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 1wzd_1_B DATA FIRST_RESID 7 DATA SEQUENCE GLAVELKQST AQAHEKAEHS TFMSDLLKGR LGVAEFTRLQ EQAWLFYTAL DATA SEQUENCE EQAVDAVRAS GFAESLLDPA LNRAEVLARD LDKLNGSSEW RSRITASPAV DATA SEQUENCE IDYVNRLEEI RDNVDGPALV AHHYVRYLGD LSGGQVIARM MQRHYGVDPE DATA SEQUENCE ALGFYHFEGI AKLKVYKDEY REKLNNLELS DEQREHLLKE ATDAFVFNHQ DATA SEQUENCE VFADLGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 7 G C 0.000 174.900 174.900 -0.001 0.000 0.946 7 G CA 0.000 45.101 45.100 0.001 0.000 0.502 8 L N 0.836 122.055 121.223 -0.008 0.000 2.046 8 L HA 0.197 4.540 4.340 0.004 0.000 0.208 8 L C 3.029 179.882 176.870 -0.028 0.000 1.077 8 L CA 3.370 58.199 54.840 -0.019 0.000 0.747 8 L CB -0.761 41.283 42.059 -0.025 0.000 0.896 8 L HN 0.892 nan 8.230 nan 0.000 0.432 9 A N -1.131 121.682 122.820 -0.012 0.000 1.908 9 A HA -0.173 4.150 4.320 0.004 0.000 0.218 9 A C 2.266 179.861 177.584 0.018 0.000 1.181 9 A CA 2.166 54.205 52.037 0.004 0.000 0.627 9 A CB -1.132 17.904 19.000 0.059 0.000 0.818 9 A HN 0.310 nan 8.150 nan 0.000 0.445 10 V N -0.194 119.735 119.914 0.024 0.000 2.307 10 V HA -0.259 3.863 4.120 0.004 0.000 0.245 10 V C 2.529 178.636 176.094 0.022 0.000 1.045 10 V CA 2.334 64.652 62.300 0.031 0.000 1.024 10 V CB -0.721 31.118 31.823 0.027 0.000 0.651 10 V HN 0.791 nan 8.190 nan 0.000 0.449 11 E N -0.146 120.059 120.200 0.007 0.000 2.110 11 E HA -0.259 4.094 4.350 0.004 0.000 0.193 11 E C 2.124 178.723 176.600 -0.001 0.000 0.988 11 E CA 1.307 57.710 56.400 0.004 0.000 0.804 11 E CB -0.142 29.558 29.700 0.000 0.000 0.745 11 E HN 0.423 nan 8.360 nan 0.000 0.458 12 L N 1.628 122.833 121.223 -0.031 0.000 2.017 12 L HA -0.183 4.160 4.340 0.004 0.000 0.208 12 L C 2.271 179.151 176.870 0.018 0.000 1.073 12 L CA 2.080 56.879 54.840 -0.068 0.000 0.745 12 L CB -0.572 41.342 42.059 -0.241 0.000 0.894 12 L HN 0.022 nan 8.230 nan 0.000 0.432 13 K N -1.067 119.371 120.400 0.063 0.000 2.026 13 K HA -0.226 4.097 4.320 0.004 0.000 0.208 13 K C 2.108 178.765 176.600 0.095 0.000 1.048 13 K CA 1.898 58.275 56.287 0.151 0.000 0.929 13 K CB -0.138 32.454 32.500 0.154 0.000 0.713 13 K HN 0.518 nan 8.250 nan 0.000 0.439 14 Q N -0.255 119.578 119.800 0.054 0.000 2.046 14 Q HA -0.127 4.216 4.340 0.004 0.000 0.200 14 Q C 2.255 178.272 176.000 0.028 0.000 0.975 14 Q CA 1.668 57.490 55.803 0.032 0.000 0.836 14 Q CB -0.086 28.666 28.738 0.023 0.000 0.896 14 Q HN 0.266 nan 8.270 nan 0.000 0.428 15 S N 0.098 115.817 115.700 0.032 0.000 2.399 15 S HA -0.124 4.349 4.470 0.004 0.000 0.231 15 S C 1.921 176.546 174.600 0.042 0.000 1.022 15 S CA 1.656 59.874 58.200 0.030 0.000 0.983 15 S CB -0.212 63.003 63.200 0.026 0.000 0.803 15 S HN 0.612 nan 8.310 nan 0.000 0.480 16 T