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 2p90_1_C DATA FIRST_RESID 7 DATA SEQUENCE RMYELEYPSP EVSGQTAGGP TLIVALQGYA DAGHAVESSS SHLMDALDHR DATA SEQUENCE LIASFNNDEL IDYRSRRPVV VIEHNEVTSM DELNLGLHVV RDNDNKPFLM DATA SEQUENCE LSGPEPDLRW GDFSNAVVDL VEKFGVENTI CLYAAPMTVP HTRPTVVTAH DATA SEQUENCE GNSTDRLKDQ VSXXTRMTVP GSASLMLEKL LKDKGKNVSG YTVHVPHYVS DATA SEQUENCE ASPYPAATLK LLQSIADSAD LNLPLLALER DAEKVHRQLM EQTEESSEIQ DATA SEQUENCE RVVGALEQQY DSELERYR 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.272 176.300 -0.046 0.000 0.893 7 R CA 0.000 56.034 56.100 -0.111 0.000 0.921 7 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 8 M N 1.474 121.065 119.600 -0.015 0.000 2.254 8 M HA 0.189 4.668 4.480 -0.000 0.000 0.265 8 M C 0.521 176.928 176.300 0.177 0.000 1.066 8 M CA 1.249 56.681 55.300 0.220 0.000 1.123 8 M CB -0.507 32.376 32.600 0.472 0.000 1.388 8 M HN 0.309 nan 8.290 nan 0.000 0.425 9 Y N -2.680 117.526 120.300 -0.155 0.000 2.655 9 Y HA 0.709 5.259 4.550 -0.000 0.000 0.336 9 Y C -1.094 174.665 175.900 -0.234 0.000 1.154 9 Y CA -1.919 55.929 58.100 -0.419 0.000 1.055 9 Y CB 1.006 38.771 38.460 -1.158 0.000 1.295 9 Y HN -0.064 nan 8.280 nan 0.000 0.465 10 E N 1.318 121.513 120.200 -0.008 0.000 2.246 10 E HA 0.463 4.813 4.350 -0.000 0.000 0.266 10 E C -2.052 174.606 176.600 0.096 0.000 0.880 10 E CA -0.679 55.718 56.400 -0.004 0.000 0.762 10 E CB 1.431 31.124 29.700 -0.010 0.000 1.180 10 E HN 0.705 nan 8.360 nan 0.000 0.416 11 L N 3.671 124.969 121.223 0.125 0.000 2.410 11 L HA 0.263 4.603 4.340 -0.000 0.000 0.273 11 L C 0.159 177.097 176.870 0.113 0.000 1.144 11 L CA 0.080 55.008 54.840 0.145 0.000 0.863 11 L CB 0.633 42.800 42.059 0.180 0.000 1.140 11 L HN 0.639 nan 8.230 nan 0.000 0.463 12 E N 2.768 123.020 120.200 0.087 0.000 2.413 12 E HA 0.023 4.373 4.350 -0.000 0.000 0.263 12 E C -1.418 175.266 176.600 0.139 0.000 1.015 12 E CA 0.602 57.055 56.400 0.088 0.000 0.916 12 E CB 0.228 29.947 29.700 0.033 0.000 0.947 12 E HN 0.332 nan 8.360 nan 0.000 0.440 13 Y N 4.343 124.655 120.300 0.019 0.000 2.361 13 Y HA 0.422 4.972 4.550 -0.000 0.000 0.337 13 Y C -2.030 173.878 175.900 0.013 0.000 0.965 13 Y CA -2.250 55.861 58.100 0.017 0.000 1.091 13 Y CB 1.022 39.489 38.460 0.013 0.000 1.182 13 Y HN 0.524 nan 8.280 nan 0.000 0.450 14 P HA 0.139 nan 4.420 nan 0.000 0.272 14 P C -0.645 176.489 177.300 -0.278 0.000 1.223 14 P CA -0.332 62.280 63.100 -0.813 0.000 0.784 14 P CB 1.251 32.561 31.700 -0.649 0.000 0.923 15 S N 2.349 117.941 115.700 -0.180 0.000 2.531 15 S HA 0.246 4.716 4.470 -0.000 0.000 0.279 15 S C -1.866 172.719 174.600 -0.026 0.000 1.305 15 S CA -1.105 57.078 58.200 -0.029 0.000 1.058 15 S CB -0.530 62.697 63.200 0.045 0.000 0.899 15 S HN 0.304 nan 8.310 nan 0.000 0.493 16 P HA 0.253 nan 4.420 nan 0.000 0.272 16 P C -0.636 176.686 177.300 0.038 0.000 1.223 16 P CA -0.358 62.740 63.100 -0.003 0.000 0.784 16 P CB 0.484 32.176 31.700 -0.013 0.000 0.923 17 E N 1.063 121.275 120.200 0.019 0.000 2.283 17 E HA 0.238 4.588 4.350 -0.000 0.000 0.278 17 E C -0.917 175.710 176.600 0.045 0.000 1.027 17 E CA -0.543 55.878 56.400 0.036 0.000 0.843 17 E CB 0.586 30.292 29.700 0.010 0.000 1.062 17 E HN 0.093 nan 8.360 nan 0.000 0.401 18 V N 4.615 124.577 119.914 0.080 0.000 2.247 18 V HA 0.221 4.341 4.120 -0.000 0.000 0.262 18 V C -0.515 175.611 176.094 0.053 0.000 1.096 18 V CA -0.526 61.816 62.300 0.071 0.000 0.895 18 V CB 0.095 31.994 31.823 0.127 0.000 1.141 18 V HN 0.676 nan 8.190 nan 0.000 0.478 19 S N 2.413 118.132 115.700 0.032 0.000 2.434 19 S HA 0.597 5.067 4.470 -0.000 0.000 0.318 19 S C 0.429 175.046 174.600 0.028 0.000 1.062 19 S CA -0.475 57.740 58.200 0.026 0.000 1.116 19 S CB 1.316 64.524 63.200 0.015 0.000 0.977 19 S HN 0.746 nan 8.310 nan 0.000 0.480 20 G N 1.983 110.803 108.800 0.033 0.000 2.338 20 G HA2 0.224 4.184 3.960 -0.000 0.000 0.295 20 G HA3 0.224 4.184 3.960 -0.000 0.000 0.295 20 G C 0.600 175.516 174.900 0.026 0.000 1.132 20 G CA -0.577 44.544 45.100 0.034 0.000 0.922 20 G HN 0.758 nan 8.290 nan 0.000 0.427 21 Q N 0.731 120.545 119.800 0.024 0.000 2.297 21 Q HA -0.100 4.240 4.340 -0.000 0.000 0.208 21 Q C 1.554 177.567 176.000 0.021 0.000 0.981 21 Q CA 1.195 57.010 55.803 0.020 0.000 0.876 21 Q CB -0.059 28.690 28.738 0.018 0.000 0.921 21 Q HN 0.714 nan 8.270 nan 0.000 0.446 22 T N -1.468 113.103 114.554 0.027 0.000 2.749 22 T HA 0.574 4.924 4.350 -0.000 0.000 0.295 22 T C -0.134 174.583 174.700 0.029 0.000 0.936 22 T CA -0.528 61.589 62.100 0.028 0.000 1.060 22 T CB 1.523 70.412 68.868 0.035 0.000 0.904 22 T HN 0.156 nan 8.240 nan 0.000 0.500 23 A N 2.943 125.777 122.820 0.024 0.000 2.286 23 A HA 0.883 5.203 4.320 -0.000 0.000 0.286 23 A C 0.975 178.574 177.584 0.025 0.000 1.097 23 A CA -0.027 52.023 52.037 0.022 0.000 0.821 23 A CB -0.299 18.711 19.000 0.017 0.000 1.076 23 A HN 2.349 nan 8.150 nan 0.000 0.490 24 G N -0.747 108.068 108.800 0.025 0.000 2.712 24 G HA2 0.441 4.401 3.960 -0.000 0.000 0.686 24 G HA3 0.441 4.401 3.960 -0.000 0.000 0.686 24 G C 0.201 175.123 174.900 0.036 0.000 1.181 24 G CA -0.164 44.952 45.100 0.027 0.000 0.762 24 G HN 1.870 nan 8.290 nan 0.000 0.641 25 G N 1.792 110.615 108.800 0.038 0.000 2.569 25 G HA2 0.691 4.651 3.960 -0.000 0.000 0.249 25 G HA3 0.691 4.651 3.960 -0.000 0.000 0.249 25 G C -1.292 173.643 174.900 0.059 0.000 1.216 25 G CA -0.157 44.973 45.100 0.050 0.000 0.845 25 G HN 0.725 nan 8.290 nan 0.000 0.568 26 P HA 0.171 nan 4.420 nan 0.000 0.272 26 P C 0.269 177.616 177.300 0.079 0.000 1.230 26 P CA -0.125 63.031 63.100 0.092 0.000 0.788 26 P CB 0.793 32.554 31.700 0.102 0.000 0.949 27 T N 0.257 114.865 114.554 0.090 0.000 2.882 27 T HA 0.383 4.733 4.350 -0.000 0.000 0.287 27 T C -0.308 174.445 174.700 0.088 0.000 0.992 27 T CA -0.728 61.407 62.100 0.059 0.000 1.076 27 T CB 0.237 69.111 68.868 0.010 0.000 0.961 27 T HN 0.248 nan 8.240 nan 0.000 0.490 28 L N 4.678 125.923 121.223 0.038 0.000 2.275 28 L HA 0.653 4.993 4.340 -0.000 0.000 0.288 28 L C -1.035 175.835 176.870 -0.001 0.000 1.046 28 L CA -0.553 54.305 54.840 0.029 0.000 0.805 28 L CB 0.480 42.532 42.059 -0.011 0.000 1.193 28 L HN 0.704 nan 8.230 nan 0.000 0.426 29 I N 5.657 126.253 120.570 0.043 0.000 2.336 29 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 29 I C -0.519 175.583 176.117 -0.025 0.000 0.991 29 I CA -0.247 61.047 61.300 -0.009 0.000 1.227 29 I CB 1.768 39.792 38.000 0.040 0.000 1.366 29 I HN 0.265 nan 8.210 nan 0.000 0.466 30 V N 6.199 126.062 119.914 -0.086 0.000 2.347 30 V HA 0.717 4.837 4.120 -0.000 0.000 0.280 30 V C 0.171 176.190 176.094 -0.124 0.000 1.021 30 V CA -0.494 61.746 62.300 -0.099 0.000 0.847 30 V CB 1.261 33.010 31.823 -0.125 0.000 0.990 30 V HN 0.817 nan 8.190 nan 0.000 0.444 31 A N 7.007 129.775 122.820 -0.087 0.000 2.893 31 A HA 0.714 5.034 4.320 -0.000 0.000 0.333 31 A C -0.770 176.767 177.584 -0.079 0.000 1.152 31 A CA -0.358 51.626 52.037 -0.089 0.000 0.782 31 A CB 0.242 19.217 19.000 -0.042 0.000 1.108 31 A HN 0.759 nan 8.150 nan 0.000 0.469 32 L N 2.012 123.169 121.223 -0.110 0.000 2.265 32 L HA 0.393 4.733 4.340 -0.000 0.000 0.289 32 L C 0.397 177.227 176.870 -0.066 0.000 1.033 32 L CA -0.601 54.180 54.840 -0.098 0.000 0.814 32 L CB 1.508 43.484 42.059 -0.139 0.000 1.203 32 L HN 0.623 nan 8.230 nan 0.000 0.423 33 Q N 2.303 122.074 119.800 -0.049 0.000 2.286 33 Q HA 0.358 4.698 4.340 -0.000 0.000 0.257 33 Q C 0.650 176.643 176.000 -0.012 0.000 0.941 33 Q CA 0.781 56.568 55.803 -0.027 0.000 0.912 33 Q CB 1.536 30.259 28.738 -0.026 0.000 1.192 33 Q HN 0.904 nan 8.270 nan 0.000 0.410 34 G N 3.276 112.088 108.800 0.019 0.000 2.370 34 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.174 34 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.174 34 G C -0.144 174.845 174.900 0.148 0.000 1.002 34 G CA 0.217 45.347 45.100 0.051 0.000 0.730 34 G HN 0.631 nan 8.290 nan 0.000 0.497 35 Y N 0.382 120.681 120.300 -0.001 0.000 2.886 35 Y HA 0.682 5.232 4.550 -0.000 0.000 0.244 35 Y C 1.026 176.960 175.900 0.057 0.000 1.017 35 Y CA 1.125 59.250 58.100 0.042 0.000 1.389 35 Y CB 0.509 39.003 38.460 0.057 0.000 1.477 35 Y HN 0.669 nan 8.280 nan 0.000 0.466 36 A N 1.000 123.740 122.820 -0.133 0.000 2.763 36 A HA 0.460 4.780 4.320 -0.000 0.000 0.325 36 A C -1.226 176.326 177.584 -0.053 0.000 1.209 36 A CA -0.421 51.489 52.037 -0.213 0.000 0.764 36 A CB -0.198 18.706 19.000 -0.160 0.000 1.120 36 A HN 0.423 nan 8.150 nan 0.000 0.463 37 D N 1.871 122.224 120.400 -0.077 0.000 2.593 37 D HA 0.261 4.901 4.640 -0.000 0.000 0.241 37 D C 0.794 177.052 176.300 -0.071 0.000 1.257 37 D CA 0.178 54.134 54.000 -0.074 0.000 0.828 37 D CB 0.999 41.725 40.800 -0.123 0.000 1.049 37 D HN 0.657 nan 8.370 nan 0.000 0.490 38 A N 0.176 122.976 122.820 -0.034 0.000 2.567 38 A HA 0.369 4.689 4.320 -0.000 0.000 0.240 38 A C 1.655 179.282 177.584 0.072 0.000 1.053 38 A CA 0.933 52.969 52.037 -0.001 0.000 0.755 38 A CB -0.071 18.920 19.000 -0.015 0.000 0.978 38 A HN 0.423 nan 8.150 nan 0.000 0.507 39 G N 1.876 110.758 108.800 0.137 0.000 2.200 39 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.267 39 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.267 39 G C 0.494 175.608 174.900 0.356 0.000 0.993 39 G CA 0.977 46.228 45.100 0.253 0.000 0.701 