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 1h5q_1_L DATA FIRST_RESID 3 DATA SEQUENCE PGFTISFVNK TIIVTGGNRG IGLAFTRAVA AAGANVAVIY RSAADAVEVT DATA SEQUENCE EKVGKEFGVK TKAYQCDVSN TDIVTKTIQQ IDADLGPISG LIANAGVSVV DATA SEQUENCE KPATELTHED FAFVYDVNVF GVFNTCRAVA KLWLQKQQKG SIVVTSSMSS DATA SEQUENCE QIINQSSLNG SLTQVFYNSS KAACSNLVKG LAAEWASAGI RVNALSPGYV DATA SEQUENCE NTDQTAHMDK KIRDHQASNI PLNRFAQPEE MTGQAILLLS DHATYMTGGE DATA SEQUENCE YFIDGGQLIW 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.315 177.300 0.026 0.000 1.155 3 P CA 0.000 63.110 63.100 0.017 0.000 0.800 3 P CB 0.000 31.710 31.700 0.017 0.000 0.726 4 G N -0.116 108.707 108.800 0.037 0.000 2.355 4 G HA2 0.441 4.405 3.960 0.007 0.000 0.296 4 G HA3 0.441 4.405 3.960 0.007 0.000 0.296 4 G C -2.303 172.652 174.900 0.092 0.000 1.507 4 G CA -0.838 44.299 45.100 0.063 0.000 0.823 4 G HN 0.512 nan 8.290 nan 0.000 0.569 5 F N 1.807 121.727 119.950 -0.050 0.000 2.405 5 F HA 0.742 5.272 4.527 0.006 0.000 0.355 5 F C 0.029 175.790 175.800 -0.064 0.000 1.121 5 F CA -0.117 57.833 58.000 -0.083 0.000 1.112 5 F CB 1.678 40.594 39.000 -0.140 0.000 1.126 5 F HN 0.420 nan 8.300 nan 0.000 0.481 6 T N 7.561 121.800 114.554 -0.525 0.000 2.876 6 T HA 0.594 4.948 4.350 0.007 0.000 0.289 6 T C -0.651 173.791 174.700 -0.431 0.000 1.014 6 T CA -0.531 61.351 62.100 -0.363 0.000 0.986 6 T CB 1.552 70.308 68.868 -0.187 0.000 1.021 6 T HN 0.461 nan 8.240 nan 0.000 0.458 7 I N 2.253 122.612 120.570 -0.352 0.000 2.476 7 I HA 0.385 4.559 4.170 0.007 0.000 0.281 7 I C -0.185 175.630 176.117 -0.503 0.000 1.040 7 I CA -0.542 60.513 61.300 -0.409 0.000 1.094 7 I CB 1.694 39.478 38.000 -0.360 0.000 1.219 7 I HN 0.508 nan 8.210 nan 0.000 0.450 8 S N 5.050 120.469 115.700 -0.469 0.000 2.475 8 S HA 0.567 5.041 4.470 0.007 0.000 0.298 8 S C -0.182 174.162 174.600 -0.426 0.000 1.119 8 S CA -0.326 57.646 58.200 -0.380 0.000 1.085 8 S CB 0.665 63.754 63.200 -0.185 0.000 1.028 8 S HN 0.414 nan 8.310 nan 0.000 0.489 9 F N 3.267 123.199 119.950 -0.031 0.000 2.708 9 F HA 0.326 4.857 4.527 0.006 0.000 0.300 9 F C 0.435 176.224 175.800 -0.018 0.000 1.118 9 F CA -0.559 57.424 58.000 -0.028 0.000 1.307 9 F CB 0.037 39.023 39.000 -0.024 0.000 0.986 9 F HN 0.272 nan 8.300 nan 0.000 0.522 10 V N 2.386 122.359 119.914 0.098 0.000 2.617 10 V HA -0.075 4.049 4.120 0.007 0.000 0.304 10 V C 0.851 176.983 176.094 0.063 0.000 1.040 10 V CA 0.267 62.608 62.300 0.069 0.000 1.149 10 V CB -0.204 31.636 31.823 0.028 0.000 0.914 10 V HN 0.620 nan 8.190 nan 0.000 0.487 11 N N 2.288 121.024 118.700 0.059 0.000 2.782 11 N HA -0.173 4.571 4.740 0.007 0.000 0.251 11 N C -0.141 175.400 175.510 0.051 0.000 1.101 11 N CA 1.170 54.248 53.050 0.046 0.000 0.764 11 N CB -0.670 37.834 38.487 0.029 0.000 1.122 11 N HN 0.796 nan 8.380 nan 0.000 0.561 12 K N -0.055 120.390 120.400 0.076 0.000 2.328 12 K HA 0.537 4.861 4.320 0.007 0.000 0.246 12 K C -0.354 176.268 176.600 0.037 0.000 0.955 12 K CA -0.456 55.873 56.287 0.071 0.000 0.817 12 K CB 1.822 34.401 32.500 0.132 0.000 1.208 12 K HN -0.169 nan 8.250 nan 0.000 0.432 13 T N 2.309 116.870 114.554 0.012 0.000 2.807 13 T HA 0.469 4.823 4.350 0.007 0.000 0.279 13 T C -0.559 174.105 174.700 -0.060 0.000 0.993 13 T CA -0.644 61.448 62.100 -0.014 0.000 0.970 13 T CB 0.571 69.444 68.868 0.009 0.000 0.950 13 T HN 0.242 nan 8.240 nan 0.000 0.441 14 I N 3.886 124.390 120.570 -0.111 0.000 2.433 14 I HA 0.465 4.639 4.170 0.007 0.000 0.292 14 I C -0.004 176.055 176.117 -0.096 0.000 1.001 14 I CA -0.976 60.233 61.300 -0.153 0.000 1.119 14 I CB 1.680 39.504 38.000 -0.294 0.000 1.289 14 I HN 0.586 nan 8.210 nan 0.000 0.438 15 I N 5.922 126.436 120.570 -0.094 0.000 2.353 15 I HA 0.377 4.551 4.170 0.007 0.000 0.293 15 I C -0.362 175.708 176.117 -0.079 0.000 0.992 15 I CA -0.723 60.524 61.300 -0.088 0.000 1.268 15 I CB 1.703 39.621 38.000 -0.137 0.000 1.387 15 I HN 0.143 nan 8.210 nan 0.000 0.478 16 V N 4.441 124.336 119.914 -0.031 0.000 2.409 16 V HA 0.253 4.377 4.120 0.007 0.000 0.290 16 V C 0.232 176.343 176.094 0.028 0.000 1.017 16 V CA -0.717 61.580 62.300 -0.006 0.000 0.841 16 V CB 1.649 33.499 31.823 0.045 0.000 1.003 16 V HN 0.853 nan 8.190 nan 0.000 0.426 17 T N 0.751 115.309 114.554 0.006 0.000 2.869 17 T HA 0.532 4.886 4.350 0.007 0.000 0.295 17 T C 1.103 175.845 174.700 0.069 0.000 0.987 17 T CA 0.438 62.552 62.100 0.024 0.000 1.109 17 T CB 1.309 70.165 68.868 -0.020 0.000 0.932 17 T HN 1.954 nan 8.240 nan 0.000 0.518 18 G N 1.789 110.645 108.800 0.093 0.000 2.249 18 G HA2 -0.157 3.807 3.960 0.007 0.000 0.273 18 G HA3 -0.157 3.807 3.960 0.007 0.000 0.273 18 G C 0.800 175.773 174.900 0.123 0.000 1.036 18 G CA 0.039 45.206 45.100 0.112 0.000 0.824 18 G HN 1.469 nan 8.290 nan 0.000 0.504 19 G N 0.098 108.975 108.800 0.128 0.000 3.088 19 G HA2 0.167 4.131 3.960 0.007 0.000 0.212 19 G HA3 0.167 4.131 3.960 0.007 0.000 0.212 19 G C 1.255 176.212 174.900 0.094 0.000 1.173 19 G CA 0.855 46.027 45.100 0.121 0.000 0.779 19 G HN 0.768 nan 8.290 nan 0.000 0.540 20 N N 0.550 119.300 118.700 0.084 0.000 2.325 20 N HA 0.045 4.789 4.740 0.007 0.000 0.182 20 N C 0.788 176.315 175.510 0.028 0.000 1.088 20 N CA -0.145 52.926 53.050 0.035 0.000 0.879 20 N CB 0.434 38.910 38.487 -0.019 0.000 0.983 20 N HN 0.568 nan 8.380 nan 0.000 0.471 21 R N -2.331 118.196 120.500 0.046 0.000 2.747 21 R HA 0.521 4.865 4.340 0.007 0.000 0.272 21 R C 0.240 176.561 176.300 0.036 0.000 1.032 21 R CA -0.324 55.798 56.100 0.037 0.000 0.896 21 R CB 0.281 30.604 30.300 0.039 0.000 1.253 21 R HN -0.071 nan 8.270 nan 0.000 0.461 22 G N 0.943 109.759 108.800 0.026 0.000 2.564 22 G HA2 -0.339 3.625 3.960 0.007 0.000 0.273 22 G HA3 -0.339 3.625 3.960 0.007 0.000 0.273 22 G C 0.781 175.660 174.900 -0.035 0.000 1.242 22 G CA 0.390 45.498 45.100 0.012 0.000 0.951 22 G HN 0.651 nan 8.290 nan 0.000 0.564 23 I N 1.733 122.267 120.570 -0.061 0.000 2.286 23 I HA -0.082 4.092 4.170 0.007 0.000 0.248 23 I C 3.077 179.038 176.117 -0.261 0.000 1.115 23 I CA 1.767 62.939 61.300 -0.213 0.000 1.392 23 I CB -0.838 37.047 38.000 -0.191 0.000 1.065 23 I HN 0.657 nan 8.210 nan 0.000 0.418 24 G N 1.370 110.169 108.800 -0.002 0.000 2.440 24 G HA2 -0.278 3.686 3.960 0.007 0.000 0.218 24 G HA3 -0.278 3.686 3.960 0.007 0.000 0.218 24 G C 1.656 176.615 174.900 0.099 0.000 1.154 24 G CA 0.665 45.859 45.100 0.156 0.000 0.767 24 G HN 0.282 nan 8.290 nan 0.000 0.552 25 L N 1.298 122.540 121.223 0.033 0.000 2.141 25 L HA 0.214 4.559 4.340 0.007 0.000 0.209 25 L C 2.996 179.869 176.870 0.005 0.000 1.094 25 L CA 1.929 56.789 54.840 0.034 0.000 0.763 25 L CB -0.656 41.419 42.059 0.028 0.000 0.908 25 L HN 0.228 nan 8.230 nan 0.000 0.437 26 A N -0.850 121.920 122.820 -0.083 0.000 1.902 26 A HA -0.195 4.129 4.320 0.007 0.000 0.217 26 A C 2.195 179.733 177.584 -0.077 0.000 1.181 26 A CA 1.872 53.834 52.037 -0.124 0.000 0.623 26 A CB -1.080 17.774 19.000 -0.242 0.000 0.818 26 A HN 0.496 nan 8.150 nan 0.000 0.443 27 F N 0.225 120.175 119.950 0.000 0.000 2.102 27 F HA -0.176 4.355 4.527 0.008 0.000 0.298 27 F C 2.856 178.629 175.800 -0.046 0.000 1.105 27 F CA 1.427 59.417 58.000 -0.018 0.000 1.239 27 F CB -0.686 38.305 39.000 -0.016 0.000 0.991 27 F HN 0.139 nan 8.300 nan 0.000 0.474 28 T N 0.005 114.653 114.554 0.157 0.000 2.635 28 T HA -0.229 4.125 4.350 0.007 0.000 0.267 28 T C 1.937 176.616 174.700 -0.035 0.000 1.040 28 T CA 1.550 63.683 62.100 0.055 0.000 1.156 28 T CB -0.330 68.577 68.868 0.066 0.000 0.863 28 T HN 0.201 nan 8.240 nan 0.000 0.430 29 R N 0.726 121.200 120.500 -0.044 0.000 2.081 29 R HA 0.048 4.392 4.340 0.007 0.000 0.235 29 R C 2.804 178.886 176.300 -0.362 0.000 1.131 29 R CA 1.233 57.213 56.100 -0.200 0.000 0.960 29 R CB -0.431 29.868 30.300 -0.001 0.000 0.856 29 R HN 0.365 nan 8.270 nan 0.000 0.436 30 A N 0.975 123.720 122.820 -0.125 0.000 1.873 30 A HA -0.128 4.196 4.320 0.007 0.000 0.215 30 A C 2.373 179.932 177.584 -0.042 0.000 1.186 30 A CA 1.713 53.712 52.037 -0.064 0.000 0.616 30 A CB -0.699 18.340 19.000 0.065 0.000 0.823 30 A HN 0.248 nan 8.150 nan 0.000 0.442 31 V N -2.349 117.558 119.914 -0.011 0.000 2.515 31 V HA -0.016 4.108 4.120 0.007 0.000 0.250 31 V C 2.513 178.596 176.094 -0.018 0.000 1.058 31 V CA 1.711 64.026 62.300 0.026 0.000 1.064 31 V CB -1.492 30.235 31.823 -0.160 0.000 0.675 31 V HN 0.497 nan 8.190 nan 0.000 0.461 32 A N 1.001 123.715 122.820 -0.178 0.000 1.902 32 A HA 0.046 4.370 4.320 0.007 0.000 0.217 32 A C 2.506 179.910 177.584 -0.300 0.000 1.181 32 A CA 2.375 54.274 52.037 -0.230 0.000 0.623 32 A CB -1.142 17.660 19.000 -0.330 0.000 0.818 32 A HN 0.986 nan 8.150 nan 0.000 0.443 33 A N -0.395 122.076 122.820 -0.582 0.000 2.019 33 A HA 0.211 4.535 4.320 0.007 0.000 0.219 33 A C 2.182 179.755 177.584 -0.019 0.000 1.164 33 A CA 1.751 53.609 52.037 -0.298 0.000 0.644 33 A CB -0.696 18.147 19.000 -0.263 0.000 0.805 33 A HN 1.119 nan 8.150 nan 0.000 0.449 34 A N -1.937 120.896 122.820 0.021 0.000 2.278 34 A HA 0.432 4.756 4.320 0.007 0.000 0.212 34 A C 1.659 179.310 177.584 0.112 0.000 1.213 34 A CA 1.109 53.195 52.037 0.081 0.000 0.840 