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 2r6k_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPKLHYFNAR GRMESTRWLL AAAGVEFEEK FIKSAEDLDK LRNDGYLMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAVLN YIASKYNLYG KDIKERALID MYIEGIADLG DATA SEQUENCE EMILLLPVCP PEEKDAKLAL IKEKIKNRYF PAFEKVLKSH GQDYLVGNKL DATA SEQUENCE SRADIHLVEL LYYVEELDSS LISSFPLLKA LKTRISNLPT VKKFLQPGSP DATA SEQUENCE RKPPMDEKSL EEARKIFRF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.656 176.600 0.094 0.000 0.988 4 K CA 0.000 56.334 56.287 0.078 0.000 0.838 4 K CB 0.000 32.534 32.500 0.057 0.000 1.064 5 P HA 0.037 nan 4.420 nan 0.000 0.265 5 P C -1.345 176.021 177.300 0.110 0.000 1.193 5 P CA 0.006 63.177 63.100 0.118 0.000 0.765 5 P CB 0.495 32.277 31.700 0.137 0.000 0.823 6 K N 3.438 123.869 120.400 0.051 0.000 2.358 6 K HA 0.422 4.754 4.320 0.020 0.000 0.260 6 K C -1.081 175.466 176.600 -0.089 0.000 0.956 6 K CA -0.538 55.736 56.287 -0.022 0.000 0.834 6 K CB 0.619 33.095 32.500 -0.040 0.000 1.102 6 K HN 0.393 nan 8.250 nan 0.000 0.431 7 L N 5.016 126.171 121.223 -0.113 0.000 2.287 7 L HA 0.397 4.749 4.340 0.020 0.000 0.287 7 L C -0.204 176.611 176.870 -0.092 0.000 1.022 7 L CA -0.933 53.869 54.840 -0.064 0.000 0.814 7 L CB 1.078 43.104 42.059 -0.054 0.000 1.217 7 L HN 0.520 nan 8.230 nan 0.000 0.420 8 H N 3.777 122.954 119.070 0.179 0.000 2.541 8 H HA 0.467 5.035 4.556 0.020 0.000 0.316 8 H C -1.294 174.282 175.328 0.412 0.000 1.043 8 H CA -0.189 56.004 56.048 0.241 0.000 1.232 8 H CB 1.916 31.808 29.762 0.217 0.000 1.406 8 H HN 0.519 nan 8.280 nan 0.000 0.469 9 Y N 2.793 123.328 120.300 0.391 0.000 2.788 9 Y HA 0.183 4.747 4.550 0.023 0.000 0.335 9 Y C -1.088 175.172 175.900 0.600 0.000 1.287 9 Y CA -1.603 56.790 58.100 0.488 0.000 1.068 9 Y CB 1.171 39.886 38.460 0.425 0.000 1.340 9 Y HN 0.448 nan 8.280 nan 0.000 0.449 10 F N 1.040 120.894 119.950 -0.160 0.000 2.352 10 F HA 0.423 4.962 4.527 0.020 0.000 0.304 10 F C 0.359 176.245 175.800 0.142 0.000 1.215 10 F CA -0.886 57.120 58.000 0.009 0.000 1.121 10 F CB 0.487 39.403 39.000 -0.141 0.000 1.329 10 F HN 0.463 nan 8.300 nan 0.000 0.528 11 N N 1.760 120.198 118.700 -0.436 0.000 2.895 11 N HA 0.428 5.180 4.740 0.020 0.000 0.277 11 N C -1.217 173.866 175.510 -0.712 0.000 1.185 11 N CA 0.261 52.849 53.050 -0.770 0.000 1.106 11 N CB -0.205 37.667 38.487 -1.026 0.000 1.422 11 N HN 0.894 nan 8.380 nan 0.000 0.521 12 A N 2.350 124.838 122.820 -0.554 0.000 2.564 12 A HA 0.440 4.772 4.320 0.020 0.000 0.291 12 A C 0.746 178.326 177.584 -0.007 0.000 1.102 12 A CA -0.647 51.128 52.037 -0.436 0.000 0.660 12 A CB 1.011 19.437 19.000 -0.957 0.000 1.283 12 A HN 0.411 nan 8.150 nan 0.000 0.430 13 R N -0.069 120.457 120.500 0.044 0.000 2.092 13 R HA 0.204 4.556 4.340 0.020 0.000 0.226 13 R C 1.692 178.107 176.300 0.192 0.000 1.140 13 R CA 1.985 58.154 56.100 0.115 0.000 0.910 13 R CB -0.712 29.609 30.300 0.035 0.000 0.822 13 R HN 1.725 nan 8.270 nan 0.000 0.433 14 G N 0.474 109.433 108.800 0.264 0.000 2.602 14 G HA2 -0.381 3.591 3.960 0.020 0.000 0.306 14 G HA3 -0.381 3.591 3.960 0.020 0.000 0.306 14 G C 0.130 175.075 174.900 0.075 0.000 1.301 14 G CA 0.747 46.061 45.100 0.358 0.000 0.974 14 G HN 0.484 nan 8.290 nan 0.000 0.547 15 R N -0.631 119.844 120.500 -0.042 0.000 2.356 15 R HA 0.308 4.660 4.340 0.020 0.000 0.234 15 R C 1.946 178.043 176.300 -0.339 0.000 0.929 15 R CA 0.689 56.693 56.100 -0.160 0.000 1.084 15 R CB 0.110 30.369 30.300 -0.068 0.000 1.105 15 R HN 0.405 nan 8.270 nan 0.000 0.515 16 M N 0.013 119.264 119.600 -0.581 0.000 2.491 16 M HA 0.120 4.612 4.480 0.020 0.000 0.259 16 M C 1.646 177.866 176.300 -0.134 0.000 1.163 16 M CA 1.138 56.170 55.300 -0.447 0.000 1.109 16 M CB 0.509 32.690 32.600 -0.698 0.000 1.353 16 M HN -0.167 nan 8.290 nan 0.000 0.500 17 E N 0.288 120.478 120.200 -0.018 0.000 2.147 17 E HA -0.201 4.161 4.350 0.020 0.000 0.199 17 E C 1.707 178.460 176.600 0.255 0.000 1.005 17 E CA 2.219 58.744 56.400 0.208 0.000 0.810 17 E CB -0.197 29.680 29.700 0.296 0.000 0.736 17 E HN 0.670 nan 8.360 nan 0.000 0.460 18 S N -2.002 113.761 115.700 0.105 0.000 2.489 18 S HA -0.034 4.448 4.470 0.020 0.000 0.228 18 S C 1.936 176.597 174.600 0.102 0.000 0.995 18 S CA 1.022 59.275 58.200 0.090 0.000 0.934 18 S CB -0.147 63.057 63.200 0.007 0.000 0.771 18 S HN 0.177 nan 8.310 nan 0.000 0.522 19 T N 2.673 117.237 114.554 0.016 0.000 2.851 19 T HA 0.052 4.414 4.350 0.020 0.000 0.262 19 T C 1.969 176.562 174.700 -0.178 0.000 1.043 19 T CA 0.929 62.988 62.100 -0.068 0.000 1.140 19 T CB -0.148 68.650 68.868 -0.118 0.000 0.872 19 T HN 0.471 nan 8.240 nan 0.000 0.446 20 R N 0.207 120.610 120.500 -0.160 0.000 2.080 20 R HA -0.114 4.238 4.340 0.020 0.000 0.236 20 R C 2.305 178.406 176.300 -0.332 0.000 1.137 20 R CA 1.679 57.627 56.100 -0.252 0.000 0.943 20 R CB -0.584 29.806 30.300 0.150 0.000 0.846 20 R HN 0.383 nan 8.270 nan 0.000 0.431 21 W N 1.110 122.116 121.300 -0.490 0.000 2.338 21 W HA -0.158 4.509 4.660 0.012 0.000 0.304 21 W C 2.155 178.377 176.519 -0.495 0.000 1.212 21 W CA 0.722 57.627 57.345 -0.734 0.000 1.264 21 W CB -0.736 28.521 29.460 -0.338 0.000 1.142 21 W HN 0.080 nan 8.180 nan 0.000 0.512 22 L N -0.105 121.090 121.223 -0.047 0.000 2.046 22 L HA -0.145 4.207 4.340 0.020 0.000 0.208 22 L C 2.157 178.931 176.870 -0.161 0.000 1.077 22 L CA 1.822 56.593 54.840 -0.115 0.000 0.747 22 L CB -1.025 40.993 42.059 -0.068 0.000 0.896 22 L HN -0.021 nan 8.230 nan 0.000 0.432 23 L N -0.985 120.126 121.223 -0.187 0.000 2.017 23 L HA -0.188 4.164 4.340 0.020 0.000 0.208 23 L C 2.665 179.460 176.870 -0.125 0.000 1.073 23 L CA 1.213 55.952 54.840 -0.167 0.000 0.745 23 L CB -0.971 40.971 42.059 -0.195 0.000 0.894 23 L HN 0.360 nan 8.230 nan 0.000 0.432 24 A N 0.207 122.929 122.820 -0.164 0.000 1.858 24 A HA -0.210 4.122 4.320 0.020 0.000 0.216 24 A C 2.522 179.988 177.584 -0.196 0.000 1.190 24 A CA 1.832 53.760 52.037 -0.183 0.000 0.617 24 A CB -0.934 17.734 19.000 -0.553 0.000 0.827 24 A HN 0.397 nan 8.150 nan 0.000 0.443 25 A N -0.568 122.107 122.820 -0.242 0.000 2.084 25 A HA 0.124 4.456 4.320 0.020 0.000 0.221 25 A C 2.142 179.655 177.584 -0.118 0.000 1.161 25 A CA 2.038 53.993 52.037 -0.136 0.000 0.653 25 A CB -0.705 18.243 19.000 -0.087 0.000 0.802 25 A HN 1.208 nan 8.150 nan 0.000 0.457 26 A N -2.121 120.601 122.820 -0.163 0.000 2.275 26 A HA 0.446 4.778 4.320 0.020 0.000 0.212 26 A C 1.705 179.162 177.584 -0.212 0.000 1.201 26 A CA 1.036 52.959 52.037 -0.192 0.000 0.843 26 A CB -0.814 18.006 19.000 -0.299 0.000 0.873 26 A HN 1.868 nan 8.150 nan 0.000 0.492 27 G N -1.230 107.476 108.800 -0.157 0.000 2.148 27 G HA2 -0.207 3.765 3.960 0.020 0.000 0.254 27 G HA3 -0.207 3.765 3.960 0.020 0.000 0.254 27 G C 0.149 174.965 174.900 -0.140 0.000 0.981 27 G CA 0.222 45.250 45.100 -0.119 0.000 0.670 27 G HN 0.793 nan 8.290 nan 0.000 0.528 28 V N 1.063 120.858 119.914 -0.199 0.000 2.461 28 V HA 0.389 4.521 4.120 0.020 0.000 0.275 28 V C 0.650 176.753 176.094 0.015 0.000 1.047 28 V CA -0.381 61.831 62.300 -0.146 0.000 0.955 28 V CB 1.413 33.074 31.823 -0.270 0.000 0.988 28 V HN 0.414 nan 8.190 nan 0.000 0.471 29 E N 4.552 124.745 120.200 -0.011 0.000 2.313 29 E HA 0.630 4.992 4.350 0.020 0.000 0.272 29 E C -0.927 175.695 176.600 0.036 0.000 1.038 29 E CA -0.266 56.085 56.400 -0.083 0.000 0.863 29 E CB 1.538 31.169 29.700 -0.116 0.000 1.060 29 E HN 0.613 nan 8.360 nan 0.000 0.402 30 F N -1.441 118.491 119.950 -0.029 0.000 2.643 30 F HA 0.528 5.062 4.527 0.012 0.000 0.314 30 F C -0.607 175.170 175.800 -0.039 0.000 1.096 30 F