39 G HN 1.990 nan 8.290 nan 0.000 0.524 40 H N -2.969 116.125 119.070 0.040 0.000 2.861 40 H HA -0.289 4.267 4.556 -0.000 0.000 0.289 40 H C 1.979 177.327 175.328 0.032 0.000 1.176 40 H CA 0.612 56.679 56.048 0.031 0.000 1.146 40 H CB -1.573 28.207 29.762 0.030 0.000 1.330 40 H HN 1.198 nan 8.280 nan 0.000 0.379 41 A N 0.317 123.218 122.820 0.135 0.000 2.014 41 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 41 A C 2.378 179.997 177.584 0.058 0.000 1.163 41 A CA 1.342 53.437 52.037 0.095 0.000 0.652 41 A CB -0.036 19.022 19.000 0.097 0.000 0.808 41 A HN 0.222 nan 8.150 nan 0.000 0.449 42 V N -0.277 119.660 119.914 0.040 0.000 2.302 42 V HA -0.186 3.934 4.120 -0.000 0.000 0.243 42 V C 2.469 178.570 176.094 0.011 0.000 1.036 42 V CA 1.970 64.275 62.300 0.008 0.000 1.020 42 V CB -0.573 31.237 31.823 -0.022 0.000 0.657 42 V HN 0.754 nan 8.190 nan 0.000 0.453 43 E N 0.289 120.502 120.200 0.022 0.000 2.110 43 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 43 E C 2.258 178.888 176.600 0.049 0.000 0.988 43 E CA 1.566 57.984 56.400 0.029 0.000 0.804 43 E CB -0.043 29.680 29.700 0.038 0.000 0.745 43 E HN 0.562 nan 8.360 nan 0.000 0.458 44 S N 0.126 115.868 115.700 0.070 0.000 2.402 44 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 44 S C 2.044 176.687 174.600 0.070 0.000 1.021 44 S CA 0.908 59.151 58.200 0.071 0.000 0.974 44 S CB -0.049 63.192 63.200 0.068 0.000 0.800 44 S HN 0.209 nan 8.310 nan 0.000 0.484 45 S N 1.896 117.625 115.700 0.048 0.000 2.348 45 S HA -0.122 4.348 4.470 -0.000 0.000 0.221 45 S C 2.407 177.052 174.600 0.074 0.000 1.033 45 S CA 1.539 59.768 58.200 0.049 0.000 1.010 45 S CB -0.447 62.766 63.200 0.023 0.000 0.891 45 S HN 0.781 nan 8.310 nan 0.000 0.442 46 S N 2.131 117.856 115.700 0.041 0.000 2.368 46 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 46 S C 2.092 176.686 174.600 -0.010 0.000 1.029 46 S CA 1.332 59.543 58.200 0.019 0.000 0.988 46 S CB -0.791 62.406 63.200 -0.006 0.000 0.838 46 S HN 0.609 nan 8.310 nan 0.000 0.462 47 S N 1.624 117.327 115.700 0.005 0.000 2.383 47 S HA -0.234 4.236 4.470 -0.000 0.000 0.227 47 S C 2.000 176.602 174.600 0.003 0.000 1.026 47 S CA 1.097 59.287 58.200 -0.016 0.000 0.981 47 S CB -1.272 61.933 63.200 0.008 0.000 0.818 47 S HN 0.728 nan 8.310 nan 0.000 0.472 48 H N 1.904 120.963 119.070 -0.020 0.000 2.319 48 H HA 0.011 4.567 4.556 -0.000 0.000 0.299 48 H C 2.038 177.367 175.328 0.002 0.000 1.092 48 H CA 1.948 57.992 56.048 -0.007 0.000 1.302 48 H CB -0.319 29.443 29.762 0.001 0.000 1.373 48 H HN 0.420 nan 8.280 nan 0.000 0.497 49 L N -0.195 121.075 121.223 0.077 0.000 2.056 49 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 49 L C 2.954 179.793 176.870 -0.052 0.000 1.078 49 L CA 1.058 55.937 54.840 0.064 0.000 0.749 49 L CB -0.325 41.850 42.059 0.193 0.000 0.901 49 L HN 0.243 nan 8.230 nan 0.000 0.433 50 M N -0.057 119.448 119.600 -0.158 0.000 2.117 50 M HA -0.225 4.255 4.480 -0.000 0.000 0.262 50 M C 1.686 177.911 176.300 -0.126 0.000 1.065 50 M CA 1.780 56.869 55.300 -0.353 0.000 1.114 50 M CB -0.268 32.030 32.600 -0.503 0.000 1.361 50 M HN 0.125 nan 8.290 nan 0.000 0.408 51 D N -0.423 119.905 120.400 -0.120 0.000 2.117 51 D HA -0.047 4.593 4.640 -0.000 0.000 0.198 51 D C 1.753 178.001 176.300 -0.087 0.000 0.982 51 D CA 1.706 55.655 54.000 -0.085 0.000 0.828 51 D CB -0.199 40.530 40.800 -0.119 0.000 0.967 51 D HN 0.446 nan 8.370 nan 0.000 0.464 52 A N -0.489 122.234 122.820 -0.162 0.000 2.195 52 A HA 0.251 4.570 4.320 -0.000 0.000 0.210 52 A C 0.874 178.439 177.584 -0.033 0.000 1.165 52 A CA 0.188 52.144 52.037 -0.134 0.000 0.806 52 A CB 0.161 19.009 19.000 -0.254 0.000 0.847 52 A HN 0.123 nan 8.150 nan 0.000 0.482 53 L N -1.174 120.062 121.223 0.022 0.000 2.333 53 L HA 0.386 4.726 4.340 -0.000 0.000 0.263 53 L C -0.905 176.002 176.870 0.061 0.000 1.014 53 L CA -1.079 53.791 54.840 0.050 0.000 0.820 53 L CB 1.814 43.922 42.059 0.081 0.000 1.352 53 L HN 0.102 nan 8.230 nan 0.000 0.421 54 D N 0.102 120.495 120.400 -0.012 0.000 2.383 54 D HA 0.273 4.913 4.640 -0.000 0.000 0.252 54 D C -0.876 175.371 176.300 -0.087 0.000 1.166 54 D CA 0.311 54.248 54.000 -0.104 0.000 0.879 54 D CB 0.424 41.169 40.800 -0.093 0.000 1.164 54 D HN 0.503 nan 8.370 nan 0.000 0.462 55 H N 0.419 119.430 119.070 -0.098 0.000 2.768 55 H HA 0.715 5.271 4.556 -0.000 0.000 0.371 55 H C -0.823 174.490 175.328 -0.024 0.000 1.151 55 H CA -1.250 54.731 56.048 -0.112 0.000 1.165 55 H CB 1.090 30.730 29.762 -0.204 0.000 1.722 55 H HN 0.209 nan 8.280 nan 0.000 0.543 56 R N 1.319 121.881 120.500 0.103 0.000 2.686 56 R HA 0.349 4.689 4.340 -0.000 0.000 0.283 56 R C -1.297 175.099 176.300 0.159 0.000 0.978 56 R CA -1.306 54.851 56.100 0.096 0.000 0.897 56 R CB 2.347 32.644 30.300 -0.005 0.000 1.192 56 R HN 0.505 nan 8.270 nan 0.000 0.457 57 L N 3.750 125.046 121.223 0.121 0.000 2.418 57 L HA 0.195 4.535 4.340 -0.000 0.000 0.274 57 L C 0.324 177.116 176.870 -0.131 0.000 1.135 57 L CA 0.720 55.496 54.840 -0.106 0.000 0.870 57 L CB 0.406 42.447 42.059 -0.029 0.000 1.154 57 L HN 0.755 nan 8.230 nan 0.000 0.462 58 I N 3.755 124.187 120.570 -0.231 0.000 2.685 58 I HA 0.264 4.434 4.170 -0.000 0.000 0.251 58 I C 0.678 176.717 176.117 -0.130 0.000 1.102 58 I CA 0.553 61.743 61.300 -0.183 0.000 1.442 58 I CB 0.036 37.816 38.000 -0.366 0.000 1.194 58 I HN 0.710 nan 8.210 nan 0.000 0.448 59 A N -0.151 122.552 122.820 -0.195 0.000 2.515 59 A HA 0.720 5.039 4.320 -0.000 0.000 0.298 59 A C -0.824 176.688 177.584 -0.120 0.000 1.059 59 A CA -0.280 51.669 52.037 -0.147 0.000 0.698 59 A CB 1.575 20.404 19.000 -0.285 0.000 1.289 59 A HN -0.008 nan 8.150 nan 0.000 0.404 60 S N 0.907 116.574 115.700 -0.055 0.000 2.456 60 S HA 0.639 5.109 4.470 -0.000 0.000 0.316 60 S C -0.674 173.942 174.600 0.026 0.000 1.089 60 S CA -0.204 58.021 58.200 0.043 0.000 1.101 60 S CB 0.104 63.341 63.200 0.061 0.000 0.995 60 S HN 0.434 nan 8.310 nan 0.000 0.468 61 F N 2.713 122.748 119.950 0.142 0.000 2.450 61 F HA 0.228 4.755 4.527 -0.000 0.000 0.339 61 F C 1.262 177.145 175.800 0.139 0.000 1.146 61 F CA -0.356 57.761 58.000 0.196 0.000 1.267 61 F CB 0.521 39.655 39.000 0.223 0.000 1.178 61 F HN 0.400 nan 8.300 nan 0.000 0.585 62 N N 2.455 121.326 118.700 0.285 0.000 2.402 62 N HA 0.027 4.767 4.740 -0.000 0.000 0.252 62 N C 0.523 176.144 175.510 0.184 0.000 1.118 62 N CA 0.065 53.228 53.050 0.188 0.000 0.945 62 N CB 0.090 38.658 38.487 0.135 0.000 1.147 62 N HN 0.444 nan 8.380 nan 0.000 0.495 63 N N 2.399 121.197 118.700 0.163 0.000 2.364 63 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 63 N C 0.362 175.956 175.510 0.141 0.000 1.022 63 N CA 0.735 53.847 53.050 0.104 0.000 0.883 63 N CB 0.158 38.705 38.487 0.100 0.000 0.965 63 N HN 0.570 nan 8.380 nan 0.000 0.438 64 D N 0.652 121.184 120.400 0.220 0.000 2.219 64 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 64 D C 1.486 177.877 176.300 0.152 0.000 0.970 64 D CA 0.755 54.896 54.000 0.235 0.000 0.851 64 D CB 0.027 40.932 40.800 0.175 0.000 0.943 64 D HN 0.284 nan 8.370 nan 0.000 0.488 65 E N -0.360 119.914 120.200 0.124 0.000 2.285 65 E HA 0.033 4.382 4.350 -0.000 0.000 0.194 65 E C 1.848 178.498 176.600 0.083 0.000 0.997 65 E CA 0.341 56.806 56.400 0.108 0.000 0.845 65 E CB 0.420 30.201 29.700 0.133 0.000 0.782 65 E HN 0.368 nan 8.360 nan 0.000 0.491 66 L N -0.311 120.942 121.223 0.051 0.000 2.840 66 L HA 0.203 4.543 4.340 -0.000 0.000 0.249 66 L C 0.243 177.058 176.870 -0.092 0.000 1.119 66 L CA -0.027 54.810 54.840 -0.006 0.000 0.930 66 L CB 0.973 43.025 42.059 -0.010 0.000 1.295 66 L HN -0.075 nan 8.230 nan 0.000 0.534 67 I N 0.432 120.902 120.570 -0.166 0.000 2.433 67 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 67 I C -0.653 175.292 176.117 -0.287 0.000 1.001 67 I CA -0.376 60.718 61.300 -0.344 0.000 1.119 67 I CB 1.689 39.256 38.000 -0.721 0.000 1.289 67 I HN -0.100 nan 8.210 nan 0.000 0.438 68 D N 5.772 126.065 120.400 -0.177 0.000 2.422 68 D HA 0.098 4.738 4.640 -0.000 0.000 0.227 68 D C 0.565 176.837 176.300 -0.047 0.000 1.190 68 D CA -0.087 53.879 54.000 -0.057 0.000 0.905 68 D CB 0.470 41.252 40.800 -0.031 0.000 1.034 68 D HN 0.332 nan 8.370 nan 0.000 0.507 69 Y N 2.429 122.733 120.300 0.007 0.000 2.314 69 Y HA -0.018 4.532 4.550 -0.000 0.000 0.293 69 Y C 2.448 178.352 175.900 0.008 0.000 1.129 69 Y CA 0.672 58.777 58.100 0.010 0.000 1.201 69 Y CB 0.132 38.599 38.460 0.012 0.000 0.999 69 Y HN 0.286 nan 8.280 nan 0.000 0.541 70 R N -0.938 119.661 120.500 0.164 0.000 2.189 70 R HA -0.124 4.216 4.340 -0.000 0.000 0.223 70 R C 2.486 178.820 176.300 0.058 0.000 1.092 70 R CA 1.110 57.264 56.100 0.091 0.000 0.989 70 R CB -0.298 30.040 30.300 0.064 0.000 0.876 70 R HN 0.142 nan 8.270 nan 0.000 0.457 71 S N 0.092 115.819 115.700 0.045 0.000 2.371 71 S HA -0.022 4.448 4.470 -0.000 0.000 0.224 71 S C 1.767 176.378 174.600 0.018 0.000 1.029 71 S CA 0.926 59.138 58.200 0.020 0.000 0.978 71 S CB 0.175 63.374 63.200 -0.001 0.000 0.833 71 S HN 0.228 nan 8.310 nan 0.000 0.466 72 R N 0.481 120.991 120.500 0.017 0.000 2.206 72 R HA 0.263 4.603 4.340 -0.000 0.000 0.198 72 R C -0.011 176.314 176.300 0.042 0.000 0.986 72 R CA 0.050 56.156 56.100 0.010 0.000 1.029 72 R CB -0.292 29.987 30.300 -0.035 0.000 0.966 72 R HN 0.371 nan 