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 2v7d_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMDKNELVQ KAKLAEQAER YDDMAACMKS VTEQGAELSN EERNLLSVAY DATA SEQUENCE KNVVGARRSS WRVVSSIEQK TEXXEKKQQM AREYREKIET ELRDICNDVL DATA SEQUENCE SLLEKFLIPN ASQAESKVFY LKMKGDYYRY LAEVAAGDDK KGIVDQSQQA DATA SEQUENCE YQEAFEISKK EMQPTHPIRL GLALNFSVFY YEILNSPEKA CSLAKTAFDE DATA SEQUENCE AIAELDTLXX ESYKDSTLIM QLLRDNLTLW T 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.902 174.900 0.004 0.000 0.946 -1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 0 S N 0.603 116.306 115.700 0.004 0.000 2.603 0 S HA 0.411 4.880 4.470 -0.001 0.000 0.229 0 S C 0.962 175.562 174.600 -0.000 0.000 0.972 0 S CA 0.839 59.041 58.200 0.002 0.000 0.935 0 S CB -0.528 62.674 63.200 0.003 0.000 0.769 0 S HN 1.012 nan 8.310 nan 0.000 0.536 1 M N -1.253 118.347 119.600 -0.001 0.000 2.895 1 M HA 0.440 4.919 4.480 -0.001 0.000 0.271 1 M C -2.430 173.867 176.300 -0.004 0.000 1.174 1 M CA -0.759 54.538 55.300 -0.004 0.000 0.816 1 M CB 1.032 33.627 32.600 -0.008 0.000 1.647 1 M HN -0.101 nan 8.290 nan 0.000 0.506 2 D N 1.926 122.322 120.400 -0.007 0.000 2.468 2 D HA 0.238 4.878 4.640 -0.001 0.000 0.218 2 D C 0.826 177.120 176.300 -0.009 0.000 1.155 2 D CA 0.043 54.039 54.000 -0.007 0.000 0.924 2 D CB 1.071 41.867 40.800 -0.007 0.000 1.029 2 D HN 0.734 nan 8.370 nan 0.000 0.515 3 K N 3.225 123.621 120.400 -0.007 0.000 2.286 3 K HA -0.263 4.056 4.320 -0.001 0.000 0.203 3 K C 1.208 177.802 176.600 -0.009 0.000 1.045 3 K CA 1.212 57.494 56.287 -0.009 0.000 0.935 3 K CB 0.146 32.644 32.500 -0.004 0.000 0.737 3 K HN 0.321 nan 8.250 nan 0.000 0.460 4 N N 0.740 119.435 118.700 -0.007 0.000 2.220 4 N HA -0.141 4.598 4.740 -0.001 0.000 0.182 4 N C 1.664 177.168 175.510 -0.011 0.000 1.023 4 N CA 1.093 54.139 53.050 -0.007 0.000 0.856 4 N CB 0.035 38.519 38.487 -0.004 0.000 0.997 4 N HN 0.254 nan 8.380 nan 0.000 0.429 5 E N 0.090 120.283 120.200 -0.012 0.000 2.160 5 E HA -0.160 4.190 4.350 -0.001 0.000 0.195 5 E C 1.761 178.349 176.600 -0.019 0.000 0.991 5 E CA 0.753 57.144 56.400 -0.014 0.000 0.810 5 E CB -0.065 29.627 29.700 -0.013 0.000 0.742 5 E HN 0.433 nan 8.360 nan 0.000 0.466 6 L N 0.011 121.222 121.223 -0.020 0.000 2.056 6 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 6 L C 2.498 179.352 176.870 -0.027 0.000 1.078 6 L CA 0.725 55.549 54.840 -0.026 0.000 0.749 6 L CB -0.323 41.718 42.059 -0.029 0.000 0.901 6 L HN 0.099 nan 8.230 nan 0.000 0.433 7 V N -0.597 119.305 119.914 -0.020 0.000 2.490 7 V HA -0.252 3.867 4.120 -0.001 0.000 0.250 7 V C 2.549 178.632 176.094 -0.019 0.000 1.061 7 V CA 1.370 63.660 62.300 -0.017 0.000 1.064 7 V CB -0.454 31.364 31.823 -0.009 0.000 0.670 7 V HN 0.472 nan 8.190 nan 0.000 0.461 8 Q N 0.169 119.958 119.800 -0.019 0.000 2.049 8 Q HA -0.129 4.210 4.340 -0.001 0.000 0.198 8 Q C 2.302 178.285 176.000 -0.028 0.000 0.971 8 Q CA 1.342 57.133 55.803 -0.020 0.000 0.833 8 Q CB -0.343 28.384 28.738 -0.017 0.000 0.896 8 Q HN 0.605 nan 8.270 nan 0.000 0.434 9 K N 0.657 121.038 120.400 -0.031 0.000 2.103 9 K HA -0.087 4.232 4.320 -0.001 0.000 0.207 9 K C 2.025 178.595 176.600 -0.050 0.000 1.048 9 K CA 1.192 57.455 56.287 -0.039 0.000 0.930 9 K CB -0.167 32.310 32.500 -0.038 0.000 0.716 9 K HN 0.135 nan 8.250 nan 0.000 0.444 10 A N 1.683 124.475 122.820 -0.047 0.000 1.969 10 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 10 A C 1.778 179.329 177.584 -0.054 0.000 1.169 10 A CA 1.382 53.386 52.037 -0.054 0.000 0.635 10 A CB -0.138 18.837 19.000 -0.042 0.000 0.810 10 A HN 0.191 nan 8.150 nan 0.000 0.445 11 K N -1.186 119.189 120.400 -0.042 0.000 2.314 11 K HA 0.120 4.439 4.320 -0.001 0.000 0.198 11 K C 1.633 178.203 176.600 -0.051 0.000 1.045 11 K CA 0.573 56.837 56.287 -0.038 0.000 0.988 11 K CB -0.066 32.421 32.500 -0.022 0.000 0.783 11 K HN 0.389 nan 8.250 nan 0.000 0.484 12 L N 0.723 121.914 121.223 -0.053 0.000 2.240 12 L HA 0.096 4.435 4.340 -0.001 0.000 0.211 12 L C 1.960 178.780 176.870 -0.083 0.000 1.106 12 L CA 1.185 55.991 54.840 -0.057 0.000 0.793 12 L CB -0.257 41.775 42.059 -0.046 0.000 0.927 12 L HN 0.020 nan 8.230 nan 0.000 0.446 13 A N -0.730 122.028 122.820 -0.102 0.000 1.970 13 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 13 A C 2.272 179.712 177.584 -0.239 0.000 1.170 13 A CA 1.189 53.137 52.037 -0.147 0.000 0.645 13 A CB -0.512 18.407 19.000 -0.136 0.000 0.816 13 A HN 0.581 nan 8.150 nan 0.000 0.447 14 E N 0.082 120.151 120.200 -0.218 0.000 2.051 14 E HA -0.273 4.076 4.350 -0.001 0.000 0.192 14 E C 2.066 178.533 176.600 -0.223 0.000 0.991 14 E CA 1.519 57.750 56.400 -0.281 0.000 0.799 14 E CB -0.217 29.419 29.700 -0.106 0.000 0.748 14 E HN 0.741 nan 8.360 nan 0.000 0.449 15 Q N -0.024 119.700 119.800 -0.125 0.000 2.096 15 Q HA -0.123 4.216 4.340 -0.001 0.000 0.204 15 Q C 2.031 177.974 176.000 -0.096 0.000 0.982 15 Q CA 1.517 57.271 55.803 -0.082 0.000 0.850 15 Q CB -0.178 28.528 28.738 -0.054 0.000 0.901 15 Q HN 0.349 nan 8.270 nan 0.000 0.422 16 A N 0.600 123.350 122.820 -0.118 0.000 2.235 16 A HA -0.052 4.267 4.320 -0.001 0.000 0.208 16 A C 0.030 177.527 177.584 -0.146 0.000 1.172 16 A CA 0.226 52.200 52.037 -0.105 0.000 0.786 16 A CB -0.246 18.700 19.000 -0.090 0.000 0.804 16 A HN 0.414 nan 8.150 nan 0.000 0.479 17 E N -1.132 118.918 120.200 -0.249 0.000 2.297 17 E HA -0.204 4.145 4.350 -0.001 0.000 0.228 17 E C -0.457 175.927 176.600 -0.359 0.000 1.213 17 E CA 0.413 56.593 56.400 -0.366 0.000 0.712 17 E CB -1.093 28.565 29.700 -0.071 0.000 1.202 17 E HN 0.687 nan 8.360 nan 0.000 0.376 18 R N 0.548 120.798 120.500 -0.417 0.000 2.664 18 R HA 0.186 4.525 4.340 -0.001 0.000 0.281 18 R C 0.150 176.296 176.300 -0.257 0.000 1.383 18 R CA -0.320 55.649 56.100 -0.219 0.000 1.563 18 R CB 0.296 30.519 30.300 -0.129 0.000 1.131 18 R HN 0.180 nan 8.270 nan 0.000 0.599 19 Y N 0.009 120.291 120.300 -0.029 0.000 2.293 19 Y HA -0.208 4.341 4.550 -0.000 0.000 0.291 19 Y C 1.579 177.435 175.900 -0.075 0.000 1.137 19 Y CA 1.135 59.206 58.100 -0.048 0.000 1.202 19 Y CB 0.067 38.509 38.460 -0.029 0.000 0.990 19 Y HN 0.383 nan 8.280 nan 0.000 0.537 20 D N -0.048 120.405 120.400 0.088 0.000 2.123 20 D HA -0.170 4.469 4.640 -0.001 0.000 0.196 20 D C 1.732 178.013 176.300 -0.032 0.000 0.992 20 D CA 1.631 55.646 54.000 0.025 0.000 0.833 20 D CB -0.225 40.597 40.800 0.037 0.000 0.954 20 D HN 0.249 nan 8.370 nan 0.000 0.455 21 D N -0.416 119.959 120.400 -0.042 0.000 2.097 21 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 21 D C 2.006 178.253 176.300 -0.090 0.000 0.984 21 D CA 0.502 54.464 54.000 -0.064 0.000 0.826 21 D CB -0.297 40.462 40.800 -0.069 0.000 0.973 21 D HN 0.226 nan 8.370 nan 0.000 0.460 22 M N 0.545 120.082 119.600 -0.104 0.000 2.108 22 M HA -0.184 4.295 4.480 -0.001 0.000 0.261 22 M C 1.985 178.196 176.300 -0.148 0.000 1.066 22 M CA 1.669 56.903 55.300 -0.110 0.000 1.107 22 M CB 0.101 32.639 32.600 -0.103 0.000 1.356 22 M HN -0.017 nan 8.290 nan 0.000 0.406 23 A N 0.071 122.757 122.820 -0.222 0.000 1.930 23 A HA 0.003 4.322 4.320 -0.001 0.000 0.217 23 A C 2.285 179.638 177.584 -0.385 0.000 1.175 23 A CA 1.663 53.387 52.037 -0.522 0.000 0.627 23 A CB -1.063 17.455 19.000 -0.803 0.000 0.815 23 A HN 0.647 nan 8.150 nan 0.000 0.443 24 A N -0.835 121.864 122.820 -0.202 0.000 1.902 24 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 24 A C 2.275 179.803 177.584 -0.092 0.000 1.181 24 A CA 1.739 53.711 52.037 -0.107 0.000 0.623 24 A CB -1.321 17.640 19.000 -0.064 0.000 0.818 24 A HN 0.599 nan 8.150 nan 0.000 0.443 25 C N -1.810 117.434 119.300 -0.094 0.000 2.422 25 C HA -0.045 4.414 4.460 -0.001 0.000 0.279 25 C C 2.662 177.610 174.990 -0.071 0.000 1.305 25 C CA 1.504 60.479 59.018 -0.072 0.000 1.757 25 C CB -1.065 26.636 27.740 -0.065 0.000 1.962 25 C HN 0.618 nan 8.230 nan 0.000 0.499 26 M N 0.549 120.094 119.600 -0.092 0.000 2.388 26 M HA 0.033 4.513 