CA -1.206 56.778 58.000 -0.027 0.000 0.953 30 F CB 1.063 40.050 39.000 -0.022 0.000 1.345 30 F HN 0.173 nan 8.300 nan 0.000 0.468 31 E N 0.841 121.164 120.200 0.204 0.000 2.202 31 E HA 0.380 4.742 4.350 0.020 0.000 0.272 31 E C -1.231 175.418 176.600 0.081 0.000 0.951 31 E CA -0.938 55.489 56.400 0.044 0.000 0.813 31 E CB 2.289 31.976 29.700 -0.021 0.000 1.151 31 E HN 0.662 nan 8.360 nan 0.000 0.398 32 E N 1.553 121.687 120.200 -0.110 0.000 2.212 32 E HA 0.329 4.691 4.350 0.020 0.000 0.270 32 E C -0.584 175.690 176.600 -0.543 0.000 0.956 32 E CA -0.768 55.417 56.400 -0.358 0.000 0.825 32 E CB 2.074 31.430 29.700 -0.572 0.000 1.167 32 E HN 0.115 nan 8.360 nan 0.000 0.400 33 K N 2.869 122.973 120.400 -0.493 0.000 2.507 33 K HA 0.255 4.587 4.320 0.020 0.000 0.253 33 K C -1.454 175.068 176.600 -0.129 0.000 0.969 33 K CA -0.550 55.548 56.287 -0.314 0.000 0.908 33 K CB 0.466 32.856 32.500 -0.184 0.000 1.127 33 K HN 0.309 nan 8.250 nan 0.000 0.437 34 F N 4.907 124.921 119.950 0.106 0.000 2.421 34 F HA 0.318 4.857 4.527 0.020 0.000 0.358 34 F C 0.713 176.580 175.800 0.113 0.000 1.115 34 F CA -0.830 57.244 58.000 0.123 0.000 1.160 34 F CB 0.320 39.373 39.000 0.088 0.000 1.123 34 F HN 0.300 nan 8.300 nan 0.000 0.508 35 I N 5.200 125.967 120.570 0.328 0.000 2.598 35 I HA 0.010 4.192 4.170 0.020 0.000 0.284 35 I C 1.067 177.273 176.117 0.149 0.000 1.140 35 I CA 0.475 61.883 61.300 0.180 0.000 1.420 35 I CB 0.513 38.584 38.000 0.120 0.000 1.387 35 I HN 0.599 nan 8.210 nan 0.000 0.553 36 K N 4.265 124.709 120.400 0.074 0.000 2.402 36 K HA 0.212 4.544 4.320 0.020 0.000 0.204 36 K C -0.092 176.493 176.600 -0.024 0.000 1.056 36 K CA 0.081 56.396 56.287 0.046 0.000 1.069 36 K CB 0.646 33.176 32.500 0.051 0.000 0.888 36 K HN 0.718 nan 8.250 nan 0.000 0.546 37 S N -1.250 114.408 115.700 -0.069 0.000 2.550 37 S HA 0.541 5.023 4.470 0.020 0.000 0.270 37 S C 0.700 175.216 174.600 -0.140 0.000 1.145 37 S CA -0.437 57.707 58.200 -0.094 0.000 0.852 37 S CB 1.837 65.005 63.200 -0.053 0.000 1.119 37 S HN -0.010 nan 8.310 nan 0.000 0.465 38 A N 1.373 124.107 122.820 -0.143 0.000 1.917 38 A HA -0.162 4.170 4.320 0.020 0.000 0.219 38 A C 1.897 179.426 177.584 -0.092 0.000 1.182 38 A CA 2.181 54.135 52.037 -0.137 0.000 0.633 38 A CB -1.238 17.701 19.000 -0.101 0.000 0.819 38 A HN 1.083 nan 8.150 nan 0.000 0.448 39 E N -0.530 119.629 120.200 -0.068 0.000 2.285 39 E HA -0.113 4.249 4.350 0.020 0.000 0.194 39 E C 1.059 177.630 176.600 -0.049 0.000 0.997 39 E CA 0.915 57.284 56.400 -0.051 0.000 0.845 39 E CB -0.288 29.388 29.700 -0.039 0.000 0.782 39 E HN 0.437 nan 8.360 nan 0.000 0.491 40 D N 0.707 121.077 120.400 -0.049 0.000 2.123 40 D HA -0.155 4.497 4.640 0.020 0.000 0.196 40 D C 1.785 178.061 176.300 -0.040 0.000 0.992 40 D CA 0.921 54.901 54.000 -0.032 0.000 0.833 40 D CB -0.134 40.662 40.800 -0.007 0.000 0.954 40 D HN 0.216 nan 8.370 nan 0.000 0.455 41 L N 1.275 122.460 121.223 -0.064 0.000 2.023 41 L HA -0.106 4.246 4.340 0.020 0.000 0.205 41 L C 1.360 178.211 176.870 -0.032 0.000 1.073 41 L CA 1.797 56.608 54.840 -0.049 0.000 0.745 41 L CB -0.743 41.258 42.059 -0.097 0.000 0.900 41 L HN -0.180 nan 8.230 nan 0.000 0.435 42 D N -0.037 120.340 120.400 -0.038 0.000 2.203 42 D HA -0.265 4.387 4.640 0.020 0.000 0.199 42 D C 2.083 178.355 176.300 -0.047 0.000 0.997 42 D CA 1.374 55.356 54.000 -0.030 0.000 0.863 42 D CB -0.142 40.641 40.800 -0.028 0.000 0.928 42 D HN 0.435 nan 8.370 nan 0.000 0.458 43 K N 0.462 120.823 120.400 -0.065 0.000 2.026 43 K HA -0.112 4.220 4.320 0.020 0.000 0.208 43 K C 2.322 178.830 176.600 -0.153 0.000 1.048 43 K CA 0.637 56.865 56.287 -0.099 0.000 0.929 43 K CB -0.214 32.225 32.500 -0.102 0.000 0.713 43 K HN 0.103 nan 8.250 nan 0.000 0.439 44 L N 0.741 121.875 121.223 -0.149 0.000 1.989 44 L HA -0.223 4.129 4.340 0.020 0.000 0.211 44 L C 2.676 179.500 176.870 -0.078 0.000 1.071 44 L CA 1.635 56.368 54.840 -0.178 0.000 0.749 44 L CB -0.393 41.605 42.059 -0.102 0.000 0.890 44 L HN 0.179 nan 8.230 nan 0.000 0.431 45 R N -0.299 120.184 120.500 -0.029 0.000 2.103 45 R HA -0.163 4.189 4.340 0.020 0.000 0.242 45 R C 2.017 178.313 176.300 -0.006 0.000 1.142 45 R CA 1.641 57.743 56.100 0.004 0.000 0.960 45 R CB -0.445 29.863 30.300 0.014 0.000 0.858 45 R HN 0.422 nan 8.270 nan 0.000 0.439 46 N N 0.324 119.004 118.700 -0.033 0.000 2.376 46 N HA -0.078 4.674 4.740 0.020 0.000 0.177 46 N C 0.461 175.954 175.510 -0.027 0.000 1.024 46 N CA 0.936 53.969 53.050 -0.027 0.000 0.893 46 N CB 0.026 38.490 38.487 -0.038 0.000 0.980 46 N HN 0.121 nan 8.380 nan 0.000 0.439 47 D N 0.048 120.407 120.400 -0.068 0.000 2.324 47 D HA 0.133 4.785 4.640 0.020 0.000 0.235 47 D C 0.992 177.380 176.300 0.146 0.000 1.095 47 D CA 0.139 54.114 54.000 -0.042 0.000 0.871 47 D CB -0.490 40.106 40.800 -0.340 0.000 0.906 47 D HN 0.267 nan 8.370 nan 0.000 0.522 48 G N 0.651 109.509 108.800 0.097 0.000 2.233 48 G HA2 -0.385 3.587 3.960 0.020 0.000 0.270 48 G HA3 -0.385 3.587 3.960 0.020 0.000 0.270 48 G C 0.671 175.670 174.900 0.165 0.000 1.011 48 G CA 0.189 45.350 45.100 0.102 0.000 0.762 48 G HN 0.351 nan 8.290 nan 0.000 0.511 49 Y N -0.599 119.661 120.300 -0.067 0.000 2.578 49 Y HA 0.360 4.922 4.550 0.021 0.000 0.297 49 Y C 1.557 177.409 175.900 -0.081 0.000 1.176 49 Y CA 0.215 58.263 58.100 -0.087 0.000 1.315 49 Y CB 0.293 38.671 38.460 -0.136 0.000 1.031 49 Y HN 0.340 nan 8.280 nan 0.000 0.524 50 L N -0.330 120.934 121.223 0.069 0.000 2.415 50 L HA 0.244 4.596 4.340 0.020 0.000 0.268 50 L C 1.131 177.964 176.870 -0.061 0.000 0.984 50 L CA -0.210 54.646 54.840 0.027 0.000 0.853 50 L CB 1.581 43.681 42.059 0.068 0.000 1.215 50 L HN 0.016 nan 8.230 nan 0.000 0.419 51 M N 2.117 121.612 119.600 -0.174 0.000 2.149 51 M HA -0.102 4.390 4.480 0.020 0.000 0.261 51 M C 0.310 176.288 176.300 -0.537 0.000 1.064 51 M CA 2.294 57.334 55.300 -0.435 0.000 1.102 51 M CB 0.189 32.394 32.600 -0.658 0.000 1.369 51 M HN 0.503 nan 8.290 nan 0.000 0.408 52 F N 0.384 120.352 119.950 0.031 0.000 2.735 52 F HA 0.239 4.778 4.527 0.019 0.000 0.304 52 F C 0.428 176.251 175.800 0.038 0.000 1.119 52 F CA -0.565 57.452 58.000 0.028 0.000 1.280 52 F CB 0.148 39.161 39.000 0.021 0.000 0.994 52 F HN 0.162 nan 8.300 nan 0.000 0.520 53 Q N -0.943 118.942 119.800 0.142 0.000 2.393 53 Q HA -0.272 4.080 4.340 0.020 0.000 0.235 53 Q C -0.275 175.818 176.000 0.156 0.000 0.823 53 Q CA 1.017 56.893 55.803 0.122 0.000 1.284 53 Q CB -2.222 26.577 28.738 0.102 0.000 1.669 53 Q HN 0.553 nan 8.270 nan 0.000 0.597 54 Q N -0.132 119.783 119.800 0.191 0.000 2.297 54 Q HA 0.726 5.078 4.340 0.020 0.000 0.268 54 Q C 0.241 176.370 176.000 0.216 0.000 1.045 54 Q CA -0.496 55.424 55.803 0.195 0.000 0.861 54 Q CB 2.428 31.263 28.738 0.161 0.000 1.344 54 Q HN 0.159 nan 8.270 nan 0.000 0.452 55 V N -1.980 118.097 119.914 0.272 0.000 2.994 55 V HA 0.638 4.771 4.120 0.020 0.000 0.318 55 V C -2.569 173.740 176.094 0.357 0.000 1.085 55 V CA -2.751 59.756 62.300 0.345 0.000 0.998 55 V CB 0.812 32.914 31.823 0.465 0.000 1.063 55 V HN 0.587 nan 8.190 nan 0.000 0.447 56 P HA 0.149 nan 4.420 nan 0.000 0.264 56 P C -0.563 176.884 177.300 0.245 0.000 1.179 56 P CA 0.326 63.607 63.100 0.301 0.000 0.763 56 P CB 0.168 31.907 31.700 0.066 0.000 0.806 57 M N 3.055 122.822 119.600 0.278 0.000 2.572 57 M HA 0.522 5.014 4.480 0.020 0.000 0.299 57 M C -1.921 174.520 176.300 0.235 0.000 1.205 57 M CA -0.968 54.458 55.300 0.210 0.000 0.876 57 M CB 2.470 35.176 32.600 0.176 0.000 1.728 57 M HN 0.034 nan 8.290 nan 0.000 0.458 58 V N 2.825 122.830 119.914 0.152 0.000 2.668 58 