8.270 nan 0.000 0.487 73 R N 1.119 121.667 120.500 0.079 0.000 3.022 73 R HA -0.115 4.225 4.340 -0.000 0.000 0.248 73 R C -2.244 174.102 176.300 0.077 0.000 0.874 73 R CA -0.025 56.126 56.100 0.084 0.000 0.626 73 R CB -1.973 28.361 30.300 0.057 0.000 1.255 73 R HN 0.202 nan 8.270 nan 0.000 0.496 74 P HA -0.024 nan 4.420 nan 0.000 0.262 74 P C 0.393 177.732 177.300 0.065 0.000 1.182 74 P CA -0.046 63.105 63.100 0.085 0.000 0.761 74 P CB 0.563 32.336 31.700 0.121 0.000 0.795 75 V N 4.826 124.770 119.914 0.050 0.000 2.673 75 V HA 0.003 4.122 4.120 -0.000 0.000 0.303 75 V C 0.641 176.756 176.094 0.036 0.000 1.046 75 V CA 0.337 62.660 62.300 0.039 0.000 1.126 75 V CB 0.940 32.783 31.823 0.034 0.000 0.934 75 V HN 0.242 nan 8.190 nan 0.000 0.487 76 V N 5.874 125.805 119.914 0.029 0.000 2.513 76 V HA 0.424 4.544 4.120 -0.000 0.000 0.299 76 V C -0.151 175.953 176.094 0.016 0.000 1.035 76 V CA -0.555 61.759 62.300 0.023 0.000 0.889 76 V CB 2.091 33.927 31.823 0.021 0.000 0.988 76 V HN 0.582 nan 8.190 nan 0.000 0.440 77 V N 6.308 126.230 119.914 0.013 0.000 2.398 77 V HA 0.493 4.613 4.120 -0.000 0.000 0.286 77 V C -0.211 175.882 176.094 -0.001 0.000 1.026 77 V CA -0.350 61.952 62.300 0.003 0.000 0.868 77 V CB 1.539 33.364 31.823 0.002 0.000 0.982 77 V HN 0.653 nan 8.190 nan 0.000 0.443 78 I N 5.812 126.376 120.570 -0.011 0.000 2.362 78 I HA 0.555 4.725 4.170 -0.000 0.000 0.289 78 I C 0.001 176.090 176.117 -0.045 0.000 0.994 78 I CA -0.041 61.250 61.300 -0.015 0.000 1.158 78 I CB 1.272 39.268 38.000 -0.008 0.000 1.315 78 I HN 0.832 nan 8.210 nan 0.000 0.451 79 E N 4.065 124.229 120.200 -0.060 0.000 2.392 79 E HA 0.411 4.761 4.350 -0.000 0.000 0.279 79 E C -0.728 175.801 176.600 -0.117 0.000 0.964 79 E CA -0.914 55.386 56.400 -0.167 0.000 0.777 79 E CB 1.115 30.641 29.700 -0.291 0.000 1.249 79 E HN 0.678 nan 8.360 nan 0.000 0.449 80 H N 0.793 119.867 119.070 0.007 0.000 2.820 80 H HA -0.196 4.360 4.556 -0.000 0.000 0.295 80 H C -0.426 174.905 175.328 0.006 0.000 1.187 80 H CA 0.734 56.786 56.048 0.006 0.000 1.144 80 H CB -1.722 28.044 29.762 0.006 0.000 1.354 80 H HN 0.874 nan 8.280 nan 0.000 0.395 81 N N -0.434 118.302 118.700 0.061 0.000 2.741 81 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 81 N C -0.859 174.673 175.510 0.038 0.000 1.115 81 N CA 1.727 54.800 53.050 0.040 0.000 0.724 81 N CB -0.163 38.350 38.487 0.043 0.000 1.090 81 N HN 0.767 nan 8.380 nan 0.000 0.558 82 E N -1.296 118.928 120.200 0.040 0.000 2.408 82 E HA 0.375 4.725 4.350 -0.000 0.000 0.275 82 E C -0.620 175.995 176.600 0.025 0.000 0.935 82 E CA -0.986 55.435 56.400 0.034 0.000 0.775 82 E CB 2.044 31.771 29.700 0.046 0.000 1.277 82 E HN -0.105 nan 8.360 nan 0.000 0.455 83 V N 2.276 122.202 119.914 0.020 0.000 2.425 83 V HA -0.045 4.075 4.120 -0.000 0.000 0.276 83 V C 1.341 177.449 176.094 0.024 0.000 1.017 83 V CA 1.064 63.374 62.300 0.017 0.000 1.062 83 V CB 0.147 31.979 31.823 0.014 0.000 0.997 83 V HN 0.912 nan 8.190 nan 0.000 0.476 84 T N 0.323 114.891 114.554 0.024 0.000 3.037 84 T HA 0.189 4.539 4.350 -0.000 0.000 0.252 84 T C 0.672 175.390 174.700 0.030 0.000 1.073 84 T CA 0.333 62.453 62.100 0.033 0.000 1.091 84 T CB 0.442 69.336 68.868 0.042 0.000 0.935 84 T HN 0.529 nan 8.240 nan 0.000 0.488 85 S N -0.001 115.714 115.700 0.025 0.000 2.548 85 S HA 0.638 5.108 4.470 -0.000 0.000 0.278 85 S C -1.756 172.860 174.600 0.028 0.000 1.150 85 S CA -0.859 57.357 58.200 0.027 0.000 0.907 85 S CB 1.643 64.859 63.200 0.025 0.000 1.108 85 S HN 0.493 nan 8.310 nan 0.000 0.459 86 M N 3.615 123.235 119.600 0.034 0.000 2.263 86 M HA 0.424 4.904 4.480 -0.000 0.000 0.295 86 M C -1.301 175.028 176.300 0.049 0.000 1.028 86 M CA -0.541 54.783 55.300 0.040 0.000 0.921 86 M CB 1.506 34.129 32.600 0.039 0.000 1.601 86 M HN 0.641 nan 8.290 nan 0.000 0.440 87 D N 3.362 123.793 120.400 0.052 0.000 2.472 87 D HA -0.037 4.603 4.640 -0.000 0.000 0.248 87 D C 0.381 176.724 176.300 0.073 0.000 1.174 87 D CA 0.871 54.905 54.000 0.056 0.000 0.883 87 D CB 0.844 41.675 40.800 0.052 0.000 1.149 87 D HN 0.755 nan 8.370 nan 0.000 0.488 88 E N 3.176 123.419 120.200 0.071 0.000 2.427 88 E HA 0.031 4.381 4.350 -0.000 0.000 0.196 88 E C 0.756 177.410 176.600 0.091 0.000 1.028 88 E CA -0.171 56.281 56.400 0.086 0.000 0.864 88 E CB 0.006 29.753 29.700 0.079 0.000 0.813 88 E HN 0.549 nan 8.360 nan 0.000 0.514 89 L N 1.974 123.239 121.223 0.070 0.000 3.739 89 L HA -0.238 4.102 4.340 -0.000 0.000 0.442 89 L C -0.063 176.840 176.870 0.056 0.000 1.241 89 L CA -0.344 54.526 54.840 0.049 0.000 0.819 89 L CB -1.704 40.373 42.059 0.029 0.000 1.679 89 L HN 0.257 nan 8.230 nan 0.000 0.889 90 N N 1.241 119.986 118.700 0.074 0.000 2.447 90 N HA 0.286 5.026 4.740 -0.000 0.000 0.263 90 N C -0.405 175.165 175.510 0.100 0.000 1.226 90 N CA -0.090 53.020 53.050 0.101 0.000 0.906 90 N CB 0.698 39.257 38.487 0.120 0.000 1.060 90 N HN 0.291 nan 8.380 nan 0.000 0.468 91 L N 3.544 124.846 121.223 0.131 0.000 2.295 91 L HA 0.759 5.099 4.340 -0.000 0.000 0.281 91 L C -0.058 176.979 176.870 0.278 0.000 1.018 91 L CA -0.265 54.654 54.840 0.132 0.000 0.841 91 L CB 0.765 42.851 42.059 0.044 0.000 1.218 91 L HN 0.569 nan 8.230 nan 0.000 0.424 92 G N 3.931 112.854 108.800 0.205 0.000 2.660 92 G HA2 0.550 4.510 3.960 -0.000 0.000 0.294 92 G HA3 0.550 4.510 3.960 -0.000 0.000 0.294 92 G C -2.184 172.729 174.900 0.021 0.000 1.369 92 G CA -0.750 44.424 45.100 0.123 0.000 0.912 92 G HN 0.545 nan 8.290 nan 0.000 0.479 93 L N 0.866 122.020 121.223 -0.115 0.000 2.282 93 L HA 0.702 5.042 4.340 -0.000 0.000 0.288 93 L C -0.639 175.980 176.870 -0.418 0.000 1.033 93 L CA -0.755 53.974 54.840 -0.185 0.000 0.807 93 L CB 0.665 42.595 42.059 -0.214 0.000 1.209 93 L HN 0.609 nan 8.230 nan 0.000 0.423 94 H N 2.383 121.378 119.070 -0.125 0.000 2.621 94 H HA 0.619 5.175 4.556 -0.000 0.000 0.360 94 H C -0.948 174.253 175.328 -0.211 0.000 1.163 94 H CA -0.589 55.378 56.048 -0.136 0.000 1.194 94 H CB 2.154 31.857 29.762 -0.099 0.000 1.649 94 H HN 0.451 nan 8.280 nan 0.000 0.532 95 V N 3.425 123.293 119.914 -0.077 0.000 2.439 95 V HA 0.496 4.616 4.120 -0.000 0.000 0.282 95 V C -0.941 175.033 176.094 -0.201 0.000 1.039 95 V CA -0.314 61.888 62.300 -0.164 0.000 0.913 95 V CB 0.713 32.463 31.823 -0.122 0.000 0.983 95 V HN 0.531 nan 8.190 nan 0.000 0.460 96 V N 7.605 127.230 119.914 -0.483 0.000 2.680 96 V HA 0.658 4.778 4.120 -0.000 0.000 0.309 96 V C -0.222 175.582 176.094 -0.484 0.000 1.052 96 V CA -0.949 61.007 62.300 -0.574 0.000 0.908 96 V CB 2.135 33.296 31.823 -1.104 0.000 1.001 96 V HN 0.838 nan 8.190 nan 0.000 0.431 97 R N 2.582 122.976 120.500 -0.177 0.000 2.294 97 R HA 0.404 4.744 4.340 -0.000 0.000 0.319 97 R C -0.634 175.736 176.300 0.116 0.000 0.984 97 R CA -0.655 55.437 56.100 -0.014 0.000 0.861 97 R CB 1.779 32.074 30.300 -0.009 0.000 1.104 97 R HN 0.960 nan 8.270 nan 0.000 0.451 98 D N 1.548 122.087 120.400 0.231 0.000 2.380 98 D HA -0.056 4.584 4.640 -0.000 0.000 0.254 98 D C 0.525 176.894 176.300 0.116 0.000 1.288 98 D CA -0.392 53.744 54.000 0.227 0.000 1.008 98 D CB 0.494 41.420 40.800 0.210 0.000 1.099 98 D HN 0.191 nan 8.370 nan 0.000 0.537 99 N N -0.495 118.258 118.700 0.089 0.000 2.573 99 N HA -0.080 4.660 4.740 -0.000 0.000 0.187 99 N C 0.027 175.563 175.510 0.043 0.000 1.107 99 N CA 0.540 53.623 53.050 0.055 0.000 0.918 99 N CB -0.071 38.443 38.487 0.046 0.000 0.966 99 N HN 0.412 nan 8.380 nan 0.000 0.448 100 D N -0.457 119.973 120.400 0.050 0.000 2.369 100 D HA 0.093 4.733 4.640 -0.000 0.000 0.211 100 D C 0.049 176.373 176.300 0.041 0.000 1.077 100 D CA -0.078 53.945 54.000 0.039 0.000 0.842 100 D CB 0.101 40.924 40.800 0.037 0.000 0.947 100 D HN 0.185 nan 8.370 nan 0.000 0.509 101 N N 0.811 119.542 118.700 0.051 0.000 2.882 101 N HA -0.168 4.571 4.740 -0.000 0.000 0.249 101 N C -0.074 175.469 175.510 0.054 0.000 1.079 101 N CA 0.273 53.349 53.050 0.043 0.000 0.800 101 N CB -0.575 37.926 38.487 0.025 0.000 1.124 101 N HN 0.203 nan 8.380 nan 0.000 0.557 102 K N 1.807 122.256 120.400 0.082 0.000 2.297 102 K HA 0.255 4.575 4.320 -0.000 0.000 0.286 102 K C -2.424 174.260 176.600 0.140 0.000 1.053 102 K CA -1.257 55.088 56.287 0.097 0.000 0.940 102 K CB 0.865 33.424 32.500 0.098 0.000 1.019 102 K HN -0.068 nan 8.250 nan 0.000 0.475 103 P HA 0.151 nan 4.420 nan 0.000 0.278 103 P C -1.107 176.311 177.300 0.195 0.000 1.238 103 P CA -0.166 62.980 63.100 0.077 0.000 0.794 103 P CB 0.350 32.069 31.700 0.033 0.000 0.955 104 F N 0.540 120.498 119.950 0.013 0.000 2.692 104 F HA 0.728 5.255 4.527 -0.000 0.000 0.320 104 F C -1.962 173.833 175.800 -0.007 0.000 1.123 104 F CA -1.538 56.463 58.000 0.003 0.000 0.961 104 F CB 0.610 39.611 39.000 0.001 0.000 1.383 104 F HN -0.041 nan 8.300 nan 0.000 0.483 105 L N 2.440 123.738 121.223 0.124 0.000 2.334 105 L HA 0.659 4.999 4.340 -0.000 0.000 0.276 105 L C -0.707 176.210 176.870 0.080 0.000 1.014 105 L CA -0.806 54.017 54.840 -0.029 0.000 0.815 105 L CB 1.799 43.818 42.059 -0.067 0.000 1.268 105 L HN 0.881 nan 8.230 nan 0.000 0.428 106 M N 3.653 123.258 119.600 0.008 0.000 2.263 106 M HA 0.514 4.994 4.480 -0.000 0.000 0.295 106 M C -1.891 174.441 176.300 0.054 0.000 1.028 106 M CA -0.830 54.516 55.300 0.076 0.000 0.921 106 M CB 1.869 34.530 32.600 0.102 0.000 