34 A CB -0.878 18.215 19.000 0.155 0.000 0.866 34 A HN 1.817 nan 8.150 nan 0.000 0.489 35 G N -2.136 106.730 108.800 0.110 0.000 2.176 35 G HA2 0.105 4.069 3.960 0.007 0.000 0.232 35 G HA3 0.105 4.069 3.960 0.007 0.000 0.232 35 G C 0.430 175.414 174.900 0.140 0.000 0.986 35 G CA 0.116 45.284 45.100 0.113 0.000 0.643 35 G HN 1.559 nan 8.290 nan 0.000 0.522 36 A N 0.220 123.141 122.820 0.168 0.000 2.388 36 A HA 0.611 4.935 4.320 0.007 0.000 0.257 36 A C 0.467 178.076 177.584 0.042 0.000 1.095 36 A CA -0.198 51.898 52.037 0.098 0.000 0.791 36 A CB 0.276 19.244 19.000 -0.054 0.000 1.029 36 A HN 0.341 nan 8.150 nan 0.000 0.489 37 N N 0.385 119.107 118.700 0.037 0.000 2.530 37 N HA 0.421 5.165 4.740 0.007 0.000 0.273 37 N C -0.816 174.703 175.510 0.014 0.000 1.173 37 N CA -0.012 53.060 53.050 0.037 0.000 0.967 37 N CB 1.465 39.979 38.487 0.044 0.000 1.109 37 N HN 0.320 nan 8.380 nan 0.000 0.453 38 V N 0.473 120.407 119.914 0.033 0.000 2.531 38 V HA 0.594 4.718 4.120 0.007 0.000 0.301 38 V C -0.159 175.985 176.094 0.083 0.000 1.034 38 V CA -1.167 61.150 62.300 0.029 0.000 0.865 38 V CB 1.551 33.385 31.823 0.019 0.000 0.995 38 V HN 0.737 nan 8.190 nan 0.000 0.424 39 A N 4.417 127.288 122.820 0.085 0.000 2.253 39 A HA 0.750 5.074 4.320 0.007 0.000 0.316 39 A C -0.490 177.191 177.584 0.160 0.000 1.327 39 A CA -0.432 51.716 52.037 0.184 0.000 0.917 39 A CB 0.775 19.808 19.000 0.055 0.000 1.162 39 A HN 0.722 nan 8.150 nan 0.000 0.535 40 V N 5.153 125.211 119.914 0.240 0.000 2.350 40 V HA 0.259 4.383 4.120 0.007 0.000 0.276 40 V C 0.089 176.362 176.094 0.298 0.000 1.028 40 V CA -0.082 62.341 62.300 0.205 0.000 0.860 40 V CB 0.870 32.788 31.823 0.159 0.000 0.990 40 V HN 0.768 nan 8.190 nan 0.000 0.453 41 I N 6.620 127.312 120.570 0.203 0.000 2.353 41 I HA 0.485 4.659 4.170 0.007 0.000 0.293 41 I C -0.325 175.923 176.117 0.218 0.000 0.992 41 I CA -0.349 61.055 61.300 0.173 0.000 1.268 41 I CB 1.004 39.023 38.000 0.033 0.000 1.387 41 I HN 0.760 nan 8.210 nan 0.000 0.478 42 Y N 4.513 124.851 120.300 0.063 0.000 2.669 42 Y HA 0.599 5.153 4.550 0.007 0.000 0.335 42 Y C 0.357 176.281 175.900 0.040 0.000 1.116 42 Y CA -1.123 57.006 58.100 0.047 0.000 1.081 42 Y CB 1.172 39.660 38.460 0.047 0.000 1.297 42 Y HN 0.393 nan 8.280 nan 0.000 0.484 43 R N 0.131 120.680 120.500 0.082 0.000 2.102 43 R HA 0.167 4.511 4.340 0.007 0.000 0.208 43 R C 0.266 176.592 176.300 0.043 0.000 1.131 43 R CA 1.339 57.427 56.100 -0.021 0.000 1.054 43 R CB 0.125 30.446 30.300 0.035 0.000 0.954 43 R HN 0.927 nan 8.270 nan 0.000 0.465 44 S N -1.470 114.371 115.700 0.236 0.000 2.822 44 S HA 0.346 4.820 4.470 0.007 0.000 0.251 44 S C -0.177 174.561 174.600 0.230 0.000 0.946 44 S CA -0.195 58.141 58.200 0.227 0.000 1.377 44 S CB 0.587 63.863 63.200 0.127 0.000 1.230 44 S HN 0.353 nan 8.310 nan 0.000 0.671 45 A N 1.781 124.745 122.820 0.239 0.000 2.546 45 A HA 0.723 5.047 4.320 0.007 0.000 0.243 45 A C 1.594 179.196 177.584 0.030 0.000 1.063 45 A CA 0.307 52.399 52.037 0.091 0.000 0.757 45 A CB -0.157 18.861 19.000 0.031 0.000 0.991 45 A HN 1.109 nan 8.150 nan 0.000 0.503 46 A N 2.234 125.068 122.820 0.024 0.000 1.972 46 A HA -0.114 4.210 4.320 0.007 0.000 0.219 46 A C 1.331 178.888 177.584 -0.044 0.000 1.169 46 A CA 1.838 53.879 52.037 0.007 0.000 0.635 46 A CB -0.287 18.722 19.000 0.015 0.000 0.810 46 A HN 0.890 nan 8.150 nan 0.000 0.446 47 D N -1.260 119.097 120.400 -0.072 0.000 2.424 47 D HA 0.431 5.075 4.640 0.007 0.000 0.220 47 D C 1.224 177.423 176.300 -0.169 0.000 1.150 47 D CA 0.570 54.515 54.000 -0.093 0.000 0.831 47 D CB -0.267 40.502 40.800 -0.051 0.000 0.981 47 D HN 0.248 nan 8.370 nan 0.000 0.500 48 A N 0.614 123.239 122.820 -0.324 0.000 1.908 48 A HA -0.117 4.207 4.320 0.007 0.000 0.218 48 A C 2.247 179.591 177.584 -0.400 0.000 1.181 48 A CA 1.557 53.287 52.037 -0.512 0.000 0.627 48 A CB -0.745 17.490 19.000 -1.275 0.000 0.818 48 A HN 0.182 nan 8.150 nan 0.000 0.445 49 V N 0.202 119.904 119.914 -0.352 0.000 2.295 49 V HA -0.291 3.833 4.120 0.007 0.000 0.246 49 V C 2.398 178.428 176.094 -0.107 0.000 1.049 49 V CA 2.361 64.554 62.300 -0.179 0.000 1.024 49 V CB -1.016 30.744 31.823 -0.105 0.000 0.648 49 V HN 0.680 nan 8.190 nan 0.000 0.447 50 E N 0.118 120.262 120.200 -0.094 0.000 2.031 50 E HA -0.187 4.167 4.350 0.007 0.000 0.193 50 E C 2.251 178.824 176.600 -0.044 0.000 0.994 50 E CA 1.593 57.960 56.400 -0.056 0.000 0.800 50 E CB -0.398 29.275 29.700 -0.046 0.000 0.752 50 E HN 0.428 nan 8.360 nan 0.000 0.447 51 V N 1.368 121.248 119.914 -0.056 0.000 2.287 51 V HA -0.285 3.839 4.120 0.007 0.000 0.248 51 V C 2.341 178.430 176.094 -0.008 0.000 1.053 51 V CA 2.280 64.563 62.300 -0.028 0.000 1.027 51 V CB -0.801 31.000 31.823 -0.036 0.000 0.646 51 V HN 0.359 nan 8.190 nan 0.000 0.447 52 T N -0.439 114.097 114.554 -0.029 0.000 2.746 52 T HA -0.193 4.161 4.350 0.007 0.000 0.267 52 T C 1.792 176.502 174.700 0.017 0.000 1.039 52 T CA 1.673 63.774 62.100 0.002 0.000 1.142 52 T CB -0.248 68.610 68.868 -0.015 0.000 0.866 52 T HN 0.624 nan 8.240 nan 0.000 0.444 53 E N 0.982 121.179 120.200 -0.004 0.000 2.110 53 E HA -0.106 4.248 4.350 0.007 0.000 0.193 53 E C 2.287 178.898 176.600 0.017 0.000 0.988 53 E CA 0.879 57.282 56.400 0.004 0.000 0.804 53 E CB -0.093 29.600 29.700 -0.012 0.000 0.745 53 E HN 0.449 nan 8.360 nan 0.000 0.458 54 K N 0.541 120.949 120.400 0.014 0.000 2.147 54 K HA -0.096 4.228 4.320 0.007 0.000 0.205 54 K C 2.139 178.765 176.600 0.044 0.000 1.049 54 K CA 0.828 57.124 56.287 0.014 0.000 0.936 54 K CB 0.026 32.528 32.500 0.004 0.000 0.722 54 K HN -0.027 nan 8.250 nan 0.000 0.446 55 V N 0.720 120.691 119.914 0.094 0.000 2.358 55 V HA -0.169 3.955 4.120 0.007 0.000 0.246 55 V C 2.359 178.596 176.094 0.238 0.000 1.047 55 V CA 2.194 64.621 62.300 0.213 0.000 1.035 55 V CB -0.861 31.084 31.823 0.204 0.000 0.658 55 V HN 0.487 nan 8.190 nan 0.000 0.452 56 G N -0.230 108.654 108.800 0.139 0.000 2.440 56 G HA2 -0.253 3.711 3.960 0.007 0.000 0.218 56 G HA3 -0.253 3.711 3.960 0.007 0.000 0.218 56 G C 1.681 176.637 174.900 0.092 0.000 1.154 56 G CA 0.917 46.089 45.100 0.120 0.000 0.767 56 G HN 0.482 nan 8.290 nan 0.000 0.552 57 K N 0.033 120.461 120.400 0.047 0.000 2.062 57 K HA 0.006 4.330 4.320 0.007 0.000 0.205 57 K C 2.354 178.929 176.600 -0.041 0.000 1.051 57 K CA 1.060 57.351 56.287 0.006 0.000 0.941 57 K CB -0.131 32.364 32.500 -0.010 0.000 0.719 57 K HN 0.429 nan 8.250 nan 0.000 0.440 58 E N 0.248 120.389 120.200 -0.099 0.000 2.077 58 E HA -0.170 4.184 4.350 0.007 0.000 0.193 58 E C 1.039 177.371 176.600 -0.446 0.000 0.989 58 E CA 1.263 57.467 56.400 -0.328 0.000 0.800 58 E CB 0.054 29.446 29.700 -0.513 0.000 0.746 58 E HN 0.268 nan 8.360 nan 0.000 0.452 59 F N -0.650 119.315 119.950 0.024 0.000 2.695 59 F HA 0.326 4.857 4.527 0.007 0.000 0.303 59 F C 1.183 177.001 175.800 0.029 0.000 1.091 59 F CA 0.249 58.267 58.000 0.030 0.000 1.300 59 F CB 1.144 40.167 39.000 0.040 0.000 1.071 59 F HN 0.125 nan 8.300 nan 0.000 0.578 60 G N 1.958 110.838 108.800 0.134 0.000 2.314 60 G HA2 -0.134 3.830 3.960 0.007 0.000 0.292 60 G HA3 -0.134 3.830 3.960 0.007 0.000 0.292 60 G C -0.224 174.740 174.900 0.107 0.000 1.059 60 G CA 0.336 45.493 45.100 0.094 0.000 0.982 60 G HN 0.527 nan 8.290 nan 0.000 0.505 61 V N -4.561 115.426 119.914 0.122 0.000 3.141 61 V HA 0.871 4.995 4.120 0.007 0.000 0.312 61 V C 0.105 176.248 176.094 0.082 0.000 1.157 61 V CA -2.023 60.337 62.300 0.100 0.000 1.041 61 V CB 1.705 33.594 31.823 0.109 0.000 1.071 61 V HN 0.279 nan 8.190 nan 0.000 0.441 62 K N 1.790 122.230 120.400 0.067 0.000 2.234 62 K HA 0.655 4.979 4.320 0.007 0.000 0.282 62 K C -0.137 176.501 176.600 0.064 0.000 1.039 62 K CA 0.067 56.389 56.287 0.058 0.000 0.928 62 K CB 1.317 33.848 32.500 0.052 0.000 1.039 62 K HN 1.082 nan 8.250 nan 0.000 0.470 63 T N -0.221 114.368 114.554 0.059 0.000 2.903 63 T HA 0.557 4.911 4.350 0.007 0.000 0.299 63 T C -1.075 173.651 174.700 0.044 0.000 1.093 63 T CA -1.071 61.068 62.100 0.065 0.000 1.002 63 T CB 1.908 70.815 68.868 0.065 0.000 1.127 63 T HN 0.549 nan 8.240 nan 0.000 0.488 64 K N 0.551 120.986 120.400 0.058 0.000 2.542 64 K HA 0.698 5.022 4.320 0.007 0.000 0.259 64 K C -1.543 175.022 176.600 -0.059 0.000 0.932 64 K CA -0.818 55.434 56.287 -0.059 0.000 0.820 64 K CB 2.203 34.629 32.500 -0.125 0.000 1.345 64 K HN 1.019 nan 8.250 nan 0.000 0.432 65 A N 2.990 125.714 122.820 -0.160 0.000 2.305 65 A HA 0.648 4.972 4.320 0.007 0.000 0.322 65 A C -1.695 175.822 177.584 -0.111 0.000 1.187 65 A CA -0.412 51.644 52.037 0.031 0.000 0.825 65 A CB 0.312 19.345 19.000 0.056 0.000 1.164 65 A HN 0.594 nan 8.150 nan 0.000 0.498 66 Y N 0.569 121.002 120.300 0.220 0.000 2.326 66 Y HA 0.385 4.940 4.550 0.007 0.000 0.329 66 Y C 0.304 176.075 175.900 -0.214 0.000 0.973 66 Y CA -0.436 57.692 58.100 0.047 0.000 1.162 66 Y CB 1.878 40.331 38.460 -0.011 0.000 1.147 66 Y HN 0.776 nan 8.280 nan 0.000 0.456 67 Q N 3.229 122.842 119.800 -0.312 0.000 2.296 67 Q HA 0.448 4.793 4.340 0.007 0.000 0.263 67 Q C -1.134 174.676 176.000 -0.316 0.000 1.026 67 Q CA 0.016 55.357 55.803 -0.770 