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 3nxg_1_E DATA FIRST_RESID 24 DATA SEQUENCE VEVLEVKTGV DSITEVECFL TPEMGDPDEH LRGFSKSISI SDTFESDSPN DATA SEQUENCE RDMLPCYSVA RIPLPNLNXX XXXXXILMWE AVTLKTEVIG VTSLMNVHSN DATA SEQUENCE GQATHDNGAG KPVQGTSFHF FSVGGEALEL QGVLFNYRTK YPDGTIFPKN DATA SEQUENCE ATVQSQVMNT EHKAYLDKNK AYPVECWVPD PTRNENTRYF GTLTGGENVP DATA SEQUENCE PVLHITNTAT TVLLDEFGVG PLCKGDNLYL SAVDVCGMFT NRSGSQQWRG DATA SEQUENCE LSRYFKVQLR KRRVKN 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.071 176.094 -0.039 0.000 1.182 24 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 24 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 25 E N 3.051 123.228 120.200 -0.038 0.000 2.146 25 E HA 0.674 5.023 4.350 -0.001 0.000 0.282 25 E C -1.130 175.447 176.600 -0.039 0.000 0.989 25 E CA -0.548 55.826 56.400 -0.044 0.000 0.799 25 E CB 1.764 31.441 29.700 -0.039 0.000 1.088 25 E HN 0.691 nan 8.360 nan 0.000 0.397 26 V N 6.582 126.470 119.914 -0.043 0.000 2.406 26 V HA 0.143 4.262 4.120 -0.001 0.000 0.272 26 V C 0.428 176.507 176.094 -0.025 0.000 1.043 26 V CA -0.395 61.887 62.300 -0.030 0.000 0.915 26 V CB 0.711 32.520 31.823 -0.024 0.000 0.988 26 V HN 0.685 nan 8.190 nan 0.000 0.466 27 L N 3.203 124.413 121.223 -0.022 0.000 2.836 27 L HA 0.574 4.914 4.340 -0.001 0.000 0.216 27 L C 0.785 177.647 176.870 -0.013 0.000 1.861 27 L CA -0.360 54.469 54.840 -0.019 0.000 2.145 27 L CB 0.221 42.265 42.059 -0.024 0.000 2.671 27 L HN 0.748 nan 8.230 nan 0.000 0.594 28 E N 0.766 120.957 120.200 -0.015 0.000 2.373 28 E HA 0.179 4.528 4.350 -0.001 0.000 0.263 28 E C -0.753 175.837 176.600 -0.016 0.000 1.073 28 E CA -0.368 56.026 56.400 -0.011 0.000 0.894 28 E CB 1.070 30.763 29.700 -0.011 0.000 1.008 28 E HN 0.117 nan 8.360 nan 0.000 0.420 29 V N 3.023 122.933 119.914 -0.006 0.000 2.686 29 V HA 0.068 4.187 4.120 -0.001 0.000 0.295 29 V C 0.799 176.882 176.094 -0.017 0.000 1.055 29 V CA -0.460 61.836 62.300 -0.008 0.000 1.050 29 V CB 0.855 32.686 31.823 0.013 0.000 0.984 29 V HN 0.547 nan 8.190 nan 0.000 0.482 30 K N 3.139 123.519 120.400 -0.035 0.000 2.237 30 K HA 0.418 4.738 4.320 -0.001 0.000 0.270 30 K C 0.303 176.896 176.600 -0.011 0.000 1.015 30 K CA -0.131 56.134 56.287 -0.037 0.000 0.949 30 K CB 1.209 33.666 32.500 -0.073 0.000 0.976 30 K HN 0.943 nan 8.250 nan 0.000 0.472 31 T N -2.589 111.961 114.554 -0.005 0.000 2.841 31 T HA 0.787 5.137 4.350 -0.001 0.000 0.276 31 T C 0.359 175.066 174.700 0.011 0.000 1.003 31 T CA -0.264 61.841 62.100 0.009 0.000 0.995 31 T CB 1.794 70.668 68.868 0.009 0.000 1.260 31 T HN 0.792 nan 8.240 nan 0.000 0.581 32 G N -0.938 107.873 108.800 0.018 0.000 2.662 32 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.686 32 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.686 32 G C 0.375 175.294 174.900 0.032 0.000 1.271 32 G CA -0.358 44.754 45.100 0.020 0.000 0.816 32 G HN 1.243 nan 8.290 nan 0.000 0.608 33 V N 0.651 120.584 119.914 0.032 0.000 2.407 33 V HA -0.122 3.997 4.120 -0.001 0.000 0.248 33 V C 2.481 178.609 176.094 0.057 0.000 1.055 33 V CA 2.865 65.189 62.300 0.039 0.000 1.049 33 V CB -0.525 31.316 31.823 0.031 0.000 0.662 33 V HN 0.945 nan 8.190 nan 0.000 0.455 34 D N 0.052 120.487 120.400 0.058 0.000 2.340 34 D HA -0.060 4.580 4.640 -0.001 0.000 0.220 34 D C 1.867 178.239 176.300 0.120 0.000 1.039 34 D CA 0.985 55.035 54.000 0.084 0.000 0.866 34 D CB -0.260 40.577 40.800 0.062 0.000 0.913 34 D HN 0.585 nan 8.370 nan 0.000 0.523 35 S N 0.129 115.887 115.700 0.097 0.000 2.603 35 S HA 0.096 4.565 4.470 -0.001 0.000 0.220 35 S C 1.014 175.749 174.600 0.226 0.000 0.967 35 S CA -0.609 57.645 58.200 0.091 0.000 0.920 35 S CB -0.813 62.408 63.200 0.036 0.000 0.773 35 S HN 0.506 nan 8.310 nan 0.000 0.529 36 I N -2.316 118.408 120.570 0.256 0.000 2.740 36 I HA 0.833 5.002 4.170 -0.001 0.000 0.303 36 I C -0.492 175.738 176.117 0.189 0.000 1.044 36 I CA -0.750 60.713 61.300 0.272 0.000 1.064 36 I CB 2.268 40.348 38.000 0.134 0.000 1.249 36 I HN -0.068 nan 8.210 nan 0.000 0.433 37 T N 2.007 116.559 114.554 -0.004 0.000 2.843 37 T HA 0.399 4.748 4.350 -0.001 0.000 0.302 37 T C -1.722 172.847 174.700 -0.218 0.000 1.232 37 T CA -0.467 61.488 62.100 -0.241 0.000 1.009 37 T CB 2.065 70.516 68.868 -0.695 0.000 1.254 37 T HN 0.901 nan 8.240 nan 0.000 0.504 38 E N 1.694 121.775 120.200 -0.197 0.000 2.272 38 E HA 0.660 5.009 4.350 -0.001 0.000 0.269 38 E C -1.722 174.781 176.600 -0.162 0.000 0.877 38 E CA -0.722 55.594 56.400 -0.140 0.000 0.755 38 E CB 1.942 31.599 29.700 -0.072 0.000 1.192 38 E HN 0.392 nan 8.360 nan 0.000 0.422 39 V N 3.539 123.364 119.914 -0.150 0.000 2.495 39 V HA 0.429 4.548 4.120 -0.001 0.000 0.298 39 V C -0.592 175.429 176.094 -0.122 0.000 1.031 39 V CA -0.593 61.617 62.300 -0.150 0.000 0.871 39 V CB 1.683 33.399 31.823 -0.178 0.000 0.988 39 V HN 0.729 nan 8.190 nan 0.000 0.432 40 E N 3.530 123.668 120.200 -0.103 0.000 2.263 40 E HA 0.711 5.060 4.350 -0.001 0.000 0.268 40 E C -1.192 175.369 176.600 -0.065 0.000 0.884 40 E CA -0.371 55.977 56.400 -0.086 0.000 0.766 40 E CB 1.946 31.658 29.700 0.020 0.000 1.196 40 E HN 1.000 nan 8.360 nan 0.000 0.416 41 C N 1.564 120.816 119.300 -0.080 0.000 3.295 41 C HA 0.798 5.258 4.460 -0.001 0.000 0.341 41 C C -1.556 173.497 174.990 0.104 0.000 1.418 41 C CA -1.225 57.758 59.018 -0.058 0.000 1.240 41 C CB 0.092 27.710 27.740 -0.202 0.000 1.562 41 C HN 0.695 nan 8.230 nan 0.000 0.457 42 F N -0.129 119.882 119.950 0.101 0.000 2.546 42 F HA 0.897 5.423 4.527 -0.001 0.000 0.320 42 F C -1.232 174.643 175.800 0.126 0.000 1.076 42 F CA -1.431 56.665 58.000 0.161 0.000 0.928 42 F CB 0.815 39.909 39.000 0.155 0.000 1.189 42 F HN 0.454 nan 8.300 nan 0.000 0.465 43 L N 3.077 124.505 121.223 0.341 0.000 2.287 43 L HA 0.455 4.794 4.340 -0.001 0.000 0.287 43 L C 0.296 177.351 176.870 0.307 0.000 1.022 43 L CA -0.344 54.634 54.840 0.230 0.000 0.814 43 L CB 1.649 43.845 42.059 0.228 0.000 1.217 43 L HN 0.928 nan 8.230 nan 0.000 0.420 44 T N 1.905 116.626 114.554 0.278 0.000 2.913 44 T HA 0.486 4.836 4.350 -0.001 0.000 0.297 44 T C -2.387 172.412 174.700 0.164 0.000 1.029 44 T CA -1.454 60.788 62.100 0.237 0.000 1.104 44 T CB 0.773 69.776 68.868 0.226 0.000 0.964 44 T HN 0.321 nan 8.240 nan 0.000 0.532 45 P HA 0.317 nan 4.420 nan 0.000 0.277 45 P C -0.669 176.684 177.300 0.088 0.000 1.240 45 P CA -0.381 62.776 63.100 0.095 0.000 0.798 45 P CB 0.620 32.354 31.700 0.057 0.000 0.979 46 E N 2.779 123.026 120.200 0.079 0.000 2.683 46 E HA 0.215 4.565 4.350 -0.001 0.000 0.224 46 E C 0.447 177.086 176.600 0.066 0.000 1.046 46 E CA -0.494 55.956 56.400 0.082 0.000 0.811 46 E CB 0.914 30.673 29.700 0.097 0.000 1.296 46 E HN 0.361 nan 8.360 nan 0.000 0.421 47 M N -0.521 119.124 119.600 0.075 0.000 2.509 47 M HA 0.175 4.655 4.480 -0.001 0.000 0.250 47 M C 1.179 177.556 176.300 0.129 0.000 1.132 47 M CA 0.621 55.970 55.300 0.083 0.000 1.080 47 M CB 0.294 32.957 32.600 0.104 0.000 1.408 47 M HN 0.595 nan 8.290 nan 0.000 0.484 48 G N -0.176 108.699 108.800 0.125 0.000 2.797 48 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.195 48 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.195 48 G C -0.347 174.628 174.900 0.124 0.000 1.026 48 G CA -0.236 44.942 45.100 0.130 0.000 0.759 48 G HN 0.328 nan 8.290 nan 0.000 0.475 49 D N 0.772 121.259 120.400 0.145 0.000 2.904 49 D HA -0.126 4.513 4.640 -0.001 0.000 0.231 49 D C -0.780 175.582 176.300 0.102 0.000 1.185 49 D CA 1.148 55.227 54.000 0.132 0.000 0.783 49 D CB -0.472 40.390 40.800 0.103 0.000 0.961 49 D HN 0.475 nan 8.370 nan 0.000 0.409 50 P HA -0.117 nan 4.420 nan 0.000 0.223 50 P C 0.349 177.679 177.300 0.050 0.000 1.151 50 P CA 1.428 64.576 63.100 0.079 0.000 0.787 50 P CB 0.434 32.186 31.700 0.085 0.000 0.788 51 D N -1.756 118.669 120.400 0.041 0.000 2.744 51 D HA 0.007 4.647 4.640 -0.001 0.000 0.304 51 D C 0.835 177.108 176.300 -0.045 0.000 1.179 51 D CA -0.739 53.262 54.000 0.002 0.000 1.024 51 D CB -0.012 40.797 40.800 0.016 0.000 1.453 51 D HN -0.036 nan 8.370 nan 0.000 0.529 52 E N -1.027 119.072 120.200 -0.168 0.000 2.478 52 E HA -0.169 4.180 4.350 -0.001 0.000 0.198 52 E C 0.218 176.634 176.600 -0.306 0.000 1.046 52 E CA 0.805 57.050 56.400 -0.258 0.000 0.870 52 E CB -0.366 29.120 29.700 -0.356 0.000 0.818 52 E HN 0.441 nan 8.360 nan 0.000 0.527 53 H N -0.085 118.989 119.070 0.007 0.000 2.755 53 H HA 0.290 4.846 4.556 -0.001 0.000 0.273 53 H C 0.842 176.161 175.328 -0.014 0.000 1.055 53 H CA 0.062 56.105 56.048 -0.009 0.000 1.191 53 H CB 0.792 30.530 29.762 -0.039 0.000 1.536 53 H HN 0.149 nan 8.280 nan 0.000 0.529 54 L N 1.462 122.746 121.223 0.101 0.000 3.218 54 L HA 0.225 4.565 4.340 -0.001 0.000 0.279 54 L C 0.542 177.576 176.870 0.274 0.000 1.287 54 L CA -0.449 54.458 54.840 0.113 0.000 1.024 54 L CB 0.539 42.606 42.059 0.013 0.000 1.409 54 L HN -0.134 nan 8.230 nan 0.000 0.580 55 R N 0.953 121.581 120.500 0.213 0.000 2.502 55 R HA 0.250 4.589 4.340 -0.001 0.000 0.292 55 R C 1.247 