1.601 106 M HN 0.447 nan 8.290 nan 0.000 0.440 107 L N 5.518 126.758 121.223 0.027 0.000 2.280 107 L HA 0.769 5.109 4.340 -0.000 0.000 0.287 107 L C -1.014 175.869 176.870 0.022 0.000 1.023 107 L CA 0.300 55.153 54.840 0.021 0.000 0.819 107 L CB 1.297 43.337 42.059 -0.032 0.000 1.212 107 L HN 0.752 nan 8.230 nan 0.000 0.420 108 S N 2.913 118.647 115.700 0.056 0.000 2.607 108 S HA 1.052 5.522 4.470 -0.000 0.000 0.273 108 S C -0.281 174.338 174.600 0.031 0.000 1.148 108 S CA -0.081 58.135 58.200 0.027 0.000 0.833 108 S CB 1.698 64.912 63.200 0.023 0.000 1.130 108 S HN 1.657 nan 8.310 nan 0.000 0.470 109 G N 0.540 109.338 108.800 -0.002 0.000 2.270 109 G HA2 0.212 4.172 3.960 -0.000 0.000 0.268 109 G HA3 0.212 4.172 3.960 -0.000 0.000 0.268 109 G C -3.495 171.377 174.900 -0.047 0.000 1.312 109 G CA -0.362 44.734 45.100 -0.008 0.000 1.050 109 G HN 0.795 nan 8.290 nan 0.000 0.474 110 P HA 0.240 nan 4.420 nan 0.000 0.271 110 P C -0.144 177.060 177.300 -0.160 0.000 1.220 110 P CA 0.179 63.225 63.100 -0.090 0.000 0.768 110 P CB 0.979 32.623 31.700 -0.092 0.000 0.848 111 E N 5.396 125.510 120.200 -0.144 0.000 2.480 111 E HA 0.026 4.376 4.350 -0.000 0.000 0.258 111 E C -1.853 174.614 176.600 -0.221 0.000 0.984 111 E CA -1.575 54.695 56.400 -0.216 0.000 0.930 111 E CB -0.122 29.509 29.700 -0.115 0.000 0.936 111 E HN 0.291 nan 8.360 nan 0.000 0.466 112 P HA -0.059 nan 4.420 nan 0.000 0.266 112 P C -0.255 177.115 177.300 0.117 0.000 1.195 112 P CA 0.142 63.104 63.100 -0.230 0.000 0.768 112 P CB 0.567 32.009 31.700 -0.430 0.000 0.838 113 D N 1.423 121.836 120.400 0.021 0.000 2.149 113 D HA -0.016 4.624 4.640 -0.000 0.000 0.201 113 D C 0.798 177.042 176.300 -0.093 0.000 0.972 113 D CA 1.274 55.277 54.000 0.004 0.000 0.835 113 D CB 0.290 41.052 40.800 -0.063 0.000 0.966 113 D HN 0.302 nan 8.370 nan 0.000 0.476 114 L N -0.396 120.801 121.223 -0.043 0.000 2.303 114 L HA 0.430 4.770 4.340 -0.000 0.000 0.266 114 L C 0.534 177.430 176.870 0.044 0.000 1.011 114 L CA -0.948 53.849 54.840 -0.072 0.000 0.818 114 L CB 1.849 43.890 42.059 -0.031 0.000 1.326 114 L HN -0.162 nan 8.230 nan 0.000 0.435 115 R N 0.096 120.612 120.500 0.027 0.000 3.525 115 R HA -0.213 4.127 4.340 -0.000 0.000 0.276 115 R C 0.328 176.823 176.300 0.325 0.000 1.116 115 R CA 0.412 56.600 56.100 0.146 0.000 0.745 115 R CB -1.442 28.956 30.300 0.163 0.000 1.185 115 R HN 0.702 nan 8.270 nan 0.000 0.454 116 W N 0.033 121.369 121.300 0.061 0.000 2.350 116 W HA -0.081 4.579 4.660 -0.000 0.000 0.289 116 W C 2.364 178.972 176.519 0.147 0.000 1.215 116 W CA 1.576 58.987 57.345 0.110 0.000 1.236 116 W CB -0.906 28.580 29.460 0.045 0.000 1.130 116 W HN 0.449 nan 8.180 nan 0.000 0.541 117 G N -0.073 108.920 108.800 0.321 0.000 2.414 117 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 117 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 117 G C 1.290 176.305 174.900 0.190 0.000 1.188 117 G CA 1.337 46.562 45.100 0.208 0.000 0.783 117 G HN 0.111 nan 8.290 nan 0.000 0.537 118 D N 0.016 120.539 120.400 0.204 0.000 2.117 118 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 118 D C 1.997 178.451 176.300 0.257 0.000 0.987 118 D CA 0.554 54.675 54.000 0.201 0.000 0.829 118 D CB -0.359 40.558 40.800 0.195 0.000 0.961 118 D HN 0.258 nan 8.370 nan 0.000 0.460 119 F N 2.203 122.253 119.950 0.167 0.000 2.069 119 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 119 F C 2.534 178.387 175.800 0.089 0.000 1.113 119 F CA 2.181 60.267 58.000 0.143 0.000 1.214 119 F CB -0.532 38.504 39.000 0.060 0.000 0.978 119 F HN -0.027 nan 8.300 nan 0.000 0.474 120 S N 0.165 115.856 115.700 -0.014 0.000 2.402 120 S HA -0.177 4.292 4.470 -0.000 0.000 0.229 120 S C 1.833 176.372 174.600 -0.101 0.000 1.021 120 S CA 1.115 59.216 58.200 -0.165 0.000 0.974 120 S CB -0.822 62.364 63.200 -0.024 0.000 0.800 120 S HN 0.457 nan 8.310 nan 0.000 0.484 121 N N 2.900 121.603 118.700 0.005 0.000 2.058 121 N HA 0.032 4.771 4.740 -0.000 0.000 0.191 121 N C 2.103 177.639 175.510 0.044 0.000 1.037 121 N CA 1.595 54.665 53.050 0.033 0.000 0.848 121 N CB -1.175 37.354 38.487 0.070 0.000 1.021 121 N HN 0.568 nan 8.380 nan 0.000 0.422 122 A N 1.011 123.890 122.820 0.099 0.000 1.884 122 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 122 A C 2.553 180.147 177.584 0.018 0.000 1.197 122 A CA 2.054 54.208 52.037 0.196 0.000 0.637 122 A CB -1.031 18.230 19.000 0.435 0.000 0.827 122 A HN 0.137 nan 8.150 nan 0.000 0.450 123 V N -0.583 119.241 119.914 -0.150 0.000 2.358 123 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 123 V C 2.559 178.590 176.094 -0.105 0.000 1.047 123 V CA 1.848 64.026 62.300 -0.203 0.000 1.035 123 V CB -0.760 30.799 31.823 -0.441 0.000 0.658 123 V HN 0.382 nan 8.190 nan 0.000 0.452 124 V N 0.327 120.193 119.914 -0.080 0.000 2.392 124 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 124 V C 2.278 178.375 176.094 0.005 0.000 1.059 124 V CA 2.192 64.474 62.300 -0.031 0.000 1.051 124 V CB -0.729 31.081 31.823 -0.020 0.000 0.658 124 V HN 0.559 nan 8.190 nan 0.000 0.455 125 D N 0.024 120.438 120.400 0.024 0.000 2.117 125 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 125 D C 2.109 178.446 176.300 0.062 0.000 0.987 125 D CA 1.190 55.223 54.000 0.055 0.000 0.829 125 D CB -0.241 40.623 40.800 0.105 0.000 0.961 125 D HN 0.349 nan 8.370 nan 0.000 0.460 126 L N 0.566 121.811 121.223 0.038 0.000 2.093 126 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 126 L C 2.593 179.564 176.870 0.167 0.000 1.085 126 L CA 0.690 55.592 54.840 0.102 0.000 0.755 126 L CB -0.434 41.593 42.059 -0.054 0.000 0.904 126 L HN 0.018 nan 8.230 nan 0.000 0.435 127 V N -1.944 118.010 119.914 0.067 0.000 2.626 127 V HA -0.217 3.903 4.120 -0.000 0.000 0.252 127 V C 2.009 178.151 176.094 0.081 0.000 1.067 127 V CA 1.684 64.026 62.300 0.071 0.000 1.081 127 V CB -0.361 31.474 31.823 0.019 0.000 0.686 127 V HN 0.495 nan 8.190 nan 0.000 0.468 128 E N 0.475 120.708 120.200 0.056 0.000 2.046 128 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 128 E C 2.243 178.847 176.600 0.006 0.000 0.982 128 E CA 1.344 57.761 56.400 0.029 0.000 0.800 128 E CB -0.226 29.484 29.700 0.016 0.000 0.756 128 E HN 0.646 nan 8.360 nan 0.000 0.449 129 K N 0.274 120.671 120.400 -0.005 0.000 2.152 129 K HA -0.124 4.195 4.320 -0.000 0.000 0.206 129 K C 1.072 177.464 176.600 -0.346 0.000 1.048 129 K CA 1.145 57.331 56.287 -0.168 0.000 0.933 129 K CB 0.004 32.390 32.500 -0.189 0.000 0.721 129 K HN 0.040 nan 8.250 nan 0.000 0.447 130 F N -0.032 119.906 119.950 -0.020 0.000 2.641 130 F HA 0.260 4.787 4.527 -0.000 0.000 0.302 130 F C 1.072 176.867 175.800 -0.009 0.000 1.098 130 F CA 0.222 58.212 58.000 -0.017 0.000 1.318 130 F CB 0.852 39.836 39.000 -0.026 0.000 1.035 130 F HN 0.148 nan 8.300 nan 0.000 0.551 131 G N 1.385 110.234 108.800 0.083 0.000 2.341 131 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.292 131 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.292 131 G C 0.169 175.114 174.900 0.074 0.000 1.021 131 G CA 0.095 45.230 45.100 0.057 0.000 0.905 131 G HN 0.157 nan 8.290 nan 0.000 0.508 132 V N 0.267 120.235 119.914 0.089 0.000 2.540 132 V HA 0.227 4.347 4.120 -0.000 0.000 0.297 132 V C 1.508 177.626 176.094 0.042 0.000 1.024 132 V CA 1.332 63.673 62.300 0.067 0.000 1.105 132 V CB 1.215 33.072 31.823 0.056 0.000 0.938 132 V HN 0.798 nan 8.190 nan 0.000 0.482 133 E N 4.139 124.361 120.200 0.036 0.000 2.415 133 E HA 0.064 4.414 4.350 -0.000 0.000 0.197 133 E C 0.581 177.191 176.600 0.016 0.000 1.007 133 E CA 0.362 56.777 56.400 0.026 0.000 0.890 133 E CB 0.309 30.025 29.700 0.026 0.000 0.891 133 E HN 0.702 nan 8.360 nan 0.000 0.496 134 N N -0.817 117.889 118.700 0.011 0.000 2.331 134 N HA 0.273 5.013 4.740 -0.000 0.000 0.280 134 N C -1.540 173.956 175.510 -0.023 0.000 1.155 134 N CA -0.520 52.527 53.050 -0.006 0.000 0.822 134 N CB 1.861 40.343 38.487 -0.007 0.000 1.619 134 N HN -0.036 nan 8.380 nan 0.000 0.476 135 T N 2.496 117.022 114.554 -0.045 0.000 2.848 135 T HA 0.509 4.859 4.350 -0.000 0.000 0.285 135 T C -0.395 174.226 174.700 -0.131 0.000 0.995 135 T CA -0.355 61.702 62.100 -0.071 0.000 0.970 135 T CB 0.988 69.821 68.868 -0.058 0.000 0.976 135 T HN 0.313 nan 8.240 nan 0.000 0.441 136 I N 2.322 122.777 120.570 -0.192 0.000 2.410 136 I HA 0.395 4.565 4.170 -0.000 0.000 0.286 136 I C -0.256 175.688 176.117 -0.288 0.000 1.009 136 I CA -0.686 60.404 61.300 -0.351 0.000 1.111 136 I CB 1.259 38.947 38.000 -0.520 0.000 1.262 136 I HN 0.561 nan 8.210 nan 0.000 0.443 137 C N 6.663 125.809 119.300 -0.256 0.000 2.370 137 C HA 0.611 5.071 4.460 -0.000 0.000 0.354 137 C C 0.200 175.003 174.990 -0.312 0.000 1.218 137 C CA -0.723 58.144 59.018 -0.252 0.000 2.154 137 C CB 0.654 28.292 27.740 -0.170 0.000 2.391 137 C HN 0.544 nan 8.230 nan 0.000 0.540 138 L N 2.664 123.637 121.223 -0.417 0.000 2.322 138 L HA 0.603 4.943 4.340 -0.000 0.000 0.281 138 L C -1.080 175.491 176.870 -0.499 0.000 1.014 138 L CA -0.404 54.267 54.840 -0.282 0.000 0.815 138 L CB 0.652 42.632 42.059 -0.133 0.000 1.247 138 L HN 0.649 nan 8.230 nan 0.000 0.421 139 Y N 0.984 121.334 120.300 0.084 0.000 2.524 139 Y HA 0.717 5.267 4.550 -0.000 0.000 0.347 139 Y C -0.102 175.840 175.900 0.071 0.000 1.005 139 Y CA -0.943 57.213 58.100 0.093 0.000 