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 3e1d_1_1 DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 E N 2.894 123.094 120.200 -0.000 0.000 2.752 2 E HA -0.008 4.342 4.350 0.000 0.000 0.241 2 E C -0.022 176.579 176.600 0.002 0.000 1.016 2 E CA 0.111 56.512 56.400 0.001 0.000 0.952 2 E CB 0.295 29.996 29.700 0.001 0.000 0.921 2 E HN 0.650 nan 8.360 nan 0.000 0.515 3 L N 5.367 126.592 121.223 0.003 0.000 2.749 3 L HA -0.119 4.221 4.340 0.000 0.000 0.245 3 L C 1.794 178.667 176.870 0.004 0.000 1.156 3 L CA 0.101 54.944 54.840 0.004 0.000 0.890 3 L CB -0.400 41.662 42.059 0.005 0.000 1.036 3 L HN 0.658 nan 8.230 nan 0.000 0.441 4 V N -0.343 119.573 119.914 0.003 0.000 1.573 4 V HA -0.309 3.811 4.120 0.000 0.000 0.031 4 V C 0.101 176.197 176.094 0.004 0.000 0.883 4 V CA 2.099 64.400 62.300 0.003 0.000 1.770 4 V CB -0.420 31.404 31.823 0.003 0.000 1.731 4 V HN 0.435 nan 8.190 nan 0.000 0.784 5 L N 0.330 121.555 121.223 0.004 0.000 2.541 5 L HA 0.712 5.052 4.340 0.000 0.000 0.266 5 L C -0.726 176.147 176.870 0.005 0.000 0.966 5 L CA 0.333 55.176 54.840 0.005 0.000 0.871 5 L CB 1.417 43.479 42.059 0.005 0.000 1.232 5 L HN 0.258 nan 8.230 nan 0.000 0.408 6 K N 2.573 122.976 120.400 0.006 0.000 2.509 6 K HA 0.679 4.999 4.320 0.000 0.000 0.266 6 K C -1.861 174.743 176.600 0.007 0.000 0.987 6 K CA -0.631 55.660 56.287 0.006 0.000 0.868 6 K CB 2.045 34.550 32.500 0.008 0.000 1.421 6 K HN 0.573 nan 8.250 nan 0.000 0.444 7 D N -0.268 120.136 120.400 0.007 0.000 2.531 7 D HA 0.632 5.272 4.640 0.000 0.000 0.244 7 D C -0.135 176.174 176.300 0.014 0.000 1.090 7 D CA 0.726 54.731 54.000 0.009 0.000 0.989 7 D CB 1.953 42.756 40.800 0.005 0.000 1.433 7 D HN 0.735 nan 8.370 nan 0.000 0.492 8 A N 0.861 123.691 122.820 0.018 0.000 4.152 8 A HA -0.245 4.075 4.320 0.000 0.000 0.256 8 A C 0.495 178.103 177.584 0.040 0.000 0.844 8 A CA 1.857 53.910 52.037 0.027 0.000 1.324 8 A CB -1.717 17.296 19.000 0.021 0.000 1.032 8 A HN 0.587 nan 8.150 nan 0.000 0.773 9 Q N -0.903 118.919 119.800 0.036 0.000 2.331 9 Q HA 0.682 5.022 4.340 0.000 0.000 0.272 9 Q C 0.514 176.530 176.000 0.026 0.000 1.062 9 Q CA 0.179 56.006 55.803 0.039 0.000 0.806 9 Q CB 1.795 30.564 28.738 0.053 0.000 1.312 9 Q HN 0.335 nan 8.270 nan 0.000 0.431 10 S N 1.454 117.167 115.700 0.021 0.000 2.428 10 S HA 0.039 4.509 4.470 0.000 0.000 0.230 10 S C 0.536 175.143 174.600 0.013 0.000 1.014 10 S CA 0.761 58.970 58.200 0.015 0.000 0.957 10 S CB 0.040 63.247 63.200 0.012 0.000 0.784 10 S HN 0.656 nan 8.310 nan 0.000 0.499 11 A N 2.105 124.933 122.820 0.014 0.000 2.475 11 A HA 0.378 4.698 4.320 0.000 0.000 0.293 11 A C -0.190 177.401 177.584 0.012 0.000 1.252 11 A CA -0.212 51.831 52.037 0.011 0.000 0.920 11 A CB -0.410 18.597 19.000 0.010 0.000 1.125 11 A HN 0.349 nan 8.150 nan 0.000 0.528 12 L N 3.968 125.197 121.223 0.009 0.000 2.283 12 L HA 0.400 4.740 4.340 0.000 0.000 0.287 12 L C 0.595 177.469 176.870 0.007 0.000 1.073 12 L CA 0.524 55.369 54.840 0.008 0.000 0.822 12 L CB 0.728 42.791 42.059 0.007 0.000 1.186 12 L HN 0.595 nan 8.230 nan 0.000 0.436 13 T N 3.094 117.652 114.554 0.007 0.000 2.874 13 T HA 0.364 4.714 4.350 0.000 0.000 0.281 13 T C 0.797 175.500 174.700 0.006 0.000 0.994 13 T CA -0.022 62.082 62.100 0.006 0.000 1.015 13 T CB 1.051 69.923 68.868 0.007 0.000 1.028 13 T HN 0.655 nan 8.240 nan 0.000 0.523 14 V N 1.167 121.084 119.914 0.005 0.000 3.319 14 V HA 0.399 4.519 4.120 0.000 0.000 0.317 14 V C 0.724 176.821 176.094 0.006 0.000 1.411 14 V CA 0.132 62.435 62.300 0.005 0.000 1.112 14 V CB -0.611 31.214 31.823 0.003 0.000 1.031 14 V HN 0.842 nan 8.190 nan 0.000 0.448 15 S N -0.274 115.431 115.700 0.008 0.000 2.568 15 S HA 0.112 4.582 4.470 0.000 0.000 0.282 15 S C 1.032 175.640 174.600 0.013 0.000 1.338 15 S CA 0.740 58.947 58.200 0.012 0.000 1.045 15 S CB 1.182 64.390 63.200 0.013 0.000 0.873 15 S HN 0.684 nan 8.310 nan 0.000 0.516 16 E N 1.885 122.095 120.200 0.017 0.000 2.110 16 E HA -0.173 4.177 4.350 0.000 0.000 0.193 16 E C 1.362 177.977 176.600 0.025 0.000 0.988 16 E CA 1.324 57.735 56.400 0.018 0.000 0.804 16 E CB -0.462 29.253 29.700 0.025 0.000 0.745 16 E HN 1.009 nan 8.360 nan 0.000 0.458 17 T N -0.818 113.756 114.554 0.034 0.000 8.355 17 T HA -0.305 4.045 4.350 0.000 0.000 0.394 17 T C 0.012 174.741 174.700 0.049 0.000 1.506 17 T CA 1.643 63.766 62.100 0.038 0.000 2.484 17 T CB -1.067 67.817 68.868 0.026 0.000 2.953 17 T HN 0.381 nan 8.240 nan 0.000 1.294 18 T N -1.476 113.111 114.554 0.054 0.000 2.903 18 T HA 0.579 4.929 4.350 0.000 0.000 0.299 18 T C -0.083 174.681 174.700 0.106 0.000 1.093 18 T CA -0.319 61.829 62.100 0.080 0.000 1.002 18 T CB 1.143 70.039 68.868 0.047 0.000 1.127 18 T HN 0.095 nan 8.240 nan 0.000 0.488 19 F N 2.456 122.399 119.950 -0.013 0.000 2.789 19 F HA 0.368 4.895 4.527 0.000 0.000 0.300 19 F C 1.722 177.506 175.800 -0.028 0.000 1.132 19 F CA 1.044 59.035 58.000 -0.016 0.000 1.404 19 F CB -0.165 38.828 39.000 -0.011 0.000 1.114 19 F HN 0.937 nan 8.300 nan 0.000 0.584 20 G N 1.562 110.281 108.800 -0.134 0.000 2.179 20 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 20 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 20 G C 0.586 175.360 174.900 -0.210 0.000 0.977 20 G CA 0.072 45.047 45.100 -0.209 0.000 0.641 20 G HN 0.429 nan 8.290 nan 0.000 0.533 21 R N 0.900 121.332 120.500 -0.114 0.000 2.640 21 R HA 0.219 4.560 4.340 0.000 0.000 0.270 21 R C 1.249 177.470 176.300 -0.132 0.000 1.024 21 R CA 0.377 56.442 56.100 -0.057 0.000 1.085 21 R CB 0.400 30.770 30.300 0.117 0.000 0.963 21 R HN 0.375 nan 8.270 nan 0.000 0.426 22 D N 2.839 123.063 120.400 -0.292 0.000 2.096 22 D HA -0.160 4.481 4.640 0.000 0.000 0.200 22 D C 0.882 176.966 176.300 -0.361 0.000 0.980 22 D CA 1.983 55.621 54.000 -0.603 0.000 0.860 22 D CB 0.037 39.972 40.800 -1.442 0.000 1.005 22 D HN 0.624 nan 8.370 nan 0.000 0.449 23 F N -1.278 118.675 119.950 0.005 0.000 2.617 23 F HA 0.305 4.832 4.527 0.000 0.000 0.357 23 F C -0.423 175.373 175.800 -0.007 0.000 1.315 23 F CA -0.992 57.005 58.000 -0.004 0.000 1.055 23 F CB -0.614 38.379 39.000 -0.011 0.000 1.308 23 F HN -0.370 nan 8.300 nan 0.000 0.506 24 N N 3.939 122.772 118.700 0.221 0.000 2.399 24 N HA -0.047 4.693 4.740 0.000 0.000 0.284 24 N C 0.970 176.538 175.510 0.097 0.000 1.283 24 N CA 0.638 53.785 53.050 0.161 0.000 0.972 24 N CB 0.681 39.227 38.487 0.099 0.000 1.328 24 N HN 0.755 nan 8.380 nan 0.000 0.486 25 E N 1.703 121.950 120.200 0.078 0.000 2.364 25 E HA 0.027 4.377 4.350 0.000 0.000 0.196 25 E C 1.048 177.660 176.600 0.020 0.000 0.990 25 E CA 0.030 56.440 56.400 0.016 0.000 0.886 25 E CB 0.091 29.769 29.700 -0.037 0.000 0.866 25 E HN 0.394 nan 8.360 nan 0.000 0.493 26 A N 1.842 124.703 122.820 0.068 0.000 2.239 26 A HA 0.073 4.393 4.320 0.000 0.000 0.209 26 A C 2.050 179.689 177.584 0.092 0.000 1.171 26 A CA 0.178 52.300 52.037 0.141 0.000 0.768 26 A CB -0.679 18.422 19.000 0.169 0.000 0.790 26 A HN 