N -1.298 113.300 114.554 0.072 0.000 3.107 16 T HA 0.515 4.867 4.350 0.004 0.000 0.249 16 T C 1.654 176.329 174.700 -0.042 0.000 1.096 16 T CA 0.603 62.752 62.100 0.082 0.000 1.012 16 T CB 0.020 69.052 68.868 0.273 0.000 0.977 16 T HN 0.333 nan 8.240 nan 0.000 0.527 17 A N 2.148 124.954 122.820 -0.022 0.000 1.892 17 A HA -0.187 4.136 4.320 0.004 0.000 0.218 17 A C 2.465 179.987 177.584 -0.104 0.000 1.188 17 A CA 1.736 53.733 52.037 -0.066 0.000 0.631 17 A CB -0.804 18.172 19.000 -0.040 0.000 0.822 17 A HN 0.587 nan 8.150 nan 0.000 0.447 18 Q N -1.008 118.755 119.800 -0.063 0.000 2.050 18 Q HA -0.099 4.244 4.340 0.004 0.000 0.202 18 Q C 2.492 178.457 176.000 -0.059 0.000 0.980 18 Q CA 1.411 57.184 55.803 -0.051 0.000 0.840 18 Q CB -0.368 28.358 28.738 -0.019 0.000 0.898 18 Q HN 0.688 nan 8.270 nan 0.000 0.424 19 A N 0.179 122.967 122.820 -0.054 0.000 1.933 19 A HA -0.250 4.072 4.320 0.004 0.000 0.218 19 A C 1.740 179.240 177.584 -0.141 0.000 1.175 19 A CA 1.737 53.759 52.037 -0.025 0.000 0.628 19 A CB -0.878 18.152 19.000 0.049 0.000 0.814 19 A HN 0.518 nan 8.150 nan 0.000 0.444 20 H N -0.989 117.711 119.070 -0.616 0.000 2.293 20 H HA -0.156 4.403 4.556 0.005 0.000 0.300 20 H C 2.232 177.269 175.328 -0.485 0.000 1.082 20 H CA 1.513 56.959 56.048 -1.003 0.000 1.308 20 H CB 0.009 29.052 29.762 -1.198 0.000 1.375 20 H HN 0.640 nan 8.280 nan 0.000 0.495 21 E N 0.243 120.271 120.200 -0.288 0.000 2.085 21 E HA -0.239 4.113 4.350 0.004 0.000 0.194 21 E C 2.556 178.984 176.600 -0.287 0.000 0.994 21 E CA 1.673 57.851 56.400 -0.371 0.000 0.801 21 E CB -0.048 29.510 29.700 -0.236 0.000 0.743 21 E HN 0.515 nan 8.360 nan 0.000 0.453 22 K N 0.515 120.837 120.400 -0.130 0.000 2.057 22 K HA -0.036 4.287 4.320 0.004 0.000 0.207 22 K C 2.100 178.481 176.600 -0.366 0.000 1.049 22 K CA 1.541 57.775 56.287 -0.087 0.000 0.931 22 K CB -1.115 31.457 32.500 0.120 0.000 0.714 22 K HN 0.322 nan 8.250 nan 0.000 0.440 23 A N 0.735 123.431 122.820 -0.207 0.000 1.898 23 A HA -0.147 4.176 4.320 0.004 0.000 0.216 23 A C 2.222 179.854 177.584 0.080 0.000 1.181 23 A CA 1.891 53.871 52.037 -0.096 0.000 0.620 23 A CB -0.368 18.759 19.000 0.212 0.000 0.819 23 A HN 0.709 nan 8.150 nan 0.000 0.442 24 E N -0.897 119.315 120.200 0.020 0.000 2.150 24 E HA -0.188 4.165 4.350 0.004 0.000 0.193 24 E C 0.968 177.570 176.600 0.005 0.000 0.985 24 E CA 0.981 57.387 56.400 0.010 0.000 0.814 24 E CB -0.135 29.460 29.700 -0.176 0.000 0.752 24 E HN 0.876 nan 8.360 nan 0.000 0.466 25 H N -0.330 118.708 119.070 -0.054 0.000 2.505 25 H HA 0.128 4.686 4.556 0.004 0.000 0.289 25 H C 0.145 175.435 175.328 -0.064 0.000 1.052 25 H CA -0.365 55.645 56.048 -0.063 0.000 1.156 25 H CB 0.424 30.155 29.762 -0.052 0.000 1.507 