4.480 -0.001 0.000 0.265 26 M C 2.078 178.348 176.300 -0.051 0.000 1.088 26 M CA 1.174 56.435 55.300 -0.064 0.000 1.134 26 M CB -0.648 31.913 32.600 -0.064 0.000 1.384 26 M HN 0.336 nan 8.290 nan 0.000 0.447 27 K N -1.274 119.093 120.400 -0.055 0.000 2.025 27 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 27 K C 2.183 178.716 176.600 -0.112 0.000 1.049 27 K CA 1.647 57.915 56.287 -0.030 0.000 0.933 27 K CB -0.285 32.232 32.500 0.027 0.000 0.714 27 K HN 0.202 nan 8.250 nan 0.000 0.438 28 S N -0.006 115.641 115.700 -0.088 0.000 2.370 28 S HA -0.112 4.357 4.470 -0.001 0.000 0.226 28 S C 1.830 176.371 174.600 -0.099 0.000 1.033 28 S CA 1.401 59.546 58.200 -0.091 0.000 1.011 28 S CB -0.196 62.968 63.200 -0.060 0.000 0.852 28 S HN 0.247 nan 8.310 nan 0.000 0.457 29 V N 1.029 120.895 119.914 -0.080 0.000 2.358 29 V HA -0.130 3.990 4.120 -0.001 0.000 0.246 29 V C 2.559 178.599 176.094 -0.090 0.000 1.047 29 V CA 2.207 64.469 62.300 -0.063 0.000 1.035 29 V CB -1.380 30.422 31.823 -0.036 0.000 0.658 29 V HN 0.506 nan 8.190 nan 0.000 0.452 30 T N -0.104 114.368 114.554 -0.138 0.000 2.746 30 T HA -0.189 4.160 4.350 -0.001 0.000 0.267 30 T C 1.644 176.100 174.700 -0.407 0.000 1.039 30 T CA 1.481 63.456 62.100 -0.209 0.000 1.142 30 T CB -0.291 68.429 68.868 -0.246 0.000 0.866 30 T HN 0.598 nan 8.240 nan 0.000 0.444 31 E N 0.863 120.736 120.200 -0.545 0.000 2.515 31 E HA -0.059 4.290 4.350 -0.001 0.000 0.201 31 E C 2.089 178.613 176.600 -0.126 0.000 1.071 31 E CA 0.244 56.245 56.400 -0.665 0.000 0.880 31 E CB 0.025 29.450 29.700 -0.458 0.000 0.828 31 E HN 0.351 nan 8.360 nan 0.000 0.540 32 Q N -0.788 118.971 119.800 -0.069 0.000 2.369 32 Q HA -0.028 4.311 4.340 -0.001 0.000 0.206 32 Q C 1.672 177.721 176.000 0.083 0.000 0.963 32 Q CA 1.133 56.945 55.803 0.015 0.000 0.894 32 Q CB 0.629 29.366 28.738 -0.003 0.000 0.965 32 Q HN 0.467 nan 8.270 nan 0.000 0.475 33 G N 0.177 109.064 108.800 0.146 0.000 2.490 33 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.214 33 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.214 33 G C 0.524 175.492 174.900 0.114 0.000 1.151 33 G CA 0.130 45.342 45.100 0.188 0.000 0.684 33 G HN 0.681 nan 8.290 nan 0.000 0.518 34 A N 0.852 123.714 122.820 0.070 0.000 2.577 34 A HA 0.435 4.754 4.320 -0.001 0.000 0.233 34 A C 0.525 178.143 177.584 0.057 0.000 1.076 34 A CA 1.387 53.454 52.037 0.051 0.000 0.767 34 A CB 0.038 19.059 19.000 0.035 0.000 1.017 34 A HN 0.872 nan 8.150 nan 0.000 0.511 35 E N 0.178 120.410 120.200 0.054 0.000 2.331 35 E HA 0.403 4.752 4.350 -0.001 0.000 0.272 35 E C -0.813 175.832 176.600 0.074 0.000 1.036 35 E CA -0.410 56.031 56.400 0.069 0.000 0.864 35 E CB 0.418 30.161 29.700 0.072 0.000 1.035 35 E HN 0.535 nan 8.360 nan 0.000 0.408 36 L N 3.789 125.077 121.223 0.109 0.000 2.410 36 L HA 0.085 4.424 4.340 -0.001 0.000 0.273 36 L C 0.750 177.669 176.870 0.081 0.000 1.144 36 L CA -0.275 54.631 54.840 0.110 0.000 0.863 36 L CB 0.714 42.885 42.059 0.187 0.000 1.140 36 L HN 0.579 nan 8.230 nan 0.000 0.463 37 S N 2.537 118.261 115.700 0.041 0.000 2.608 37 S HA 0.092 4.562 4.470 -0.001 0.000 0.261 37 S C 1.103 175.694 174.600 -0.016 0.000 1.314 37 S CA -0.643 57.565 58.200 0.013 0.000 0.992 37 S CB 0.751 63.956 63.200 0.008 0.000 0.935 37 S HN 0.630 nan 8.310 nan 0.000 0.564 38 N N 1.108 119.782 118.700 -0.043 0.000 2.149 38 N HA -0.167 4.572 4.740 -0.001 0.000 0.188 38 N C 1.645 177.115 175.510 -0.067 0.000 1.019 38 N CA 1.704 54.700 53.050 -0.089 0.000 0.857 38 N CB -0.567 37.874 38.487 -0.076 0.000 0.997 38 N HN 0.893 nan 8.380 nan 0.000 0.426 39 E N 1.259 121.442 120.200 -0.029 0.000 2.015 39 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 39 E C 1.438 178.039 176.600 0.001 0.000 0.991 39 E CA 0.953 57.346 56.400 -0.012 0.000 0.802 39 E CB 0.072 29.770 29.700 -0.003 0.000 0.759 39 E HN 0.379 nan 8.360 nan 0.000 0.447 40 E N 0.366 120.572 120.200 0.009 0.000 2.118 40 E HA -0.228 4.122 4.350 -0.001 0.000 0.195 40 E C 2.295 178.926 176.600 0.052 0.000 0.992 40 E CA 0.818 57.234 56.400 0.027 0.000 0.804 40 E CB -0.202 29.516 29.700 0.030 0.000 0.741 40 E HN 0.164 nan 8.360 nan 0.000 0.458 41 R N 0.845 121.366 120.500 0.035 0.000 2.120 41 R HA -0.153 4.186 4.340 -0.001 0.000 0.234 41 R C 2.011 178.343 176.300 0.054 0.000 1.123 41 R CA 1.581 57.710 56.100 0.049 0.000 0.975 41 R CB -0.068 30.150 30.300 -0.137 0.000 0.866 41 R HN 0.100 nan 8.270 nan 0.000 0.446 42 N N -0.347 118.360 118.700 0.011 0.000 2.148 42 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 42 N C 1.552 177.132 175.510 0.117 0.000 1.031 42 N CA 0.733 53.825 53.050 0.071 0.000 0.848 42 N CB -0.060 38.445 38.487 0.031 0.000 1.005 42 N HN 0.008 nan 8.380 nan 0.000 0.427 43 L N 0.685 121.956 121.223 0.079 0.000 2.103 43 L HA -0.165 4.174 4.340 -0.001 0.000 0.215 43 L C 2.118 179.045 176.870 0.094 0.000 1.080 43 L CA 1.241 56.125 54.840 0.074 0.000 0.764 43 L CB -1.222 40.861 42.059 0.039 0.000 0.890 43 L HN 0.393 nan 8.230 nan 0.000 0.435 44 L N -1.455 119.844 121.223 0.125 0.000 2.007 44 L HA -0.146 4.194 4.340 -0.001 0.000 0.205 44 L C 2.726 179.748 176.870 0.255 0.000 1.073 44 L CA 2.021 56.961 54.840 0.167 0.000 0.744 44 L CB -0.984 41.204 42.059 0.216 0.000 0.898 44 L HN 0.265 nan 8.230 nan 0.000 0.435 45 S N -1.250 114.640 115.700 0.317 0.000 2.374 45 S HA -0.193 4.276 4.470 -0.001 0.000 0.227 45 S C 1.974 176.746 174.600 0.286 0.000 1.037 45 S CA 1.729 60.149 58.200 0.366 0.000 1.024 45 S CB -0.480 63.011 63.200 0.485 0.000 0.861 45 S HN 0.314 nan 8.310 nan 0.000 0.456 46 V N 1.911 121.955 119.914 0.216 0.000 2.261 46 V HA -0.133 3.986 4.120 -0.001 0.000 0.246 46 V C 2.875 179.060 176.094 0.151 0.000 1.047 46 V CA 1.861 64.259 62.300 0.163 0.000 1.015 46 V CB -1.418 30.498 31.823 0.155 0.000 0.642 46 V HN 0.629 nan 8.190 nan 0.000 0.446 47 A N -1.118 121.793 122.820 0.153 0.000 1.883 47 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 47 A C 2.097 179.715 177.584 0.057 0.000 1.186 47 A CA 2.217 54.324 52.037 0.117 0.000 0.624 47 A CB -0.844 18.128 19.000 -0.048 0.000 0.822 47 A HN 0.570 nan 8.150 nan 0.000 0.444 48 Y N -0.484 119.895 120.300 0.132 0.000 2.314 48 Y HA -0.045 4.504 4.550 -0.002 0.000 0.293 48 Y C 2.381 178.408 175.900 0.212 0.000 1.129 48 Y CA 1.552 59.738 58.100 0.142 0.000 1.201 48 Y CB -0.220 38.285 38.460 0.075 0.000 0.999 48 Y HN 0.276 nan 8.280 nan 0.000 0.541 49 K N -0.092 120.521 120.400 0.355 0.000 2.217 49 K HA -0.136 4.183 4.320 -0.001 0.000 0.202 49 K C 1.950 178.555 176.600 0.009 0.000 1.051 49 K CA 0.755 57.157 56.287 0.192 0.000 0.952 49 K CB -0.026 32.560 32.500 0.144 0.000 0.736 49 K HN 0.194 nan 8.250 nan 0.000 0.453 50 N N 0.047 118.713 118.700 -0.056 0.000 2.216 50 N HA -0.104 4.635 4.740 -0.001 0.000 0.183 50 N C 1.611 177.029 175.510 -0.153 0.000 1.017 50 N CA 0.895 53.784 53.050 -0.269 0.000 0.861 50 N CB 0.218 38.273 38.487 -0.719 0.000 0.986 50 N HN -0.035 nan 8.380 nan 0.000 0.428 51 V N 0.549 120.461 119.914 -0.003 0.000 2.283 51 V HA -0.105 4.014 4.120 -0.001 0.000 0.243 51 V C 2.338 178.469 176.094 0.062 0.000 1.039 51 V CA 1.072 63.411 62.300 0.066 0.000 1.016 51 V CB -0.420 31.486 31.823 0.138 0.000 0.650 51 V HN 0.104 nan 8.190 nan 0.000 0.449 52 V N 0.803 120.778 119.914 0.101 0.000 2.667 52 V HA -0.066 4.053 4.120 -0.001 0.000 0.252 52 V C 2.328 178.349 176.094 -0.122 0.000 1.065 52 V CA 2.023 64.336 62.300 0.022 0.000 1.083 52 V CB -0.465 31.404 31.823 0.076 0.000 0.692 52 V HN 0.549 nan 8.190 nan 0.000 0.468 53 G N -0.212 108.509 108.800 -0.132 0.000 2.459 53 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.217 53 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.217 53 G C 1.794 176.625 174.900 -0.114 0.000 1.183 53 G CA 1.063 46.059 45.100 -0.173 0.000 0.776 53 G HN 0.737 nan 8.290 nan 0.000 0.552 54 A N 0.605 123.381 122.820 -0.073 0.000 1.908 54 A HA -0.061 4.258 4.320 -0.001 0.000 0.218 54 A