V HA 0.370 4.502 4.120 0.020 0.000 0.304 58 V C -0.921 175.219 176.094 0.076 0.000 1.071 58 V CA -0.811 61.561 62.300 0.119 0.000 0.894 58 V CB 2.206 34.052 31.823 0.038 0.000 1.008 58 V HN 0.833 nan 8.190 nan 0.000 0.425 59 E N 5.034 125.295 120.200 0.102 0.000 2.089 59 E HA 0.652 5.014 4.350 0.020 0.000 0.284 59 E C -0.786 175.827 176.600 0.022 0.000 1.023 59 E CA -0.186 56.241 56.400 0.045 0.000 0.819 59 E CB 2.269 32.023 29.700 0.089 0.000 1.076 59 E HN 0.572 nan 8.360 nan 0.000 0.396 60 I N 2.350 122.905 120.570 -0.024 0.000 2.680 60 I HA 0.095 4.277 4.170 0.020 0.000 0.291 60 I C -1.219 174.867 176.117 -0.051 0.000 1.244 60 I CA -0.475 60.823 61.300 -0.002 0.000 1.042 60 I CB 1.666 39.675 38.000 0.016 0.000 1.277 60 I HN 0.387 nan 8.210 nan 0.000 0.423 61 D N 5.707 126.114 120.400 0.013 0.000 2.708 61 D HA -0.189 4.463 4.640 0.020 0.000 0.236 61 D C 1.000 177.280 176.300 -0.034 0.000 1.146 61 D CA 1.756 55.764 54.000 0.014 0.000 0.662 61 D CB -1.103 39.745 40.800 0.079 0.000 1.059 61 D HN 1.247 nan 8.370 nan 0.000 0.428 62 G N -1.374 107.403 108.800 -0.039 0.000 2.189 62 G HA2 -0.373 3.599 3.960 0.020 0.000 0.267 62 G HA3 -0.373 3.599 3.960 0.020 0.000 0.267 62 G C 0.445 175.291 174.900 -0.090 0.000 0.975 62 G CA 0.877 45.943 45.100 -0.055 0.000 0.644 62 G HN 0.473 nan 8.290 nan 0.000 0.537 63 M N -0.598 118.932 119.600 -0.116 0.000 2.409 63 M HA 0.483 4.975 4.480 0.020 0.000 0.329 63 M C 0.371 176.587 176.300 -0.140 0.000 1.180 63 M CA -0.346 54.869 55.300 -0.141 0.000 1.053 63 M CB 1.563 34.046 32.600 -0.195 0.000 1.586 63 M HN -0.029 nan 8.290 nan 0.000 0.461 64 K N 2.431 122.745 120.400 -0.143 0.000 2.598 64 K HA 0.409 4.741 4.320 0.020 0.000 0.226 64 K C -0.973 175.577 176.600 -0.083 0.000 1.156 64 K CA -0.151 56.059 56.287 -0.128 0.000 1.122 64 K CB 0.168 32.549 32.500 -0.199 0.000 1.739 64 K HN 0.572 nan 8.250 nan 0.000 0.472 65 L N 3.470 124.646 121.223 -0.077 0.000 2.565 65 L HA 0.029 4.381 4.340 0.020 0.000 0.275 65 L C 0.736 177.614 176.870 0.014 0.000 1.137 65 L CA -0.190 54.619 54.840 -0.051 0.000 0.915 65 L CB -0.024 41.981 42.059 -0.090 0.000 1.232 65 L HN 0.255 nan 8.230 nan 0.000 0.473 66 V N 2.494 122.433 119.914 0.041 0.000 3.665 66 V HA 0.404 4.536 4.120 0.020 0.000 0.279 66 V C -0.077 176.088 176.094 0.118 0.000 1.000 66 V CA -0.826 61.535 62.300 0.103 0.000 0.935 66 V CB 0.962 32.871 31.823 0.143 0.000 1.240 66 V HN 0.828 nan 8.190 nan 0.000 0.418 67 Q N -0.388 119.499 119.800 0.144 0.000 3.072 67 Q HA -0.164 4.188 4.340 0.020 0.000 0.063 67 Q C 1.073 177.106 176.000 0.054 0.000 1.624 67 Q CA 0.929 56.792 55.803 0.099 0.000 0.332 67 Q CB -1.414 27.393 28.738 0.115 0.000 0.594 67 Q HN 1.139 nan 8.270 nan 0.000 0.321 68 T N 2.571 117.138 114.554 0.021 0.000 2.620 68 T HA -0.267 4.095 4.350 0.020 0.000 0.267 68 T C 1.662 176.359 174.700 -0.006 0.000 1.044 68 T CA 2.101 64.195 62.100 -0.010 0.000 1.161 68 T CB -0.045 68.797 68.868 -0.044 0.000 0.862 68 T HN 0.471 nan 8.240 nan 0.000 0.438 69 R N 0.728 121.227 120.500 -0.001 0.000 2.148 69 R HA 0.206 4.559 4.340 0.020 0.000 0.223 69 R C 2.867 179.197 176.300 0.050 0.000 1.088 69 R CA 0.853 56.956 56.100 0.005 0.000 0.985 69 R CB -0.392 29.912 30.300 0.006 0.000 0.880 69 R HN 0.397 nan 8.270 nan 0.000 0.451 70 A N 0.938 123.796 122.820 0.063 0.000 1.902 70 A HA -0.127 4.205 4.320 0.020 0.000 0.217 70 A C 2.322 179.971 177.584 0.109 0.000 1.181 70 A CA 1.452 53.543 52.037 0.089 0.000 0.623 70 A CB -0.508 18.538 19.000 0.076 0.000 0.818 70 A HN 0.090 nan 8.150 nan 0.000 0.443 71 V N 0.162 120.121 119.914 0.075 0.000 2.244 71 V HA -0.251 3.881 4.120 0.020 0.000 0.244 71 V C 2.580 178.743 176.094 0.114 0.000 1.042 71 V CA 1.933 64.282 62.300 0.082 0.000 1.006 71 V CB -0.969 30.875 31.823 0.035 0.000 0.641 71 V HN 0.567 nan 8.190 nan 0.000 0.446 72 L N 0.383 121.641 121.223 0.058 0.000 1.990 72 L HA -0.238 4.114 4.340 0.020 0.000 0.213 72 L C 2.551 179.431 176.870 0.017 0.000 1.072 72 L CA 1.930 56.790 54.840 0.034 0.000 0.755 72 L CB -0.954 41.092 42.059 -0.022 0.000 0.889 72 L HN 0.381 nan 8.230 nan 0.000 0.432 73 N N -0.684 118.049 118.700 0.054 0.000 2.069 73 N HA -0.248 4.504 4.740 0.020 0.000 0.191 73 N C 1.709 177.337 175.510 0.195 0.000 1.031 73 N CA 1.464 54.592 53.050 0.129 0.000 0.852 73 N CB -0.652 38.002 38.487 0.279 0.000 1.018 73 N HN 0.335 nan 8.380 nan 0.000 0.423 74 Y N 1.439 121.797 120.300 0.097 0.000 2.070 74 Y HA -0.182 4.387 4.550 0.032 0.000 0.280 74 Y C 2.233 178.170 175.900 0.061 0.000 1.148 74 Y CA 1.559 59.703 58.100 0.073 0.000 1.125 74 Y CB -0.519 37.969 38.460 0.047 0.000 0.975 74 Y HN -0.041 nan 8.280 nan 0.000 0.492 75 I N 0.331 121.009 120.570 0.179 0.000 2.194 75 I HA -0.396 3.786 4.170 0.020 0.000 0.246 75 I C 2.623 178.780 176.117 0.066 0.000 1.093 75 I CA 1.647 63.044 61.300 0.162 0.000 1.355 75 I CB -0.731 37.386 38.000 0.196 0.000 1.046 75 I HN 0.374 nan 8.210 nan 0.000 0.413 76 A N -0.553 122.259 122.820 -0.014 0.000 2.015 76 A HA -0.133 4.199 4.320 0.020 0.000 0.219 76 A C 2.434 180.036 177.584 0.030 0.000 1.163 76 A CA 1.949 53.940 52.037 -0.076 0.000 0.646 76 A CB -0.500 18.265 19.000 -0.391 0.000 0.806 76 A HN 0.418 nan 8.150 nan 0.000 0.448 77 S N -0.608 115.132 115.700 0.067 0.000 2.388 77 S HA -0.035 4.447 4.470 0.020 0.000 0.223 77 S C 1.925 176.443 174.600 -0.136 0.000 1.034 77 S CA 1.084 59.319 58.200 0.058 0.000 0.963 77 S CB -0.136 63.079 63.200 0.024 0.000 0.827 77 S HN 0.646 nan 8.310 nan 0.000 0.481 78 K N 0.603 120.799 120.400 -0.339 0.000 2.002 78 K HA -0.095 4.237 4.320 0.020 0.000 0.209 78 K C 0.633 176.909 176.600 -0.540 0.000 1.048 78 K CA 1.347 57.297 56.287 -0.562 0.000 0.930 78 K CB -0.194 31.777 32.500 -0.882 0.000 0.714 78 K HN 0.377 nan 8.250 nan 0.000 0.438 79 Y N 0.971 121.214 120.300 -0.096 0.000 2.496 79 Y HA 0.167 4.695 4.550 -0.037 0.000 0.313 79 Y C -0.398 175.470 175.900 -0.052 0.000 1.184 79 Y CA -0.004 58.059 58.100 -0.062 0.000 1.275 79 Y CB -0.634 37.794 38.460 -0.053 0.000 1.103 79 Y HN 0.242 nan 8.280 nan 0.000 0.513 80 N N 0.105 118.821 118.700 0.027 0.000 2.783 80 N HA -0.202 4.550 4.740 0.020 0.000 0.247 80 N C -0.290 175.235 175.510 0.025 0.000 1.089 80 N CA 0.395 53.458 53.050 0.021 0.000 0.690 80 N CB -1.385 37.105 38.487 0.005 0.000 0.991 80 N HN 0.393 nan 8.380 nan 0.000 0.552 81 L N -0.790 120.459 121.223 0.045 0.000 3.429 81 L HA 0.208 4.560 4.340 0.020 0.000 0.311 81 L C -0.212 176.679 176.870 0.034 0.000 1.274 81 L CA -0.076 54.766 54.840 0.002 0.000 1.037 81 L CB 0.372 42.410 42.059 -0.035 0.000 1.433 81 L HN 0.229 nan 8.230 nan 0.000 0.614 82 Y N 1.061 121.345 120.300 -0.027 0.000 2.734 82 Y HA 0.503 5.060 4.550 0.012 0.000 0.278 82 Y C 1.091 176.975 175.900 -0.026 0.000 1.108 82 Y CA -0.433 57.656 58.100 -0.019 0.000 1.211 82 Y CB 0.148 38.593 38.460 -0.024 0.000 1.182 82 Y HN 0.202 nan 8.280 nan 0.000 0.547 83 G N 1.522 110.406 108.800 0.141 0.000 2.804 83 G HA2 -0.343 3.629 3.960 0.020 0.000 0.230 83 G HA3 -0.343 3.629 3.960 0.020 0.000 0.230 83 G C 0.871 175.780 174.900 0.014 0.000 1.386 83 G CA 0.160 45.295 45.100 0.058 0.000 0.875 83 G HN 0.474 nan 8.290 nan 0.000 0.557 84 K N -0.411 119.985 120.400 -0.008 0.000 2.334 84 K HA 0.360 4.692 4.320 0.020 0.000 0.195 84 K C 0.474 177.052 176.600 -0.038 0.000 1.045 84 K CA 1.269 57.543 56.287 -0.021 0.000 1.004 84 K CB 0.404 32.894 32.500 -0.016 0.000 0.837 84 K HN 0.857 nan 8.250 nan 0.000 0.510 85 D N -0.059 120.313 120.400 -0.047 0.000 2.759 85 D HA 0.073 4.725 4.640 0.020 0.000 0.321 85 D C 0.763 177.014 176.300 -0.082 0.000 1.267 85 