25 H HN 0.025 nan 8.280 nan 0.000 0.548 26 S N 0.160 115.869 115.700 0.014 0.000 2.558 26 S HA -0.086 4.386 4.470 0.004 0.000 0.291 26 S C 1.491 176.141 174.600 0.083 0.000 1.306 26 S CA -0.010 58.233 58.200 0.073 0.000 1.056 26 S CB 1.322 64.640 63.200 0.197 0.000 0.836 26 S HN 0.242 nan 8.310 nan 0.000 0.504 27 T N 2.826 117.461 114.554 0.135 0.000 2.720 27 T HA -0.138 4.214 4.350 0.004 0.000 0.268 27 T C 1.133 175.884 174.700 0.085 0.000 1.037 27 T CA 1.899 64.057 62.100 0.097 0.000 1.144 27 T CB -0.634 68.303 68.868 0.116 0.000 0.864 27 T HN 0.697 nan 8.240 nan 0.000 0.444 28 F N 1.222 121.183 119.950 0.018 0.000 2.075 28 F HA -0.103 4.429 4.527 0.008 0.000 0.297 28 F C 2.282 178.021 175.800 -0.102 0.000 1.113 28 F CA 1.336 59.336 58.000 0.000 0.000 1.218 28 F CB -0.324 38.724 39.000 0.080 0.000 0.984 28 F HN -0.001 nan 8.300 nan 0.000 0.472 29 M N 0.008 119.483 119.600 -0.208 0.000 2.175 29 M HA -0.122 4.361 4.480 0.004 0.000 0.264 29 M C 2.581 178.729 176.300 -0.252 0.000 1.063 29 M CA 1.759 56.805 55.300 -0.424 0.000 1.119 29 M CB -0.950 31.163 32.600 -0.810 0.000 1.377 29 M HN 0.278 nan 8.290 nan 0.000 0.415 30 S N -0.109 115.499 115.700 -0.153 0.000 2.356 30 S HA -0.174 4.299 4.470 0.004 0.000 0.223 30 S C 1.656 176.187 174.600 -0.116 0.000 1.032 30 S CA 1.878 60.022 58.200 -0.094 0.000 1.005 30 S CB -0.435 62.732 63.200 -0.055 0.000 0.867 30 S HN 0.500 nan 8.310 nan 0.000 0.449 31 D N 0.893 121.208 120.400 -0.141 0.000 2.117 31 D HA -0.065 4.578 4.640 0.004 0.000 0.197 31 D C 1.891 178.096 176.300 -0.158 0.000 0.987 31 D CA 0.828 54.743 54.000 -0.142 0.000 0.829 31 D CB -0.544 40.175 40.800 -0.135 0.000 0.961 31 D HN 0.343 nan 8.370 nan 0.000 0.460 32 L N 0.382 121.443 121.223 -0.271 0.000 2.017 32 L HA -0.081 4.261 4.340 0.004 0.000 0.208 32 L C 2.162 179.048 176.870 0.027 0.000 1.073 32 L CA 1.384 56.128 54.840 -0.161 0.000 0.745 32 L CB -0.506 41.345 42.059 -0.347 0.000 0.894 32 L HN 0.024 nan 8.230 nan 0.000 0.432 33 L N -0.331 120.869 121.223 -0.040 0.000 2.201 33 L HA -0.170 4.173 4.340 0.004 0.000 0.212 33 L C 2.341 179.238 176.870 0.045 0.000 1.105 33 L CA 1.444 56.292 54.840 0.013 0.000 0.775 33 L CB -0.382 41.670 42.059 -0.012 0.000 0.913 33 L HN 0.410 nan 8.230 nan 0.000 0.440 34 K N -0.798 119.561 120.400 -0.069 0.000 2.404 34 K HA 0.182 4.504 4.320 0.004 0.000 0.194 34 K C 1.049 177.311 176.600 -0.562 0.000 1.023 34 K CA 0.760 56.951 56.287 -0.161 0.000 1.094 34 K CB 0.572 33.003 32.500 -0.115 0.000 0.841 34 K HN 0.135 nan 8.250 nan 0.000 0.523 35 G N 1.993 110.448 108.800 -0.576 0.000 2.148 35 G HA2 -0.234 3.729 3.960 0.004 0.000 0.203 35 G HA3 -0.234 3.729 3.960 0.004 0.000 0.203 35 G C 0.698 175.525 174.900 -0.121 0.000 0.993 35 G