C 2.502 180.074 177.584 -0.020 0.000 1.181 54 A CA 2.103 54.118 52.037 -0.038 0.000 0.627 54 A CB -0.335 18.657 19.000 -0.014 0.000 0.818 54 A HN 0.298 nan 8.150 nan 0.000 0.445 55 R N -0.520 119.968 120.500 -0.019 0.000 2.090 55 R HA 0.058 4.397 4.340 -0.001 0.000 0.228 55 R C 2.338 178.659 176.300 0.035 0.000 1.110 55 R CA 1.424 57.527 56.100 0.005 0.000 0.973 55 R CB -0.383 29.920 30.300 0.006 0.000 0.869 55 R HN 0.566 nan 8.270 nan 0.000 0.440 56 R N -0.550 119.926 120.500 -0.040 0.000 2.081 56 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 56 R C 2.363 178.715 176.300 0.086 0.000 1.131 56 R CA 1.676 57.760 56.100 -0.027 0.000 0.960 56 R CB -0.475 29.701 30.300 -0.208 0.000 0.856 56 R HN 0.203 nan 8.270 nan 0.000 0.436 57 S N 0.303 116.014 115.700 0.019 0.000 2.356 57 S HA -0.132 4.337 4.470 -0.001 0.000 0.223 57 S C 1.992 176.622 174.600 0.050 0.000 1.032 57 S CA 1.785 60.004 58.200 0.031 0.000 1.005 57 S CB -0.119 63.076 63.200 -0.008 0.000 0.867 57 S HN 0.239 nan 8.310 nan 0.000 0.449 58 S N 0.079 115.800 115.700 0.035 0.000 2.399 58 S HA -0.090 4.379 4.470 -0.001 0.000 0.231 58 S C 1.167 175.765 174.600 -0.004 0.000 1.022 58 S CA 1.212 59.411 58.200 -0.002 0.000 0.983 58 S CB -0.543 62.636 63.200 -0.035 0.000 0.803 58 S HN 0.783 nan 8.310 nan 0.000 0.480 59 W N 2.634 123.878 121.300 -0.093 0.000 2.353 59 W HA -0.103 4.555 4.660 -0.003 0.000 0.319 59 W C 2.343 178.832 176.519 -0.050 0.000 1.207 59 W CA 1.303 58.599 57.345 -0.082 0.000 1.291 59 W CB -0.345 29.078 29.460 -0.063 0.000 1.159 59 W HN 0.096 nan 8.180 nan 0.000 0.478 60 R N -0.261 120.354 120.500 0.193 0.000 2.097 60 R HA -0.224 4.115 4.340 -0.001 0.000 0.236 60 R C 2.029 178.242 176.300 -0.146 0.000 1.135 60 R CA 2.345 58.457 56.100 0.021 0.000 0.934 60 R CB -1.366 29.033 30.300 0.165 0.000 0.846 60 R HN 0.159 nan 8.270 nan 0.000 0.431 61 V N 0.696 120.566 119.914 -0.073 0.000 2.250 61 V HA -0.276 3.843 4.120 -0.001 0.000 0.250 61 V C 2.357 178.377 176.094 -0.123 0.000 1.060 61 V CA 2.068 64.323 62.300 -0.074 0.000 1.030 61 V CB -0.387 31.415 31.823 -0.035 0.000 0.643 61 V HN 0.184 nan 8.190 nan 0.000 0.445 62 V N -1.059 118.748 119.914 -0.178 0.000 2.591 62 V HA -0.161 3.958 4.120 -0.001 0.000 0.249 62 V C 2.506 178.428 176.094 -0.285 0.000 1.053 62 V CA 1.961 64.152 62.300 -0.182 0.000 1.068 62 V CB -0.347 31.360 31.823 -0.193 0.000 0.689 62 V HN 0.581 nan 8.190 nan 0.000 0.462 63 S N -0.700 114.685 115.700 -0.526 0.000 2.447 63 S HA -0.159 4.310 4.470 -0.001 0.000 0.233 63 S C 2.234 176.626 174.600 -0.347 0.000 1.006 63 S CA 1.656 59.479 58.200 -0.629 0.000 0.957 63 S CB -0.207 62.181 63.200 -1.354 0.000 0.773 63 S HN 0.604 nan 8.310 nan 0.000 0.507 64 S N 0.955 116.505 115.700 -0.250 0.000 2.325 64 S HA 0.116 4.585 4.470 -0.001 0.000 0.214 64 S C 1.752 176.295 174.600 -0.095 0.000 1.031 64 S CA 0.876 58.995 58.200 -0.135 0.000 0.972 64 S CB -0.608 62.538 63.200 -0.091 0.000 0.908 64 S HN 0.629 nan 8.310 nan 0.000 0.453 65 I N 1.516 122.036 120.570 -0.082 0.000 2.953 65 I HA -0.141 4.028 4.170 -0.001 0.000 0.271 65 I C 2.209 178.296 176.117 -0.051 0.000 1.286 65 I CA 1.442 62.712 61.300 -0.051 0.000 1.449 65 I CB -0.218 37.762 38.000 -0.033 0.000 1.086 65 I HN 0.576 nan 8.210 nan 0.000 0.483 66 E N 0.451 120.605 120.200 -0.078 0.000 2.046 66 E HA -0.265 4.084 4.350 -0.001 0.000 0.190 66 E C 2.026 178.597 176.600 -0.049 0.000 0.982 66 E CA 1.152 57.512 56.400 -0.066 0.000 0.800 66 E CB -0.080 29.558 29.700 -0.102 0.000 0.756 66 E HN 0.645 nan 8.360 nan 0.000 0.449 67 Q N 0.718 120.484 119.800 -0.056 0.000 2.016 67 Q HA -0.128 4.211 4.340 -0.001 0.000 0.200 67 Q C 2.256 178.241 176.000 -0.025 0.000 0.978 67 Q CA 1.475 57.257 55.803 -0.035 0.000 0.833 67 Q CB -0.177 28.540 28.738 -0.035 0.000 0.895 67 Q HN 0.150 nan 8.270 nan 0.000 0.427 68 K N 0.727 121.111 120.400 -0.027 0.000 2.059 68 K HA -0.150 4.169 4.320 -0.001 0.000 0.212 68 K C 1.896 178.487 176.600 -0.016 0.000 1.050 68 K CA 1.765 58.041 56.287 -0.019 0.000 0.927 68 K CB -0.508 31.980 32.500 -0.020 0.000 0.714 68 K HN 0.345 nan 8.250 nan 0.000 0.447 69 T N -0.520 114.023 114.554 -0.018 0.000 3.330 69 T HA 0.086 4.435 4.350 -0.001 0.000 0.249 69 T C 0.314 175.006 174.700 -0.013 0.000 0.980 69 T CA -0.462 61.630 62.100 -0.014 0.000 0.920 69 T CB 0.063 68.922 68.868 -0.014 0.000 1.065 69 T HN 0.050 nan 8.240 nan 0.000 0.588 74 K N 1.517 121.915 120.400 -0.003 0.000 2.211 74 K HA -0.135 4.184 4.320 -0.001 0.000 0.204 74 K C 1.792 178.388 176.600 -0.007 0.000 1.047 74 K CA 1.606 57.890 56.287 -0.005 0.000 0.935 74 K CB 0.070 32.566 32.500 -0.006 0.000 0.728 74 K HN -0.043 nan 8.250 nan 0.000 0.452 75 K N 0.320 120.716 120.400 -0.008 0.000 2.296 75 K HA -0.120 4.199 4.320 -0.001 0.000 0.200 75 K C 1.981 178.576 176.600 -0.008 0.000 1.048 75 K CA 0.851 57.132 56.287 -0.010 0.000 0.966 75 K CB 0.198 32.693 32.500 -0.010 0.000 0.754 75 K HN 0.199 nan 8.250 nan 0.000 0.466 76 Q N -0.564 119.233 119.800 -0.006 0.000 2.349 76 Q HA -0.015 4.324 4.340 -0.001 0.000 0.209 76 Q C 1.814 177.814 176.000 0.001 0.000 0.920 76 Q CA 0.171 55.971 55.803 -0.005 0.000 0.901 76 Q CB 0.410 29.145 28.738 -0.006 0.000 1.021 76 Q HN 0.189 nan 8.270 nan 0.000 0.519 77 Q N 0.162 119.964 119.800 0.003 0.000 2.224 77 Q HA -0.131 4.208 4.340 -0.001 0.000 0.203 77 Q C 1.892 177.900 176.000 0.013 0.000 0.970 77 Q CA 0.877 56.686 55.803 0.009 0.000 0.865 77 Q CB -0.028 28.714 28.738 0.007 0.000 0.922 77 Q HN 0.442 nan 8.270 nan 0.000 0.445 78 M N -0.390 119.212 119.600 0.003 0.000 2.086 78 M HA -0.133 4.346 4.480 -0.001 0.000 0.261 78 M C 1.817 178.129 176.300 0.020 0.000 1.067 78 M CA 1.753 57.050 55.300 -0.006 0.000 1.116 78 M CB -0.412 32.173 32.600 -0.024 0.000 1.348 78 M HN 0.116 nan 8.290 nan 0.000 0.407 79 A N -0.128 122.707 122.820 0.026 0.000 1.970 79 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 79 A C 2.243 179.859 177.584 0.052 0.000 1.170 79 A CA 1.254 53.324 52.037 0.055 0.000 0.645 79 A CB -0.661 18.349 19.000 0.016 0.000 0.816 79 A HN 0.585 nan 8.150 nan 0.000 0.447 80 R N 0.383 120.901 120.500 0.029 0.000 2.070 80 R HA -0.160 4.179 4.340 -0.001 0.000 0.233 80 R C 1.808 178.140 176.300 0.053 0.000 1.137 80 R CA 1.885 57.999 56.100 0.023 0.000 0.945 80 R CB -0.370 29.941 30.300 0.019 0.000 0.845 80 R HN 0.655 nan 8.270 nan 0.000 0.430 81 E N -0.591 119.651 120.200 0.070 0.000 2.153 81 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 81 E C 1.779 178.474 176.600 0.157 0.000 0.988 81 E CA 0.991 57.445 56.400 0.091 0.000 0.811 81 E CB -0.245 29.498 29.700 0.072 0.000 0.746 81 E HN 0.383 nan 8.360 nan 0.000 0.466 82 Y N 1.775 122.073 120.300 -0.002 0.000 2.314 82 Y HA -0.095 4.454 4.550 -0.001 0.000 0.293 82 Y C 2.220 178.123 175.900 0.005 0.000 1.129 82 Y CA 1.051 59.151 58.100 0.000 0.000 1.201 82 Y CB 0.019 38.470 38.460 -0.014 0.000 0.999 82 Y HN -0.164 nan 8.280 nan 0.000 0.541 83 R N 1.031 121.530 120.500 -0.002 0.000 2.193 83 R HA -0.082 4.257 4.340 -0.001 0.000 0.213 83 R C 1.351 177.682 176.300 0.051 0.000 1.055 83 R CA 1.400 57.434 56.100 -0.111 0.000 0.995 83 R CB -0.143 30.029 30.300 -0.214 0.000 0.893 83 R HN 0.510 nan 8.270 nan 0.000 0.459 84 E N 0.117 120.364 120.200 0.079 0.000 2.230 84 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 84 E C 1.790 178.447 176.600 0.095 0.000 0.987 84 E CA 0.481 56.947 56.400 0.110 0.000 0.841 84 E CB 0.069 29.825 29.700 0.092 0.000 0.783 84 E HN 0.259 nan 8.360 nan 0.000 0.481 85 K N 1.452 121.901 120.400 0.083 0.000 2.062 85 K HA -0.085 4.234 4.320 -0.001 0.000 0.205 85 K C 2.045 178.670 176.600 0.042 0.000 1.051 85 K CA 0.839 57.174 56.287 0.079 0.000 0.941 85 K CB 0.062 32.647 32.500 0.140 0.000 0.719 85 K HN 0.039 nan 8.250 nan 0.000 0.440 86 I N 1.086 121.647 120.570 -0.014 0.000 2.286 86 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 86 I C 2.533 178.704 176.117 0.090 0.000 1.104 86 I CA 