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 2wyv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTVDLSGKK ALVMGVTNQR SLGFAIAAKL KEAGAEVALS YQAERLRPEA DATA SEQUENCE EKLAEALGGA LLFRADVTQD EELDALFAGV KEAFGGLDYL VHAIAFAPRE DATA SEQUENCE AMEGRYIDTR RQDWLLALEV SAYSLVAVAR RAEPLLREGG GIVTLTYYAS DATA SEQUENCE EKVVPKYNVM AIAKAALEAS VRYLAYELGP KGVRVNAISA GPVRTVAARS DATA SEQUENCE IPGFTKMYDR VAQTAPLRRN ITQEEVGNLG LFLLSPLASG ITGEVVYVDA DATA SEQUENCE GYHIMGM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 L N 2.804 124.035 121.223 0.014 0.000 2.307 2 L HA 0.824 5.165 4.340 0.002 0.000 0.284 2 L C -0.740 176.141 176.870 0.020 0.000 1.023 2 L CA 0.149 55.000 54.840 0.018 0.000 0.810 2 L CB 1.598 43.671 42.059 0.023 0.000 1.231 2 L HN 0.939 nan 8.230 nan 0.000 0.423 3 T N 1.865 116.430 114.554 0.019 0.000 2.829 3 T HA 0.483 4.834 4.350 0.002 0.000 0.280 3 T C -0.561 174.152 174.700 0.021 0.000 0.999 3 T CA -0.694 61.418 62.100 0.019 0.000 0.983 3 T CB 1.971 70.847 68.868 0.014 0.000 0.968 3 T HN 0.415 nan 8.240 nan 0.000 0.446 4 V N 2.714 122.641 119.914 0.023 0.000 2.328 4 V HA 0.509 4.630 4.120 0.002 0.000 0.278 4 V C -1.116 174.989 176.094 0.018 0.000 1.021 4 V CA -0.566 61.747 62.300 0.021 0.000 0.838 4 V CB 0.856 32.694 31.823 0.025 0.000 0.999 4 V HN 1.060 nan 8.190 nan 0.000 0.447 5 D N 5.416 125.827 120.400 0.018 0.000 2.427 5 D HA 0.374 5.015 4.640 0.002 0.000 0.226 5 D C 0.197 176.511 176.300 0.023 0.000 1.076 5 D CA -0.367 53.643 54.000 0.016 0.000 0.849 5 D CB 1.676 42.483 40.800 0.011 0.000 1.052 5 D HN 0.433 nan 8.370 nan 0.000 0.515 6 L N 2.186 123.427 121.223 0.031 0.000 2.653 6 L HA 0.255 4.596 4.340 0.002 0.000 0.231 6 L C 0.814 177.695 176.870 0.018 0.000 1.153 6 L CA -0.070 54.802 54.840 0.053 0.000 0.933 6 L CB -0.523 41.599 42.059 0.105 0.000 1.175 6 L HN 0.242 nan 8.230 nan 0.000 0.473 7 S N 0.636 116.337 115.700 0.002 0.000 2.573 7 S HA 0.285 4.756 4.470 0.002 0.000 0.297 7 S C 1.469 176.047 174.600 -0.037 0.000 1.280 7 S CA 0.916 59.105 58.200 -0.017 0.000 1.061 7 S CB 0.290 63.483 63.200 -0.011 0.000 0.812 7 S HN 0.705 nan 8.310 nan 0.000 0.500 8 G N 2.607 111.371 108.800 -0.061 0.000 2.241 8 G HA2 -0.210 3.750 3.960 0.002 0.000 0.244 8 G HA3 -0.210 3.750 3.960 0.002 0.000 0.244 8 G C -0.038 174.775 174.900 -0.146 0.000 0.998 8 G CA -0.092 44.957 45.100 -0.086 0.000 0.621 8 G HN 0.548 nan 8.290 nan 0.000 0.519 9 K N 0.841 121.148 120.400 -0.154 0.000 2.154 9 K HA 0.582 4.903 4.320 0.002 0.000 0.264 9 K C 0.063 176.448 176.600 -0.359 0.000 1.008 9 K CA -0.115 56.014 56.287 -0.264 0.000 0.937 9 K CB 1.104 33.479 32.500 -0.209 0.000 1.002 9 K HN 0.186 nan 8.250 nan 0.000 0.469 10 K N 0.787 120.880 120.400 -0.512 0.000 2.426 10 K HA 0.556 4.877 4.320 0.002 0.000 0.254 10 K C -0.902 175.445 176.600 -0.422 0.000 0.936 10 K CA -0.727 55.165 56.287 -0.659 0.000 0.801 10 K CB 2.295 34.191 32.500 -1.006 0.000 1.139 10 K HN 0.667 nan 8.250 nan 0.000 0.424 11 A N 2.848 125.548 122.820 -0.199 0.000 2.355 11 A HA 0.625 4.946 4.320 0.002 0.000 0.317 11 A C -1.329 176.359 177.584 0.173 0.000 1.094 11 A CA -0.738 51.332 52.037 0.055 0.000 0.764 11 A CB 1.004 20.101 19.000 0.160 0.000 1.230 11 A HN 0.537 nan 8.150 nan 0.000 0.448 12 L N 3.526 124.848 121.223 0.165 0.000 2.280 12 L HA 0.669 5.010 4.340 0.002 0.000 0.287 12 L C -1.031 175.901 176.870 0.104 0.000 1.023 12 L CA -0.250 54.668 54.840 0.130 0.000 0.819 12 L CB 1.412 43.497 42.059 0.044 0.000 1.212 12 L HN 0.381 nan 8.230 nan 0.000 0.420 13 V N 6.749 126.720 119.914 0.094 0.000 2.384 13 V HA 0.519 4.640 4.120 0.002 0.000 0.287 13 V C 0.118 176.249 176.094 0.063 0.000 1.020 13 V CA -0.404 61.941 62.300 0.076 0.000 0.850 13 V CB 1.369 33.229 31.823 0.061 0.000 0.987 13 V HN 0.784 nan 8.190 nan 0.000 0.436 14 M N 3.346 122.973 119.600 0.045 0.000 2.383 14 M HA 0.660 5.141 4.480 0.002 0.000 0.325 14 M C 0.898 177.185 176.300 -0.021 0.000 1.092 14 M CA -0.144 55.166 55.300 0.017 0.000 0.961 14 M CB 1.992 34.601 32.600 0.016 0.000 1.672 14 M HN 0.866 nan 8.290 nan 0.000 0.438 15 G N 1.627 110.422 108.800 -0.007 0.000 2.179 15 G HA2 -0.153 3.808 3.960 0.002 0.000 0.220 15 G HA3 -0.153 3.808 3.960 0.002 0.000 0.220 15 G C -0.329 174.587 174.900 0.026 0.000 0.990 15 G CA -0.529 44.558 45.100 -0.021 0.000 0.646 15 G HN 0.557 nan 8.290 nan 0.000 0.517 16 V N 1.980 121.932 119.914 0.063 0.000 2.461 16 V HA 0.565 4.686 4.120 0.002 0.000 0.275 16 V C 1.440 177.589 176.094 0.093 0.000 1.047 16 V CA 1.096 63.456 62.300 0.100 0.000 0.955 16 V CB 1.289 33.207 31.823 0.159 0.000 0.988 16 V HN 0.730 nan 8.190 nan 0.000 0.471 17 T N -0.004 114.591 114.554 0.067 0.000 2.986 17 T HA 0.246 4.597 4.350 0.002 0.000 0.264 17 T C 0.415 175.114 174.700 -0.002 0.000 0.964 17 T CA -0.176 61.946 62.100 0.038 0.000 0.895 17 T CB 0.146 69.030 68.868 0.027 0.000 1.163 17 T HN 0.524 nan 8.240 nan 0.000 0.517 18 N N 0.204 118.891 118.700 -0.022 0.000 2.484 18 N HA 0.199 4.940 4.740 0.002 0.000 0.269 18 N C -0.140 175.235 175.510 -0.225 0.000 1.237 18 N CA -0.342 52.644 53.050 -0.107 0.000 0.838 18 N CB 2.226 40.663 38.487 -0.082 0.000 1.593 18 N HN 0.034 nan 8.380 nan 0.000 0.485 19 Q N 0.367 119.907 119.800 -0.434 0.000 2.291 19 Q HA 0.032 4.373 4.340 0.002 0.000 0.205 19 Q C 0.024 175.793 176.000 -0.385 0.000 0.970 19 Q CA 1.020 56.311 55.803 -0.853 0.000 0.876 19 Q CB 0.186 28.424 28.738 -0.833 0.000 0.935 19 Q HN 0.188 nan 8.270 nan 0.000 0.455 20 R N 1.485 121.872 120.500 -0.188 0.000 2.825 20 R HA 0.181 4.522 4.340 0.002 0.000 0.261 20 R C -0.711 175.577 176.300 -0.021 0.000 1.341 20 R CA -0.070 55.988 56.100 -0.071 0.000 1.353 20 R CB 0.431 30.689 30.300 -0.070 0.000 1.191 20 R HN 0.041 nan 8.270 nan 0.000 0.590 21 S N -0.023 115.706 115.700 0.048 0.000 2.537 21 S HA 0.260 4.731 4.470 0.002 0.000 0.271 21 S C 0.641 175.323 174.600 0.137 0.000 1.148 21 S CA -0.989 57.262 58.200 0.084 0.000 0.868 21 S CB 1.181 64.434 63.200 0.087 0.000 1.115 21 S HN 0.343 nan 8.310 nan 0.000 0.461 22 L N 1.722 123.015 121.223 0.117 0.000 2.141 22 L HA 0.090 4.431 4.340 0.002 0.000 0.209 22 L C 2.704 179.639 176.870 0.110 0.000 1.094 22 L CA 1.699 56.607 54.840 0.115 0.000 0.763 22 L CB -1.128 40.995 42.059 0.107 0.000 0.908 22 L HN 0.982 nan 8.230 nan 0.000 0.437 23 G N -0.127 108.739 108.800 0.109 0.000 2.418 23 G HA2 -0.318 3.643 3.960 0.002 0.000 0.217 23 G HA3 -0.318 3.643 3.960 0.002 0.000 0.217 23 G C 1.500 176.469 174.900 0.115 0.000 1.158 23 G CA 0.478 45.634 45.100 0.094 0.000 0.771 23 G HN 0.262 nan 8.290 nan 0.000 0.545 24 F N 2.359 122.326 119.950 0.028 0.000 2.102 24 F HA 0.019 4.547 4.527 0.001 0.000 0.298 24 F C 2.865 178.683 175.800 0.030 0.000 1.105 24 F CA 1.416 59.433 58.000 0.028 0.000 1.239 24 F CB -0.256 38.757 39.000 0.022 0.000 0.991 24 F HN 0.233 nan 8.300 nan 0.000 0.474 25 A N 0.701 123.643 122.820 0.203 0.000 1.917 25 A HA -0.222 4.099 4.320 0.002 0.000 0.219 25 A C 2.281 179.861 177.584 -0.006 0.000 1.182 25 A CA 2.240 54.342 52.037 0.109 0.000 0.633 25 A CB -1.284 17.792 19.000 0.127 0.000 0.819 25 A HN 0.522 nan 8.150 nan 0.000 0.448 26 I N -0.524 120.043 120.570 -0.006 0.000 2.252 26 I HA -0.244 3.927 4.170 0.002 0.000 0.245 26 I C 2.971 179.040 176.117 -0.080 0.000 1.102 26 I CA 0.980 62.263 61.300 -0.028 0.000 1.385 26 I CB -0.411 37.587 38.000 -0.004 0.000 1.064 26 I HN 0.359 nan 8.210 nan 0.000 0.414 27 A N 0.885 123.624 122.820 -0.136 0.000 1.902 27 A HA -0.169 4.152 4.320 0.002 0.000 0.217 27 A C 2.549 179.987 177.584 -0.245 0.000 1.181 27 A CA 1.897 53.825 52.037 -0.181 0.000 0.623 27 A CB -0.789 18.071 19.000 -0.233 0.000 0.818 27 A HN 0.434 nan 8.150 nan 0.000 0.443 28 A N -0.264 122.334 122.820 -0.370 0.000 1.902 28 A HA -0.137 4.184 4.320 0.002 0.000 0.217 28 A C 2.086 179.599 177.584 -0.119 0.000 1.181 28 A CA 1.722 53.586 52.037 -0.289 0.000 0.623 28 A CB -0.343 18.493 19.000 -0.273 0.000 0.818 28 A HN 0.368 nan 8.150 nan 0.000 0.443 29 K N -0.257 120.095 120.400 -0.081 0.000 2.097 29 K HA -0.031 4.290 4.320 0.002 0.000 0.206 29 K C 1.841 178.418 176.600 -0.038 0.000 1.049 29 K CA 0.686 56.950 56.287 -0.039 0.000 0.933 29 K CB -0.541 31.947 32.500 -0.020 0.000 0.717 29 K HN 0.369 nan 8.250 nan 0.000 0.442 30 L N 1.496 122.690 121.223 -0.049 0.000 2.046 30 L HA -0.160 4.181 4.340 0.002 0.000 0.208 30 L C 2.194 179.057 176.870 -0.012 0.000 1.077 30 L CA 1.542 56.368 54.840 -0.024 0.000 0.747 30 L CB -0.880 41.179 42.059 -0.001 0.000 0.896 30 L HN 0.130 nan 8.230 nan 0.000 0.432 31 K N 0.145 120.524 120.400 -0.035 0.000 2.026 31 K HA -0.217 4.104 4.320 0.002 0.000 0.208 31 K C 1.915 178.507 176.600 -0.014 0.000 1.048 31 K CA 1.129 57.401 56.287 -0.026 0.000 0.929 31 K CB -0.290 32.183 32.500 -0.045 0.000 0.713 31 K HN 0.377 nan 8.250 nan 0.000 0.439 32 E N 0.392 120.581 120.200 -0.018 0.000 2.160 32 E HA -0.163 4.188 4.350 0.002 0.000 0.195 32 E C 1.502 178.103 176.600 0.001 0.000 0.991 32 E CA 1.147 57.544 