1.025 139 Y CB 2.343 40.886 38.460 0.138 0.000 1.275 139 Y HN 0.578 nan 8.280 nan 0.000 0.460 140 A N 1.617 124.542 122.820 0.174 0.000 2.357 140 A HA 0.881 5.200 4.320 -0.000 0.000 0.295 140 A C -1.184 176.436 177.584 0.060 0.000 1.121 140 A CA -0.509 51.597 52.037 0.116 0.000 0.742 140 A CB 0.418 19.466 19.000 0.079 0.000 1.181 140 A HN 0.864 nan 8.150 nan 0.000 0.454 141 A N 4.075 126.935 122.820 0.066 0.000 2.330 141 A HA 0.923 5.242 4.320 -0.000 0.000 0.327 141 A C -2.924 174.644 177.584 -0.027 0.000 1.155 141 A CA -1.930 50.097 52.037 -0.017 0.000 0.803 141 A CB 0.987 19.954 19.000 -0.056 0.000 1.208 141 A HN 0.531 nan 8.150 nan 0.000 0.477 142 P HA 0.373 nan 4.420 nan 0.000 0.282 142 P C -0.911 176.370 177.300 -0.031 0.000 1.262 142 P CA 0.068 63.150 63.100 -0.030 0.000 0.773 142 P CB 0.970 32.665 31.700 -0.008 0.000 0.879 143 M N 1.724 121.325 119.600 0.000 0.000 2.690 143 M HA 0.266 4.745 4.480 -0.000 0.000 0.302 143 M C 0.497 176.882 176.300 0.141 0.000 1.234 143 M CA -0.716 54.586 55.300 0.002 0.000 0.853 143 M CB 1.594 34.160 32.600 -0.057 0.000 1.748 143 M HN 0.221 nan 8.290 nan 0.000 0.469 144 T N 0.343 114.975 114.554 0.129 0.000 4.219 144 T HA 0.448 4.798 4.350 -0.000 0.000 0.263 144 T C 0.042 174.872 174.700 0.217 0.000 1.217 144 T CA -0.496 61.746 62.100 0.237 0.000 1.145 144 T CB -1.772 67.156 68.868 0.099 0.000 1.298 144 T HN 0.533 nan 8.240 nan 0.000 0.999 145 V N -1.004 119.036 119.914 0.211 0.000 3.040 145 V HA 0.908 5.028 4.120 -0.000 0.000 0.312 145 V C -3.028 173.162 176.094 0.159 0.000 1.115 145 V CA -3.100 59.326 62.300 0.210 0.000 0.998 145 V CB 2.382 34.351 31.823 0.243 0.000 1.042 145 V HN 0.272 nan 8.190 nan 0.000 0.433 146 P HA 0.368 nan 4.420 nan 0.000 0.287 146 P C 0.312 177.653 177.300 0.068 0.000 1.270 146 P CA -0.204 62.986 63.100 0.151 0.000 0.844 146 P CB 0.723 32.441 31.700 0.031 0.000 1.068 147 H N 0.441 119.598 119.070 0.146 0.000 2.561 147 H HA -0.027 4.529 4.556 -0.000 0.000 0.278 147 H C 0.424 175.872 175.328 0.201 0.000 1.014 147 H CA 1.450 57.610 56.048 0.186 0.000 1.211 147 H CB -1.297 28.637 29.762 0.286 0.000 1.365 147 H HN 0.346 nan 8.280 nan 0.000 0.594 148 T N -1.636 112.709 114.554 -0.347 0.000 3.144 148 T HA 0.253 4.602 4.350 -0.000 0.000 0.249 148 T C 0.778 175.332 174.700 -0.242 0.000 1.089 148 T CA -0.500 61.447 62.100 -0.255 0.000 0.989 148 T CB 0.424 69.109 68.868 -0.304 0.000 0.992 148 T HN 0.044 nan 8.240 nan 0.000 0.540 149 R N 1.409 121.724 120.500 -0.307 0.000 2.854 149 R HA 0.554 4.894 4.340 -0.000 0.000 0.271 149 R C -3.035 173.103 176.300 -0.269 0.000 0.996 149 R CA -2.594 53.205 56.100 -0.501 0.000 0.961 149 R CB 0.409 29.912 30.300 -1.328 0.000 1.182 149 R HN 0.068 nan 8.270 nan 0.000 0.479 150 P HA 0.015 nan 4.420 nan 0.000 0.265 150 P C -0.516 176.830 177.300 0.078 0.000 1.187 150 P CA 0.374 63.465 63.100 -0.014 0.000 0.766 150 P CB 0.271 31.996 31.700 0.041 0.000 0.820 151 T N 2.513 117.102 114.554 0.060 0.000 2.829 151 T HA 0.124 4.474 4.350 -0.000 0.000 0.293 151 T C 0.412 175.119 174.700 0.012 0.000 0.970 151 T CA -0.079 62.066 62.100 0.074 0.000 1.168 151 T CB 0.000 68.911 68.868 0.072 0.000 0.911 151 T HN 0.051 nan 8.240 nan 0.000 0.535 152 V N 5.013 124.910 119.914 -0.029 0.000 2.509 152 V HA 0.341 4.461 4.120 -0.000 0.000 0.284 152 V C 0.217 176.064 176.094 -0.412 0.000 1.047 152 V CA -0.513 61.663 62.300 -0.206 0.000 0.952 152 V CB 1.752 33.440 31.823 -0.225 0.000 0.988 152 V HN 0.644 nan 8.190 nan 0.000 0.469 153 V N 4.409 124.103 119.914 -0.366 0.000 2.459 153 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 153 V C 0.258 176.140 176.094 -0.353 0.000 1.029 153 V CA -0.426 61.660 62.300 -0.357 0.000 0.874 153 V CB 2.296 33.975 31.823 -0.239 0.000 0.985 153 V HN 1.039 nan 8.190 nan 0.000 0.438 154 T N 1.890 116.293 114.554 -0.252 0.000 2.925 154 T HA 0.895 5.245 4.350 -0.000 0.000 0.285 154 T C -0.385 174.306 174.700 -0.015 0.000 1.021 154 T CA -0.593 61.459 62.100 -0.079 0.000 1.042 154 T CB 2.019 70.940 68.868 0.090 0.000 1.037 154 T HN 1.061 nan 8.240 nan 0.000 0.481 155 A N 2.076 124.894 122.820 -0.004 0.000 2.393 155 A HA 0.802 5.121 4.320 -0.000 0.000 0.306 155 A C -0.753 176.884 177.584 0.088 0.000 1.050 155 A CA -0.997 51.060 52.037 0.033 0.000 0.724 155 A CB 0.780 19.769 19.000 -0.019 0.000 1.248 155 A HN 1.247 nan 8.150 nan 0.000 0.424 156 H N -0.302 118.848 119.070 0.134 0.000 2.834 156 H HA 0.929 5.485 4.556 -0.000 0.000 0.369 156 H C 0.217 175.601 175.328 0.093 0.000 1.174 156 H CA -0.587 55.511 56.048 0.082 0.000 1.165 156 H CB 1.360 31.145 29.762 0.039 0.000 1.820 156 H HN 1.956 nan 8.280 nan 0.000 0.558 157 G N 0.812 109.760 108.800 0.246 0.000 2.318 157 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.367 157 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.367 157 G C -0.645 174.317 174.900 0.103 0.000 1.260 157 G CA -0.226 44.972 45.100 0.163 0.000 1.055 157 G HN 1.132 nan 8.290 nan 0.000 0.484 158 N N -1.460 117.285 118.700 0.075 0.000 2.171 158 N HA 0.223 4.963 4.740 -0.000 0.000 0.212 158 N C 0.983 176.524 175.510 0.051 0.000 1.184 158 N CA 1.096 54.180 53.050 0.057 0.000 0.888 158 N CB 0.701 39.215 38.487 0.045 0.000 1.038 158 N HN 1.206 nan 8.380 nan 0.000 0.517 159 S N -2.649 113.086 115.700 0.058 0.000 2.843 159 S HA 0.208 4.678 4.470 -0.000 0.000 0.249 159 S C 0.705 175.360 174.600 0.092 0.000 1.047 159 S CA -0.530 57.705 58.200 0.058 0.000 1.042 159 S CB -0.169 63.055 63.200 0.040 0.000 0.936 159 S HN 0.014 nan 8.310 nan 0.000 0.531 160 T N 3.447 118.061 114.554 0.100 0.000 2.881 160 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 160 T C 1.545 176.281 174.700 0.060 0.000 1.068 160 T CA 1.786 63.952 62.100 0.109 0.000 1.131 160 T CB -0.449 68.472 68.868 0.088 0.000 0.871 160 T HN 0.750 nan 8.240 nan 0.000 0.479 161 D N 1.565 121.994 120.400 0.049 0.000 2.221 161 D HA -0.174 4.466 4.640 -0.000 0.000 0.204 161 D C 1.858 178.173 176.300 0.025 0.000 0.982 161 D CA 0.784 54.802 54.000 0.030 0.000 0.857 161 D CB -0.354 40.463 40.800 0.028 0.000 0.934 161 D HN 0.403 nan 8.370 nan 0.000 0.475 162 R N -0.303 120.223 120.500 0.044 0.000 2.280 162 R HA 0.078 4.418 4.340 -0.000 0.000 0.207 162 R C 0.495 176.810 176.300 0.024 0.000 1.043 162 R CA -0.100 56.025 56.100 0.042 0.000 1.006 162 R CB -0.049 30.290 30.300 0.066 0.000 0.885 162 R HN 0.138 nan 8.270 nan 0.000 0.467 163 L N 1.306 122.525 121.223 -0.007 0.000 2.265 163 L HA 0.175 4.515 4.340 -0.000 0.000 0.289 163 L C 0.466 177.280 176.870 -0.092 0.000 1.033 163 L CA 0.044 54.826 54.840 -0.098 0.000 0.814 163 L CB 1.366 43.240 42.059 -0.309 0.000 1.203 163 L HN -0.206 nan 8.230 nan 0.000 0.423 164 K N 1.784 122.140 120.400 -0.074 0.000 2.305 164 K HA 0.053 4.373 4.320 -0.000 0.000 0.199 164 K C -0.207 176.358 176.600 -0.058 0.000 1.047 164 K CA 0.594 56.851 56.287 -0.051 0.000 0.976 164 K CB 0.223 32.702 32.500 -0.035 0.000 0.765 164 K HN 0.550 nan 8.250 nan 0.000 0.474 165 D N 1.220 121.565 120.400 -0.092 0.000 2.461 165 D HA 0.136 4.776 4.640 -0.000 0.000 0.240 165 D C -1.488 174.727 176.300 -0.142 0.000 1.094 165 D CA -0.229 53.717 54.000 -0.091 0.000 0.868 165 D CB 0.623 41.373 40.800 -0.083 0.000 1.062 165 D HN -0.049 nan 8.370 nan 0.000 0.530 166 Q N 2.968 122.697 119.800 -0.119 0.000 2.378 166 Q HA 0.247 4.587 4.340 -0.000 0.000 0.262 166 Q C -1.472 174.443 176.000 -0.142 0.000 0.978 166 Q CA -0.642 55.066 55.803 -0.157 0.000 0.918 166 Q CB 1.688 30.340 28.738 -0.143 0.000 1.415 166 Q HN 0.187 nan 8.270 nan 0.000 0.409 167 V N 1.702 121.466 119.914 -0.249 0.000 2.993 167 V HA 0.292 4.412 4.120 -0.000 0.000 0.377 167 V C 0.062 175.887 176.094 -0.449 0.000 1.318 167 V CA 0.019 62.029 62.300 -0.485 0.000 1.312 167 V CB 0.361 31.881 31.823 -0.505 0.000 1.342 167 V HN 0.538 nan 8.190 nan 0.000 0.544 172 R N 1.662 122.159 120.500 -0.004 0.000 2.316 172 R HA 0.522 4.862 4.340 -0.000 0.000 0.314 172 R C -0.057 176.232 176.300 -0.019 0.000 1.069 172 R CA -0.286 55.807 56.100 -0.012 0.000 0.959 172 R CB -0.010 30.285 30.300 -0.009 0.000 0.987 172 R HN 0.796 nan 8.270 nan 0.000 0.446 173 M N 1.421 121.003 119.600 -0.029 0.000 2.593 173 M HA 0.385 4.865 4.480 -0.000 0.000 0.290 173 M C -1.322 174.956 176.300 -0.036 0.000 1.244 173 M CA -0.729 54.551 55.300 -0.033 0.000 0.857 173 M CB 2.487 35.063 32.600 -0.040 0.000 1.738 173 M HN 0.331 nan 8.290 nan 0.000 0.461 174 T N 2.458 116.996 114.554 -0.027 0.000 2.815 174 T HA 0.666 5.016 4.350 -0.000 0.000 0.289 174 T C -1.069 173.626 174.700 -0.009 0.000 1.000 174 T CA -0.487 61.603 62.100 -0.018 0.000 0.958 174 T CB 0.738 69.600 68.868 -0.009 0.000 0.944 174 T HN 0.728 nan 8.240 nan 0.000 0.442 175 V N 3.772 123.687 119.914 0.002 0.000 2.864 175 V HA 0.861 4.981 4.120 -0.000 0.000 0.314 175 V C -2.498 173.647 176.094 0.085 0.000 1.073 175 V CA -2.487 59.837 62.300 0.041 0.000 0.956 175 V CB 0.713 32.567 31.823 0.051 0.000 1.023 175 V HN 0.667 nan 8.190 nan 0.000 0.435 176 P HA 0.315 nan 4.420 nan 0.000 0.265 176 P C 0.484 177.898 177.300 0.189 0.000 1.193 176 P CA 0.586 63.793 63.100 0.177 0.000 0.765 176 P CB 0.207 32.047 31.700 0.233 0.000 0.823 177 G N 1.610 110.492 108.800 0.137 0.000 2.630 177 G HA2 0.425 4.385 3.960 -0.000 0.000 0.236 177 G HA3 0.425 4.385 3.960 -0.000 0.000 