1.205 62.499 61.300 -0.009 0.000 1.397 86 I CB -0.319 37.629 38.000 -0.087 0.000 1.072 86 I HN 0.369 nan 8.210 nan 0.000 0.417 87 E N 0.904 121.212 120.200 0.179 0.000 2.070 87 E HA -0.299 4.050 4.350 -0.001 0.000 0.197 87 E C 2.118 178.753 176.600 0.057 0.000 1.004 87 E CA 2.527 59.023 56.400 0.159 0.000 0.805 87 E CB 0.005 29.851 29.700 0.242 0.000 0.744 87 E HN 0.585 nan 8.360 nan 0.000 0.451 88 T N -2.027 112.564 114.554 0.062 0.000 2.904 88 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 88 T C 1.805 176.525 174.700 0.032 0.000 1.059 88 T CA 1.197 63.321 62.100 0.040 0.000 1.137 88 T CB -0.178 68.717 68.868 0.045 0.000 0.879 88 T HN 0.208 nan 8.240 nan 0.000 0.467 89 E N 0.493 120.716 120.200 0.038 0.000 2.110 89 E HA -0.045 4.305 4.350 -0.001 0.000 0.193 89 E C 2.070 178.688 176.600 0.031 0.000 0.988 89 E CA 0.898 57.319 56.400 0.036 0.000 0.804 89 E CB -0.209 29.512 29.700 0.035 0.000 0.745 89 E HN 0.576 nan 8.360 nan 0.000 0.458 90 L N 0.338 121.574 121.223 0.021 0.000 2.072 90 L HA -0.089 4.250 4.340 -0.001 0.000 0.205 90 L C 2.633 179.503 176.870 -0.001 0.000 1.079 90 L CA 0.980 55.822 54.840 0.003 0.000 0.752 90 L CB -0.112 41.923 42.059 -0.039 0.000 0.906 90 L HN 0.023 nan 8.230 nan 0.000 0.436 91 R N -0.225 120.270 120.500 -0.009 0.000 2.152 91 R HA -0.174 4.166 4.340 -0.001 0.000 0.232 91 R C 1.757 178.048 176.300 -0.014 0.000 1.117 91 R CA 1.626 57.717 56.100 -0.014 0.000 0.981 91 R CB -0.121 30.173 30.300 -0.010 0.000 0.870 91 R HN 0.477 nan 8.270 nan 0.000 0.451 92 D N 0.433 120.833 120.400 -0.000 0.000 2.097 92 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 92 D C 1.959 178.250 176.300 -0.015 0.000 0.984 92 D CA 0.996 54.994 54.000 -0.003 0.000 0.826 92 D CB -0.050 40.760 40.800 0.017 0.000 0.973 92 D HN 0.139 nan 8.370 nan 0.000 0.460 93 I N 1.207 121.786 120.570 0.015 0.000 2.118 93 I HA -0.284 3.885 4.170 -0.001 0.000 0.241 93 I C 2.741 178.792 176.117 -0.110 0.000 1.070 93 I CA 0.810 62.121 61.300 0.019 0.000 1.327 93 I CB -1.638 36.429 38.000 0.112 0.000 1.034 93 I HN 0.108 nan 8.210 nan 0.000 0.405 94 C N 1.208 120.492 119.300 -0.027 0.000 2.413 94 C HA -0.163 4.296 4.460 -0.001 0.000 0.276 94 C C 2.658 177.518 174.990 -0.218 0.000 1.248 94 C CA 0.940 59.931 59.018 -0.044 0.000 1.742 94 C CB -1.392 26.368 27.740 0.032 0.000 2.017 94 C HN 0.563 nan 8.230 nan 0.000 0.481 95 N N 0.921 119.520 118.700 -0.169 0.000 2.244 95 N HA -0.086 4.653 4.740 -0.001 0.000 0.183 95 N C 1.275 176.662 175.510 -0.204 0.000 1.016 95 N CA 1.149 54.092 53.050 -0.179 0.000 0.866 95 N CB -0.500 37.926 38.487 -0.102 0.000 0.980 95 N HN 0.572 nan 8.380 nan 0.000 0.430 96 D N 0.345 120.614 120.400 -0.219 0.000 2.103 96 D HA -0.048 4.591 4.640 -0.001 0.000 0.199 96 D C 2.070 178.133 176.300 -0.394 0.000 0.978 96 D CA 0.616 54.479 54.000 -0.228 0.000 0.829 96 D CB -0.027 40.686 40.800 -0.145 0.000 0.981 96 D HN 0.000 nan 8.370 nan 0.000 0.464 97 V N 1.318 120.824 119.914 -0.681 0.000 2.270 97 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 97 V C 2.544 178.315 176.094 -0.539 0.000 1.043 97 V CA 0.970 62.757 62.300 -0.855 0.000 1.014 97 V CB -0.416 30.572 31.823 -1.392 0.000 0.645 97 V HN 0.128 nan 8.190 nan 0.000 0.447 98 L N 0.379 121.309 121.223 -0.489 0.000 2.081 98 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 98 L C 2.710 179.425 176.870 -0.259 0.000 1.080 98 L CA 2.271 56.865 54.840 -0.411 0.000 0.754 98 L CB -1.215 40.514 42.059 -0.550 0.000 0.893 98 L HN 0.455 nan 8.230 nan 0.000 0.433 99 S N -1.334 114.245 115.700 -0.202 0.000 2.371 99 S HA -0.122 4.347 4.470 -0.001 0.000 0.224 99 S C 1.992 176.590 174.600 -0.003 0.000 1.029 99 S CA 0.657 58.808 58.200 -0.082 0.000 0.978 99 S CB -0.225 62.945 63.200 -0.050 0.000 0.833 99 S HN 0.264 nan 8.310 nan 0.000 0.466 100 L N 1.431 122.611 121.223 -0.073 0.000 2.187 100 L HA 0.090 4.429 4.340 -0.001 0.000 0.213 100 L C 2.066 178.925 176.870 -0.020 0.000 1.100 100 L CA 1.417 56.233 54.840 -0.041 0.000 0.765 100 L CB -0.534 41.423 42.059 -0.170 0.000 0.904 100 L HN 0.390 nan 8.230 nan 0.000 0.437 101 L N -1.566 119.594 121.223 -0.105 0.000 2.071 101 L HA -0.112 4.227 4.340 -0.001 0.000 0.201 101 L C 2.320 179.147 176.870 -0.071 0.000 1.076 101 L CA 0.983 55.754 54.840 -0.116 0.000 0.755 101 L CB -0.454 41.529 42.059 -0.128 0.000 0.915 101 L HN 0.197 nan 8.230 nan 0.000 0.445 102 E N -0.099 120.067 120.200 -0.056 0.000 2.204 102 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 102 E C 1.891 178.458 176.600 -0.055 0.000 0.989 102 E CA 0.646 57.022 56.400 -0.041 0.000 0.824 102 E CB 0.195 29.878 29.700 -0.028 0.000 0.756 102 E HN 0.275 nan 8.360 nan 0.000 0.477 103 K N -0.475 119.904 120.400 -0.036 0.000 2.276 103 K HA 0.087 4.407 4.320 -0.001 0.000 0.198 103 K C 1.355 177.748 176.600 -0.346 0.000 1.052 103 K CA 0.739 56.923 56.287 -0.170 0.000 0.984 103 K CB 0.262 32.675 32.500 -0.146 0.000 0.836 103 K HN 0.094 nan 8.250 nan 0.000 0.490 104 F N -0.296 119.587 119.950 -0.113 0.000 2.495 104 F HA 0.083 4.609 4.527 -0.002 0.000 0.271 104 F C 1.878 177.567 175.800 -0.185 0.000 0.889 104 F CA -0.354 57.574 58.000 -0.121 0.000 1.129 104 F CB -0.808 38.127 39.000 -0.109 0.000 1.169 104 F HN -0.289 nan 8.300 nan 0.000 0.781 105 L N 1.122 122.299 121.223 -0.076 0.000 1.951 105 L HA -0.246 4.094 4.340 -0.001 0.000 0.222 105 L C 2.354 178.978 176.870 -0.409 0.000 1.078 105 L CA 1.868 56.406 54.840 -0.502 0.000 0.778 105 L CB -1.351 40.169 42.059 -0.899 0.000 0.893 105 L HN 0.139 nan 8.230 nan 0.000 0.436 106 I N -0.528 119.905 120.570 -0.228 0.000 2.091 106 I HA -0.271 3.898 4.170 -0.001 0.000 0.239 106 I C -0.245 175.875 176.117 0.005 0.000 1.061 106 I CA 1.514 62.801 61.300 -0.021 0.000 1.317 106 I CB -1.646 36.364 38.000 0.017 0.000 1.031 106 I HN 0.258 nan 8.210 nan 0.000 0.401 107 P HA -0.128 nan 4.420 nan 0.000 0.226 107 P C 0.142 177.434 177.300 -0.013 0.000 1.146 107 P CA 1.262 64.346 63.100 -0.026 0.000 0.773 107 P CB -0.126 31.536 31.700 -0.063 0.000 0.772 108 N N -0.185 118.509 118.700 -0.011 0.000 2.844 108 N HA 0.485 5.224 4.740 -0.001 0.000 0.268 108 N C -1.575 173.971 175.510 0.060 0.000 1.574 108 N CA -0.438 52.621 53.050 0.014 0.000 0.838 108 N CB 0.126 38.616 38.487 0.006 0.000 1.177 108 N HN -0.189 nan 8.380 nan 0.000 0.495 109 A N 0.787 123.665 122.820 0.098 0.000 2.509 109 A HA 0.446 4.765 4.320 -0.001 0.000 0.282 109 A C 0.403 178.055 177.584 0.114 0.000 1.054 109 A CA -0.584 51.553 52.037 0.167 0.000 0.820 109 A CB 0.493 19.695 19.000 0.337 0.000 1.333 109 A HN 0.321 nan 8.150 nan 0.000 0.409 110 S N 1.298 117.048 115.700 0.083 0.000 2.325 110 S HA -0.064 4.405 4.470 -0.001 0.000 0.213 110 S C 0.760 175.390 174.600 0.049 0.000 1.031 110 S CA 0.666 58.899 58.200 0.054 0.000 0.984 110 S CB -0.306 62.917 63.200 0.039 0.000 0.939 110 S HN 0.808 nan 8.310 nan 0.000 0.438 111 Q N 1.466 121.291 119.800 0.042 0.000 2.478 111 Q HA 0.045 4.384 4.340 -0.001 0.000 0.323 111 Q C 1.201 177.219 176.000 0.031 0.000 1.087 111 Q CA 0.390 56.206 55.803 0.023 0.000 1.056 111 Q CB -0.216 28.525 28.738 0.005 0.000 1.018 111 Q HN 0.461 nan 8.270 nan 0.000 0.387 112 A N 4.128 126.958 122.820 0.018 0.000 1.986 112 A HA -0.280 4.039 4.320 -0.001 0.000 0.220 112 A C 1.826 179.428 177.584 0.029 0.000 1.171 112 A CA 1.869 53.921 52.037 0.024 0.000 0.640 112 A CB -0.237 18.765 19.000 0.003 0.000 0.811 112 A HN 0.812 nan 8.150 nan 0.000 0.451 113 E N -0.505 119.697 120.200 0.004 0.000 2.418 113 E HA -0.020 4.329 4.350 -0.001 0.000 0.197 113 E C 1.601 178.232 176.600 0.053 0.000 1.026 113 E CA 1.386 57.797 56.400 0.018 0.000 0.862 113 E CB -0.275 29.408 29.700 -0.029 0.000 0.799 113 E HN 0.395 nan 8.360 nan 0.000 0.518 114 S N 0.496 116.208 115.700 0.020 0.000 2.404 114 S HA 0.050 4.519 4.470 -0.001 0.000 0.223 114 S C 1.571 176.244 174.600 0.121 0.000 1.040 114 S CA 0.545 58.721 58.200 -0.039 0.000 0.957 114 S CB -0.023 