CA 0.059 44.728 45.100 -0.718 0.000 0.661 35 G HN 0.344 nan 8.290 nan 0.000 0.518 36 R N -0.622 119.847 120.500 -0.053 0.000 2.240 36 R HA 0.381 4.724 4.340 0.004 0.000 0.203 36 R C 1.850 178.154 176.300 0.008 0.000 1.011 36 R CA 0.657 56.743 56.100 -0.023 0.000 1.007 36 R CB 0.022 30.288 30.300 -0.056 0.000 0.911 36 R HN 0.482 nan 8.270 nan 0.000 0.468 37 L N -1.742 119.497 121.223 0.027 0.000 2.644 37 L HA 0.555 4.898 4.340 0.004 0.000 0.187 37 L C 0.861 177.502 176.870 -0.381 0.000 1.767 37 L CA -0.469 54.288 54.840 -0.138 0.000 3.065 37 L CB 0.121 42.052 42.059 -0.213 0.000 2.923 37 L HN 0.148 nan 8.230 nan 0.000 0.799 38 G N -1.461 106.855 108.800 -0.807 0.000 2.430 38 G HA2 0.265 4.228 3.960 0.004 0.000 0.300 38 G HA3 0.265 4.228 3.960 0.004 0.000 0.300 38 G C -0.390 174.058 174.900 -0.754 0.000 1.330 38 G CA 0.077 44.549 45.100 -1.048 0.000 0.813 38 G HN 0.136 nan 8.290 nan 0.000 0.487 39 V N 0.736 120.411 119.914 -0.397 0.000 2.490 39 V HA 0.058 4.181 4.120 0.004 0.000 0.250 39 V C 2.892 179.000 176.094 0.024 0.000 1.061 39 V CA 3.433 65.699 62.300 -0.057 0.000 1.064 39 V CB -0.693 31.155 31.823 0.042 0.000 0.670 39 V HN 1.326 nan 8.190 nan 0.000 0.461 40 A N -0.250 122.549 122.820 -0.035 0.000 1.883 40 A HA -0.257 4.066 4.320 0.004 0.000 0.217 40 A C 1.976 179.584 177.584 0.041 0.000 1.186 40 A CA 2.147 54.185 52.037 0.002 0.000 0.624 40 A CB -0.652 18.345 19.000 -0.006 0.000 0.822 40 A HN 0.626 nan 8.150 nan 0.000 0.444 41 E N -1.094 119.137 120.200 0.052 0.000 2.077 41 E HA -0.122 4.231 4.350 0.004 0.000 0.193 41 E C 1.633 178.402 176.600 0.281 0.000 0.989 41 E CA 1.218 57.736 56.400 0.197 0.000 0.800 41 E CB -0.409 29.387 29.700 0.160 0.000 0.746 41 E HN 0.656 nan 8.360 nan 0.000 0.452 42 F N 1.289 121.264 119.950 0.042 0.000 2.126 42 F HA -0.220 4.311 4.527 0.007 0.000 0.299 42 F C 1.984 177.822 175.800 0.064 0.000 1.096 42 F CA 1.672 59.725 58.000 0.089 0.000 1.255 42 F CB -0.612 38.420 39.000 0.053 0.000 0.997 42 F HN -0.066 nan 8.300 nan 0.000 0.479 43 T N 1.256 115.731 114.554 -0.132 0.000 2.777 43 T HA -0.127 4.225 4.350 0.004 0.000 0.266 43 T C 2.055 176.616 174.700 -0.231 0.000 1.040 43 T CA 1.141 63.075 62.100 -0.277 0.000 1.141 43 T CB -0.176 68.618 68.868 -0.124 0.000 0.868 43 T HN 0.139 nan 8.240 nan 0.000 0.444 44 R N 0.960 121.411 120.500 -0.081 0.000 2.091 44 R HA -0.006 4.336 4.340 0.004 0.000 0.238 44 R C 2.402 178.661 176.300 -0.068 0.000 1.136 44 R CA 0.887 56.958 56.100 -0.048 0.000 0.959 44 R CB -1.382 28.930 30.300 0.021 0.000 0.856 44 R HN 0.345 nan 8.270 nan 0.000 0.437 45 L N 1.743 122.961 121.223 -0.009 0.000 1.989 45 L HA -0.193 4.150 4.340 0.004 0.000 0.211 45 L C 2.140 178.915 176.870 -0.159 0.000 1.071 45 L CA 1.895 