0.000 0.912 67 Q CB 0.498 28.918 28.738 -0.529 0.000 1.198 67 Q HN 0.814 nan 8.270 nan 0.000 0.407 68 C N 5.319 124.444 119.300 -0.292 0.000 2.887 68 C HA 0.208 4.672 4.460 0.007 0.000 0.379 68 C C -1.102 173.821 174.990 -0.112 0.000 1.064 68 C CA -0.950 57.984 59.018 -0.140 0.000 1.282 68 C CB 0.828 28.512 27.740 -0.095 0.000 1.749 68 C HN 0.942 nan 8.230 nan 0.000 0.489 69 D N 3.585 123.938 120.400 -0.079 0.000 2.342 69 D HA 0.079 4.723 4.640 0.007 0.000 0.260 69 D C 1.512 177.795 176.300 -0.028 0.000 1.278 69 D CA 0.364 54.337 54.000 -0.045 0.000 0.910 69 D CB 1.331 42.118 40.800 -0.021 0.000 1.079 69 D HN 0.754 nan 8.370 nan 0.000 0.496 70 V N 2.275 122.167 119.914 -0.036 0.000 3.026 70 V HA -0.176 3.948 4.120 0.007 0.000 0.265 70 V C 1.728 177.830 176.094 0.013 0.000 1.121 70 V CA 1.757 64.032 62.300 -0.042 0.000 1.142 70 V CB -1.084 30.701 31.823 -0.065 0.000 0.730 70 V HN 0.533 nan 8.190 nan 0.000 0.503 71 S N -0.388 115.356 115.700 0.073 0.000 2.603 71 S HA 0.055 4.529 4.470 0.007 0.000 0.220 71 S C 0.902 175.669 174.600 0.278 0.000 0.967 71 S CA 0.190 58.526 58.200 0.227 0.000 0.920 71 S CB -0.717 62.568 63.200 0.141 0.000 0.773 71 S HN 0.710 nan 8.310 nan 0.000 0.529 72 N N 1.243 120.034 118.700 0.152 0.000 2.437 72 N HA 0.228 4.972 4.740 0.007 0.000 0.259 72 N C 0.420 176.008 175.510 0.129 0.000 0.983 72 N CA 0.049 53.176 53.050 0.129 0.000 0.937 72 N CB 1.654 40.173 38.487 0.053 0.000 1.122 72 N HN 0.073 nan 8.380 nan 0.000 0.499 73 T N 2.443 117.111 114.554 0.189 0.000 2.622 73 T HA -0.138 4.216 4.350 0.007 0.000 0.266 73 T C 0.690 175.416 174.700 0.043 0.000 1.047 73 T CA 1.404 63.590 62.100 0.144 0.000 1.159 73 T CB -0.085 68.900 68.868 0.194 0.000 0.863 73 T HN 0.541 nan 8.240 nan 0.000 0.422 74 D N 0.732 121.153 120.400 0.036 0.000 2.144 74 D HA 0.023 4.667 4.640 0.007 0.000 0.200 74 D C 2.065 178.356 176.300 -0.015 0.000 0.978 74 D CA 0.605 54.608 54.000 0.005 0.000 0.833 74 D CB -0.395 40.410 40.800 0.009 0.000 0.961 74 D HN 0.386 nan 8.370 nan 0.000 0.470 75 I N 0.230 120.794 120.570 -0.010 0.000 2.286 75 I HA -0.209 3.965 4.170 0.007 0.000 0.248 75 I C 2.325 178.410 176.117 -0.054 0.000 1.115 75 I CA 0.529 61.813 61.300 -0.026 0.000 1.392 75 I CB -0.128 37.859 38.000 -0.021 0.000 1.065 75 I HN -0.103 nan 8.210 nan 0.000 0.418 76 V N 0.433 120.310 119.914 -0.061 0.000 2.307 76 V HA -0.264 3.860 4.120 0.007 0.000 0.245 76 V C 2.526 178.541 176.094 -0.132 0.000 1.045 76 V CA 2.416 64.651 62.300 -0.108 0.000 1.024 76 V CB -0.811 30.937 31.823 -0.124 0.000 0.651 76 V HN 0.445 nan 8.190 nan 0.000 0.449 77 T N -0.199 114.291 114.554 -0.108 0.000 2.684 77 T HA -0.236 4.118 4.350 0.007 0.000 0.267 77 T C 1.918 176.551 174.700 -0.111 0.000 1.036 77 T CA 1.711 63.741 62.100 -0.117 0.000 1.148 77 T CB -0.229 68.590 68.868 -0.081 0.000 0.863 77 T HN 0.483 nan 8.240 nan 0.000 0.436 78 K N 0.367 120.719 120.400 -0.081 0.000 2.097 78 K HA -0.039 4.285 4.320 0.007 0.000 0.205 78 K C 2.572 179.120 176.600 -0.087 0.000 1.050 78 K CA 1.337 57.584 56.287 -0.067 0.000 0.938 78 K CB -0.267 32.210 32.500 -0.038 0.000 0.718 78 K HN 0.231 nan 8.250 nan 0.000 0.442 79 T N 1.743 116.230 114.554 -0.111 0.000 2.777 79 T HA -0.060 4.294 4.350 0.007 0.000 0.266 79 T C 1.790 176.322 174.700 -0.280 0.000 1.040 79 T CA 0.828 62.827 62.100 -0.169 0.000 1.141 79 T CB -0.038 68.731 68.868 -0.166 0.000 0.868 79 T HN 0.036 nan 8.240 nan 0.000 0.444 80 I N 1.784 122.203 120.570 -0.251 0.000 2.286 80 I HA -0.134 4.040 4.170 0.007 0.000 0.248 80 I C 2.483 178.463 176.117 -0.229 0.000 1.115 80 I CA 1.360 62.492 61.300 -0.280 0.000 1.392 80 I CB -1.318 36.510 38.000 -0.286 0.000 1.065 80 I HN 0.395 nan 8.210 nan 0.000 0.418 81 Q N -0.084 119.613 119.800 -0.171 0.000 2.084 81 Q HA -0.273 4.071 4.340 0.007 0.000 0.202 81 Q C 2.237 178.179 176.000 -0.097 0.000 0.978 81 Q CA 1.564 57.294 55.803 -0.121 0.000 0.844 81 Q CB -0.195 28.489 28.738 -0.088 0.000 0.898 81 Q HN 0.404 nan 8.270 nan 0.000 0.426 82 Q N 1.017 120.759 119.800 -0.096 0.000 2.079 82 Q HA -0.105 4.239 4.340 0.007 0.000 0.200 82 Q C 1.793 177.760 176.000 -0.056 0.000 0.974 82 Q CA 1.373 57.159 55.803 -0.029 0.000 0.840 82 Q CB -0.158 28.612 28.738 0.053 0.000 0.898 82 Q HN 0.402 nan 8.270 nan 0.000 0.430 83 I N 0.419 120.833 120.570 -0.261 0.000 2.208 83 I HA -0.268 3.906 4.170 0.007 0.000 0.245 83 I C 1.905 177.958 176.117 -0.107 0.000 1.097 83 I CA 1.625 62.756 61.300 -0.282 0.000 1.363 83 I CB -0.335 37.385 38.000 -0.466 0.000 1.051 83 I HN 0.303 nan 8.210 nan 0.000 0.413 84 D N 0.802 121.134 120.400 -0.113 0.000 2.144 84 D HA -0.163 4.481 4.640 0.007 0.000 0.199 84 D C 2.149 178.435 176.300 -0.023 0.000 0.984 84 D CA 1.475 55.438 54.000 -0.063 0.000 0.834 84 D CB 0.096 40.849 40.800 -0.077 0.000 0.955 84 D HN 0.308 nan 8.370 nan 0.000 0.465 85 A N 0.377 123.186 122.820 -0.018 0.000 1.873 85 A HA -0.151 4.173 4.320 0.007 0.000 0.215 85 A C 1.919 179.520 177.584 0.029 0.000 1.186 85 A CA 1.841 53.882 52.037 0.006 0.000 0.616 85 A CB -0.526 18.480 19.000 0.010 0.000 0.823 85 A HN 0.204 nan 8.150 nan 0.000 0.442 86 D N -0.634 119.799 120.400 0.056 0.000 2.149 86 D HA 0.021 4.665 4.640 0.007 0.000 0.201 86 D C 1.243 177.585 176.300 0.069 0.000 0.972 86 D CA 1.084 55.133 54.000 0.082 0.000 0.835 86 D CB 0.011 40.909 40.800 0.163 0.000 0.966 86 D HN 0.435 nan 8.370 nan 0.000 0.476 87 L N -0.407 120.851 121.223 0.058 0.000 3.410 87 L HA 0.316 4.660 4.340 0.007 0.000 0.309 87 L C 1.071 177.958 176.870 0.028 0.000 1.254 87 L CA -0.433 54.437 54.840 0.048 0.000 1.048 87 L CB 1.290 43.389 42.059 0.067 0.000 1.442 87 L HN -0.154 nan 8.230 nan 0.000 0.615 88 G N 1.553 110.363 108.800 0.017 0.000 2.664 88 G HA2 0.318 4.282 3.960 0.007 0.000 0.242 88 G HA3 0.318 4.282 3.960 0.007 0.000 0.242 88 G C -2.194 172.721 174.900 0.025 0.000 1.225 88 G CA -0.372 44.738 45.100 0.017 0.000 0.849 88 G HN -0.081 nan 8.290 nan 0.000 0.581 89 P HA 0.310 nan 4.420 nan 0.000 0.277 89 P C -0.396 176.951 177.300 0.079 0.000 1.240 89 P CA -0.391 62.742 63.100 0.055 0.000 0.798 89 P CB 1.347 33.076 31.700 0.049 0.000 0.979 90 I N 1.323 121.980 120.570 0.145 0.000 2.371 90 I HA 0.044 4.218 4.170 0.007 0.000 0.290 90 I C 1.324 177.637 176.117 0.326 0.000 1.028 90 I CA 0.178 61.590 61.300 0.187 0.000 1.345 90 I CB 0.674 38.744 38.000 0.117 0.000 1.407 90 I HN 0.298 nan 8.210 nan 0.000 0.501 91 S N 3.487 119.287 115.700 0.168 0.000 2.497 91 S HA 0.306 4.780 4.470 0.007 0.000 0.218 91 S C 0.570 175.223 174.600 0.089 0.000 1.023 91 S CA 0.063 58.299 58.200 0.060 0.000 0.913 91 S CB 0.699 63.907 63.200 0.013 0.000 0.800 91 S HN 0.879 nan 8.310 nan 0.000 0.505 92 G N 0.807 109.712 108.800 0.176 0.000 2.646 92 G HA2 0.582 4.546 3.960 0.007 0.000 0.291 92 G HA3 0.582 4.546 3.960 0.007 0.000 0.291 92 G C -2.356 172.595 174.900 0.084 0.000 1.445 92 G CA -0.596 44.593 45.100 0.148 0.000 0.814 92 G HN 0.147 nan 8.290 nan 0.000 0.495 93 L N 0.400 121.656 121.223 0.056 0.000 2.436 93 L HA 0.789 5.133 4.340 0.007 0.000 0.268 93 L C -1.197 175.612 176.870 -0.102 0.000 0.974 93 L CA -0.820 53.984 54.840 -0.060 0.000 0.826 93 L CB 1.819 43.814 42.059 -0.106 0.000 1.291 93 L HN 0.482 nan 8.230 nan 0.000 0.406 94 I N 5.314 125.794 120.570 -0.150 0.000 2.405 94 I HA 0.482 4.656 4.170 0.007 0.000 0.280 94 I C 0.137 176.169 176.117 -0.141 0.000 1.027 94 I CA -0.645 60.527 61.300 -0.212 0.000 1.161 94 I CB 1.721 39.506 38.000 -0.358 0.000 1.300 94 I HN 0.832 nan 8.210 nan 0.000 0.463 95 A N 5.582 128.331 122.820 -0.117 0.000 2.666 95 A HA 0.168 4.492 4.320 0.007 0.000 0.312 95 A C 0.896 178.450 177.584 -0.051 0.000 1.471 95 A CA -0.238 51.749 52.037 -0.083 0.000 1.134 95 A CB -0.319 18.630 19.000 -0.085 0.000 1.129 95 A HN 0.832 nan 8.150 nan 0.000 0.539 96 N N 2.448 121.143 118.700 -0.008 0.000 2.348 96 N HA 0.045 4.789 4.740 0.007 0.000 0.183 96 N C 0.742 176.293 175.510 0.068 0.000 1.094 96 N CA 0.631 53.720 53.050 0.065 0.000 0.885 96 N CB 0.201 38.791 38.487 0.173 0.000 1.065 96 N HN 0.594 nan 8.380 nan 0.000 0.472 97 A N 0.670 123.513 122.820 0.038 0.000 2.567 97 A HA 0.468 4.792 4.320 0.007 0.000 0.240 97 A C 0.515 178.111 177.584 0.020 0.000 1.053 97 A CA 0.749 52.806 52.037 0.033 0.000 0.755 97 A CB -0.265 18.740 19.000 0.008 0.000 0.978 97 A HN 0.414 nan 8.150 nan 0.000 0.507 98 G N -0.116 108.708 108.800 0.039 0.000 2.673 98 G HA2 0.712 4.676 3.960 0.007 0.000 0.292 98 G HA3 0.712 4.676 3.960 0.007 0.000 0.292 98 G C -0.865 174.079 174.900 0.073 0.000 1.450 98 G CA 0.162 45.291 45.100 0.049 0.000 0.837 98 G HN 2.069 nan 8.290 nan 0.000 0.505 99 V N -2.400 117.568 119.914 0.090 0.000 3.181 99 V HA 0.978 5.102 4.120 0.007 0.000 0.308 99 V C -0.391 175.855 176.094 0.253 0.000 1.214 99 V CA -0.592 61.781 62.300 0.121 0.000 1.053 99 V CB 1.378 33.180 31.823 -0.035 0.000 1.069 99 V HN 1.386 nan 8.190 nan 0.000 0.441 100 S N -0.067 115.785 115.700 0.254 0.000 2.651 100 S HA 0.904 5.378 4.470 0.007 0.000 0.279 100 S C -1.599 173.174 174.600 0.288 0.000 1.148 100 S CA -0.389 57.962 58.200 0.252 0.000 0.837 100 S CB 2.059 65.205 63.200 -0.090 