D CA -0.787 53.178 54.000 -0.059 0.000 0.933 85 D CB 0.272 41.048 40.800 -0.040 0.000 1.431 85 D HN 0.033 nan 8.370 nan 0.000 0.504 86 I N -2.241 118.280 120.570 -0.081 0.000 2.716 86 I HA 0.087 4.269 4.170 0.020 0.000 0.259 86 I C 1.653 177.722 176.117 -0.079 0.000 1.172 86 I CA 0.430 61.669 61.300 -0.100 0.000 1.478 86 I CB -0.157 37.789 38.000 -0.090 0.000 1.104 86 I HN 0.136 nan 8.210 nan 0.000 0.439 87 K N 1.343 121.710 120.400 -0.055 0.000 2.057 87 K HA -0.164 4.168 4.320 0.020 0.000 0.207 87 K C 2.046 178.619 176.600 -0.045 0.000 1.049 87 K CA 1.991 58.253 56.287 -0.042 0.000 0.931 87 K CB -0.165 32.320 32.500 -0.025 0.000 0.714 87 K HN 0.487 nan 8.250 nan 0.000 0.440 88 E N 0.379 120.556 120.200 -0.039 0.000 2.106 88 E HA -0.135 4.227 4.350 0.020 0.000 0.192 88 E C 2.009 178.588 176.600 -0.035 0.000 0.984 88 E CA 0.795 57.178 56.400 -0.028 0.000 0.806 88 E CB 0.086 29.784 29.700 -0.004 0.000 0.750 88 E HN 0.188 nan 8.360 nan 0.000 0.458 89 R N 0.118 120.578 120.500 -0.066 0.000 2.159 89 R HA -0.113 4.239 4.340 0.020 0.000 0.237 89 R C 2.144 178.417 176.300 -0.045 0.000 1.131 89 R CA 0.977 57.028 56.100 -0.081 0.000 0.982 89 R CB -0.117 29.982 30.300 -0.335 0.000 0.868 89 R HN 0.099 nan 8.270 nan 0.000 0.453 90 A N 0.795 123.571 122.820 -0.074 0.000 1.898 90 A HA -0.023 4.309 4.320 0.020 0.000 0.214 90 A C 2.085 179.594 177.584 -0.125 0.000 1.183 90 A CA 0.602 52.597 52.037 -0.070 0.000 0.622 90 A CB -0.277 18.687 19.000 -0.059 0.000 0.824 90 A HN 0.134 nan 8.150 nan 0.000 0.444 91 L N -0.539 120.570 121.223 -0.189 0.000 2.012 91 L HA -0.212 4.140 4.340 0.020 0.000 0.210 91 L C 2.507 178.968 176.870 -0.682 0.000 1.073 91 L CA 1.521 56.092 54.840 -0.450 0.000 0.748 91 L CB -0.629 41.219 42.059 -0.351 0.000 0.891 91 L HN 0.358 nan 8.230 nan 0.000 0.431 92 I N -0.066 120.331 120.570 -0.288 0.000 2.151 92 I HA -0.354 3.828 4.170 0.020 0.000 0.243 92 I C 2.196 178.320 176.117 0.011 0.000 1.080 92 I CA 1.465 62.718 61.300 -0.078 0.000 1.339 92 I CB -0.349 37.733 38.000 0.138 0.000 1.039 92 I HN 0.274 nan 8.210 nan 0.000 0.409 93 D N 0.143 120.568 120.400 0.042 0.000 2.117 93 D HA -0.213 4.439 4.640 0.020 0.000 0.197 93 D C 2.107 178.454 176.300 0.078 0.000 0.987 93 D CA 1.323 55.383 54.000 0.100 0.000 0.829 93 D CB -0.222 40.637 40.800 0.098 0.000 0.961 93 D HN 0.340 nan 8.370 nan 0.000 0.460 94 M N -0.195 119.413 119.600 0.013 0.000 2.065 94 M HA -0.273 4.219 4.480 0.020 0.000 0.259 94 M C 1.852 178.326 176.300 0.291 0.000 1.069 94 M CA 1.512 56.864 55.300 0.087 0.000 1.110 94 M CB -0.275 32.337 32.600 0.019 0.000 1.328 94 M HN -0.058 nan 8.290 nan 0.000 0.405 95 Y N 1.443 121.872 120.300 0.215 0.000 2.097 95 Y HA -0.235 4.325 4.550 0.017 0.000 0.282 95 Y C 2.568 178.637 175.900 0.282 0.000 1.152 95 Y CA 1.625 59.944 58.100 0.365 0.000 1.136 95 Y CB -1.833 36.852 38.460 0.375 0.000 0.975 95 Y HN 0.517 nan 8.280 nan 0.000 0.498 96 I N -2.042 118.710 120.570 0.302 0.000 2.546 96 I HA -0.094 4.088 4.170 0.020 0.000 0.255 96 I C 1.695 177.862 176.117 0.084 0.000 1.163 96 I CA 1.526 62.910 61.300 0.141 0.000 1.457 96 I CB -0.351 37.687 38.000 0.064 0.000 1.092 96 I HN 0.037 nan 8.210 nan 0.000 0.434 97 E N 1.988 122.262 120.200 0.123 0.000 2.150 97 E HA -0.069 4.293 4.350 0.020 0.000 0.193 97 E C 2.300 178.987 176.600 0.145 0.000 0.985 97 E CA 1.296 57.753 56.400 0.095 0.000 0.814 97 E CB -0.302 29.448 29.700 0.084 0.000 0.752 97 E HN 0.703 nan 8.360 nan 0.000 0.466 98 G N 1.018 109.980 108.800 0.270 0.000 2.408 98 G HA2 -0.188 3.784 3.960 0.020 0.000 0.217 98 G HA3 -0.188 3.784 3.960 0.020 0.000 0.217 98 G C 1.754 176.796 174.900 0.237 0.000 1.150 98 G CA 0.305 45.626 45.100 0.369 0.000 0.776 98 G HN 0.176 nan 8.290 nan 0.000 0.542 99 I N 1.350 122.063 120.570 0.239 0.000 2.179 99 I HA -0.136 4.046 4.170 0.020 0.000 0.242 99 I C 3.233 179.305 176.117 -0.075 0.000 1.088 99 I CA 1.087 62.408 61.300 0.036 0.000 1.357 99 I CB -0.089 37.888 38.000 -0.038 0.000 1.051 99 I HN 0.225 nan 8.210 nan 0.000 0.409 100 A N 0.021 122.805 122.820 -0.059 0.000 1.972 100 A HA -0.230 4.102 4.320 0.020 0.000 0.219 100 A C 1.913 179.449 177.584 -0.081 0.000 1.169 100 A CA 1.921 53.905 52.037 -0.087 0.000 0.635 100 A CB -0.560 18.384 19.000 -0.092 0.000 0.810 100 A HN 0.331 nan 8.150 nan 0.000 0.446 101 D N -0.494 119.867 120.400 -0.064 0.000 2.117 101 D HA -0.133 4.519 4.640 0.020 0.000 0.197 101 D C 1.815 178.014 176.300 -0.168 0.000 0.987 101 D CA 1.245 55.204 54.000 -0.068 0.000 0.829 101 D CB -0.300 40.511 40.800 0.019 0.000 0.961 101 D HN 0.360 nan 8.370 nan 0.000 0.460 102 L N 0.399 121.403 121.223 -0.365 0.000 2.072 102 L HA 0.074 4.426 4.340 0.020 0.000 0.205 102 L C 2.193 178.954 176.870 -0.182 0.000 1.079 102 L CA 1.859 56.456 54.840 -0.405 0.000 0.752 102 L CB -0.814 40.831 42.059 -0.691 0.000 0.906 102 L HN 0.067 nan 8.230 nan 0.000 0.436 103 G N -1.251 107.473 108.800 -0.126 0.000 2.450 103 G HA2 -0.339 3.633 3.960 0.020 0.000 0.220 103 G HA3 -0.339 3.633 3.960 0.020 0.000 0.220 103 G C 1.487 176.365 174.900 -0.037 0.000 1.130 103 G CA 0.923 46.002 45.100 -0.035 0.000 0.760 103 G HN 0.442 nan 8.290 nan 0.000 0.557 104 E N 0.155 120.318 120.200 -0.061 0.000 2.150 104 E HA 0.010 4.372 4.350 0.020 0.000 0.193 104 E C 2.568 179.140 176.600 -0.047 0.000 0.985 104 E CA 0.780 57.149 56.400 -0.052 0.000 0.814 104 E CB -0.250 29.418 29.700 -0.053 0.000 0.752 104 E HN 0.487 nan 8.360 nan 0.000 0.466 105 M N -0.649 118.917 119.600 -0.055 0.000 2.229 105 M HA -0.039 4.453 4.480 0.020 0.000 0.264 105 M C 1.759 178.040 176.300 -0.031 0.000 1.063 105 M CA 1.108 56.383 55.300 -0.042 0.000 1.114 105 M CB 0.017 32.589 32.600 -0.047 0.000 1.387 105 M HN 0.144 nan 8.290 nan 0.000 0.420 106 I N -0.455 120.097 120.570 -0.031 0.000 3.035 106 I HA -0.132 4.050 4.170 0.020 0.000 0.271 106 I C 2.151 178.248 176.117 -0.033 0.000 1.190 106 I CA 0.132 61.420 61.300 -0.020 0.000 1.472 106 I CB -0.057 37.947 38.000 0.006 0.000 1.116 106 I HN 0.236 nan 8.210 nan 0.000 0.443 107 L N 1.187 122.390 121.223 -0.033 0.000 2.083 107 L HA -0.094 4.258 4.340 0.020 0.000 0.209 107 L C 1.683 178.544 176.870 -0.015 0.000 1.083 107 L CA 2.123 56.943 54.840 -0.034 0.000 0.752 107 L CB -0.422 41.622 42.059 -0.025 0.000 0.899 107 L HN 0.168 nan 8.230 nan 0.000 0.433 108 L N -1.078 120.134 121.223 -0.018 0.000 2.769 108 L HA 0.116 4.468 4.340 0.020 0.000 0.240 108 L C 1.792 178.664 176.870 0.003 0.000 1.163 108 L CA -0.373 54.460 54.840 -0.012 0.000 0.962 108 L CB 0.111 42.150 42.059 -0.034 0.000 1.258 108 L HN 0.233 nan 8.230 nan 0.000 0.513 109 L N 1.539 122.764 121.223 0.003 0.000 2.079 109 L HA -0.096 4.256 4.340 0.020 0.000 0.210 109 L C -0.441 176.446 176.870 0.028 0.000 1.081 109 L CA 2.168 57.016 54.840 0.012 0.000 0.752 109 L CB -0.887 41.176 42.059 0.006 0.000 0.896 109 L HN 0.172 nan 8.230 nan 0.000 0.433 110 P HA -0.038 nan 4.420 nan 0.000 0.229 110 P C 1.841 179.194 177.300 0.087 0.000 1.160 110 P CA 0.685 63.821 63.100 0.060 0.000 0.777 110 P CB 0.199 31.942 31.700 0.070 0.000 0.814 111 V N -1.219 118.752 119.914 0.094 0.000 2.725 111 V HA -0.053 4.079 4.120 0.020 0.000 0.247 111 V C 1.303 177.451 176.094 0.089 0.000 1.058 111 V CA 0.244 62.623 62.300 0.132 0.000 1.080 111 V CB -0.635 31.255 31.823 0.113 0.000 0.713 111 V HN 0.132 nan 8.190 nan 0.000 0.465 112 C N 2.306 121.636 119.300 0.051 0.000 1.991 112 C HA -0.073 4.399 4.460 0.020 0.000 0.400 112 C C -1.700 173.316 174.990 0.043 0.000 1.514 112 C CA -0.868 58.172 59.018 0.037 0.000 1.508 112 C CB -0.517 27.239 27.740 0.027 0.000 2.658 112 