56.400 -0.005 0.000 0.810 32 E CB 0.028 29.726 29.700 -0.003 0.000 0.742 32 E HN 0.288 nan 8.360 nan 0.000 0.466 33 A N -0.558 122.262 122.820 0.001 0.000 2.208 33 A HA 0.248 4.569 4.320 0.002 0.000 0.209 33 A C 1.694 179.286 177.584 0.013 0.000 1.161 33 A CA 0.991 53.032 52.037 0.007 0.000 0.782 33 A CB -0.011 18.992 19.000 0.005 0.000 0.816 33 A HN 0.478 nan 8.150 nan 0.000 0.477 34 G N -2.381 106.424 108.800 0.009 0.000 2.192 34 G HA2 0.174 4.135 3.960 0.002 0.000 0.193 34 G HA3 0.174 4.135 3.960 0.002 0.000 0.193 34 G C 0.403 175.304 174.900 0.002 0.000 0.999 34 G CA 0.094 45.197 45.100 0.006 0.000 0.659 34 G HN 1.431 nan 8.290 nan 0.000 0.503 35 A N 0.072 122.901 122.820 0.015 0.000 2.351 35 A HA 0.650 4.971 4.320 0.002 0.000 0.257 35 A C 0.384 177.951 177.584 -0.029 0.000 1.087 35 A CA 0.336 52.373 52.037 0.001 0.000 0.798 35 A CB 0.494 19.542 19.000 0.079 0.000 1.033 35 A HN 0.464 nan 8.150 nan 0.000 0.488 36 E N 0.758 120.904 120.200 -0.090 0.000 2.259 36 E HA 0.471 4.822 4.350 0.002 0.000 0.281 36 E C -1.249 175.325 176.600 -0.043 0.000 1.027 36 E CA -0.348 56.009 56.400 -0.071 0.000 0.838 36 E CB 0.965 30.593 29.700 -0.121 0.000 1.066 36 E HN 0.381 nan 8.360 nan 0.000 0.401 37 V N 2.966 122.924 119.914 0.073 0.000 2.459 37 V HA 0.576 4.697 4.120 0.002 0.000 0.295 37 V C -0.184 176.067 176.094 0.262 0.000 1.029 37 V CA -0.656 61.727 62.300 0.137 0.000 0.874 37 V CB 1.449 33.312 31.823 0.066 0.000 0.985 37 V HN 0.777 nan 8.190 nan 0.000 0.438 38 A N 5.770 128.794 122.820 0.340 0.000 2.318 38 A HA 0.866 5.187 4.320 0.002 0.000 0.324 38 A C -0.866 176.850 177.584 0.219 0.000 1.170 38 A CA -0.547 51.682 52.037 0.319 0.000 0.810 38 A CB 0.774 19.998 19.000 0.372 0.000 1.198 38 A HN 0.793 nan 8.150 nan 0.000 0.484 39 L N 2.394 123.737 121.223 0.201 0.000 2.317 39 L HA 0.461 4.802 4.340 0.002 0.000 0.281 39 L C 0.799 177.806 176.870 0.228 0.000 1.024 39 L CA -0.556 54.388 54.840 0.173 0.000 0.810 39 L CB 1.990 44.136 42.059 0.145 0.000 1.240 39 L HN 0.876 nan 8.230 nan 0.000 0.427 40 S N 2.030 117.827 115.700 0.161 0.000 2.601 40 S HA 0.569 5.040 4.470 0.002 0.000 0.271 40 S C -0.776 173.948 174.600 0.208 0.000 1.305 40 S CA -0.490 57.791 58.200 0.136 0.000 1.022 40 S CB 1.054 64.264 63.200 0.017 0.000 0.940 40 S HN 0.496 nan 8.310 nan 0.000 0.525 41 Y N -1.063 119.256 120.300 0.030 0.000 2.553 41 Y HA 0.516 5.066 4.550 0.001 0.000 0.347 41 Y C 0.901 176.803 175.900 0.003 0.000 1.019 41 Y CA -1.223 56.884 58.100 0.012 0.000 1.032 41 Y CB 1.387 39.851 38.460 0.006 0.000 1.284 41 Y HN 0.653 nan 8.280 nan 0.000 0.466 42 Q N 1.967 121.786 119.800 0.031 0.000 2.096 42 Q HA 0.353 4.694 4.340 0.002 0.000 0.197 42 Q C -0.251 175.695 176.000 -0.090 0.000 0.964 42 Q CA 1.230 57.000 55.803 -0.055 0.000 0.838 42 Q CB 0.175 28.900 28.738 -0.022 0.000 0.906 42 Q HN 0.865 nan 8.270 nan 0.000 0.444 43 A N -0.438 122.386 122.820 0.006 0.000 2.594 43 A HA 0.293 4.614 4.320 0.002 0.000 0.295 43 A C -0.316 177.371 177.584 0.170 0.000 1.071 43 A CA -0.480 51.572 52.037 0.025 0.000 0.685 43 A CB 1.390 20.403 19.000 0.021 0.000 1.285 43 A HN 0.154 nan 8.150 nan 0.000 0.405 44 E N 0.770 121.050 120.200 0.133 0.000 2.204 44 E HA -0.189 4.162 4.350 0.002 0.000 0.195 44 E C 1.875 178.556 176.600 0.136 0.000 0.990 44 E CA 1.958 58.486 56.400 0.212 0.000 0.821 44 E CB -0.131 29.640 29.700 0.118 0.000 0.750 44 E HN 0.651 nan 8.360 nan 0.000 0.477 45 R N 0.004 120.553 120.500 0.082 0.000 2.241 45 R HA -0.069 4.272 4.340 0.002 0.000 0.224 45 R C 1.425 177.745 176.300 0.034 0.000 1.101 45 R CA 1.177 57.303 56.100 0.042 0.000 0.995 45 R CB -0.419 29.896 30.300 0.026 0.000 0.870 45 R HN 0.231 nan 8.270 nan 0.000 0.463 46 L N 0.634 121.903 121.223 0.076 0.000 2.628 46 L HA 0.227 4.568 4.340 0.002 0.000 0.229 46 L C 2.232 179.047 176.870 -0.093 0.000 1.137 46 L CA -0.245 54.618 54.840 0.037 0.000 0.909 46 L CB -0.015 42.108 42.059 0.106 0.000 1.137 46 L HN 0.087 nan 8.230 nan 0.000 0.470 47 R N 1.706 122.114 120.500 -0.153 0.000 2.091 47 R HA -0.135 4.206 4.340 0.002 0.000 0.238 47 R C -0.695 175.432 176.300 -0.289 0.000 1.136 47 R CA 1.844 57.690 56.100 -0.422 0.000 0.959 47 R CB -1.310 28.846 30.300 -0.240 0.000 0.856 47 R HN 0.141 nan 8.270 nan 0.000 0.437 48 P HA -0.104 nan 4.420 nan 0.000 0.215 48 P C 0.616 177.849 177.300 -0.112 0.000 1.157 48 P CA 1.574 64.606 63.100 -0.114 0.000 0.868 48 P CB -0.005 31.652 31.700 -0.072 0.000 0.788 49 E N -0.410 119.731 120.200 -0.099 0.000 2.085 49 E HA -0.158 4.193 4.350 0.002 0.000 0.194 49 E C 2.118 178.664 176.600 -0.091 0.000 0.994 49 E CA 1.518 57.870 56.400 -0.078 0.000 0.801 49 E CB -0.858 28.811 29.700 -0.052 0.000 0.743 49 E HN 0.139 nan 8.360 nan 0.000 0.453 50 A N 0.948 123.673 122.820 -0.159 0.000 1.933 50 A HA -0.241 4.080 4.320 0.002 0.000 0.218 50 A C 1.949 179.447 177.584 -0.143 0.000 1.175 50 A CA 1.541 53.471 52.037 -0.178 0.000 0.628 50 A CB -0.390 18.346 19.000 -0.440 0.000 0.814 50 A HN 0.180 nan 8.150 nan 0.000 0.444 51 E N -0.103 119.994 120.200 -0.172 0.000 2.077 51 E HA -0.190 4.161 4.350 0.002 0.000 0.193 51 E C 2.035 178.601 176.600 -0.056 0.000 0.989 51 E CA 1.381 57.713 56.400 -0.114 0.000 0.800 51 E CB -0.139 29.489 29.700 -0.120 0.000 0.746 51 E HN 0.594 nan 8.360 nan 0.000 0.452 52 K N 0.509 120.877 120.400 -0.053 0.000 2.097 52 K HA -0.133 4.188 4.320 0.002 0.000 0.206 52 K C 2.209 178.813 176.600 0.006 0.000 1.049 52 K CA 0.935 57.205 56.287 -0.029 0.000 0.933 52 K CB -0.131 32.342 32.500 -0.044 0.000 0.717 52 K HN 0.112 nan 8.250 nan 0.000 0.442 53 L N 0.565 121.802 121.223 0.023 0.000 2.017 53 L HA -0.185 4.156 4.340 0.002 0.000 0.208 53 L C 2.644 179.625 176.870 0.186 0.000 1.073 53 L CA 1.215 56.134 54.840 0.132 0.000 0.745 53 L CB -0.655 41.495 42.059 0.152 0.000 0.894 53 L HN 0.199 nan 8.230 nan 0.000 0.432 54 A N -0.543 122.329 122.820 0.088 0.000 1.940 54 A HA -0.258 4.063 4.320 0.002 0.000 0.219 54 A C 2.314 179.934 177.584 0.060 0.000 1.176 54 A CA 1.874 53.949 52.037 0.063 0.000 0.631 54 A CB -0.504 18.503 19.000 0.011 0.000 0.814 54 A HN 0.469 nan 8.150 nan 0.000 0.446 55 E N -0.215 120.014 120.200 0.047 0.000 2.072 55 E HA -0.104 4.247 4.350 0.002 0.000 0.191 55 E C 2.192 178.837 176.600 0.075 0.000 0.985 55 E CA 0.908 57.333 56.400 0.041 0.000 0.801 55 E CB -0.207 29.504 29.700 0.017 0.000 0.750 55 E HN 0.529 nan 8.360 nan 0.000 0.452 56 A N 0.963 123.854 122.820 0.118 0.000 2.019 56 A HA -0.111 4.210 4.320 0.002 0.000 0.219 56 A C 2.091 179.830 177.584 0.259 0.000 1.164 56 A CA 0.824 52.972 52.037 0.184 0.000 0.644 56 A CB -0.428 18.683 19.000 0.185 0.000 0.805 56 A HN 0.274 nan 8.150 nan 0.000 0.449 57 L N -1.291 120.056 121.223 0.207 0.000 2.554 57 L HA 0.152 4.493 4.340 0.002 0.000 0.226 57 L C 1.598 178.488 176.870 0.034 0.000 1.137 57 L CA 0.517 55.391 54.840 0.057 0.000 0.863 57 L CB -0.266 41.771 42.059 -0.036 0.000 0.985 57 L HN 0.580 nan 8.230 nan 0.000 0.451 58 G N 0.161 108.992 108.800 0.052 0.000 2.149 58 G HA2 -0.059 3.902 3.960 0.002 0.000 0.235 58 G HA3 -0.059 3.902 3.960 0.002 0.000 0.235 58 G C 0.485 175.401 174.900 0.026 0.000 1.018 58 G CA 0.010 45.130 45.100 0.033 0.000 0.728 58 G HN 0.825 nan 8.290 nan 0.000 0.508 59 G N -1.909 106.908 108.800 0.030 0.000 3.055 59 G HA2 0.598 4.559 3.960 0.002 0.000 0.685 59 G HA3 0.598 4.559 3.960 0.002 0.000 0.685 59 G C -0.332 174.590 174.900 0.036 0.000 1.212 59 G CA 0.866 45.982 45.100 0.027 0.000 0.822 59 G HN 2.563 nan 8.290 nan 0.000 0.610 60 A N 1.551 124.393 122.820 0.038 0.000 2.577 60 A HA 0.823 5.144 4.320 0.002 0.000 0.297 60 A C -0.469 177.138 177.584 0.037 0.000 1.060 60 A CA -0.716 51.357 52.037 0.061 0.000 0.697 60 A CB 1.067 20.106 19.000 0.064 0.000 1.281 60 A HN 1.754 nan 8.150 nan 0.000 0.402 61 L N 1.317 122.578 121.223 0.064 0.000 2.483 61 L HA 0.414 4.755 4.340 0.002 0.000 0.276 61 L C -0.011 176.807 176.870 -0.088 0.000 1.213 61 L CA 0.858 55.665 54.840 -0.054 0.000 0.843 61 L CB 0.041 42.086 42.059 -0.023 0.000 1.107 61 L HN 0.585 nan 8.230 nan 0.000 0.487 62 L N 2.943 123.992 121.223 -0.291 0.000 2.365 62 L HA 0.578 4.919 4.340 0.002 0.000 0.273 62 L C -1.100 175.537 176.870 -0.388 0.000 1.000 62 L CA -0.331 54.433 54.840 -0.126 0.000 0.819 62 L CB 1.519 43.546 42.059 -0.054 0.000 1.284 62 L HN 0.350 nan 8.230 nan 0.000 0.418 63 F N 1.343 121.367 119.950 0.123 0.000 2.547 63 F HA 0.489 5.015 4.527 -0.000 0.000 0.316 63 F C 0.129 175.755 175.800 -0.291 0.000 1.121 63 F CA -0.658 57.316 58.000 -0.043 0.000 0.911 63 F CB 1.874 40.786 39.000 -0.148 0.000 1.179 63 F HN 0.354 nan 8.300 nan 0.000 0.443 64 R N 2.477 122.759 120.500 -0.363 0.000 2.340 64 R HA 0.801 5.142 4.340 0.002 0.000 0.300 64 R C -1.177 174.926 176.300 -0.328 0.000 1.069 64 R CA -0.144 55.495 56.100 -0.768 0.000 0.984 64 R CB 0.691 30.604 30.300 -0.647 0.000 1.003 64 R HN 0.873 nan 8.270 nan 0.000 0.459 65 A N 3.783 126.426 122.820 -0.296 0.000 2.573 65 A HA 0.171 4.492 