0.000 1.138 100 S HN 1.344 nan 8.310 nan 0.000 0.478 101 V N 2.533 122.598 119.914 0.252 0.000 2.569 101 V HA 0.495 4.619 4.120 0.007 0.000 0.301 101 V C -0.938 175.212 176.094 0.092 0.000 1.044 101 V CA -0.622 61.779 62.300 0.167 0.000 0.874 101 V CB 1.740 33.688 31.823 0.210 0.000 1.002 101 V HN 0.699 nan 8.190 nan 0.000 0.424 102 V N 5.807 125.745 119.914 0.041 0.000 2.311 102 V HA 0.589 4.713 4.120 0.007 0.000 0.275 102 V C -0.049 176.045 176.094 -0.002 0.000 1.022 102 V CA -0.435 61.875 62.300 0.017 0.000 0.830 102 V CB 0.912 32.742 31.823 0.013 0.000 1.012 102 V HN 0.881 nan 8.190 nan 0.000 0.452 103 K N 4.682 125.070 120.400 -0.021 0.000 2.568 103 K HA 0.481 4.805 4.320 0.007 0.000 0.273 103 K C -3.039 173.532 176.600 -0.048 0.000 0.951 103 K CA -1.936 54.331 56.287 -0.032 0.000 0.854 103 K CB 2.873 35.349 32.500 -0.041 0.000 1.424 103 K HN 0.220 nan 8.250 nan 0.000 0.427 104 P HA -0.062 nan 4.420 nan 0.000 0.266 104 P C 0.069 177.329 177.300 -0.066 0.000 1.195 104 P CA 0.277 63.354 63.100 -0.038 0.000 0.768 104 P CB 0.687 32.373 31.700 -0.024 0.000 0.838 105 A N 3.355 126.132 122.820 -0.071 0.000 1.917 105 A HA -0.232 4.092 4.320 0.007 0.000 0.219 105 A C 1.995 179.529 177.584 -0.083 0.000 1.182 105 A CA 2.668 54.641 52.037 -0.108 0.000 0.633 105 A CB -2.069 16.892 19.000 -0.065 0.000 0.819 105 A HN 0.632 nan 8.150 nan 0.000 0.448 106 T N -2.451 112.078 114.554 -0.043 0.000 2.929 106 T HA -0.092 4.262 4.350 0.007 0.000 0.271 106 T C 1.178 175.866 174.700 -0.020 0.000 1.085 106 T CA 1.500 63.586 62.100 -0.024 0.000 1.125 106 T CB -0.176 68.683 68.868 -0.014 0.000 0.874 106 T HN 0.485 nan 8.240 nan 0.000 0.494 107 E N 0.611 120.792 120.200 -0.030 0.000 2.472 107 E HA 0.324 4.678 4.350 0.007 0.000 0.196 107 E C 0.616 177.211 176.600 -0.009 0.000 1.033 107 E CA -0.159 56.232 56.400 -0.015 0.000 0.886 107 E CB -0.036 29.655 29.700 -0.015 0.000 0.944 107 E HN 0.559 nan 8.360 nan 0.000 0.492 108 L N 2.110 123.306 121.223 -0.046 0.000 2.485 108 L HA 0.037 4.381 4.340 0.007 0.000 0.275 108 L C 1.062 178.008 176.870 0.127 0.000 1.207 108 L CA 0.230 55.057 54.840 -0.020 0.000 0.855 108 L CB 0.302 42.171 42.059 -0.316 0.000 1.114 108 L HN 0.021 nan 8.230 nan 0.000 0.485 109 T N -2.610 112.078 114.554 0.223 0.000 2.937 109 T HA 0.188 4.542 4.350 0.007 0.000 0.283 109 T C 0.944 175.861 174.700 0.361 0.000 1.012 109 T CA -0.637 61.604 62.100 0.235 0.000 0.997 109 T CB 1.238 70.212 68.868 0.176 0.000 1.136 109 T HN 0.518 nan 8.240 nan 0.000 0.551 110 H N -0.007 119.169 119.070 0.177 0.000 2.421 110 H HA -0.014 4.546 4.556 0.006 0.000 0.298 110 H C 1.975 177.435 175.328 0.220 0.000 1.087 110 H CA 2.225 58.365 56.048 0.154 0.000 1.330 110 H CB -0.038 29.759 29.762 0.058 0.000 1.388 110 H HN 0.931 nan 8.280 nan 0.000 0.526 111 E N -0.097 120.299 120.200 0.326 0.000 2.110 111 E HA -0.145 4.209 4.350 0.007 0.000 0.193 111 E C 1.447 178.238 176.600 0.318 0.000 0.988 111 E CA 1.200 57.749 56.400 0.249 0.000 0.804 111 E CB 0.200 29.991 29.700 0.151 0.000 0.745 111 E HN 0.430 nan 8.360 nan 0.000 0.458 112 D N 0.045 120.659 120.400 0.355 0.000 2.144 112 D HA -0.162 4.482 4.640 0.007 0.000 0.200 112 D C 1.656 178.304 176.300 0.580 0.000 0.978 112 D CA 0.715 54.974 54.000 0.431 0.000 0.833 112 D CB -0.430 40.628 40.800 0.430 0.000 0.961 112 D HN 0.230 nan 8.370 nan 0.000 0.470 113 F N 1.889 122.047 119.950 0.347 0.000 2.069 113 F HA -0.219 4.312 4.527 0.006 0.000 0.298 113 F C 2.293 178.158 175.800 0.108 0.000 1.113 113 F CA 1.904 59.813 58.000 -0.152 0.000 1.214 113 F CB -0.117 38.592 39.000 -0.486 0.000 0.978 113 F HN -0.055 nan 8.300 nan 0.000 0.474 114 A N -0.090 122.893 122.820 0.272 0.000 1.902 114 A HA -0.211 4.113 4.320 0.007 0.000 0.217 114 A C 2.113 179.787 177.584 0.150 0.000 1.181 114 A CA 1.513 53.644 52.037 0.156 0.000 0.623 114 A CB -1.615 17.502 19.000 0.194 0.000 0.818 114 A HN 0.563 nan 8.150 nan 0.000 0.443 115 F N 0.737 120.746 119.950 0.099 0.000 2.091 115 F HA -0.215 4.316 4.527 0.007 0.000 0.299 115 F C 2.254 178.101 175.800 0.078 0.000 1.103 115 F CA 2.278 60.336 58.000 0.097 0.000 1.228 115 F CB -0.277 38.801 39.000 0.131 0.000 0.984 115 F HN 0.048 nan 8.300 nan 0.000 0.477 116 V N -1.131 118.919 119.914 0.225 0.000 2.283 116 V HA -0.284 3.841 4.120 0.007 0.000 0.243 116 V C 2.035 178.046 176.094 -0.139 0.000 1.039 116 V CA 1.888 64.228 62.300 0.067 0.000 1.016 116 V CB -1.039 30.917 31.823 0.221 0.000 0.650 116 V HN 0.326 nan 8.190 nan 0.000 0.449 117 Y N 0.506 120.619 120.300 -0.312 0.000 2.293 117 Y HA -0.145 4.409 4.550 0.006 0.000 0.291 117 Y C 2.441 178.252 175.900 -0.147 0.000 1.137 117 Y CA 1.402 59.294 58.100 -0.347 0.000 1.202 117 Y CB -0.320 37.693 38.460 -0.744 0.000 0.990 117 Y HN 0.288 nan 8.280 nan 0.000 0.537 118 D N -0.895 119.517 120.400 0.020 0.000 2.219 118 D HA -0.120 4.524 4.640 0.007 0.000 0.205 118 D C 2.107 178.462 176.300 0.092 0.000 0.970 118 D CA 1.034 55.089 54.000 0.092 0.000 0.851 118 D CB 0.066 40.891 40.800 0.041 0.000 0.943 118 D HN 0.190 nan 8.370 nan 0.000 0.488 119 V N 0.754 120.642 119.914 -0.044 0.000 2.436 119 V HA -0.056 4.068 4.120 0.007 0.000 0.240 119 V C 1.754 177.803 176.094 -0.075 0.000 1.040 119 V CA 0.808 63.065 62.300 -0.071 0.000 1.052 119 V CB -0.311 31.418 31.823 -0.157 0.000 0.707 119 V HN 0.016 nan 8.190 nan 0.000 0.469 120 N N 0.125 118.747 118.700 -0.131 0.000 2.331 120 N HA -0.063 4.681 4.740 0.007 0.000 0.180 120 N C 1.312 176.725 175.510 -0.161 0.000 1.019 120 N CA 1.185 54.133 53.050 -0.169 0.000 0.881 120 N CB 0.155 38.477 38.487 -0.274 0.000 0.972 120 N HN 0.407 nan 8.380 nan 0.000 0.435 121 V N -1.166 118.679 119.914 -0.114 0.000 3.134 121 V HA 0.113 4.237 4.120 0.007 0.000 0.222 121 V C 1.504 177.648 176.094 0.083 0.000 1.247 121 V CA -0.058 62.225 62.300 -0.029 0.000 1.281 121 V CB -0.672 31.151 31.823 0.001 0.000 1.169 121 V HN 0.003 nan 8.190 nan 0.000 0.512 122 F N 2.833 122.801 119.950 0.029 0.000 2.134 122 F HA 0.002 4.533 4.527 0.007 0.000 0.299 122 F C 2.111 177.989 175.800 0.129 0.000 1.097 122 F CA 1.906 59.968 58.000 0.103 0.000 1.264 122 F CB -0.737 38.304 39.000 0.068 0.000 1.001 122 F HN 0.149 nan 8.300 nan 0.000 0.479 123 G N -0.235 108.566 108.800 0.002 0.000 2.422 123 G HA2 -0.200 3.764 3.960 0.007 0.000 0.218 123 G HA3 -0.200 3.764 3.960 0.007 0.000 0.218 123 G C 1.767 176.571 174.900 -0.159 0.000 1.146 123 G CA 1.145 46.187 45.100 -0.098 0.000 0.769 123 G HN 0.343 nan 8.290 nan 0.000 0.547 124 V N 0.529 120.382 119.914 -0.101 0.000 2.270 124 V HA -0.119 4.005 4.120 0.007 0.000 0.245 124 V C 2.309 178.336 176.094 -0.112 0.000 1.043 124 V CA 1.869 64.114 62.300 -0.092 0.000 1.014 124 V CB -0.708 31.082 31.823 -0.055 0.000 0.645 124 V HN 0.406 nan 8.190 nan 0.000 0.447 125 F N 2.122 121.936 119.950 -0.227 0.000 2.065 125 F HA -0.284 4.246 4.527 0.005 0.000 0.298 125 F C 2.313 177.939 175.800 -0.292 0.000 1.112 125 F CA 2.445 60.308 58.000 -0.229 0.000 1.212 125 F CB -0.644 38.211 39.000 -0.242 0.000 0.975 125 F HN 0.229 nan 8.300 nan 0.000 0.476 126 N N -0.173 118.105 118.700 -0.704 0.000 2.069 126 N HA -0.185 4.559 4.740 0.007 0.000 0.191 126 N C 1.758 176.962 175.510 -0.509 0.000 1.031 126 N CA 2.456 55.060 53.050 -0.744 0.000 0.852 126 N CB -0.782 37.281 38.487 -0.708 0.000 1.018 126 N HN 0.414 nan 8.380 nan 0.000 0.423 127 T N -0.421 113.912 114.554 -0.369 0.000 2.708 127 T HA -0.114 4.240 4.350 0.007 0.000 0.266 127 T C 2.179 176.687 174.700 -0.319 0.000 1.037 127 T CA 1.343 63.267 62.100 -0.294 0.000 1.146 127 T CB -0.724 68.015 68.868 -0.214 0.000 0.865 127 T HN 0.368 nan 8.240 nan 0.000 0.435 128 C N 1.461 120.598 119.300 -0.271 0.000 2.413 128 C HA -0.023 4.441 4.460 0.007 0.000 0.276 128 C C 2.921 177.764 174.990 -0.246 0.000 1.236 128 C CA 0.412 59.331 59.018 -0.166 0.000 1.735 128 C CB -0.950 26.815 27.740 0.041 0.000 2.031 128 C HN 0.474 nan 8.230 nan 0.000 0.474 129 R N 1.523 121.802 120.500 -0.369 0.000 2.081 129 R HA -0.112 4.232 4.340 0.007 0.000 0.235 129 R C 2.215 178.261 176.300 -0.423 0.000 1.131 129 R CA 2.153 58.011 56.100 -0.403 0.000 0.960 129 R CB -0.769 29.077 30.300 -0.756 0.000 0.856 129 R HN 0.480 nan 8.270 nan 0.000 0.436 130 A N 0.337 122.910 122.820 -0.412 0.000 1.902 130 A HA -0.096 4.228 4.320 0.007 0.000 0.217 130 A C 2.460 179.769 177.584 -0.458 0.000 1.181 130 A CA 1.690 53.509 52.037 -0.363 0.000 0.623 130 A CB -0.591 18.223 19.000 -0.309 0.000 0.818 130 A HN 0.204 nan 8.150 nan 0.000 0.443 131 V N -0.225 119.344 119.914 -0.574 0.000 2.358 131 V HA -0.199 3.925 4.120 0.007 0.000 0.246 131 V C 3.056 178.520 176.094 -1.050 0.000 1.047 131 V CA 1.810 63.587 62.300 -0.872 0.000 1.035 131 V CB -1.216 30.006 31.823 -1.001 0.000 0.658 131 V HN 0.611 nan 8.190 nan 0.000 0.452 132 A N -0.210 122.088 122.820 -0.870 0.000 1.908 132 A HA -0.254 4.070 4.320 0.007 0.000 0.218 132 A C 2.292 179.532 177.584 -0.573 0.000 1.181 132 A CA 2.019 53.564 52.037 -0.819 0.000 0.627 132 A CB -0.456 17.587 19.000 -1.594 0.000 0.818 132 A HN 0.534 nan 8.150 nan 0.000 0.445 133 K N -1.014 119.093 120.400 -0.489 0.000 2.097 133 K