C HN 0.338 nan 8.230 nan 0.000 0.561 113 P HA 0.140 nan 4.420 nan 0.000 0.267 113 P C -1.866 175.450 177.300 0.026 0.000 1.205 113 P CA -0.683 62.437 63.100 0.032 0.000 0.765 113 P CB 0.231 31.947 31.700 0.026 0.000 0.828 114 P HA -0.215 nan 4.420 nan 0.000 0.218 114 P C 1.248 178.558 177.300 0.017 0.000 1.146 114 P CA 1.387 64.500 63.100 0.021 0.000 0.813 114 P CB -0.153 31.558 31.700 0.019 0.000 0.778 115 E N 0.248 120.457 120.200 0.015 0.000 2.358 115 E HA -0.149 4.213 4.350 0.020 0.000 0.195 115 E C 1.319 177.926 176.600 0.012 0.000 1.010 115 E CA 1.083 57.490 56.400 0.012 0.000 0.856 115 E CB -0.649 29.058 29.700 0.011 0.000 0.795 115 E HN 0.354 nan 8.360 nan 0.000 0.504 116 E N 0.772 120.980 120.200 0.013 0.000 2.400 116 E HA -0.001 4.361 4.350 0.020 0.000 0.195 116 E C 1.890 178.497 176.600 0.012 0.000 1.012 116 E CA -0.066 56.341 56.400 0.011 0.000 0.875 116 E CB 0.171 29.878 29.700 0.011 0.000 0.859 116 E HN 0.094 nan 8.360 nan 0.000 0.498 117 K N 1.585 121.994 120.400 0.014 0.000 2.044 117 K HA -0.261 4.071 4.320 0.020 0.000 0.210 117 K C 0.986 177.593 176.600 0.012 0.000 1.049 117 K CA 1.876 58.171 56.287 0.014 0.000 0.927 117 K CB -0.066 32.444 32.500 0.017 0.000 0.713 117 K HN 0.024 nan 8.250 nan 0.000 0.443 118 D N 0.195 120.602 120.400 0.011 0.000 2.117 118 D HA -0.124 4.528 4.640 0.020 0.000 0.197 118 D C 1.774 178.079 176.300 0.009 0.000 0.987 118 D CA 1.568 55.575 54.000 0.010 0.000 0.829 118 D CB -0.236 40.570 40.800 0.010 0.000 0.961 118 D HN 0.402 nan 8.370 nan 0.000 0.460 119 A N 0.380 123.205 122.820 0.008 0.000 2.015 119 A HA -0.132 4.200 4.320 0.020 0.000 0.219 119 A C 2.062 179.650 177.584 0.007 0.000 1.163 119 A CA 1.058 53.099 52.037 0.007 0.000 0.646 119 A CB -0.129 18.875 19.000 0.007 0.000 0.806 119 A HN 0.011 nan 8.150 nan 0.000 0.448 120 K N -0.899 119.505 120.400 0.007 0.000 2.067 120 K HA 0.025 4.357 4.320 0.020 0.000 0.203 120 K C 1.871 178.473 176.600 0.004 0.000 1.048 120 K CA 0.587 56.877 56.287 0.005 0.000 0.954 120 K CB -0.448 32.055 32.500 0.006 0.000 0.737 120 K HN 0.363 nan 8.250 nan 0.000 0.444 121 L N 1.695 122.921 121.223 0.005 0.000 1.997 121 L HA -0.199 4.153 4.340 0.020 0.000 0.216 121 L C 2.292 179.163 176.870 0.002 0.000 1.074 121 L CA 2.087 56.929 54.840 0.004 0.000 0.763 121 L CB -1.270 40.794 42.059 0.008 0.000 0.890 121 L HN 0.152 nan 8.230 nan 0.000 0.434 122 A N -1.411 121.411 122.820 0.005 0.000 1.978 122 A HA -0.210 4.122 4.320 0.020 0.000 0.220 122 A C 2.251 179.837 177.584 0.003 0.000 1.170 122 A CA 1.975 54.014 52.037 0.005 0.000 0.636 122 A CB -0.675 18.328 19.000 0.006 0.000 0.810 122 A HN 0.473 nan 8.150 nan 0.000 0.448 123 L N -1.128 120.097 121.223 0.004 0.000 2.249 123 L HA 0.220 4.572 4.340 0.020 0.000 0.207 123 L C 2.023 178.898 176.870 0.008 0.000 1.090 123 L CA 1.019 55.864 54.840 0.008 0.000 0.802 123 L CB -0.177 41.887 42.059 0.010 0.000 0.947 123 L HN 0.343 nan 8.230 nan 0.000 0.453 124 I N -0.383 120.186 120.570 -0.002 0.000 2.315 124 I HA -0.270 3.912 4.170 0.020 0.000 0.248 124 I C 2.216 178.313 176.117 -0.033 0.000 1.117 124 I CA 1.289 62.580 61.300 -0.015 0.000 1.404 124 I CB -0.191 37.794 38.000 -0.024 0.000 1.071 124 I HN 0.202 nan 8.210 nan 0.000 0.419 125 K N 0.167 120.551 120.400 -0.026 0.000 2.103 125 K HA -0.168 4.164 4.320 0.020 0.000 0.204 125 K C 2.131 178.711 176.600 -0.033 0.000 1.052 125 K CA 0.913 57.177 56.287 -0.039 0.000 0.945 125 K CB -0.087 32.404 32.500 -0.014 0.000 0.722 125 K HN 0.204 nan 8.250 nan 0.000 0.443 126 E N 1.388 121.582 120.200 -0.010 0.000 2.106 126 E HA -0.178 4.184 4.350 0.020 0.000 0.192 126 E C 1.616 178.216 176.600 -0.001 0.000 0.984 126 E CA 1.257 57.656 56.400 -0.000 0.000 0.806 126 E CB 0.240 29.943 29.700 0.005 0.000 0.750 126 E HN 0.204 nan 8.360 nan 0.000 0.458 127 K N 0.107 120.517 120.400 0.017 0.000 2.062 127 K HA -0.039 4.293 4.320 0.020 0.000 0.205 127 K C 2.315 178.965 176.600 0.085 0.000 1.051 127 K CA 0.846 57.176 56.287 0.073 0.000 0.941 127 K CB -0.045 32.572 32.500 0.195 0.000 0.719 127 K HN 0.120 nan 8.250 nan 0.000 0.440 128 I N 1.497 122.050 120.570 -0.028 0.000 2.163 128 I HA -0.340 3.842 4.170 0.020 0.000 0.243 128 I C 1.974 177.882 176.117 -0.348 0.000 1.085 128 I CA 1.529 62.632 61.300 -0.327 0.000 1.347 128 I CB -0.143 37.498 38.000 -0.599 0.000 1.044 128 I HN 0.114 nan 8.210 nan 0.000 0.408 129 K N 0.561 120.886 120.400 -0.124 0.000 2.001 129 K HA -0.108 4.224 4.320 0.020 0.000 0.208 129 K C 1.749 178.414 176.600 0.107 0.000 1.048 129 K CA 1.547 57.889 56.287 0.092 0.000 0.932 129 K CB -0.210 32.372 32.500 0.136 0.000 0.715 129 K HN 0.261 nan 8.250 nan 0.000 0.437 130 N N -0.084 118.628 118.700 0.021 0.000 2.409 130 N HA -0.022 4.730 4.740 0.020 0.000 0.174 130 N C 1.537 176.999 175.510 -0.081 0.000 1.037 130 N CA 0.736 53.788 53.050 0.003 0.000 0.898 130 N CB 0.338 38.820 38.487 -0.010 0.000 1.010 130 N HN 0.170 nan 8.380 nan 0.000 0.445 131 R N -0.793 119.604 120.500 -0.173 0.000 2.107 131 R HA 0.147 4.499 4.340 0.020 0.000 0.195 131 R C 1.482 177.463 176.300 -0.530 0.000 1.214 131 R CA 0.215 56.079 56.100 -0.394 0.000 1.129 131 R CB -0.229 29.742 30.300 -0.549 0.000 1.045 131 R HN -0.057 nan 8.270 nan 0.000 0.489 132 Y N -0.164 120.077 120.300 -0.099 0.000 2.176 132 Y HA -0.022 4.540 4.550 0.020 0.000 0.291 132 Y C 2.093 178.015 175.900 0.036 0.000 1.122 132 Y CA 1.030 59.108 58.100 -0.037 0.000 1.128 132 Y CB -0.412 38.124 38.460 0.126 0.000 1.005 132 Y HN 0.034 nan 8.280 nan 0.000 0.509 133 F N -0.032 119.791 119.950 -0.212 0.000 2.075 133 F HA -0.067 4.473 4.527 0.021 0.000 0.297 133 F C -0.440 175.026 175.800 -0.556 0.000 1.113 133 F CA 0.474 58.119 58.000 -0.590 0.000 1.218 133 F CB -2.362 35.773 39.000 -1.443 0.000 0.984 133 F HN 0.016 nan 8.300 nan 0.000 0.472 134 P HA -0.168 nan 4.420 nan 0.000 0.216 134 P C 1.562 178.803 177.300 -0.099 0.000 1.150 134 P CA 2.343 65.445 63.100 0.005 0.000 0.843 134 P CB -0.176 31.557 31.700 0.055 0.000 0.787 135 A N -1.478 121.199 122.820 -0.238 0.000 1.902 135 A HA -0.171 4.161 4.320 0.020 0.000 0.217 135 A C 1.789 179.072 177.584 -0.501 0.000 1.181 135 A CA 1.501 53.291 52.037 -0.412 0.000 0.623 135 A CB -1.703 16.941 19.000 -0.593 0.000 0.818 135 A HN 0.112 nan 8.150 nan 0.000 0.443 136 F N -0.455 119.415 119.950 -0.133 0.000 2.367 136 F HA 0.072 4.612 4.527 0.022 0.000 0.298 136 F C 2.198 177.889 175.800 -0.181 0.000 1.094 136 F CA 1.101 58.982 58.000 -0.199 0.000 1.409 136 F CB -0.405 38.481 39.000 -0.189 0.000 1.064 136 F HN 0.249 nan 8.300 nan 0.000 0.528 137 E N 1.029 121.231 120.200 0.002 0.000 2.051 137 E HA -0.182 4.180 4.350 0.020 0.000 0.192 137 E C 2.088 178.672 176.600 -0.027 0.000 0.991 137 E CA 1.455 57.869 56.400 0.023 0.000 0.799 137 E CB -0.079 29.714 29.700 0.156 0.000 0.748 137 E HN 0.193 nan 8.360 nan 0.000 0.449 138 K N -0.291 120.074 120.400 -0.060 0.000 2.044 138 K HA -0.179 4.153 4.320 0.020 0.000 0.210 138 K C 2.131 178.650 176.600 -0.135 0.000 1.049 138 K CA 1.613 57.849 56.287 -0.084 0.000 0.927 138 K CB -0.406 32.038 32.500 -0.093 0.000 0.713 138 K HN 0.049 nan 8.250 nan 0.000 0.443 139 V N 1.991 121.798 119.914 -0.179 0.000 2.231 139 V HA -0.299 3.833 4.120 0.020 0.000 0.248 139 V C 2.336 178.182 176.094 -0.413 0.000 1.054 139 V CA 1.863 64.009 62.300 -0.257 0.000 1.015 139 V CB -0.450 31.199 31.823 -0.290 0.000 0.638 139 V HN 0.286 nan 8.190 nan 0.000 0.444 140 L N -0.454 120.628 121.223 -0.235 0.000 2.012 140 L HA -0.243 4.109 4.340 0.020 0.000 0.210 140 L C 2.590 179.336 176.870 -0.206 0.000 1.073 140 L CA 2.168 56.897 54.840 -0.185 0.000 0.748 140 L CB -0.659 41.381 42.059 -0.031 0.000 0.891 140 L HN 0.301 nan 8.230 nan 0.000 0.431 141 K N -0.018 120.304 120.400 -0.131 0.000 2.097 141 K HA -0.216 4.116 4.320 0.020 0.000 0.206 141 K C 2.409 178.948 176.600 -0.101 0.000 1.049 141 K CA 1.580 57.820 56.287 -0.078 0.000 0.933 141 K CB -0.071 32.402 32.500 -0.044 0.000 0.717 141 K HN 0.343 nan 8.250 nan 0.000 0.442 142 S N 0.620 116.213 115.700 -0.177 0.000 2.359 142 S HA -0.209 4.273 4.470 0.020 0.000 0.224 142 S C 1.915 176.476 174.600 -0.066 0.000 1.035 142 S CA 1.664 59.789 58.200 -0.125 0.000 1.018 142 S CB -0.571 62.558 63.200 -0.118 0.000 0.876 142 S HN 0.691 nan 8.310 nan 0.000 0.448 143 H N -1.090 117.999 119.070 0.032 0.000 2.648 143 H HA 0.519 5.089 4.556 0.023 0.000 0.265 143 H C 1.607 176.949 175.328 0.024 0.000 0.961 143 H CA -0.055 56.015 56.048 0.036 0.000 1.185 143 H CB -0.818 28.977 29.762 0.056 0.000 1.449 143 H HN 0.585 nan 8.280 nan 0.000 0.523 144 G N 0.054 109.029 108.800 0.291 0.000 2.155 144 G HA2 -0.343 3.629 3.960 0.020 0.000 0.257 144 G HA3 -0.343 3.629 3.960 0.020 0.000 0.257 144 G C 0.083 175.097 174.900 0.191 0.000 0.983 144 G CA 0.557 45.769 45.100 0.186 0.000 0.676 144 G HN 0.608 nan 8.290 nan 0.000 0.528 145 Q N -0.863 119.129 119.800 0.319 0.000 2.180 145 Q HA 0.475 4.827 4.340 0.020 0.000 0.241 145 Q C 0.747 176.705 176.000 -0.071 0.000 0.970 145 Q CA -0.655 55.131 55.803 -0.029 0.000 0.919 145 Q CB 0.713 29.241 28.738 -0.351 0.000 1.222 145 Q HN 0.105 nan 8.270 nan 0.000 0.482 146 D N -0.444 119.832 120.400 -0.208 0.000 2.264 146 D HA -0.051 4.601 4.640 0.020 0.000 0.208 146 D C -0.422 175.451 176.300 -0.711 0.000 0.966 146 D CA 1.320 55.032 54.000 -0.480 0.000 0.864 146 D CB 0.170 40.566 40.800 -0.673 0.000 0.933 146 D HN 0.274 nan 8.370 nan 0.000 0.499 147 Y N -0.877 119.409 120.300 -0.023 0.000 2.587 147 Y HA 0.352 4.931 4.550 0.049 0.000 0.337 147 Y C 1.317 177.260 175.900 0.072 0.000 1.065 147 Y CA -0.931 57.176 58.100 0.011 0.000 1.126 147 Y CB 1.137 39.594 38.460 -0.004 0.000 1.279 147 Y HN -0.369 nan 8.280 nan 0.000 0.489 148 L N 0.400 121.818 121.223 0.325 0.000 2.056 148 L HA -0.002 4.350 4.340 0.020 0.000 0.207 148 L C -0.353 176.785 176.870 0.447 0.000 1.078 148 L CA 1.042 56.106 54.840 0.373 0.000 0.749 148 L CB -0.035 42.207 42.059 0.306 0.000 0.901 148 L HN 0.340 nan 8.230 nan 0.000 0.433 149 V N -1.370 118.723 119.914 0.298 0.000 2.733 149 V HA 0.495 4.627 4.120 0.020 0.000 0.306 149 V C 0.497 176.654 176.094 0.104 0.000 1.084 149 V CA -0.425 62.011 62.300 0.227 0.000 0.905 149 V CB 1.375 33.324 31.823 0.211 0.000 1.010 149 V HN 0.320 nan 8.190 nan 0.000 0.424 150 G N 4.068 112.905 108.800 0.062 0.000 2.283 150 G HA2 -0.326 3.646 3.960 0.020 0.000 0.280 150 G HA3 -0.326 3.646 3.960 0.020 0.000 0.280 150 G C 0.614 175.521 174.900 0.011 0.000 1.029 150 G CA 0.891 46.006 45.100 0.025 0.000 0.840 150 G HN 1.510 nan 8.290 nan 0.000 0.505 151 N N -1.367 117.337 118.700 0.007 0.000 2.666 151 N HA -0.218 4.534 4.740 0.020 0.000 0.248 151 N C 0.227 175.830 175.510 0.154 0.000 1.118 151 N CA 2.433 55.529 53.050 0.075 0.000 0.722 151 N CB -0.652 37.842 38.487 0.012 0.000 1.050 151 N HN 1.235 nan 8.380 nan 0.000 0.550 152 K N -0.391 119.997 120.400 -0.020 0.000 2.502 152 K HA 0.437 4.769 4.320 0.020 0.000 0.257 152 K C -0.717 175.427 176.600 -0.760 0.000 0.938 152 K CA -0.965 55.105 56.287 -0.362 0.000 0.819 152 K CB 0.920 33.315 32.500 -0.175 0.000 1.333 152 K HN 0.016 nan 8.250 nan 0.000 0.434 153 L N 2.935 123.410 121.223 -1.247 0.000 2.559 153 L HA 0.143 4.495 4.340 0.020 0.000 0.282 153 L C -0.521 176.165 176.870 -0.307 0.000 1.232 153 L CA 1.397 55.729 54.840 -0.847 0.000 0.885 153 L CB 0.401 42.120 42.059 -0.566 0.000 1.131 153 L HN 0.814 nan 8.230 nan 0.000 0.498 154 S N 3.824 119.435 115.700 -0.148 0.000 2.776 154 S HA 0.555 5.037 4.470 0.020 0.000 0.292 154 S C 0.627 175.172 174.600 -0.092 0.000 1.187 154 S CA -0.341 57.812 58.200 -0.077 0.000 0.834 154 S CB 1.052 64.249 63.200 -0.005 0.000 1.199 154 S HN 0.769 nan 8.310 nan 0.000 0.514 155 R N 0.174 120.597 120.500 -0.129 0.000 2.235 155 R HA 0.230 4.582 4.340 0.020 0.000 0.213 155 R C 1.963 178.117 176.300 -0.242 0.000 1.059 155 R CA 1.111 57.030 56.100 -0.301 0.000 0.997 155 R CB -0.931 29.191 30.300 -0.297 0.000 0.884 155 R HN 0.591 nan 8.270 nan 0.000 0.462 156 A N 2.235 125.049 122.820 -0.010 0.000 1.877 156 A HA -0.182 4.150 4.320 0.020 0.000 0.216 156 A C 1.534 179.116 177.584 -0.004 0.000 1.186 156 A CA 1.736 53.831 52.037 0.096 0.000 0.620 156 A CB -0.397 18.741 19.000 0.230 0.000 0.822 156 A HN 0.345 nan 8.150 nan 0.000 0.443 157 D N 0.157 120.560 120.400 0.004 0.000 2.117 157 D HA -0.124 4.528 4.640 0.020 0.000 0.198 157 D C 1.921 178.181 176.300 -0.066 0.000 0.982 157 D CA 1.122 55.130 54.000 0.012 0.000 0.828 157 D CB -0.341 40.543 40.800 0.140 0.000 0.967 157 D HN 0.325 nan 8.370 nan 0.000 0.464 158 I N 1.618 122.098 120.570 -0.150 0.000 2.142 158 I HA -0.224 3.958 4.170 0.020 0.000 0.240 158 I C 2.331 178.262 176.117 -0.310 0.000 1.078 158 I CA 1.393 62.567 61.300 -0.210 0.000 1.343 158 I CB -1.605 36.211 38.000 -0.307 0.000 1.046 158 I HN 0.145 nan 8.210 nan 0.000 0.405 159 H N -0.111 118.842 119.070 -0.195 0.000 2.423 159 H HA -0.058 4.514 4.556 0.027 0.000 0.297 159 H C 2.203 177.330 175.328 -0.335 0.000 1.075 159 H CA 0.948 56.826 56.048 -0.283 0.000 1.342 159 H CB -0.351 29.291 29.762 -0.200 0.000 1.395 159 H HN 0.180 nan 8.280 nan 0.000 0.530 160 L N 0.793 121.897 121.223 -0.199 0.000 1.994 160 L HA -0.121 4.231 4.340 0.020 0.000 0.208 160 L C 2.454 179.160 176.870 -0.274 0.000 1.071 160 L CA 1.165 55.815 54.840 -0.316 0.000 0.745 160 L CB -0.843 40.968 42.059 -0.413 0.000 0.892 160 L HN -0.046 nan 8.230 nan 0.000 0.431 161 V N 0.197 119.988 119.914 -0.204 0.000 2.332 161 V HA -0.348 3.784 4.120 0.020 0.000 0.248 161 V C 2.591 178.557 176.094 -0.214 0.000 1.055 161 V CA 2.034 64.268 62.300 -0.109 0.000 1.038 161 V CB -0.855 31.013 31.823 0.076 0.000 0.651 161 V HN 0.678 nan 8.190 nan 0.000 0.450 162 E N 0.188 119.974 120.200 -0.691 0.000 2.049 162 E HA -0.315 4.047 4.350 0.020 0.000 0.198 162 E C 2.197 178.258 176.600 -0.898 0.000 1.007 162 E CA 2.143 57.755 56.400 -1.314 0.000 0.809 162 E CB -0.287 28.321 29.700 -1.820 0.000 0.749 162 E HN 0.481 nan 8.360 nan 0.000 0.450 163 L N 0.838 121.701 121.223 -0.600 0.000 2.131 163 L HA -0.132 4.221 4.340 0.020 0.000 0.210 163 L C 2.255 179.015 176.870 -0.182 0.000 1.092 163 L CA 1.321 55.928 54.840 -0.389 0.000 0.759 163 L CB -0.193 41.761 42.059 -0.176 0.000 0.903 163 L HN 0.263 nan 8.230 nan 0.000 0.435 164 L N -1.929 119.207 121.223 -0.145 0.000 2.131 164 L HA -0.245 4.107 4.340 0.020 0.000 0.210 164 L C 2.362 179.151 176.870 -0.136 0.000 1.092 164 L CA 1.188 55.981 54.840 -0.078 0.000 0.759 164 L CB -0.848 41.099 42.059 -0.187 0.000 0.903 164 L HN 0.279 nan 8.230 nan 0.000 0.435 165 Y N -0.994 119.230 120.300 -0.126 0.000 2.181 165 Y HA -0.263 4.299 4.550 0.020 0.000 0.288 165 Y C 2.478 178.458 175.900 0.133 0.000 1.146 165 Y CA 1.612 59.712 58.100 0.001 0.000 1.164 165 Y CB -0.410 38.089 38.460 0.066 0.000 0.982 165 Y HN 0.076 nan 8.280 nan 0.000 0.515 166 Y N -2.059 118.357 120.300 0.192 0.000 2.337 166 Y HA -0.102 4.461 4.550 0.022 0.000 0.293 166 Y C 2.464 178.416 175.900 0.088 0.000 1.123 166 Y CA 0.002 58.177 58.100 0.126 0.000 1.201 166 Y CB -1.295 37.211 38.460 0.076 0.000 1.011 166 Y HN -0.112 nan 8.280 nan 0.000 0.545 167 V N 0.338 120.384 119.914 0.220 0.000 2.343 167 V HA -0.272 3.860 4.120 0.020 