177.688 176.300 0.235 0.000 0.998 55 R CA 1.470 57.683 56.100 0.188 0.000 1.056 55 R CB 0.175 30.551 30.300 0.126 0.000 0.939 55 R HN 0.390 nan 8.270 nan 0.000 0.411 56 G N 2.649 111.542 108.800 0.155 0.000 2.194 56 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.236 56 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.236 56 G C -0.194 174.641 174.900 -0.107 0.000 0.987 56 G CA -0.010 45.095 45.100 0.009 0.000 0.635 56 G HN 0.485 nan 8.290 nan 0.000 0.520 57 F N 1.653 121.652 119.950 0.083 0.000 2.507 57 F HA 0.696 5.223 4.527 -0.001 0.000 0.327 57 F C 0.994 176.880 175.800 0.142 0.000 1.068 57 F CA -0.246 57.823 58.000 0.115 0.000 0.965 57 F CB 1.954 41.007 39.000 0.089 0.000 1.192 57 F HN 0.233 nan 8.300 nan 0.000 0.476 58 S N 1.065 116.995 115.700 0.384 0.000 2.681 58 S HA 0.451 4.920 4.470 -0.001 0.000 0.270 58 S C -0.358 174.396 174.600 0.257 0.000 1.209 58 S CA -0.913 57.479 58.200 0.320 0.000 0.988 58 S CB 1.340 64.807 63.200 0.444 0.000 1.006 58 S HN 0.563 nan 8.310 nan 0.000 0.558 59 K N 1.403 121.916 120.400 0.188 0.000 2.380 59 K HA 0.205 4.524 4.320 -0.001 0.000 0.267 59 K C 0.164 176.823 176.600 0.098 0.000 0.990 59 K CA 0.275 56.636 56.287 0.124 0.000 0.946 59 K CB 0.139 32.696 32.500 0.095 0.000 0.937 59 K HN 0.825 nan 8.250 nan 0.000 0.491 60 S N 3.494 119.227 115.700 0.055 0.000 2.558 60 S HA 0.058 4.527 4.470 -0.001 0.000 0.291 60 S C 0.368 174.958 174.600 -0.016 0.000 1.306 60 S CA -0.637 57.568 58.200 0.007 0.000 1.056 60 S CB -0.001 63.194 63.200 -0.007 0.000 0.836 60 S HN 0.393 nan 8.310 nan 0.000 0.504 61 I N 3.427 123.952 120.570 -0.075 0.000 2.352 61 I HA 0.225 4.394 4.170 -0.001 0.000 0.290 61 I C 0.958 177.036 176.117 -0.066 0.000 1.036 61 I CA 0.000 61.249 61.300 -0.086 0.000 1.336 61 I CB -0.015 37.870 38.000 -0.193 0.000 1.407 61 I HN 0.920 nan 8.210 nan 0.000 0.497 62 S N 7.067 122.743 115.700 -0.040 0.000 2.718 62 S HA 0.841 5.311 4.470 -0.001 0.000 0.300 62 S C -0.393 174.185 174.600 -0.036 0.000 1.117 62 S CA -0.849 57.329 58.200 -0.037 0.000 1.002 62 S CB 2.413 65.598 63.200 -0.026 0.000 1.092 62 S HN 0.401 nan 8.310 nan 0.000 0.542 63 I N 1.930 122.482 120.570 -0.030 0.000 2.466 63 I HA 0.327 4.496 4.170 -0.001 0.000 0.289 63 I C 0.301 176.412 176.117 -0.011 0.000 1.026 63 I CA -0.678 60.609 61.300 -0.021 0.000 1.078 63 I CB 2.276 40.267 38.000 -0.015 0.000 1.249 63 I HN 0.865 nan 8.210 nan 0.000 0.429 64 S N 2.737 118.432 115.700 -0.008 0.000 2.584 64 S HA 0.126 4.596 4.470 -0.001 0.000 0.270 64 S C 0.520 175.135 174.600 0.025 0.000 1.346 64 S CA -0.443 57.756 58.200 -0.001 0.000 1.018 64 S CB 1.224 64.416 63.200 -0.013 0.000 0.899 64 S HN 0.569 nan 8.310 nan 0.000 0.542 65 D N 0.991 121.401 120.400 0.018 0.000 2.183 65 D HA 0.075 4.714 4.640 -0.001 0.000 0.203 65 D C 1.111 177.438 176.300 0.044 0.000 0.969 65 D CA 1.662 55.675 54.000 0.023 0.000 0.842 65 D CB -0.150 40.654 40.800 0.007 0.000 0.957 65 D HN 0.859 nan 8.370 nan 0.000 0.484 66 T N -3.827 110.766 114.554 0.065 0.000 2.841 66 T HA 0.282 4.632 4.350 -0.001 0.000 0.296 66 T C 0.698 175.533 174.700 0.225 0.000 1.166 66 T CA -0.763 61.401 62.100 0.107 0.000 1.007 66 T CB 0.685 69.581 68.868 0.046 0.000 1.253 66 T HN -0.297 nan 8.240 nan 0.000 0.511 67 F N 0.991 120.919 119.950 -0.037 0.000 2.126 67 F HA 0.044 4.571 4.527 -0.000 0.000 0.299 67 F C 2.483 178.216 175.800 -0.112 0.000 1.096 67 F CA 1.395 59.360 58.000 -0.059 0.000 1.255 67 F CB -1.017 37.948 39.000 -0.058 0.000 0.997 67 F HN 0.752 nan 8.300 nan 0.000 0.479 68 E N -0.406 119.846 120.200 0.088 0.000 2.130 68 E HA -0.204 4.145 4.350 -0.001 0.000 0.196 68 E C 1.998 178.564 176.600 -0.056 0.000 0.998 68 E CA 1.774 58.158 56.400 -0.026 0.000 0.806 68 E CB -0.340 29.349 29.700 -0.018 0.000 0.738 68 E HN 0.374 nan 8.360 nan 0.000 0.459 69 S N 0.439 116.122 115.700 -0.029 0.000 2.575 69 S HA -0.013 4.456 4.470 -0.001 0.000 0.215 69 S C 0.361 174.915 174.600 -0.078 0.000 0.966 69 S CA -0.337 57.834 58.200 -0.049 0.000 0.911 69 S CB 0.127 63.311 63.200 -0.025 0.000 0.780 69 S HN 0.013 nan 8.310 nan 0.000 0.514 70 D N 2.506 122.843 120.400 -0.104 0.000 2.389 70 D HA 0.229 4.868 4.640 -0.001 0.000 0.263 70 D C -0.641 175.525 176.300 -0.223 0.000 1.255 70 D CA 0.584 54.488 54.000 -0.160 0.000 0.914 70 D CB 0.310 40.981 40.800 -0.215 0.000 1.116 70 D HN 0.177 nan 8.370 nan 0.000 0.502 71 S N 4.786 120.373 115.700 -0.188 0.000 2.317 71 S HA 0.287 4.756 4.470 -0.001 0.000 0.144 71 S C -2.676 171.828 174.600 -0.159 0.000 1.660 71 S CA -1.100 56.979 58.200 -0.200 0.000 1.273 71 S CB 0.436 63.552 63.200 -0.139 0.000 1.330 71 S HN 0.355 nan 8.310 nan 0.000 0.395 72 P HA 0.236 nan 4.420 nan 0.000 0.271 72 P C -0.333 176.939 177.300 -0.047 0.000 1.216 72 P CA -0.382 62.661 63.100 -0.095 0.000 0.771 72 P CB 0.343 31.991 31.700 -0.086 0.000 0.864 73 N N 1.720 120.416 118.700 -0.006 0.000 2.395 73 N HA -0.015 4.724 4.740 -0.001 0.000 0.246 73 N C 1.518 177.059 175.510 0.052 0.000 1.246 73 N CA -0.023 53.040 53.050 0.021 0.000 0.879 73 N CB 0.200 38.706 38.487 0.032 0.000 1.098 73 N HN 0.407 nan 8.380 nan 0.000 0.444 74 R N 1.073 121.609 120.500 0.060 0.000 2.103 74 R HA -0.191 4.149 4.340 -0.001 0.000 0.242 74 R C 0.481 176.837 176.300 0.092 0.000 1.142 74 R CA 1.936 58.086 56.100 0.083 0.000 0.960 74 R CB -0.097 30.249 30.300 0.076 0.000 0.858 74 R HN 0.730 nan 8.270 nan 0.000 0.439 75 D N -0.602 119.849 120.400 0.085 0.000 2.363 75 D HA -0.153 4.486 4.640 -0.001 0.000 0.226 75 D C 1.550 177.928 176.300 0.129 0.000 1.020 75 D CA 0.591 54.651 54.000 0.100 0.000 0.892 75 D CB -0.140 40.711 40.800 0.085 0.000 0.900 75 D HN 0.320 nan 8.370 nan 0.000 0.531 76 M N -0.140 119.538 119.600 0.130 0.000 2.428 76 M HA 0.221 4.700 4.480 -0.001 0.000 0.239 76 M C -0.462 175.975 176.300 0.229 0.000 1.121 76 M CA 0.048 55.453 55.300 0.176 0.000 1.019 76 M CB 0.378 33.052 32.600 0.124 0.000 1.485 76 M HN -0.110 nan 8.290 nan 0.000 0.484 77 L N 2.140 123.461 121.223 0.163 0.000 2.295 77 L HA 0.470 4.809 4.340 -0.001 0.000 0.281 77 L C -2.370 174.535 176.870 0.059 0.000 1.018 77 L CA -2.058 52.855 54.840 0.121 0.000 0.841 77 L CB 0.999 43.140 42.059 0.137 0.000 1.218 77 L HN -0.100 nan 8.230 nan 0.000 0.424 78 P HA 0.074 nan 4.420 nan 0.000 0.268 78 P C -0.765 176.509 177.300 -0.042 0.000 1.205 78 P CA -0.209 62.830 63.100 -0.102 0.000 0.771 78 P CB 0.680 32.179 31.700 -0.335 0.000 0.858 79 C N 2.246 121.559 119.300 0.022 0.000 2.595 79 C HA 0.414 4.873 4.460 -0.001 0.000 0.338 79 C C -0.140 174.916 174.990 0.108 0.000 1.219 79 C CA -0.499 58.590 59.018 0.118 0.000 1.811 79 C CB 0.453 28.293 27.740 0.167 0.000 2.313 79 C HN 0.497 nan 8.230 nan 0.000 0.499 80 Y N 1.337 121.713 120.300 0.126 0.000 2.511 80 Y HA 0.192 4.741 4.550 -0.001 0.000 0.332 80 Y C 1.136 177.117 175.900 0.136 0.000 1.177 80 Y CA 0.996 59.172 58.100 0.127 0.000 1.422 80 Y CB 0.488 38.991 38.460 0.072 0.000 1.271 80 Y HN 0.616 nan 8.280 nan 0.000 0.550 81 S N 2.278 118.148 115.700 0.283 0.000 2.578 81 S HA 0.631 5.101 4.470 -0.001 0.000 0.283 81 S C -0.881 173.846 174.600 0.211 0.000 1.195 81 S CA -0.770 57.560 58.200 0.217 0.000 1.050 81 S CB 1.644 64.958 63.200 0.189 0.000 1.012 81 S HN 0.473 nan 8.310 nan 0.000 0.511 82 V N 1.311 121.303 119.914 0.131 0.000 3.012 82 V HA 0.872 4.991 4.120 -0.001 0.000 0.307 82 V C -1.501 174.588 176.094 -0.009 0.000 1.166 82 V CA -0.538 61.809 62.300 0.078 0.000 0.974 82 V CB 1.895 33.779 31.823 0.102 0.000 1.040 82 V HN 1.047 nan 8.190 nan 0.000 0.428 83 A N 5.776 128.538 122.820 -0.097 0.000 2.359 83 A HA 0.828 5.147 4.320 -0.001 0.000 0.303 83 A C -0.676 176.731 177.584 -0.295 0.000 1.066 83 A CA -0.785 51.143 52.037 -0.181 0.000 0.730 83 A CB 1.431 20.296 19.000 -0.226 0.000 1.211 83 A HN 0.965 nan 8.150 nan 0.000 0.439 84 R N 2.820 123.097 120.500 -0.371 0.000 2.229 84 R HA 0.616 4.956 4.340 -0.001 0.000 0.328 84 R C -1.485 174.566 176.300 -0.414 0.000 1.009 84 R CA -0.304 55.409 56.100 -0.645 0.000 0.864 84 R CB 0.333 30.217 30.300 -0.694 0.000 1.085 84 R HN 0.649 nan 8.270 nan 0.000 0.453 85 I N 7.611 127.947 120.570 -0.391 0.000 2.354 85 I HA 0.324 4.493 4.170 -0.001 0.000 0.286 85 I C -2.113 173.871 176.117 -0.222 0.000 1.007 85 I CA -2.680 58.459 61.300 -0.269 0.000 1.167 85 I CB 2.058 39.908 38.000 -0.250 0.000 1.320 85 I HN 0.470 nan 8.210 nan 0.000 0.458 86 P HA 0.243 nan 4.420 nan 0.000 0.271 86 P C -0.779 176.446 177.300 -0.125 0.000 1.216 86 P CA -0.003 63.026 63.100 -0.120 0.000 0.771 86 P CB 0.599 32.245 31.700 -0.090 0.000 0.864 87 L N 4.761 125.925 121.223 -0.099 0.000 2.331 87 L HA 0.553 4.892 4.340 -0.001 0.000 0.268 87 L C -2.061 174.799 176.870 -0.017 0.000 1.015 87 L CA -2.704 52.031 54.840 -0.175 0.000 0.807 87 L CB 0.694 42.567 42.059 -0.309 0.000 1.293 87 L HN 0.160 nan 8.230 nan 0.000 0.451 88 P HA -0.016 nan 4.420 nan 0.000 0.262 88 P C -0.832 176.681 177.300 0.355 0.000 1.182 88 P CA -0.022 63.195 63.100 0.195 0.000 0.761 88 P CB 0.199 32.056 31.700 0.262 