4.320 0.002 0.000 0.299 65 A C -1.881 175.637 177.584 -0.110 0.000 1.060 65 A CA -0.881 51.068 52.037 -0.147 0.000 0.736 65 A CB 1.494 20.439 19.000 -0.092 0.000 1.280 65 A HN 0.734 nan 8.150 nan 0.000 0.401 66 D N 2.199 122.556 120.400 -0.072 0.000 2.274 66 D HA 0.337 4.978 4.640 0.002 0.000 0.239 66 D C 1.384 177.678 176.300 -0.011 0.000 1.104 66 D CA 0.219 54.190 54.000 -0.048 0.000 0.840 66 D CB 1.856 42.627 40.800 -0.048 0.000 1.100 66 D HN 0.798 nan 8.370 nan 0.000 0.477 67 V N 1.996 121.913 119.914 0.004 0.000 3.305 67 V HA -0.084 4.037 4.120 0.002 0.000 0.269 67 V C 1.747 177.884 176.094 0.072 0.000 1.157 67 V CA 1.693 64.020 62.300 0.045 0.000 1.157 67 V CB -1.337 30.520 31.823 0.057 0.000 0.772 67 V HN 0.675 nan 8.190 nan 0.000 0.498 68 T N -2.915 111.669 114.554 0.050 0.000 3.148 68 T HA 0.112 4.463 4.350 0.002 0.000 0.253 68 T C 0.735 175.471 174.700 0.060 0.000 1.134 68 T CA 0.134 62.275 62.100 0.068 0.000 1.051 68 T CB -0.196 68.696 68.868 0.041 0.000 0.959 68 T HN 0.529 nan 8.240 nan 0.000 0.525 69 Q N 1.564 121.392 119.800 0.046 0.000 2.381 69 Q HA 0.314 4.655 4.340 0.002 0.000 0.263 69 Q C -0.218 175.810 176.000 0.047 0.000 1.030 69 Q CA -0.462 55.362 55.803 0.037 0.000 0.772 69 Q CB 1.771 30.517 28.738 0.014 0.000 1.232 69 Q HN 0.261 nan 8.270 nan 0.000 0.476 70 D N 1.575 122.009 120.400 0.057 0.000 2.117 70 D HA -0.171 4.470 4.640 0.002 0.000 0.197 70 D C 1.037 177.365 176.300 0.046 0.000 0.987 70 D CA 1.300 55.336 54.000 0.061 0.000 0.829 70 D CB 0.591 41.429 40.800 0.063 0.000 0.961 70 D HN 0.567 nan 8.370 nan 0.000 0.460 71 E N 0.608 120.828 120.200 0.033 0.000 2.110 71 E HA -0.153 4.198 4.350 0.002 0.000 0.193 71 E C 1.965 178.580 176.600 0.026 0.000 0.988 71 E CA 0.651 57.067 56.400 0.026 0.000 0.804 71 E CB 0.013 29.723 29.700 0.017 0.000 0.745 71 E HN 0.436 nan 8.360 nan 0.000 0.458 72 E N 0.335 120.548 120.200 0.021 0.000 2.106 72 E HA -0.172 4.179 4.350 0.002 0.000 0.192 72 E C 2.003 178.620 176.600 0.028 0.000 0.984 72 E CA 0.609 57.015 56.400 0.010 0.000 0.806 72 E CB 0.042 29.737 29.700 -0.009 0.000 0.750 72 E HN 0.102 nan 8.360 nan 0.000 0.458 73 L N 1.490 122.751 121.223 0.063 0.000 2.093 73 L HA -0.171 4.170 4.340 0.002 0.000 0.208 73 L C 1.805 178.793 176.870 0.197 0.000 1.085 73 L CA 1.590 56.515 54.840 0.143 0.000 0.755 73 L CB -0.478 41.672 42.059 0.151 0.000 0.904 73 L HN 0.012 nan 8.230 nan 0.000 0.435 74 D N -0.392 120.073 120.400 0.108 0.000 2.117 74 D HA -0.156 4.485 4.640 0.002 0.000 0.197 74 D C 2.248 178.596 176.300 0.081 0.000 0.987 74 D CA 1.497 55.551 54.000 0.090 0.000 0.829 74 D CB -0.140 40.686 40.800 0.042 0.000 0.961 74 D HN 0.310 nan 8.370 nan 0.000 0.460 75 A N 0.978 123.826 122.820 0.046 0.000 1.877 75 A HA -0.142 4.178 4.320 0.002 0.000 0.216 75 A C 2.298 179.872 177.584 -0.016 0.000 1.186 75 A CA 1.229 53.278 52.037 0.020 0.000 0.620 75 A CB -0.940 18.067 19.000 0.013 0.000 0.822 75 A HN 0.294 nan 8.150 nan 0.000 0.443 76 L N -1.817 119.373 121.223 -0.054 0.000 2.012 76 L HA -0.177 4.164 4.340 0.002 0.000 0.210 76 L C 2.317 178.914 176.870 -0.454 0.000 1.073 76 L CA 2.071 56.763 54.840 -0.247 0.000 0.748 76 L CB -0.334 41.547 42.059 -0.297 0.000 0.891 76 L HN 0.357 nan 8.230 nan 0.000 0.431 77 F N -0.177 119.657 119.950 -0.194 0.000 2.325 77 F HA -0.074 4.454 4.527 0.001 0.000 0.299 77 F C 2.498 178.200 175.800 -0.163 0.000 1.090 77 F CA 0.951 58.837 58.000 -0.190 0.000 1.392 77 F CB -0.768 38.160 39.000 -0.119 0.000 1.053 77 F HN 0.189 nan 8.300 nan 0.000 0.521 78 A N 0.256 123.089 122.820 0.021 0.000 1.902 78 A HA -0.088 4.233 4.320 0.002 0.000 0.217 78 A C 2.574 180.125 177.584 -0.054 0.000 1.181 78 A CA 1.862 53.896 52.037 -0.005 0.000 0.623 78 A CB -1.540 17.468 19.000 0.012 0.000 0.818 78 A HN 0.390 nan 8.150 nan 0.000 0.443 79 G N -0.749 107.990 108.800 -0.103 0.000 2.402 79 G HA2 -0.064 3.897 3.960 0.002 0.000 0.216 79 G HA3 -0.064 3.897 3.960 0.002 0.000 0.216 79 G C 1.506 176.261 174.900 -0.241 0.000 1.162 79 G CA 1.113 46.188 45.100 -0.042 0.000 0.777 79 G HN 0.301 nan 8.290 nan 0.000 0.539 80 V N 0.911 120.424 119.914 -0.668 0.000 2.332 80 V HA -0.189 3.932 4.120 0.002 0.000 0.248 80 V C 2.699 178.625 176.094 -0.280 0.000 1.055 80 V CA 2.343 64.222 62.300 -0.701 0.000 1.038 80 V CB -0.369 31.002 31.823 -0.753 0.000 0.651 80 V HN 0.464 nan 8.190 nan 0.000 0.450 81 K N 0.012 120.336 120.400 -0.127 0.000 2.097 81 K HA -0.254 4.067 4.320 0.002 0.000 0.205 81 K C 2.160 178.758 176.600 -0.004 0.000 1.050 81 K CA 1.848 58.127 56.287 -0.014 0.000 0.938 81 K CB -0.069 32.439 32.500 0.013 0.000 0.718 81 K HN 0.418 nan 8.250 nan 0.000 0.442 82 E N 0.564 120.751 120.200 -0.022 0.000 2.072 82 E HA -0.102 4.249 4.350 0.002 0.000 0.191 82 E C 1.575 178.181 176.600 0.011 0.000 0.985 82 E CA 1.541 57.943 56.400 0.004 0.000 0.801 82 E CB -0.177 29.530 29.700 0.012 0.000 0.750 82 E HN 0.390 nan 8.360 nan 0.000 0.452 83 A N -0.648 122.152 122.820 -0.033 0.000 1.872 83 A HA -0.027 4.294 4.320 0.002 0.000 0.214 83 A C 1.761 179.403 177.584 0.096 0.000 1.187 83 A CA 1.268 53.278 52.037 -0.044 0.000 0.614 83 A CB -0.460 18.426 19.000 -0.190 0.000 0.826 83 A HN 0.328 nan 8.150 nan 0.000 0.442 84 F N -1.732 118.236 119.950 0.029 0.000 2.622 84 F HA 0.349 4.877 4.527 0.002 0.000 0.288 84 F C 2.194 177.989 175.800 -0.007 0.000 1.120 84 F CA 0.198 58.200 58.000 0.004 0.000 1.423 84 F CB -0.428 38.562 39.000 -0.016 0.000 1.127 84 F HN 0.413 nan 8.300 nan 0.000 0.588 85 G N -0.043 108.860 108.800 0.172 0.000 2.900 85 G HA2 -0.186 3.775 3.960 0.002 0.000 0.223 85 G HA3 -0.186 3.775 3.960 0.002 0.000 0.223 85 G C 0.801 175.748 174.900 0.079 0.000 1.293 85 G CA 0.195 45.352 45.100 0.094 0.000 0.792 85 G HN 0.807 nan 8.290 nan 0.000 0.527 86 G N -1.150 107.702 108.800 0.087 0.000 3.022 86 G HA2 0.782 4.743 3.960 0.002 0.000 0.284 86 G HA3 0.782 4.743 3.960 0.002 0.000 0.284 86 G C -1.834 173.105 174.900 0.065 0.000 1.375 86 G CA -0.062 45.069 45.100 0.052 0.000 0.902 86 G HN 1.131 nan 8.290 nan 0.000 0.538 87 L N -0.684 120.546 121.223 0.012 0.000 2.393 87 L HA 0.584 4.925 4.340 0.002 0.000 0.260 87 L C -0.104 176.682 176.870 -0.140 0.000 1.002 87 L CA -0.575 54.251 54.840 -0.024 0.000 0.818 87 L CB 2.325 44.427 42.059 0.072 0.000 1.369 87 L HN 0.629 nan 8.230 nan 0.000 0.412 88 D N 1.315 121.531 120.400 -0.308 0.000 2.615 88 D HA 0.086 4.727 4.640 0.002 0.000 0.259 88 D C -0.780 175.291 176.300 -0.383 0.000 0.999 88 D CA 1.032 54.722 54.000 -0.517 0.000 0.938 88 D CB 0.641 40.821 40.800 -1.032 0.000 1.121 88 D HN 0.264 nan 8.370 nan 0.000 0.487 89 Y N 0.460 120.752 120.300 -0.013 0.000 2.485 89 Y HA 0.525 5.077 4.550 0.003 0.000 0.345 89 Y C -0.241 175.680 175.900 0.035 0.000 0.998 89 Y CA -1.213 56.887 58.100 0.001 0.000 1.059 89 Y CB 1.920 40.371 38.460 -0.015 0.000 1.234 89 Y HN -0.192 nan 8.280 nan 0.000 0.461 90 L N 3.646 124.996 121.223 0.212 0.000 2.376 90 L HA 0.627 4.968 4.340 0.002 0.000 0.275 90 L C -1.597 175.356 176.870 0.139 0.000 0.987 90 L CA -0.796 54.141 54.840 0.162 0.000 0.828 90 L CB 1.542 43.694 42.059 0.155 0.000 1.249 90 L HN 0.509 nan 8.230 nan 0.000 0.409 91 V N 5.364 125.354 119.914 0.127 0.000 2.347 91 V HA 0.317 4.438 4.120 0.002 0.000 0.280 91 V C -0.085 176.087 176.094 0.130 0.000 1.021 91 V CA -0.638 61.725 62.300 0.105 0.000 0.847 91 V CB 1.228 33.093 31.823 0.070 0.000 0.990 91 V HN 0.652 nan 8.190 nan 0.000 0.444 92 H N 5.401 124.492 119.070 0.035 0.000 2.661 92 H HA 0.582 5.139 4.556 0.001 0.000 0.290 92 H C -0.102 175.242 175.328 0.026 0.000 1.082 92 H CA -0.254 55.812 56.048 0.031 0.000 1.234 92 H CB 1.538 31.311 29.762 0.019 0.000 1.387 92 H HN 0.667 nan 8.280 nan 0.000 0.476 93 A N 7.630 130.339 122.820 -0.185 0.000 2.855 93 A HA 0.296 4.617 4.320 0.002 0.000 0.301 93 A C -0.103 177.370 177.584 -0.185 0.000 1.076 93 A CA -0.467 51.501 52.037 -0.115 0.000 1.004 93 A CB -0.367 18.626 19.000 -0.011 0.000 1.152 93 A HN 0.591 nan 8.150 nan 0.000 0.531 94 I N 1.343 121.653 120.570 -0.433 0.000 2.321 94 I HA 0.592 4.763 4.170 0.002 0.000 0.291 94 I C 0.303 176.363 176.117 -0.095 0.000 0.998 94 I CA -0.189 60.950 61.300 -0.268 0.000 1.227 94 I CB 1.690 39.483 38.000 -0.345 0.000 1.368 94 I HN 0.337 nan 8.210 nan 0.000 0.466 95 A N 6.859 129.695 122.820 0.026 0.000 2.488 95 A HA 0.826 5.147 4.320 0.002 0.000 0.298 95 A C -1.530 176.172 177.584 0.198 0.000 1.044 95 A CA -0.383 51.712 52.037 0.098 0.000 0.693 95 A CB 1.488 20.541 19.000 0.088 0.000 1.272 95 A HN 0.580 nan 8.150 nan 0.000 0.402 96 F N 1.366 121.329 119.950 0.022 0.000 2.650 96 F HA 0.730 5.259 4.527 0.002 0.000 0.310 96 F C -0.668 175.145 175.800 0.022 0.000 1.112 96 F CA 0.212 58.225 58.000 0.020 0.000 0.986 96 F CB 1.672 40.681 39.000 0.016 0.000 1.285 96 F HN 1.230 nan 8.300 nan 0.000 0.440 97 A N 5.207 127.420 122.820 -1.012 0.000 2.549 97 A HA 0.840 5.161 4.320 0.002 0.000 0.297 97 A C -3.115 173.774 177.584 -1.157 0.000 1.061 97 A