V CB 1.906 33.714 31.823 -0.025 0.000 1.057 161 V HN 0.173 nan 8.190 nan 0.000 0.436 162 L N 2.561 123.822 121.223 0.063 0.000 2.334 162 L HA 0.649 4.989 4.340 -0.000 0.000 0.277 162 L C -0.625 176.356 176.870 0.186 0.000 1.075 162 L CA -0.509 54.402 54.840 0.119 0.000 0.804 162 L CB 1.482 43.611 42.059 0.117 0.000 1.174 162 L HN 0.635 nan 8.230 nan 0.000 0.438 163 L N 3.064 124.444 121.223 0.260 0.000 2.362 163 L HA 0.590 4.930 4.340 -0.000 0.000 0.275 163 L C -1.615 175.591 176.870 0.560 0.000 0.998 163 L CA -0.075 54.977 54.840 0.353 0.000 0.820 163 L CB 1.813 44.040 42.059 0.280 0.000 1.270 163 L HN 0.566 nan 8.230 nan 0.000 0.415 164 W N 6.493 127.982 121.300 0.316 0.000 2.715 164 W HA 0.499 5.159 4.660 -0.000 0.000 0.331 164 W C -0.998 175.605 176.519 0.141 0.000 1.031 164 W CA -1.169 56.335 57.345 0.264 0.000 1.237 164 W CB 1.149 30.707 29.460 0.163 0.000 1.378 164 W HN 0.631 nan 8.180 nan 0.000 0.454 165 R N 3.713 124.378 120.500 0.274 0.000 2.210 165 R HA 0.210 4.550 4.340 -0.000 0.000 0.338 165 R C 1.069 177.161 176.300 -0.347 0.000 1.062 165 R CA 0.828 56.612 56.100 -0.528 0.000 0.902 165 R CB 0.835 30.619 30.300 -0.860 0.000 1.050 165 R HN 0.633 nan 8.270 nan 0.000 0.461 166 T N -0.019 114.185 114.554 -0.583 0.000 3.014 166 T HA 0.279 4.629 4.350 -0.000 0.000 0.250 166 T C 0.745 175.235 174.700 -0.349 0.000 1.060 166 T CA 0.244 62.018 62.100 -0.542 0.000 1.040 166 T CB 0.711 69.122 68.868 -0.761 0.000 0.971 166 T HN 0.536 nan 8.240 nan 0.000 0.497 167 G N -0.258 108.309 108.800 -0.388 0.000 2.682 167 G HA2 0.445 4.405 3.960 -0.000 0.000 0.290 167 G HA3 0.445 4.405 3.960 -0.000 0.000 0.290 167 G C 0.036 174.754 174.900 -0.304 0.000 1.425 167 G CA -0.257 44.680 45.100 -0.271 0.000 0.807 167 G HN 0.004 nan 8.290 nan 0.000 0.482 168 E N -1.151 118.933 120.200 -0.193 0.000 2.108 168 E HA -0.225 4.125 4.350 -0.000 0.000 0.203 168 E C 0.640 177.140 176.600 -0.166 0.000 1.022 168 E CA 1.614 57.922 56.400 -0.154 0.000 0.823 168 E CB 0.173 29.817 29.700 -0.092 0.000 0.744 168 E HN 0.206 nan 8.360 nan 0.000 0.456 169 Q N 0.135 119.844 119.800 -0.152 0.000 2.632 169 Q HA 0.203 4.543 4.340 -0.000 0.000 0.352 169 Q C -1.781 174.169 176.000 -0.085 0.000 0.821 169 Q CA -0.217 55.548 55.803 -0.063 0.000 1.060 169 Q CB 1.370 30.134 28.738 0.043 0.000 1.429 169 Q HN 0.056 nan 8.270 nan 0.000 0.391 170 S N -0.712 114.797 115.700 -0.318 0.000 2.536 170 S HA 0.840 5.310 4.470 -0.000 0.000 0.298 170 S C -0.909 173.401 174.600 -0.485 0.000 1.083 170 S CA -0.712 57.348 58.200 -0.233 0.000 0.995 170 S CB 1.410 64.493 63.200 -0.195 0.000 1.058 170 S HN 0.293 nan 8.310 nan 0.000 0.488 171 W N 0.582 121.790 121.300 -0.153 0.000 3.127 171 W HA 0.584 5.243 4.660 -0.000 0.000 0.330 171 W C -0.116 176.331 176.519 -0.121 0.000 1.187 