0.000 0.795 89 N N 2.435 121.248 118.700 0.187 0.000 2.412 89 N HA -0.028 4.711 4.740 -0.001 0.000 0.254 89 N C 0.553 176.130 175.510 0.113 0.000 1.232 89 N CA 0.471 53.602 53.050 0.135 0.000 0.880 89 N CB 0.203 38.731 38.487 0.070 0.000 1.076 89 N HN 0.344 nan 8.380 nan 0.000 0.458 90 L N 1.753 123.004 121.223 0.046 0.000 2.435 90 L HA 0.271 4.611 4.340 -0.001 0.000 0.195 90 L C 0.554 177.388 176.870 -0.059 0.000 1.072 90 L CA 0.139 54.940 54.840 -0.066 0.000 0.833 90 L CB -0.151 41.783 42.059 -0.208 0.000 1.081 90 L HN 0.562 nan 8.230 nan 0.000 0.485 100 L N 5.832 126.988 121.223 -0.111 0.000 2.331 100 L HA 0.737 5.076 4.340 -0.001 0.000 0.275 100 L C -0.493 176.267 176.870 -0.183 0.000 1.022 100 L CA -0.644 54.096 54.840 -0.168 0.000 0.812 100 L CB 1.858 43.774 42.059 -0.239 0.000 1.257 100 L HN 0.513 nan 8.230 nan 0.000 0.435 101 M N 0.933 120.420 119.600 -0.188 0.000 2.457 101 M HA 0.324 4.803 4.480 -0.001 0.000 0.300 101 M C -1.493 174.719 176.300 -0.147 0.000 1.141 101 M CA -0.395 54.828 55.300 -0.128 0.000 0.901 101 M CB 2.563 35.148 32.600 -0.025 0.000 1.687 101 M HN 0.394 nan 8.290 nan 0.000 0.449 102 W N 1.941 123.246 121.300 0.008 0.000 2.253 102 W HA 0.226 4.885 4.660 -0.001 0.000 0.322 102 W C 0.408 176.938 176.519 0.018 0.000 1.342 102 W CA 0.109 57.460 57.345 0.010 0.000 1.218 102 W CB 0.353 29.816 29.460 0.006 0.000 1.205 102 W HN 0.486 nan 8.180 nan 0.000 0.551 103 E N 2.772 123.149 120.200 0.295 0.000 2.145 103 E HA 0.540 4.889 4.350 -0.001 0.000 0.270 103 E C -0.771 175.936 176.600 0.177 0.000 0.906 103 E CA -0.788 55.722 56.400 0.183 0.000 0.761 103 E CB 1.086 30.859 29.700 0.122 0.000 1.116 103 E HN 0.486 nan 8.360 nan 0.000 0.408 104 A N 3.967 126.870 122.820 0.139 0.000 2.404 104 A HA 0.294 4.613 4.320 -0.001 0.000 0.273 104 A C 0.508 178.153 177.584 0.102 0.000 1.144 104 A CA -0.388 51.714 52.037 0.109 0.000 0.806 104 A CB 0.824 19.884 19.000 0.100 0.000 1.080 104 A HN 0.554 nan 8.150 nan 0.000 0.509 105 V N 2.079 122.045 119.914 0.088 0.000 2.908 105 V HA 0.130 4.250 4.120 -0.001 0.000 0.240 105 V C 1.169 177.304 176.094 0.067 0.000 1.117 105 V CA 1.688 64.035 62.300 0.079 0.000 1.133 105 V CB -0.148 31.718 31.823 0.073 0.000 0.857 105 V HN 1.021 nan 8.190 nan 0.000 0.478 106 T N -0.930 113.656 114.554 0.054 0.000 2.903 106 T HA 0.736 5.085 4.350 -0.001 0.000 0.299 106 T C -1.475 173.240 174.700 0.025 0.000 1.093 106 T CA -0.548 61.574 62.100 0.036 0.000 1.002 106 T CB 2.522 71.402 68.868 0.019 0.000 1.127 106 T HN 0.100 nan 8.240 nan 0.000 0.488 107 L N 0.806 122.030 121.223 0.001 0.000 2.410 107 L HA 0.735 5.074 4.340 -0.001 0.000 0.270 107 L C -1.111 175.698 176.870 -0.102 0.000 0.983 107 L CA -0.525 54.293 54.840 -0.037 0.000 0.822 107 L CB 1.893 43.946 42.059 -0.012 0.000 1.285 107 L HN 0.795 nan 8.230 nan 0.000 0.409 108 K N 2.858 123.190 120.400 -0.114 0.000 2.221 108 K HA 0.733 5.053 4.320 -0.001 0.000 0.258 108 K C -1.081 175.385 176.600 -0.224 0.000 0.944 108 K CA -0.689 55.528 56.287 -0.117 0.000 0.823 108 K CB 2.051 34.562 32.500 0.019 0.000 1.113 108 K HN 0.682 nan 8.250 nan 0.000 0.431 109 T N 1.704 116.077 114.554 -0.302 0.000 2.932 109 T HA 0.338 4.687 4.350 -0.001 0.000 0.318 109 T C -2.104 172.404 174.700 -0.320 0.000 1.265 109 T CA -0.688 61.127 62.100 -0.476 0.000 1.036 109 T CB 1.165 69.378 68.868 -1.091 0.000 1.209 109 T HN 0.820 nan 8.240 nan 0.000 0.484 110 E N 1.592 121.673 120.200 -0.197 0.000 2.423 110 E HA 0.578 4.927 4.350 -0.001 0.000 0.280 110 E C -1.610 174.928 176.600 -0.103 0.000 1.030 110 E CA -1.087 55.217 56.400 -0.160 0.000 0.812 110 E CB 1.102 30.738 29.700 -0.107 0.000 1.313 110 E HN 0.382 nan 8.360 nan 0.000 0.456 111 V N 2.084 121.945 119.914 -0.088 0.000 2.555 111 V HA 0.210 4.330 4.120 -0.001 0.000 0.286 111 V C 0.197 176.269 176.094 -0.036 0.000 1.044 111 V CA -0.071 62.209 62.300 -0.035 0.000 1.026 111 V CB 0.328 32.134 31.823 -0.027 0.000 0.981 111 V HN 0.482 nan 8.190 nan 0.000 0.480 112 I N 3.991 124.552 120.570 -0.014 0.000 2.321 112 I HA 0.613 4.783 4.170 -0.001 0.000 0.291 112 I C 1.018 177.105 176.117 -0.049 0.000 0.998 112 I CA 0.112 61.385 61.300 -0.044 0.000 1.227 112 I CB 1.224 39.196 38.000 -0.046 0.000 1.368 112 I HN 0.865 nan 8.210 nan 0.000 0.466 113 G N 4.092 112.856 108.800 -0.060 0.000 2.141 113 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.195 113 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.195 113 G C 0.634 175.507 174.900 -0.046 0.000 1.012 113 G CA 0.081 45.147 45.100 -0.055 0.000 0.696 113 G HN 0.722 nan 8.290 nan 0.000 0.508 114 V N -1.570 118.316 119.914 -0.046 0.000 2.469 114 V HA -0.136 3.984 4.120 -0.001 0.000 0.251 114 V C 2.807 178.879 176.094 -0.037 0.000 1.064 114 V CA 3.154 65.428 62.300 -0.042 0.000 1.066 114 V CB -1.331 30.458 31.823 -0.056 0.000 0.667 114 V HN 1.174 nan 8.190 nan 0.000 0.461 115 T N -0.258 114.274 114.554 -0.036 0.000 3.035 115 T HA -0.131 4.219 4.350 -0.001 0.000 0.268 115 T C 1.969 176.656 174.700 -0.022 0.000 1.109 115 T CA 1.472 63.556 62.100 -0.026 0.000 1.119 115 T CB -0.742 68.112 68.868 -0.023 0.000 0.900 115 T HN 0.893 nan 8.240 nan 0.000 0.503 116 S N 2.371 118.053 115.700 -0.031 0.000 2.419 116 S HA -0.024 4.445 4.470 -0.001 0.000 0.235 116 S C 1.914 176.488 174.600 -0.043 0.000 1.019 116 S CA 0.832 59.010 58.200 -0.037 0.000 0.982 116 S CB -1.072 62.100 63.200 -0.048 0.000 0.789 116 S HN 0.613 nan 8.310 nan 0.000 0.490 117 L N -0.149 121.054 121.223 -0.032 0.000 2.551 117 L HA 0.166 4.505 4.340 -0.001 0.000 0.228 117 L C 2.333 179.199 176.870 -0.007 0.000 1.153 117 L CA 0.637 55.467 54.840 -0.018 0.000 0.851 117 L CB -0.678 41.379 42.059 -0.003 0.000 0.959 117 L HN 0.371 nan 8.230 nan 0.000 0.451 118 M N -0.582 119.013 119.600 -0.009 0.000 2.618 118 M HA -0.006 4.474 4.480 -0.001 0.000 0.240 118 M C 0.648 176.945 176.300 -0.005 0.000 1.123 118 M CA 0.119 55.422 55.300 0.006 0.000 1.060 118 M CB -0.105 32.505 32.600 0.018 0.000 1.535 118 M HN 0.131 nan 8.290 nan 0.000 0.507 119 N N 1.533 120.190 118.700 -0.072 0.000 2.434 119 N HA -0.002 4.737 4.740 -0.001 0.000 0.273 119 N C -0.232 175.121 175.510 -0.261 0.000 1.210 119 N CA 0.212 53.101 53.050 -0.269 0.000 0.992 119 N CB 0.782 39.073 38.487 -0.327 0.000 1.355 119 N HN -0.019 nan 8.380 nan 0.000 0.495 120 V N 4.445 124.256 119.914 -0.172 0.000 3.177 120 V HA 0.143 4.262 4.120 -0.001 0.000 0.342 120 V C 0.186 176.294 176.094 0.023 0.000 1.379 120 V CA 0.073 62.361 62.300 -0.020 0.000 1.191 120 V CB -0.898 30.951 31.823 0.043 0.000 1.167 120 V HN 0.800 nan 8.190 nan 0.000 0.471 121 H N -2.364 116.741 119.070 0.059 0.000 2.916 121 H HA 0.478 5.034 4.556 -0.001 0.000 0.262 121 H C 0.554 175.912 175.328 0.049 0.000 1.178 121 H CA 0.279 56.353 56.048 0.042 0.000 1.090 121 H CB 0.201 29.977 29.762 0.022 0.000 1.657 121 H HN 0.242 nan 8.280 nan 0.000 0.601 122 S N 1.430 117.117 115.700 -0.020 0.000 2.532 122 S HA 0.193 4.663 4.470 -0.001 0.000 0.256 122 S C 0.108 174.790 174.600 0.137 0.000 1.298 122 S CA -0.537 57.680 58.200 0.028 0.000 1.166 122 S CB -0.599 62.538 63.200 -0.104 0.000 1.022 122 S HN 0.714 nan 8.310 nan 0.000 0.480 123 N N 2.417 121.194 118.700 0.129 0.000 2.721 123 N HA -0.148 4.592 4.740 -0.001 0.000 0.249 123 N C 0.302 175.930 175.510 0.198 0.000 1.072 123 N CA 0.533 53.669 53.050 0.143 0.000 0.710 123 N CB -1.000 37.562 38.487 0.126 0.000 0.993 123 N HN 0.713 nan 8.380 nan 0.000 0.547 124 G N 0.245 109.138 108.800 0.155 0.000 2.462 124 G HA2 0.344 4.303 3.960 -0.001 0.000 0.319 124 G HA3 0.344 4.303 3.960 -0.001 0.000 0.319 124 G C -0.466 174.388 174.900 -0.077 0.000 1.171 124 G CA -0.415 44.690 45.100 0.008 0.000 0.920 124 G HN 0.398 nan 8.290 nan 0.000 0.499 125 Q N 0.151 119.854 119.800 -0.162 0.000 2.304 125 Q HA 0.498 4.838 4.340 -0.001 0.000 0.260 125 Q C 0.441 176.387 176.000 -0.089 0.000 0.965 125 Q CA -0.616 55.116 55.803 -0.118 0.000 0.898 125 Q CB 0.850 29.503 28.738 -0.142 0.000 1.196 125 Q HN 0.664 nan 8.270 nan 0.000 0.402 126 A N 2.891 125.668 122.820 -0.072 0.000 2.462 126 A HA 0.089 4.408 4.320 -0.001 0.000 0.243 126 A C 1.194 178.708 177.584 -0.117 0.000 1.076 126 A CA 0.272 52.254 52.037 -0.091 0.000 0.773 126 A CB 0.304 19.258 19.000 -0.077 0.000 1.010 126 A HN 1.001 nan 8.150 nan 0.000 0.493 127 T N -0.179 114.260 114.554 -0.191 0.000 2.833 127 T HA 0.062 4.411 4.350 -0.001 0.000 0.269 127 T C 0.630 175.253 174.700 -0.129 0.000 1.054 127 T CA 1.779 63.767 62.100 -0.187 0.000 1.135 127 T CB -0.640 68.078 68.868 -0.249 0.000 0.869 127 T HN 1.189 nan 8.240 nan 0.000 0.466 128 H N -2.235 116.833 119.070 -0.004 0.000 2.902 128 H HA 0.598 5.154 4.556 -0.001 0.000 0.297 128 H C -1.823 173.504 175.328 -0.002 0.000 1.406 128 H CA -1.411 54.634 56.048 -0.004 0.000 1.134 128 H CB -0.297 29.463 29.762 -0.002 0.000 1.833 128 H HN -0.182 nan 8.280 nan 0.000 0.527 129 D N 1.242 121.777 120.400 0.225 0.000 2.531 129 D HA 0.054 4.694 4.640 -0.001 0.000 0.239 129 D C 0.293 176.703 176.300 0.184 