CA -1.834 49.658 52.037 -0.909 0.000 0.690 97 A CB 1.569 20.365 19.000 -0.339 0.000 1.287 97 A HN 0.437 nan 8.150 nan 0.000 0.402 98 P HA 0.122 nan 4.420 nan 0.000 0.266 98 P C 0.951 178.146 177.300 -0.175 0.000 1.195 98 P CA -0.190 62.744 63.100 -0.276 0.000 0.768 98 P CB 0.586 32.269 31.700 -0.027 0.000 0.838 99 R N 2.700 123.148 120.500 -0.087 0.000 2.103 99 R HA -0.252 4.089 4.340 0.002 0.000 0.242 99 R C 1.110 177.391 176.300 -0.033 0.000 1.142 99 R CA 1.983 58.050 56.100 -0.055 0.000 0.960 99 R CB -0.252 30.040 30.300 -0.014 0.000 0.858 99 R HN 0.378 nan 8.270 nan 0.000 0.439 100 E N 0.502 120.695 120.200 -0.011 0.000 2.106 100 E HA -0.098 4.253 4.350 0.002 0.000 0.192 100 E C 1.889 178.494 176.600 0.009 0.000 0.984 100 E CA 1.457 57.860 56.400 0.005 0.000 0.806 100 E CB -0.246 29.465 29.700 0.018 0.000 0.750 100 E HN 0.528 nan 8.360 nan 0.000 0.458 101 A N 0.366 123.188 122.820 0.004 0.000 2.015 101 A HA -0.130 4.191 4.320 0.002 0.000 0.219 101 A C 1.882 179.487 177.584 0.035 0.000 1.163 101 A CA 1.233 53.289 52.037 0.031 0.000 0.646 101 A CB -0.188 18.829 19.000 0.029 0.000 0.806 101 A HN 0.116 nan 8.150 nan 0.000 0.448 102 M N -0.086 119.508 119.600 -0.010 0.000 2.501 102 M HA 0.158 4.639 4.480 0.002 0.000 0.261 102 M C 0.099 176.396 176.300 -0.006 0.000 1.129 102 M CA 0.361 55.650 55.300 -0.017 0.000 1.126 102 M CB -0.669 31.887 32.600 -0.073 0.000 1.359 102 M HN 0.355 nan 8.290 nan 0.000 0.471 103 E N 0.691 120.889 120.200 -0.003 0.000 2.331 103 E HA 0.442 4.793 4.350 0.002 0.000 0.272 103 E C 0.799 177.412 176.600 0.022 0.000 1.036 103 E CA 0.144 56.547 56.400 0.005 0.000 0.864 103 E CB 0.826 30.527 29.700 0.001 0.000 1.035 103 E HN 0.360 nan 8.360 nan 0.000 0.408 104 G N 2.844 111.659 108.800 0.026 0.000 2.539 104 G HA2 -0.310 3.651 3.960 0.002 0.000 0.256 104 G HA3 -0.310 3.651 3.960 0.002 0.000 0.256 104 G C -0.501 174.434 174.900 0.058 0.000 1.233 104 G CA -0.483 44.638 45.100 0.036 0.000 0.936 104 G HN 0.549 nan 8.290 nan 0.000 0.571 105 R N -0.747 119.790 120.500 0.062 0.000 2.474 105 R HA 0.476 4.817 4.340 0.002 0.000 0.295 105 R C 0.898 177.275 176.300 0.128 0.000 0.980 105 R CA -0.409 55.748 56.100 0.093 0.000 0.934 105 R CB 1.187 31.527 30.300 0.068 0.000 1.101 105 R HN 0.575 nan 8.270 nan 0.000 0.469 106 Y N 2.629 122.967 120.300 0.063 0.000 2.151 106 Y HA -0.252 4.299 4.550 0.001 0.000 0.284 106 Y C 1.824 177.774 175.900 0.084 0.000 1.166 106 Y CA 1.671 59.824 58.100 0.088 0.000 1.163 106 Y CB -0.116 38.404 38.460 0.100 0.000 0.974 106 Y HN 0.685 nan 8.280 nan 0.000 0.511 107 I N -0.070 120.478 120.570 -0.037 0.000 2.423 107 I HA -0.275 3.896 4.170 0.002 0.000 0.254 107 I C 0.882 176.910 176.117 -0.147 0.000 1.151 107 I CA 1.820 63.042 61.300 -0.130 0.000 1.421 107 I CB -0.236 37.757 38.000 -0.012 0.000 1.079 107 I HN 0.174 nan 8.210 nan 0.000 0.431 108 D N 0.682 121.030 120.400 -0.086 0.000 2.325 108 D HA 0.060 4.701 4.640 0.002 0.000 0.225 108 D C 0.371 176.633 176.300 -0.063 0.000 1.096 108 D CA 0.219 54.183 54.000 -0.061 0.000 0.844 108 D CB -0.039 40.751 40.800 -0.017 0.000 0.925 108 D HN 0.238 nan 8.370 nan 0.000 0.513 109 T N 1.570 116.059 114.554 -0.109 0.000 2.888 109 T HA 0.134 4.485 4.350 0.002 0.000 0.301 109 T C 0.880 175.560 174.700 -0.034 0.000 1.001 109 T CA -0.123 61.954 62.100 -0.038 0.000 1.147 109 T CB 1.078 69.953 68.868 0.013 0.000 0.931 109 T HN -0.029 nan 8.240 nan 0.000 0.541 110 R N 1.822 122.334 120.500 0.020 0.000 2.490 110 R HA 0.298 4.639 4.340 0.002 0.000 0.278 110 R C 1.791 178.122 176.300 0.053 0.000 1.069 110 R CA -0.826 55.283 56.100 0.015 0.000 1.080 110 R CB 0.931 31.246 30.300 0.026 0.000 1.030 110 R HN 0.632 nan 8.270 nan 0.000 0.491 111 R N 1.336 121.843 120.500 0.012 0.000 2.097 111 R HA -0.227 4.114 4.340 0.002 0.000 0.236 111 R C 1.491 177.861 176.300 0.117 0.000 1.135 111 R CA 1.792 57.904 56.100 0.020 0.000 0.934 111 R CB 0.048 30.332 30.300 -0.027 0.000 0.846 111 R HN 0.551 nan 8.270 nan 0.000 0.431 112 Q N 0.397 120.253 119.800 0.094 0.000 2.224 112 Q HA -0.127 4.213 4.340 0.002 0.000 0.203 112 Q C 1.639 177.729 176.000 0.150 0.000 0.970 112 Q CA 1.250 57.121 55.803 0.114 0.000 0.865 112 Q CB -0.175 28.610 28.738 0.078 0.000 0.922 112 Q HN 0.468 nan 8.270 nan 0.000 0.445 113 D N -0.575 119.913 120.400 0.148 0.000 2.117 113 D HA -0.143 4.498 4.640 0.002 0.000 0.198 113 D C 1.569 177.987 176.300 0.196 0.000 0.982 113 D CA 0.611 54.700 54.000 0.148 0.000 0.828 113 D CB -0.329 40.536 40.800 0.110 0.000 0.967 113 D HN 0.332 nan 8.370 nan 0.000 0.464 114 W N 1.351 122.673 121.300 0.037 0.000 2.379 114 W HA -0.074 4.587 4.660 0.002 0.000 0.307 114 W C 2.091 178.651 176.519 0.069 0.000 1.200 114 W CA 0.949 58.326 57.345 0.054 0.000 1.297 114 W CB -0.284 29.195 29.460 0.032 0.000 1.140 114 W HN -0.113 nan 8.180 nan 0.000 0.507 115 L N 0.079 121.592 121.223 0.483 0.000 2.046 115 L HA -0.240 4.101 4.340 0.002 0.000 0.208 115 L C 2.437 179.398 176.870 0.151 0.000 1.077 115 L CA 1.014 56.047 54.840 0.322 0.000 0.747 115 L CB -1.146 41.076 42.059 0.272 0.000 0.896 115 L HN 0.119 nan 8.230 nan 0.000 0.432 116 L N 0.030 121.346 121.223 0.155 0.000 2.046 116 L HA -0.135 4.206 4.340 0.002 0.000 0.208 116 L C 2.641 179.611 176.870 0.167 0.000 1.077 116 L CA 1.937 56.875 54.840 0.164 0.000 0.747 116 L CB -0.753 41.434 42.059 0.215 0.000 0.896 116 L HN 0.153 nan 8.230 nan 0.000 0.432 117 A N -0.595 122.276 122.820 0.086 0.000 1.865 117 A HA -0.192 4.129 4.320 0.002 0.000 0.217 117 A C 2.188 179.750 177.584 -0.037 0.000 1.191 117 A CA 1.927 53.966 52.037 0.003 0.000 0.623 117 A CB -0.894 18.034 19.000 -0.120 0.000 0.826 117 A HN 0.402 nan 8.150 nan 0.000 0.444 118 L N -0.432 120.698 121.223 -0.154 0.000 2.046 118 L HA -0.180 4.161 4.340 0.002 0.000 0.208 118 L C 2.539 179.420 176.870 0.019 0.000 1.077 118 L CA 2.299 57.043 54.840 -0.160 0.000 0.747 118 L CB -1.304 40.553 42.059 -0.338 0.000 0.896 118 L HN 0.663 nan 8.230 nan 0.000 0.432 119 E N -0.351 119.892 120.200 0.073 0.000 2.051 119 E HA -0.187 4.164 4.350 0.002 0.000 0.192 119 E C 2.177 178.890 176.600 0.188 0.000 0.991 119 E CA 1.562 58.052 56.400 0.150 0.000 0.799 119 E CB 0.253 30.022 29.700 0.116 0.000 0.748 119 E HN 0.259 nan 8.360 nan 0.000 0.449 120 V N 0.175 120.186 119.914 0.161 0.000 2.346 120 V HA -0.139 3.982 4.120 0.002 0.000 0.244 120 V C 2.200 178.390 176.094 0.159 0.000 1.037 120 V CA 1.763 64.160 62.300 0.161 0.000 1.029 120 V CB -0.083 31.857 31.823 0.194 0.000 0.663 120 V HN 0.186 nan 8.190 nan 0.000 0.454 121 S N -0.568 115.215 115.700 0.138 0.000 2.496 121 S HA 0.253 4.724 4.470 0.002 0.000 0.224 121 S C 1.609 176.286 174.600 0.128 0.000 0.996 121 S CA 1.001 59.273 58.200 0.121 0.000 0.927 121 S CB 0.305 63.543 63.200 0.064 0.000 0.774 121 S HN 0.637 nan 8.310 nan 0.000 0.524 122 A N -0.446 122.435 122.820 0.102 0.000 1.852 122 A HA 0.326 4.647 4.320 0.002 0.000 0.205 122 A C 1.516 179.134 177.584 0.057 0.000 1.757 122 A CA -0.091 51.978 52.037 0.053 0.000 1.088 122 A CB -0.868 18.145 19.000 0.020 0.000 1.079 122 A HN 0.337 nan 8.150 nan 0.000 0.524 123 Y N 2.856 123.164 120.300 0.013 0.000 2.256 123 Y HA -0.227 4.324 4.550 0.001 0.000 0.288 123 Y C 2.728 178.645 175.900 0.028 0.000 1.155 123 Y CA 1.990 60.097 58.100 0.012 0.000 1.203 123 Y CB -0.258 38.214 38.460 0.020 0.000 0.980 123 Y HN 0.419 nan 8.280 nan 0.000 0.530 124 S N -0.184 115.508 115.700 -0.013 0.000 2.407 124 S HA -0.278 4.193 4.470 0.002 0.000 0.235 124 S C 1.972 176.514 174.600 -0.097 0.000 1.036 124 S CA 1.546 59.746 58.200 -0.000 0.000 1.013 124 S CB -1.172 62.156 63.200 0.212 0.000 0.820 124 S HN 0.463 nan 8.310 nan 0.000 0.476 125 L N 1.674 122.757 121.223 -0.234 0.000 2.056 125 L HA 0.066 4.407 4.340 0.002 0.000 0.207 125 L C 2.479 179.170 176.870 -0.297 0.000 1.078 125 L CA 1.357 55.944 54.840 -0.423 0.000 0.749 125 L CB -0.670 41.046 42.059 -0.572 0.000 0.901 125 L HN 0.260 nan 8.230 nan 0.000 0.433 126 V N -0.142 119.552 119.914 -0.367 0.000 2.358 126 V HA -0.222 3.899 4.120 0.002 0.000 0.246 126 V C 2.785 178.642 176.094 -0.395 0.000 1.047 126 V CA 1.452 63.538 62.300 -0.356 0.000 1.035 126 V CB -1.442 30.153 31.823 -0.380 0.000 0.658 126 V HN 0.559 nan 8.190 nan 0.000 0.452 127 A N 0.727 123.196 122.820 -0.585 0.000 1.908 127 A HA -0.173 4.148 4.320 0.002 0.000 0.218 127 A C 2.401 179.858 177.584 -0.212 0.000 1.181 127 A CA 2.480 54.297 52.037 -0.367 0.000 0.627 127 A CB -0.741 18.079 19.000 -0.300 0.000 0.818 127 A HN 0.663 nan 8.150 nan 0.000 0.445 128 V N -3.054 116.777 119.914 -0.139 0.000 2.649 128 V HA 0.176 4.297 4.120 0.002 0.000 0.248 128 V C 2.470 178.449 176.094 -0.191 0.000 1.054 128 V CA 1.429 63.695 62.300 -0.056 0.000 1.073 128 V CB -1.157 30.792 31.823 0.210 0.000 0.699 128 V HN 0.489 nan 8.190 nan 0.000 0.463 129 A N 0.748 123.474 122.820 -0.157 0.000 1.902 129 A HA -0.173 4.148 4.320 0.002 0.000 0.217 129 A C 2.508 179.976 177.584 -0.194 0.000 1.181 