63.181 63.200 0.007 0.000 0.826 114 S HN 0.198 nan 8.310 nan 0.000 0.491 115 K N 0.787 121.281 120.400 0.156 0.000 2.280 115 K HA 0.020 4.339 4.320 -0.001 0.000 0.202 115 K C 1.773 178.469 176.600 0.160 0.000 1.047 115 K CA 0.796 57.192 56.287 0.181 0.000 0.942 115 K CB -0.117 32.454 32.500 0.118 0.000 0.739 115 K HN 0.193 nan 8.250 nan 0.000 0.457 116 V N 0.022 120.022 119.914 0.143 0.000 3.307 116 V HA -0.041 4.078 4.120 -0.001 0.000 0.253 116 V C 1.457 177.640 176.094 0.149 0.000 1.149 116 V CA 0.431 62.813 62.300 0.136 0.000 1.112 116 V CB -0.149 31.748 31.823 0.123 0.000 0.777 116 V HN 0.210 nan 8.190 nan 0.000 0.464 117 F N 0.325 120.273 119.950 -0.003 0.000 2.098 117 F HA -0.082 4.445 4.527 -0.001 0.000 0.294 117 F C 2.061 177.852 175.800 -0.014 0.000 1.107 117 F CA 2.046 60.013 58.000 -0.054 0.000 1.234 117 F CB -0.419 38.455 39.000 -0.209 0.000 1.002 117 F HN 0.268 nan 8.300 nan 0.000 0.472 118 Y N -0.031 120.468 120.300 0.332 0.000 2.224 118 Y HA -0.164 4.385 4.550 -0.001 0.000 0.289 118 Y C 2.244 178.153 175.900 0.015 0.000 1.146 118 Y CA 1.121 59.327 58.100 0.178 0.000 1.182 118 Y CB -1.094 37.484 38.460 0.198 0.000 0.983 118 Y HN 0.126 nan 8.280 nan 0.000 0.524 119 L N 0.532 121.862 121.223 0.180 0.000 2.201 119 L HA -0.133 4.206 4.340 -0.001 0.000 0.212 119 L C 2.349 179.208 176.870 -0.018 0.000 1.105 119 L CA 1.579 56.459 54.840 0.066 0.000 0.775 119 L CB -0.718 41.386 42.059 0.075 0.000 0.913 119 L HN 0.157 nan 8.230 nan 0.000 0.440 120 K N -0.959 119.432 120.400 -0.015 0.000 2.025 120 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 120 K C 2.067 178.617 176.600 -0.083 0.000 1.049 120 K CA 1.471 57.756 56.287 -0.003 0.000 0.933 120 K CB -0.148 32.327 32.500 -0.043 0.000 0.714 120 K HN 0.218 nan 8.250 nan 0.000 0.438 121 M N 1.155 120.683 119.600 -0.120 0.000 2.082 121 M HA -0.224 4.255 4.480 -0.001 0.000 0.258 121 M C 2.453 178.750 176.300 -0.006 0.000 1.069 121 M CA 1.931 57.226 55.300 -0.009 0.000 1.102 121 M CB -0.371 32.263 32.600 0.056 0.000 1.336 121 M HN 0.180 nan 8.290 nan 0.000 0.404 122 K N 0.196 120.556 120.400 -0.068 0.000 2.074 122 K HA -0.175 4.144 4.320 -0.001 0.000 0.209 122 K C 1.919 178.369 176.600 -0.249 0.000 1.048 122 K CA 1.770 57.991 56.287 -0.110 0.000 0.926 122 K CB -0.395 32.071 32.500 -0.057 0.000 0.713 122 K HN 0.429 nan 8.250 nan 0.000 0.444 123 G N 0.483 108.951 108.800 -0.553 0.000 2.408 123 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.217 123 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.217 123 G C 0.810 174.960 174.900 -1.251 0.000 1.150 123 G CA 1.158 45.439 45.100 -1.364 0.000 0.776 123 G HN 0.372 nan 8.290 nan 0.000 0.542 124 D N -0.237 119.749 120.400 -0.691 0.000 2.077 124 D HA -0.093 4.546 4.640 -0.001 0.000 0.193 124 D C 2.105 177.792 176.300 -1.021 0.000 0.989 124 D CA 0.990 54.606 54.000 -0.641 0.000 0.831 124 D CB -0.285 40.246 40.800 -0.448 0.000 0.979 124 D HN 0.382 nan 8.370 nan 0.000 0.449 125 Y N -0.842 119.100 120.300 -0.597 0.000 2.274 125 Y HA -0.180 4.371 4.550 0.000 0.000 0.290 125 Y C 1.972 177.675 175.900 -0.329 0.000 1.145 125 Y CA 0.876 58.740 58.100 -0.393 0.000 1.203 125 Y CB -0.349 37.968 38.460 -0.237 0.000 0.984 125 Y HN 0.112 nan 8.280 nan 0.000 0.533 126 Y N -0.121 120.023 120.300 -0.259 0.000 2.352 126 Y HA -0.153 4.396 4.550 -0.002 0.000 0.292 126 Y C 2.593 178.349 175.900 -0.241 0.000 1.136 126 Y CA 1.085 59.045 58.100 -0.234 0.000 1.227 126 Y CB -0.336 37.943 38.460 -0.302 0.000 0.991 126 Y HN 0.032 nan 8.280 nan 0.000 0.545 127 R N -1.123 119.251 120.500 -0.210 0.000 2.090 127 R HA -0.166 4.173 4.340 -0.001 0.000 0.228 127 R C 1.609 177.873 176.300 -0.059 0.000 1.110 127 R CA 1.424 57.445 56.100 -0.132 0.000 0.973 127 R CB -0.424 29.779 30.300 -0.161 0.000 0.869 127 R HN 0.234 nan 8.270 nan 0.000 0.440 128 Y N 0.286 120.537 120.300 -0.082 0.000 2.293 128 Y HA -0.119 4.429 4.550 -0.003 0.000 0.291 128 Y C 1.897 177.708 175.900 -0.149 0.000 1.137 128 Y CA 0.391 58.408 58.100 -0.138 0.000 1.202 128 Y CB -0.484 37.862 38.460 -0.189 0.000 0.990 128 Y HN 0.098 nan 8.280 nan 0.000 0.537 129 L N -0.411 120.841 121.223 0.048 0.000 2.291 129 L HA 0.033 4.372 4.340 -0.001 0.000 0.214 129 L C 2.197 179.060 176.870 -0.011 0.000 1.120 129 L CA 1.371 56.213 54.840 0.004 0.000 0.799 129 L CB -0.828 41.248 42.059 0.030 0.000 0.925 129 L HN 0.140 nan 8.230 nan 0.000 0.446 130 A N -1.456 121.369 122.820 0.008 0.000 1.984 130 A HA -0.051 4.268 4.320 -0.001 0.000 0.214 130 A C 2.091 179.656 177.584 -0.032 0.000 1.173 130 A CA 0.679 52.724 52.037 0.013 0.000 0.673 130 A CB -0.235 18.804 19.000 0.066 0.000 0.830 130 A HN 0.452 nan 8.150 nan 0.000 0.453 131 E N 0.093 120.252 120.200 -0.068 0.000 2.023 131 E HA -0.175 4.174 4.350 -0.001 0.000 0.196 131 E C 2.026 178.415 176.600 -0.352 0.000 1.003 131 E CA 1.982 58.290 56.400 -0.154 0.000 0.809 131 E CB -0.423 29.175 29.700 -0.171 0.000 0.755 131 E HN 0.593 nan 8.360 nan 0.000 0.449 132 V N -0.640 118.935 119.914 -0.565 0.000 3.141 132 V HA 0.168 4.287 4.120 -0.001 0.000 0.265 132 V C 0.983 176.953 176.094 -0.206 0.000 1.126 132 V CA 0.408 62.282 62.300 -0.709 0.000 1.141 132 V CB -0.873 30.445 31.823 -0.842 0.000 0.743 132 V HN 0.131 nan 8.190 nan 0.000 0.492 133 A N 0.656 123.400 122.820 -0.126 0.000 2.540 133 A HA 0.681 5.000 4.320 -0.001 0.000 0.239 133 A C 0.379 177.971 177.584 0.014 0.000 1.061 133 A CA 0.608 52.627 52.037 -0.030 0.000 0.758 133 A CB -0.204 18.789 19.000 -0.011 0.000 0.991 133 A HN 1.563 nan 8.150 nan 0.000 0.502 134 A N 1.389 124.231 122.820 0.036 0.000 2.527 134 A HA 0.961 5.280 4.320 -0.001 0.000 0.293 134 A C 0.577 178.185 177.584 0.040 0.000 1.117 134 A CA 0.280 52.349 52.037 0.054 0.000 0.723 134 A CB 0.807 19.857 19.000 0.082 0.000 1.313 134 A HN 2.897 nan 8.150 nan 0.000 0.411 135 G N 0.226 109.048 108.800 0.038 0.000 2.527 135 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.227 135 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.227 135 G C 0.130 175.042 174.900 0.021 0.000 1.291 135 G CA 0.526 45.643 45.100 0.029 0.000 0.904 135 G HN 0.740 nan 8.290 nan 0.000 0.577 136 D N 0.771 121.182 120.400 0.018 0.000 2.149 136 D HA 0.005 4.644 4.640 -0.001 0.000 0.206 136 D C 2.005 178.311 176.300 0.010 0.000 0.967 136 D CA 1.707 55.715 54.000 0.012 0.000 0.848 136 D CB -0.547 40.259 40.800 0.011 0.000 0.998 136 D HN 0.627 nan 8.370 nan 0.000 0.474 137 D N 1.433 121.840 120.400 0.012 0.000 2.357 137 D HA -0.185 4.454 4.640 -0.001 0.000 0.216 137 D C 1.694 178.000 176.300 0.009 0.000 0.973 137 D CA 0.639 54.645 54.000 0.010 0.000 0.912 137 D CB -0.122 40.687 40.800 0.015 0.000 0.900 137 D HN 0.013 nan 8.370 nan 0.000 0.501 138 K N 1.498 121.905 120.400 0.013 0.000 1.971 138 K HA -0.262 4.058 4.320 -0.001 0.000 0.221 138 K C 1.930 178.535 176.600 0.008 0.000 1.050 138 K CA 1.739 58.034 56.287 0.014 0.000 0.967 138 K CB -0.537 31.973 32.500 0.017 0.000 0.733 138 K HN 0.220 nan 8.250 nan 0.000 0.445 139 K N -0.421 119.983 120.400 0.007 0.000 2.207 139 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 139 K C 1.946 178.541 176.600 -0.008 0.000 1.046 139 K CA 1.926 58.216 56.287 0.004 0.000 0.929 139 K CB -0.479 32.022 32.500 0.002 0.000 0.720 139 K HN 0.400 nan 8.250 nan 0.000 0.463 140 G N 0.703 109.492 108.800 -0.018 0.000 2.403 140 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.216 140 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.216 140 G C 1.425 176.273 174.900 -0.087 0.000 1.154 140 G CA 0.699 45.773 45.100 -0.044 0.000 0.784 140 G HN 0.290 nan 8.290 nan 0.000 0.538 141 I N 0.550 121.086 120.570 -0.057 0.000 2.617 141 I HA -0.052 4.117 4.170 -0.001 0.000 0.256 141 I C 2.510 178.563 176.117 -0.106 0.000 1.167 141 I CA 0.149 61.400 61.300 -0.083 0.000 1.469 141 I CB 0.001 38.024 38.000 0.038 0.000 1.098 141 I HN -0.025 nan 8.210 nan 0.000 0.436 142 V N 0.876 120.779 119.914 -0.018 0.000 2.626 