0.000 0.247 167 V C 2.393 178.570 176.094 0.140 0.000 1.051 167 V CA 2.091 64.487 62.300 0.160 0.000 1.036 167 V CB -0.453 31.495 31.823 0.209 0.000 0.654 167 V HN 0.392 nan 8.190 nan 0.000 0.451 168 E N 0.160 120.429 120.200 0.115 0.000 2.097 168 E HA -0.300 4.062 4.350 0.020 0.000 0.196 168 E C 2.140 178.805 176.600 0.108 0.000 1.000 168 E CA 1.870 58.319 56.400 0.081 0.000 0.804 168 E CB -0.085 29.610 29.700 -0.008 0.000 0.740 168 E HN 0.717 nan 8.360 nan 0.000 0.454 169 E N -0.027 120.267 120.200 0.156 0.000 2.204 169 E HA -0.193 4.169 4.350 0.020 0.000 0.195 169 E C 2.033 178.695 176.600 0.103 0.000 0.990 169 E CA 0.614 57.099 56.400 0.143 0.000 0.821 169 E CB 0.028 29.835 29.700 0.179 0.000 0.750 169 E HN 0.193 nan 8.360 nan 0.000 0.477 170 L N 0.542 121.826 121.223 0.102 0.000 2.049 170 L HA -0.009 4.343 4.340 0.020 0.000 0.203 170 L C 0.260 177.164 176.870 0.057 0.000 1.074 170 L CA 1.276 56.157 54.840 0.069 0.000 0.749 170 L CB 0.541 42.636 42.059 0.060 0.000 0.907 170 L HN -0.029 nan 8.230 nan 0.000 0.439 171 D N -2.573 117.865 120.400 0.064 0.000 2.484 171 D HA 0.069 4.721 4.640 0.020 0.000 0.206 171 D C 0.471 176.816 176.300 0.075 0.000 1.322 171 D CA 0.590 54.625 54.000 0.058 0.000 0.913 171 D CB 0.997 41.824 40.800 0.045 0.000 1.559 171 D HN 0.076 nan 8.370 nan 0.000 0.565 172 S N 1.387 117.129 115.700 0.069 0.000 2.481 172 S HA -0.120 4.362 4.470 0.020 0.000 0.231 172 S C 1.770 176.419 174.600 0.081 0.000 0.996 172 S CA 1.077 59.319 58.200 0.071 0.000 0.942 172 S CB -0.252 62.978 63.200 0.052 0.000 0.768 172 S HN 0.416 nan 8.310 nan 0.000 0.520 173 S N 1.965 117.710 115.700 0.075 0.000 2.447 173 S HA 0.076 4.558 4.470 0.020 0.000 0.233 173 S C 1.684 176.360 174.600 0.126 0.000 1.006 173 S CA 0.594 58.840 58.200 0.077 0.000 0.957 173 S CB -0.808 62.425 63.200 0.055 0.000 0.773 173 S HN 0.520 nan 8.310 nan 0.000 0.507 174 L N 0.464 121.787 121.223 0.166 0.000 2.093 174 L HA 0.154 4.506 4.340 0.020 0.000 0.208 174 L C 2.554 179.737 176.870 0.521 0.000 1.085 174 L CA 1.224 56.217 54.840 0.254 0.000 0.755 174 L CB -0.320 41.822 42.059 0.138 0.000 0.904 174 L HN 0.346 nan 8.230 nan 0.000 0.435 175 I N -0.771 120.101 120.570 0.502 0.000 2.876 175 I HA -0.205 3.977 4.170 0.020 0.000 0.264 175 I C 2.616 178.925 176.117 0.320 0.000 1.204 175 I CA 0.763 62.392 61.300 0.548 0.000 1.485 175 I CB 0.105 38.241 38.000 0.227 0.000 1.103 175 I HN 0.349 nan 8.210 nan 0.000 0.446 176 S N 0.663 116.465 115.700 0.170 0.000 2.409 176 S HA -0.290 4.192 4.470 0.020 0.000 0.237 176 S C 1.871 176.428 174.600 -0.072 0.000 1.060 176 S CA 2.198 60.422 58.200 0.039 0.000 1.052 176 S CB -0.743 62.473 63.200 0.026 0.000 0.871 176 S HN 0.628 nan 8.310 nan 0.000 0.465 177 S N -0.575 114.982 115.700 -0.237 0.000 2.597 177 S HA 0.391 4.873 4.470 0.020 0.000 0.224 177 S C -0.325 173.835 174.600 -0.733 0.000 0.955 177 S CA -0.941 56.974 58.200 -0.474 0.000 0.933 177 S CB -0.560 62.300 63.200 -0.567 0.000 0.788 177 S HN 0.388 nan 8.310 nan 0.000 0.488 178 F N 2.394 122.354 119.950 0.018 0.000 2.453 178 F HA 0.466 5.006 4.527 0.020 0.000 0.358 178 F C -1.811 173.949 175.800 -0.067 0.000 1.129 178 F CA -2.425 55.559 58.000 -0.028 0.000 1.200 178 F CB 1.641 40.604 39.000 -0.062 0.000 1.431 178 F HN 0.041 nan 8.300 nan 0.000 0.503 179 P HA -0.090 nan 4.420 nan 0.000 0.222 179 P C 1.526 178.823 177.300 -0.003 0.000 1.153 179 P CA 1.165 64.264 63.100 -0.001 0.000 0.798 179 P CB 0.667 32.354 31.700 -0.021 0.000 0.796 180 L N -1.020 120.207 121.223 0.008 0.000 2.156 180 L HA -0.043 4.309 4.340 0.020 0.000 0.208 180 L C 2.760 179.607 176.870 -0.039 0.000 1.095 180 L CA 0.769 55.602 54.840 -0.012 0.000 0.770 180 L CB -0.771 41.287 42.059 -0.002 0.000 0.914 180 L HN -0.099 nan 8.230 nan 0.000 0.439 181 L N -0.188 121.003 121.223 -0.053 0.000 2.046 181 L HA -0.238 4.114 4.340 0.020 0.000 0.208 181 L C 2.606 179.402 176.870 -0.124 0.000 1.077 181 L CA 1.438 56.190 54.840 -0.145 0.000 0.747 181 L CB -0.408 41.467 42.059 -0.306 0.000 0.896 181 L HN 0.232 nan 8.230 nan 0.000 0.432 182 K N 0.096 120.451 120.400 -0.075 0.000 1.978 182 K HA -0.179 4.153 4.320 0.020 0.000 0.214 182 K C 2.240 178.808 176.600 -0.053 0.000 1.049 182 K CA 1.499 57.749 56.287 -0.061 0.000 0.939 182 K CB -0.430 32.050 32.500 -0.032 0.000 0.721 182 K HN 0.255 nan 8.250 nan 0.000 0.441 183 A N 1.348 124.143 122.820 -0.042 0.000 1.954 183 A HA -0.259 4.073 4.320 0.020 0.000 0.222 183 A C 2.131 179.686 177.584 -0.048 0.000 1.199 183 A CA 1.942 53.955 52.037 -0.039 0.000 0.657 183 A CB -0.767 18.210 19.000 -0.039 0.000 0.823 183 A HN 0.318 nan 8.150 nan 0.000 0.463 184 L N -0.663 120.523 121.223 -0.061 0.000 2.023 184 L HA -0.075 4.277 4.340 0.020 0.000 0.205 184 L C 2.320 179.175 176.870 -0.025 0.000 1.073 184 L CA 2.530 57.334 54.840 -0.061 0.000 0.745 184 L CB -0.554 41.459 42.059 -0.076 0.000 0.900 184 L HN 0.406 nan 8.230 nan 0.000 0.435 185 K N -1.177 119.197 120.400 -0.044 0.000 2.097 185 K HA -0.259 4.073 4.320 0.020 0.000 0.214 185 K C 1.877 178.510 176.600 0.055 0.000 1.052 185 K CA 2.393 58.672 56.287 -0.015 0.000 0.932 185 K CB -0.299 32.135 32.500 -0.109 0.000 0.716 185 K HN 0.471 nan 8.250 nan 0.000 0.455 186 T N 0.055 114.622 114.554 0.020 0.000 2.770 186 T HA -0.050 4.312 4.350 0.020 0.000 0.263 186 T C 1.870 176.602 174.700 0.054 0.000 1.039 186 T CA 1.019 63.144 62.100 0.041 0.000 1.142 186 T CB -0.072 68.804 68.868 0.012 0.000 0.868 186 T HN 0.299 nan 8.240 nan 0.000 0.435 187 R N 0.299 120.815 120.500 0.026 0.000 2.090 187 R HA 0.064 4.416 4.340 0.020 0.000 0.228 187 R C 2.288 178.628 176.300 0.066 0.000 1.110 187 R CA 0.852 56.964 56.100 0.020 0.000 0.973 187 R CB -0.224 30.049 30.300 -0.045 0.000 0.869 187 R HN 0.305 nan 8.270 nan 0.000 0.440 188 I N 0.392 121.017 120.570 0.092 0.000 2.286 188 I HA -0.142 4.040 4.170 0.020 0.000 0.245 188 I C 1.915 178.125 176.117 0.155 0.000 1.104 188 I CA 1.352 62.738 61.300 0.143 0.000 1.397 188 I CB -0.923 37.172 38.000 0.157 0.000 1.072 188 I HN 0.021 nan 8.210 nan 0.000 0.417 189 S N 1.183 116.988 115.700 0.175 0.000 2.447 189 S HA -0.038 4.444 4.470 0.020 0.000 0.233 189 S C 1.405 176.072 174.600 0.111 0.000 1.006 189 S CA 0.663 58.974 58.200 0.184 0.000 0.957 189 S CB -0.216 63.147 63.200 0.272 0.000 0.773 189 S HN 0.468 nan 8.310 nan 0.000 0.507 190 N N 1.145 119.899 118.700 0.090 0.000 2.268 190 N HA 0.200 4.952 4.740 0.020 0.000 0.204 190 N C -0.396 175.150 175.510 0.059 0.000 1.124 190 N CA 0.077 53.164 53.050 0.062 0.000 0.838 190 N CB 0.163 38.679 38.487 0.048 0.000 0.994 190 N HN 0.378 nan 8.380 nan 0.000 0.489 191 L N 1.864 123.131 121.223 0.073 0.000 2.367 191 L HA 0.135 4.487 4.340 0.020 0.000 0.275 191 L C -0.971 175.923 176.870 0.040 0.000 1.129 191 L CA -1.403 53.475 54.840 0.064 0.000 0.839 191 L CB 0.692 42.800 42.059 0.081 0.000 1.133 191 L HN -0.190 nan 8.230 nan 0.000 0.453 192 P HA -0.253 nan 4.420 nan 0.000 0.219 192 P C 1.514 178.817 177.300 0.005 0.000 1.158 192 P CA 1.983 65.091 63.100 0.012 0.000 0.895 192 P CB -0.055 31.649 31.700 0.007 0.000 0.792 193 T N -3.814 110.742 114.554 0.002 0.000 2.857 193 T HA -0.047 4.315 4.350 0.020 0.000 0.266 193 T C 1.833 176.538 174.700 0.008 0.000 1.048 193 T CA 1.117 63.212 62.100 -0.007 0.000 1.139 193 T CB -1.346 67.505 68.868 -0.028 0.000 0.874 193 T HN -0.095 nan 8.240 nan 0.000 0.455 194 V N 1.890 121.813 119.914 0.014 0.000 2.379 194 V HA -0.028 4.104 4.120 0.020 0.000 0.245 194 V C 2.787 178.883 176.094 0.003 0.000 1.044 194 V CA 1.740 64.053 62.300 0.022 0.000 1.036 194 V CB -0.688 31.177 