129 A CA 2.023 53.975 52.037 -0.142 0.000 0.623 129 A CB -0.721 18.208 19.000 -0.118 0.000 0.818 129 A HN 0.554 nan 8.150 nan 0.000 0.443 130 R N -0.537 119.835 120.500 -0.214 0.000 2.096 130 R HA -0.108 4.233 4.340 0.002 0.000 0.235 130 R C 2.318 178.449 176.300 -0.282 0.000 1.127 130 R CA 1.645 57.624 56.100 -0.201 0.000 0.968 130 R CB -0.168 30.035 30.300 -0.162 0.000 0.861 130 R HN 0.526 nan 8.270 nan 0.000 0.440 131 R N -0.736 119.478 120.500 -0.478 0.000 2.127 131 R HA 0.069 4.410 4.340 0.002 0.000 0.217 131 R C 2.174 177.989 176.300 -0.809 0.000 1.074 131 R CA 0.881 56.546 56.100 -0.724 0.000 0.991 131 R CB -0.019 29.621 30.300 -1.099 0.000 0.895 131 R HN 0.188 nan 8.270 nan 0.000 0.450 132 A N 1.221 123.616 122.820 -0.709 0.000 1.968 132 A HA -0.182 4.139 4.320 0.002 0.000 0.217 132 A C 1.969 179.481 177.584 -0.120 0.000 1.169 132 A CA 1.139 53.033 52.037 -0.239 0.000 0.638 132 A CB -0.335 18.657 19.000 -0.013 0.000 0.812 132 A HN 0.380 nan 8.150 nan 0.000 0.446 133 E N 0.209 120.321 120.200 -0.147 0.000 2.086 133 E HA -0.212 4.139 4.350 0.002 0.000 0.205 133 E C -0.630 175.929 176.600 -0.067 0.000 1.027 133 E CA 1.910 58.254 56.400 -0.093 0.000 0.830 133 E CB -0.646 28.994 29.700 -0.100 0.000 0.751 133 E HN 0.524 nan 8.360 nan 0.000 0.456 134 P HA -0.075 nan 4.420 nan 0.000 0.229 134 P C 1.125 178.411 177.300 -0.022 0.000 1.160 134 P CA 0.765 63.838 63.100 -0.045 0.000 0.777 134 P CB 0.097 31.769 31.700 -0.048 0.000 0.814 135 L N -1.146 120.071 121.223 -0.010 0.000 2.209 135 L HA 0.071 4.412 4.340 0.002 0.000 0.207 135 L C 1.487 178.363 176.870 0.009 0.000 1.094 135 L CA 0.642 55.495 54.840 0.022 0.000 0.790 135 L CB -1.153 40.952 42.059 0.078 0.000 0.932 135 L HN -0.118 nan 8.230 nan 0.000 0.447 136 L N 0.967 122.188 121.223 -0.003 0.000 2.410 136 L HA 0.108 4.449 4.340 0.002 0.000 0.273 136 L C 0.489 177.344 176.870 -0.026 0.000 1.144 136 L CA 0.159 54.991 54.840 -0.013 0.000 0.863 136 L CB 0.246 42.301 42.059 -0.007 0.000 1.140 136 L HN 0.160 nan 8.230 nan 0.000 0.463 137 R N 2.331 122.806 120.500 -0.041 0.000 2.500 137 R HA 0.178 4.519 4.340 0.002 0.000 0.275 137 R C 0.083 176.363 176.300 -0.033 0.000 1.051 137 R CA -0.953 55.122 56.100 -0.042 0.000 1.088 137 R CB 0.649 30.912 30.300 -0.062 0.000 1.063 137 R HN 0.466 nan 8.270 nan 0.000 0.511 138 E N 0.877 121.061 120.200 -0.027 0.000 2.568 138 E HA -0.142 4.209 4.350 0.002 0.000 0.262 138 E C 0.750 177.341 176.600 -0.014 0.000 0.961 138 E CA 1.697 58.085 56.400 -0.019 0.000 0.945 138 E CB 0.558 30.247 29.700 -0.018 0.000 0.924 138 E HN 0.824 nan 8.360 nan 0.000 0.467 139 G N 2.817 111.617 108.800 -0.002 0.000 2.195 139 G HA2 -0.251 3.710 3.960 0.002 0.000 0.246 139 G HA3 -0.251 3.710 3.960 0.002 0.000 0.246 139 G C 0.624 175.559 174.900 0.058 0.000 0.984 139 G CA 0.346 45.457 45.100 0.017 0.000 0.633 139 G HN 0.850 nan 8.290 nan 0.000 0.525 140 G N -0.403 108.422 108.800 0.042 0.000 2.621 140 G HA2 0.739 4.700 3.960 0.002 0.000 0.271 140 G HA3 0.739 4.700 3.960 0.002 0.000 0.271 140 G C 0.409 175.382 174.900 0.121 0.000 1.236 140 G CA 0.295 45.449 45.100 0.090 0.000 0.958 140 G HN 1.583 nan 8.290 nan 0.000 0.512 141 G N -1.719 107.191 108.800 0.185 0.000 2.576 141 G HA2 0.501 4.462 3.960 0.002 0.000 0.290 141 G HA3 0.501 4.462 3.960 0.002 0.000 0.290 141 G C -1.534 173.433 174.900 0.110 0.000 1.442 141 G CA -0.823 44.342 45.100 0.108 0.000 0.792 141 G HN 0.649 nan 8.290 nan 0.000 0.491 142 I N 0.290 120.892 120.570 0.053 0.000 2.465 142 I HA 0.619 4.790 4.170 0.002 0.000 0.291 142 I C -0.659 175.471 176.117 0.023 0.000 1.014 142 I CA -1.258 60.071 61.300 0.049 0.000 1.093 142 I CB 2.086 40.101 38.000 0.026 0.000 1.267 142 I HN 0.353 nan 8.210 nan 0.000 0.431 143 V N 5.116 125.051 119.914 0.035 0.000 2.656 143 V HA 0.671 4.792 4.120 0.002 0.000 0.307 143 V C -0.584 175.544 176.094 0.057 0.000 1.051 143 V CA 0.051 62.364 62.300 0.022 0.000 0.893 143 V CB 2.351 34.175 31.823 0.001 0.000 0.999 143 V HN 0.877 nan 8.190 nan 0.000 0.426 144 T N 5.688 120.268 114.554 0.044 0.000 2.887 144 T HA 0.717 5.068 4.350 0.002 0.000 0.292 144 T C -1.266 173.457 174.700 0.039 0.000 1.087 144 T CA -0.509 61.645 62.100 0.090 0.000 1.009 144 T CB 1.484 70.397 68.868 0.075 0.000 1.203 144 T HN 0.589 nan 8.240 nan 0.000 0.518 145 L N 1.688 122.937 121.223 0.044 0.000 2.334 145 L HA 0.780 5.121 4.340 0.002 0.000 0.273 145 L C 0.277 177.080 176.870 -0.112 0.000 1.013 145 L CA -0.610 54.219 54.840 -0.018 0.000 0.816 145 L CB 2.186 44.253 42.059 0.014 0.000 1.278 145 L HN 0.694 nan 8.230 nan 0.000 0.431 146 T N 0.072 114.518 114.554 -0.181 0.000 2.647 146 T HA 0.726 5.077 4.350 0.002 0.000 0.295 146 T C -2.007 172.510 174.700 -0.305 0.000 1.126 146 T CA -0.367 61.520 62.100 -0.356 0.000 1.040 146 T CB 1.413 70.136 68.868 -0.242 0.000 1.472 146 T HN 0.451 nan 8.240 nan 0.000 0.500 147 Y N -1.203 119.083 120.300 -0.023 0.000 2.624 147 Y HA 0.549 5.100 4.550 0.002 0.000 0.334 147 Y C 0.280 176.213 175.900 0.055 0.000 1.155 147 Y CA -1.515 56.585 58.100 0.000 0.000 1.046 147 Y CB -0.163 38.338 38.460 0.068 0.000 1.316 147 Y HN 0.556 nan 8.280 nan 0.000 0.457 148 Y N 1.919 122.338 120.300 0.199 0.000 2.228 148 Y HA -0.233 4.317 4.550 0.001 0.000 0.285 148 Y C 2.246 178.202 175.900 0.093 0.000 1.178 148 Y CA 2.204 60.431 58.100 0.211 0.000 1.202 148 Y CB -0.809 37.804 38.460 0.255 0.000 0.974 148 Y HN 0.894 nan 8.280 nan 0.000 0.527 149 A N -0.573 122.238 122.820 -0.015 0.000 2.024 149 A HA -0.233 4.088 4.320 0.002 0.000 0.220 149 A C 2.517 180.069 177.584 -0.053 0.000 1.164 149 A CA 2.048 53.977 52.037 -0.179 0.000 0.643 149 A CB -1.209 17.575 19.000 -0.361 0.000 0.806 149 A HN 0.608 nan 8.150 nan 0.000 0.451 150 S N -0.119 115.610 115.700 0.048 0.000 2.374 150 S HA -0.242 4.229 4.470 0.002 0.000 0.227 150 S C 1.587 176.185 174.600 -0.004 0.000 1.037 150 S CA 1.743 59.956 58.200 0.023 0.000 1.024 150 S CB -0.371 62.848 63.200 0.032 0.000 0.861 150 S HN 0.718 nan 8.310 nan 0.000 0.456 151 E N 0.183 120.376 120.200 -0.011 0.000 2.290 151 E HA 0.223 4.574 4.350 0.002 0.000 0.197 151 E C 0.003 176.521 176.600 -0.137 0.000 0.948 151 E CA 0.333 56.723 56.400 -0.016 0.000 0.895 151 E CB 0.351 30.123 29.700 0.120 0.000 0.865 151 E HN 0.267 nan 8.360 nan 0.000 0.486 152 K N 0.738 120.942 120.400 -0.326 0.000 2.443 152 K HA 0.374 4.695 4.320 0.002 0.000 0.251 152 K C -0.782 175.648 176.600 -0.283 0.000 0.972 152 K CA -0.916 55.154 56.287 -0.363 0.000 0.833 152 K CB 2.426 34.534 32.500 -0.654 0.000 1.317 152 K HN -0.196 nan 8.250 nan 0.000 0.441 153 V N 2.182 121.989 119.914 -0.177 0.000 2.415 153 V HA 0.112 4.233 4.120 0.002 0.000 0.267 153 V C -0.097 175.936 176.094 -0.102 0.000 1.042 153 V CA -0.518 61.714 62.300 -0.113 0.000 1.000 153 V CB 0.777 32.568 31.823 -0.054 0.000 1.015 153 V HN 0.328 nan 8.190 nan 0.000 0.478 154 V N 8.386 128.235 119.914 -0.108 0.000 2.313 154 V HA 0.307 4.428 4.120 0.002 0.000 0.278 154 V C -2.141 174.012 176.094 0.099 0.000 1.017 154 V CA -2.057 60.209 62.300 -0.057 0.000 0.823 154 V CB 1.422 33.072 31.823 -0.289 0.000 1.010 154 V HN 0.722 nan 8.190 nan 0.000 0.443 155 P HA -0.008 nan 4.420 nan 0.000 0.261 155 P C 0.431 177.827 177.300 0.160 0.000 1.165 155 P CA 0.506 63.672 63.100 0.110 0.000 0.759 155 P CB 0.073 31.821 31.700 0.081 0.000 0.772 156 K N 0.195 120.672 120.400 0.128 0.000 3.467 156 K HA -0.260 4.061 4.320 0.002 0.000 0.309 156 K C 0.569 177.206 176.600 0.062 0.000 1.350 156 K CA 0.812 57.150 56.287 0.086 0.000 0.934 156 K CB -2.254 30.270 32.500 0.039 0.000 1.312 156 K HN 0.441 nan 8.250 nan 0.000 0.461 157 Y N 0.919 121.221 120.300 0.002 0.000 2.420 157 Y HA -0.097 4.454 4.550 0.001 0.000 0.292 157 Y C 1.534 177.440 175.900 0.010 0.000 1.119 157 Y CA 0.751 58.847 58.100 -0.006 0.000 1.229 157 Y CB 0.166 38.609 38.460 -0.028 0.000 1.026 157 Y HN 0.197 nan 8.280 nan 0.000 0.554 158 N N -0.911 117.874 118.700 0.141 0.000 1.188 158 N HA -0.341 4.400 4.740 0.002 0.000 0.128 158 N C 1.095 176.645 175.510 0.067 0.000 0.759 158 N CA 1.610 54.743 53.050 0.137 0.000 0.905 158 N CB -1.385 37.231 38.487 0.214 0.000 1.156 158 N HN 0.153 nan 8.380 nan 0.000 0.553 159 V N 0.920 120.965 119.914 0.218 0.000 2.759 159 V HA -0.135 3.986 4.120 0.002 0.000 0.256 159 V C 2.214 178.306 176.094 -0.003 0.000 1.080 159 V CA 1.809 64.194 62.300 0.141 0.000 1.101 159 V CB -0.377 31.517 31.823 0.118 0.000 0.698 159 V HN 0.387 nan 8.190 nan 0.000 0.477 160 M N -0.110 119.524 119.600 0.057 0.000 2.159 160 M HA -0.071 4.410 4.480 0.002 0.000 0.263 160 M C 2.400 178.804 176.300 0.174 0.000 1.063 160 M CA 1.957 57.330 55.300 0.121 0.000 1.110 160 M CB -1.609 31.125 32.600 0.225 0.000 1.374 160 M HN 0.484 nan 8.290 nan 0.000 0.411 161 A N 0.220 123.145 122.820 0.174 0.000 1.908 161 A HA -0.158 4.163 4.320 0.002 0.000 0.218 161 A C 2.095 179.678 177.584 -0.003 0.000 1.181 161 A CA 1.530 53.632 52.037 0.108 0.000 0.627 161 A CB -0.675 