56.752 54.840 0.029 0.000 0.749 45 L CB -0.558 41.660 42.059 0.264 0.000 0.890 45 L HN 0.067 nan 8.230 nan 0.000 0.431 46 Q N -0.114 119.446 119.800 -0.399 0.000 2.167 46 Q HA -0.192 4.150 4.340 0.004 0.000 0.202 46 Q C 2.149 177.891 176.000 -0.429 0.000 0.970 46 Q CA 1.670 57.144 55.803 -0.548 0.000 0.855 46 Q CB -0.230 28.030 28.738 -0.795 0.000 0.911 46 Q HN 0.701 nan 8.270 nan 0.000 0.438 47 E N 0.254 120.249 120.200 -0.341 0.000 2.051 47 E HA -0.177 4.175 4.350 0.004 0.000 0.192 47 E C 2.087 178.636 176.600 -0.085 0.000 0.991 47 E CA 0.788 57.049 56.400 -0.232 0.000 0.799 47 E CB 0.109 29.715 29.700 -0.156 0.000 0.748 47 E HN 0.254 nan 8.360 nan 0.000 0.449 48 Q N 0.124 119.870 119.800 -0.089 0.000 2.084 48 Q HA -0.123 4.219 4.340 0.004 0.000 0.202 48 Q C 2.220 178.028 176.000 -0.319 0.000 0.978 48 Q CA 1.418 57.196 55.803 -0.042 0.000 0.844 48 Q CB -0.444 28.337 28.738 0.072 0.000 0.898 48 Q HN 0.272 nan 8.270 nan 0.000 0.426 49 A N -0.128 122.370 122.820 -0.537 0.000 1.933 49 A HA -0.190 4.133 4.320 0.004 0.000 0.218 49 A C 1.892 179.048 177.584 -0.713 0.000 1.175 49 A CA 1.332 52.668 52.037 -1.168 0.000 0.628 49 A CB -1.066 17.547 19.000 -0.645 0.000 0.814 49 A HN 0.548 nan 8.150 nan 0.000 0.444 50 W N 0.676 121.673 121.300 -0.504 0.000 2.363 50 W HA -0.146 4.513 4.660 -0.002 0.000 0.296 50 W C 1.717 178.130 176.519 -0.177 0.000 1.212 50 W CA 1.857 59.031 57.345 -0.285 0.000 1.260 50 W CB -0.251 29.052 29.460 -0.261 0.000 1.131 50 W HN 0.271 nan 8.180 nan 0.000 0.530 51 L N -0.011 121.144 121.223 -0.113 0.000 2.017 51 L HA -0.216 4.126 4.340 0.004 0.000 0.208 51 L C 2.589 179.293 176.870 -0.277 0.000 1.073 51 L CA 1.970 56.696 54.840 -0.191 0.000 0.745 51 L CB -1.417 40.651 42.059 0.014 0.000 0.894 51 L HN 0.151 nan 8.230 nan 0.000 0.432 52 F N -2.337 117.464 119.950 -0.248 0.000 2.293 52 F HA -0.068 4.458 4.527 -0.000 0.000 0.297 52 F C 2.196 177.699 175.800 -0.495 0.000 1.089 52 F CA 0.370 58.082 58.000 -0.480 0.000 1.377 52 F CB -1.325 37.213 39.000 -0.769 0.000 1.051 52 F HN -0.120 nan 8.300 nan 0.000 0.511 53 Y N 1.642 121.726 120.300 -0.361 0.000 2.224 53 Y HA -0.159 4.393 4.550 0.003 0.000 0.289 53 Y C 2.669 178.414 175.900 -0.258 0.000 1.146 53 Y CA 2.080 60.052 58.100 -0.214 0.000 1.182 53 Y CB -0.953 37.404 38.460 -0.173 0.000 0.983 53 Y HN 0.119 nan 8.280 nan 0.000 0.524 54 T N -0.292 114.066 114.554 -0.326 0.000 2.684 54 T HA -0.261 4.091 4.350 0.004 0.000 0.267 54 T C 2.205 176.760 174.700 -0.241 0.000 1.036 54 T CA 1.452 63.317 62.100 -0.390 0.000 1.148 54 T CB -0.640 67.792 68.868 -0.726 0.000 0.863 54 T HN 0.451 nan 8.240 nan 0.000 0.436 55 A N 1.239 123.907 122.820 -0.253 0.000 1.902 55 A HA -0.009 4.313 4.320 0.004 0.000 0.217 55 A