0.418 nan 8.150 nan 0.000 0.478 27 L N -0.318 120.933 121.223 0.047 0.000 1.976 27 L HA -0.161 4.179 4.340 0.000 0.000 0.209 27 L C 2.230 179.094 176.870 -0.011 0.000 1.071 27 L CA 2.114 56.959 54.840 0.009 0.000 0.746 27 L CB -0.336 41.720 42.059 -0.005 0.000 0.890 27 L HN 0.207 nan 8.230 nan 0.000 0.432 28 V N -0.645 119.258 119.914 -0.019 0.000 2.407 28 V HA -0.292 3.828 4.120 0.000 0.000 0.248 28 V C 2.522 178.626 176.094 0.017 0.000 1.055 28 V CA 1.835 64.107 62.300 -0.047 0.000 1.049 28 V CB -1.270 30.511 31.823 -0.069 0.000 0.662 28 V HN 0.589 nan 8.190 nan 0.000 0.455 29 H N 0.258 119.300 119.070 -0.045 0.000 2.539 29 H HA -0.129 4.427 4.556 0.000 0.000 0.292 29 H C 2.110 177.426 175.328 -0.021 0.000 1.069 29 H CA 1.608 57.637 56.048 -0.032 0.000 1.244 29 H CB 0.052 29.800 29.762 -0.023 0.000 1.365 29 H HN 0.616 nan 8.280 nan 0.000 0.575 30 Q N -1.661 118.189 119.800 0.082 0.000 2.527 30 Q HA 0.040 4.380 4.340 0.000 0.000 0.194 30 Q C 2.308 178.327 176.000 0.033 0.000 0.963 30 Q CA 0.650 56.471 55.803 0.031 0.000 0.861 30 Q CB -0.333 28.413 28.738 0.013 0.000 1.051 30 Q HN 0.222 nan 8.270 nan 0.000 0.605 31 V N 1.104 121.016 119.914 -0.003 0.000 2.324 31 V HA -0.211 3.909 4.120 0.000 0.000 0.250 31 V C 2.110 178.188 176.094 -0.027 0.000 1.060 31 V CA 1.886 64.173 62.300 -0.021 0.000 1.042 31 V CB -0.167 31.542 31.823 -0.189 0.000 0.650 31 V HN 0.323 nan 8.190 nan 0.000 0.450 32 V N -0.733 119.149 119.914 -0.053 0.000 2.515 32 V HA -0.142 3.978 4.120 0.000 0.000 0.250 32 V C 2.293 178.421 176.094 0.056 0.000 1.058 32 V CA 2.382 64.660 62.300 -0.036 0.000 1.064 32 V CB 0.312 32.111 31.823 -0.038 0.000 0.675 32 V HN 0.473 nan 8.190 nan 0.000 0.461 33 V N -0.119 119.838 119.914 0.073 0.000 2.426 33 V HA 0.055 4.175 4.120 0.000 0.000 0.242 33 V C 2.665 178.820 176.094 0.101 0.000 1.036 33 V CA 1.499 63.849 62.300 0.082 0.000 1.044 33 V CB -0.719 31.147 31.823 0.071 0.000 0.688 33 V HN 0.551 nan 8.190 nan 0.000 0.462 34 A N -1.447 121.443 122.820 0.116 0.000 2.015 34 A HA -0.181 4.139 4.320 0.000 0.000 0.219 34 A C 2.076 179.768 177.584 0.181 0.000 1.163 34 A CA 1.332 53.444 52.037 0.126 0.000 0.646 34 A CB -0.734 18.341 19.000 0.126 0.000 0.806 34 A HN 0.602 nan 8.150 nan 0.000 0.448 35 Y N -0.186 120.126 120.300 0.019 0.000 2.224 35 Y HA -0.171 4.379 4.550 0.000 0.000 0.289 35 Y C 2.709 178.623 175.900 0.024 0.000 1.146 35 Y CA 0.705 58.821 58.100 0.026 0.000 1.182 35 Y CB -0.034 38.447 38.460 0.034 0.000 0.983 35 Y HN 0.379 nan 8.280 nan 0.000 0.524 36 A N -0.794 122.112 122.820 0.143 0.000 2.225 36 A HA 0.000 4.321 4.320 0.000 0.000 0.215 36 A C 1.943 179.546 177.584 0.032 0.000 1.164 36 A CA 1.589 53.673 52.037 0.077 0.000 0.710 36 A CB -0.680 18.370 19.000 0.083 0.000 0.780 36 A HN 0.453 nan 8.150 nan 0.000 0.473 37 A N -2.159 120.670 122.820 0.015 0.000 1.975 37 A HA 0.481 4.801 4.320 0.000 0.000 0.197 37 A C 2.028 179.570 177.584 -0.070 0.000 1.537 37 A CA 1.050 53.080 52.037 -0.012 0.000 0.972 37 A CB -0.489 18.521 19.000 0.016 0.000 1.019 37 A HN 0.638 nan 8.150 nan 0.000 0.488 38 G N -0.954 107.795 108.800 -0.085 0.000 2.796 38 G HA2 0.380 4.340 3.960 0.000 0.000 0.210 38 G HA3 0.380 4.340 3.960 0.000 0.000 0.210 38 G C 1.208 175.978 174.900 -0.216 0.000 1.146 38 G CA 1.298 46.320 45.100 -0.131 0.000 0.779 38 G HN 0.706 nan 8.290 nan 0.000 0.535 39 A N 0.399 123.013 122.820 -0.343 0.000 1.970 39 A HA 0.453 4.773 4.320 0.000 0.000 0.204 39 A C 1.496 178.916 177.584 -0.273 0.000 1.325 39 A CA -0.157 51.573 52.037 -0.512 0.000 0.767 39 A CB 0.106 18.235 19.000 -1.451 0.000 0.949 39 A HN 0.229 nan 8.150 nan 0.000 0.481 40 R N 0.304 120.693 120.500 -0.185 0.000 2.863 40 R HA 0.177 4.517 4.340 0.000 0.000 0.273 40 R C -0.274 175.985 176.300 -0.068 0.000 1.057 40 R CA 0.115 56.165 56.100 -0.083 0.000 1.191 40 R CB 0.111 30.390 30.300 -0.035 0.000 1.104 40 R HN 0.450 nan 8.270 nan 0.000 0.519 41 Q N 0.500 120.276 119.800 -0.041 0.000 2.296 41 Q HA 0.096 4.437 4.340 0.000 0.000 0.273 41 Q C 0.968 176.961 176.000 -0.012 0.000 0.900 41 Q CA -0.313 55.473 55.803 -0.028 0.000 0.993 41 Q CB 1.110 29.834 28.738 -0.023 0.000 1.132 41 Q HN 0.843 nan 8.270 nan 0.000 0.439 42 G N 1.578 110.374 108.800 -0.007 0.000 2.620 42 G HA2 -0.215 3.745 3.960 0.000 0.000 0.180 42 G HA3 -0.215 3.745 3.960 0.000 0.000 0.180 42 G C 0.354 175.260 174.900 0.010 0.000 1.545 42 G CA 0.651 45.755 45.100 0.005 0.000 0.866 42 G HN 0.525 nan 8.290 nan 0.000 0.432 43 T N -0.428 114.136 114.554 0.016 0.000 2.294 43 T HA -0.088 4.262 4.350 0.000 0.000 0.612 43 T C 0.123 174.838 174.700 0.025 0.000 0.952 43 T CA 1.408 63.524 62.100 0.026 0.000 3.783 43 T CB -1.242 67.650 68.868 0.041 0.000 1.025 43 T HN 1.133 nan 8.240 nan 0.000 0.240 44 R N 1.001 121.514 120.500 0.022 0.000 2.766 44 R HA 0.773 5.113 4.340 0.000 0.000 0.270 44 R C -0.433 175.880 176.300 0.021 0.000 1.035 44 R CA -0.964 55.148 56.100 0.020 0.000 0.911 44 R CB 0.902 31.212 30.300 0.016 0.000 1.243 44 R HN 0.619 nan 8.270 nan 0.000 0.460 45 A N 0.168 123.001 122.820 0.022 0.000 2.538 45 A HA 0.132 4.452 4.320 0.000 0.000 0.276 45 A C 0.413 178.012 177.584 0.026 0.000 0.908 45 A CA -0.476 51.577 52.037 0.027 0.000 1.042 45 A CB 0.564 19.583 19.000 0.031 0.000 1.218 45 A HN 0.579 nan 8.150 nan 0.000 0.517 46 Q N 1.153 120.965 119.800 0.020 0.000 2.439 46 Q HA -0.131 4.209 4.340 0.000 0.000 0.211 46 Q C 0.685 176.695 176.000 0.016 0.000 0.978 46 Q CA 1.101 56.914 55.803 0.017 0.000 0.897 46 Q CB -0.705 28.041 28.738 0.014 0.000 0.956 46 Q HN 0.886 nan 8.270 nan 0.000 0.483 47 K N 0.904 121.315 120.400 0.019 0.000 2.597 47 K HA 0.057 4.377 4.320 0.000 0.000 0.228 47 K C 0.377 176.986 176.600 0.015 0.000 1.138 47 K CA 0.381 56.678 56.287 0.016 0.000 1.185 47 K CB -0.403 32.109 32.500 0.020 0.000 1.195 47 K HN -0.164 nan 8.250 nan 0.000 0.237 48 T N 0.808 115.370 114.554 0.013 0.000 2.896 48 T HA -0.044 4.306 4.350 0.000 0.000 0.263 48 T C 0.671 175.377 174.700 0.010 0.000 1.050 48 T CA 0.771 62.879 62.100 0.014 0.000 1.140 48 T CB 0.057 68.932 68.868 0.012 0.000 0.877 48 T HN 0.420 nan 8.240 nan 0.000 0.457 49 R N 1.251 121.754 120.500 0.006 0.000 2.755 49 R HA 0.522 4.862 4.340 0.000 0.000 0.268 49 R C 1.294 177.593 176.300 -0.002 0.000 1.295 49 R CA -0.286 55.815 56.100 0.002 0.000 1.379 49 R CB 0.327 30.628 30.300 0.003 0.000 1.170 49 R HN 0.224 nan 8.270 nan 0.000 0.584 50 A N 1.550 124.366 122.820 -0.007 0.000 1.940 50 A HA -0.142 4.178 4.320 0.000 0.000 0.219 50 A C 1.375 178.951 177.584 -0.014 0.000 1.176 50 A CA 1.084 53.111 52.037 -0.017 0.000 0.631 50 A CB -0.014 18.970 19.000 -0.027 0.000 0.814 50 A HN 0.445 nan 8.150 nan 0.000 0.446 51 E N 1.485 121.680 120.200 -0.009 0.000 2.676 51 E HA 0.216 4.566 4.350 0.000 0.000 0.318 51 E C 0.027 176.624 176.600 -0.005 0.000 1.514 51 E CA -0.172 56.224 56.400 -0.007 0.000 1.667 51 E CB -0.983 28.714 29.700 -0.005 0.000 1.336 51 E HN 0.371 nan 8.360 nan 0.000 