18.339 19.000 0.023 0.000 0.818 161 A HN 0.362 nan 8.150 nan 0.000 0.445 162 I N 0.001 120.531 120.570 -0.066 0.000 2.286 162 I HA -0.135 4.036 4.170 0.002 0.000 0.245 162 I C 2.846 178.914 176.117 -0.082 0.000 1.104 162 I CA 1.078 62.338 61.300 -0.066 0.000 1.397 162 I CB -0.720 37.266 38.000 -0.024 0.000 1.072 162 I HN 0.295 nan 8.210 nan 0.000 0.417 163 A N 0.126 122.877 122.820 -0.116 0.000 1.902 163 A HA -0.188 4.133 4.320 0.002 0.000 0.217 163 A C 2.259 179.803 177.584 -0.065 0.000 1.181 163 A CA 1.469 53.438 52.037 -0.113 0.000 0.623 163 A CB -0.398 18.542 19.000 -0.099 0.000 0.818 163 A HN 0.187 nan 8.150 nan 0.000 0.443 164 K N 0.023 120.387 120.400 -0.061 0.000 2.148 164 K HA 0.021 4.342 4.320 0.002 0.000 0.204 164 K C 2.193 178.760 176.600 -0.054 0.000 1.050 164 K CA 1.263 57.492 56.287 -0.096 0.000 0.942 164 K CB -0.889 31.505 32.500 -0.175 0.000 0.724 164 K HN 0.460 nan 8.250 nan 0.000 0.446 165 A N 1.448 124.253 122.820 -0.025 0.000 1.902 165 A HA -0.084 4.237 4.320 0.002 0.000 0.217 165 A C 2.421 180.009 177.584 0.007 0.000 1.181 165 A CA 2.061 54.099 52.037 0.001 0.000 0.623 165 A CB -0.632 18.376 19.000 0.013 0.000 0.818 165 A HN 0.278 nan 8.150 nan 0.000 0.443 166 A N -0.552 122.266 122.820 -0.002 0.000 1.908 166 A HA -0.063 4.258 4.320 0.002 0.000 0.218 166 A C 2.146 179.729 177.584 -0.001 0.000 1.181 166 A CA 1.775 53.815 52.037 0.004 0.000 0.627 166 A CB -0.610 18.383 19.000 -0.011 0.000 0.818 166 A HN 0.670 nan 8.150 nan 0.000 0.445 167 L N 0.008 121.218 121.223 -0.021 0.000 2.056 167 L HA -0.135 4.206 4.340 0.002 0.000 0.207 167 L C 2.205 179.059 176.870 -0.027 0.000 1.078 167 L CA 2.384 57.202 54.840 -0.036 0.000 0.749 167 L CB -0.576 41.455 42.059 -0.047 0.000 0.901 167 L HN 0.519 nan 8.230 nan 0.000 0.433 168 E N -0.534 119.656 120.200 -0.017 0.000 2.072 168 E HA -0.192 4.159 4.350 0.002 0.000 0.191 168 E C 2.173 178.795 176.600 0.037 0.000 0.985 168 E CA 1.045 57.444 56.400 -0.001 0.000 0.801 168 E CB -0.307 29.395 29.700 0.003 0.000 0.750 168 E HN 0.647 nan 8.360 nan 0.000 0.452 169 A N 0.952 123.806 122.820 0.056 0.000 1.933 169 A HA -0.174 4.147 4.320 0.002 0.000 0.218 169 A C 2.325 180.000 177.584 0.153 0.000 1.175 169 A CA 1.526 53.631 52.037 0.112 0.000 0.628 169 A CB -0.394 18.666 19.000 0.100 0.000 0.814 169 A HN 0.105 nan 8.150 nan 0.000 0.444 170 S N -0.405 115.343 115.700 0.079 0.000 2.368 170 S HA -0.140 4.331 4.470 0.002 0.000 0.225 170 S C 1.884 176.528 174.600 0.074 0.000 1.030 170 S CA 1.394 59.633 58.200 0.065 0.000 0.999 170 S CB -0.499 62.696 63.200 -0.008 0.000 0.844 170 S HN 0.348 nan 8.310 nan 0.000 0.459 171 V N 2.096 122.031 119.914 0.034 0.000 2.332 171 V HA -0.236 3.885 4.120 0.002 0.000 0.248 171 V C 2.464 178.590 176.094 0.053 0.000 1.055 171 V CA 1.778 64.091 62.300 0.021 0.000 1.038 171 V CB -0.621 31.202 31.823 -0.001 0.000 0.651 171 V HN 0.404 nan 8.190 nan 0.000 0.450 172 R N -1.524 119.023 120.500 0.079 0.000 2.066 172 R HA -0.141 4.200 4.340 0.002 0.000 0.232 172 R C 2.321 178.650 176.300 0.048 0.000 1.131 172 R CA 1.851 57.980 56.100 0.048 0.000 0.955 172 R CB -0.484 29.831 30.300 0.025 0.000 0.851 172 R HN 0.501 nan 8.270 nan 0.000 0.432 173 Y N 1.076 121.416 120.300 0.067 0.000 2.242 173 Y HA -0.141 4.410 4.550 0.001 0.000 0.291 173 Y C 2.218 178.190 175.900 0.120 0.000 1.137 173 Y CA 1.153 59.329 58.100 0.127 0.000 1.181 173 Y CB -0.108 38.410 38.460 0.097 0.000 0.989 173 Y HN -0.013 nan 8.280 nan 0.000 0.527 174 L N -1.232 120.099 121.223 0.178 0.000 2.141 174 L HA -0.199 4.142 4.340 0.002 0.000 0.209 174 L C 2.653 179.546 176.870 0.038 0.000 1.094 174 L CA 0.888 55.771 54.840 0.072 0.000 0.763 174 L CB -0.828 41.243 42.059 0.021 0.000 0.908 174 L HN 0.203 nan 8.230 nan 0.000 0.437 175 A N -0.233 122.617 122.820 0.050 0.000 1.902 175 A HA -0.291 4.030 4.320 0.002 0.000 0.217 175 A C 2.225 179.843 177.584 0.055 0.000 1.181 175 A CA 1.676 53.734 52.037 0.035 0.000 0.623 175 A CB -0.873 18.146 19.000 0.031 0.000 0.818 175 A HN 0.490 nan 8.150 nan 0.000 0.443 176 Y N 1.024 121.292 120.300 -0.055 0.000 2.145 176 Y HA -0.184 4.367 4.550 0.002 0.000 0.286 176 Y C 2.058 177.938 175.900 -0.033 0.000 1.145 176 Y CA 2.201 60.260 58.100 -0.068 0.000 1.148 176 Y CB -0.474 37.901 38.460 -0.140 0.000 0.981 176 Y HN 0.492 nan 8.280 nan 0.000 0.507 177 E N -0.242 119.798 120.200 -0.266 0.000 2.158 177 E HA -0.050 4.301 4.350 0.002 0.000 0.191 177 E C 2.067 178.547 176.600 -0.200 0.000 0.982 177 E CA 1.067 57.256 56.400 -0.352 0.000 0.823 177 E CB -0.056 29.532 29.700 -0.187 0.000 0.766 177 E HN 0.474 nan 8.360 nan 0.000 0.468 178 L N -0.026 121.130 121.223 -0.112 0.000 2.477 178 L HA 0.129 4.470 4.340 0.002 0.000 0.220 178 L C 2.397 179.228 176.870 -0.064 0.000 1.106 178 L CA 0.310 55.104 54.840 -0.077 0.000 0.851 178 L CB -0.199 41.831 42.059 -0.049 0.000 0.994 178 L HN 0.181 nan 8.230 nan 0.000 0.462 179 G N 1.671 110.435 108.800 -0.060 0.000 2.469 179 G HA2 -0.206 3.755 3.960 0.002 0.000 0.219 179 G HA3 -0.206 3.755 3.960 0.002 0.000 0.219 179 G C -0.705 174.172 174.900 -0.038 0.000 1.150 179 G CA 0.694 45.773 45.100 -0.034 0.000 0.763 179 G HN 0.317 nan 8.290 nan 0.000 0.561 180 P HA 0.043 nan 4.420 nan 0.000 0.225 180 P C 1.282 178.557 177.300 -0.041 0.000 1.148 180 P CA 0.967 64.038 63.100 -0.048 0.000 0.779 180 P CB 0.079 31.738 31.700 -0.069 0.000 0.780 181 K N -1.604 118.769 120.400 -0.045 0.000 2.444 181 K HA 0.280 4.601 4.320 0.002 0.000 0.193 181 K C 1.160 177.743 176.600 -0.028 0.000 1.024 181 K CA 0.591 56.856 56.287 -0.037 0.000 1.077 181 K CB -0.386 32.089 32.500 -0.042 0.000 0.833 181 K HN 0.053 nan 8.250 nan 0.000 0.517 182 G N 0.804 109.590 108.800 -0.024 0.000 2.149 182 G HA2 -0.210 3.751 3.960 0.002 0.000 0.235 182 G HA3 -0.210 3.751 3.960 0.002 0.000 0.235 182 G C -0.222 174.670 174.900 -0.013 0.000 1.018 182 G CA -0.153 44.937 45.100 -0.017 0.000 0.728 182 G HN 0.111 nan 8.290 nan 0.000 0.508 183 V N 0.514 120.419 119.914 -0.015 0.000 2.555 183 V HA 0.695 4.816 4.120 0.002 0.000 0.302 183 V C 0.598 176.688 176.094 -0.007 0.000 1.038 183 V CA -0.862 61.435 62.300 -0.006 0.000 0.887 183 V CB 1.706 33.523 31.823 -0.010 0.000 0.991 183 V HN 0.413 nan 8.190 nan 0.000 0.434 184 R N 2.682 123.182 120.500 0.000 0.000 2.732 184 R HA 0.871 5.212 4.340 0.002 0.000 0.278 184 R C -1.591 174.706 176.300 -0.004 0.000 0.976 184 R CA -0.767 55.329 56.100 -0.007 0.000 0.963 184 R CB 2.304 32.592 30.300 -0.020 0.000 1.150 184 R HN 0.483 nan 8.270 nan 0.000 0.478 185 V N 2.314 122.225 119.914 -0.006 0.000 2.623 185 V HA 0.452 4.573 4.120 0.002 0.000 0.304 185 V C -0.702 175.388 176.094 -0.006 0.000 1.054 185 V CA -0.960 61.336 62.300 -0.005 0.000 0.882 185 V CB 1.895 33.716 31.823 -0.005 0.000 1.002 185 V HN 0.790 nan 8.190 nan 0.000 0.424 186 N N 1.801 120.495 118.700 -0.009 0.000 2.494 186 N HA 0.829 5.570 4.740 0.002 0.000 0.270 186 N C -0.905 174.598 175.510 -0.011 0.000 1.285 186 N CA -0.414 52.632 53.050 -0.007 0.000 0.812 186 N CB 2.765 41.248 38.487 -0.006 0.000 1.557 186 N HN 0.841 nan 8.380 nan 0.000 0.487 187 A N 0.772 123.582 122.820 -0.017 0.000 2.374 187 A HA 0.792 5.113 4.320 0.002 0.000 0.317 187 A C -0.724 176.831 177.584 -0.050 0.000 1.094 187 A CA -0.561 51.455 52.037 -0.035 0.000 0.765 187 A CB 0.850 19.818 19.000 -0.054 0.000 1.268 187 A HN 0.578 nan 8.150 nan 0.000 0.438 188 I N 1.356 121.892 120.570 -0.058 0.000 2.378 188 I HA 0.318 4.489 4.170 0.002 0.000 0.291 188 I C 0.316 176.348 176.117 -0.141 0.000 0.992 188 I CA -0.292 60.964 61.300 -0.074 0.000 1.154 188 I CB 2.046 40.034 38.000 -0.020 0.000 1.315 188 I HN 0.533 nan 8.210 nan 0.000 0.448 189 S N 5.796 121.329 115.700 -0.278 0.000 2.434 189 S HA 0.676 5.147 4.470 0.002 0.000 0.318 189 S C -0.179 174.292 174.600 -0.217 0.000 1.062 189 S CA -0.518 57.443 58.200 -0.399 0.000 1.116 189 S CB 0.338 62.918 63.200 -1.033 0.000 0.977 189 S HN 0.653 nan 8.310 nan 0.000 0.480 190 A N 4.105 126.916 122.820 -0.016 0.000 2.306 190 A HA 0.781 5.102 4.320 0.002 0.000 0.314 190 A C 0.847 178.513 177.584 0.136 0.000 1.164 190 A CA -0.341 51.740 52.037 0.075 0.000 0.822 190 A CB 0.475 19.546 19.000 0.118 0.000 1.130 190 A HN 0.926 nan 8.150 nan 0.000 0.496 191 G N 1.142 110.013 108.800 0.118 0.000 2.684 191 G HA2 0.464 4.424 3.960 0.002 0.000 0.255 191 G HA3 0.464 4.424 3.960 0.002 0.000 0.255 191 G C -2.401 172.582 174.900 0.137 0.000 1.219 191 G CA -1.002 44.158 45.100 0.101 0.000 0.901 191 G HN 0.591 nan 8.290 nan 0.000 0.548 192 P HA 0.214 nan 4.420 nan 0.000 0.267 192 P C -0.621 176.916 177.300 0.396 0.000 1.205 192 P CA -0.010 63.202 63.100 0.187 0.000 0.765 192 P CB 1.165 32.713 31.700 -0.254 0.000 0.828 193 V N 5.054 125.313 119.914 0.575 0.000 2.789 193 V HA 0.315 4.436 4.120 0.002 0.000 0.311 193 V C 0.681 177.004 176.094 0.382 0.000 1.073 193 V CA -0.948 61.617 62.300 0.441 0.000 0.921 193 V CB 2.295 34.272 31.823 0.257 0.000 1.009 193 V HN 0.380 