0.236 177 G C -0.280 174.599 174.900 -0.036 0.000 1.248 177 G CA -0.124 45.035 45.100 0.098 0.000 0.844 177 G HN 0.686 nan 8.290 nan 0.000 0.588 178 S N -0.546 114.899 115.700 -0.424 0.000 2.588 178 S HA 0.644 5.114 4.470 -0.000 0.000 0.275 178 S C 1.065 174.888 174.600 -1.295 0.000 1.130 178 S CA 0.217 57.847 58.200 -0.949 0.000 0.855 178 S CB 1.617 63.923 63.200 -1.489 0.000 1.116 178 S HN 1.488 nan 8.310 nan 0.000 0.472 179 A N 2.307 123.989 122.820 -1.896 0.000 1.917 179 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 179 A C 2.400 179.633 177.584 -0.584 0.000 1.182 179 A CA 2.685 53.812 52.037 -1.517 0.000 0.633 179 A CB -1.768 16.419 19.000 -1.356 0.000 0.819 179 A HN 1.696 nan 8.150 nan 0.000 0.448 180 S N -0.053 115.400 115.700 -0.411 0.000 2.382 180 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 180 S C 1.875 176.432 174.600 -0.072 0.000 1.027 180 S CA 1.467 59.564 58.200 -0.172 0.000 0.991 180 S CB -0.754 62.360 63.200 -0.144 0.000 0.823 180 S HN 0.453 nan 8.310 nan 0.000 0.469 181 L N 0.532 121.691 121.223 -0.107 0.000 2.046 181 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 181 L C 2.930 179.764 176.870 -0.061 0.000 1.077 181 L CA 1.822 56.633 54.840 -0.048 0.000 0.747 181 L CB -0.545 41.450 42.059 -0.107 0.000 0.896 181 L HN 0.381 nan 8.230 nan 0.000 0.432 182 M N -0.228 119.303 119.600 -0.114 0.000 2.108 182 M HA -0.259 4.221 4.480 -0.000 0.000 0.261 182 M C 2.281 178.564 176.300 -0.029 0.000 1.066 182 M CA 1.834 57.114 55.300 -0.035 0.000 1.107 182 M CB -0.060 32.546 32.600 0.010 0.000 1.356 182 M HN 0.251 nan 8.290 nan 0.000 0.406 183 L N 0.911 122.095 121.223 -0.065 0.000 2.012 183 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 183 L C 1.960 178.814 176.870 -0.027 0.000 1.073 183 L CA 2.086 56.890 54.840 -0.061 0.000 0.748 183 L CB -0.864 41.134 42.059 -0.102 0.000 0.891 183 L HN 0.391 nan 8.230 nan 0.000 0.431 184 E N -0.402 119.798 120.200 0.001 0.000 2.085 184 E HA -0.307 4.042 4.350 -0.000 0.000 0.194 184 E C 2.192 178.809 176.600 0.028 0.000 0.994 184 E CA 1.622 58.043 56.400 0.035 0.000 0.801 184 E CB -0.223 29.540 29.700 0.105 0.000 0.743 184 E HN 0.507 nan 8.360 nan 0.000 0.453 185 K N 0.702 121.113 120.400 0.018 0.000 2.057 185 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 185 K C 2.225 178.834 176.600 0.015 0.000 1.050 185 K CA 0.635 56.932 56.287 0.016 0.000 0.935 185 K CB -0.055 32.452 32.500 0.011 0.000 0.715 185 K HN -0.002 nan 8.250 nan 0.000 0.439 186 L N 1.543 122.772 121.223 0.011 0.000 2.046 186 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 186 L C 1.930 178.804 176.870 0.006 0.000 1.077 186 L CA 1.526 56.372 54.840 0.009 0.000 0.747 186 L CB -0.365 41.697 42.059 0.005 0.000 0.896 186 L HN 0.214 nan 8.230 nan 0.000 0.432 187 L N -0.704 120.520 121.223 0.001 0.000 2.046 187 L HA -0.247 4.092 4.340 -0.000 0.000 0.208 187 L C 2.627 179.504 176.870 0.011 0.000 1.077 187 L CA 1.683 56.525 54.840 0.002 0.000 0.747 187 L CB -0.673 41.384 42.059 -0.004 0.000 0.896 187 L HN 0.297 nan 8.230 nan 0.000 0.432 188 K N 0.257 120.668 120.400 0.018 0.000 2.009 188 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 188 K C 1.673 178.284 176.600 0.018 0.000 1.049 188 K CA 2.078 58.379 56.287 0.022 0.000 0.929 188 K CB -0.087 32.430 32.500 0.029 0.000 0.714 188 K HN 0.210 nan 8.250 nan 0.000 0.440 189 D N 0.526 120.936 120.400 0.016 0.000 2.221 189 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 189 D C 1.162 177.471 176.300 0.014 0.000 0.982 189 D CA 1.199 55.208 54.000 0.015 0.000 0.857 189 D CB 0.079 40.888 40.800 0.016 0.000 0.934 189 D HN 0.211 nan 8.370 nan 0.000 0.475 190 K N -0.720 119.688 120.400 0.013 0.000 2.417 190 K HA 0.213 4.533 4.320 -0.000 0.000 0.196 190 K C 0.902 177.509 176.600 0.012 0.000 1.023 190 K CA 0.277 56.571 56.287 0.012 0.000 1.122 190 K CB 0.578 33.084 32.500 0.010 0.000 0.850 190 K HN 0.096 nan 8.250 nan 0.000 0.521 191 G N 1.817 110.624 108.800 0.013 0.000 2.179 191 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 191 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 191 G C -0.227 174.681 174.900 0.014 0.000 1.010 191 G CA 0.274 45.382 45.100 0.014 0.000 0.736 191 G HN 0.165 nan 8.290 nan 0.000 0.513 192 K N 0.029 120.436 120.400 0.013 0.000 2.090 192 K HA 0.337 4.657 4.320 -0.000 0.000 0.249 192 K C 0.116 176.724 176.600 0.013 0.000 0.995 192 K CA -0.926 55.368 56.287 0.011 0.000 0.914 192 K CB 0.566 33.071 32.500 0.008 0.000 1.057 192 K HN 0.121 nan 8.250 nan 0.000 0.462 193 N N 0.976 119.683 118.700 0.011 0.000 2.488 193 N HA 0.209 4.949 4.740 -0.000 0.000 0.274 193 N C -0.874 174.637 175.510 0.002 0.000 1.111 193 N CA -0.177 52.880 53.050 0.012 0.000 0.974 193 N CB 1.342 39.836 38.487 0.012 0.000 1.089 193 N HN 0.221 nan 8.380 nan 0.000 0.465 194 V N 1.044 120.962 119.914 0.007 0.000 2.852 194 V HA 0.432 4.552 4.120 -0.000 0.000 0.300 194 V C -1.149 174.947 176.094 0.002 0.000 1.205 194 V CA -0.375 61.921 62.300 -0.006 0.000 0.940 194 V CB 1.980 33.807 31.823 0.007 0.000 1.047 194 V HN 0.684 nan 8.190 nan 0.000 0.429 195 S N 3.443 119.106 115.700 -0.061 0.000 2.599 195 S HA 0.907 5.377 4.470 -0.000 0.000 0.287 195 S C -0.160 174.325 174.600 -0.192 0.000 1.105 195 S CA -0.186 57.965 58.200 -0.083 0.000 0.899 195 S CB 2.032 65.205 63.200 -0.045 0.000 1.100 195 S HN 1.322 nan 8.310 nan 0.000 0.482 196 G N 1.168 109.781 108.800 -0.311 0.000 2.470 196 G HA2 0.620 4.580 3.960 -0.000 0.000 0.320 196 G HA3 0.620 4.580 3.960 -0.000 0.000 0.320 196 G C -1.814 173.046 174.900 -0.067 0.000 1.245 196 G CA -0.330 44.633 45.100 -0.229 0.000 0.935 196 G HN 0.428 nan 8.290 nan 0.000 0.476 197 Y N 0.840 121.154 120.300 0.023 0.000 2.331 197 Y HA 0.563 5.113 4.550 -0.000 0.000 0.338 197 Y C 0.538 176.548 175.900 0.184 0.000 0.992 197 Y CA -1.642 56.478 58.100 0.033 0.000 1.121 197 Y CB 2.007 40.461 38.460 -0.009 0.000 1.184 197 Y HN 0.336 nan 8.280 nan 0.000 0.469 198 T N 3.270 118.005 114.554 0.302 0.000 2.809 198 T HA 0.363 4.713 4.350 -0.000 0.000 0.284 198 T C -0.616 174.205 174.700 0.201 0.000 0.992 198 T CA -0.557 61.724 62.100 0.302 0.000 0.957 198 T CB 1.597 70.630 68.868 0.274 0.000 0.942 198 T HN 0.420 nan 8.240 nan 0.000 0.439 199 V N 4.904 124.928 119.914 0.183 0.000 2.509 199 V HA 0.350 4.469 4.120 -0.000 0.000 0.284 199 V C -0.441 175.803 176.094 0.250 0.000 1.047 199 V CA -0.501 61.861 62.300 0.102 0.000 0.952 199 V CB 0.504 32.375 31.823 0.081 0.000 0.988 199 V HN 0.934 nan 8.190 nan 0.000 0.469 200 H N 4.900 123.988 119.070 0.030 0.000 2.594 200 H HA 0.548 5.104 4.556 -0.000 0.000 0.304 200 H C -0.578 174.752 175.328 0.003 0.000 1.068 200 H CA -0.960 55.096 56.048 0.015 0.000 1.308 200 H CB 1.537 31.305 29.762 0.011 0.000 1.409 200 H HN 0.486 nan 8.280 nan 0.000 0.460 201 V N 5.436 125.393 119.914 0.071 0.000 2.513 201 V HA 0.202 4.322 4.120 -0.000 0.000 0.299 201 V C -2.189 173.779 176.094 -0.209 0.000 1.035 201 V CA -2.458 59.780 62.300 -0.103 0.000 0.889 201 V CB 1.714 33.473 31.823 -0.108 0.000 0.988 201 V HN 0.666 nan 8.190 nan 0.000 0.440 202 P HA -0.000 nan 4.420 nan 0.000 0.261 202 P C 0.856 177.827 177.300 -0.549 0.000 1.183 202 P CA 0.282 63.057 63.100 -0.542 0.000 0.761 202 P CB 0.205 31.319 31.700 -0.977 0.000 0.785 203 H N 3.212 122.122 119.070 -0.266 0.000 2.422 203 H HA -0.199 4.357 4.556 -0.000 0.000 0.298 203 H C 1.091 176.348 175.328 -0.118 0.000 1.098 203 H CA 1.645 57.609 56.048 -0.140 0.000 1.315 203 H CB -1.114 28.630 29.762 -0.031 0.000 1.382 203 H HN 0.548 nan 8.280 nan 0.000 0.523 204 Y N -0.299 119.680 120.300 -0.535 0.000 2.553 204 Y HA 0.390 4.940 4.550 0.000 0.000 0.303 204 Y C 1.560 177.349 175.900 -0.184 0.000 1.194 204 Y CA 0.063 57.981 58.100 -0.303 0.000 1.305 204 Y CB -0.319 37.938 38.460 -0.339 0.000 1.045 204 Y HN 0.071 nan 8.280 nan 0.000 0.514 205 V N -1.240 118.423 119.914 -0.418 0.000 3.382 205 V HA 0.047 4.167 4.120 -0.000 0.000 0.296 205 V C 1.530 177.506 176.094 -0.196 0.000 1.529 205 V CA 0.662 62.766 62.300 -0.326 0.000 1.048 205 V CB 0.408 31.874 31.823 -0.595 0.000 0.878 205 V HN 0.387 nan 8.190 nan 0.000 0.442 206 S N 0.848 116.452 115.700 -0.160 0.000 2.474 206 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 206 S C 1.991 176.618 174.600 0.044 0.000 0.997 206 S CA 1.262 59.425 58.200 -0.061 0.000 0.949 206 S CB 0.060 63.228 63.200 -0.053 0.000 0.766 206 S HN 0.702 nan 8.310 nan 0.000 0.517 207 A N 0.635 123.489 122.820 0.056 0.000 2.072 207 A HA 0.281 4.601 4.320 -0.000 0.000 0.216 207 A C 1.243 178.972 177.584 0.241 0.000 1.156 207 A CA 0.262 52.367 52.037 0.113 0.000 0.701 207 A CB 0.075 19.118 19.000 0.072 0.000 0.816 207 A HN 0.349 nan 8.150 nan 0.000 0.458 208 S N 0.265 116.049 115.700 0.141 0.000 2.651 208 S HA 0.530 5.000 4.470 -0.000 0.000 0.291 208 S C -2.807 171.771 174.600 -0.036 0.000 1.141 208 S CA -1.202 57.014 58.200 0.028 0.000 1.027 208 S CB 1.083 64.290 63.200 0.012 0.000 1.043 208 S HN 0.045 nan 8.310 nan 0.000 0.530 209 P HA 0.100 nan 4.420 nan 0.000 0.264 209 P C -1.338 175.998 177.300 0.061 0.000 1.193 209 P CA 0.279 63.260 63.100 -0.198 0.000 0.763 209 P CB 0.036 31.588 31.700 -0.247 0.000 0.810 210 Y N 6.184 126.465 120.300 -0.032 0.000 2.681 210 Y HA 0.329 4.879 4.550 -0.000 0.000 0.347 210 Y C -1.990 