HA -0.121 4.203 4.320 0.007 0.000 0.206 133 K C 1.913 178.373 176.600 -0.234 0.000 1.049 133 K CA 1.351 57.456 56.287 -0.303 0.000 0.933 133 K CB -0.347 32.015 32.500 -0.229 0.000 0.717 133 K HN 0.414 nan 8.250 nan 0.000 0.442 134 L N 0.287 121.331 121.223 -0.298 0.000 2.027 134 L HA -0.130 4.215 4.340 0.007 0.000 0.206 134 L C 1.845 178.668 176.870 -0.079 0.000 1.074 134 L CA 1.620 56.329 54.840 -0.218 0.000 0.745 134 L CB -0.511 41.364 42.059 -0.306 0.000 0.898 134 L HN 0.246 nan 8.230 nan 0.000 0.433 135 W N -0.085 121.095 121.300 -0.201 0.000 2.358 135 W HA -0.133 4.531 4.660 0.006 0.000 0.303 135 W C 2.516 178.935 176.519 -0.168 0.000 1.208 135 W CA 1.109 58.346 57.345 -0.180 0.000 1.274 135 W CB -1.113 28.222 29.460 -0.210 0.000 1.138 135 W HN 0.200 nan 8.180 nan 0.000 0.515 136 L N -0.199 121.037 121.223 0.021 0.000 2.046 136 L HA -0.254 4.090 4.340 0.007 0.000 0.208 136 L C 2.668 179.523 176.870 -0.025 0.000 1.077 136 L CA 1.786 56.603 54.840 -0.038 0.000 0.747 136 L CB -1.066 40.926 42.059 -0.110 0.000 0.896 136 L HN 0.029 nan 8.230 nan 0.000 0.432 137 Q N 0.684 120.463 119.800 -0.035 0.000 2.050 137 Q HA -0.225 4.119 4.340 0.007 0.000 0.202 137 Q C 1.778 177.771 176.000 -0.011 0.000 0.980 137 Q CA 1.641 57.427 55.803 -0.029 0.000 0.840 137 Q CB 0.115 28.827 28.738 -0.044 0.000 0.898 137 Q HN 0.406 nan 8.270 nan 0.000 0.424 138 K N 0.018 120.422 120.400 0.007 0.000 2.444 138 K HA 0.024 4.348 4.320 0.007 0.000 0.193 138 K C -0.272 176.332 176.600 0.007 0.000 1.024 138 K CA 0.172 56.467 56.287 0.013 0.000 1.077 138 K CB 0.382 32.902 32.500 0.033 0.000 0.833 138 K HN 0.285 nan 8.250 nan 0.000 0.517 139 Q N 0.820 120.621 119.800 0.002 0.000 2.468 139 Q HA -0.224 4.120 4.340 0.007 0.000 0.289 139 Q C -0.939 175.037 176.000 -0.040 0.000 1.299 139 Q CA 0.689 56.482 55.803 -0.017 0.000 0.838 139 Q CB -1.568 27.158 28.738 -0.020 0.000 1.195 139 Q HN 0.454 nan 8.270 nan 0.000 0.456 140 Q N 0.174 119.950 119.800 -0.040 0.000 2.266 140 Q HA 0.518 4.862 4.340 0.007 0.000 0.261 140 Q C -0.349 175.459 176.000 -0.320 0.000 0.985 140 Q CA -0.630 55.087 55.803 -0.144 0.000 0.873 140 Q CB 1.770 30.461 28.738 -0.079 0.000 1.306 140 Q HN 0.060 nan 8.270 nan 0.000 0.447 141 K N 0.125 120.270 120.400 -0.425 0.000 2.106 141 K HA 0.779 5.103 4.320 0.007 0.000 0.246 141 K C -0.289 175.709 176.600 -1.003 0.000 0.987 141 K CA -0.591 55.383 56.287 -0.522 0.000 0.904 141 K CB 1.431 33.744 32.500 -0.311 0.000 1.071 141 K HN 0.755 nan 8.250 nan 0.000 0.453 142 G N -0.534 107.638 108.800 -1.047 0.000 2.559 142 G HA2 0.381 4.345 3.960 0.007 0.000 0.291 142 G HA3 0.381 4.345 3.960 0.007 0.000 0.291 142 G C -1.720 172.824 174.900 -0.593 0.000 1.424 142 G CA -0.455 43.793 45.100 -1.421 0.000 0.786 142 G HN 0.364 nan 8.290 nan 0.000 0.485 143 S N -0.790 114.753 115.700 -0.261 0.000 2.557 143 S HA 0.761 5.235 4.470 0.007 0.000 0.291 143 S C -0.884 173.811 174.600 0.159 0.000 1.116 143 S CA -0.669 57.530 58.200 -0.001 0.000 0.992 143 S CB 0.867 64.052 63.200 -0.025 0.000 1.028 143 S HN 0.540 nan 8.310 nan 0.000 0.484 144 I N 4.071 124.737 120.570 0.160 0.000 2.465 144 I HA 0.502 4.676 4.170 0.007 0.000 0.291 144 I C -0.922 175.214 176.117 0.030 0.000 1.014 144 I CA -0.963 60.410 61.300 0.121 0.000 1.093 144 I CB 2.129 40.231 38.000 0.170 0.000 1.267 144 I HN 0.306 nan 8.210 nan 0.000 0.431 145 V N 6.919 126.806 119.914 -0.045 0.000 2.448 145 V HA 0.414 4.538 4.120 0.007 0.000 0.295 145 V C -0.143 175.883 176.094 -0.113 0.000 1.025 145 V CA -0.682 61.561 62.300 -0.094 0.000 0.859 145 V CB 2.123 33.834 31.823 -0.186 0.000 0.988 145 V HN 0.388 nan 8.190 nan 0.000 0.431 146 V N 3.469 123.337 119.914 -0.077 0.000 2.459 146 V HA 0.357 4.481 4.120 0.007 0.000 0.295 146 V C 0.396 176.455 176.094 -0.058 0.000 1.029 146 V CA -0.454 61.804 62.300 -0.070 0.000 0.874 146 V CB 2.077 33.869 31.823 -0.052 0.000 0.985 146 V HN 0.920 nan 8.190 nan 0.000 0.438 147 T N 3.934 118.469 114.554 -0.032 0.000 2.738 147 T HA 0.208 4.562 4.350 0.007 0.000 0.294 147 T C 0.640 175.341 174.700 0.002 0.000 0.914 147 T CA 0.323 62.443 62.100 0.033 0.000 1.052 147 T CB 1.005 69.954 68.868 0.135 0.000 0.897 147 T HN 0.763 nan 8.240 nan 0.000 0.522 148 S N 2.847 118.532 115.700 -0.025 0.000 3.757 148 S HA 0.742 5.216 4.470 0.007 0.000 0.190 148 S C 0.346 174.929 174.600 -0.029 0.000 0.948 148 S CA -0.212 57.951 58.200 -0.063 0.000 1.592 148 S CB 0.585 63.727 63.200 -0.096 0.000 0.656 148 S HN 0.720 nan 8.310 nan 0.000 0.640 149 S N -1.294 114.393 115.700 -0.021 0.000 2.683 149 S HA 0.181 4.655 4.470 0.007 0.000 0.278 149 S C 0.303 174.965 174.600 0.104 0.000 1.059 149 S CA 0.077 58.299 58.200 0.037 0.000 0.847 149 S CB 0.166 63.387 63.200 0.035 0.000 1.078 149 S HN 0.718 nan 8.310 nan 0.000 0.456 150 M N 1.833 121.511 119.600 0.130 0.000 2.549 150 M HA 0.132 4.616 4.480 0.007 0.000 0.260 150 M C 1.242 177.584 176.300 0.069 0.000 1.076 150 M CA 1.721 57.126 55.300 0.175 0.000 1.090 150 M CB -0.632 31.981 32.600 0.022 0.000 1.418 150 M HN 0.361 nan 8.290 nan 0.000 0.486 151 S N 1.437 117.162 115.700 0.043 0.000 2.500 151 S HA -0.091 4.383 4.470 0.007 0.000 0.239 151 S C 2.042 176.652 174.600 0.017 0.000 0.989 151 S CA 1.379 59.605 58.200 0.044 0.000 0.951 151 S CB -0.516 62.757 63.200 0.121 0.000 0.759 151 S HN 0.828 nan 8.310 nan 0.000 0.523 152 S N 0.952 116.669 115.700 0.029 0.000 2.447 152 S HA -0.044 4.430 4.470 0.007 0.000 0.233 152 S C 1.620 176.255 174.600 0.059 0.000 1.006 152 S CA 0.578 58.795 58.200 0.029 0.000 0.957 152 S CB -0.101 63.130 63.200 0.051 0.000 0.773 152 S HN 0.400 nan 8.310 nan 0.000 0.507 153 Q N 0.499 120.336 119.800 0.063 0.000 2.431 153 Q HA 0.469 4.813 4.340 0.007 0.000 0.244 153 Q C 0.954 176.957 176.000 0.004 0.000 0.880 153 Q CA 0.413 56.229 55.803 0.021 0.000 0.954 153 Q CB 0.599 29.305 28.738 -0.052 0.000 1.105 153 Q HN 0.829 nan 8.270 nan 0.000 0.558 154 I N -2.810 117.765 120.570 0.008 0.000 3.042 154 I HA 0.502 4.676 4.170 0.007 0.000 0.310 154 I C -0.672 175.477 176.117 0.053 0.000 1.117 154 I CA -1.372 59.941 61.300 0.023 0.000 1.003 154 I CB 1.788 39.792 38.000 0.008 0.000 1.228 154 I HN -0.322 nan 8.210 nan 0.000 0.443 155 I N 2.883 123.495 120.570 0.070 0.000 2.353 155 I HA 0.330 4.504 4.170 0.007 0.000 0.293 155 I C -0.141 176.045 176.117 0.115 0.000 0.992 155 I CA -0.273 61.084 61.300 0.096 0.000 1.268 155 I CB 0.610 38.663 38.000 0.089 0.000 1.387 155 I HN 0.685 nan 8.210 nan 0.000 0.478 156 N N 4.991 123.776 118.700 0.141 0.000 2.503 156 N HA 0.240 4.984 4.740 0.007 0.000 0.267 156 N C -0.300 175.332 175.510 0.204 0.000 1.214 156 N CA -0.305 52.864 53.050 0.198 0.000 0.959 156 N CB 0.752 39.372 38.487 0.221 0.000 1.142 156 N HN 0.476 nan 8.380 nan 0.000 0.455 157 Q N -0.257 119.701 119.800 0.262 0.000 2.257 157 Q HA 0.367 4.711 4.340 0.007 0.000 0.262 157 Q C 0.066 176.209 176.000 0.237 0.000 0.997 157 Q CA -0.578 55.367 55.803 0.236 0.000 0.873 157 Q CB 1.712 30.648 28.738 0.331 0.000 1.312 157 Q HN 0.802 nan 8.270 nan 0.000 0.450 158 S N -1.061 114.717 115.700 0.130 0.000 2.505 158 S HA 0.166 4.640 4.470 0.007 0.000 0.216 158 S C 0.518 175.076 174.600 -0.069 0.000 1.018 158 S CA 0.187 58.434 58.200 0.078 0.000 0.911 158 S CB 0.411 63.634 63.200 0.038 0.000 0.818 158 S HN 0.585 nan 8.310 nan 0.000 0.497 159 S N 0.390 115.912 115.700 -0.298 0.000 2.643 159 S HA 0.623 5.097 4.470 0.007 0.000 0.270 159 S C -1.148 172.950 174.600 -0.837 0.000 1.166 159 S CA -0.990 56.759 58.200 -0.752 0.000 0.815 159 S CB 0.540 63.549 63.200 -0.318 0.000 1.139 159 S HN 0.360 nan 8.310 nan 0.000 0.472 160 L N 3.089 123.905 121.223 -0.678 0.000 2.584 160 L HA 0.312 4.656 4.340 0.007 0.000 0.272 160 L C 1.089 177.921 176.870 -0.064 0.000 1.195 160 L CA 1.436 56.183 54.840 -0.155 0.000 0.920 160 L CB -1.300 40.734 42.059 -0.041 0.000 1.173 160 L HN 0.987 nan 8.230 nan 0.000 0.489 161 N N 2.483 121.198 118.700 0.026 0.000 2.708 161 N HA -0.165 4.579 4.740 0.007 0.000 0.251 161 N C 0.047 175.561 175.510 0.008 0.000 1.123 161 N CA 0.629 53.694 53.050 0.025 0.000 0.739 161 N CB -0.679 37.813 38.487 0.009 0.000 1.113 161 N HN 0.895 nan 8.380 nan 0.000 0.561 162 G N 0.062 108.858 108.800 -0.006 0.000 2.609 162 G HA2 0.454 4.418 3.960 0.007 0.000 0.308 162 G HA3 0.454 4.418 3.960 0.007 0.000 0.308 162 G C -0.508 174.406 174.900 0.024 0.000 1.369 162 G CA -0.047 45.046 45.100 -0.013 0.000 0.958 162 G HN 0.192 nan 8.290 nan 0.000 0.499 163 S N 1.288 117.009 115.700 0.035 0.000 2.562 163 S HA 0.190 4.664 4.470 0.007 0.000 0.281 163 S C 0.315 174.950 174.600 0.058 0.000 1.333 163 S CA -0.545 57.690 58.200 0.058 0.000 1.052 163 S CB 0.641 63.871 63.200 0.051 0.000 0.884 163 S HN 0.675 nan 8.310 nan 0.000 0.506 164 L N 6.271 127.546 121.223 0.088 0.000 2.363 164 L HA 0.316 4.660 4.340 0.007 0.000 0.286 164 L C 0.613 177.524 176.870 0.068 0.000 1.106 164 L CA 0.144 55.033 54.840 0.082 0.000 0.859 164 L CB 0.159 42.289 42.059 0.118 0.000 1.223 164 L HN 0.798 nan 8.230 nan 0.000 0.446 165 T N 2.807 117.385 114.554 0.041 0.000 2.775 165 T HA 0.299 4.653 4.350 0.007 0.000 0.281 165 T C 