171 W CA -0.812 56.449 57.345 -0.140 0.000 1.198 171 W CB 1.565 30.959 29.460 -0.111 0.000 1.408 171 W HN 0.412 nan 8.180 nan 0.000 0.529 172 R N 2.232 122.809 120.500 0.127 0.000 2.589 172 R HA 0.751 5.091 4.340 -0.000 0.000 0.293 172 R C -0.948 175.495 176.300 0.239 0.000 0.963 172 R CA -1.008 55.171 56.100 0.131 0.000 0.905 172 R CB 1.820 32.153 30.300 0.056 0.000 1.144 172 R HN 0.437 nan 8.270 nan 0.000 0.459 173 I N 3.649 124.322 120.570 0.172 0.000 2.433 173 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 173 I C -0.969 175.224 176.117 0.127 0.000 1.001 173 I CA -0.850 60.536 61.300 0.144 0.000 1.119 173 I CB 1.716 39.771 38.000 0.091 0.000 1.289 173 I HN 0.271 nan 8.210 nan 0.000 0.438 174 L N 8.489 129.786 121.223 0.123 0.000 2.417 174 L HA 0.466 4.806 4.340 -0.000 0.000 0.259 174 L C -2.419 174.490 176.870 0.065 0.000 1.023 174 L CA -1.231 53.672 54.840 0.106 0.000 0.901 174 L CB 0.967 43.105 42.059 0.132 0.000 1.227 174 L HN 0.308 nan 8.230 nan 0.000 0.454 175 P HA 0.343 nan 4.420 nan 0.000 0.281 175 P C -0.379 176.967 177.300 0.078 0.000 1.264 175 P CA -0.781 62.337 63.100 0.030 0.000 0.824 175 P CB 0.925 32.667 31.700 0.070 0.000 1.092 176 R N 0.329 120.877 120.500 0.081 0.000 2.734 176 R HA 0.214 4.554 4.340 -0.000 0.000 0.266 176 R C 1.697 178.160 176.300 0.271 0.000 1.044 176 R CA 0.147 56.360 56.100 0.188 0.000 1.128 176 R CB -0.144 30.300 30.300 0.241 0.000 1.010 176 R HN 0.501 nan 8.270 nan 0.000 0.461 177 A N 1.535 124.460 122.820 0.175 0.000 1.877 177 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 177 A C 2.060 179.709 177.584 0.108 0.000 1.186 177 A CA 1.990 54.100 52.037 0.122 0.000 0.620 177 A CB -0.770 18.278 19.000 0.079 0.000 0.822 177 A HN 0.835 nan 8.150 nan 0.000 0.443 178 S N -1.246 114.490 115.700 0.059 0.000 2.500 178 S HA -0.055 4.415 4.470 -0.000 0.000 0.239 178 S C 1.121 175.631 174.600 -0.150 0.000 0.989 178 S CA 1.068 59.218 58.200 -0.084 0.000 0.951 178 S CB -0.701 62.372 63.200 -0.211 0.000 0.759 178 S HN 0.398 nan 8.310 nan 0.000 0.523 179 F N 1.774 121.744 119.950 0.034 0.000 2.693 179 F HA 0.275 4.802 4.527 -0.000 0.000 0.303 179 F C 2.237 178.088 175.800 0.084 0.000 1.097 179 F CA -0.027 58.005 58.000 0.054 0.000 1.330 179 F CB -0.415 38.605 39.000 0.033 0.000 1.067 179 F HN 0.136 nan 8.300 nan 0.000 0.565 180 T N -0.425 114.246 114.554 0.195 0.000 2.708 180 T HA -0.239 4.111 4.350 -0.000 0.000 0.266 180 T C 1.946 176.681 174.700 0.058 0.000 1.037 180 T CA 1.740 63.915 62.100 0.126 0.000 1.146 180 T CB -0.150 68.773 68.868 0.092 0.000 0.865 180 T HN 0.404 nan 8.240 nan 0.000 0.435 181 E N 0.342 120.557 120.200 0.025 0.000 2.051 181 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 181 E C 2.135 178.599 176.600 -0.226 0.000 0.991 181 E CA 0.957 57.253 