0.000 1.144 129 D CA 1.100 55.183 54.000 0.139 0.000 0.869 129 D CB -0.045 40.807 40.800 0.087 0.000 1.160 129 D HN 0.651 nan 8.370 nan 0.000 0.484 130 N N 0.286 119.038 118.700 0.086 0.000 2.936 130 N HA -0.137 4.602 4.740 -0.001 0.000 0.236 130 N C 0.739 176.271 175.510 0.038 0.000 0.930 130 N CA 1.322 54.412 53.050 0.067 0.000 0.966 130 N CB -1.316 37.220 38.487 0.082 0.000 1.090 130 N HN 0.540 nan 8.380 nan 0.000 0.592 131 G N -0.244 108.520 108.800 -0.060 0.000 2.621 131 G HA2 0.620 4.579 3.960 -0.001 0.000 0.271 131 G HA3 0.620 4.579 3.960 -0.001 0.000 0.271 131 G C 0.388 175.198 174.900 -0.149 0.000 1.236 131 G CA 0.327 45.269 45.100 -0.263 0.000 0.958 131 G HN 0.414 nan 8.290 nan 0.000 0.512 132 A N -0.941 121.800 122.820 -0.133 0.000 2.327 132 A HA 0.652 4.971 4.320 -0.001 0.000 0.255 132 A C 1.098 178.645 177.584 -0.061 0.000 1.099 132 A CA 0.310 52.315 52.037 -0.052 0.000 0.801 132 A CB -0.133 18.858 19.000 -0.016 0.000 1.062 132 A HN 1.448 nan 8.150 nan 0.000 0.496 133 G N 0.048 108.844 108.800 -0.007 0.000 2.554 133 G HA2 0.381 4.341 3.960 -0.001 0.000 0.238 133 G HA3 0.381 4.341 3.960 -0.001 0.000 0.238 133 G C -0.086 174.808 174.900 -0.009 0.000 1.259 133 G CA -0.457 44.642 45.100 -0.001 0.000 0.843 133 G HN 0.743 nan 8.290 nan 0.000 0.582 134 K N 2.429 122.810 120.400 -0.032 0.000 2.401 134 K HA 0.164 4.484 4.320 -0.001 0.000 0.278 134 K C -1.819 174.802 176.600 0.035 0.000 1.018 134 K CA -0.897 55.375 56.287 -0.025 0.000 0.981 134 K CB 0.892 33.352 32.500 -0.066 0.000 0.933 134 K HN 0.372 nan 8.250 nan 0.000 0.477 135 P HA 0.058 nan 4.420 nan 0.000 0.276 135 P C -0.353 177.012 177.300 0.108 0.000 1.252 135 P CA -0.542 62.610 63.100 0.086 0.000 0.802 135 P CB 0.583 32.315 31.700 0.052 0.000 1.035 136 V N 2.364 122.368 119.914 0.151 0.000 2.557 136 V HA -0.007 4.113 4.120 -0.001 0.000 0.301 136 V C 0.901 177.050 176.094 0.091 0.000 1.026 136 V CA 1.086 63.473 62.300 0.145 0.000 1.137 136 V CB -0.904 30.997 31.823 0.130 0.000 0.917 136 V HN 0.757 nan 8.190 nan 0.000 0.484 137 Q N 4.063 123.910 119.800 0.077 0.000 2.782 137 Q HA 0.720 5.059 4.340 -0.001 0.000 0.308 137 Q C -0.153 175.883 176.000 0.061 0.000 0.883 137 Q CA -0.473 55.369 55.803 0.065 0.000 0.755 137 Q CB 2.050 30.813 28.738 0.042 0.000 1.454 137 Q HN 1.266 nan 8.270 nan 0.000 0.452 138 G N 0.474 109.314 108.800 0.067 0.000 2.526 138 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.250 138 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.250 138 G C -0.263 174.720 174.900 0.138 0.000 1.289 138 G CA -0.304 44.837 45.100 0.068 0.000 0.947 138 G HN 1.490 nan 8.290 nan 0.000 0.517 139 T N -1.267 113.393 114.554 0.176 0.000 2.934 139 T HA 0.541 4.890 4.350 -0.001 0.000 0.306 139 T C 0.658 175.534 174.700 0.294 0.000 1.042 139 T CA 1.184 63.426 62.100 0.237 0.000 1.145 139 T CB 0.680 69.704 68.868 0.259 0.000 0.982 139 T HN 2.318 nan 8.240 nan 0.000 0.544 140 S N 2.875 118.697 115.700 0.204 0.000 2.568 140 S HA 0.749 5.219 4.470 -0.001 0.000 0.293 140 S C -1.292 173.392 174.600 0.140 0.000 1.089 140 S CA -1.072 57.206 58.200 0.131 0.000 0.945 140 S CB 1.668 64.967 63.200 0.165 0.000 1.077 140 S HN 0.785 nan 8.310 nan 0.000 0.485 141 F N 2.571 122.383 119.950 -0.230 0.000 2.539 141 F HA 0.481 5.007 4.527 -0.001 0.000 0.328 141 F C -0.928 174.695 175.800 -0.295 0.000 1.148 141 F CA -0.595 57.299 58.000 -0.177 0.000 0.940 141 F CB 1.372 40.255 39.000 -0.195 0.000 1.194 141 F HN 0.768 nan 8.300 nan 0.000 0.438 142 H N 7.100 125.964 119.070 -0.344 0.000 2.539 142 H HA 0.419 4.974 4.556 -0.001 0.000 0.332 142 H C -1.509 173.579 175.328 -0.399 0.000 1.031 142 H CA -0.441 55.455 56.048 -0.253 0.000 1.206 142 H CB 2.076 31.811 29.762 -0.045 0.000 1.446 142 H HN 0.670 nan 8.280 nan 0.000 0.496 143 F N 5.194 124.933 119.950 -0.352 0.000 2.608 143 F HA 0.495 5.021 4.527 -0.001 0.000 0.309 143 F C -2.006 173.858 175.800 0.106 0.000 1.103 143 F CA -1.011 56.792 58.000 -0.329 0.000 0.954 143 F CB 1.439 40.110 39.000 -0.548 0.000 1.267 143 F HN 0.376 nan 8.300 nan 0.000 0.444 144 F N 2.022 121.492 119.950 -0.798 0.000 2.631 144 F HA 0.843 5.370 4.527 -0.001 0.000 0.308 144 F C -1.350 174.145 175.800 -0.508 0.000 1.097 144 F CA -0.904 56.830 58.000 -0.444 0.000 0.952 144 F CB 1.472 40.403 39.000 -0.116 0.000 1.307 144 F HN 0.547 nan 8.300 nan 0.000 0.450 145 S N 0.680 116.447 115.700 0.112 0.000 2.556 145 S HA 0.892 5.361 4.470 -0.001 0.000 0.271 145 S C -1.890 172.911 174.600 0.334 0.000 1.135 145 S CA -0.830 57.497 58.200 0.211 0.000 0.858 145 S CB 1.758 65.068 63.200 0.183 0.000 1.114 145 S HN 0.882 nan 8.310 nan 0.000 0.468 146 V N 1.025 121.120 119.914 0.302 0.000 2.577 146 V HA 0.891 5.011 4.120 -0.001 0.000 0.303 146 V C 0.461 176.662 176.094 0.178 0.000 1.042 146 V CA 0.088 62.522 62.300 0.224 0.000 0.872 146 V CB 1.403 33.374 31.823 0.248 0.000 0.998 146 V HN 1.349 nan 8.190 nan 0.000 0.423 147 G N 2.040 110.933 108.800 0.155 0.000 2.690 147 G HA2 0.557 4.516 3.960 -0.001 0.000 0.291 147 G HA3 0.557 4.516 3.960 -0.001 0.000 0.291 147 G C 0.353 175.343 174.900 0.150 0.000 1.403 147 G CA 0.001 45.180 45.100 0.132 0.000 0.864 147 G HN 0.916 nan 8.290 nan 0.000 0.480 148 G N -0.953 107.914 108.800 0.112 0.000 3.233 148 G HA2 0.485 4.445 3.960 -0.001 0.000 0.227 148 G HA3 0.485 4.445 3.960 -0.001 0.000 0.227 148 G C 0.291 175.250 174.900 0.099 0.000 1.175 148 G CA 0.582 45.759 45.100 0.128 0.000 0.781 148 G HN 0.925 nan 8.290 nan 0.000 0.542 149 E N -2.193 117.988 120.200 -0.032 0.000 2.417 149 E HA 0.541 4.890 4.350 -0.001 0.000 0.280 149 E C -0.703 175.377 176.600 -0.868 0.000 1.112 149 E CA -1.159 54.976 56.400 -0.443 0.000 0.863 149 E CB 0.253 29.799 29.700 -0.258 0.000 1.346 149 E HN 0.104 nan 8.360 nan 0.000 0.443 150 A N 1.125 123.168 122.820 -1.296 0.000 2.531 150 A HA 0.254 4.574 4.320 -0.001 0.000 0.236 150 A C 0.111 177.515 177.584 -0.299 0.000 1.062 150 A CA -0.306 51.221 52.037 -0.851 0.000 0.760 150 A CB -0.041 18.618 19.000 -0.569 0.000 0.995 150 A HN 0.530 nan 8.150 nan 0.000 0.501 151 L N 1.744 122.866 121.223 -0.169 0.000 2.540 151 L HA 0.119 4.458 4.340 -0.001 0.000 0.276 151 L C 0.376 177.138 176.870 -0.181 0.000 1.212 151 L CA 0.943 55.718 54.840 -0.109 0.000 0.893 151 L CB 0.095 42.114 42.059 -0.067 0.000 1.138 151 L HN 0.739 nan 8.230 nan 0.000 0.491 152 E N 5.388 125.492 120.200 -0.159 0.000 2.227 152 E HA 0.447 4.797 4.350 -0.001 0.000 0.282 152 E C -1.020 175.392 176.600 -0.314 0.000 1.015 152 E CA -0.377 55.880 56.400 -0.238 0.000 0.823 152 E CB 1.168 30.776 29.700 -0.153 0.000 1.081 152 E HN 0.536 nan 8.360 nan 0.000 0.396 153 L N 2.640 123.618 121.223 -0.409 0.000 2.334 153 L HA 0.418 4.757 4.340 -0.001 0.000 0.273 153 L C -0.401 176.419 176.870 -0.084 0.000 1.013 153 L CA -0.970 53.666 54.840 -0.340 0.000 0.816 153 L CB 1.672 43.352 42.059 -0.632 0.000 1.278 153 L HN 0.417 nan 8.230 nan 0.000 0.431 154 Q N 1.143 120.993 119.800 0.083 0.000 2.340 154 Q HA 0.558 4.898 4.340 -0.001 0.000 0.268 154 Q C -0.467 175.701 176.000 0.279 0.000 1.031 154 Q CA -0.395 55.518 55.803 0.183 0.000 0.804 154 Q CB 2.158 30.930 28.738 0.056 0.000 1.286 154 Q HN 0.679 nan 8.270 nan 0.000 0.448 155 G N 1.985 110.908 108.800 0.205 0.000 2.370 155 G HA2 0.548 4.508 3.960 -0.001 0.000 0.272 155 G HA3 0.548 4.508 3.960 -0.001 0.000 0.272 155 G C -1.101 173.710 174.900 -0.148 0.000 1.208 155 G CA -0.298 44.608 45.100 -0.323 0.000 0.856 155 G HN 0.503 nan 8.290 nan 0.000 0.500 156 V N 3.519 123.305 119.914 -0.213 0.000 2.668 156 V HA 0.397 4.517 4.120 -0.001 0.000 0.304 156 V C -0.211 175.807 176.094 -0.127 0.000 1.071 156 V CA -0.605 61.635 62.300 -0.099 0.000 0.894 156 V CB 1.698 33.498 31.823 -0.038 0.000 1.008 156 V HN 0.652 nan 8.190 nan 0.000 0.425 157 L N 3.691 124.874 121.223 -0.066 0.000 2.329 157 L HA 0.481 4.821 4.340 -0.001 0.000 0.279 157 L C 0.814 177.716 176.870 0.054 0.000 1.014 157 L CA -0.475 54.358 54.840 -0.011 0.000 0.814 157 L CB 1.730 43.796 42.059 0.011 0.000 1.257 157 L HN 0.693 nan 8.230 nan 0.000 0.424 158 F N 2.156 122.069 119.950 -0.060 0.000 2.146 158 F HA -0.082 4.444 4.527 -0.002 0.000 0.298 158 F C 1.025 176.759 175.800 -0.110 0.000 1.096 158 F CA 1.116 59.071 58.000 -0.075 0.000 1.275 158 F CB 0.217 39.154 39.000 -0.105 0.000 1.008 158 F HN 0.615 nan 8.300 nan 0.000 0.480 159 N N -0.612 118.027 118.700 -0.102 0.000 2.519 159 N HA 0.047 4.786 4.740 -0.001 0.000 0.286 159 N C 0.086 175.539 175.510 -0.095 0.000 1.079 159 N CA -0.635 52.260 53.050 -0.258 0.000 0.878 159 N CB 0.427 38.511 38.487 -0.672 0.000 1.375 159 N HN 0.235 nan 8.380 nan 0.000 0.514 160 Y N 2.925 123.180 120.300 -0.075 0.000 2.497 160 Y HA 0.184 4.734 4.550 -0.001 0.000 0.292 160 Y C 1.018 176.898 175.900 -0.032 0.000 1.137 160 Y CA 0.887 58.969 58.100 -0.030 0.000 1.285 160 Y CB 0.060 38.522 38.460 0.003 0.000 0.991 160 Y HN 0.456 nan 8.280 nan 0.000 0.556 161 R N 0.362 120.461 120.500 -0.668 0.000 2.310 161 R HA 0.111 4.451 4.340 -0.001 0.000 