31.823 0.070 0.000 0.664 194 V HN 0.512 nan 8.190 nan 0.000 0.453 195 K N 1.046 121.452 120.400 0.010 0.000 2.074 195 K HA -0.304 4.028 4.320 0.020 0.000 0.209 195 K C 2.209 178.784 176.600 -0.042 0.000 1.048 195 K CA 2.317 58.599 56.287 -0.008 0.000 0.926 195 K CB -0.164 32.341 32.500 0.007 0.000 0.713 195 K HN 0.500 nan 8.250 nan 0.000 0.444 196 K N -0.397 119.988 120.400 -0.025 0.000 2.103 196 K HA -0.143 4.189 4.320 0.020 0.000 0.204 196 K C 1.960 178.520 176.600 -0.068 0.000 1.052 196 K CA 1.156 57.419 56.287 -0.040 0.000 0.945 196 K CB -0.332 32.155 32.500 -0.021 0.000 0.722 196 K HN 0.141 nan 8.250 nan 0.000 0.443 197 F N 1.531 121.357 119.950 -0.206 0.000 2.171 197 F HA -0.005 4.538 4.527 0.027 0.000 0.300 197 F C 1.379 176.961 175.800 -0.363 0.000 1.090 197 F CA 1.217 59.037 58.000 -0.300 0.000 1.293 197 F CB 0.046 38.808 39.000 -0.396 0.000 1.013 197 F HN -0.027 nan 8.300 nan 0.000 0.486 198 L N -0.282 120.699 121.223 -0.404 0.000 2.552 198 L HA -0.002 4.350 4.340 0.020 0.000 0.227 198 L C 0.882 177.568 176.870 -0.307 0.000 1.146 198 L CA 0.162 54.737 54.840 -0.442 0.000 0.858 198 L CB -0.585 41.300 42.059 -0.291 0.000 0.969 198 L HN 0.091 nan 8.230 nan 0.000 0.451 199 Q N 0.114 119.763 119.800 -0.253 0.000 2.354 199 Q HA 0.207 4.559 4.340 0.020 0.000 0.244 199 Q C -2.059 173.827 176.000 -0.189 0.000 0.969 199 Q CA -1.846 53.855 55.803 -0.169 0.000 0.885 199 Q CB 0.846 29.507 28.738 -0.129 0.000 1.241 199 Q HN -0.090 nan 8.270 nan 0.000 0.461 200 P HA -0.043 nan 4.420 nan 0.000 0.269 200 P C 0.193 177.420 177.300 -0.120 0.000 1.211 200 P CA 0.916 63.946 63.100 -0.117 0.000 0.781 200 P CB 0.337 31.993 31.700 -0.074 0.000 0.877 201 G N 0.296 109.030 108.800 -0.110 0.000 2.196 201 G HA2 -0.293 3.679 3.960 0.020 0.000 0.268 201 G HA3 -0.293 3.679 3.960 0.020 0.000 0.268 201 G C 0.571 175.401 174.900 -0.117 0.000 0.975 201 G CA 0.667 45.711 45.100 -0.093 0.000 0.648 201 G HN 0.896 nan 8.290 nan 0.000 0.538 202 S N 0.481 116.072 115.700 -0.181 0.000 2.617 202 S HA 0.515 4.997 4.470 0.020 0.000 0.255 202 S C -0.456 174.035 174.600 -0.181 0.000 1.318 202 S CA 0.035 58.101 58.200 -0.225 0.000 0.978 202 S CB 1.384 64.344 63.200 -0.401 0.000 0.961 202 S HN 0.157 nan 8.310 nan 0.000 0.582 203 P HA 0.179 nan 4.420 nan 0.000 0.255 203 P C 0.238 177.576 177.300 0.063 0.000 1.248 203 P CA -0.245 62.897 63.100 0.070 0.000 0.807 203 P CB -0.162 31.674 31.700 0.228 0.000 1.150 204 R N 1.800 122.046 120.500 -0.423 0.000 2.538 204 R HA -0.001 4.351 4.340 0.020 0.000 0.273 204 R C 0.132 176.359 176.300 -0.121 0.000 0.967 204 R CA 0.743 56.547 56.100 -0.493 0.000 1.101 204 R CB 0.253 29.876 30.300 -1.129 0.000 0.908 204 R HN -0.056 nan 8.270 nan 0.000 0.411 205 K N 5.228 125.660 120.400 0.053 0.000 2.221 205 K HA 0.482 4.814 4.320 0.020 0.000 0.243 205 K C -2.341 174.285 176.600 0.043 0.000 0.968 205 K CA -1.940 54.369 56.287 0.038 0.000 0.846 205 K CB 1.571 34.107 32.500 0.061 0.000 1.141 205 K HN 0.529 nan 8.250 nan 0.000 0.434 206 P HA 0.306 nan 4.420 nan 0.000 0.279 206 P C -2.587 174.722 177.300 0.015 0.000 1.276 206 P CA -1.642 61.465 63.100 0.013 0.000 0.801 206 P CB -0.502 31.190 31.700 -0.014 0.000 1.127 207 P HA 0.046 nan 4.420 nan 0.000 0.269 207 P C 0.065 177.360 177.300 -0.009 0.000 1.205 207 P CA 0.452 63.547 63.100 -0.009 0.000 0.780 207 P CB 0.142 31.851 31.700 0.014 0.000 0.858 208 M N 2.876 122.472 119.600 -0.005 0.000 2.151 208 M HA 0.113 4.605 4.480 0.020 0.000 0.349 208 M C 0.007 176.326 176.300 0.032 0.000 1.284 208 M CA -0.647 54.667 55.300 0.024 0.000 1.173 208 M CB -0.175 32.466 32.600 0.068 0.000 1.469 208 M HN 0.284 nan 8.290 nan 0.000 0.439 209 D N 3.533 123.946 120.400 0.022 0.000 2.372 209 D HA -0.018 4.634 4.640 0.020 0.000 0.243 209 D C 0.622 176.946 176.300 0.039 0.000 1.297 209 D CA -0.011 54.004 54.000 0.025 0.000 0.958 209 D CB 0.555 41.362 40.800 0.012 0.000 1.114 209 D HN 0.468 nan 8.370 nan 0.000 0.496 210 E N 0.081 120.300 120.200 0.030 0.000 2.049 210 E HA -0.212 4.150 4.350 0.020 0.000 0.198 210 E C 1.878 178.497 176.600 0.032 0.000 1.007 210 E CA 1.736 58.154 56.400 0.030 0.000 0.809 210 E CB -0.335 29.376 29.700 0.017 0.000 0.749 210 E HN 0.646 nan 8.360 nan 0.000 0.450 211 K N 0.187 120.602 120.400 0.024 0.000 2.217 211 K HA 0.026 4.358 4.320 0.020 0.000 0.202 211 K C 2.277 178.906 176.600 0.049 0.000 1.051 211 K CA 1.056 57.356 56.287 0.022 0.000 0.952 211 K CB -0.201 32.304 32.500 0.008 0.000 0.736 211 K HN -0.100 nan 8.250 nan 0.000 0.453 212 S N 0.829 116.569 115.700 0.067 0.000 2.406 212 S HA -0.030 4.452 4.470 0.020 0.000 0.228 212 S C 1.777 176.523 174.600 0.243 0.000 1.020 212 S CA 0.493 58.771 58.200 0.129 0.000 0.965 212 S CB -0.152 63.085 63.200 0.062 0.000 0.798 212 S HN 0.285 nan 8.310 nan 0.000 0.488 213 L N 2.032 123.350 121.223 0.160 0.000 2.056 213 L HA 0.142 4.494 4.340 0.020 0.000 0.207 213 L C 2.240 179.145 176.870 0.057 0.000 1.078 213 L CA 1.929 56.862 54.840 0.155 0.000 0.749 213 L CB -0.965 41.159 42.059 0.109 0.000 0.901 213 L HN 0.290 nan 8.230 nan 0.000 0.433 214 E N -0.595 119.617 120.200 0.019 0.000 2.150 214 E HA -0.226 4.136 4.350 0.020 0.000 0.193 214 E C 1.950 178.515 176.600 -0.058 0.000 0.985 214 E CA 0.827 57.199 56.400 -0.047 0.000 0.814 214 E CB 0.149 29.830 29.700 -0.031 0.000 0.752 214 E HN 0.603 nan 8.360 nan 0.000 0.466 215 E N -0.082 120.130 120.200 0.020 0.000 2.152 215 E HA -0.137 4.225 4.350 0.020 0.000 0.192 215 E C 1.896 178.468 176.600 -0.046 0.000 0.983 215 E CA 0.639 57.058 56.400 0.031 0.000 0.818 215 E CB 0.079 29.867 29.700 0.147 0.000 0.758 215 E HN 0.190 nan 8.360 nan 0.000 0.467 216 A N 1.743 124.573 122.820 0.018 0.000 1.858 216 A HA -0.198 4.134 4.320 0.020 0.000 0.216 216 A C 2.098 179.602 177.584 -0.134 0.000 1.190 216 A CA 1.391 53.378 52.037 -0.084 0.000 0.617 216 A CB -0.467 18.671 19.000 0.230 0.000 0.827 216 A HN 0.163 nan 8.150 nan 0.000 0.443 217 R N -0.138 120.096 120.500 -0.443 0.000 2.120 217 R HA -0.104 4.248 4.340 0.020 0.000 0.234 217 R C 2.034 178.109 176.300 -0.375 0.000 1.123 217 R CA 1.392 57.002 56.100 -0.816 0.000 0.975 217 R CB -0.324 29.563 30.300 -0.688 0.000 0.866 217 R HN 0.506 nan 8.270 nan 0.000 0.446 218 K N 0.704 120.948 120.400 -0.259 0.000 2.021 218 K HA -0.007 4.325 4.320 0.020 0.000 0.205 218 K C 2.249 178.723 176.600 -0.210 0.000 1.047 218 K CA 0.949 57.122 56.287 -0.190 0.000 0.943 218 K CB -0.144 32.270 32.500 -0.143 0.000 0.725 218 K HN 0.118 nan 8.250 nan 0.000 0.439 219 I N 0.571 120.942 120.570 -0.331 0.000 2.099 219 I HA -0.271 3.911 4.170 0.020 0.000 0.239 219 I C 1.838 177.670 176.117 -0.475 0.000 1.066 219 I CA 1.565 62.562 61.300 -0.504 0.000 1.324 219 I CB -0.340 37.128 38.000 -0.887 0.000 1.037 219 I HN -0.011 nan 8.210 nan 0.000 0.401 220 F N 2.162 122.077 119.950 -0.058 0.000 2.802 220 F HA 0.070 4.608 4.527 0.020 0.000 0.300 220 F C 0.587 176.474 175.800 0.145 0.000 1.168 220 F CA -0.217 57.826 58.000 0.072 0.000 1.433 220 F CB -0.649 38.448 39.000 0.161 0.000 1.115 220 F HN 0.094 nan 8.300 nan 0.000 0.582 221 R N 0.878 121.459 120.500 0.135 0.000 2.711 221 R HA -0.273 4.079 4.340 0.020 0.000 0.253 221 R C -0.987 175.439 176.300 0.210 0.000 0.879 221 R CA 0.725 56.877 56.100 0.088 0.000 0.686 221 R CB -3.182 27.143 30.300 0.042 0.000 1.618 221 R HN 0.510 nan 8.270 nan 0.000 0.525 222 F N 0.000 119.970 119.950 0.034 0.000 2.286 222 F HA 0.000 4.539 4.527 0.020 0.000 0.279 222 F CA 0.000 58.016 58.000 0.026 0.000 1.383 222 F CB 0.000 39.019 39.000 0.031 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574