nan 8.190 nan 0.000 0.426 194 R N 3.362 124.003 120.500 0.234 0.000 2.605 194 R HA 0.235 4.576 4.340 0.002 0.000 0.271 194 R C 0.363 176.621 176.300 -0.069 0.000 1.418 194 R CA 0.037 56.122 56.100 -0.025 0.000 1.102 194 R CB -0.334 29.931 30.300 -0.057 0.000 1.131 194 R HN 0.985 nan 8.270 nan 0.000 0.554 195 T N -3.541 110.921 114.554 -0.154 0.000 2.905 195 T HA 0.286 4.637 4.350 0.002 0.000 0.283 195 T C 1.514 176.105 174.700 -0.182 0.000 1.031 195 T CA -0.563 61.467 62.100 -0.116 0.000 1.002 195 T CB 1.344 70.183 68.868 -0.049 0.000 1.200 195 T HN 0.093 nan 8.240 nan 0.000 0.560 196 V N -0.983 118.858 119.914 -0.121 0.000 2.488 196 V HA 0.182 4.303 4.120 0.002 0.000 0.246 196 V C 2.935 178.954 176.094 -0.124 0.000 1.046 196 V CA 1.440 63.669 62.300 -0.118 0.000 1.053 196 V CB -1.926 29.853 31.823 -0.074 0.000 0.679 196 V HN 1.031 nan 8.190 nan 0.000 0.458 197 A N 1.100 123.865 122.820 -0.092 0.000 1.940 197 A HA -0.018 4.303 4.320 0.002 0.000 0.219 197 A C 2.486 179.972 177.584 -0.164 0.000 1.176 197 A CA 2.442 54.437 52.037 -0.070 0.000 0.631 197 A CB -1.116 17.887 19.000 0.004 0.000 0.814 197 A HN 0.987 nan 8.150 nan 0.000 0.446 198 A N -0.261 122.371 122.820 -0.313 0.000 2.024 198 A HA -0.177 4.144 4.320 0.002 0.000 0.220 198 A C 2.150 179.386 177.584 -0.579 0.000 1.164 198 A CA 1.503 53.144 52.037 -0.660 0.000 0.643 198 A CB -0.467 17.658 19.000 -1.458 0.000 0.806 198 A HN 0.581 nan 8.150 nan 0.000 0.451 199 R N -0.170 120.098 120.500 -0.385 0.000 2.189 199 R HA -0.017 4.324 4.340 0.002 0.000 0.223 199 R C 1.410 177.609 176.300 -0.168 0.000 1.092 199 R CA 1.253 57.204 56.100 -0.248 0.000 0.989 199 R CB -0.157 30.036 30.300 -0.180 0.000 0.876 199 R HN 0.439 nan 8.270 nan 0.000 0.457 200 S N 0.293 115.897 115.700 -0.159 0.000 2.605 200 S HA 0.213 4.684 4.470 0.002 0.000 0.217 200 S C 0.381 174.890 174.600 -0.151 0.000 0.958 200 S CA 0.166 58.292 58.200 -0.122 0.000 0.919 200 S CB 0.251 63.398 63.200 -0.089 0.000 0.780 200 S HN 0.135 nan 8.310 nan 0.000 0.507 201 I N 2.325 122.778 120.570 -0.195 0.000 2.390 201 I HA 0.260 4.431 4.170 0.002 0.000 0.283 201 I C -2.089 173.915 176.117 -0.188 0.000 1.016 201 I CA -2.327 58.812 61.300 -0.269 0.000 1.151 201 I CB 2.059 39.782 38.000 -0.461 0.000 1.293 201 I HN -0.123 nan 8.210 nan 0.000 0.458 202 P HA -0.097 nan 4.420 nan 0.000 0.220 202 P C 1.552 178.829 177.300 -0.039 0.000 1.148 202 P CA 0.808 63.868 63.100 -0.067 0.000 0.803 202 P CB 0.307 31.980 31.700 -0.044 0.000 0.782 203 G N -1.410 107.330 108.800 -0.100 0.000 2.572 203 G HA2 -0.216 3.745 3.960 0.002 0.000 0.216 203 G HA3 -0.216 3.745 3.960 0.002 0.000 0.216 203 G C 1.261 176.210 174.900 0.082 0.000 1.133 203 G CA -0.167 44.939 45.100 0.010 0.000 0.791 203 G HN 0.193 nan 8.290 nan 0.000 0.538 204 F N 1.710 121.572 119.950 -0.147 0.000 2.091 204 F HA -0.170 4.358 4.527 0.002 0.000 0.299 204 F C 2.735 178.563 175.800 0.046 0.000 1.103 204 F CA 2.212 60.190 58.000 -0.037 0.000 1.228 204 F CB -0.301 38.627 39.000 -0.121 0.000 0.984 204 F HN 0.148 nan 8.300 nan 0.000 0.477 205 T N -0.565 114.081 114.554 0.154 0.000 2.812 205 T HA -0.147 4.204 4.350 0.002 0.000 0.264 205 T C 1.985 176.697 174.700 0.019 0.000 1.042 205 T CA 1.655 63.819 62.100 0.107 0.000 1.140 205 T CB -0.240 68.715 68.868 0.146 0.000 0.870 205 T HN 0.307 nan 8.240 nan 0.000 0.445 206 K N 0.031 120.441 120.400 0.015 0.000 2.288 206 K HA 0.046 4.367 4.320 0.002 0.000 0.201 206 K C 2.092 178.664 176.600 -0.047 0.000 1.048 206 K CA 0.987 57.277 56.287 0.004 0.000 0.956 206 K CB -0.164 32.349 32.500 0.021 0.000 0.746 206 K HN 0.284 nan 8.250 nan 0.000 0.461 207 M N -0.120 119.424 119.600 -0.093 0.000 2.175 207 M HA -0.147 4.334 4.480 0.002 0.000 0.264 207 M C 1.725 177.855 176.300 -0.283 0.000 1.063 207 M CA 1.532 56.717 55.300 -0.192 0.000 1.119 207 M CB -0.431 32.068 32.600 -0.169 0.000 1.377 207 M HN 0.124 nan 8.290 nan 0.000 0.415 208 Y N 1.101 121.129 120.300 -0.453 0.000 2.114 208 Y HA -0.304 4.247 4.550 0.002 0.000 0.282 208 Y C 1.902 177.678 175.900 -0.207 0.000 1.165 208 Y CA 2.488 60.355 58.100 -0.389 0.000 1.148 208 Y CB -0.409 37.816 38.460 -0.393 0.000 0.972 208 Y HN 0.341 nan 8.280 nan 0.000 0.504 209 D N -0.626 119.754 120.400 -0.034 0.000 2.117 209 D HA -0.161 4.480 4.640 0.002 0.000 0.198 209 D C 2.272 178.513 176.300 -0.098 0.000 0.982 209 D CA 1.214 55.190 54.000 -0.041 0.000 0.828 209 D CB -0.381 40.429 40.800 0.016 0.000 0.967 209 D HN 0.338 nan 8.370 nan 0.000 0.464 210 R N 0.804 121.235 120.500 -0.114 0.000 2.081 210 R HA -0.107 4.234 4.340 0.002 0.000 0.235 210 R C 2.221 178.438 176.300 -0.138 0.000 1.131 210 R CA 0.926 56.969 56.100 -0.095 0.000 0.960 210 R CB -0.180 30.067 30.300 -0.088 0.000 0.856 210 R HN -0.019 nan 8.270 nan 0.000 0.436 211 V N 0.945 120.674 119.914 -0.308 0.000 2.295 211 V HA -0.232 3.889 4.120 0.002 0.000 0.246 211 V C 2.462 178.464 176.094 -0.153 0.000 1.049 211 V CA 1.961 64.088 62.300 -0.288 0.000 1.024 211 V CB -0.782 30.793 31.823 -0.414 0.000 0.648 211 V HN 0.563 nan 8.190 nan 0.000 0.447 212 A N -0.650 122.036 122.820 -0.223 0.000 1.940 212 A HA -0.317 4.004 4.320 0.002 0.000 0.219 212 A C 2.159 179.698 177.584 -0.075 0.000 1.176 212 A CA 2.303 54.244 52.037 -0.160 0.000 0.631 212 A CB -0.491 18.392 19.000 -0.195 0.000 0.814 212 A HN 0.571 nan 8.150 nan 0.000 0.446 213 Q N -0.797 118.969 119.800 -0.055 0.000 2.269 213 Q HA -0.053 4.288 4.340 0.002 0.000 0.201 213 Q C 1.709 177.713 176.000 0.007 0.000 0.946 213 Q CA 2.038 57.831 55.803 -0.018 0.000 0.877 213 Q CB 0.003 28.735 28.738 -0.010 0.000 0.963 213 Q HN 0.726 nan 8.270 nan 0.000 0.472 214 T N -4.546 110.028 114.554 0.034 0.000 2.993 214 T HA 0.531 4.881 4.350 0.002 0.000 0.260 214 T C 0.545 175.293 174.700 0.081 0.000 0.939 214 T CA 0.067 62.207 62.100 0.067 0.000 0.886 214 T CB -0.012 68.927 68.868 0.118 0.000 1.209 214 T HN 0.176 nan 8.240 nan 0.000 0.518 215 A N 2.740 125.627 122.820 0.111 0.000 2.425 215 A HA 0.573 4.894 4.320 0.002 0.000 0.242 215 A C -1.009 176.587 177.584 0.020 0.000 1.077 215 A CA -1.151 50.944 52.037 0.097 0.000 0.781 215 A CB 0.092 19.158 19.000 0.110 0.000 1.020 215 A HN 0.153 nan 8.150 nan 0.000 0.494 216 P HA -0.163 nan 4.420 nan 0.000 0.216 216 P C 1.032 178.324 177.300 -0.012 0.000 1.154 216 P CA 1.344 64.432 63.100 -0.020 0.000 0.865 216 P CB -0.009 31.671 31.700 -0.034 0.000 0.789 217 L N -2.111 119.109 121.223 -0.006 0.000 2.554 217 L HA 0.129 4.470 4.340 0.002 0.000 0.226 217 L C 0.630 177.493 176.870 -0.013 0.000 1.137 217 L CA 0.131 54.965 54.840 -0.008 0.000 0.863 217 L CB -0.585 41.471 42.059 -0.005 0.000 0.985 217 L HN -0.060 nan 8.230 nan 0.000 0.451 218 R N 1.133 121.625 120.500 -0.013 0.000 3.422 218 R HA -0.192 4.149 4.340 0.002 0.000 0.267 218 R C -0.254 176.024 176.300 -0.037 0.000 1.074 218 R CA 0.640 56.728 56.100 -0.021 0.000 0.718 218 R CB -1.755 28.536 30.300 -0.015 0.000 1.157 218 R HN 0.602 nan 8.270 nan 0.000 0.440 219 R N -1.617 118.851 120.500 -0.053 0.000 2.728 219 R HA 0.355 4.696 4.340 0.002 0.000 0.274 219 R C -1.288 174.945 176.300 -0.112 0.000 1.032 219 R CA -1.166 54.887 56.100 -0.077 0.000 0.866 219 R CB 0.809 31.084 30.300 -0.041 0.000 1.263 219 R HN -0.091 nan 8.270 nan 0.000 0.475 220 N N 0.675 119.273 118.700 -0.170 0.000 2.493 220 N HA 0.320 5.061 4.740 0.002 0.000 0.275 220 N C 0.163 175.645 175.510 -0.047 0.000 1.186 220 N CA -0.380 52.560 53.050 -0.184 0.000 0.978 220 N CB 1.081 39.326 38.487 -0.403 0.000 1.184 220 N HN 0.511 nan 8.380 nan 0.000 0.487 221 I N -1.817 118.752 120.570 -0.002 0.000 3.079 221 I HA 0.358 4.529 4.170 0.002 0.000 0.295 221 I C 0.909 177.075 176.117 0.083 0.000 1.094 221 I CA -0.525 60.801 61.300 0.043 0.000 1.295 221 I CB 0.644 38.678 38.000 0.056 0.000 1.443 221 I HN 0.404 nan 8.210 nan 0.000 0.607 222 T N -0.144 114.458 114.554 0.080 0.000 2.940 222 T HA 0.309 4.660 4.350 0.002 0.000 0.288 222 T C 0.603 175.360 174.700 0.095 0.000 1.033 222 T CA -0.240 61.916 62.100 0.093 0.000 1.033 222 T CB 1.652 70.564 68.868 0.073 0.000 1.079 222 T HN 0.903 nan 8.240 nan 0.000 0.496 223 Q N 0.443 120.305 119.800 0.102 0.000 2.226 223 Q HA -0.179 4.162 4.340 0.002 0.000 0.204 223 Q C 1.253 177.306 176.000 0.089 0.000 0.975 223 Q CA 1.722 57.586 55.803 0.102 0.000 0.866 223 Q CB -0.382 28.423 28.738 0.111 0.000 0.915 223 Q HN 0.757 nan 8.270 nan 0.000 0.440 224 E N 1.468 121.715 120.200 0.079 0.000 2.153 224 E HA -0.149 4.202 4.350 0.002 0.000 0.194 224 E C 1.670 178.301 176.600 0.052 0.000 0.988 224 E CA 1.456 57.895 56.400 0.065 0.000 0.811 224 E CB 0.004 29.738 29.700 0.057 0.000 0.746 224 E HN 0.557 nan 8.360 nan 0.000 0.466 225 E N -0.121 120.110 120.200 0.052 0.000 2.110 225 E HA -0.135 4.216 4.350 0.002 0.000 0.193 225 E C 1.963 178.589 176.600 0.043 0.000 0.988 225 E CA 1.143 57.567 56.400 0.041 0.000 0.804 225 E CB 0.067 29.791 29.700 0.041 0.000 0.745 225 E HN 0.087 nan 8.360 nan 0.000 0.458 226 V N 