0.202 161 R C 0.170 176.256 176.300 -0.358 0.000 0.933 161 R CA 0.321 56.067 56.100 -0.590 0.000 1.054 161 R CB -0.094 29.858 30.300 -0.579 0.000 0.985 161 R HN 0.177 nan 8.270 nan 0.000 0.489 162 T N 2.199 116.541 114.554 -0.354 0.000 2.871 162 T HA -0.004 4.346 4.350 -0.001 0.000 0.296 162 T C 0.177 174.555 174.700 -0.538 0.000 0.998 162 T CA 0.640 62.450 62.100 -0.483 0.000 1.162 162 T CB 0.580 69.056 68.868 -0.654 0.000 0.947 162 T HN 0.028 nan 8.240 nan 0.000 0.536 163 K N 3.570 123.668 120.400 -0.504 0.000 2.263 163 K HA 0.230 4.549 4.320 -0.001 0.000 0.282 163 K C -0.716 175.536 176.600 -0.580 0.000 1.089 163 K CA -0.335 55.691 56.287 -0.435 0.000 0.907 163 K CB 0.485 32.829 32.500 -0.260 0.000 1.148 163 K HN 0.529 nan 8.250 nan 0.000 0.470 164 Y N 3.740 123.678 120.300 -0.604 0.000 2.309 164 Y HA 0.148 4.697 4.550 -0.001 0.000 0.327 164 Y C -1.601 174.002 175.900 -0.495 0.000 1.172 164 Y CA -1.957 55.756 58.100 -0.644 0.000 1.280 164 Y CB 0.279 38.158 38.460 -0.968 0.000 1.234 164 Y HN 0.502 nan 8.280 nan 0.000 0.512 165 P HA 0.092 nan 4.420 nan 0.000 0.279 165 P C -0.997 176.388 177.300 0.142 0.000 1.252 165 P CA -0.562 62.553 63.100 0.025 0.000 0.811 165 P CB 0.957 32.681 31.700 0.039 0.000 1.035 166 D N 0.151 120.625 120.400 0.123 0.000 2.488 166 D HA 0.264 4.903 4.640 -0.001 0.000 0.238 166 D C 1.623 177.994 176.300 0.118 0.000 1.138 166 D CA 1.813 55.897 54.000 0.140 0.000 0.873 166 D CB -0.184 40.669 40.800 0.089 0.000 1.183 166 D HN 0.729 nan 8.370 nan 0.000 0.458 167 G N 1.250 110.115 108.800 0.109 0.000 2.213 167 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.236 167 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.236 167 G C 0.519 175.462 174.900 0.071 0.000 0.991 167 G CA 0.489 45.631 45.100 0.071 0.000 0.629 167 G HN 0.840 nan 8.290 nan 0.000 0.517 168 T N -0.804 113.838 114.554 0.147 0.000 2.925 168 T HA 0.761 5.110 4.350 -0.001 0.000 0.285 168 T C 0.021 174.782 174.700 0.102 0.000 1.021 168 T CA -0.843 61.345 62.100 0.147 0.000 1.042 168 T CB 2.310 71.325 68.868 0.245 0.000 1.037 168 T HN 0.537 nan 8.240 nan 0.000 0.481 169 I N 3.429 123.926 120.570 -0.121 0.000 2.339 169 I HA 0.542 4.712 4.170 -0.001 0.000 0.290 169 I C -0.697 175.479 176.117 0.099 0.000 0.994 169 I CA -0.937 60.181 61.300 -0.303 0.000 1.191 169 I CB 0.650 38.209 38.000 -0.735 0.000 1.343 169 I HN 0.726 nan 8.210 nan 0.000 0.458 170 F N 5.123 125.170 119.950 0.163 0.000 2.650 170 F HA 0.771 5.297 4.527 -0.001 0.000 0.320 170 F C -2.982 172.795 175.800 -0.039 0.000 1.091 170 F CA -3.461 54.541 58.000 0.003 0.000 0.962 170 F CB 0.036 38.846 39.000 -0.317 0.000 1.363 170 F HN 0.091 nan 8.300 nan 0.000 0.482 171 P HA 0.135 nan 4.420 nan 0.000 0.266 171 P C -0.817 176.456 177.300 -0.045 0.000 1.215 171 P CA -0.075 62.761 63.100 -0.440 0.000 0.763 171 P CB 0.579 31.565 31.700 -1.191 0.000 0.806 172 K N 2.791 123.246 120.400 0.091 0.000 2.095 172 K HA 0.234 4.554 4.320 -0.001 0.000 0.252 172 K C 0.419 177.167 176.600 0.248 0.000 0.977 172 K CA -0.610 55.778 56.287 0.168 0.000 0.900 172 K CB 0.554 33.099 32.500 0.074 0.000 1.060 172 K HN 0.425 nan 8.250 nan 0.000 0.449 173 N N -0.423 118.402 118.700 0.207 0.000 2.727 173 N HA -0.233 4.507 4.740 -0.001 0.000 0.249 173 N C -0.683 174.973 175.510 0.244 0.000 1.048 173 N CA 0.408 53.570 53.050 0.186 0.000 0.714 173 N CB -0.898 37.667 38.487 0.130 0.000 0.959 173 N HN 0.673 nan 8.380 nan 0.000 0.544 174 A N 0.503 123.483 122.820 0.267 0.000 2.498 174 A HA 0.495 4.814 4.320 -0.001 0.000 0.239 174 A C 1.039 178.783 177.584 0.266 0.000 1.068 174 A CA 0.933 53.149 52.037 0.298 0.000 0.766 174 A CB 0.357 19.503 19.000 0.244 0.000 1.003 174 A HN 0.420 nan 8.150 nan 0.000 0.497 175 T N -1.678 112.953 114.554 0.129 0.000 2.831 175 T HA 0.408 4.757 4.350 -0.001 0.000 0.287 175 T C 0.805 175.112 174.700 -0.654 0.000 1.070 175 T CA 0.104 62.090 62.100 -0.189 0.000 1.010 175 T CB 0.865 69.650 68.868 -0.138 0.000 1.264 175 T HN 0.940 nan 8.240 nan 0.000 0.532 176 V N 1.034 120.308 119.914 -1.066 0.000 2.568 176 V HA -0.145 3.974 4.120 -0.001 0.000 0.253 176 V C 2.309 178.204 176.094 -0.331 0.000 1.072 176 V CA 1.895 63.653 62.300 -0.904 0.000 1.084 176 V CB -0.860 30.611 31.823 -0.587 0.000 0.676 176 V HN 0.803 nan 8.190 nan 0.000 0.469 177 Q N -0.433 119.230 119.800 -0.228 0.000 2.364 177 Q HA -0.059 4.280 4.340 -0.001 0.000 0.207 177 Q C 2.347 178.315 176.000 -0.052 0.000 0.970 177 Q CA 1.422 57.157 55.803 -0.113 0.000 0.888 177 Q CB -0.450 28.229 28.738 -0.098 0.000 0.951 177 Q HN 0.677 nan 8.270 nan 0.000 0.469 178 S N 1.332 117.026 115.700 -0.010 0.000 2.442 178 S HA -0.142 4.328 4.470 -0.001 0.000 0.236 178 S C 1.698 176.331 174.600 0.055 0.000 1.007 178 S CA 0.748 59.014 58.200 0.110 0.000 0.965 178 S CB -0.043 63.304 63.200 0.246 0.000 0.773 178 S HN 0.443 nan 8.310 nan 0.000 0.504 179 Q N 0.197 120.008 119.800 0.018 0.000 2.436 179 Q HA -0.033 4.306 4.340 -0.001 0.000 0.209 179 Q C 1.984 177.976 176.000 -0.014 0.000 0.965 179 Q CA 1.217 57.020 55.803 -0.000 0.000 0.910 179 Q CB 0.028 28.762 28.738 -0.007 0.000 0.980 179 Q HN 0.694 nan 8.270 nan 0.000 0.491 180 V N -5.483 114.425 119.914 -0.011 0.000 3.102 180 V HA 0.339 4.458 4.120 -0.001 0.000 0.225 180 V C 0.277 176.370 176.094 -0.001 0.000 1.301 180 V CA -0.286 62.009 62.300 -0.008 0.000 1.308 180 V CB 0.983 32.797 31.823 -0.016 0.000 1.129 180 V HN 0.064 nan 8.190 nan 0.000 0.502 181 M N 1.986 121.582 119.600 -0.006 0.000 2.362 181 M HA 0.396 4.875 4.480 -0.001 0.000 0.242 181 M C -1.813 174.468 176.300 -0.031 0.000 0.995 181 M CA -0.021 55.275 55.300 -0.006 0.000 0.904 181 M CB 1.235 33.829 32.600 -0.009 0.000 2.202 181 M HN 0.645 nan 8.290 nan 0.000 0.464 182 N N 1.007 119.682 118.700 -0.042 0.000 2.531 182 N HA 0.326 5.066 4.740 -0.001 0.000 0.268 182 N C 0.879 176.257 175.510 -0.220 0.000 1.023 182 N CA -0.006 52.946 53.050 -0.163 0.000 0.896 182 N CB 1.468 39.800 38.487 -0.259 0.000 1.233 182 N HN 0.661 nan 8.380 nan 0.000 0.512 183 T N -0.368 114.095 114.554 -0.152 0.000 3.098 183 T HA -0.108 4.241 4.350 -0.001 0.000 0.266 183 T C 1.193 175.815 174.700 -0.130 0.000 1.145 183 T CA 0.736 62.772 62.100 -0.106 0.000 1.092 183 T CB -0.041 68.786 68.868 -0.068 0.000 0.908 183 T HN 0.608 nan 8.240 nan 0.000 0.526 184 E N 0.772 120.826 120.200 -0.242 0.000 2.204 184 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 184 E C 0.119 176.661 176.600 -0.096 0.000 0.989 184 E CA 0.499 56.779 56.400 -0.199 0.000 0.824 184 E CB -0.039 29.513 29.700 -0.247 0.000 0.756 184 E HN 0.643 nan 8.360 nan 0.000 0.477 185 H N 1.612 120.700 119.070 0.031 0.000 3.198 185 H HA 0.163 4.718 4.556 -0.001 0.000 0.255 185 H C -0.442 174.998 175.328 0.187 0.000 1.729 185 H CA 0.271 56.374 56.048 0.091 0.000 1.495 185 H CB -0.350 29.397 29.762 -0.025 0.000 1.807 185 H HN -0.101 nan 8.280 nan 0.000 0.554 186 K N 1.400 121.926 120.400 0.210 0.000 2.221 186 K HA 0.807 5.126 4.320 -0.001 0.000 0.258 186 K C -0.127 176.415 176.600 -0.097 0.000 0.944 186 K CA -0.770 55.534 56.287 0.029 0.000 0.823 186 K CB 3.122 35.563 32.500 -0.097 0.000 1.113 186 K HN 0.480 nan 8.250 nan 0.000 0.431 187 A N 2.183 124.781 122.820 -0.370 0.000 2.602 187 A HA 0.714 5.034 4.320 -0.001 0.000 0.290 187 A C -1.875 175.234 177.584 -0.791 0.000 1.114 187 A CA -0.742 50.944 52.037 -0.584 0.000 0.683 187 A CB 0.939 19.430 19.000 -0.849 0.000 1.281 187 A HN 0.518 nan 8.150 nan 0.000 0.416 188 Y N -0.245 119.790 120.300 -0.442 0.000 2.377 188 Y HA 0.518 5.068 4.550 -0.001 0.000 0.339 188 Y C 0.194 175.640 175.900 -0.757 0.000 1.011 188 Y CA -0.790 57.026 58.100 -0.473 0.000 1.093 188 Y CB 1.738 40.019 38.460 -0.298 0.000 1.201 188 Y HN 0.506 nan 8.280 nan 0.000 0.455 189 L N 4.985 125.845 121.223 -0.604 0.000 2.448 189 L HA 0.209 4.549 4.340 -0.001 0.000 0.278 189 L C -0.004 176.704 176.870 -0.270 0.000 1.201 189 L CA 0.026 54.428 54.840 -0.730 0.000 1.036 189 L CB -0.984 40.749 42.059 -0.544 0.000 1.325 189 L HN 0.735 nan 8.230 nan 0.000 0.441 190 D N 2.008 122.323 120.400 -0.141 0.000 2.563 190 D HA 0.186 4.825 4.640 -0.001 0.000 0.237 190 D C -0.007 176.376 176.300 0.138 0.000 1.282 190 D CA -0.194 53.839 54.000 0.055 0.000 0.816 190 D CB 0.148 40.973 40.800 0.042 0.000 1.066 190 D HN 0.359 nan 8.370 nan 0.000 0.501 191 K N 0.028 120.555 120.400 0.212 0.000 2.569 191 K HA 0.258 4.578 4.320 -0.001 0.000 0.259 191 K C -1.308 175.415 176.600 0.204 0.000 0.932 191 K CA -0.633 55.767 56.287 0.188 0.000 0.833 191 K CB 1.524 34.124 32.500 0.167 0.000 1.340 191 K HN -0.191 nan 8.250 nan 0.000 0.429 192 N N 2.244 121.021 118.700 0.128 0.000 2.483 192 N HA 0.145 4.884 4.740 -0.001 0.000 0.269 192 N C -0.609 174.966 175.510 0.109 0.000 1.209 192 N CA 0.167 53.292 53.050 0.126 0.000 0.969 192 N CB 0.975 39.515 38.487 0.087 0.000 1.173 192 N HN 0.610 nan 8.380 nan 0.000 0.475 193 K N -0.742 119.729 120.400 0.118 0.000 3.016 193 K HA -0.258 4.061 4.320 -0.001 0.000 0.262 193 K C 0.075 176.720 176.600 