142 V HA -0.275 3.844 4.120 -0.001 0.000 0.252 142 V C 2.040 178.168 176.094 0.057 0.000 1.067 142 V CA 2.077 64.427 62.300 0.083 0.000 1.081 142 V CB -0.566 31.320 31.823 0.104 0.000 0.686 142 V HN 0.416 nan 8.190 nan 0.000 0.468 143 D N -0.882 119.486 120.400 -0.052 0.000 2.137 143 D HA -0.117 4.522 4.640 -0.001 0.000 0.202 143 D C 2.288 178.442 176.300 -0.244 0.000 0.970 143 D CA 0.678 54.628 54.000 -0.083 0.000 0.837 143 D CB -0.007 40.751 40.800 -0.070 0.000 0.981 143 D HN 0.234 nan 8.370 nan 0.000 0.475 144 Q N -0.003 119.548 119.800 -0.415 0.000 2.181 144 Q HA -0.132 4.207 4.340 -0.001 0.000 0.205 144 Q C 2.039 177.611 176.000 -0.714 0.000 0.980 144 Q CA 0.893 56.267 55.803 -0.715 0.000 0.862 144 Q CB -0.301 27.576 28.738 -1.436 0.000 0.905 144 Q HN 0.233 nan 8.270 nan 0.000 0.429 145 S N 0.238 115.559 115.700 -0.632 0.000 2.336 145 S HA -0.168 4.301 4.470 -0.001 0.000 0.216 145 S C 1.910 175.952 174.600 -0.929 0.000 1.032 145 S CA 1.225 58.952 58.200 -0.790 0.000 0.973 145 S CB -0.042 62.694 63.200 -0.774 0.000 0.888 145 S HN 0.389 nan 8.310 nan 0.000 0.455 146 Q N 0.378 119.698 119.800 -0.801 0.000 2.062 146 Q HA -0.264 4.075 4.340 -0.001 0.000 0.209 146 Q C 2.303 178.134 176.000 -0.283 0.000 0.996 146 Q CA 2.271 57.781 55.803 -0.489 0.000 0.859 146 Q CB -0.266 28.512 28.738 0.066 0.000 0.920 146 Q HN 0.661 nan 8.270 nan 0.000 0.415 147 Q N -0.633 119.035 119.800 -0.220 0.000 2.050 147 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 147 Q C 2.103 178.003 176.000 -0.167 0.000 0.980 147 Q CA 1.375 57.099 55.803 -0.132 0.000 0.840 147 Q CB -0.223 28.439 28.738 -0.127 0.000 0.898 147 Q HN 0.513 nan 8.270 nan 0.000 0.424 148 A N 0.079 122.725 122.820 -0.289 0.000 1.902 148 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 148 A C 1.716 179.145 177.584 -0.259 0.000 1.181 148 A CA 1.272 53.153 52.037 -0.260 0.000 0.623 148 A CB -0.709 18.101 19.000 -0.318 0.000 0.818 148 A HN 0.344 nan 8.150 nan 0.000 0.443 149 Y N -0.492 119.505 120.300 -0.506 0.000 2.163 149 Y HA -0.179 4.372 4.550 0.002 0.000 0.288 149 Y C 2.712 178.375 175.900 -0.396 0.000 1.136 149 Y CA 1.619 59.269 58.100 -0.750 0.000 1.147 149 Y CB -0.891 36.511 38.460 -1.764 0.000 0.987 149 Y HN 0.444 nan 8.280 nan 0.000 0.509 150 Q N 0.661 120.451 119.800 -0.016 0.000 2.050 150 Q HA -0.213 4.127 4.340 -0.001 0.000 0.202 150 Q C 2.160 178.321 176.000 0.269 0.000 0.980 150 Q CA 2.056 58.090 55.803 0.386 0.000 0.840 150 Q CB -0.400 28.544 28.738 0.343 0.000 0.898 150 Q HN 0.540 nan 8.270 nan 0.000 0.424 151 E N -1.349 118.923 120.200 0.120 0.000 2.209 151 E HA -0.198 4.151 4.350 -0.001 0.000 0.196 151 E C 1.358 178.022 176.600 0.107 0.000 0.993 151 E CA 0.967 57.419 56.400 0.088 0.000 0.819 151 E CB -0.069 29.649 29.700 0.031 0.000 0.745 151 E HN 0.471 nan 8.360 nan 0.000 0.477 152 A N 0.213 123.115 122.820 0.136 0.000 1.924 152 A HA -0.025 4.294 4.320 -0.001 0.000 0.211 152 A C 1.781 179.508 177.584 0.238 0.000 1.198 152 A CA 0.255 52.386 52.037 0.156 0.000 0.657 152 A CB -0.568 18.517 19.000 0.141 0.000 0.852 152 A HN 0.400 nan 8.150 nan 0.000 0.454 153 F N 1.512 121.575 119.950 0.188 0.000 2.069 153 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 153 F C 2.081 177.979 175.800 0.162 0.000 1.113 153 F CA 2.242 60.385 58.000 0.238 0.000 1.214 153 F CB -0.524 38.726 39.000 0.416 0.000 0.978 153 F HN 0.365 nan 8.300 nan 0.000 0.474 154 E N 0.129 120.354 120.200 0.042 0.000 2.153 154 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 154 E C 2.393 178.939 176.600 -0.090 0.000 0.988 154 E CA 1.507 57.843 56.400 -0.108 0.000 0.811 154 E CB -0.246 29.471 29.700 0.029 0.000 0.746 154 E HN 0.498 nan 8.360 nan 0.000 0.466 155 I N 0.800 121.365 120.570 -0.010 0.000 2.286 155 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 155 I C 2.639 178.740 176.117 -0.027 0.000 1.104 155 I CA 1.174 62.472 61.300 -0.003 0.000 1.397 155 I CB -0.255 37.767 38.000 0.037 0.000 1.072 155 I HN 0.133 nan 8.210 nan 0.000 0.417 156 S N 0.487 116.176 115.700 -0.019 0.000 2.395 156 S HA -0.183 4.286 4.470 -0.001 0.000 0.225 156 S C 1.896 176.440 174.600 -0.093 0.000 1.027 156 S CA 0.567 58.757 58.200 -0.016 0.000 0.965 156 S CB -0.362 62.883 63.200 0.075 0.000 0.812 156 S HN 0.334 nan 8.310 nan 0.000 0.482 157 K N 1.611 121.863 120.400 -0.247 0.000 2.632 157 K HA 0.082 4.401 4.320 -0.001 0.000 0.196 157 K C -0.043 176.444 176.600 -0.189 0.000 1.023 157 K CA 0.400 56.480 56.287 -0.345 0.000 1.098 157 K CB -0.101 31.929 32.500 -0.782 0.000 0.862 157 K HN 0.405 nan 8.250 nan 0.000 0.504 158 K N -0.525 119.805 120.400 -0.117 0.000 2.744 158 K HA 0.112 4.431 4.320 -0.001 0.000 0.165 158 K C -0.299 176.271 176.600 -0.050 0.000 1.171 158 K CA -0.107 56.137 56.287 -0.072 0.000 1.150 158 K CB 0.913 33.375 32.500 -0.064 0.000 0.862 158 K HN -0.034 nan 8.250 nan 0.000 0.460 159 E N 0.043 120.213 120.200 -0.050 0.000 2.566 159 E HA 0.226 4.575 4.350 -0.001 0.000 0.193 159 E C -0.432 176.130 176.600 -0.063 0.000 0.945 159 E CA 0.428 56.800 56.400 -0.046 0.000 1.449 159 E CB 0.975 30.652 29.700 -0.039 0.000 1.654 159 E HN 0.169 nan 8.360 nan 0.000 0.844 160 M N 1.665 121.232 119.600 -0.054 0.000 2.386 160 M HA 0.256 4.735 4.480 -0.001 0.000 0.293 160 M C -0.557 175.746 176.300 0.006 0.000 1.120 160 M CA -0.762 54.499 55.300 -0.064 0.000 0.909 160 M CB 2.673 35.211 32.600 -0.103 0.000 1.661 160 M HN -0.155 nan 8.290 nan 0.000 0.452 161 Q N 1.628 121.445 119.800 0.029 0.000 2.315 161 Q HA 0.151 4.491 4.340 -0.001 0.000 0.289 161 Q C -2.146 173.916 176.000 0.102 0.000 1.044 161 Q CA -1.124 54.715 55.803 0.060 0.000 0.920 161 Q CB 0.133 28.913 28.738 0.070 0.000 1.214 161 Q HN 0.324 nan 8.270 nan 0.000 0.392 162 P HA -0.154 nan 4.420 nan 0.000 0.234 162 P C 0.867 178.237 177.300 0.116 0.000 1.162 162 P CA 1.553 64.716 63.100 0.105 0.000 0.759 162 P CB 0.057 31.803 31.700 0.077 0.000 0.813 163 T N -5.562 109.062 114.554 0.116 0.000 3.014 163 T HA -0.011 4.338 4.350 -0.001 0.000 0.250 163 T C 0.695 175.468 174.700 0.123 0.000 1.060 163 T CA -0.161 62.004 62.100 0.107 0.000 1.040 163 T CB -0.900 68.021 68.868 0.088 0.000 0.971 163 T HN 0.049 nan 8.240 nan 0.000 0.497 164 H N 4.156 123.266 119.070 0.067 0.000 3.004 164 H HA 0.206 4.761 4.556 -0.001 0.000 0.316 164 H C -1.116 174.260 175.328 0.079 0.000 1.014 164 H CA -1.231 54.858 56.048 0.068 0.000 1.454 164 H CB 1.133 30.934 29.762 0.064 0.000 1.472 164 H HN 0.033 nan 8.280 nan 0.000 0.571 165 P HA -0.258 nan 4.420 nan 0.000 0.214 165 P C 1.587 178.884 177.300 -0.005 0.000 1.163 165 P CA 1.620 64.635 63.100 -0.142 0.000 0.889 165 P CB 0.346 31.927 31.700 -0.198 0.000 0.790 166 I N -0.295 120.293 120.570 0.029 0.000 2.185 166 I HA -0.264 3.905 4.170 -0.001 0.000 0.246 166 I C 3.101 179.365 176.117 0.246 0.000 1.088 166 I CA 1.710 63.151 61.300 0.235 0.000 1.347 166 I CB -0.558 37.684 38.000 0.403 0.000 1.041 166 I HN -0.056 nan 8.210 nan 0.000 0.415 167 R N 1.143 121.830 120.500 0.311 0.000 2.115 167 R HA -0.120 4.219 4.340 -0.001 0.000 0.226 167 R C 2.328 178.762 176.300 0.224 0.000 1.100 167 R CA 1.052 57.306 56.100 0.255 0.000 0.980 167 R CB -0.074 30.368 30.300 0.237 0.000 0.875 167 R HN 0.330 nan 8.270 nan 0.000 0.445 168 L N -0.285 121.045 121.223 0.179 0.000 2.017 168 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 168 L C 2.572 179.513 176.870 0.119 0.000 1.073 168 L CA 1.532 56.459 54.840 0.145 0.000 0.745 168 L CB -0.744 41.379 42.059 0.106 0.000 0.894 168 L HN 0.425 nan 8.230 nan 0.000 0.432 169 G N 0.026 108.885 108.800 0.098 0.000 2.440 169 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.218 169 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.218 169 G C 1.556 176.501 174.900 0.076 0.000 1.154 169 G CA 0.863 46.005 45.100 0.071 0.000 0.767 169 G HN 0.229 nan 8.290 nan 0.000 0.552 170 L N 1.511 122.805 121.223 0.117 0.000 2.042 170 L HA 0.068 4.407 4.340 -0.001 0.000 