0.492 52 V N -0.110 119.802 119.914 -0.004 0.000 3.484 52 V HA -0.085 4.035 4.120 0.000 0.000 0.304 52 V C 2.095 178.187 176.094 -0.002 0.000 1.116 52 V CA 0.520 62.819 62.300 -0.001 0.000 1.187 52 V CB 0.026 31.850 31.823 0.001 0.000 1.062 52 V HN 0.352 nan 8.190 nan 0.000 0.489 53 T N 1.405 115.959 114.554 -0.000 0.000 2.802 53 T HA -0.082 4.268 4.350 0.000 0.000 0.269 53 T C 1.052 175.750 174.700 -0.004 0.000 1.062 53 T CA 1.254 63.354 62.100 -0.001 0.000 1.133 53 T CB -1.069 67.800 68.868 0.001 0.000 0.852 53 T HN 1.251 nan 8.240 nan 0.000 0.485 54 G N 1.605 110.402 108.800 -0.004 0.000 2.287 54 G HA2 0.229 4.189 3.960 0.000 0.000 0.235 54 G HA3 0.229 4.189 3.960 0.000 0.000 0.235 54 G C 0.199 175.086 174.900 -0.022 0.000 1.258 54 G CA 0.170 45.264 45.100 -0.010 0.000 0.884 54 G HN 0.688 nan 8.290 nan 0.000 0.518 55 S N 2.560 118.241 115.700 -0.031 0.000 2.643 55 S HA 0.338 4.808 4.470 0.000 0.000 0.329 55 S C 1.164 175.718 174.600 -0.077 0.000 1.193 55 S CA -0.262 57.911 58.200 -0.046 0.000 1.293 55 S CB 0.349 63.523 63.200 -0.043 0.000 1.205 55 S HN 1.002 nan 8.310 nan 0.000 0.550 56 G N 2.540 111.303 108.800 -0.062 0.000 2.525 56 G HA2 0.398 4.358 3.960 0.000 0.000 0.276 56 G HA3 0.398 4.358 3.960 0.000 0.000 0.276 56 G C 0.504 175.351 174.900 -0.088 0.000 1.388 56 G CA -0.258 44.797 45.100 -0.075 0.000 1.050 56 G HN 0.903 nan 8.290 nan 0.000 0.520 57 K N -1.928 118.423 120.400 -0.081 0.000 2.618 57 K HA 0.301 4.621 4.320 0.000 0.000 0.205 57 K C 0.191 176.755 176.600 -0.060 0.000 1.445 57 K CA -0.396 55.854 56.287 -0.063 0.000 1.034 57 K CB 0.450 32.927 32.500 -0.037 0.000 1.209 57 K HN 0.271 nan 8.250 nan 0.000 0.627 58 K N 1.509 121.865 120.400 -0.073 0.000 2.208 58 K HA 0.356 4.676 4.320 0.000 0.000 0.247 58 K C -1.962 174.558 176.600 -0.133 0.000 0.953 58 K CA -2.258 53.949 56.287 -0.134 0.000 0.837 58 K CB 1.432 33.855 32.500 -0.129 0.000 1.131 58 K HN -0.275 nan 8.250 nan 0.000 0.431 59 P HA -0.075 nan 4.420 nan 0.000 0.215 59 P C -1.062 176.293 177.300 0.091 0.000 1.153 59 P CA 1.061 64.084 63.100 -0.128 0.000 0.853 59 P CB 0.057 31.531 31.700 -0.376 0.000 0.788 60 W N -2.836 118.453 121.300 -0.020 0.000 3.146 60 W HA 0.499 5.159 4.660 -0.000 0.000 0.319 60 W C -1.341 175.166 176.519 -0.020 0.000 1.258 60 W CA -1.195 56.138 57.345 -0.020 0.000 1.189 60 W CB 0.578 30.023 29.460 -0.025 0.000 1.412 60 W HN -0.506 nan 8.180 nan 0.000 0.567 61 R N 3.235 123.922 120.500 0.312 0.000 2.248 61 R HA 0.043 4.383 4.340 0.000 0.000 0.337 61 R C 1.308 177.746 176.300 0.229 0.000 1.085 61 R CA -0.275 55.942 56.100 0.195 0.000 0.934 61 R CB 0.752 31.113 30.300 0.102 0.000 1.034 61 R HN 0.867 nan 8.270 nan 0.000 0.465 62 Q N 0.775 120.721 119.800 0.243 0.000 2.632 62 Q HA -0.109 4.231 4.340 0.000 0.000 0.220 62 Q C -0.247 175.807 176.000 0.089 0.000 0.980 62 Q CA 1.022 56.949 55.803 0.207 0.000 0.934 62 Q CB 0.061 28.891 28.738 0.153 0.000 0.979 62 Q HN 0.065 nan 8.270 nan 0.000 0.557 63 K N 0.482 120.914 120.400 0.053 0.000 2.098 63 K HA 0.430 4.750 4.320 0.000 0.000 0.244 63 K C 0.693 177.288 176.600 -0.008 0.000 1.014 63 K CA -0.030 56.269 56.287 0.019 0.000 0.917 63 K CB 0.797 33.307 32.500 0.017 0.000 1.072 63 K HN 0.267 nan 8.250 nan 0.000 0.477 64 G N -0.101 108.692 108.800 -0.011 0.000 2.226 64 G HA2 -0.205 3.755 3.960 0.000 0.000 0.176 64 G HA3 -0.205 3.755 3.960 0.000 0.000 0.176 64 G C 0.306 175.189 174.900 -0.027 0.000 1.042 64 G CA 0.504 45.591 45.100 -0.022 0.000 0.732 64 G HN 0.646 nan 8.290 nan 0.000 0.494 65 T N -4.548 109.994 114.554 -0.019 0.000 3.074 65 T HA 0.438 4.788 4.350 0.000 0.000 0.258 65 T C 2.347 177.041 174.700 -0.011 0.000 0.891 65 T CA 1.622 63.711 62.100 -0.019 0.000 0.867 65 T CB 0.215 69.070 68.868 -0.021 0.000 1.261 65 T HN 2.039 nan 8.240 nan 0.000 0.537 66 G N 2.266 111.062 108.800 -0.005 0.000 2.269 66 G HA2 -0.340 3.620 3.960 0.000 0.000 0.277 66 G HA3 -0.340 3.620 3.960 0.000 0.000 0.277 66 G C 0.149 175.050 174.900 0.002 0.000 1.008 66 G CA 0.792 45.892 45.100 -0.001 0.000 0.774 66 G HN 0.898 nan 8.290 nan 0.000 0.511 67 R N -0.779 119.722 120.500 0.002 0.000 2.721 67 R HA 0.632 4.972 4.340 0.000 0.000 0.272 67 R C -0.177 176.128 176.300 0.008 0.000 1.721 67 R CA 0.307 56.410 56.100 0.005 0.000 1.325 67 R CB 0.318 30.619 30.300 0.001 0.000 1.271 67 R HN 0.896 nan 8.270 nan 0.000 0.556 68 A N 1.781 124.610 122.820 0.015 0.000 2.602 68 A HA 0.660 4.980 4.320 0.000 0.000 0.290 68 A C -0.669 176.930 177.584 0.024 0.000 1.114 68 A CA -0.672 51.378 52.037 0.021 0.000 0.683 68 A CB 1.860 20.880 19.000 0.034 0.000 1.281 68 A HN 0.493 nan 8.150 nan 0.000 0.416 69 R N -0.705 119.809 120.500 0.023 0.000 2.851 69 R HA 0.199 4.539 4.340 0.000 0.000 0.177 69 R C 0.128 176.441 176.300 0.021 0.000 0.888 69 R CA 1.449 57.566 56.100 0.029 0.000 1.326 69 R CB 0.076 30.399 30.300 0.038 0.000 1.668 69 R HN 1.187 nan 8.270 nan 0.000 0.575 70 S N -2.269 113.417 115.700 -0.023 0.000 2.627 70 S HA 0.745 5.215 4.470 0.000 0.000 0.283 70 S C 0.320 174.833 174.600 -0.145 0.000 1.127 70 S CA -0.065 58.080 58.200 -0.091 0.000 0.863 70 S CB 2.209 65.283 63.200 -0.211 0.000 1.121 70 S HN 0.183 nan 8.310 nan 0.000 0.479 71 G N 0.033 108.704 108.800 -0.214 0.000 4.260 71 G HA2 0.107 4.067 3.960 0.000 0.000 0.204 71 G HA3 0.107 4.067 3.960 0.000 0.000 0.204 71 G C 0.777 175.446 174.900 -0.385 0.000 0.952 71 G CA 0.355 45.274 45.100 -0.301 0.000 0.815 71 G HN 1.151 nan 8.290 nan 0.000 0.465 72 S N 0.750 116.307 115.700 -0.238 0.000 2.442 72 S HA -0.043 4.427 4.470 0.000 0.000 0.236 72 S C 2.103 176.609 174.600 -0.156 0.000 1.007 72 S CA 1.066 59.178 58.200 -0.148 0.000 0.965 72 S CB 0.086 63.287 63.200 0.002 0.000 0.773 72 S HN 0.786 nan 8.310 nan 0.000 0.504 73 I N -0.553 119.914 120.570 -0.172 0.000 4.701 73 I HA -0.314 3.856 4.170 0.000 0.000 0.046 73 I C 0.078 176.208 176.117 0.023 0.000 0.626 73 I CA 2.315 63.546 61.300 -0.114 0.000 0.723 73 I CB -2.163 35.726 38.000 -0.185 0.000 0.675 73 I HN 0.712 nan 8.210 nan 0.000 0.157 74 K N 1.834 122.235 120.400 0.003 0.000 2.545 74 K HA 0.712 5.032 4.320 0.000 0.000 0.252 74 K C -0.172 176.438 176.600 0.017 0.000 0.948 74 K CA 0.084 56.392 56.287 0.035 0.000 0.827 74 K CB 2.195 34.708 32.500 0.021 0.000 1.128 74 K HN 0.445 nan 8.250 nan 0.000 0.429 75 S N 3.205 118.922 115.700 0.030 0.000 3.162 75 S HA -0.074 4.396 4.470 0.000 0.000 0.840 75 S C -1.197 173.408 174.600 0.008 0.000 0.985 75 S CA -0.000 58.229 58.200 0.049 0.000 1.295 75 S CB 0.035 63.343 63.200 0.179 0.000 1.006 75 S HN 0.765 nan 8.310 nan 0.000 0.370 76 P HA 0.041 nan 4.420 nan 0.000 0.229 76 P C 1.523 178.735 177.300 -0.147 0.000 1.160 76 P CA 0.696 63.738 63.100 -0.097 0.000 0.777 76 P CB -0.006 31.609 31.700 -0.141 0.000 0.814 77 I N -1.027 119.404 120.570 -0.231 0.000 2.071 77 I HA -0.207 3.963 4.170 0.000 0.000 0.214 77 I C 2.310 178.212 176.117 -0.357 0.000 1.020 77 I CA 1.309 62.345 61.300 -0.440 0.000 1.334 77 I CB -1.335 36.151 38.000 -0.855 0.000 1.073 77 I HN -0.056 nan 8.210 nan 0.000 0.388 78 W N 1.218 122.491 121.300 -0.046 0.000 1.401 78 W HA -0.066 4.594 4.660 0.000 0.000 0.277 78 W C 1.139 177.637 176.519 -0.035 0.000 1.300 78 W CA 0.207 57.530 57.345 -0.037 0.000 1.764 78 W CB -0.682 28.757 29.460 -0.036 0.000 1.549 78 W HN 0.151 nan 8.180 nan 0.000 0.865 79 R N -0.476 120.162 120.500 0.230 0.000 2.596 79 R HA 0.251 4.591 4.340 0.000 0.000 0.267 79 R C 0.895 177.237 176.300 0.069 0.000 1.026 79 R CA 0.118 56.291 56.100 0.121 0.000 1.087 79 R CB 1.144 31.515 30.300 0.118 0.000 1.132 79 R HN 0.444 nan 8.270 nan 0.000 0.531 80 S N -1.678 114.048 115.700 0.044 0.000 2.675 80 S HA -0.183 4.287 4.470 0.000 0.000 0.258 80 S C 0.054 174.663 174.600 0.014 0.000 1.282 80 S CA 1.433 59.649 58.200 0.025 0.000 1.471 80 S CB -0.700 62.514 63.200 0.023 0.000 1.848 80 S HN 1.035 nan 8.310 nan 0.000 0.655 81 G N -1.607 107.199 108.800 0.010 0.000 2.623 81 G HA2 0.686 4.646 3.960 0.000 0.000 0.290 81 G HA3 0.686 4.646 3.960 0.000 0.000 0.290 81 G C -0.403 174.478 174.900 -0.032 0.000 1.437 81 G CA 0.221 45.316 45.100 -0.009 0.000 0.798 81 G HN 1.146 nan 8.290 nan 0.000 0.488 82 G N -1.877 106.889 108.800 -0.056 0.000 2.753 82 G HA2 0.607 4.567 3.960 0.000 0.000 0.303 82 G HA3 0.607 4.567 3.960 0.000 0.000 0.303 82 G C -0.954 173.910 174.900 -0.059 0.000 1.242 82 G CA 0.090 45.164 45.100 -0.043 0.000 0.810 82 G HN 1.506 nan 8.290 nan 0.000 0.515 83 V N 1.710 121.604 119.914 -0.033 0.000 2.409 83 V HA 0.334 4.454 4.120 0.000 0.000 0.270 83 V C 1.760 177.804 176.094 -0.084 0.000 1.019 83 V CA 1.355 63.638 62.300 -0.029 0.000 1.066 83 V CB 0.680 32.519 31.823 0.027 0.000 1.021 83 V HN 0.945 nan 8.190 nan 0.000 0.476 84 T N 6.824 121.239 114.554 -0.231 0.000 2.951 84 T HA -0.002 4.348 4.350 0.000 0.000 0.268 84 T C 0.698 175.201 174.700 -0.329 0.000 1.073 84 T CA 0.873 62.751 62.100 -0.370 0.000 1.134 84 T CB -0.296 68.238 68.868 -0.556 0.000 0.884 84 T HN 0.549 nan 8.240 nan 0.000 0.479 85 F N 1.707 121.640 119.950 -0.027 0.000 2.640 85 F HA 0.584 5.111 4.527 0.000 0.000 0.354 85 F C 1.321 177.110 175.800 -0.019 0.000 1.213 85 F CA -0.674 57.312 58.000 -0.024 0.000 1.314 85 F CB -0.985 38.002 39.000 -0.022 0.000 1.679 85 F HN 0.253 nan 8.300 nan 0.000 0.622 86 A N 1.126 124.012 122.820 0.110 0.000 3.721 86 A HA -0.139 4.181 4.320 0.000 0.000 0.270 86 A C 1.837 179.451 177.584 0.050 0.000 1.036 86 A CA 1.299 53.377 52.037 0.067 0.000 1.102 86 A CB -1.916 17.126 19.000 0.071 0.000 1.100 86 A HN 1.915 nan 8.150 nan 0.000 0.887 87 A N -2.646 120.210 122.820 0.060 0.000 3.132 87 A HA -0.272 4.048 4.320 0.000 0.000 0.266 87 A C 0.469 178.073 177.584 0.034 0.000 1.216 87 A CA 2.224 54.285 52.037 0.040 0.000 0.985 87 A CB -2.081 16.931 19.000 0.019 0.000 1.102 87 A HN 1.548 nan 8.150 nan 0.000 0.833 88 R N 0.381 120.903 120.500 0.037 0.000 2.537 88 R HA 0.316 4.656 4.340 0.000 0.000 0.281 88 R C -2.104 174.211 176.300 0.025 0.000 0.988 88 R CA -0.110 56.006 56.100 0.027 0.000 1.077 88 R CB 0.065 30.379 30.300 0.023 0.000 0.932 88 R HN 0.446 nan 8.270 nan 0.000 0.409 89 P HA 0.006 nan 4.420 nan 0.000 0.279 89 P C -0.621 176.693 177.300 0.024 0.000 1.318 89 P CA -0.250 62.862 63.100 0.022 0.000 0.819 89 P CB 0.996 32.708 31.700 0.019 0.000 0.927 90 Q N 1.034 120.848 119.800 0.024 0.000 2.387 90 Q HA -0.034 4.306 4.340 0.000 0.000 0.211 90 Q C -0.202 175.831 176.000 0.055 0.000 0.952 90 Q CA -0.205 55.614 55.803 0.027 0.000 0.957 90 Q CB -0.529 28.216 28.738 0.011 0.000 1.002 90 Q HN 0.297 nan 8.270 nan 0.000 0.502 91 D N 1.911 122.343 120.400 0.053 0.000 2.419 91 D HA -0.138 4.502 4.640 0.000 0.000 0.281 91 D C -1.195 175.173 176.300 0.113 0.000 1.398 91 D CA 0.531 54.567 54.000 0.060 0.000 1.047 91 D CB -0.114 40.708 40.800 0.035 0.000 1.115 91 D HN 0.360 nan 8.370 nan 0.000 0.540 92 H N 1.952 121.017 119.070 -0.007 0.000 2.970 92 H HA 0.312 4.868 4.556 0.000 0.000 0.315 92 H C -1.016 174.308 175.328 -0.008 0.000 0.992 92 H CA -0.725 55.319 56.048 -0.007 0.000 1.363 92 H CB 1.016 30.773 29.762 -0.008 0.000 1.532 92 H HN 0.111 nan 8.280 nan 0.000 0.514 93 S N 4.615 120.053 115.700 -0.438 0.000 2.503 93 S HA 0.029 4.499 4.470 0.000 0.000 0.317 93 S C -0.082 174.208 174.600 -0.517 0.000 1.162 93 S CA -0.541 57.445 58.200 -0.358 0.000 1.124 93 S CB -0.147 62.925 63.200 -0.212 0.000 1.207 93 S HN 0.601 nan 8.310 nan 0.000 0.538 94 Q N 4.052 123.644 119.800 -0.347 0.000 2.409 94 Q HA 0.058 4.398 4.340 0.000 0.000 0.240 94 Q C 0.315 176.276 176.000 -0.064 0.000 1.226 94 Q CA 0.147 55.847 55.803 -0.171 0.000 0.895 94 Q CB 0.373 29.103 28.738 -0.014 0.000 1.491 94 Q HN 0.541 nan 8.270 nan 0.000 0.509 95 K N 2.082 122.447 120.400 -0.057 0.000 2.326 95 K HA 0.170 4.490 4.320 0.000 0.000 0.275 95 K C -0.152 176.476 176.600 0.046 0.000 1.018 95 K CA -0.149 56.131 56.287 -0.011 0.000 0.962 95 K CB 0.762 33.254 32.500 -0.012 0.000 0.953 95 K HN 0.341 nan 8.250 nan 0.000 0.475 96 V N 1.086 121.053 119.914 0.088 0.000 2.713 96 V HA 0.498 4.618 4.120 0.000 0.000 0.307 96 V C -0.452 175.717 176.094 0.126 0.000 1.052 96 V CA -1.094 61.283 62.300 0.129 0.000 0.967 96 V CB 1.556 33.504 31.823 0.207 0.000 1.019 96 V HN 0.684 nan 8.190 nan 0.000 0.459 97 N N 2.070 120.841 118.700 0.118 0.000 2.443 97 N HA 0.330 5.070 4.740 0.000 0.000 0.295 97 N C 0.648 176.253 175.510 0.159 0.000 1.076 97 N CA -0.570 52.542 53.050 0.103 0.000 0.919 97 N CB 1.801 40.327 38.487 0.065 0.000 1.176 97 N HN 0.892 nan 8.380 nan 0.000 0.487 98 K N 1.541 122.010 120.400 0.115 0.000 2.077 98 K HA -0.183 4.137 4.320 0.000 0.000 0.213 98 K C 0.511 177.190 176.600 0.133 0.000 1.051 98 K CA 1.594 57.942 56.287 0.101 0.000 0.929 98 K CB 0.132 32.652 32.500 0.033 0.000 0.715 98 K HN 0.386 nan 8.250 nan 0.000 0.451 99 K N -0.025 120.427 120.400 0.088 0.000 2.458 99 K HA 0.079 4.399 4.320 0.000 0.000 0.194 99 K C 1.588 178.225 176.600 0.061 0.000 1.024 99 K CA 0.026 56.349 56.287 0.060 0.000 1.108 99 K CB 0.165 32.668 32.500 0.005 0.000 0.846 99 K HN 0.285 nan 8.250 nan 0.000 0.518 100 M N -0.514 119.141 119.600 0.091 0.000 2.549 100 M HA -0.116 4.364 4.480 0.000 0.000 0.260 100 M C 0.810 177.059 176.300 -0.085 0.000 1.076 100 M CA 1.529 56.827 55.300 -0.003 0.000 1.090 100 M CB -0.151 32.422 32.600 -0.045 0.000 1.418 100 M HN 0.169 nan 8.290 nan 0.000 0.486 101 Y N -0.311 119.984 120.300 -0.009 0.000 2.500 101 Y HA 0.118 4.669 4.550 0.000 0.000 0.270 101 Y C 1.014 176.897 175.900 -0.029 0.000 1.134 101 Y CA 0.434 58.526 58.100 -0.013 0.000 1.293 101 Y CB 0.476 38.935 38.460 -0.002 0.000 1.063 101 Y HN 0.072 nan 8.280 nan 0.000 0.534 102 R N -0.364 120.190 120.500 0.089 0.000 2.579 102 R HA 0.282 4.622 4.340 0.000 0.000 0.386 102 R C -0.145 176.097 176.300 -0.097 0.000 1.065 102 R CA 0.081 56.174 56.100 -0.011 0.000 1.143 102 R CB 0.855 31.145 30.300 -0.017 0.000 1.357 102 R HN 0.170 nan 8.270 nan 0.000 0.644 103 G N 1.051 