173.900 175.900 -0.017 0.000 1.029 210 Y CA -2.569 55.518 58.100 -0.022 0.000 1.279 210 Y CB 1.219 39.669 38.460 -0.017 0.000 1.096 210 Y HN 0.373 nan 8.280 nan 0.000 0.580 211 P HA -0.210 nan 4.420 nan 0.000 0.218 211 P C 1.339 178.503 177.300 -0.226 0.000 1.146 211 P CA 2.148 65.134 63.100 -0.189 0.000 0.813 211 P CB 0.318 31.908 31.700 -0.182 0.000 0.778 212 A N -0.146 122.433 122.820 -0.403 0.000 1.933 212 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 212 A C 2.287 179.823 177.584 -0.080 0.000 1.175 212 A CA 1.956 53.829 52.037 -0.273 0.000 0.628 212 A CB -1.432 17.339 19.000 -0.381 0.000 0.814 212 A HN 0.220 nan 8.150 nan 0.000 0.444 213 A N -1.020 121.824 122.820 0.039 0.000 1.897 213 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 213 A C 2.297 179.907 177.584 0.044 0.000 1.181 213 A CA 2.092 54.203 52.037 0.125 0.000 0.620 213 A CB -1.196 17.956 19.000 0.254 0.000 0.821 213 A HN 0.410 nan 8.150 nan 0.000 0.443 214 T N 0.464 115.025 114.554 0.012 0.000 2.652 214 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 214 T C 1.849 176.505 174.700 -0.073 0.000 1.039 214 T CA 1.606 63.690 62.100 -0.026 0.000 1.153 214 T CB -0.504 68.335 68.868 -0.049 0.000 0.863 214 T HN 0.298 nan 8.240 nan 0.000 0.428 215 L N 1.314 122.473 121.223 -0.107 0.000 1.997 215 L HA -0.151 4.189 4.340 -0.000 0.000 0.216 215 L C 2.332 179.156 176.870 -0.076 0.000 1.074 215 L CA 1.965 56.735 54.840 -0.117 0.000 0.763 215 L CB -0.576 41.408 42.059 -0.124 0.000 0.890 215 L HN 0.023 nan 8.230 nan 0.000 0.434 216 K N -0.456 119.912 120.400 -0.053 0.000 2.032 216 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 216 K C 2.054 178.637 176.600 -0.029 0.000 1.048 216 K CA 1.881 58.142 56.287 -0.042 0.000 0.927 216 K CB -0.666 31.817 32.500 -0.028 0.000 0.712 216 K HN 0.413 nan 8.250 nan 0.000 0.441 217 L N 0.098 121.320 121.223 -0.001 0.000 2.012 217 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 217 L C 2.346 179.229 176.870 0.022 0.000 1.073 217 L CA 1.361 56.223 54.840 0.036 0.000 0.748 217 L CB -0.452 41.635 42.059 0.046 0.000 0.891 217 L HN 0.191 nan 8.230 nan 0.000 0.431 218 L N -0.948 120.262 121.223 -0.021 0.000 2.046 218 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 218 L C 2.713 179.557 176.870 -0.042 0.000 1.077 218 L CA 1.260 56.077 54.840 -0.039 0.000 0.747 218 L CB -0.570 41.448 42.059 -0.067 0.000 0.896 218 L HN 0.372 nan 8.230 nan 0.000 0.432 219 Q N -0.521 119.252 119.800 -0.046 0.000 2.135 219 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 219 Q C 2.410 178.387 176.000 -0.038 0.000 0.981 219 Q CA 1.788 57.563 55.803 -0.047 0.000 0.856 219 Q CB -0.165 28.540 28.738 -0.054 0.000 0.902 219 Q HN 0.443 nan 8.270 nan 0.000 0.425 220 S N 0.818 116.502 115.700 -0.027 0.000 2.355 220 S HA -0.113 4.357 4.470 -0.000 0.000 0.222 220 S C 1.965 176.626 174.600 0.100 0.000 1.031 220 S CA 0.932 59.118 58.200 -0.023 0.000 0.993 220 S CB -0.177 62.977 63.200 -0.077 0.000 0.859 220 S HN 0.257 nan 8.310 nan 0.000 0.453 221 I N 1.810 122.441 120.570 0.102 0.000 2.179 221 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 221 I C 2.702 178.781 176.117 -0.064 0.000 1.088 221 I CA 1.142 62.453 61.300 0.019 0.000 1.357 221 I CB -0.512 37.436 38.000 -0.086 0.000 1.051 221 I HN 0.260 nan 8.210 nan 0.000 0.409 222 A N 0.462 123.234 122.820 -0.080 0.000 1.892 222 A HA -0.347 3.973 4.320 -0.000 0.000 0.218 222 A C 2.007 179.560 177.584 -0.051 0.000 1.188 222 A CA 2.570 54.556 52.037 -0.085 0.000 0.631 222 A CB -0.862 18.101 19.000 -0.062 0.000 0.822 222 A HN 0.518 nan 8.150 nan 0.000 0.447 223 D N -0.193 120.188 120.400 -0.031 0.000 2.084 223 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 223 D C 2.225 178.521 176.300 -0.005 0.000 0.985 223 D CA 2.360 56.347 54.000 -0.022 0.000 0.826 223 D CB -0.193 40.589 40.800 -0.030 0.000 0.978 223 D HN 0.465 nan 8.370 nan 0.000 0.456 224 S N -0.867 114.847 115.700 0.023 0.000 2.496 224 S HA 0.228 4.698 4.470 -0.000 0.000 0.224 224 S C 1.813 176.428 174.600 0.025 0.000 0.996 224 S CA 0.486 58.716 58.200 0.050 0.000 0.927 224 S CB 0.135 63.422 63.200 0.144 0.000 0.774 224 S HN 0.319 nan 8.310 nan 0.000 0.524 225 A N 1.013 123.826 122.820 -0.012 0.000 2.308 225 A HA 0.380 4.700 4.320 -0.000 0.000 0.217 225 A C 0.623 178.186 177.584 -0.036 0.000 1.216 225 A CA 0.399 52.412 52.037 -0.039 0.000 0.864 225 A CB -0.516 18.422 19.000 -0.103 0.000 0.902 225 A HN 0.473 nan 8.150 nan 0.000 0.499 226 D N -0.737 119.645 120.400 -0.029 0.000 2.737 226 D HA -0.144 4.496 4.640 -0.000 0.000 0.238 226 D C -0.636 175.647 176.300 -0.027 0.000 1.157 226 D CA 0.707 54.695 54.000 -0.020 0.000 0.694 226 D CB -1.683 39.115 40.800 -0.003 0.000 1.021 226 D HN 0.423 nan 8.370 nan 0.000 0.420 227 L N 0.659 121.846 121.223 -0.059 0.000 2.334 227 L HA 0.465 4.805 4.340 -0.000 0.000 0.273 227 L C 0.714 177.562 176.870 -0.036 0.000 1.013 227 L CA -1.160 53.640 54.840 -0.066 0.000 0.816 227 L CB 1.574 43.510 42.059 -0.205 0.000 1.278 227 L HN 0.039 nan 8.230 nan 0.000 0.431 228 N N 3.289 121.990 118.700 0.002 0.000 2.558 228 N HA 0.405 5.145 4.740 -0.000 0.000 0.233 228 N C -1.339 174.190 175.510 0.032 0.000 1.038 228 N CA -0.142 52.917 53.050 0.015 0.000 0.934 228 N CB 0.193 38.696 38.487 0.027 0.000 1.175 228 N HN 0.441 nan 8.380 nan 0.000 0.512 229 L N 3.748 124.982 121.223 0.018 0.000 2.317 229 L HA 0.590 4.930 4.340 -0.000 0.000 0.281 229 L C -1.938 174.972 176.870 0.067 0.000 1.024 229 L CA -1.999 52.871 54.840 0.049 0.000 0.810 229 L CB 1.958 44.029 42.059 0.021 0.000 1.240 229 L HN 0.353 nan 8.230 nan 0.000 0.427 230 P HA 0.216 nan 4.420 nan 0.000 0.284 230 P C -0.087 177.321 177.300 0.180 0.000 1.343 230 P CA -0.104 63.061 63.100 0.109 0.000 0.826 230 P CB 0.807 32.560 31.700 0.089 0.000 0.956 231 L N 2.435 123.710 121.223 0.087 0.000 2.966 231 L HA 0.211 4.551 4.340 -0.000 0.000 0.262 231 L C 1.940 178.809 176.870 -0.003 0.000 1.165 231 L CA -0.115 54.736 54.840 0.019 0.000 0.978 231 L CB 0.041 42.076 42.059 -0.041 0.000 1.337 231 L HN 0.224 nan 8.230 nan 0.000 0.563 232 L N 0.502 121.743 121.223 0.029 0.000 2.093 232 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 232 L C 2.861 179.738 176.870 0.012 0.000 1.085 232 L CA 1.358 56.204 54.840 0.011 0.000 0.755 232 L CB -0.437 41.630 42.059 0.014 0.000 0.904 232 L HN 0.326 nan 8.230 nan 0.000 0.435 233 A N 0.021 122.872 122.820 0.051 0.000 1.940 233 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 233 A C 2.255 179.847 177.584 0.013 0.000 1.176 233 A CA 1.476 53.544 52.037 0.053 0.000 0.631 233 A CB -0.651 18.413 19.000 0.107 0.000 0.814 233 A HN 0.368 nan 8.150 nan 0.000 0.446 234 L N -0.833 120.369 121.223 -0.035 0.000 2.093 234 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 234 L C 2.614 179.424 176.870 -0.100 0.000 1.085 234 L CA 1.284 56.056 54.840 -0.113 0.000 0.755 234 L CB -0.566 41.341 42.059 -0.253 0.000 0.904 234 L HN 0.473 nan 8.230 nan 0.000 0.435 235 E N 0.157 120.308 120.200 -0.081 0.000 2.070 235 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 235 E C 2.326 178.891 176.600 -0.058 0.000 1.004 235 E CA 1.398 57.755 56.400 -0.072 0.000 0.805 235 E CB -0.072 29.596 29.700 -0.053 0.000 0.744 235 E HN 0.486 nan 8.360 nan 0.000 0.451 236 R N 0.618 121.096 120.500 -0.037 0.000 2.066 236 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 236 R C 2.046 178.327 176.300 -0.033 0.000 1.131 236 R CA 1.351 57.436 56.100 -0.026 0.000 0.955 236 R CB -0.192 30.101 30.300 -0.011 0.000 0.851 236 R HN 0.135 nan 8.270 nan 0.000 0.432 237 D N 0.971 121.347 120.400 -0.041 0.000 2.116 237 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 237 D C 1.859 178.110 176.300 -0.082 0.000 0.998 237 D CA 1.699 55.668 54.000 -0.052 0.000 0.836 237 D CB -0.336 40.432 40.800 -0.054 0.000 0.951 237 D HN 0.260 nan 8.370 nan 0.000 0.449 238 A N 0.864 123.616 122.820 -0.114 0.000 1.908 238 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 238 A C 2.134 179.669 177.584 -0.082 0.000 1.181 238 A CA 1.831 53.772 52.037 -0.161 0.000 0.627 238 A CB -0.642 18.240 19.000 -0.196 0.000 0.818 238 A HN 0.202 nan 8.150 nan 0.000 0.445 239 E N -0.512 119.661 120.200 -0.045 0.000 2.049 239 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 239 E C 2.093 178.719 176.600 0.044 0.000 1.007 239 E CA 1.825 58.233 56.400 0.014 0.000 0.809 239 E CB -0.138 29.563 29.700 0.000 0.000 0.749 239 E HN 0.638 nan 8.360 nan 0.000 0.450 240 K N 0.309 120.713 120.400 0.007 0.000 2.001 240 K HA -0.208 4.112 4.320 -0.000 0.000 0.214 240 K C 2.206 178.810 176.600 0.007 0.000 1.050 240 K CA 1.901 58.190 56.287 0.003 0.000 0.934 240 K CB -0.332 32.160 32.500 -0.012 0.000 0.718 240 K HN 0.191 nan 8.250 nan 0.000 0.443 241 V N -0.409 119.500 119.914 -0.008 0.000 2.626 241 V HA -0.183 3.937 4.120 -0.000 0.000 0.252 241 V C 2.140 178.263 176.094 0.048 0.000 1.067 241 V CA 2.248 64.547 62.300 -0.003 0.000 1.081 241 V CB -0.632 31.170 31.823 -0.036 0.000 0.686 241 V HN 0.488 nan 8.190 nan 0.000 0.468 242 H N 0.935 119.994 119.070 -0.019 0.000 2.307 242 H HA 0.027 4.583 4.556 -0.000 0.000 0.303 242 H C 2.425 177.791 175.328 0.064 0.000 1.073 242 H CA 2.280 58.361 56.048 0.055 0.000 1.338 242 H CB -0.180 29.602 29.762 0.034 0.000 1.389 242 H HN 0.340 nan 