0.191 174.904 174.700 0.023 0.000 0.908 165 T CA -0.202 61.913 62.100 0.025 0.000 1.123 165 T CB -0.224 68.645 68.868 0.002 0.000 0.879 165 T HN 0.779 nan 8.240 nan 0.000 0.547 166 Q N 1.878 121.708 119.800 0.050 0.000 3.214 166 Q HA 0.257 4.601 4.340 0.007 0.000 0.277 166 Q C 0.636 176.720 176.000 0.140 0.000 0.737 166 Q CA -0.628 55.224 55.803 0.082 0.000 0.971 166 Q CB -0.076 28.729 28.738 0.111 0.000 1.528 166 Q HN 0.488 nan 8.270 nan 0.000 0.375 167 V N -2.688 117.253 119.914 0.045 0.000 2.568 167 V HA -0.174 3.950 4.120 0.007 0.000 0.253 167 V C 1.613 177.910 176.094 0.338 0.000 1.072 167 V CA 1.420 63.798 62.300 0.129 0.000 1.084 167 V CB -1.110 30.753 31.823 0.067 0.000 0.676 167 V HN 0.541 nan 8.190 nan 0.000 0.469 168 F N -1.032 119.074 119.950 0.261 0.000 2.259 168 F HA -0.024 4.507 4.527 0.007 0.000 0.298 168 F C 2.428 178.335 175.800 0.178 0.000 1.088 168 F CA 1.475 59.679 58.000 0.339 0.000 1.358 168 F CB -0.303 38.931 39.000 0.389 0.000 1.040 168 F HN 0.253 nan 8.300 nan 0.000 0.505 169 Y N 1.780 122.226 120.300 0.243 0.000 2.089 169 Y HA -0.248 4.306 4.550 0.007 0.000 0.282 169 Y C 2.241 178.172 175.900 0.053 0.000 1.139 169 Y CA 1.746 59.903 58.100 0.095 0.000 1.123 169 Y CB -0.903 37.612 38.460 0.091 0.000 0.980 169 Y HN -0.044 nan 8.280 nan 0.000 0.493 170 N N -0.204 118.569 118.700 0.122 0.000 2.104 170 N HA -0.192 4.552 4.740 0.007 0.000 0.190 170 N C 1.972 177.465 175.510 -0.028 0.000 1.024 170 N CA 1.911 54.967 53.050 0.011 0.000 0.853 170 N CB -0.401 38.165 38.487 0.131 0.000 1.008 170 N HN 0.503 nan 8.380 nan 0.000 0.424 171 S N 0.925 116.681 115.700 0.093 0.000 2.402 171 S HA -0.104 4.370 4.470 0.007 0.000 0.229 171 S C 2.218 176.828 174.600 0.017 0.000 1.021 171 S CA 1.308 59.591 58.200 0.138 0.000 0.974 171 S CB -0.463 62.930 63.200 0.320 0.000 0.800 171 S HN 0.411 nan 8.310 nan 0.000 0.484 172 S N 2.044 117.600 115.700 -0.240 0.000 2.402 172 S HA 0.017 4.491 4.470 0.007 0.000 0.229 172 S C 1.811 176.186 174.600 -0.375 0.000 1.021 172 S CA 0.497 58.322 58.200 -0.625 0.000 0.974 172 S CB -0.345 62.250 63.200 -1.009 0.000 0.800 172 S HN 0.317 nan 8.310 nan 0.000 0.484 173 K N 1.788 121.974 120.400 -0.358 0.000 2.155 173 K HA 0.284 4.608 4.320 0.007 0.000 0.203 173 K C 2.471 178.984 176.600 -0.145 0.000 1.052 173 K CA 1.132 57.246 56.287 -0.288 0.000 0.948 173 K CB -1.057 31.219 32.500 -0.373 0.000 0.728 173 K HN 0.496 nan 8.250 nan 0.000 0.448 174 A N 1.590 124.356 122.820 -0.090 0.000 1.902 174 A HA -0.086 4.238 4.320 0.007 0.000 0.217 174 A C 2.413 179.981 177.584 -0.026 0.000 1.181 174 A CA 2.010 54.031 52.037 -0.027 0.000 0.623 174 A CB -0.576 18.432 19.000 0.014 0.000 0.818 174 A HN 0.274 nan 8.150 nan 0.000 0.443 175 A N -1.055 121.751 122.820 -0.025 0.000 1.902 175 A HA -0.228 4.096 4.320 0.007 0.000 0.217 175 A C 2.414 179.973 177.584 -0.041 0.000 1.181 175 A CA 1.733 53.769 52.037 -0.003 0.000 0.623 175 A CB -1.453 17.578 19.000 0.053 0.000 0.818 175 A HN 0.819 nan 8.150 nan 0.000 0.443 176 C N -0.524 118.725 119.300 -0.085 0.000 2.429 176 C HA -0.071 4.393 4.460 0.007 0.000 0.277 176 C C 3.080 178.025 174.990 -0.074 0.000 1.262 176 C CA 1.721 60.688 59.018 -0.085 0.000 1.733 176 C CB -1.314 26.354 27.740 -0.120 0.000 2.010 176 C HN 0.554 nan 8.230 nan 0.000 0.483 177 S N 0.326 115.980 115.700 -0.078 0.000 2.402 177 S HA -0.150 4.324 4.470 0.007 0.000 0.229 177 S C 1.612 176.170 174.600 -0.069 0.000 1.021 177 S CA 1.700 59.851 58.200 -0.083 0.000 0.974 177 S CB -0.623 62.526 63.200 -0.084 0.000 0.800 177 S HN 0.839 nan 8.310 nan 0.000 0.484 178 N N 1.088 119.757 118.700 -0.052 0.000 2.171 178 N HA -0.028 4.716 4.740 0.007 0.000 0.184 178 N C 1.719 177.194 175.510 -0.058 0.000 1.021 178 N CA 0.594 53.615 53.050 -0.047 0.000 0.854 178 N CB -0.283 38.187 38.487 -0.028 0.000 0.994 178 N HN 0.207 nan 8.380 nan 0.000 0.426 179 L N 0.390 121.581 121.223 -0.053 0.000 2.081 179 L HA -0.096 4.248 4.340 0.007 0.000 0.212 179 L C 1.868 178.687 176.870 -0.086 0.000 1.080 179 L CA 1.381 56.186 54.840 -0.058 0.000 0.754 179 L CB -0.660 41.382 42.059 -0.028 0.000 0.893 179 L HN 0.078 nan 8.230 nan 0.000 0.433 180 V N -0.153 119.714 119.914 -0.077 0.000 2.332 180 V HA -0.336 3.788 4.120 0.007 0.000 0.248 180 V C 2.596 178.630 176.094 -0.100 0.000 1.055 180 V CA 2.233 64.484 62.300 -0.081 0.000 1.038 180 V CB -0.660 31.125 31.823 -0.063 0.000 0.651 180 V HN 0.520 nan 8.190 nan 0.000 0.450 181 K N 0.028 120.372 120.400 -0.093 0.000 2.057 181 K HA -0.091 4.233 4.320 0.007 0.000 0.207 181 K C 2.284 178.809 176.600 -0.124 0.000 1.049 181 K CA 1.431 57.661 56.287 -0.094 0.000 0.931 181 K CB -0.664 31.790 32.500 -0.077 0.000 0.714 181 K HN 0.548 nan 8.250 nan 0.000 0.440 182 G N 1.689 110.408 108.800 -0.135 0.000 2.421 182 G HA2 -0.220 3.744 3.960 0.007 0.000 0.216 182 G HA3 -0.220 3.744 3.960 0.007 0.000 0.216 182 G C 1.521 176.246 174.900 -0.291 0.000 1.171 182 G CA 0.619 45.618 45.100 -0.168 0.000 0.775 182 G HN 0.075 nan 8.290 nan 0.000 0.543 183 L N 0.601 121.592 121.223 -0.387 0.000 2.056 183 L HA 0.006 4.350 4.340 0.007 0.000 0.207 183 L C 3.417 179.900 176.870 -0.644 0.000 1.078 183 L CA 0.902 55.257 54.840 -0.809 0.000 0.749 183 L CB -0.491 41.066 42.059 -0.836 0.000 0.901 183 L HN 0.297 nan 8.230 nan 0.000 0.433 184 A N 0.331 122.984 122.820 -0.279 0.000 1.940 184 A HA -0.201 4.123 4.320 0.007 0.000 0.219 184 A C 2.551 180.074 177.584 -0.101 0.000 1.176 184 A CA 1.840 53.812 52.037 -0.108 0.000 0.631 184 A CB -0.666 18.298 19.000 -0.060 0.000 0.814 184 A HN 0.409 nan 8.150 nan 0.000 0.446 185 A N -0.309 122.425 122.820 -0.143 0.000 1.902 185 A HA -0.175 4.149 4.320 0.007 0.000 0.217 185 A C 1.935 179.470 177.584 -0.082 0.000 1.181 185 A CA 1.659 53.637 52.037 -0.098 0.000 0.623 185 A CB -0.474 18.467 19.000 -0.098 0.000 0.818 185 A HN 0.639 nan 8.150 nan 0.000 0.443 186 E N -1.767 118.325 120.200 -0.180 0.000 2.216 186 E HA -0.125 4.229 4.350 0.007 0.000 0.192 186 E C 1.118 177.807 176.600 0.149 0.000 0.988 186 E CA 0.664 57.008 56.400 -0.094 0.000 0.834 186 E CB -0.046 29.523 29.700 -0.219 0.000 0.772 186 E HN 0.874 nan 8.360 nan 0.000 0.479 187 W N -0.303 121.009 121.300 0.020 0.000 3.220 187 W HA 0.418 5.080 4.660 0.003 0.000 0.328 187 W C 1.839 178.365 176.519 0.011 0.000 1.205 187 W CA -0.417 56.943 57.345 0.025 0.000 1.773 187 W CB -0.511 28.975 29.460 0.044 0.000 1.086 187 W HN 0.032 nan 8.180 nan 0.000 0.622 188 A N 1.131 124.057 122.820 0.177 0.000 1.883 188 A HA -0.253 4.071 4.320 0.007 0.000 0.217 188 A C 2.213 179.841 177.584 0.073 0.000 1.186 188 A CA 2.851 54.942 52.037 0.090 0.000 0.624 188 A CB -1.061 17.956 19.000 0.028 0.000 0.822 188 A HN 0.186 nan 8.150 nan 0.000 0.444 189 S N -0.480 115.266 115.700 0.078 0.000 2.474 189 S HA 0.222 4.696 4.470 0.007 0.000 0.235 189 S C 1.561 176.191 174.600 0.049 0.000 0.997 189 S CA 1.009 59.242 58.200 0.055 0.000 0.949 189 S CB -0.344 62.888 63.200 0.053 0.000 0.766 189 S HN 0.954 nan 8.310 nan 0.000 0.517 190 A N 0.491 123.353 122.820 0.070 0.000 2.307 190 A HA 0.620 4.944 4.320 0.007 0.000 0.218 190 A C 1.559 179.142 177.584 -0.001 0.000 1.228 190 A CA 0.244 52.302 52.037 0.035 0.000 0.857 190 A CB -0.996 18.029 19.000 0.040 0.000 0.897 190 A HN 1.483 nan 8.150 nan 0.000 0.495 191 G N -0.505 108.297 108.800 0.004 0.000 2.160 191 G HA2 -0.219 3.745 3.960 0.007 0.000 0.244 191 G HA3 -0.219 3.745 3.960 0.007 0.000 0.244 191 G C -0.065 174.792 174.900 -0.071 0.000 1.022 191 G CA 0.428 45.504 45.100 -0.040 0.000 0.741 191 G HN 0.502 nan 8.290 nan 0.000 0.508 192 I N 0.322 120.901 120.570 0.015 0.000 2.362 192 I HA 0.477 4.651 4.170 0.007 0.000 0.289 192 I C 0.644 176.842 176.117 0.135 0.000 0.994 192 I CA -0.831 60.502 61.300 0.055 0.000 1.158 192 I CB 1.384 39.493 38.000 0.182 0.000 1.315 192 I HN 0.010 nan 8.210 nan 0.000 0.451 193 R N 4.938 125.489 120.500 0.085 0.000 2.604 193 R HA 0.807 5.151 4.340 0.007 0.000 0.287 193 R C -1.279 175.101 176.300 0.134 0.000 0.970 193 R CA -0.876 55.276 56.100 0.087 0.000 0.946 193 R CB 2.486 32.803 30.300 0.028 0.000 1.127 193 R HN 0.318 nan 8.270 nan 0.000 0.473 194 V N 2.742 122.722 119.914 0.110 0.000 2.623 194 V HA 0.419 4.543 4.120 0.007 0.000 0.304 194 V C -0.640 175.487 176.094 0.056 0.000 1.054 194 V CA -0.974 61.386 62.300 0.100 0.000 0.882 194 V CB 1.865 33.748 31.823 0.100 0.000 1.002 194 V HN 0.790 nan 8.190 nan 0.000 0.424 195 N N 1.931 120.662 118.700 0.052 0.000 2.284 195 N HA 0.783 5.527 4.740 0.007 0.000 0.289 195 N C -0.774 174.761 175.510 0.042 0.000 1.179 195 N CA -0.443 52.657 53.050 0.083 0.000 0.774 195 N CB 2.832 41.411 38.487 0.153 0.000 1.548 195 N HN 0.806 nan 8.380 nan 0.000 0.473 196 A N 1.075 123.914 122.820 0.031 0.000 2.317 196 A HA 0.647 4.971 4.320 0.007 0.000 0.327 196 A C -0.714 176.865 177.584 -0.008 0.000 1.178 196 A CA -0.586 51.429 52.037 -0.037 0.000 0.817 196 A CB 0.664 19.592 19.000 -0.120 0.000 1.189 196 A HN 0.633 nan 8.150 nan 0.000 0.489 197 L N 2.064 123.273 121.223 -0.023 0.000 2.325 197 L HA 0.595 4.939 4.340 0.007 0.000 0.281 197 L C -0.554 176.302 176.870 -0.022 