109.808 108.800 -0.071 0.000 2.587 103 G HA2 -0.254 3.706 3.960 0.000 0.000 0.245 103 G HA3 -0.254 3.706 3.960 0.000 0.000 0.245 103 G C 0.621 175.512 174.900 -0.015 0.000 0.959 103 G CA -0.003 45.079 45.100 -0.029 0.000 1.268 103 G HN 0.455 nan 8.290 nan 0.000 0.448 104 A N 3.700 126.528 122.820 0.013 0.000 2.265 104 A HA 0.132 4.452 4.320 0.000 0.000 0.203 104 A C 2.333 179.935 177.584 0.030 0.000 1.285 104 A CA 1.410 53.481 52.037 0.057 0.000 0.839 104 A CB -0.156 18.909 19.000 0.107 0.000 0.758 104 A HN 1.638 nan 8.150 nan 0.000 0.502 105 L N -0.453 120.767 121.223 -0.006 0.000 2.082 105 L HA -0.303 4.037 4.340 0.000 0.000 0.223 105 L C 2.177 179.043 176.870 -0.007 0.000 1.086 105 L CA 2.863 57.683 54.840 -0.033 0.000 0.793 105 L CB -0.773 41.231 42.059 -0.092 0.000 0.896 105 L HN 0.474 nan 8.230 nan 0.000 0.441 106 K N -0.267 120.141 120.400 0.014 0.000 2.209 106 K HA -0.119 4.201 4.320 0.000 0.000 0.204 106 K C 2.074 178.694 176.600 0.033 0.000 1.048 106 K CA 1.191 57.494 56.287 0.028 0.000 0.940 106 K CB -0.325 32.198 32.500 0.038 0.000 0.729 106 K HN 0.276 nan 8.250 nan 0.000 0.451 107 S N 0.025 115.749 115.700 0.041 0.000 2.584 107 S HA -0.062 4.408 4.470 0.000 0.000 0.240 107 S C 1.337 175.962 174.600 0.042 0.000 0.975 107 S CA 0.383 58.610 58.200 0.044 0.000 0.949 107 S CB -0.457 62.774 63.200 0.052 0.000 0.761 107 S HN 0.220 nan 8.310 nan 0.000 0.536 108 I N 1.755 122.347 120.570 0.036 0.000 2.208 108 I HA -0.209 3.961 4.170 0.000 0.000 0.245 108 I C 1.874 178.011 176.117 0.032 0.000 1.097 108 I CA 0.949 62.269 61.300 0.034 0.000 1.363 108 I CB -0.664 37.350 38.000 0.024 0.000 1.051 108 I HN 0.416 nan 8.210 nan 0.000 0.413 109 L N -1.904 119.336 121.223 0.029 0.000 2.450 109 L HA -0.085 4.255 4.340 0.000 0.000 0.225 109 L C 2.029 178.913 176.870 0.024 0.000 1.145 109 L CA 1.482 56.337 54.840 0.025 0.000 0.801 109 L CB -2.119 39.953 42.059 0.022 0.000 0.924 109 L HN 0.128 nan 8.230 nan 0.000 0.447 110 S N -1.327 114.390 115.700 0.028 0.000 2.511 110 S HA 0.097 4.567 4.470 0.000 0.000 0.214 110 S C 1.688 176.312 174.600 0.040 0.000 0.997 110 S CA 0.019 58.235 58.200 0.027 0.000 0.908 110 S CB 0.022 63.234 63.200 0.020 0.000 0.803 110 S HN 0.604 nan 8.310 nan 0.000 0.504 111 E N 0.953 121.183 120.200 0.051 0.000 2.046 111 E HA -0.031 4.319 4.350 0.000 0.000 0.190 111 E C 1.681 178.301 176.600 0.034 0.000 0.982 111 E CA 1.021 57.456 56.400 0.059 0.000 0.800 111 E CB -0.067 29.671 29.700 0.063 0.000 0.756 111 E HN 0.464 nan 8.360 nan 0.000 0.449 112 L N -0.201 121.037 121.223 0.025 0.000 2.115 112 L HA 0.000 4.340 4.340 0.000 0.000 0.200 112 L C 2.064 178.944 176.870 0.017 0.000 1.094 112 L CA 0.331 55.182 54.840 0.017 0.000 0.769 112 L CB -0.349 41.719 42.059 0.016 0.000 0.931 112 L HN -0.021 nan 8.230 nan 0.000 0.455 113 V N -0.437 119.488 119.914 0.017 0.000 1.878 113 V HA -0.447 3.673 4.120 0.000 0.000 0.079 113 V C 1.537 177.637 176.094 0.011 0.000 0.474 113 V CA 2.286 64.594 62.300 0.014 0.000 1.423 113 V CB -0.753 31.079 31.823 0.015 0.000 1.673 113 V HN 0.640 nan 8.190 nan 0.000 0.860 114 R N -1.919 118.587 120.500 0.011 0.000 2.544 114 R HA 0.322 4.662 4.340 0.000 0.000 0.303 114 R C 1.305 177.610 176.300 0.009 0.000 0.939 114 R CA 0.654 56.759 56.100 0.009 0.000 1.102 114 R CB 0.576 30.881 30.300 0.008 0.000 1.440 114 R HN 0.487 nan 8.270 nan 0.000 0.532 115 Q N -0.160 119.647 119.800 0.011 0.000 1.932 115 Q HA 0.042 4.382 4.340 0.000 0.000 0.191 115 Q C -0.570 175.439 176.000 0.017 0.000 0.777 115 Q CA 0.204 56.014 55.803 0.013 0.000 0.953 115 Q CB 0.825 29.570 28.738 0.013 0.000 1.231 115 Q HN 0.333 nan 8.270 nan 0.000 0.418 116 D N -1.427 118.983 120.400 0.017 0.000 2.845 116 D HA -0.026 4.614 4.640 0.000 0.000 0.155 116 D C 1.355 177.667 176.300 0.020 0.000 1.490 116 D CA -0.166 53.848 54.000 0.023 0.000 1.548 116 D CB -0.344 40.471 40.800 0.025 0.000 1.523 116 D HN 0.092 nan 8.370 nan 0.000 0.233 117 R N 2.394 122.904 120.500 0.017 0.000 2.316 117 R HA -0.051 4.289 4.340 0.000 0.000 0.232 117 R C 1.038 177.339 176.300 0.002 0.000 1.137 117 R CA 0.204 56.311 56.100 0.011 0.000 1.012 117 R CB -1.728 28.579 30.300 0.012 0.000 0.859 117 R HN 0.424 nan 8.270 nan 0.000 0.474 118 L N 2.708 123.933 121.223 0.003 0.000 4.256 118 L HA -0.164 4.176 4.340 0.000 0.000 0.482 118 L C -0.012 176.853 176.870 -0.009 0.000 1.056 118 L CA 0.067 54.907 54.840 -0.001 0.000 0.622 118 L CB -1.031 41.028 42.059 -0.000 0.000 1.418 118 L HN 0.170 nan 8.230 nan 0.000 0.738 119 I N 1.368 121.935 120.570 -0.005 0.000 3.197 119 I HA -0.140 4.030 4.170 0.000 0.000 0.293 119 I C 1.333 177.446 176.117 -0.006 0.000 1.227 119 I CA 1.129 62.426 61.300 -0.006 0.000 1.369 119 I CB -0.888 37.112 38.000 -0.000 0.000 1.441 119 I HN 0.455 nan 8.210 nan 0.000 0.539 120 V N 5.751 125.658 119.914 -0.011 0.000 5.259 120 V HA 0.592 4.712 4.120 0.000 0.000 0.124 120 V C 0.181 176.276 176.094 0.002 0.000 0.982 120 V CA 0.349 62.645 62.300 -0.006 0.000 1.320 120 V CB 0.977 32.791 31.823 -0.015 0.000 2.066 120 V HN 0.423 nan 8.190 nan 0.000 0.512 121 V N -0.647 119.261 119.914 -0.009 0.000 3.178 121 V HA 0.706 4.826 4.120 0.000 0.000 0.302 121 V C -0.712 175.376 176.094 -0.010 0.000 1.262 121 V CA -0.469 61.847 62.300 0.027 0.000 1.030 121 V CB 1.808 33.675 31.823 0.072 0.000 1.074 121 V HN 1.022 nan 8.190 nan 0.000 0.438 122 E N 1.891 122.138 120.200 0.080 0.000 2.376 122 E HA 0.331 4.681 4.350 0.000 0.000 0.254 122 E C 0.012 176.624 176.600 0.019 0.000 1.213 122 E CA -0.586 55.850 56.400 0.060 0.000 0.945 122 E CB 1.163 30.941 29.700 0.129 0.000 1.057 122 E HN 0.734 nan 8.360 nan 0.000 0.479 123 K N -0.044 120.357 120.400 0.000 0.000 2.296 123 K HA -0.019 4.301 4.320 0.000 0.000 0.200 123 K C 1.884 178.477 176.600 -0.011 0.000 1.048 123 K CA 0.949 57.170 56.287 -0.109 0.000 0.966 123 K CB -0.590 31.813 32.500 -0.163 0.000 0.754 123 K HN 0.503 nan 8.250 nan 0.000 0.466 124 F N 1.308 121.280 119.950 0.036 0.000 2.176 124 F HA -0.253 4.274 4.527 0.000 0.000 0.301 124 F C 1.860 177.699 175.800 0.065 0.000 1.071 124 F CA 1.050 59.080 58.000 0.050 0.000 1.289 124 F CB -1.108 37.907 39.000 0.025 0.000 1.028 124 F HN -0.183 nan 8.300 nan 0.000 0.494 125 S N 0.219 115.528 115.700 -0.651 0.000 2.420 125 S HA -0.141 4.329 4.470 0.000 0.000 0.237 125 S C 1.156 175.694 174.600 -0.104 0.000 1.023 125 S CA 0.766 58.692 58.200 -0.456 0.000 0.991 125 S CB -0.658 62.218 63.200 -0.540 0.000 0.792 125 S HN 0.352 nan 8.310 nan 0.000 0.488 126 V N 2.751 122.657 119.914 -0.015 0.000 2.872 126 V HA 0.004 4.124 4.120 0.000 0.000 0.307 126 V C 1.281 177.380 176.094 0.007 0.000 1.072 126 V CA -0.134 62.169 62.300 0.005 0.000 1.148 126 V CB 0.772 32.606 31.823 0.019 0.000 0.954 126 V HN 0.266 nan 8.190 nan 0.000 0.490 127 E N 5.044 125.235 120.200 -0.015 0.000 2.017 127 E HA -0.138 4.213 4.350 0.000 0.000 0.193 127 E C 1.833 178.435 176.600 0.004 0.000 0.997 127 E CA 1.890 58.287 56.400 -0.004 