0.075 0.000 1.043 193 K CA 0.689 57.035 56.287 0.097 0.000 0.761 193 K CB -1.368 31.177 32.500 0.075 0.000 1.230 193 K HN 0.633 nan 8.250 nan 0.000 0.485 194 A N -0.664 122.202 122.820 0.077 0.000 1.933 194 A HA 0.184 4.503 4.320 -0.001 0.000 0.198 194 A C -0.076 177.427 177.584 -0.135 0.000 1.617 194 A CA -0.008 51.983 52.037 -0.076 0.000 1.039 194 A CB 0.356 19.225 19.000 -0.218 0.000 1.066 194 A HN 0.233 nan 8.150 nan 0.000 0.484 195 Y N 1.637 121.998 120.300 0.102 0.000 2.518 195 Y HA 0.417 4.967 4.550 -0.001 0.000 0.344 195 Y C -2.587 173.509 175.900 0.328 0.000 0.982 195 Y CA -2.747 55.439 58.100 0.144 0.000 1.234 195 Y CB 0.450 38.813 38.460 -0.161 0.000 1.114 195 Y HN 0.177 nan 8.280 nan 0.000 0.515 196 P HA -0.003 nan 4.420 nan 0.000 0.271 196 P C 0.826 178.311 177.300 0.309 0.000 1.216 196 P CA 0.048 63.304 63.100 0.259 0.000 0.771 196 P CB 1.259 33.022 31.700 0.105 0.000 0.864 197 V N 3.769 123.744 119.914 0.101 0.000 2.332 197 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 197 V C 2.127 178.182 176.094 -0.066 0.000 1.055 197 V CA 2.439 64.699 62.300 -0.067 0.000 1.038 197 V CB -1.394 30.219 31.823 -0.349 0.000 0.651 197 V HN 0.697 nan 8.190 nan 0.000 0.450 198 E N -0.806 119.331 120.200 -0.105 0.000 2.409 198 E HA -0.182 4.168 4.350 -0.001 0.000 0.198 198 E C 1.893 178.416 176.600 -0.130 0.000 1.024 198 E CA 1.561 57.888 56.400 -0.121 0.000 0.861 198 E CB -0.468 29.197 29.700 -0.058 0.000 0.788 198 E HN 0.629 nan 8.360 nan 0.000 0.521 199 C N -0.380 118.794 119.300 -0.210 0.000 2.674 199 C HA 0.245 4.705 4.460 -0.001 0.000 0.276 199 C C 0.073 174.709 174.990 -0.590 0.000 1.300 199 C CA -0.551 58.133 59.018 -0.557 0.000 1.732 199 C CB -0.949 26.162 27.740 -1.049 0.000 2.076 199 C HN 0.454 nan 8.230 nan 0.000 0.548 200 W N 0.038 121.306 121.300 -0.054 0.000 2.915 200 W HA 0.602 5.262 4.660 -0.000 0.000 0.337 200 W C -0.599 175.860 176.519 -0.100 0.000 1.102 200 W CA -0.693 56.595 57.345 -0.096 0.000 1.224 200 W CB 1.185 30.554 29.460 -0.151 0.000 1.416 200 W HN -0.137 nan 8.180 nan 0.000 0.503 201 V N -0.150 119.816 119.914 0.088 0.000 3.102 201 V HA 0.714 4.833 4.120 -0.001 0.000 0.312 201 V C -2.811 173.167 176.094 -0.192 0.000 1.135 201 V CA -3.567 58.700 62.300 -0.055 0.000 1.022 201 V CB 1.635 33.429 31.823 -0.048 0.000 1.056 201 V HN 0.255 nan 8.190 nan 0.000 0.436 202 P HA 0.110 nan 4.420 nan 0.000 0.262 202 P C -0.837 176.280 177.300 -0.304 0.000 1.182 202 P CA 0.473 63.264 63.100 -0.514 0.000 0.761 202 P CB 0.135 31.119 31.700 -1.192 0.000 0.795 203 D N 5.546 125.822 120.400 -0.207 0.000 2.344 203 D HA 0.052 4.692 4.640 -0.001 0.000 0.253 203 D C -1.336 174.965 176.300 0.002 0.000 1.255 203 D CA -2.189 51.764 54.000 -0.080 0.000 0.894 203 D CB 0.533 41.281 40.800 -0.085 0.000 1.067 203 D HN 0.208 nan 8.370 nan 0.000 0.492 204 P HA -0.090 nan 4.420 nan 0.000 0.229 204 P C 1.053 178.407 177.300 0.089 0.000 1.160 204 P CA 0.793 63.983 63.100 0.149 0.000 0.777 204 P CB -0.045 31.741 31.700 0.143 0.000 0.814 205 T N -4.156 110.426 114.554 0.047 0.000 3.085 205 T HA 0.126 4.475 4.350 -0.001 0.000 0.263 205 T C 1.280 175.995 174.700 0.025 0.000 1.127 205 T CA 0.244 62.362 62.100 0.029 0.000 1.103 205 T CB 0.063 68.938 68.868 0.011 0.000 0.921 205 T HN 0.079 nan 8.240 nan 0.000 0.510 206 R N 0.015 120.532 120.500 0.029 0.000 3.412 206 R HA 0.465 4.804 4.340 -0.001 0.000 0.216 206 R C -0.134 176.201 176.300 0.059 0.000 1.677 206 R CA -0.839 55.276 56.100 0.024 0.000 0.931 206 R CB 0.208 30.500 30.300 -0.013 0.000 2.019 206 R HN 0.010 nan 8.270 nan 0.000 0.537 207 N N 1.326 120.058 118.700 0.053 0.000 2.741 207 N HA -0.210 4.529 4.740 -0.001 0.000 0.250 207 N C 0.474 176.036 175.510 0.086 0.000 1.115 207 N CA 1.167 54.272 53.050 0.091 0.000 0.724 207 N CB -0.785 37.814 38.487 0.186 0.000 1.090 207 N HN 0.627 nan 8.380 nan 0.000 0.558 208 E N 0.477 120.711 120.200 0.058 0.000 2.130 208 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 208 E C 1.021 177.651 176.600 0.049 0.000 0.998 208 E CA 1.322 57.751 56.400 0.049 0.000 0.806 208 E CB 0.017 29.740 29.700 0.038 0.000 0.738 208 E HN 0.306 nan 8.360 nan 0.000 0.459 209 N N -0.257 118.472 118.700 0.047 0.000 2.273 209 N HA 0.069 4.809 4.740 -0.001 0.000 0.231 209 N C -1.533 174.014 175.510 0.062 0.000 1.134 209 N CA 0.090 53.169 53.050 0.048 0.000 0.856 209 N CB 0.845 39.350 38.487 0.031 0.000 1.068 209 N HN -0.102 nan 8.380 nan 0.000 0.510 210 T N 0.018 114.617 114.554 0.075 0.000 2.909 210 T HA 0.486 4.836 4.350 -0.001 0.000 0.299 210 T C -1.027 173.720 174.700 0.079 0.000 1.073 210 T CA -0.748 61.415 62.100 0.104 0.000 0.999 210 T CB 1.721 70.669 68.868 0.134 0.000 1.098 210 T HN -0.093 nan 8.240 nan 0.000 0.477 211 R N 2.360 122.905 120.500 0.074 0.000 2.393 211 R HA 0.476 4.816 4.340 -0.001 0.000 0.315 211 R C -1.269 174.952 176.300 -0.132 0.000 0.952 211 R CA -0.723 55.321 56.100 -0.095 0.000 0.842 211 R CB 0.992 31.310 30.300 0.029 0.000 1.163 211 R HN 0.810 nan 8.270 nan 0.000 0.450 212 Y N 0.218 120.235 120.300 -0.472 0.000 2.524 212 Y HA 0.813 5.363 4.550 -0.001 0.000 0.344 212 Y C -1.235 174.134 175.900 -0.884 0.000 1.012 212 Y CA -1.803 56.026 58.100 -0.452 0.000 1.068 212 Y CB 1.449 39.902 38.460 -0.011 0.000 1.249 212 Y HN 0.324 nan 8.280 nan 0.000 0.468 213 F N 1.399 121.142 119.950 -0.345 0.000 2.573 213 F HA 0.788 5.314 4.527 -0.001 0.000 0.316 213 F C 0.114 175.659 175.800 -0.424 0.000 1.148 213 F CA -1.047 56.684 58.000 -0.449 0.000 0.940 213 F CB 2.476 40.975 39.000 -0.835 0.000 1.214 213 F HN 0.957 nan 8.300 nan 0.000 0.448 214 G N 0.565 109.456 108.800 0.152 0.000 2.718 214 G HA2 0.643 4.602 3.960 -0.001 0.000 0.295 214 G HA3 0.643 4.602 3.960 -0.001 0.000 0.295 214 G C -1.770 173.247 174.900 0.196 0.000 1.421 214 G CA -0.883 44.326 45.100 0.181 0.000 0.902 214 G HN 0.470 nan 8.290 nan 0.000 0.501 215 T N 1.024 115.651 114.554 0.121 0.000 2.937 215 T HA 0.420 4.770 4.350 -0.001 0.000 0.297 215 T C -0.847 174.066 174.700 0.355 0.000 0.991 215 T CA -0.351 61.886 62.100 0.229 0.000 0.990 215 T CB 1.582 70.554 68.868 0.173 0.000 0.991 215 T HN 0.530 nan 8.240 nan 0.000 0.440 216 L N 3.893 125.376 121.223 0.433 0.000 2.264 216 L HA 0.577 4.916 4.340 -0.001 0.000 0.289 216 L C -0.255 176.756 176.870 0.234 0.000 1.044 216 L CA 0.158 55.232 54.840 0.390 0.000 0.807 216 L CB 0.869 43.074 42.059 0.243 0.000 1.192 216 L HN 0.601 nan 8.230 nan 0.000 0.425 217 T N 4.650 119.333 114.554 0.214 0.000 2.874 217 T HA 0.566 4.915 4.350 -0.001 0.000 0.321 217 T C 0.310 175.097 174.700 0.144 0.000 1.075 217 T CA -0.429 61.769 62.100 0.164 0.000 0.966 217 T CB 0.924 69.888 68.868 0.161 0.000 1.001 217 T HN 0.778 nan 8.240 nan 0.000 0.476 218 G N 0.967 109.838 108.800 0.118 0.000 2.477 218 G HA2 0.725 4.685 3.960 -0.001 0.000 0.304 218 G HA3 0.725 4.685 3.960 -0.001 0.000 0.304 218 G C 0.074 175.026 174.900 0.087 0.000 1.175 218 G CA -0.447 44.714 45.100 0.102 0.000 0.907 218 G HN 1.036 nan 8.290 nan 0.000 0.509 219 G N -0.130 108.715 108.800 0.075 0.000 2.764 219 G HA2 0.098 4.057 3.960 -0.001 0.000 0.678 219 G HA3 0.098 4.057 3.960 -0.001 0.000 0.678 219 G C 0.405 175.334 174.900 0.047 0.000 1.341 219 G CA 0.239 45.373 45.100 0.057 0.000 0.836 219 G HN 0.877 nan 8.290 nan 0.000 0.632 220 E N 0.635 120.850 120.200 0.025 0.000 2.118 220 E HA -0.147 4.203 4.350 -0.001 0.000 0.195 220 E C 1.120 177.724 176.600 0.008 0.000 0.992 220 E CA 1.303 57.705 56.400 0.003 0.000 0.804 220 E CB 0.031 29.725 29.700 -0.010 0.000 0.741 220 E HN 0.314 nan 8.360 nan 0.000 0.458 221 N N 0.774 119.486 118.700 0.020 0.000 2.234 221 N HA 0.132 4.872 4.740 -0.001 0.000 0.227 221 N C -0.692 174.839 175.510 0.035 0.000 1.151 221 N CA -0.108 52.955 53.050 0.021 0.000 0.865 221 N CB 1.345 39.842 38.487 0.017 0.000 1.066 221 N HN -0.044 nan 8.380 nan 0.000 0.515 222 V N 4.102 124.046 119.914 0.049 0.000 2.617 222 V HA 0.045 4.164 4.120 -0.001 0.000 0.304 222 V C -1.869 174.262 176.094 0.061 0.000 1.040 222 V CA -0.522 61.815 62.300 0.061 0.000 1.149 222 V CB 0.541 32.413 31.823 0.081 0.000 0.914 222 V HN 0.112 nan 8.190 nan 0.000 0.487 223 P HA 0.349 nan 4.420 nan 0.000 0.286 223 P C -2.716 174.613 177.300 0.048 0.000 1.269 223 P CA -2.130 60.996 63.100 0.044 0.000 0.787 223 P CB 0.508 32.226 31.700 0.030 0.000 0.920 224 P HA 0.092 nan 4.420 nan 0.000 0.267 224 P C -0.658 176.628 177.300 -0.024 0.000 1.205 224 P CA 0.273 63.400 63.100 0.044 0.000 0.765 224 P CB 0.322 32.054 31.700 0.053 0.000 0.828 225 V N 5.360 125.230 119.914 -0.073 0.000 2.357 225 V HA 0.301 4.420 4.120 -0.001 0.000 0.281 225 V C -0.157 175.733 176.094 -0.340 0.000 1.015 225 V CA -0.320 61.865 62.300 -0.192 0.000 0.827 225 V CB 0.815 32.551 31.823 -0.146 0.000 1.018 225 V HN 0.368 nan 8.190 nan 0.000 0.432 226 L N 5.182 126.190 121.223 -0.359 0.000 2.319 226 L HA 0.607 4.947 4.340 -0.001 0.000 0.281 226 L C -0.384 176.281 176.870 -0.342 0.000 1.005 226 L CA -0.589 54.053 54.840 -0.329 0.000 0.828 226 L