8.280 nan 0.000 0.503 243 R N 0.076 120.559 120.500 -0.028 0.000 2.096 243 R HA -0.237 4.103 4.340 -0.000 0.000 0.240 243 R C 2.540 178.793 176.300 -0.078 0.000 1.139 243 R CA 1.942 58.000 56.100 -0.071 0.000 0.952 243 R CB -0.386 29.912 30.300 -0.004 0.000 0.854 243 R HN 0.542 nan 8.270 nan 0.000 0.436 244 Q N 0.496 120.270 119.800 -0.045 0.000 2.030 244 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 244 Q C 1.990 177.951 176.000 -0.066 0.000 0.986 244 Q CA 1.412 57.190 55.803 -0.042 0.000 0.843 244 Q CB -0.027 28.696 28.738 -0.023 0.000 0.904 244 Q HN 0.155 nan 8.270 nan 0.000 0.420 245 L N 0.326 121.497 121.223 -0.086 0.000 2.127 245 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 245 L C 2.289 179.078 176.870 -0.135 0.000 1.089 245 L CA 1.554 56.294 54.840 -0.166 0.000 0.757 245 L CB -0.789 41.092 42.059 -0.296 0.000 0.899 245 L HN 0.435 nan 8.230 nan 0.000 0.434 246 M N -0.852 118.682 119.600 -0.110 0.000 2.117 246 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 246 M C 2.087 178.362 176.300 -0.042 0.000 1.065 246 M CA 1.294 56.558 55.300 -0.059 0.000 1.114 246 M CB -1.029 31.480 32.600 -0.151 0.000 1.361 246 M HN 0.336 nan 8.290 nan 0.000 0.408 247 E N 0.033 120.202 120.200 -0.051 0.000 2.012 247 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 247 E C 1.947 178.526 176.600 -0.035 0.000 1.007 247 E CA 1.304 57.682 56.400 -0.036 0.000 0.816 247 E CB -0.813 28.867 29.700 -0.033 0.000 0.762 247 E HN 0.617 nan 8.360 nan 0.000 0.451 248 Q N 0.415 120.188 119.800 -0.045 0.000 2.217 248 Q HA -0.193 4.147 4.340 -0.000 0.000 0.209 248 Q C 2.045 178.016 176.000 -0.048 0.000 0.988 248 Q CA 2.040 57.815 55.803 -0.047 0.000 0.878 248 Q CB -0.103 28.600 28.738 -0.058 0.000 0.909 248 Q HN 0.231 nan 8.270 nan 0.000 0.424 249 T N -0.701 113.829 114.554 -0.041 0.000 3.009 249 T HA -0.073 4.277 4.350 -0.000 0.000 0.258 249 T C 1.392 176.083 174.700 -0.014 0.000 1.063 249 T CA 1.137 63.224 62.100 -0.021 0.000 1.139 249 T CB 0.052 68.950 68.868 0.049 0.000 0.890 249 T HN 0.299 nan 8.240 nan 0.000 0.471 250 E N 1.663 121.855 120.200 -0.012 0.000 2.230 250 E HA 0.084 4.433 4.350 -0.000 0.000 0.192 250 E C 1.474 178.064 176.600 -0.017 0.000 0.987 250 E CA 1.207 57.599 56.400 -0.013 0.000 0.841 250 E CB -0.104 29.588 29.700 -0.012 0.000 0.783 250 E HN 0.564 nan 8.360 nan 0.000 0.481 251 E N 0.103 120.291 120.200 -0.020 0.000 2.422 251 E HA 0.379 4.729 4.350 -0.000 0.000 0.267 251 E C -0.230 176.357 176.600 -0.023 0.000 1.466 251 E CA 0.428 56.816 56.400 -0.020 0.000 1.767 251 E CB -0.582 29.106 29.700 -0.020 0.000 1.471 251 E HN 0.111 nan 8.360 nan 0.000 0.446 252 S N -1.265 114.421 115.700 -0.024 0.000 2.709 252 S HA 0.225 4.695 4.470 -0.000 0.000 0.305 252 S C 0.756 175.339 174.600 -0.027 0.000 0.974 252 S CA 0.195 58.379 58.200 -0.027 0.000 0.837 252 S CB 0.742 63.921 63.200 -0.034 0.000 1.032 252 S HN 0.751 nan 8.310 nan 0.000 0.461 253 S N 2.579 118.265 115.700 -0.024 0.000 2.470 253 S HA 0.150 4.620 4.470 -0.000 0.000 0.222 253 S C 1.304 175.888 174.600 -0.027 0.000 1.024 253 S CA 0.689 58.876 58.200 -0.022 0.000 0.931 253 S CB -0.243 62.947 63.200 -0.016 0.000 0.791 253 S HN 0.736 nan 8.310 nan 0.000 0.513 254 E N 1.164 121.345 120.200 -0.031 0.000 2.112 254 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 254 E C 1.861 178.428 176.600 -0.054 0.000 0.979 254 E CA 1.020 57.399 56.400 -0.035 0.000 0.814 254 E CB -0.189 29.493 29.700 -0.030 0.000 0.762 254 E HN 0.666 nan 8.360 nan 0.000 0.460 255 I N 0.814 121.342 120.570 -0.070 0.000 2.142 255 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 255 I C 2.721 178.784 176.117 -0.091 0.000 1.078 255 I CA 1.119 62.352 61.300 -0.113 0.000 1.343 255 I CB -0.436 37.489 38.000 -0.125 0.000 1.046 255 I HN 0.136 nan 8.210 nan 0.000 0.405 256 Q N 0.726 120.493 119.800 -0.054 0.000 2.308 256 Q HA -0.248 4.092 4.340 -0.000 0.000 0.209 256 Q C 2.299 178.281 176.000 -0.030 0.000 0.985 256 Q CA 1.432 57.215 55.803 -0.033 0.000 0.881 256 Q CB -0.022 28.702 28.738 -0.022 0.000 0.917 256 Q HN 0.355 nan 8.270 nan 0.000 0.443 257 R N -1.057 119.422 120.500 -0.035 0.000 2.112 257 R HA -0.030 4.310 4.340 -0.000 0.000 0.216 257 R C 1.993 178.279 176.300 -0.024 0.000 1.080 257 R CA 0.817 56.903 56.100 -0.023 0.000 0.996 257 R CB 0.253 30.542 30.300 -0.019 0.000 0.902 257 R HN 0.145 nan 8.270 nan 0.000 0.449 258 V N 0.516 120.403 119.914 -0.045 0.000 2.343 258 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 258 V C 2.323 178.399 176.094 -0.029 0.000 1.051 258 V CA 1.391 63.665 62.300 -0.044 0.000 1.036 258 V CB -0.205 31.558 31.823 -0.099 0.000 0.654 258 V HN 0.128 nan 8.190 nan 0.000 0.451 259 V N 1.054 120.938 119.914 -0.050 0.000 2.358 259 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 259 V C 2.660 178.753 176.094 -0.002 0.000 1.047 259 V CA 2.105 64.395 62.300 -0.016 0.000 1.035 259 V CB -1.375 30.443 31.823 -0.009 0.000 0.658 259 V HN 0.596 nan 8.190 nan 0.000 0.452 260 G N -0.304 108.491 108.800 -0.007 0.000 2.418 260 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 260 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 260 G C 1.768 176.678 174.900 0.017 0.000 1.158 260 G CA 1.058 46.158 45.100 0.000 0.000 0.771 260 G HN 0.598 nan 8.290 nan 0.000 0.545 261 A N 0.434 123.267 122.820 0.021 0.000 1.902 261 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 261 A C 2.436 180.056 177.584 0.060 0.000 1.181 261 A CA 1.259 53.317 52.037 0.036 0.000 0.623 261 A CB -0.380 18.640 19.000 0.032 0.000 0.818 261 A HN 0.357 nan 8.150 nan 0.000 0.443 262 L N -1.065 120.202 121.223 0.074 0.000 2.072 262 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 262 L C 2.588 179.531 176.870 0.122 0.000 1.079 262 L CA 1.372 56.282 54.840 0.116 0.000 0.752 262 L CB -0.513 41.638 42.059 0.153 0.000 0.906 262 L HN 0.454 nan 8.230 nan 0.000 0.436 263 E N -0.208 120.031 120.200 0.065 0.000 2.097 263 E HA -0.306 4.044 4.350 -0.000 0.000 0.196 263 E C 2.231 178.889 176.600 0.096 0.000 1.000 263 E CA 1.516 57.940 56.400 0.040 0.000 0.804 263 E CB -0.052 29.639 29.700 -0.014 0.000 0.740 263 E HN 0.514 nan 8.360 nan 0.000 0.454 264 Q N 0.321 120.167 119.800 0.076 0.000 2.050 264 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 264 Q C 2.279 178.336 176.000 0.095 0.000 0.980 264 Q CA 1.554 57.401 55.803 0.074 0.000 0.840 264 Q CB -0.139 28.629 28.738 0.050 0.000 0.898 264 Q HN 0.281 nan 8.270 nan 0.000 0.424 265 Q N -0.091 119.771 119.800 0.102 0.000 2.045 265 Q HA -0.276 4.064 4.340 -0.000 0.000 0.206 265 Q C 1.914 177.991 176.000 0.129 0.000 0.991 265 Q CA 1.886 57.750 55.803 0.101 0.000 0.851 265 Q CB -0.293 28.507 28.738 0.103 0.000 0.911 265 Q HN 0.469 nan 8.270 nan 0.000 0.418 266 Y N 1.060 121.382 120.300 0.036 0.000 2.097 266 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 266 Y C 1.856 177.775 175.900 0.031 0.000 1.152 266 Y CA 2.094 60.214 58.100 0.033 0.000 1.136 266 Y CB -0.058 38.421 38.460 0.032 0.000 0.975 266 Y HN 0.286 nan 8.280 nan 0.000 0.498 267 D N -0.958 119.626 120.400 0.306 0.000 2.144 267 D HA -0.177 4.462 4.640 -0.000 0.000 0.200 267 D C 2.420 178.780 176.300 0.100 0.000 0.978 267 D CA 1.491 55.613 54.000 0.202 0.000 0.833 267 D CB -0.566 40.323 40.800 0.147 0.000 0.961 267 D HN 0.378 nan 8.370 nan 0.000 0.470 268 S N 0.421 116.169 115.700 0.080 0.000 2.368 268 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 268 S C 1.893 176.513 174.600 0.033 0.000 1.029 268 S CA 1.357 59.587 58.200 0.050 0.000 0.988 268 S CB -0.006 63.221 63.200 0.046 0.000 0.838 268 S HN -0.015 nan 8.310 nan 0.000 0.462 269 E N 0.495 120.704 120.200 0.016 0.000 2.204 269 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 269 E C 1.790 178.384 176.600 -0.010 0.000 0.989 269 E CA 0.606 56.999 56.400 -0.012 0.000 0.824 269 E CB -0.503 29.162 29.700 -0.058 0.000 0.756 269 E HN 0.477 nan 8.360 nan 0.000 0.477 270 L N 0.944 122.150 121.223 -0.029 0.000 2.027 270 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 270 L C 1.904 178.817 176.870 0.071 0.000 1.074 270 L CA 1.886 56.732 54.840 0.009 0.000 0.745 270 L CB -0.534 41.539 42.059 0.024 0.000 0.898 270 L HN 0.153 nan 8.230 nan 0.000 0.433 271 E N -0.914 119.317 120.200 0.051 0.000 2.058 271 E HA -0.247 4.102 4.350 -0.000 0.000 0.194 271 E C 2.331 178.947 176.600 0.027 0.000 0.997 271 E CA 1.243 57.664 56.400 0.035 0.000 0.801 271 E CB -0.111 29.606 29.700 0.029 0.000 0.746 271 E HN 0.422 nan 8.360 nan 0.000 0.450 272 R N -0.115 120.407 120.500 0.037 0.000 2.094 272 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 272 R C 2.410 178.738 176.300 0.048 0.000 1.137 272 R CA 1.729 57.850 56.100 0.035 0.000 0.943 272 R CB -0.535 29.789 30.300 0.040 0.000 0.850 272 R HN 0.295 nan 8.270 nan 0.000 0.433 273 Y N 1.483 121.762 120.300 -0.036 0.000 2.333 273 Y HA -0.096 4.454 4.550 -0.000 0.000 0.290 273 Y C 0.721 176.603 175.900 -0.030 0.000 1.144 273 Y CA 1.077 59.154 58.100 -0.038 0.000 1.228 273 Y CB 0.060 38.486 38.460 -0.056 0.000 0.985 273 Y HN -0.095 nan 8.280 nan 0.000 0.542 274 R N 0.000 120.415 120.500 -0.142 0.000 2.786 274 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 274 R CA 0.000 55.985 56.100 -0.192 0.000 0.921 274 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535