0.000 0.804 127 E CB -0.707 28.983 29.700 -0.016 0.000 0.757 127 E HN 0.867 nan 8.360 nan 0.000 0.448 128 A N 0.987 123.803 122.820 -0.007 0.000 2.147 128 A HA 0.107 4.427 4.320 0.000 0.000 0.211 128 A C -0.527 177.038 177.584 -0.032 0.000 1.160 128 A CA -0.082 51.936 52.037 -0.032 0.000 0.781 128 A CB -0.845 18.134 19.000 -0.033 0.000 0.842 128 A HN 0.133 nan 8.150 nan 0.000 0.475 129 P HA -0.119 nan 4.420 nan 0.000 0.221 129 P C 0.708 177.996 177.300 -0.020 0.000 1.145 129 P CA 1.266 64.355 63.100 -0.017 0.000 0.795 129 P CB 0.073 31.768 31.700 -0.009 0.000 0.775 130 K N -0.903 119.484 120.400 -0.022 0.000 3.147 130 K HA 0.166 4.486 4.320 0.000 0.000 0.214 130 K C 1.140 177.718 176.600 -0.038 0.000 1.221 130 K CA 0.002 56.273 56.287 -0.025 0.000 1.117 130 K CB -1.222 31.267 32.500 -0.018 0.000 1.278 130 K HN -0.264 nan 8.250 nan 0.000 0.479 131 T N 0.278 114.800 114.554 -0.052 0.000 2.869 131 T HA -0.161 4.189 4.350 0.000 0.000 0.270 131 T C 1.677 176.335 174.700 -0.069 0.000 1.082 131 T CA 1.346 63.399 62.100 -0.079 0.000 1.123 131 T CB -0.140 68.666 68.868 -0.104 0.000 0.856 131 T HN 0.326 nan 8.240 nan 0.000 0.499 132 K N 0.635 121.005 120.400 -0.050 0.000 2.144 132 K HA -0.169 4.151 4.320 0.000 0.000 0.209 132 K C 2.092 178.672 176.600 -0.034 0.000 1.047 132 K CA 1.364 57.628 56.287 -0.038 0.000 0.927 132 K CB -0.680 31.803 32.500 -0.028 0.000 0.716 132 K HN 0.419 nan 8.250 nan 0.000 0.454 133 L N 1.024 122.227 121.223 -0.033 0.000 2.141 133 L HA -0.097 4.243 4.340 0.000 0.000 0.209 133 L C 2.128 178.980 176.870 -0.031 0.000 1.094 133 L CA 1.119 55.943 54.840 -0.027 0.000 0.763 133 L CB -0.474 41.572 42.059 -0.022 0.000 0.908 133 L HN 0.125 nan 8.230 nan 0.000 0.437 134 L N -0.278 120.918 121.223 -0.045 0.000 2.450 134 L HA -0.082 4.258 4.340 0.000 0.000 0.224 134 L C 2.404 179.256 176.870 -0.030 0.000 1.149 134 L CA 1.384 56.197 54.840 -0.044 0.000 0.816 134 L CB -0.792 41.219 42.059 -0.080 0.000 0.932 134 L HN 0.344 nan 8.230 nan 0.000 0.449 135 A N -1.042 121.761 122.820 -0.028 0.000 1.883 135 A HA -0.315 4.005 4.320 0.000 0.000 0.217 135 A C 2.277 179.853 177.584 -0.012 0.000 1.186 135 A CA 1.958 53.985 52.037 -0.018 0.000 0.624 135 A CB -0.648 18.341 19.000 -0.018 0.000 0.822 135 A HN 0.604 nan 8.150 nan 0.000 0.444 136 Q N -0.391 119.401 119.800 -0.013 0.000 2.096 136 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 136 Q C 1.885 177.878 176.000 -0.011 0.000 0.982 136 Q CA 2.103 57.900 55.803 -0.010 0.000 0.850 136 Q CB -0.114 28.618 28.738 -0.010 0.000 0.901 136 Q HN 0.692 nan 8.270 nan 0.000 0.422 137 K N -0.234 120.156 120.400 -0.015 0.000 2.314 137 K HA -0.009 4.311 4.320 0.000 0.000 0.198 137 K C 1.596 178.187 176.600 -0.016 0.000 1.045 137 K CA 0.028 56.303 56.287 -0.021 0.000 0.988 137 K CB 0.194 32.674 32.500 -0.033 0.000 0.783 137 K HN 0.108 nan 8.250 nan 0.000 0.484 138 L N 1.446 122.665 121.223 -0.005 0.000 2.675 138 L HA -0.048 4.292 4.340 0.000 0.000 0.238 138 L C 0.865 177.737 176.870 0.002 0.000 1.155 138 L CA 1.063 55.907 54.840 0.006 0.000 0.881 138 L CB -0.062 42.008 42.059 0.017 0.000 1.008 138 L HN -0.099 nan 8.230 nan 0.000 0.443 139 K N -0.382 120.017 120.400 -0.003 0.000 2.525 139 K HA 0.017 4.337 4.320 0.000 0.000 0.192 139 K C 0.783 177.382 176.600 -0.002 0.000 1.029 139 K CA 0.361 56.647 56.287 -0.002 0.000 1.029 139 K CB -0.125 32.374 32.500 -0.002 0.000 0.814 139 K HN 0.423 nan 8.250 nan 0.000 0.503 140 D N 0.688 121.085 120.400 -0.006 0.000 2.262 140 D HA -0.037 4.603 4.640 0.000 0.000 0.212 140 D C 1.740 178.038 176.300 -0.003 0.000 0.964 140 D CA 0.574 54.570 54.000 -0.005 0.000 0.875 140 D CB -0.027 40.767 40.800 -0.010 0.000 0.996 140 D HN 0.302 nan 8.370 nan 0.000 0.497 141 M N -0.708 118.889 119.600 -0.005 0.000 2.659 141 M HA 0.360 4.841 4.480 0.000 0.000 0.243 141 M C 1.471 177.773 176.300 0.003 0.000 1.111 141 M CA 0.801 56.100 55.300 -0.001 0.000 1.070 141 M CB 0.203 32.801 32.600 -0.003 0.000 1.525 141 M HN -0.071 nan 8.290 nan 0.000 0.517 142 A N 1.621 124.442 122.820 0.003 0.000 4.696 142 A HA -0.311 4.009 4.320 0.000 0.000 0.255 142 A C 1.622 179.209 177.584 0.006 0.000 0.668 142 A CA 2.128 54.167 52.037 0.004 0.000 1.085 142 A CB -2.343 16.660 19.000 0.005 0.000 1.078 142 A HN 0.945 nan 8.150 nan 0.000 0.672 143 L N -3.033 118.195 121.223 0.008 0.000 2.450 143 L HA 0.107 4.447 4.340 0.000 0.000 0.224 143 L C 1.112 177.987 176.870 0.009 0.000 1.149 143 L CA 2.401 57.247 54.840 0.011 0.000 0.816 143 L CB -0.725 41.343 42.059 0.014 0.000 0.932 143 L HN 0.580 nan 8.230 nan 0.000 0.449 144 E N 0.413 120.617 120.200 0.006 0.000 4.217 144 E HA -0.459 3.891 4.350 0.000 0.000 0.199 144 E C 0.967 177.567 176.600 -0.001 0.000 1.296 144 E CA 2.479 58.880 56.400 0.002 0.000 2.222 144 E CB -1.239 28.461 29.700 0.001 0.000 1.890 144 E HN 0.984 nan 8.360 nan 0.000 0.299 145 D N -1.626 118.773 120.400 -0.001 0.000 2.460 145 D HA 0.134 4.774 4.640 0.000 0.000 0.263 145 D C 1.285 177.581 176.300 -0.007 0.000 1.209 145 D CA 0.378 54.373 54.000 -0.007 0.000 0.818 145 D CB -0.024 40.769 40.800 -0.011 0.000 1.239 145 D HN 0.145 nan 8.370 nan 0.000 0.530 146 V N 0.463 120.378 119.914 0.001 0.000 2.231 146 V HA -0.113 4.008 4.120 0.000 0.000 0.250 146 V C 0.740 176.826 176.094 -0.012 0.000 1.058 146 V CA 1.443 63.746 62.300 0.006 0.000 1.022 146 V CB -0.307 31.527 31.823 0.018 0.000 0.640 146 V HN 0.365 nan 8.190 nan 0.000 0.445 147 L N -0.354 120.855 121.223 -0.023 0.000 2.529 147 L HA 0.479 4.819 4.340 0.000 0.000 0.258 147 L C -0.377 176.471 176.870 -0.037 0.000 1.032 147 L CA 0.010 54.807 54.840 -0.071 0.000 0.899 147 L CB 1.211 43.201 42.059 -0.114 0.000 1.174 147 L HN 0.129 nan 8.230 nan 0.000 0.458 148 I N 6.087 126.642 120.570 -0.025 0.000 2.397 148 I HA 0.113 4.283 4.170 0.000 0.000 0.291 148 I C 0.329 176.549 176.117 0.173 0.000 1.125 148 I CA 0.354 61.687 61.300 0.055 0.000 1.961 148 I CB -0.844 37.142 38.000 -0.022 0.000 1.508 148 I HN 0.467 nan 8.210 nan 0.000 0.886 149 I N -0.400 120.253 120.570 0.139 0.000 3.100 149 I HA 0.611 4.781 4.170 0.000 0.000 0.312 149 I C 0.803 176.910 176.117 -0.017 0.000 1.063 149 I CA -0.651 60.720 61.300 0.120 0.000 1.031 149 I CB 1.785 39.788 38.000 0.005 0.000 1.243 149 I HN 0.154 nan 8.210 nan 0.000 0.483 150 T N -2.680 111.743 114.554 -0.218 0.000 3.074 150 T HA 0.275 4.625 4.350 0.000 0.000 0.258 150 T C 1.219 175.796 174.700 -0.204 0.000 0.891 150 T CA 0.287 62.189 62.100 -0.330 0.000 0.867 150 T CB 0.142 68.581 68.868 -0.716 0.000 1.261 150 T HN 1.400 nan 8.240 nan 0.000 0.537 151 G N 2.610 111.323 108.800 -0.146 0.000 2.386 151 G HA2 -0.263 3.697 3.960 0.000 0.000 0.295 151 G HA3 -0.263 3.697 3.960 0.000 0.000 0.295 151 G C 0.138 174.995 174.900 -0.072 0.000 0.979 151 G CA 0.895 45.949 45.100 -0.077 0.000 1.193 151 G HN 0.717 nan 8.290 nan 0.000 0.508 152 E N -0.643 119.503 120.200 -0.091 0.000 3.281 152 E HA 0.571 4.921 4.350 0.000 0.000 0.467 152 E C 