CB 1.348 43.291 42.059 -0.192 0.000 1.227 226 L HN 0.556 nan 8.230 nan 0.000 0.415 227 H N 4.936 123.951 119.070 -0.092 0.000 2.473 227 H HA 0.576 5.132 4.556 -0.001 0.000 0.327 227 H C -0.303 174.972 175.328 -0.089 0.000 1.105 227 H CA -0.404 55.598 56.048 -0.076 0.000 1.280 227 H CB 2.425 32.146 29.762 -0.069 0.000 1.450 227 H HN 0.550 nan 8.280 nan 0.000 0.492 228 I N -0.470 120.122 120.570 0.037 0.000 2.608 228 I HA 0.689 4.858 4.170 -0.001 0.000 0.295 228 I C -0.427 175.673 176.117 -0.029 0.000 1.049 228 I CA -0.676 60.609 61.300 -0.025 0.000 1.063 228 I CB 2.715 40.682 38.000 -0.055 0.000 1.248 228 I HN 0.448 nan 8.210 nan 0.000 0.424 229 T N 2.401 116.921 114.554 -0.056 0.000 3.003 229 T HA 0.233 4.582 4.350 -0.001 0.000 0.354 229 T C -0.784 173.873 174.700 -0.073 0.000 1.651 229 T CA -0.624 61.441 62.100 -0.059 0.000 1.103 229 T CB 1.218 70.056 68.868 -0.051 0.000 1.450 229 T HN 0.931 nan 8.240 nan 0.000 0.484 230 N N 1.255 119.913 118.700 -0.070 0.000 2.251 230 N HA 0.097 4.837 4.740 -0.001 0.000 0.217 230 N C 1.035 176.518 175.510 -0.044 0.000 1.124 230 N CA 0.467 53.478 53.050 -0.065 0.000 0.843 230 N CB 0.167 38.607 38.487 -0.078 0.000 1.024 230 N HN 0.648 nan 8.380 nan 0.000 0.501 231 T N -4.579 109.947 114.554 -0.046 0.000 3.054 231 T HA 0.527 4.876 4.350 -0.001 0.000 0.255 231 T C 0.502 175.176 174.700 -0.044 0.000 1.035 231 T CA -0.301 61.775 62.100 -0.040 0.000 0.941 231 T CB 0.092 68.938 68.868 -0.038 0.000 1.026 231 T HN 0.262 nan 8.240 nan 0.000 0.533 232 A N 1.317 124.104 122.820 -0.055 0.000 2.288 232 A HA 0.692 5.012 4.320 -0.001 0.000 0.320 232 A C -0.126 177.416 177.584 -0.071 0.000 1.217 232 A CA -0.568 51.429 52.037 -0.067 0.000 0.840 232 A CB 0.913 19.862 19.000 -0.085 0.000 1.179 232 A HN 0.314 nan 8.150 nan 0.000 0.504 233 T N 1.855 116.371 114.554 -0.063 0.000 2.841 233 T HA 0.560 4.910 4.350 -0.001 0.000 0.283 233 T C -0.225 174.433 174.700 -0.070 0.000 1.000 233 T CA -0.248 61.815 62.100 -0.062 0.000 0.977 233 T CB 1.546 70.394 68.868 -0.033 0.000 0.979 233 T HN 0.540 nan 8.240 nan 0.000 0.446 234 T N 2.603 117.105 114.554 -0.088 0.000 2.767 234 T HA 0.455 4.804 4.350 -0.001 0.000 0.284 234 T C 0.216 174.911 174.700 -0.009 0.000 0.973 234 T CA -0.508 61.545 62.100 -0.079 0.000 0.996 234 T CB 0.833 69.591 68.868 -0.185 0.000 0.927 234 T HN 0.356 nan 8.240 nan 0.000 0.456 235 V N 5.356 125.284 119.914 0.023 0.000 2.530 235 V HA 0.216 4.335 4.120 -0.001 0.000 0.282 235 V C 1.047 177.202 176.094 0.102 0.000 1.048 235 V CA -0.215 62.117 62.300 0.053 0.000 0.997 235 V CB 0.957 32.805 31.823 0.041 0.000 0.987 235 V HN 0.845 nan 8.190 nan 0.000 0.477 236 L N 4.702 125.992 121.223 0.110 0.000 2.640 236 L HA 0.295 4.634 4.340 -0.001 0.000 0.230 236 L C 0.423 177.361 176.870 0.113 0.000 1.123 236 L CA 0.090 55.019 54.840 0.147 0.000 0.900 236 L CB -0.052 42.098 42.059 0.152 0.000 1.146 236 L HN 0.475 nan 8.230 nan 0.000 0.484 237 L N 1.050 122.326 121.223 0.089 0.000 2.426 237 L HA 0.077 4.417 4.340 -0.001 0.000 0.271 237 L C 0.421 177.329 176.870 0.063 0.000 1.169 237 L CA -0.444 54.441 54.840 0.077 0.000 0.836 237 L CB 0.191 42.289 42.059 0.065 0.000 1.112 237 L HN 0.160 nan 8.230 nan 0.000 0.465 238 D N 1.679 122.120 120.400 0.068 0.000 2.440 238 D HA -0.031 4.608 4.640 -0.001 0.000 0.269 238 D C 0.978 177.265 176.300 -0.022 0.000 1.249 238 D CA -0.465 53.557 54.000 0.038 0.000 1.055 238 D CB 0.310 41.164 40.800 0.090 0.000 1.104 238 D HN 0.623 nan 8.370 nan 0.000 0.561 239 E N -0.219 119.890 120.200 -0.152 0.000 2.204 239 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 239 E C 1.469 177.856 176.600 -0.356 0.000 0.990 239 E CA 1.006 57.219 56.400 -0.312 0.000 0.821 239 E CB -0.655 28.754 29.700 -0.484 0.000 0.750 239 E HN 0.503 nan 8.360 nan 0.000 0.477 240 F N 0.859 120.815 119.950 0.011 0.000 2.797 240 F HA 0.356 4.883 4.527 -0.001 0.000 0.302 240 F C 1.639 177.448 175.800 0.014 0.000 1.130 240 F CA 0.476 58.482 58.000 0.010 0.000 1.387 240 F CB 0.289 39.294 39.000 0.009 0.000 1.107 240 F HN 0.185 nan 8.300 nan 0.000 0.577 241 G N 0.761 109.640 108.800 0.131 0.000 2.149 241 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.235 241 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.235 241 G C -0.376 174.586 174.900 0.103 0.000 1.018 241 G CA 0.055 45.212 45.100 0.094 0.000 0.728 241 G HN 0.184 nan 8.290 nan 0.000 0.508 242 V N 0.188 120.178 119.914 0.126 0.000 2.409 242 V HA 0.816 4.936 4.120 -0.001 0.000 0.291 242 V C 1.040 177.194 176.094 0.099 0.000 1.020 242 V CA -0.175 62.190 62.300 0.107 0.000 0.848 242 V CB 1.453 33.341 31.823 0.109 0.000 0.990 242 V HN 0.705 nan 8.190 nan 0.000 0.430 243 G N 4.643 113.497 108.800 0.091 0.000 2.543 243 G HA2 0.581 4.540 3.960 -0.001 0.000 0.290 243 G HA3 0.581 4.540 3.960 -0.001 0.000 0.290 243 G C -2.829 172.126 174.900 0.092 0.000 1.310 243 G CA -1.703 43.453 45.100 0.094 0.000 1.025 243 G HN 0.547 nan 8.290 nan 0.000 0.502 244 P HA 0.123 nan 4.420 nan 0.000 0.264 244 P C -0.564 176.796 177.300 0.100 0.000 1.183 244 P CA 0.398 63.555 63.100 0.095 0.000 0.763 244 P CB 0.464 32.228 31.700 0.107 0.000 0.807 245 L N 3.815 125.090 121.223 0.087 0.000 2.305 245 L HA 0.340 4.679 4.340 -0.001 0.000 0.284 245 L C -0.231 176.698 176.870 0.098 0.000 1.013 245 L CA -0.746 54.148 54.840 0.089 0.000 0.819 245 L CB 1.211 43.305 42.059 0.057 0.000 1.227 245 L HN 0.345 nan 8.230 nan 0.000 0.417 246 C N 3.445 122.827 119.300 0.136 0.000 2.383 246 C HA 0.172 4.632 4.460 -0.001 0.000 0.350 246 C C 0.775 175.839 174.990 0.124 0.000 1.173 246 C CA -1.041 58.066 59.018 0.149 0.000 1.645 246 C CB -1.278 26.577 27.740 0.191 0.000 2.221 246 C HN 0.651 nan 8.230 nan 0.000 0.528 247 K N 1.792 122.249 120.400 0.095 0.000 2.412 247 K HA 0.364 4.684 4.320 -0.001 0.000 0.281 247 K C 1.261 177.907 176.600 0.076 0.000 1.027 247 K CA 0.863 57.188 56.287 0.063 0.000 0.989 247 K CB 0.374 32.892 32.500 0.030 0.000 0.935 247 K HN 0.984 nan 8.250 nan 0.000 0.475 248 G N 3.220 112.054 108.800 0.057 0.000 2.179 248 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.257 248 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.257 248 G C -0.291 174.654 174.900 0.074 0.000 1.010 248 G CA 0.281 45.413 45.100 0.053 0.000 0.736 248 G HN 0.936 nan 8.290 nan 0.000 0.513 249 D N -0.878 119.592 120.400 0.116 0.000 2.723 249 D HA -0.148 4.491 4.640 -0.001 0.000 0.236 249 D C 0.039 176.393 176.300 0.091 0.000 1.138 249 D CA 1.526 55.631 54.000 0.176 0.000 0.676 249 D CB -1.360 39.558 40.800 0.197 0.000 1.069 249 D HN 0.670 nan 8.370 nan 0.000 0.430 250 N N 0.475 119.220 118.700 0.076 0.000 2.314 250 N HA 0.492 5.232 4.740 -0.001 0.000 0.294 250 N C -0.493 175.028 175.510 0.020 0.000 1.029 250 N CA -0.612 52.432 53.050 -0.009 0.000 0.845 250 N CB 2.160 40.641 38.487 -0.009 0.000 1.321 250 N HN 0.079 nan 8.380 nan 0.000 0.481 251 L N 2.697 123.857 121.223 -0.104 0.000 2.295 251 L HA 0.475 4.815 4.340 -0.001 0.000 0.285 251 L C -1.423 175.338 176.870 -0.181 0.000 1.035 251 L CA -0.467 54.339 54.840 -0.057 0.000 0.806 251 L CB 0.488 42.484 42.059 -0.104 0.000 1.214 251 L HN 0.378 nan 8.230 nan 0.000 0.426 252 Y N 5.521 125.777 120.300 -0.072 0.000 2.331 252 Y HA 0.582 5.132 4.550 -0.001 0.000 0.338 252 Y C -0.529 175.298 175.900 -0.122 0.000 0.976 252 Y CA -0.429 57.618 58.100 -0.088 0.000 1.137 252 Y CB 1.387 39.817 38.460 -0.051 0.000 1.172 252 Y HN 0.408 nan 8.280 nan 0.000 0.478 253 L N 3.430 124.570 121.223 -0.138 0.000 2.322 253 L HA 0.694 5.034 4.340 -0.001 0.000 0.281 253 L C -0.423 176.336 176.870 -0.186 0.000 1.014 253 L CA -0.503 54.123 54.840 -0.358 0.000 0.815 253 L CB 1.760 43.267 42.059 -0.921 0.000 1.247 253 L HN 0.525 nan 8.230 nan 0.000 0.421 254 S N 1.584 117.295 115.700 0.018 0.000 2.548 254 S HA 0.924 5.394 4.470 -0.001 0.000 0.286 254 S C -0.815 174.072 174.600 0.477 0.000 1.098 254 S CA -0.696 57.664 58.200 0.266 0.000 0.930 254 S CB 2.393 65.827 63.200 0.389 0.000 1.070 254 S HN 0.752 nan 8.310 nan 0.000 0.480 255 A N 1.357 124.497 122.820 0.533 0.000 2.604 255 A HA 0.819 5.139 4.320 -0.001 0.000 0.295 255 A C -1.748 176.094 177.584 0.429 0.000 1.067 255 A CA -0.664 51.703 52.037 0.551 0.000 0.683 255 A CB 1.305 20.620 19.000 0.524 0.000 1.281 255 A HN 0.686 nan 8.150 nan 0.000 0.407 256 V N 1.580 121.696 119.914 0.336 0.000 2.623 256 V HA 0.520 4.639 4.120 -0.001 0.000 0.304 256 V C -1.336 174.768 176.094 0.018 0.000 1.054 256 V CA -0.608 61.740 62.300 0.080 0.000 0.882 256 V CB 2.127 33.910 31.823 -0.067 0.000 1.002 256 V HN 0.868 nan 8.190 nan 0.000 0.424 257 D N 3.344 123.739 120.400 -0.009 0.000 2.513 257 D HA 0.216 4.855 4.640 -0.001 0.000 0.295 257 D C -0.498 175.703 176.300 -0.165 0.000 1.202 257 D CA -0.043 53.913 54.000 -0.074 0.000 0.849 257 D CB 2.139 43.031 40.800 0.153 0.000 1.116 257 D HN 0.279 nan 8.370 nan 0.000 0.502 258 V N 1.376 121.128 119.914 -0.269 0.000 2.415 258 V HA -0.021 4.098 4.120 -0.001 0.000 0.267 258 V C 1.481 177.461 176.094 -0.190 