56.400 -0.173 0.000 0.799 181 E CB -0.225 29.420 29.700 -0.091 0.000 0.748 181 E HN 0.616 nan 8.360 nan 0.000 0.449 182 H N -0.036 119.013 119.070 -0.034 0.000 2.289 182 H HA -0.144 4.412 4.556 -0.000 0.000 0.294 182 H C 1.774 177.196 175.328 0.156 0.000 1.095 182 H CA 2.311 58.425 56.048 0.110 0.000 1.256 182 H CB -0.117 29.754 29.762 0.182 0.000 1.359 182 H HN 0.234 nan 8.280 nan 0.000 0.487 183 T N 0.608 115.245 114.554 0.139 0.000 2.777 183 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 183 T C 2.375 177.137 174.700 0.103 0.000 1.040 183 T CA 1.165 63.328 62.100 0.105 0.000 1.141 183 T CB -0.389 68.561 68.868 0.136 0.000 0.868 183 T HN 0.139 nan 8.240 nan 0.000 0.444 184 V N 1.254 121.185 119.914 0.029 0.000 2.343 184 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 184 V C 2.486 178.625 176.094 0.075 0.000 1.051 184 V CA 1.627 63.937 62.300 0.016 0.000 1.036 184 V CB -0.673 31.100 31.823 -0.083 0.000 0.654 184 V HN 0.503 nan 8.190 nan 0.000 0.451 185 H N -1.877 117.200 119.070 0.012 0.000 2.319 185 H HA -0.225 4.331 4.556 -0.000 0.000 0.299 185 H C 1.896 177.200 175.328 -0.039 0.000 1.092 185 H CA 1.773 57.809 56.048 -0.020 0.000 1.302 185 H CB -0.563 29.192 29.762 -0.013 0.000 1.373 185 H HN 0.645 nan 8.280 nan 0.000 0.497 186 W N 1.275 122.541 121.300 -0.057 0.000 2.335 186 W HA -0.175 4.485 4.660 -0.000 0.000 0.311 186 W C 2.186 178.677 176.519 -0.047 0.000 1.213 186 W CA 1.355 58.637 57.345 -0.104 0.000 1.274 186 W CB -0.559 28.777 29.460 -0.206 0.000 1.148 186 W HN 0.072 nan 8.180 nan 0.000 0.498 187 L N 0.082 121.444 121.223 0.231 0.000 2.017 187 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 187 L C 2.441 179.257 176.870 -0.089 0.000 1.073 187 L CA 1.549 56.450 54.840 0.100 0.000 0.745 187 L CB -0.834 41.337 42.059 0.186 0.000 0.894 187 L HN 0.034 nan 8.230 nan 0.000 0.432 188 I N -0.191 120.353 120.570 -0.043 0.000 2.226 188 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 188 I C 2.171 178.204 176.117 -0.139 0.000 1.100 188 I CA 1.636 62.903 61.300 -0.057 0.000 1.374 188 I CB -0.343 37.653 38.000 -0.007 0.000 1.057 188 I HN 0.321 nan 8.210 nan 0.000 0.413 189 D N 1.021 121.294 120.400 -0.211 0.000 2.123 189 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 189 D C 2.151 178.223 176.300 -0.380 0.000 0.992 189 D CA 1.493 55.317 54.000 -0.292 0.000 0.833 189 D CB 0.095 40.695 40.800 -0.333 0.000 0.954 189 D HN 0.316 nan 8.370 nan 0.000 0.455 190 A N -0.389 122.093 122.820 -0.563 0.000 2.015 190 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 190 A C 2.166 179.650 177.584 -0.166 0.000 1.163 190 A CA 0.947 52.678 52.037 -0.510 0.000 0.646 190 A CB -0.511 17.965 19.000 -0.872 0.000 0.806 190 A HN 0.316 nan 8.150 nan 0.000 0.448 191 M N 0.340 119.891 119.600 -0.082 