0.000 1.004 197 L CA -0.102 54.744 54.840 0.011 0.000 0.823 197 L CB 1.762 43.851 42.059 0.050 0.000 1.236 197 L HN 0.571 nan 8.230 nan 0.000 0.415 198 S N 6.125 121.775 115.700 -0.083 0.000 2.577 198 S HA 0.450 4.924 4.470 0.007 0.000 0.294 198 S C -2.505 172.147 174.600 0.086 0.000 1.161 198 S CA -1.058 57.117 58.200 -0.042 0.000 1.143 198 S CB 1.216 64.291 63.200 -0.207 0.000 0.991 198 S HN 0.458 nan 8.310 nan 0.000 0.475 199 P HA 0.280 nan 4.420 nan 0.000 0.272 199 P C 0.640 177.944 177.300 0.006 0.000 1.223 199 P CA -0.096 63.040 63.100 0.059 0.000 0.784 199 P CB 0.585 32.312 31.700 0.045 0.000 0.923 200 G N 0.290 109.065 108.800 -0.043 0.000 2.714 200 G HA2 0.229 4.193 3.960 0.007 0.000 0.197 200 G HA3 0.229 4.193 3.960 0.007 0.000 0.197 200 G C -0.891 173.835 174.900 -0.291 0.000 1.449 200 G CA -0.512 44.476 45.100 -0.187 0.000 1.065 200 G HN 0.383 nan 8.290 nan 0.000 0.575 201 Y N -0.550 119.586 120.300 -0.273 0.000 2.465 201 Y HA 0.366 4.921 4.550 0.007 0.000 0.331 201 Y C 0.433 176.039 175.900 -0.490 0.000 1.102 201 Y CA -0.077 57.649 58.100 -0.622 0.000 1.358 201 Y CB 0.993 38.642 38.460 -1.351 0.000 1.213 201 Y HN 0.011 nan 8.280 nan 0.000 0.525 202 V N 3.912 123.730 119.914 -0.160 0.000 2.680 202 V HA 0.228 4.352 4.120 0.007 0.000 0.309 202 V C -0.367 175.845 176.094 0.197 0.000 1.052 202 V CA -1.473 60.845 62.300 0.031 0.000 0.908 202 V CB 1.846 33.677 31.823 0.014 0.000 1.001 202 V HN 0.670 nan 8.190 nan 0.000 0.431 203 N N 3.424 122.282 118.700 0.264 0.000 2.405 203 N HA 0.341 5.085 4.740 0.007 0.000 0.260 203 N C 0.129 175.711 175.510 0.120 0.000 1.152 203 N CA 0.082 53.277 53.050 0.241 0.000 0.948 203 N CB 1.339 39.924 38.487 0.163 0.000 1.111 203 N HN 0.983 nan 8.380 nan 0.000 0.485 204 T N -1.927 112.692 114.554 0.108 0.000 2.858 204 T HA 0.315 4.669 4.350 0.007 0.000 0.285 204 T C 0.763 175.491 174.700 0.047 0.000 1.052 204 T CA -0.754 61.385 62.100 0.064 0.000 1.009 204 T CB 1.480 70.387 68.868 0.064 0.000 1.241 204 T HN 0.119 nan 8.240 nan 0.000 0.542 205 D N 0.370 120.796 120.400 0.043 0.000 2.158 205 D HA -0.142 4.502 4.640 0.007 0.000 0.197 205 D C 1.924 178.254 176.300 0.049 0.000 0.995 205 D CA 1.582 55.604 54.000 0.037 0.000 0.846 205 D CB -0.111 40.734 40.800 0.075 0.000 0.941 205 D HN 0.581 nan 8.370 nan 0.000 0.456 206 Q N -0.071 119.787 119.800 0.096 0.000 2.224 206 Q HA -0.056 4.288 4.340 0.007 0.000 0.203 206 Q C 2.164 178.215 176.000 0.084 0.000 0.970 206 Q CA 1.103 56.985 55.803 0.132 0.000 0.865 206 Q CB -0.333 28.475 28.738 0.116 0.000 0.922 206 Q HN 0.212 nan 8.270 nan 0.000 0.445 207 T N 0.600 115.190 114.554 0.060 0.000 2.684 207 T HA -0.220 4.134 4.350 0.007 0.000 0.267 207 T C 1.879 176.551 174.700 -0.046 0.000 1.036 207 T CA 1.369 63.504 62.100 0.057 0.000 1.148 207 T CB -0.466 68.462 68.868 0.101 0.000 0.863 207 T HN 0.448 nan 8.240 nan 0.000 0.436 208 A N 1.041 123.765 122.820 -0.160 0.000 2.125 208 A HA -0.151 4.173 4.320 0.007 0.000 0.219 208 A C 1.738 179.126 177.584 -0.327 0.000 1.156 208 A CA 1.214 53.077 52.037 -0.290 0.000 0.671 208 A CB -0.537 18.210 19.000 -0.422 0.000 0.794 208 A HN 0.603 nan 8.150 nan 0.000 0.459 209 H N -1.128 117.951 119.070 0.014 0.000 2.652 209 H HA 0.241 4.801 4.556 0.007 0.000 0.274 209 H C 0.841 176.177 175.328 0.015 0.000 1.021 209 H CA 0.340 56.396 56.048 0.013 0.000 1.187 209 H CB -0.321 29.452 29.762 0.018 0.000 1.505 209 H HN 0.743 nan 8.280 nan 0.000 0.530 210 M N -0.137 119.518 119.600 0.092 0.000 2.197 210 M HA 0.244 4.728 4.480 0.007 0.000 0.305 210 M C 0.102 176.426 176.300 0.041 0.000 1.162 210 M CA -0.704 54.639 55.300 0.071 0.000 1.099 210 M CB 0.919 33.562 32.600 0.072 0.000 1.430 210 M HN -0.239 nan 8.290 nan 0.000 0.481 211 D N 1.491 121.913 120.400 0.036 0.000 2.451 211 D HA 0.028 4.672 4.640 0.007 0.000 0.254 211 D C 0.483 176.786 176.300 0.005 0.000 1.204 211 D CA 0.480 54.492 54.000 0.020 0.000 0.896 211 D CB 0.800 41.612 40.800 0.020 0.000 1.136 211 D HN 0.669 nan 8.370 nan 0.000 0.499 212 K N 3.171 123.566 120.400 -0.008 0.000 2.152 212 K HA -0.174 4.150 4.320 0.007 0.000 0.206 212 K C 1.771 178.356 176.600 -0.025 0.000 1.048 212 K CA 1.021 57.290 56.287 -0.030 0.000 0.933 212 K CB 0.153 32.634 32.500 -0.032 0.000 0.721 212 K HN 0.426 nan 8.250 nan 0.000 0.447 213 K N 0.834 121.229 120.400 -0.008 0.000 2.057 213 K HA -0.101 4.224 4.320 0.007 0.000 0.207 213 K C 2.131 178.747 176.600 0.027 0.000 1.049 213 K CA 1.279 57.568 56.287 0.003 0.000 0.931 213 K CB -0.132 32.367 32.500 -0.002 0.000 0.714 213 K HN 0.135 nan 8.250 nan 0.000 0.440 214 I N 0.379 120.966 120.570 0.028 0.000 2.202 214 I HA -0.257 3.917 4.170 0.007 0.000 0.242 214 I C 2.691 178.844 176.117 0.060 0.000 1.091 214 I CA 0.990 62.327 61.300 0.062 0.000 1.368 214 I CB -0.275 37.758 38.000 0.055 0.000 1.058 214 I HN 0.170 nan 8.210 nan 0.000 0.410 215 R N 1.143 121.644 120.500 0.002 0.000 2.083 215 R HA -0.213 4.131 4.340 0.007 0.000 0.237 215 R C 1.859 178.061 176.300 -0.163 0.000 1.137 215 R CA 2.155 58.201 56.100 -0.089 0.000 0.951 215 R CB -0.172 30.026 30.300 -0.169 0.000 0.851 215 R HN 0.292 nan 8.270 nan 0.000 0.434 216 D N -0.828 119.511 120.400 -0.102 0.000 2.144 216 D HA -0.170 4.474 4.640 0.007 0.000 0.199 216 D C 1.747 178.029 176.300 -0.031 0.000 0.984 216 D CA 1.397 55.345 54.000 -0.086 0.000 0.834 216 D CB -0.417 40.355 40.800 -0.046 0.000 0.955 216 D HN 0.434 nan 8.370 nan 0.000 0.465 217 H N 1.065 120.103 119.070 -0.052 0.000 2.321 217 H HA -0.036 4.524 4.556 0.007 0.000 0.300 217 H C 1.942 177.255 175.328 -0.025 0.000 1.087 217 H CA 1.840 57.871 56.048 -0.028 0.000 1.319 217 H CB -0.018 29.734 29.762 -0.017 0.000 1.379 217 H HN 0.088 nan 8.280 nan 0.000 0.501 218 Q N -0.385 119.329 119.800 -0.143 0.000 2.135 218 Q HA -0.119 4.225 4.340 0.007 0.000 0.204 218 Q C 2.426 178.343 176.000 -0.138 0.000 0.981 218 Q CA 1.306 56.934 55.803 -0.292 0.000 0.856 218 Q CB -0.118 28.325 28.738 -0.492 0.000 0.902 218 Q HN 0.629 nan 8.270 nan 0.000 0.425 219 A N 0.851 123.674 122.820 0.006 0.000 2.067 219 A HA -0.107 4.217 4.320 0.007 0.000 0.217 219 A C 2.163 179.756 177.584 0.016 0.000 1.156 219 A CA 1.210 53.297 52.037 0.082 0.000 0.683 219 A CB -0.376 18.577 19.000 -0.077 0.000 0.808 219 A HN 0.413 nan 8.150 nan 0.000 0.455 220 S N -0.688 114.969 115.700 -0.072 0.000 2.474 220 S HA -0.071 4.403 4.470 0.007 0.000 0.235 220 S C 1.017 175.594 174.600 -0.039 0.000 0.997 220 S CA 1.287 59.449 58.200 -0.063 0.000 0.949 220 S CB -0.516 62.630 63.200 -0.091 0.000 0.766 220 S HN 0.658 nan 8.310 nan 0.000 0.517 221 N N 0.043 118.728 118.700 -0.024 0.000 2.351 221 N HA 0.379 5.123 4.740 0.007 0.000 0.254 221 N C -1.129 174.565 175.510 0.307 0.000 1.241 221 N CA -0.179 52.917 53.050 0.076 0.000 0.883 221 N CB 0.442 38.917 38.487 -0.019 0.000 1.202 221 N HN 0.380 nan 8.380 nan 0.000 0.512 222 I N 1.052 121.769 120.570 0.246 0.000 2.321 222 I HA 0.284 4.458 4.170 0.007 0.000 0.291 222 I C -1.656 174.597 176.117 0.227 0.000 0.998 222 I CA -2.242 59.205 61.300 0.245 0.000 1.227 222 I CB 1.820 39.949 38.000 0.215 0.000 1.368 222 I HN -0.144 nan 8.210 nan 0.000 0.466 223 P HA -0.186 nan 4.420 nan 0.000 0.216 223 P C 1.441 178.797 177.300 0.095 0.000 1.150 223 P CA 1.039 64.221 63.100 0.137 0.000 0.843 223 P CB 0.215 31.870 31.700 -0.074 0.000 0.787 224 L N -1.381 119.885 121.223 0.072 0.000 2.552 224 L HA 0.065 4.409 4.340 0.007 0.000 0.227 224 L C 0.515 177.435 176.870 0.082 0.000 1.146 224 L CA 1.106 55.986 54.840 0.066 0.000 0.858 224 L CB -1.419 40.675 42.059 0.059 0.000 0.969 224 L HN 0.061 nan 8.230 nan 0.000 0.451 225 N N 0.756 119.518 118.700 0.103 0.000 2.782 225 N HA -0.222 4.522 4.740 0.007 0.000 0.251 225 N C 0.053 175.615 175.510 0.087 0.000 1.101 225 N CA 1.087 54.191 53.050 0.090 0.000 0.764 225 N CB -0.771 37.754 38.487 0.063 0.000 1.122 225 N HN 0.634 nan 8.380 nan 0.000 0.561 226 R N -2.481 118.100 120.500 0.136 0.000 2.709 226 R HA 0.447 4.791 4.340 0.007 0.000 0.270 226 R C -1.096 175.398 176.300 0.325 0.000 1.038 226 R CA -0.841 55.356 56.100 0.162 0.000 0.872 226 R CB 0.256 30.616 30.300 0.099 0.000 1.259 226 R HN -0.226 nan 8.270 nan 0.000 0.473 227 F N 1.065 121.041 119.950 0.043 0.000 2.444 227 F HA 0.532 5.064 4.527 0.007 0.000 0.331 227 F C 1.153 176.992 175.800 0.064 0.000 1.167 227 F CA -0.238 57.810 58.000 0.080 0.000 1.262 227 F CB 0.897 39.935 39.000 0.063 0.000 1.196 227 F HN 0.794 nan 8.300 nan 0.000 0.583 228 A N 1.850 124.797 122.820 0.211 0.000 2.304 228 A HA 0.448 4.772 4.320 0.007 0.000 0.271 228 A C -0.146 177.505 177.584 0.113 0.000 1.091 228 A CA -0.627 51.483 52.037 0.122 0.000 0.812 228 A CB 0.332 19.372 19.000 0.066 0.000 1.056 228 A HN 0.601 nan 8.150 nan 0.000 0.489 229 Q N 0.793 120.635 119.800 0.071 0.000 2.259 229 Q HA 0.269 4.613 4.340 0.007 0.000 0.246 229 Q C -1.667 174.339 176.000 0.010 0.000 0.920 229 Q CA -2.205 53.626 55.803 0.046 0.000 0.895 229 Q CB 0.898 29.658 28.738 0.035 0.000 1.220 229 Q HN 0.504 nan 8.270 nan 0.000 0.439 230 P HA -0.176 nan 4.420 nan 0.000 0.218 230 P C 0.288 177.518 177.300 -0.116 0.000 1.148 230 