0.000 1.042 258 V CA -0.221 61.969 62.300 -0.184 0.000 1.000 258 V CB 0.937 32.606 31.823 -0.257 0.000 1.015 258 V HN 0.592 nan 8.190 nan 0.000 0.478 259 C N 3.829 123.128 119.300 -0.003 0.000 2.563 259 C HA 0.552 5.012 4.460 -0.001 0.000 0.268 259 C C 1.420 176.510 174.990 0.166 0.000 1.365 259 C CA 0.509 59.594 59.018 0.112 0.000 1.754 259 C CB -1.398 26.420 27.740 0.129 0.000 1.932 259 C HN 1.187 nan 8.230 nan 0.000 0.536 260 G N -0.268 108.664 108.800 0.220 0.000 2.320 260 G HA2 0.178 4.137 3.960 -0.001 0.000 0.274 260 G HA3 0.178 4.137 3.960 -0.001 0.000 0.274 260 G C -1.394 173.658 174.900 0.252 0.000 1.324 260 G CA -0.793 44.455 45.100 0.247 0.000 0.957 260 G HN 0.060 nan 8.290 nan 0.000 0.481 261 M N 0.337 119.997 119.600 0.101 0.000 2.383 261 M HA 0.564 5.044 4.480 -0.001 0.000 0.325 261 M C -0.812 175.551 176.300 0.106 0.000 1.092 261 M CA -0.578 54.730 55.300 0.013 0.000 0.961 261 M CB 2.526 34.992 32.600 -0.223 0.000 1.672 261 M HN 0.507 nan 8.290 nan 0.000 0.438 262 F N 1.679 121.644 119.950 0.026 0.000 2.404 262 F HA 0.433 4.960 4.527 -0.000 0.000 0.345 262 F C -0.403 175.410 175.800 0.023 0.000 1.110 262 F CA -0.198 57.842 58.000 0.066 0.000 1.130 262 F CB 0.979 40.106 39.000 0.212 0.000 1.129 262 F HN 0.420 nan 8.300 nan 0.000 0.500 263 T N 6.337 120.435 114.554 -0.759 0.000 2.743 263 T HA 0.208 4.558 4.350 -0.001 0.000 0.292 263 T C -0.262 173.816 174.700 -1.036 0.000 0.972 263 T CA -0.817 60.878 62.100 -0.675 0.000 0.967 263 T CB 0.374 69.027 68.868 -0.358 0.000 0.926 263 T HN 0.701 nan 8.240 nan 0.000 0.459 264 N N 2.603 120.859 118.700 -0.740 0.000 2.364 264 N HA 0.193 4.933 4.740 -0.001 0.000 0.264 264 N C 1.152 176.518 175.510 -0.240 0.000 1.263 264 N CA -0.782 51.995 53.050 -0.455 0.000 0.959 264 N CB 0.635 39.035 38.487 -0.145 0.000 1.204 264 N HN 0.333 nan 8.380 nan 0.000 0.550 265 R N -0.939 119.488 120.500 -0.123 0.000 2.139 265 R HA -0.139 4.201 4.340 -0.001 0.000 0.243 265 R C 1.624 177.877 176.300 -0.078 0.000 1.145 265 R CA 1.813 57.864 56.100 -0.081 0.000 0.976 265 R CB -0.573 29.704 30.300 -0.038 0.000 0.866 265 R HN 0.837 nan 8.270 nan 0.000 0.449 266 S N -1.293 114.360 115.700 -0.079 0.000 2.522 266 S HA 0.079 4.548 4.470 -0.001 0.000 0.227 266 S C 1.486 176.038 174.600 -0.079 0.000 0.986 266 S CA 0.656 58.817 58.200 -0.066 0.000 0.929 266 S CB 0.667 63.835 63.200 -0.053 0.000 0.769 266 S HN 0.527 nan 8.310 nan 0.000 0.529 267 G N 1.159 109.891 108.800 -0.112 0.000 2.213 267 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.226 267 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.226 267 G C 0.250 175.072 174.900 -0.131 0.000 0.992 267 G CA 0.110 45.138 45.100 -0.119 0.000 0.632 267 G HN 1.408 nan 8.290 nan 0.000 0.511 268 S N 0.041 115.668 115.700 -0.121 0.000 2.579 268 S HA 0.637 5.106 4.470 -0.001 0.000 0.275 268 S C -0.085 174.424 174.600 -0.151 0.000 1.345 268 S CA 0.227 58.359 58.200 -0.114 0.000 1.031 268 S CB 1.595 64.749 63.200 -0.078 0.000 0.892 268 S HN 0.592 nan 8.310 nan 0.000 0.529 269 Q N 1.130 120.842 119.800 -0.146 0.000 2.375 269 Q HA 0.485 4.824 4.340 -0.001 0.000 0.271 269 Q C -1.148 174.769 176.000 -0.138 0.000 1.074 269 Q CA -0.670 55.031 55.803 -0.171 0.000 0.808 269 Q CB 2.317 30.918 28.738 -0.228 0.000 1.327 269 Q HN 0.757 nan 8.270 nan 0.000 0.441 270 Q N 0.764 120.543 119.800 -0.035 0.000 2.372 270 Q HA 0.367 4.707 4.340 -0.001 0.000 0.273 270 Q C -1.388 174.653 176.000 0.069 0.000 1.078 270 Q CA -0.735 55.097 55.803 0.049 0.000 0.806 270 Q CB 1.973 30.892 28.738 0.301 0.000 1.332 270 Q HN 0.477 nan 8.270 nan 0.000 0.435 271 W N 1.405 122.782 121.300 0.129 0.000 2.193 271 W HA 0.235 4.895 4.660 -0.000 0.000 0.338 271 W C 0.555 177.093 176.519 0.032 0.000 1.310 271 W CA 0.025 57.413 57.345 0.072 0.000 1.243 271 W CB 0.395 29.879 29.460 0.040 0.000 1.165 271 W HN 0.322 nan 8.180 nan 0.000 0.566 272 R N 2.118 122.740 120.500 0.202 0.000 2.480 272 R HA 0.653 4.992 4.340 -0.001 0.000 0.306 272 R C -0.331 175.936 176.300 -0.055 0.000 0.958 272 R CA -0.596 55.430 56.100 -0.124 0.000 0.861 272 R CB 1.029 31.179 30.300 -0.250 0.000 1.171 272 R HN 0.562 nan 8.270 nan 0.000 0.445 273 G N 3.017 111.749 108.800 -0.114 0.000 2.511 273 G HA2 0.701 4.660 3.960 -0.001 0.000 0.318 273 G HA3 0.701 4.660 3.960 -0.001 0.000 0.318 273 G C -1.363 173.502 174.900 -0.058 0.000 1.210 273 G CA -0.648 44.421 45.100 -0.052 0.000 0.969 273 G HN 0.444 nan 8.290 nan 0.000 0.484 274 L N -0.051 121.173 121.223 0.002 0.000 2.350 274 L HA 0.462 4.801 4.340 -0.001 0.000 0.260 274 L C 0.349 177.254 176.870 0.059 0.000 1.015 274 L CA -0.928 53.920 54.840 0.013 0.000 0.821 274 L CB 2.375 44.445 42.059 0.019 0.000 1.370 274 L HN 0.483 nan 8.230 nan 0.000 0.416 275 S N 0.630 116.367 115.700 0.062 0.000 2.593 275 S HA 0.360 4.829 4.470 -0.001 0.000 0.269 275 S C -0.247 174.432 174.600 0.132 0.000 1.334 275 S CA -0.348 57.927 58.200 0.125 0.000 1.015 275 S CB 0.845 64.115 63.200 0.117 0.000 0.912 275 S HN 0.469 nan 8.310 nan 0.000 0.541 276 R N 0.902 121.524 120.500 0.203 0.000 2.513 276 R HA 0.326 4.666 4.340 -0.001 0.000 0.301 276 R C -1.611 174.823 176.300 0.223 0.000 0.968 276 R CA -0.647 55.534 56.100 0.135 0.000 0.872 276 R CB 0.837 31.183 30.300 0.076 0.000 1.177 276 R HN 0.751 nan 8.270 nan 0.000 0.444 277 Y N 4.641 124.923 120.300 -0.029 0.000 2.319 277 Y HA 0.385 4.934 4.550 -0.001 0.000 0.328 277 Y C -1.514 174.287 175.900 -0.165 0.000 1.133 277 Y CA 0.045 58.160 58.100 0.025 0.000 1.265 277 Y CB 0.640 39.079 38.460 -0.035 0.000 1.218 277 Y HN 0.494 nan 8.280 nan 0.000 0.508 278 F N 5.470 125.001 119.950 -0.698 0.000 2.529 278 F HA 0.459 4.985 4.527 -0.001 0.000 0.320 278 F C -0.527 174.724 175.800 -0.915 0.000 1.118 278 F CA -1.002 56.607 58.000 -0.653 0.000 0.915 278 F CB 1.978 40.784 39.000 -0.323 0.000 1.161 278 F HN 0.347 nan 8.300 nan 0.000 0.445 279 K N 3.571 123.673 120.400 -0.497 0.000 2.545 279 K HA 0.694 5.014 4.320 -0.001 0.000 0.252 279 K C -2.066 174.472 176.600 -0.104 0.000 0.948 279 K CA -0.435 55.688 56.287 -0.273 0.000 0.827 279 K CB 1.788 34.200 32.500 -0.146 0.000 1.128 279 K HN 0.518 nan 8.250 nan 0.000 0.429 280 V N 4.358 124.230 119.914 -0.070 0.000 2.448 280 V HA 0.296 4.415 4.120 -0.001 0.000 0.295 280 V C -0.520 175.548 176.094 -0.043 0.000 1.025 280 V CA -0.955 61.325 62.300 -0.032 0.000 0.859 280 V CB 1.680 33.493 31.823 -0.017 0.000 0.988 280 V HN 0.693 nan 8.190 nan 0.000 0.431 281 Q N 4.464 124.255 119.800 -0.014 0.000 2.256 281 Q HA 0.670 5.010 4.340 -0.001 0.000 0.254 281 Q C -1.064 174.947 176.000 0.018 0.000 0.916 281 Q CA -0.331 55.468 55.803 -0.007 0.000 0.932 281 Q CB 2.202 30.948 28.738 0.014 0.000 1.207 281 Q HN 0.554 nan 8.270 nan 0.000 0.426 282 L N 2.165 123.395 121.223 0.011 0.000 2.333 282 L HA 0.648 4.987 4.340 -0.001 0.000 0.263 282 L C 0.014 177.044 176.870 0.268 0.000 1.014 282 L CA -0.790 54.117 54.840 0.111 0.000 0.820 282 L CB 1.802 43.883 42.059 0.036 0.000 1.352 282 L HN 0.546 nan 8.230 nan 0.000 0.421 283 R N -0.101 120.623 120.500 0.373 0.000 2.808 283 R HA 0.631 4.970 4.340 -0.001 0.000 0.272 283 R C -1.365 175.075 176.300 0.233 0.000 0.995 283 R CA -1.050 55.252 56.100 0.337 0.000 0.917 283 R CB 1.650 32.048 30.300 0.163 0.000 1.217 283 R HN 0.374 nan 8.270 nan 0.000 0.471 284 K N 1.807 122.188 120.400 -0.032 0.000 2.297 284 K HA 0.193 4.512 4.320 -0.001 0.000 0.286 284 K C -0.405 176.109 176.600 -0.143 0.000 1.053 284 K CA -0.319 55.778 56.287 -0.316 0.000 0.940 284 K CB 1.162 33.388 32.500 -0.457 0.000 1.019 284 K HN 0.436 nan 8.250 nan 0.000 0.475 285 R N 2.396 122.813 120.500 -0.138 0.000 2.513 285 R HA 0.197 4.537 4.340 -0.001 0.000 0.301 285 R C -0.926 175.320 176.300 -0.089 0.000 0.968 285 R CA -0.737 55.320 56.100 -0.073 0.000 0.872 285 R CB 1.246 31.533 30.300 -0.021 0.000 1.177 285 R HN 0.498 nan 8.270 nan 0.000 0.444 286 R N 3.402 123.860 120.500 -0.070 0.000 2.340 286 R HA 0.358 4.697 4.340 -0.001 0.000 0.300 286 R C -0.612 175.660 176.300 -0.047 0.000 1.069 286 R CA -0.360 55.701 56.100 -0.065 0.000 0.984 286 R CB 0.802 31.068 30.300 -0.056 0.000 1.003 286 R HN 0.496 nan 8.270 nan 0.000 0.459 287 V N 0.138 120.024 119.914 -0.047 0.000 3.040 287 V HA 0.650 4.770 4.120 -0.001 0.000 0.312 287 V C -1.046 175.027 176.094 -0.035 0.000 1.115 287 V CA -1.059 61.219 62.300 -0.037 0.000 0.998 287 V CB 2.068 33.872 31.823 -0.032 0.000 1.042 287 V HN 0.755 nan 8.190 nan 0.000 0.433 288 K N 1.577 121.959 120.400 -0.031 0.000 2.371 288 K HA 0.689 5.008 4.320 -0.001 0.000 0.251 288 K C 0.198 176.782 176.600 -0.027 0.000 0.934 288 K CA 0.509 56.779 56.287 -0.029 0.000 0.798 288 K CB 1.563 34.047 32.500 -0.028 0.000 1.204 288 K HN 1.953 nan 8.250 nan 0.000 0.427 289 N N 0.000 118.685 118.700 -0.024 0.000 1.763 289 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 289 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 289 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 289 N HN 0.000 nan 8.380 nan 0.000 0.667