2.056 178.636 176.600 -0.033 0.000 0.293 152 E CA 0.281 56.640 56.400 -0.068 0.000 2.729 152 E CB 0.097 29.737 29.700 -0.100 0.000 2.276 152 E HN 0.804 nan 8.360 nan 0.000 0.424 153 L N -2.338 118.871 121.223 -0.022 0.000 3.923 153 L HA 0.497 4.837 4.340 0.000 0.000 0.374 153 L C -0.448 176.423 176.870 0.002 0.000 1.137 153 L CA -0.401 54.435 54.840 -0.007 0.000 1.351 153 L CB 0.761 42.817 42.059 -0.004 0.000 1.720 153 L HN 0.042 nan 8.230 nan 0.000 0.634 154 D N 1.475 121.878 120.400 0.005 0.000 2.450 154 D HA 0.194 4.834 4.640 0.000 0.000 0.238 154 D C -0.954 175.364 176.300 0.030 0.000 1.020 154 D CA -0.381 53.629 54.000 0.017 0.000 1.010 154 D CB 2.290 43.102 40.800 0.019 0.000 1.342 154 D HN 0.111 nan 8.370 nan 0.000 0.530 155 E N 1.570 121.790 120.200 0.034 0.000 2.081 155 E HA 0.018 4.368 4.350 0.000 0.000 0.270 155 E C -0.752 175.882 176.600 0.057 0.000 1.180 155 E CA 0.147 56.573 56.400 0.043 0.000 0.926 155 E CB 0.049 29.768 29.700 0.032 0.000 1.035 155 E HN 0.262 nan 8.360 nan 0.000 0.418 156 N N 3.593 122.341 118.700 0.080 0.000 2.972 156 N HA 0.174 4.914 4.740 0.000 0.000 0.262 156 N C 0.553 176.136 175.510 0.122 0.000 1.478 156 N CA -0.554 52.558 53.050 0.102 0.000 0.841 156 N CB 1.032 39.593 38.487 0.123 0.000 1.512 156 N HN 0.382 nan 8.380 nan 0.000 0.548 157 L N 0.810 122.105 121.223 0.120 0.000 2.622 157 L HA 0.065 4.405 4.340 0.000 0.000 0.233 157 L C 1.611 178.517 176.870 0.060 0.000 1.156 157 L CA 0.420 55.306 54.840 0.076 0.000 0.866 157 L CB -0.369 41.725 42.059 0.058 0.000 0.980 157 L HN 0.473 nan 8.230 nan 0.000 0.448 158 F N 0.170 120.119 119.950 -0.000 0.000 2.699 158 F HA -0.120 4.407 4.527 0.000 0.000 0.298 158 F C 1.956 177.748 175.800 -0.014 0.000 1.154 158 F CA 0.627 58.619 58.000 -0.013 0.000 1.457 158 F CB 0.174 39.165 39.000 -0.015 0.000 1.106 158 F HN -0.020 nan 8.300 nan 0.000 0.585 159 L N -0.046 121.195 121.223 0.030 0.000 2.353 159 L HA -0.164 4.176 4.340 0.000 0.000 0.220 159 L C 2.559 179.364 176.870 -0.108 0.000 1.133 159 L CA 1.465 56.296 54.840 -0.014 0.000 0.798 159 L CB -1.951 40.123 42.059 0.026 0.000 0.922 159 L HN 0.269 nan 8.230 nan 0.000 0.445 160 A N -0.072 122.650 122.820 -0.165 0.000 2.125 160 A HA -0.108 4.212 4.320 0.000 0.000 0.219 160 A C 2.504 179.953 177.584 -0.225 0.000 1.156 160 A CA 1.228 53.165 52.037 -0.167 0.000 0.671 160 A CB -0.361 18.540 19.000 -0.165 0.000 0.794 160 A HN 0.400 nan 8.150 nan 0.000 0.459 161 A N 0.691 123.293 122.820 -0.363 0.000 2.042 161 A HA -0.191 4.129 4.320 0.000 0.000 0.222 161 A C 1.962 179.447 177.584 -0.165 0.000 1.167 161 A CA 1.989 53.816 52.037 -0.350 0.000 0.649 161 A CB -0.323 18.385 19.000 -0.486 0.000 0.809 161 A HN 0.697 nan 8.150 nan 0.000 0.457 162 R N 0.510 120.943 120.500 -0.112 0.000 2.468 162 R HA 0.085 4.426 4.340 0.000 0.000 0.280 162 R C 0.900 177.183 176.300 -0.029 0.000 0.963 162 R CA 0.517 56.581 56.100 -0.060 0.000 1.083 162 R CB -1.153 29.122 30.300 -0.043 0.000 1.200 162 R HN 0.558 nan 8.270 nan 0.000 0.541 163 N N 0.702 119.375 118.700 -0.045 0.000 2.513 163 N HA -0.175 4.565 4.740 0.000 0.000 0.187 163 N C 0.721 176.228 175.510 -0.004 0.000 1.056 163 N CA 1.037 54.071 53.050 -0.027 0.000 0.907 163 N CB 0.086 38.547 38.487 -0.044 0.000 0.954 163 N HN 0.425 nan 8.380 nan 0.000 0.445 164 L N -1.591 119.637 121.223 0.009 0.000 2.858 164 L HA 0.220 4.560 4.340 0.000 0.000 0.251 164 L C 0.923 177.865 176.870 0.121 0.000 1.149 164 L CA 0.308 55.170 54.840 0.037 0.000 0.955 164 L CB -0.109 41.959 42.059 0.015 0.000 1.289 164 L HN 0.440 nan 8.230 nan 0.000 0.542 165 H N -2.644 116.411 119.070 -0.026 0.000 4.559 165 H HA -0.293 4.263 4.556 0.000 0.000 0.107 165 H C 0.758 176.065 175.328 -0.034 0.000 0.630 165 H CA 0.726 56.761 56.048 -0.022 0.000 0.882 165 H CB -0.399 29.356 29.762 -0.011 0.000 0.402 165 H HN -0.102 nan 8.280 nan 0.000 0.799 166 K N -0.294 119.911 120.400 -0.326 0.000 9.946 166 K HA -0.259 4.061 4.320 0.000 0.000 0.466 166 K C 0.721 177.005 176.600 -0.526 0.000 0.475 166 K CA 2.937 59.009 56.287 -0.359 0.000 1.661 166 K CB -1.973 30.416 32.500 -0.186 0.000 0.801 166 K HN 0.856 nan 8.250 nan 0.000 1.159 167 V N -2.826 116.863 119.914 -0.374 0.000 3.258 167 V HA 0.409 4.529 4.120 0.000 0.000 0.299 167 V C 0.136 176.145 176.094 -0.141 0.000 1.376 167 V CA -0.456 61.669 62.300 -0.292 0.000 1.063 167 V CB 1.919 33.563 31.823 -0.298 0.000 1.103 167 V HN 0.216 nan 8.190 nan 0.000 0.451 168 D N -0.238 120.122 120.400 -0.068 0.000 2.378 168 D HA 0.110 4.750 4.640 0.000 0.000 0.222 168 D C 1.604 177.905 176.300 0.001 0.000 0.980 168 D CA 1.678 55.672 54.000 -0.009 0.000 0.907 168 D CB 0.436 41.249 40.800 0.022 0.000 0.899 168 D HN 0.818 nan 8.370 nan 0.000 0.527 169 V N -0.673 119.234 119.914 -0.011 0.000 0.500 169 V HA -0.493 3.627 4.120 0.000 0.000 0.092 169 V C 1.584 177.699 176.094 0.034 0.000 2.319 169 V CA 1.963 64.279 62.300 0.027 0.000 3.608 169 V CB -0.593 31.275 31.823 0.074 0.000 0.893 169 V HN 0.196 nan 8.190 nan 0.000 0.936 170 R N -1.008 119.516 120.500 0.039 0.000 1.247 170 R HA -0.398 3.942 4.340 0.000 0.000 0.031 170 R C 1.205 177.529 176.300 0.040 0.000 0.958 170 R CA 3.578 59.704 56.100 0.042 0.000 1.979 170 R CB -2.007 28.322 30.300 0.049 0.000 0.185 170 R HN 1.013 nan 8.270 nan 0.000 0.728 171 D N -1.345 119.073 120.400 0.031 0.000 4.539 171 D HA -0.279 4.362 4.640 0.000 0.000 0.229 171 D C 0.085 176.392 176.300 0.011 0.000 0.808 171 D CA 3.328 57.336 54.000 0.013 0.000 1.904 171 D CB -1.462 39.352 40.800 0.024 0.000 1.096 171 D HN 0.876 nan 8.370 nan 0.000 0.404 172 A N -0.096 122.734 122.820 0.017 0.000 2.526 172 A HA 0.422 4.742 4.320 0.000 0.000 0.287 172 A C 1.374 178.966 177.584 0.013 0.000 1.232 172 A CA 1.839 53.883 52.037 0.012 0.000 0.900 172 A CB -0.772 18.236 19.000 0.014 0.000 1.077 172 A HN 0.744 nan 8.150 nan 0.000 0.535 173 T N 1.779 116.339 114.554 0.010 0.000 13.450 173 T HA -0.268 4.082 4.350 0.000 0.000 0.419 173 T C 1.200 175.915 174.700 0.025 0.000 1.441 173 T CA 2.269 64.376 62.100 0.012 0.000 2.355 173 T CB -1.648 67.222 68.868 0.003 0.000 2.797 173 T HN 1.923 nan 8.240 nan 0.000 0.561 174 G N 1.072 109.890 108.800 0.030 0.000 2.494 174 G HA2 0.457 4.417 3.960 0.000 0.000 0.297 174 G HA3 0.457 4.417 3.960 0.000 0.000 0.297 174 G C 0.611 175.561 174.900 0.083 0.000 0.971 174 G CA -0.076 45.060 45.100 0.060 0.000 1.378 174 G HN 0.817 nan 8.290 nan 0.000 0.456 175 I N 1.603 122.226 120.570 0.088 0.000 3.456 175 I HA -0.040 4.130 4.170 0.000 0.000 0.291 175 I C 0.022 176.187 176.117 0.081 0.000 1.307 175 I CA -0.215 61.127 61.300 0.070 0.000 1.333 175 I CB -0.255 37.775 38.000 0.049 0.000 1.032 175 I HN 0.433 nan 8.210 nan 0.000 0.506 176 D N 0.928 121.406 120.400 0.130 0.000 3.861 176 D HA -0.176 4.464 4.640 0.000 0.000 0.222 176 D C -1.567 174.715 176.300 -0.030 0.000 1.063 176 D CA 0.047 54.132 54.000 0.141 0.000 1.163 176 D CB -0.119 40.805 40.800 0.207 0.000 0.765 176 D HN 0.216 