0.000 2.349 191 M HA -0.103 4.377 4.480 -0.000 0.000 0.266 191 M C 2.307 178.629 176.300 0.037 0.000 1.076 191 M CA 1.328 56.693 55.300 0.108 0.000 1.126 191 M CB -0.187 32.443 32.600 0.049 0.000 1.392 191 M HN 0.597 nan 8.290 nan 0.000 0.440 192 S N 0.240 115.875 115.700 -0.110 0.000 2.400 192 S HA -0.227 4.243 4.470 -0.000 0.000 0.232 192 S C 1.710 176.180 174.600 -0.217 0.000 1.025 192 S CA 1.544 59.665 58.200 -0.132 0.000 0.993 192 S CB -0.638 62.478 63.200 -0.139 0.000 0.808 192 S HN 0.600 nan 8.310 nan 0.000 0.478 193 E N 0.907 120.856 120.200 -0.417 0.000 2.130 193 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 193 E C 1.309 177.570 176.600 -0.566 0.000 0.998 193 E CA 1.458 57.500 56.400 -0.596 0.000 0.806 193 E CB -0.312 28.794 29.700 -0.991 0.000 0.738 193 E HN 0.748 nan 8.360 nan 0.000 0.459 194 F N 0.545 120.460 119.950 -0.059 0.000 2.502 194 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 194 F C 2.602 178.380 175.800 -0.037 0.000 1.111 194 F CA 0.770 58.744 58.000 -0.044 0.000 1.445 194 F CB 0.026 39.000 39.000 -0.043 0.000 1.081 194 F HN 0.065 nan 8.300 nan 0.000 0.558 195 S N -0.127 115.600 115.700 0.045 0.000 2.461 195 S HA 0.258 4.728 4.470 -0.000 0.000 0.228 195 S C 1.202 175.795 174.600 -0.012 0.000 1.005 195 S CA 0.062 58.274 58.200 0.019 0.000 0.942 195 S CB -0.553 62.648 63.200 0.002 0.000 0.776 195 S HN 0.153 nan 8.310 nan 0.000 0.514 196 A N 1.788 124.578 122.820 -0.050 0.000 2.313 196 A HA 0.751 5.071 4.320 -0.000 0.000 0.261 196 A C 0.674 178.236 177.584 -0.036 0.000 1.090 196 A CA -0.193 51.811 52.037 -0.055 0.000 0.807 196 A CB -0.264 18.683 19.000 -0.089 0.000 1.055 196 A HN 0.762 nan 8.150 nan 0.000 0.492 197 A N 0.610 123.412 122.820 -0.030 0.000 2.466 197 A HA 0.379 4.699 4.320 -0.000 0.000 0.238 197 A C 0.413 177.983 177.584 -0.024 0.000 1.074 197 A CA -0.038 51.989 52.037 -0.018 0.000 0.774 197 A CB -0.187 18.803 19.000 -0.016 0.000 1.015 197 A HN 0.855 nan 8.150 nan 0.000 0.498 198 E N -0.297 119.898 120.200 -0.008 0.000 2.408 198 E HA 0.154 4.504 4.350 -0.000 0.000 0.259 198 E C 1.458 178.048 176.600 -0.016 0.000 1.110 198 E CA 0.352 56.748 56.400 -0.007 0.000 0.929 198 E CB 0.930 30.638 29.700 0.013 0.000 0.971 198 E HN 0.642 nan 8.360 nan 0.000 0.438 199 V N 2.435 122.337 119.914 -0.019 0.000 2.220 199 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 199 V C 1.062 177.147 176.094 -0.014 0.000 1.049 199 V CA 1.896 64.183 62.300 -0.021 0.000 1.003 199 V CB -0.738 31.070 31.823 -0.026 0.000 0.634 199 V HN 0.796 nan 8.190 nan 0.000 0.444 200 A N 0.000 122.816 122.820 -0.007 0.000 2.254 200 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 200 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 200 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486