0.210 170 L C 3.013 179.960 176.870 0.129 0.000 1.076 170 L CA 2.301 57.217 54.840 0.128 0.000 0.749 170 L CB -0.858 41.335 42.059 0.223 0.000 0.893 170 L HN 0.240 nan 8.230 nan 0.000 0.432 171 A N -0.784 122.138 122.820 0.170 0.000 1.902 171 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 171 A C 2.237 179.872 177.584 0.086 0.000 1.181 171 A CA 1.809 53.913 52.037 0.112 0.000 0.623 171 A CB -0.986 18.104 19.000 0.149 0.000 0.818 171 A HN 0.500 nan 8.150 nan 0.000 0.443 172 L N 0.520 121.792 121.223 0.082 0.000 1.970 172 L HA -0.192 4.147 4.340 -0.001 0.000 0.212 172 L C 1.889 178.802 176.870 0.072 0.000 1.071 172 L CA 2.516 57.397 54.840 0.067 0.000 0.751 172 L CB -0.840 41.236 42.059 0.028 0.000 0.889 172 L HN 0.339 nan 8.230 nan 0.000 0.432 173 N N -0.947 117.757 118.700 0.007 0.000 2.166 173 N HA -0.209 4.530 4.740 -0.001 0.000 0.186 173 N C 1.764 177.158 175.510 -0.194 0.000 1.019 173 N CA 1.320 54.338 53.050 -0.054 0.000 0.856 173 N CB -0.591 37.849 38.487 -0.078 0.000 0.993 173 N HN 0.336 nan 8.380 nan 0.000 0.426 174 F N 2.329 121.961 119.950 -0.530 0.000 2.069 174 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 174 F C 2.564 178.297 175.800 -0.111 0.000 1.113 174 F CA 1.416 59.036 58.000 -0.632 0.000 1.214 174 F CB -1.097 37.615 39.000 -0.479 0.000 0.978 174 F HN 0.092 nan 8.300 nan 0.000 0.474 175 S N -0.188 115.653 115.700 0.235 0.000 2.374 175 S HA -0.202 4.268 4.470 -0.001 0.000 0.227 175 S C 2.157 176.949 174.600 0.321 0.000 1.037 175 S CA 1.698 60.045 58.200 0.246 0.000 1.024 175 S CB -1.424 61.974 63.200 0.331 0.000 0.861 175 S HN 0.179 nan 8.310 nan 0.000 0.456 176 V N 1.369 121.526 119.914 0.405 0.000 2.490 176 V HA -0.081 4.038 4.120 -0.001 0.000 0.250 176 V C 2.111 178.402 176.094 0.327 0.000 1.061 176 V CA 1.839 64.405 62.300 0.443 0.000 1.064 176 V CB -1.240 30.779 31.823 0.327 0.000 0.670 176 V HN 0.571 nan 8.190 nan 0.000 0.461 177 F N 0.500 120.533 119.950 0.138 0.000 2.102 177 F HA -0.192 4.334 4.527 -0.002 0.000 0.298 177 F C 2.214 178.065 175.800 0.084 0.000 1.105 177 F CA 1.566 59.623 58.000 0.094 0.000 1.239 177 F CB -0.573 38.455 39.000 0.047 0.000 0.991 177 F HN 0.165 nan 8.300 nan 0.000 0.474 178 Y N -1.083 119.120 120.300 -0.163 0.000 2.242 178 Y HA -0.201 4.347 4.550 -0.002 0.000 0.291 178 Y C 2.403 178.121 175.900 -0.303 0.000 1.137 178 Y CA 1.985 59.879 58.100 -0.344 0.000 1.181 178 Y CB -1.264 37.073 38.460 -0.205 0.000 0.989 178 Y HN 0.246 nan 8.280 nan 0.000 0.527 179 Y N 0.562 120.763 120.300 -0.164 0.000 2.109 179 Y HA -0.192 4.362 4.550 0.007 0.000 0.281 179 Y C 2.374 178.204 175.900 -0.115 0.000 1.113 179 Y CA 2.044 59.994 58.100 -0.251 0.000 1.098 179 Y CB -0.386 37.845 38.460 -0.381 0.000 0.996 179 Y HN 0.078 nan 8.280 nan 0.000 0.485 180 E N -0.428 119.865 120.200 0.155 0.000 2.015 180 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 180 E C 2.086 178.663 176.600 -0.038 0.000 0.991 180 E CA 1.352 57.806 56.400 0.090 0.000 0.802 180 E CB -0.095 29.731 29.700 0.209 0.000 0.759 180 E HN 0.341 nan 8.360 nan 0.000 0.447 181 I N 0.624 121.144 120.570 -0.082 0.000 2.094 181 I HA -0.178 3.991 4.170 -0.001 0.000 0.234 181 I C 1.965 177.931 176.117 -0.251 0.000 1.063 181 I CA 0.862 62.075 61.300 -0.145 0.000 1.328 181 I CB -0.914 37.008 38.000 -0.130 0.000 1.058 181 I HN 0.149 nan 8.210 nan 0.000 0.400 182 L N 1.963 122.894 121.223 -0.487 0.000 2.855 182 L HA 0.180 4.519 4.340 -0.001 0.000 0.245 182 L C 0.744 177.484 176.870 -0.216 0.000 1.276 182 L CA 0.392 55.020 54.840 -0.354 0.000 1.118 182 L CB -1.944 39.820 42.059 -0.492 0.000 1.444 182 L HN 0.265 nan 8.230 nan 0.000 0.440 183 N N -0.072 118.500 118.700 -0.213 0.000 2.691 183 N HA -0.262 4.477 4.740 -0.001 0.000 0.259 183 N C 0.105 175.476 175.510 -0.233 0.000 0.961 183 N CA 0.842 53.755 53.050 -0.229 0.000 0.828 183 N CB -0.278 38.111 38.487 -0.164 0.000 0.936 183 N HN 0.425 nan 8.380 nan 0.000 0.553 184 S N 0.224 115.784 115.700 -0.233 0.000 2.217 184 S HA 0.260 4.729 4.470 -0.001 0.000 0.168 184 S C -1.214 173.220 174.600 -0.278 0.000 1.526 184 S CA -1.648 56.427 58.200 -0.209 0.000 1.150 184 S CB 0.775 63.898 63.200 -0.129 0.000 1.158 184 S HN 0.182 nan 8.310 nan 0.000 0.473 185 P HA -0.150 nan 4.420 nan 0.000 0.224 185 P C 0.538 177.715 177.300 -0.205 0.000 1.142 185 P CA 1.040 63.960 63.100 -0.299 0.000 0.778 185 P CB 0.337 31.866 31.700 -0.283 0.000 0.764 186 E N 1.348 121.422 120.200 -0.212 0.000 2.004 186 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 186 E C 2.025 178.466 176.600 -0.265 0.000 0.985 186 E CA 1.197 57.481 56.400 -0.193 0.000 0.832 186 E CB -0.840 28.757 29.700 -0.172 0.000 0.787 186 E HN 0.235 nan 8.360 nan 0.000 0.466 187 K N 1.060 121.241 120.400 -0.365 0.000 2.293 187 K HA -0.159 4.160 4.320 -0.001 0.000 0.204 187 K C 2.113 178.390 176.600 -0.537 0.000 1.045 187 K CA 0.995 56.950 56.287 -0.553 0.000 0.933 187 K CB -0.367 31.556 32.500 -0.961 0.000 0.736 187 K HN 0.138 nan 8.250 nan 0.000 0.463 188 A N 1.565 124.118 122.820 -0.444 0.000 1.869 188 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 188 A C 2.443 179.706 177.584 -0.535 0.000 1.203 188 A CA 2.013 53.734 52.037 -0.526 0.000 0.638 188 A CB -1.117 17.497 19.000 -0.643 0.000 0.831 188 A HN 0.538 nan 8.150 nan 0.000 0.450 189 C N -0.917 118.168 119.300 -0.359 0.000 2.485 189 C HA 0.109 4.568 4.460 -0.001 0.000 0.277 189 C C 3.007 177.973 174.990 -0.041 0.000 1.376 189 C CA 0.320 59.304 59.018 -0.057 0.000 1.759 189 C CB -1.252 26.505 27.740 0.027 0.000 1.970 189 C HN 0.589 nan 8.230 nan 0.000 0.509 190 S N 1.968 117.583 115.700 -0.141 0.000 2.389 190 S HA -0.245 4.224 4.470 -0.001 0.000 0.229 190 S C 1.727 176.269 174.600 -0.096 0.000 1.048 190 S CA 2.080 60.200 58.200 -0.133 0.000 1.117 190 S CB -0.551 62.512 63.200 -0.228 0.000 1.020 190 S HN 0.563 nan 8.310 nan 0.000 0.430 191 L N 1.330 122.454 121.223 -0.165 0.000 2.240 191 L HA 0.258 4.597 4.340 -0.001 0.000 0.211 191 L C 2.214 179.081 176.870 -0.005 0.000 1.106 191 L CA 1.280 56.033 54.840 -0.144 0.000 0.793 191 L CB -1.180 40.647 42.059 -0.386 0.000 0.927 191 L HN 0.238 nan 8.230 nan 0.000 0.446 192 A N -0.005 122.855 122.820 0.066 0.000 1.851 192 A HA -0.264 4.055 4.320 -0.001 0.000 0.216 192 A C 2.315 180.012 177.584 0.188 0.000 1.195 192 A CA 2.202 54.350 52.037 0.185 0.000 0.622 192 A CB -0.508 18.735 19.000 0.404 0.000 0.831 192 A HN 0.471 nan 8.150 nan 0.000 0.444 193 K N -1.076 119.434 120.400 0.183 0.000 1.978 193 K HA -0.112 4.207 4.320 -0.001 0.000 0.214 193 K C 2.192 178.923 176.600 0.219 0.000 1.049 193 K CA 1.825 58.261 56.287 0.248 0.000 0.939 193 K CB -0.793 31.811 32.500 0.174 0.000 0.721 193 K HN 0.481 nan 8.250 nan 0.000 0.441 194 T N 1.380 116.011 114.554 0.129 0.000 2.594 194 T HA -0.291 4.058 4.350 -0.001 0.000 0.266 194 T C 2.003 176.784 174.700 0.135 0.000 1.070 194 T CA 2.070 64.234 62.100 0.107 0.000 1.166 194 T CB -0.514 68.410 68.868 0.093 0.000 0.862 194 T HN 0.443 nan 8.240 nan 0.000 0.436 195 A N 0.250 123.173 122.820 0.171 0.000 2.067 195 A HA 0.043 4.362 4.320 -0.001 0.000 0.219 195 A C 1.969 179.679 177.584 0.210 0.000 1.158 195 A CA 1.235 53.390 52.037 0.197 0.000 0.661 195 A CB -0.734 18.392 19.000 0.210 0.000 0.801 195 A HN 0.516 nan 8.150 nan 0.000 0.452 196 F N 1.181 121.168 119.950 0.062 0.000 2.118 196 F HA -0.032 4.491 4.527 -0.006 0.000 0.293 196 F C 1.634 177.459 175.800 0.041 0.000 1.102 196 F CA 1.564 59.591 58.000 0.045 0.000 1.247 196 F CB -0.349 38.670 39.000 0.032 0.000 1.017 196 F HN 0.201 nan 8.300 nan 0.000 0.475 197 D N 0.553 120.803 120.400 -0.250 0.000 2.117 197 D HA -0.172 4.467 4.640 -0.001 0.000 0.197 197 D C 2.103 178.284 176.300 -0.197 0.000 0.987 197 D CA 1.552 55.338 54.000 -0.356 0.000 0.829 197 D CB -0.453 40.263 40.800 -0.141 0.000 0.961 197 D HN 0.505 nan 8.370 nan 0.000 0.460 198 E N 0.421 120.581 120.200 -0.066 0.000 2.153 198 E HA -0.094 4.255 4.350 -0.001 0.000 0.194 198 E C 1.982 178.571 176.600 -0.019 0.000 0.988 198 E CA 0.802 57.190 56.400 -0.019 0.000 0.811 198 E CB 0.040 29.763 29.700 0.040 0.000 0.746 198 E HN 0.191 nan 8.360 nan 0.000 0.466 199 A N 0.836 123.643 122.820 -0.021 0.000 1.970 199 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 199 A C 2.072 179.630 177.584 -0.043 0.000 1.170 199 A CA 0.564 52.608 52.037 0.011 0.000 0.645 199 A CB -0.308 18.741 19.000 0.082 0.000 0.816 199 A HN 0.114 nan 8.150 nan 0.000 0.447 200 I N -0.110 120.361 120.570 -0.166 0.000 2.315 200 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 200 I C 2.937 178.998 176.117 -0.095 0.000 1.117 200 I CA 0.848 62.043 61.300 -0.175 0.000 1.404 200 I CB -0.417 37.374 38.000 -0.349 0.000 1.071 200 I HN 0.336 nan 8.210 nan 0.000 0.419 201 A N 1.005 123.774 122.820 -0.085 0.000 1.892 201 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 201 A C 1.900 179.471 177.584 -0.022 0.000 1.188 201 A CA 2.033 54.041 52.037 -0.048 0.000 0.631 201 A CB -0.496 18.482 19.000 -0.037 0.000 0.822 201 A HN 0.416 nan 8.150 nan 0.000 0.447 202 E N -0.539 119.657 120.200 -0.007 0.000 2.444 202 E HA 0.292 4.641 4.350 -0.001 0.000 0.191 202 E C 1.272 177.884 176.600 0.020 0.000 1.041 202 E CA -0.281 56.125 56.400 0.010 0.000 0.883 202 E CB -0.020 29.693 29.700 0.022 0.000 1.024 202 E HN 0.573 nan 8.360 nan 0.000 0.470 203 L N 1.602 122.833 121.223 0.013 0.000 2.129 203 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 203 L C 1.364 178.257 176.870 0.038 0.000 1.087 203 L CA 1.687 56.547 54.840 0.033 0.000 0.757 203 L CB -0.078 41.993 42.059 0.021 0.000 0.896 203 L HN 0.308 nan 8.230 nan 0.000 0.434 204 D N -2.347 118.065 120.400 0.019 0.000 2.371 204 D HA -0.092 4.547 4.640 -0.001 0.000 0.234 204 D C 1.203 177.510 176.300 0.011 0.000 1.049 204 D CA 0.713 54.719 54.000 0.011 0.000 0.907 204 D CB -0.028 40.774 40.800 0.002 0.000 0.891 204 D HN 0.297 nan 8.370 nan 0.000 0.531 205 T N 0.821 115.389 114.554 0.024 0.000 3.538 205 T HA 0.231 4.580 4.350 -0.001 0.000 0.204 205 T C 0.889 175.611 174.700 0.036 0.000 0.870 205 T CA 0.235 62.351 62.100 0.026 0.000 1.727 205 T CB -0.280 68.609 68.868 0.034 0.000 1.685 205 T HN 0.217 nan 8.240 nan 0.000 0.454 210 S N 1.101 116.852 115.700 0.084 0.000 2.387 210 S HA -0.215 4.254 4.470 -0.001 0.000 0.230 210 S C 1.445 176.087 174.600 0.070 0.000 1.035 210 S CA 1.692 59.916 58.200 0.039 0.000 1.014 210 S CB -0.730 62.486 63.200 0.027 0.000 0.836 210 S HN 0.424 nan 8.310 nan 0.000 0.466 211 Y N 2.873 123.172 120.300 -0.000 0.000 1.971 211 Y HA -0.457 4.091 4.550 -0.002 0.000 0.181 211 Y C 1.938 177.841 175.900 0.005 0.000 1.167 211 Y CA 2.278 60.382 58.100 0.006 0.000 0.869 211 Y CB -1.021 37.444 38.460 0.007 0.000 0.693 211 Y HN 0.044 nan 8.280 nan 0.000 0.587 212 K N 0.375 120.450 120.400 -0.542 0.000 1.969 212 K HA -0.219 4.100 4.320 -0.001 0.000 0.223 212 K C 1.902 178.332 176.600 -0.283 0.000 1.048 212 K CA 1.868 57.807 56.287 -0.579 0.000 0.983 212 K CB -1.284 31.028 32.500 -0.314 0.000 0.738 212 K HN 0.614 nan 8.250 nan 0.000 0.446 213 D N 0.589 120.897 120.400 -0.154 0.000 2.170 213 D HA -0.153 4.486 4.640 -0.001 0.000 0.193 213 D C 1.935 178.187 176.300 -0.080 0.000 1.004 213 D CA 1.337 55.279 54.000 -0.096 0.000 0.860 213 D CB 0.017 40.776 40.800 -0.068 0.000 0.931 213 D HN 0.153 nan 8.370 nan 0.000 0.448 214 S N 0.097 115.753 115.700 -0.073 0.000 2.353 214 S HA -0.188 4.281 4.470 -0.001 0.000 0.222 214 S C 2.311 176.902 174.600 -0.015 0.000 1.035 214 S CA 2.187 60.373 58.200 -0.025 0.000 1.025 214 S CB -0.579 62.629 63.200 0.014 0.000 0.902 214 S HN 0.544 nan 8.310 nan 0.000 0.440 215 T N 1.621 116.140 114.554 -0.059 0.000 2.737 215 T HA 0.017 4.366 4.350 -0.001 0.000 0.265 215 T C 1.825 176.491 174.700 -0.057 0.000 1.038 215 T CA 1.059 63.132 62.100 -0.044 0.000 1.144 215 T CB -0.891 67.914 68.868 -0.106 0.000 0.866 215 T HN 0.269 nan 8.240 nan 0.000 0.434 216 L N 0.475 121.640 121.223 -0.096 0.000 2.021 216 L HA -0.104 4.235 4.340 -0.001 0.000 0.215 216 L C 2.867 179.699 176.870 -0.063 0.000 1.074 216 L CA 1.747 56.538 54.840 -0.082 0.000 0.760 216 L CB -0.749 41.259 42.059 -0.085 0.000 0.889 216 L HN 0.285 nan 8.230 nan 0.000 0.433 217 I N -0.777 119.767 120.570 -0.044 0.000 2.142 217 I HA -0.326 3.843 4.170 -0.001 0.000 0.240 217 I C 2.654 178.749 176.117 -0.037 0.000 1.078 217 I CA 1.487 62.767 61.300 -0.032 0.000 1.343 217 I CB -0.301 37.698 38.000 -0.002 0.000 1.046 217 I HN 0.237 nan 8.210 nan 0.000 0.405 218 M N -0.117 119.487 119.600 0.007 0.000 2.192 218 M HA -0.308 4.171 4.480 -0.001 0.000 0.259 218 M C 2.344 178.571 176.300 -0.122 0.000 1.071 218 M CA 1.856 57.176 55.300 0.035 0.000 1.082 218 M CB -0.512 32.203 32.600 0.192 0.000 1.373 218 M HN 0.292 nan 8.290 nan 0.000 0.408 219 Q N 0.479 120.220 119.800 -0.098 0.000 2.016 219 Q HA -0.116 4.224 4.340 -0.001 0.000 0.200 219 Q C 2.070 177.953 176.000 -0.196 0.000 0.978 219 Q CA 1.381 57.099 55.803 -0.141 0.000 0.833 219 Q CB -0.075 28.605 28.738 -0.096 0.000 0.895 219 Q HN 0.513 nan 8.270 nan 0.000 0.427 220 L N 0.237 121.363 121.223 -0.163 0.000 2.042 220 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 220 L C 2.380 179.088 176.870 -0.269 0.000 1.076 220 L CA 0.964 55.688 54.840 -0.194 0.000 0.749 220 L CB -0.463 41.513 42.059 -0.138 0.000 0.893 220 L HN 0.338 nan 8.230 nan 0.000 0.432 221 L N -0.445 120.641 121.223 -0.229 0.000 2.043 221 L HA -0.289 4.051 4.340 -0.001 0.000 0.212 221 L C 2.882 179.505 176.870 -0.412 0.000 1.075 221 L CA 1.551 56.239 54.840 -0.254 0.000 0.752 221 L CB -0.402 41.574 42.059 -0.139 0.000 0.891 221 L HN 0.286 nan 8.230 nan 0.000 0.432 222 R N -0.224 119.969 120.500 -0.512 0.000 2.075 222 R HA -0.135 4.204 4.340 -0.001 0.000 0.226 222 R C 1.891 177.947 176.300 -0.406 0.000 1.114 222 R CA 1.445 57.201 56.100 -0.573 0.000 0.972 222 R CB -0.123 29.784 30.300 -0.655 0.000 0.869 222 R HN 0.325 nan 8.270 nan 0.000 0.437 223 D N 0.702 120.889 120.400 -0.354 0.000 2.158 223 D HA -0.201 4.438 4.640 -0.001 0.000 0.197 223 D C 1.420 177.452 176.300 -0.446 0.000 0.995 223 D CA 1.022 54.831 54.000 -0.318 0.000 0.846 223 D CB -0.381 40.261 40.800 -0.263 0.000 0.941 223 D HN 0.302 nan 8.370 nan 0.000 0.456 224 N N 0.778 119.098 118.700 -0.633 0.000 2.039 224 N HA -0.098 4.641 4.740 -0.001 0.000 0.193 224 N C 2.272 177.144 175.510 -1.063 0.000 1.044 224 N CA 0.536 52.880 53.050 -1.177 0.000 0.847 224 N CB -0.532 36.989 38.487 -1.610 0.000 1.030 224 N HN 0.215 nan 8.380 nan 0.000 0.422 225 L N 0.952 121.826 121.223 -0.583 0.000 2.021 225 L HA -0.247 4.092 4.340 -0.001 0.000 0.215 225 L C 2.373 179.190 176.870 -0.089 0.000 1.074 225 L CA 1.374 56.149 54.840 -0.109 0.000 0.760 225 L CB -1.015 40.992 42.059 -0.086 0.000 0.889 225 L HN 0.214 nan 8.230 nan 0.000 0.433 226 T N 0.096 114.541 114.554 -0.182 0.000 2.529 226 T HA -0.210 4.139 4.350 -0.001 0.000 0.261 226 T C 1.647 176.291 174.700 -0.094 0.000 1.110 226 T CA 1.447 63.476 62.100 -0.119 0.000 1.192 226 T CB -0.371 68.411 68.868 -0.143 0.000 0.864 226 T HN 0.063 nan 8.240 nan 0.000 0.407 227 L N -0.380 120.742 121.223 -0.168 0.000 2.633 227 L HA 0.090 4.430 4.340 -0.001 0.000 0.235 227 L C 0.988 177.825 176.870 -0.055 0.000 1.163 227 L CA 0.457 55.223 54.840 -0.123 0.000 0.859 227 L CB -0.749 41.209 42.059 -0.169 0.000 0.973 227 L HN 0.284 nan 8.230 nan 0.000 0.451 228 W N 0.096 121.285 121.300 -0.186 0.000 1.716 228 W HA 0.551 5.206 4.660 -0.007 0.000 0.389 228 W C 0.815 177.304 176.519 -0.050 0.000 1.745 228 W CA 0.125 57.311 57.345 -0.266 0.000 1.911 228 W CB -0.256 28.981 29.460 -0.373 0.000 1.416 228 W HN 0.034 nan 8.180 nan 0.000 0.750 229 T N 0.000 114.751 114.554 0.328 0.000 3.816 229 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 229 T CA 0.000 nan 62.100 nan 0.000 1.349 229 T CB 0.000 nan 68.868 nan 0.000 0.612 229 T HN 0.000 nan 8.240 nan 0.000 0.658