nan 8.370 nan 0.000 0.383 177 P HA -0.216 nan 4.420 nan 0.000 0.218 177 P C 1.672 178.837 177.300 -0.226 0.000 1.152 177 P CA 1.414 64.352 63.100 -0.270 0.000 0.857 177 P CB 0.096 31.518 31.700 -0.462 0.000 0.787 178 V N -2.356 117.387 119.914 -0.286 0.000 3.284 178 V HA -0.153 3.967 4.120 0.000 0.000 0.273 178 V C 1.908 178.053 176.094 0.084 0.000 1.178 178 V CA 2.015 64.261 62.300 -0.090 0.000 1.177 178 V CB -1.815 29.982 31.823 -0.043 0.000 0.793 178 V HN 0.224 nan 8.190 nan 0.000 0.536 179 S N -0.556 115.188 115.700 0.073 0.000 2.503 179 S HA 0.170 4.640 4.470 0.000 0.000 0.217 179 S C 1.616 176.331 174.600 0.191 0.000 0.999 179 S CA 0.168 58.461 58.200 0.154 0.000 0.914 179 S CB -0.106 63.124 63.200 0.050 0.000 0.782 179 S HN 0.418 nan 8.310 nan 0.000 0.520 180 L N 1.290 122.563 121.223 0.083 0.000 2.552 180 L HA 0.492 4.832 4.340 0.000 0.000 0.227 180 L C 0.761 177.643 176.870 0.020 0.000 1.146 180 L CA 0.782 55.652 54.840 0.050 0.000 0.858 180 L CB -0.993 41.064 42.059 -0.004 0.000 0.969 180 L HN 0.513 nan 8.230 nan 0.000 0.451 181 I N -0.330 120.232 120.570 -0.014 0.000 2.534 181 I HA 0.435 4.605 4.170 0.000 0.000 0.288 181 I C -0.454 175.443 176.117 -0.368 0.000 1.077 181 I CA -0.354 60.856 61.300 -0.150 0.000 1.051 181 I CB 1.912 39.837 38.000 -0.125 0.000 1.234 181 I HN -0.120 nan 8.210 nan 0.000 0.425 182 A N 7.266 129.693 122.820 -0.655 0.000 2.956 182 A HA 0.459 4.779 4.320 0.000 0.000 0.294 182 A C -0.803 176.499 177.584 -0.470 0.000 0.993 182 A CA -0.324 51.450 52.037 -0.437 0.000 1.032 182 A CB -0.334 18.482 19.000 -0.307 0.000 1.129 182 A HN 0.527 nan 8.150 nan 0.000 0.505 183 F N 0.264 120.200 119.950 -0.023 0.000 2.406 183 F HA 0.208 4.735 4.527 0.000 0.000 0.327 183 F C 1.351 177.142 175.800 -0.015 0.000 1.153 183 F CA -0.391 57.598 58.000 -0.018 0.000 1.218 183 F CB 0.565 39.554 39.000 -0.019 0.000 1.215 183 F HN 0.297 nan 8.300 nan 0.000 0.570 184 D N 0.442 120.937 120.400 0.157 0.000 2.117 184 D HA -0.111 4.529 4.640 0.000 0.000 0.197 184 D C 0.515 176.866 176.300 0.086 0.000 0.987 184 D CA 1.470 55.522 54.000 0.087 0.000 0.829 184 D CB 0.119 40.960 40.800 0.069 0.000 0.961 184 D HN 0.241 nan 8.370 nan 0.000 0.460 185 K N 1.621 122.086 120.400 0.107 0.000 2.533 185 K HA 0.199 4.519 4.320 0.000 0.000 0.207 185 K C -0.058 176.579 176.600 0.061 0.000 1.052 185 K CA -0.307 56.019 56.287 0.065 0.000 1.030 185 K CB 1.489 34.013 32.500 0.040 0.000 1.522 185 K HN -0.077 nan 8.250 nan 0.000 0.543 186 V N -0.005 119.950 119.914 0.068 0.000 2.085 186 V HA 0.079 4.199 4.120 0.000 0.000 0.282 186 V C 0.542 176.651 176.094 0.025 0.000 1.787 186 V CA -0.701 61.634 62.300 0.059 0.000 1.715 186 V CB -0.927 30.934 31.823 0.064 0.000 1.501 186 V HN 0.094 nan 8.190 nan 0.000 0.506 187 V N 4.319 124.238 119.914 0.007 0.000 2.450 187 V HA 0.147 4.267 4.120 0.000 0.000 0.281 187 V C 0.984 177.064 176.094 -0.023 0.000 1.019 187 V CA 0.604 62.897 62.300 -0.012 0.000 1.062 187 V CB 0.618 32.426 31.823 -0.025 0.000 0.979 187 V HN 0.799 nan 8.190 nan 0.000 0.477 188 M N 2.993 122.582 119.600 -0.019 0.000 2.673 188 M HA 0.075 4.555 4.480 0.000 0.000 0.334 188 M C 1.721 178.003 176.300 -0.030 0.000 1.211 188 M CA 0.019 55.308 55.300 -0.019 0.000 0.962 188 M CB 0.406 33.004 32.600 -0.002 0.000 1.343 188 M HN 0.749 nan 8.290 nan 0.000 0.511 189 T N 0.747 115.272 114.554 -0.048 0.000 2.946 189 T HA 0.050 4.400 4.350 0.000 0.000 0.271 189 T C 0.911 175.592 174.700 -0.031 0.000 1.104 189 T CA 0.906 62.981 62.100 -0.042 0.000 1.114 189 T CB 0.003 68.831 68.868 -0.067 0.000 0.867 189 T HN 0.527 nan 8.240 nan 0.000 0.513 190 A N 0.532 123.332 122.820 -0.034 0.000 2.267 190 A HA 0.427 4.747 4.320 0.000 0.000 0.271 190 A C 0.474 178.054 177.584 -0.006 0.000 1.131 190 A CA -0.514 51.512 52.037 -0.018 0.000 0.818 190 A CB -0.076 18.911 19.000 -0.022 0.000 1.118 190 A HN 0.510 nan 8.150 nan 0.000 0.501 191 D N -1.114 119.286 120.400 0.001 0.000 2.223 191 D HA 0.327 4.967 4.640 0.000 0.000 0.250 191 D C 1.418 177.720 176.300 0.004 0.000 1.287 191 D CA 0.997 54.999 54.000 0.004 0.000 0.977 191 D CB 0.217 41.021 40.800 0.007 0.000 1.177 191 D HN 0.552 nan 8.370 nan 0.000 0.536 192 A N -0.068 122.755 122.820 0.006 0.000 2.276 192 A HA -0.015 4.305 4.320 0.000 0.000 0.205 192 A C 1.379 178.968 177.584 0.008 0.000 1.234 192 A CA 0.165 52.207 52.037 0.007 0.000 0.797 192 A CB -0.724 18.280 19.000 0.007 0.000 0.769 192 A HN 0.295 nan 8.150 nan 0.000 0.491 193 V N -0.463 119.455 119.914 0.006 0.000 3.070 193 V HA 0.076 4.196 4.120 0.000 0.000 0.359 193 V C 0.686 176.786 176.094 0.009 0.000 1.438 193 V CA 1.053 63.356 62.300 0.006 0.000 1.571 193 V CB -1.158 30.667 31.823 0.003 0.000 1.246 193 V HN 0.542 nan 8.190 nan 0.000 0.463 194 K N -0.045 120.364 120.400 0.013 0.000 2.477 194 K HA 0.216 4.536 4.320 0.000 0.000 0.208 194 K C 1.520 178.135 176.600 0.025 0.000 1.117 194 K CA 0.245 56.543 56.287 0.020 0.000 1.039 194 K CB 0.231 32.745 32.500 0.022 0.000 0.937 194 K HN 0.520 nan 8.250 nan 0.000 0.570 195 Q N 0.462 120.275 119.800 0.021 0.000 1.954 195 Q HA -0.262 4.078 4.340 0.000 0.000 0.215 195 Q C 1.057 177.078 176.000 0.036 0.000 1.026 195 Q CA 2.847 58.664 55.803 0.025 0.000 0.881 195 Q CB 0.102 28.851 28.738 0.017 0.000 0.977 195 Q HN 0.140 nan 8.270 nan 0.000 0.416 196 V N -1.525 118.407 119.914 0.029 0.000 3.914 196 V HA 0.020 4.140 4.120 0.000 0.000 0.187 196 V C 1.495 177.594 176.094 0.009 0.000 1.258 196 V CA 0.598 62.917 62.300 0.032 0.000 1.298 196 V CB 0.151 31.990 31.823 0.027 0.000 1.453 196 V HN 0.281 nan 8.190 nan 0.000 0.553 197 E N 0.069 120.267 120.200 -0.003 0.000 2.442 197 E HA -0.085 4.265 4.350 0.000 0.000 0.195 197 E C 1.665 178.264 176.600 -0.001 0.000 1.030 197 E CA 0.305 56.697 56.400 -0.013 0.000 0.869 197 E CB 0.309 29.998 29.700 -0.019 0.000 0.857 197 E HN 0.508 nan 8.360 nan 0.000 0.505 198 E N 0.671 120.875 120.200 0.005 0.000 2.347 198 E HA -0.115 4.235 4.350 0.000 0.000 0.196 198 E C 1.720 178.330 176.600 0.017 0.000 1.008 198 E CA 0.350 56.755 56.400 0.009 0.000 0.852 198 E CB -0.124 29.581 29.700 0.009 0.000 0.783 198 E HN 0.214 nan 8.360 nan 0.000 0.505 199 M N 0.264 119.878 119.600 0.023 0.000 2.331 199 M HA -0.208 4.272 4.480 0.000 0.000 0.260 199 M C 1.866 178.189 176.300 0.038 0.000 1.072 199 M CA 1.233 56.552 55.300 0.033 0.000 1.065 199 M CB -0.042 32.582 32.600 0.040 0.000 1.392 199 M HN 0.302 nan 8.290 nan 0.000 0.427 200 L N 0.475 121.725 121.223 0.044 0.000 2.131 200 L HA -0.021 4.319 4.340 0.000 0.000 0.210 200 L C 1.443 178.346 176.870 0.054 0.000 1.092 200 L CA 0.678 55.560 54.840 0.070 0.000 0.759 200 L CB -0.468 41.640 42.059 0.081 0.000 0.903 200 L HN 0.392 nan 8.230 nan 0.000 0.435 201 A N 0.000 122.840 122.820 0.033 0.000 2.254 201 A HA 0.000 4.320 4.320 0.000 0.000 0.244 201 A CA 0.000 52.050 52.037 0.022 0.000 0.836 201 A CB 0.000 19.007 19.000 0.012 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486