P CA 1.234 64.282 63.100 -0.087 0.000 0.822 230 P CB 0.529 32.170 31.700 -0.099 0.000 0.784 231 E N 0.463 120.629 120.200 -0.057 0.000 2.209 231 E HA -0.170 4.184 4.350 0.007 0.000 0.196 231 E C 1.811 178.403 176.600 -0.013 0.000 0.993 231 E CA 0.969 57.347 56.400 -0.035 0.000 0.819 231 E CB -0.804 28.899 29.700 0.004 0.000 0.745 231 E HN 0.498 nan 8.360 nan 0.000 0.477 232 E N -0.498 119.700 120.200 -0.005 0.000 2.478 232 E HA -0.057 4.297 4.350 0.007 0.000 0.198 232 E C 1.047 177.665 176.600 0.030 0.000 1.046 232 E CA 0.369 56.781 56.400 0.020 0.000 0.870 232 E CB 0.086 29.803 29.700 0.029 0.000 0.818 232 E HN 0.256 nan 8.360 nan 0.000 0.527 233 M N -0.185 119.415 119.600 -0.001 0.000 2.509 233 M HA 0.000 4.484 4.480 0.007 0.000 0.250 233 M C 2.205 178.622 176.300 0.194 0.000 1.132 233 M CA 0.944 56.279 55.300 0.058 0.000 1.080 233 M CB -0.608 31.954 32.600 -0.063 0.000 1.408 233 M HN 0.094 nan 8.290 nan 0.000 0.484 234 T N -2.205 112.428 114.554 0.131 0.000 2.978 234 T HA 0.046 4.400 4.350 0.007 0.000 0.262 234 T C 1.992 176.813 174.700 0.202 0.000 1.063 234 T CA 1.230 63.480 62.100 0.249 0.000 1.140 234 T CB -0.790 68.172 68.868 0.157 0.000 0.886 234 T HN 0.363 nan 8.240 nan 0.000 0.470 235 G N 1.250 110.128 108.800 0.130 0.000 2.446 235 G HA2 -0.283 3.681 3.960 0.007 0.000 0.217 235 G HA3 -0.283 3.681 3.960 0.007 0.000 0.217 235 G C 1.627 176.584 174.900 0.094 0.000 1.168 235 G CA 1.135 46.297 45.100 0.104 0.000 0.771 235 G HN 0.563 nan 8.290 nan 0.000 0.551 236 Q N 0.674 120.524 119.800 0.084 0.000 2.124 236 Q HA 0.130 4.474 4.340 0.007 0.000 0.202 236 Q C 2.635 178.648 176.000 0.022 0.000 0.977 236 Q CA 1.895 57.719 55.803 0.035 0.000 0.850 236 Q CB -0.575 28.191 28.738 0.045 0.000 0.901 236 Q HN 0.384 nan 8.270 nan 0.000 0.429 237 A N 0.135 123.003 122.820 0.081 0.000 1.898 237 A HA -0.128 4.196 4.320 0.007 0.000 0.216 237 A C 2.125 179.734 177.584 0.042 0.000 1.181 237 A CA 1.443 53.478 52.037 -0.003 0.000 0.620 237 A CB -0.709 18.248 19.000 -0.072 0.000 0.819 237 A HN 0.474 nan 8.150 nan 0.000 0.442 238 I N -0.776 119.875 120.570 0.135 0.000 2.226 238 I HA -0.236 3.938 4.170 0.007 0.000 0.245 238 I C 2.455 178.694 176.117 0.202 0.000 1.100 238 I CA 1.271 62.716 61.300 0.241 0.000 1.374 238 I CB -0.269 37.880 38.000 0.250 0.000 1.057 238 I HN 0.424 nan 8.210 nan 0.000 0.413 239 L N 0.885 122.186 121.223 0.131 0.000 1.989 239 L HA -0.207 4.137 4.340 0.007 0.000 0.211 239 L C 2.311 179.223 176.870 0.070 0.000 1.071 239 L CA 1.909 56.821 54.840 0.121 0.000 0.749 239 L CB -0.557 41.534 42.059 0.053 0.000 0.890 239 L HN 0.124 nan 8.230 nan 0.000 0.431 240 L N -1.080 120.135 121.223 -0.014 0.000 2.127 240 L HA -0.236 4.108 4.340 0.007 0.000 0.211 240 L C 2.437 179.310 176.870 0.006 0.000 1.089 240 L CA 1.163 55.967 54.840 -0.060 0.000 0.757 240 L CB -0.510 41.471 42.059 -0.130 0.000 0.899 240 L HN 0.332 nan 8.230 nan 0.000 0.434 241 L N -0.768 120.490 121.223 0.059 0.000 2.395 241 L HA -0.024 4.320 4.340 0.007 0.000 0.218 241 L C 1.621 178.593 176.870 0.170 0.000 1.130 241 L CA -0.075 54.823 54.840 0.097 0.000 0.826 241 L CB -0.294 41.823 42.059 0.096 0.000 0.941 241 L HN 0.317 nan 8.230 nan 0.000 0.451 242 S N -1.621 114.176 115.700 0.161 0.000 2.669 242 S HA 0.079 4.554 4.470 0.007 0.000 0.270 242 S C 0.697 175.299 174.600 0.003 0.000 1.225 242 S CA -0.722 57.531 58.200 0.089 0.000 0.991 242 S CB 1.056 64.310 63.200 0.090 0.000 0.987 242 S HN 0.074 nan 8.310 nan 0.000 0.552 243 D N -0.104 120.224 120.400 -0.121 0.000 2.371 243 D HA -0.020 4.624 4.640 0.007 0.000 0.221 243 D C 1.246 177.438 176.300 -0.181 0.000 0.986 243 D CA 0.749 54.646 54.000 -0.172 0.000 0.899 243 D CB -0.294 40.360 40.800 -0.244 0.000 0.902 243 D HN 0.620 nan 8.370 nan 0.000 0.530 244 H N 0.099 119.169 119.070 -0.000 0.000 2.529 244 H HA 0.184 4.744 4.556 0.007 0.000 0.277 244 H C 1.252 176.619 175.328 0.066 0.000 0.999 244 H CA 0.568 56.651 56.048 0.060 0.000 1.256 244 H CB 0.434 30.299 29.762 0.171 0.000 1.402 244 H HN 0.052 nan 8.280 nan 0.000 0.566 245 A N 1.183 124.084 122.820 0.135 0.000 2.532 245 A HA 0.067 4.391 4.320 0.007 0.000 0.273 245 A C 1.976 179.603 177.584 0.072 0.000 1.342 245 A CA 0.157 52.245 52.037 0.085 0.000 0.929 245 A CB -0.641 18.377 19.000 0.031 0.000 1.051 245 A HN 0.367 nan 8.150 nan 0.000 0.521 246 T N -3.571 111.030 114.554 0.079 0.000 2.897 246 T HA -0.210 4.144 4.350 0.007 0.000 0.271 246 T C 1.205 175.994 174.700 0.149 0.000 1.084 246 T CA 1.500 63.648 62.100 0.080 0.000 1.123 246 T CB -0.446 68.460 68.868 0.064 0.000 0.865 246 T HN 0.449 nan 8.240 nan 0.000 0.496 247 Y N 1.225 121.539 120.300 0.023 0.000 2.607 247 Y HA 0.550 5.103 4.550 0.004 0.000 0.266 247 Y C 0.295 176.223 175.900 0.046 0.000 1.178 247 Y CA -1.344 56.774 58.100 0.031 0.000 1.226 247 Y CB 0.006 38.486 38.460 0.032 0.000 1.144 247 Y HN 0.174 nan 8.280 nan 0.000 0.528 248 M N 0.771 120.408 119.600 0.061 0.000 2.044 248 M HA 0.354 4.838 4.480 0.007 0.000 0.333 248 M C -0.467 175.852 176.300 0.030 0.000 1.004 248 M CA -0.078 55.255 55.300 0.056 0.000 0.954 248 M CB 1.588 34.212 32.600 0.041 0.000 1.468 248 M HN -0.038 nan 8.290 nan 0.000 0.414 249 T N 1.198 115.760 114.554 0.013 0.000 2.982 249 T HA 0.586 4.940 4.350 0.007 0.000 0.321 249 T C 0.566 175.267 174.700 0.002 0.000 1.229 249 T CA 0.600 62.707 62.100 0.012 0.000 1.044 249 T CB 1.565 70.420 68.868 -0.022 0.000 1.184 249 T HN 0.941 nan 8.240 nan 0.000 0.477 250 G N 2.016 110.820 108.800 0.007 0.000 2.184 250 G HA2 -0.142 3.822 3.960 0.007 0.000 0.264 250 G HA3 -0.142 3.822 3.960 0.007 0.000 0.264 250 G C 0.632 175.504 174.900 -0.047 0.000 0.975 250 G CA 0.434 45.515 45.100 -0.031 0.000 0.642 250 G HN 1.208 nan 8.290 nan 0.000 0.536 251 G N -0.571 108.228 108.800 -0.001 0.000 2.562 251 G HA2 0.551 4.515 3.960 0.007 0.000 0.275 251 G HA3 0.551 4.515 3.960 0.007 0.000 0.275 251 G C -0.363 174.336 174.900 -0.334 0.000 1.196 251 G CA 0.322 45.308 45.100 -0.191 0.000 0.908 251 G HN 0.568 nan 8.290 nan 0.000 0.524 252 E N -0.377 119.431 120.200 -0.654 0.000 2.191 252 E HA 0.426 4.780 4.350 0.007 0.000 0.263 252 E C -1.609 174.384 176.600 -1.012 0.000 0.881 252 E CA -0.706 55.295 56.400 -0.664 0.000 0.757 252 E CB 1.074 30.426 29.700 -0.580 0.000 1.147 252 E HN 0.422 nan 8.360 nan 0.000 0.414 253 Y N 4.043 124.097 120.300 -0.411 0.000 2.402 253 Y HA 0.340 4.894 4.550 0.006 0.000 0.332 253 Y C -0.630 175.093 175.900 -0.295 0.000 0.960 253 Y CA -0.757 57.189 58.100 -0.257 0.000 1.228 253 Y CB 0.663 39.059 38.460 -0.106 0.000 1.120 253 Y HN 0.426 nan 8.280 nan 0.000 0.491 254 F N 3.973 123.955 119.950 0.053 0.000 2.412 254 F HA 0.426 4.957 4.527 0.007 0.000 0.348 254 F C 0.462 176.287 175.800 0.042 0.000 1.102 254 F CA -0.460 57.554 58.000 0.025 0.000 1.196 254 F CB 0.739 39.725 39.000 -0.023 0.000 1.144 254 F HN 0.294 nan 8.300 nan 0.000 0.541 255 I N 3.520 124.218 120.570 0.214 0.000 2.862 255 I HA 0.111 4.285 4.170 0.007 0.000 0.285 255 I C -0.261 175.913 176.117 0.095 0.000 1.339 255 I CA -0.155 61.223 61.300 0.130 0.000 1.002 255 I CB 0.390 38.453 38.000 0.106 0.000 1.618 255 I HN 0.616 nan 8.210 nan 0.000 0.593 256 D N 1.959 122.408 120.400 0.081 0.000 2.398 256 D HA 0.065 4.709 4.640 0.007 0.000 0.210 256 D C 1.310 177.609 176.300 -0.001 0.000 1.094 256 D CA 0.287 54.298 54.000 0.018 0.000 0.839 256 D CB 0.856 41.640 40.800 -0.026 0.000 0.963 256 D HN 0.533 nan 8.370 nan 0.000 0.506 257 G N 0.716 109.524 108.800 0.013 0.000 2.168 257 G HA2 -0.202 3.762 3.960 0.007 0.000 0.257 257 G HA3 -0.202 3.762 3.960 0.007 0.000 0.257 257 G C 1.192 176.076 174.900 -0.027 0.000 0.997 257 G CA 0.621 45.730 45.100 0.015 0.000 0.708 257 G HN 1.345 nan 8.290 nan 0.000 0.520 258 G N -1.382 107.369 108.800 -0.081 0.000 2.175 258 G HA2 -0.213 3.751 3.960 0.007 0.000 0.244 258 G HA3 -0.213 3.751 3.960 0.007 0.000 0.244 258 G C 0.931 175.676 174.900 -0.259 0.000 0.982 258 G CA 1.294 46.281 45.100 -0.189 0.000 0.641 258 G HN 1.444 nan 8.290 nan 0.000 0.527 259 Q N 0.354 120.079 119.800 -0.124 0.000 2.135 259 Q HA 0.095 4.439 4.340 0.007 0.000 0.204 259 Q C 2.413 178.341 176.000 -0.119 0.000 0.981 259 Q CA 2.049 57.817 55.803 -0.058 0.000 0.856 259 Q CB -0.379 28.369 28.738 0.017 0.000 0.902 259 Q HN 0.690 nan 8.270 nan 0.000 0.425 260 L N -0.173 120.934 121.223 -0.193 0.000 2.610 260 L HA 0.000 4.344 4.340 0.007 0.000 0.232 260 L C 1.809 178.546 176.870 -0.221 0.000 1.149 260 L CA 0.101 54.809 54.840 -0.221 0.000 0.872 260 L CB -0.255 41.588 42.059 -0.361 0.000 0.992 260 L HN 0.285 nan 8.230 nan 0.000 0.447 261 I N -1.443 118.927 120.570 -0.333 0.000 2.315 261 I HA -0.181 3.993 4.170 0.007 0.000 0.248 261 I C 1.140 177.122 176.117 -0.226 0.000 1.117 261 I CA 1.043 62.101 61.300 -0.405 0.000 1.404 261 I CB -0.066 37.492 38.000 -0.736 0.000 1.071 261 I HN 0.223 nan 8.210 nan 0.000 0.419 262 W N 0.000 121.284 121.300 -0.026 0.000 2.388 262 W HA 0.000 4.664 4.660 0.007 0.000 0.303 262 W CA 0.000 57.337 57.345 -0.014 0.000 1.226 262 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 262 W HN 0.000 nan 8.180 nan 0.000 0.535