0.582 120.530 119.914 0.056 0.000 2.358 226 V HA -0.164 3.957 4.120 0.002 0.000 0.246 226 V C 2.327 178.450 176.094 0.049 0.000 1.047 226 V CA 1.878 64.212 62.300 0.056 0.000 1.035 226 V CB -0.895 30.971 31.823 0.072 0.000 0.658 226 V HN 0.396 nan 8.190 nan 0.000 0.452 227 G N 0.276 109.106 108.800 0.050 0.000 2.418 227 G HA2 -0.266 3.695 3.960 0.002 0.000 0.217 227 G HA3 -0.266 3.695 3.960 0.002 0.000 0.217 227 G C 1.449 176.367 174.900 0.030 0.000 1.158 227 G CA 0.894 46.015 45.100 0.036 0.000 0.771 227 G HN 0.501 nan 8.290 nan 0.000 0.545 228 N N 0.244 118.964 118.700 0.034 0.000 2.120 228 N HA -0.092 4.649 4.740 0.002 0.000 0.188 228 N C 2.059 177.606 175.510 0.062 0.000 1.024 228 N CA 0.969 54.041 53.050 0.037 0.000 0.852 228 N CB -0.445 38.055 38.487 0.022 0.000 1.003 228 N HN 0.282 nan 8.380 nan 0.000 0.424 229 L N 1.021 122.278 121.223 0.058 0.000 2.056 229 L HA 0.041 4.382 4.340 0.002 0.000 0.207 229 L C 2.075 179.014 176.870 0.115 0.000 1.078 229 L CA 1.790 56.687 54.840 0.095 0.000 0.749 229 L CB -1.197 40.899 42.059 0.061 0.000 0.901 229 L HN 0.141 nan 8.230 nan 0.000 0.433 230 G N -0.313 108.520 108.800 0.056 0.000 2.440 230 G HA2 -0.299 3.662 3.960 0.002 0.000 0.218 230 G HA3 -0.299 3.662 3.960 0.002 0.000 0.218 230 G C 1.582 176.466 174.900 -0.026 0.000 1.154 230 G CA 1.030 46.139 45.100 0.015 0.000 0.767 230 G HN 0.431 nan 8.290 nan 0.000 0.552 231 L N -0.134 121.084 121.223 -0.010 0.000 2.017 231 L HA 0.075 4.416 4.340 0.002 0.000 0.208 231 L C 2.458 179.307 176.870 -0.035 0.000 1.073 231 L CA 1.860 56.669 54.840 -0.051 0.000 0.745 231 L CB -0.883 41.169 42.059 -0.012 0.000 0.894 231 L HN 0.230 nan 8.230 nan 0.000 0.432 232 F N -0.339 119.564 119.950 -0.077 0.000 2.065 232 F HA -0.261 4.268 4.527 0.002 0.000 0.298 232 F C 2.071 177.824 175.800 -0.078 0.000 1.112 232 F CA 1.784 59.745 58.000 -0.064 0.000 1.212 232 F CB -0.416 38.562 39.000 -0.037 0.000 0.975 232 F HN 0.044 nan 8.300 nan 0.000 0.476 233 L N 0.227 121.359 121.223 -0.150 0.000 2.131 233 L HA -0.193 4.148 4.340 0.002 0.000 0.210 233 L C 2.427 179.116 176.870 -0.302 0.000 1.092 233 L CA 1.527 56.205 54.840 -0.270 0.000 0.759 233 L CB -1.546 40.478 42.059 -0.058 0.000 0.903 233 L HN 0.336 nan 8.230 nan 0.000 0.435 234 L N -0.702 120.334 121.223 -0.312 0.000 2.240 234 L HA -0.047 4.294 4.340 0.002 0.000 0.211 234 L C 1.676 178.256 176.870 -0.484 0.000 1.106 234 L CA 0.060 54.621 54.840 -0.465 0.000 0.793 234 L CB -0.305 41.317 42.059 -0.728 0.000 0.927 234 L HN 0.287 nan 8.230 nan 0.000 0.446 235 S N -0.389 115.079 115.700 -0.387 0.000 2.589 235 S HA 0.122 4.593 4.470 0.002 0.000 0.265 235 S C -1.650 172.831 174.600 -0.198 0.000 1.342 235 S CA -1.024 57.025 58.200 -0.252 0.000 1.005 235 S CB 0.510 63.604 63.200 -0.177 0.000 0.909 235 S HN -0.104 nan 8.310 nan 0.000 0.555 236 P HA 0.041 nan 4.420 nan 0.000 0.225 236 P C 1.197 178.433 177.300 -0.107 0.000 1.148 236 P CA 0.696 63.752 63.100 -0.073 0.000 0.779 236 P CB -0.126 31.561 31.700 -0.022 0.000 0.780 237 L N -1.096 120.045 121.223 -0.137 0.000 2.131 237 L HA -0.117 4.224 4.340 0.002 0.000 0.210 237 L C 1.882 178.600 176.870 -0.253 0.000 1.092 237 L CA 1.301 56.077 54.840 -0.107 0.000 0.759 237 L CB -0.859 41.222 42.059 0.035 0.000 0.903 237 L HN -0.042 nan 8.230 nan 0.000 0.435 238 A N -0.697 121.805 122.820 -0.530 0.000 2.532 238 A HA 0.119 4.440 4.320 0.002 0.000 0.273 238 A C 1.957 179.394 177.584 -0.244 0.000 1.342 238 A CA 0.406 52.103 52.037 -0.566 0.000 0.929 238 A CB -0.359 18.085 19.000 -0.925 0.000 1.051 238 A HN 0.394 nan 8.150 nan 0.000 0.521 239 S N -1.329 114.282 115.700 -0.149 0.000 2.469 239 S HA -0.025 4.446 4.470 0.002 0.000 0.238 239 S C 1.504 176.074 174.600 -0.050 0.000 0.998 239 S CA 1.178 59.328 58.200 -0.083 0.000 0.957 239 S CB -0.279 62.890 63.200 -0.052 0.000 0.764 239 S HN 0.648 nan 8.310 nan 0.000 0.514 240 G N 0.457 109.234 108.800 -0.039 0.000 3.126 240 G HA2 0.434 4.394 3.960 0.002 0.000 0.224 240 G HA3 0.434 4.394 3.960 0.002 0.000 0.224 240 G C 0.210 175.105 174.900 -0.008 0.000 1.142 240 G CA -0.435 44.657 45.100 -0.014 0.000 0.759 240 G HN 0.532 nan 8.290 nan 0.000 0.550 241 I N 1.232 121.787 120.570 -0.025 0.000 2.330 241 I HA 0.449 4.620 4.170 0.002 0.000 0.289 241 I C -0.351 175.756 176.117 -0.017 0.000 1.001 241 I CA -0.275 61.020 61.300 -0.008 0.000 1.193 241 I CB 2.050 40.050 38.000 0.001 0.000 1.345 241 I HN -0.124 nan 8.210 nan 0.000 0.461 242 T N 3.253 117.807 114.554 -0.001 0.000 2.889 242 T HA 0.538 4.889 4.350 0.002 0.000 0.315 242 T C 0.445 175.150 174.700 0.009 0.000 1.291 242 T CA 0.367 62.467 62.100 -0.000 0.000 1.028 242 T CB 1.583 70.450 68.868 -0.002 0.000 1.235 242 T HN 0.946 nan 8.240 nan 0.000 0.491 243 G N 2.215 111.020 108.800 0.009 0.000 2.155 243 G HA2 -0.165 3.796 3.960 0.002 0.000 0.257 243 G HA3 -0.165 3.796 3.960 0.002 0.000 0.257 243 G C -0.018 174.893 174.900 0.018 0.000 0.983 243 G CA 0.452 45.560 45.100 0.013 0.000 0.676 243 G HN 0.694 nan 8.290 nan 0.000 0.528 244 E N -0.603 119.610 120.200 0.021 0.000 2.283 244 E HA 0.580 4.931 4.350 0.002 0.000 0.267 244 E C -0.025 176.589 176.600 0.024 0.000 1.045 244 E CA -0.566 55.853 56.400 0.033 0.000 0.884 244 E CB 1.920 31.647 29.700 0.045 0.000 1.106 244 E HN 0.162 nan 8.360 nan 0.000 0.408 245 V N 2.713 122.647 119.914 0.034 0.000 2.304 245 V HA 0.197 4.318 4.120 0.002 0.000 0.278 245 V C -0.243 175.863 176.094 0.019 0.000 1.018 245 V CA -0.714 61.583 62.300 -0.006 0.000 0.814 245 V CB 1.491 33.308 31.823 -0.010 0.000 1.021 245 V HN 0.315 nan 8.190 nan 0.000 0.440 246 V N 5.606 125.513 119.914 -0.011 0.000 2.370 246 V HA 0.412 4.533 4.120 0.002 0.000 0.279 246 V C -0.518 175.564 176.094 -0.021 0.000 1.029 246 V CA -0.712 61.616 62.300 0.047 0.000 0.870 246 V CB 1.185 33.048 31.823 0.066 0.000 0.984 246 V HN 0.692 nan 8.190 nan 0.000 0.451 247 Y N 3.120 123.370 120.300 -0.083 0.000 2.304 247 Y HA 0.483 5.035 4.550 0.002 0.000 0.328 247 Y C 0.314 176.171 175.900 -0.071 0.000 1.123 247 Y CA -0.122 57.885 58.100 -0.155 0.000 1.218 247 Y CB 1.772 39.954 38.460 -0.463 0.000 1.207 247 Y HN 0.388 nan 8.280 nan 0.000 0.495 248 V N 5.172 125.129 119.914 0.073 0.000 2.380 248 V HA 0.328 4.449 4.120 0.002 0.000 0.272 248 V C -1.075 175.069 176.094 0.082 0.000 1.011 248 V CA -0.336 62.006 62.300 0.070 0.000 0.826 248 V CB 0.623 32.472 31.823 0.044 0.000 1.040 248 V HN 0.948 nan 8.190 nan 0.000 0.441 249 D N 4.539 125.000 120.400 0.103 0.000 2.783 249 D HA 0.262 4.903 4.640 0.002 0.000 0.306 249 D C 0.645 177.004 176.300 0.098 0.000 1.633 249 D CA 0.333 54.398 54.000 0.108 0.000 0.796 249 D CB 0.340 41.236 40.800 0.160 0.000 1.230 249 D HN 1.180 nan 8.370 nan 0.000 0.441 250 A N 0.043 122.904 122.820 0.069 0.000 2.829 250 A HA 0.073 4.394 4.320 0.002 0.000 0.267 250 A C 1.863 179.480 177.584 0.055 0.000 1.370 250 A CA 1.558 53.623 52.037 0.046 0.000 0.900 250 A CB -2.139 16.874 19.000 0.022 0.000 1.044 250 A HN 1.702 nan 8.150 nan 0.000 0.691 251 G N -3.358 105.491 108.800 0.082 0.000 2.162 251 G HA2 -0.368 3.593 3.960 0.002 0.000 0.260 251 G HA3 -0.368 3.593 3.960 0.002 0.000 0.260 251 G C 0.729 175.631 174.900 0.002 0.000 0.976 251 G CA 1.441 46.567 45.100 0.043 0.000 0.655 251 G HN 1.981 nan 8.290 nan 0.000 0.533 252 Y N 1.548 121.828 120.300 -0.034 0.000 2.151 252 Y HA -0.253 4.298 4.550 0.002 0.000 0.284 252 Y C 2.609 178.401 175.900 -0.180 0.000 1.166 252 Y CA 2.797 60.846 58.100 -0.085 0.000 1.163 252 Y CB -0.517 37.904 38.460 -0.065 0.000 0.974 252 Y HN 0.745 nan 8.280 nan 0.000 0.511 253 H N -0.709 118.041 119.070 -0.533 0.000 2.545 253 H HA -0.059 4.498 4.556 0.002 0.000 0.282 253 H C 1.870 176.834 175.328 -0.607 0.000 1.020 253 H CA 1.311 56.783 56.048 -0.961 0.000 1.243 253 H CB -0.887 28.069 29.762 -1.343 0.000 1.377 253 H HN 0.560 nan 8.280 nan 0.000 0.581 254 I N -2.035 118.001 120.570 -0.889 0.000 3.251 254 I HA 0.096 4.267 4.170 0.002 0.000 0.277 254 I C 0.142 176.020 176.117 -0.399 0.000 1.268 254 I CA -0.087 60.824 61.300 -0.649 0.000 1.449 254 I CB -0.032 37.657 38.000 -0.517 0.000 1.083 254 I HN 0.067 nan 8.210 nan 0.000 0.464 255 M N 1.859 121.204 119.600 -0.425 0.000 2.250 255 M HA 0.316 4.797 4.480 0.002 0.000 0.344 255 M C 1.168 177.321 176.300 -0.246 0.000 1.150 255 M CA 0.007 55.117 55.300 -0.317 0.000 1.147 255 M CB 0.846 33.234 32.600 -0.352 0.000 1.498 255 M HN 0.184 nan 8.290 nan 0.000 0.461 256 G N 2.188 110.895 108.800 -0.155 0.000 2.763 256 G HA2 0.389 4.349 3.960 0.002 0.000 0.205 256 G HA3 0.389 4.349 3.960 0.002 0.000 0.205 256 G C 0.256 175.118 174.900 -0.064 0.000 1.137 256 G CA 0.178 45.220 45.100 -0.097 0.000 0.839 256 G HN 0.596 nan 8.290 nan 0.000 0.596 257 M N 0.000 119.567 119.600 -0.056 0.000 2.572 257 M HA 0.000 4.481 4.480 0.002 0.000 0.227 257 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 257 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 257 M HN 0.000 nan 8.290 nan 0.000 0.411