C 2.251 179.724 177.584 -0.185 0.000 1.181 55 A CA 1.371 53.280 52.037 -0.213 0.000 0.623 55 A CB -0.866 17.983 19.000 -0.251 0.000 0.818 55 A HN 0.410 nan 8.150 nan 0.000 0.443 56 L N 0.244 121.339 121.223 -0.214 0.000 2.012 56 L HA -0.194 4.149 4.340 0.004 0.000 0.210 56 L C 2.087 178.958 176.870 0.002 0.000 1.073 56 L CA 2.633 57.382 54.840 -0.151 0.000 0.748 56 L CB -0.708 41.208 42.059 -0.239 0.000 0.891 56 L HN 0.537 nan 8.230 nan 0.000 0.431 57 E N -1.242 118.982 120.200 0.041 0.000 2.208 57 E HA -0.201 4.152 4.350 0.004 0.000 0.193 57 E C 2.135 178.766 176.600 0.052 0.000 0.988 57 E CA 0.856 57.322 56.400 0.111 0.000 0.828 57 E CB -0.070 29.718 29.700 0.147 0.000 0.763 57 E HN 0.658 nan 8.360 nan 0.000 0.478 58 Q N 0.308 120.103 119.800 -0.008 0.000 2.084 58 Q HA -0.132 4.211 4.340 0.004 0.000 0.202 58 Q C 2.254 178.252 176.000 -0.003 0.000 0.978 58 Q CA 1.366 57.160 55.803 -0.016 0.000 0.844 58 Q CB -0.128 28.579 28.738 -0.050 0.000 0.898 58 Q HN 0.239 nan 8.270 nan 0.000 0.426 59 A N 0.286 123.097 122.820 -0.014 0.000 1.898 59 A HA -0.127 4.196 4.320 0.004 0.000 0.216 59 A C 2.323 179.938 177.584 0.051 0.000 1.181 59 A CA 1.219 53.255 52.037 -0.003 0.000 0.620 59 A CB -0.640 18.336 19.000 -0.041 0.000 0.819 59 A HN 0.206 nan 8.150 nan 0.000 0.442 60 V N 0.724 120.698 119.914 0.099 0.000 2.295 60 V HA -0.262 3.861 4.120 0.004 0.000 0.246 60 V C 2.193 178.345 176.094 0.097 0.000 1.049 60 V CA 2.328 64.716 62.300 0.147 0.000 1.024 60 V CB -0.859 31.114 31.823 0.250 0.000 0.648 60 V HN 0.486 nan 8.190 nan 0.000 0.447 61 D N 0.403 120.849 120.400 0.077 0.000 2.123 61 D HA -0.142 4.500 4.640 0.004 0.000 0.196 61 D C 2.217 178.542 176.300 0.043 0.000 0.992 61 D CA 1.743 55.776 54.000 0.054 0.000 0.833 61 D CB -0.354 40.471 40.800 0.042 0.000 0.954 61 D HN 0.451 nan 8.370 nan 0.000 0.455 62 A N 0.455 123.296 122.820 0.035 0.000 1.873 62 A HA -0.116 4.207 4.320 0.004 0.000 0.215 62 A C 2.545 180.153 177.584 0.039 0.000 1.186 62 A CA 1.207 53.260 52.037 0.026 0.000 0.616 62 A CB -0.727 18.280 19.000 0.012 0.000 0.823 62 A HN 0.145 nan 8.150 nan 0.000 0.442 63 V N 0.078 120.025 119.914 0.054 0.000 2.358 63 V HA -0.225 3.897 4.120 0.004 0.000 0.246 63 V C 2.652 178.808 176.094 0.102 0.000 1.047 63 V CA 2.167 64.517 62.300 0.083 0.000 1.035 63 V CB -0.796 31.092 31.823 0.110 0.000 0.658 63 V HN 0.640 nan 8.190 nan 0.000 0.452 64 R N 0.313 120.859 120.500 0.077 0.000 2.083 64 R HA -0.189 4.153 4.340 0.004 0.000 0.237 64 R C 2.301 178.628 176.300 0.046 0.000 1.137 64 R CA 1.804 57.935 56.100 0.053 0.000 0.951 64 R CB -0.466 29.857 30.300 0.039 0.000 0.851 64 R HN 0.482 nan 8.270 nan 0.000 0.434 65 A N 0.530 123.375 122.820 0.042 0.000 1.933 65 A HA -0.177 4.146 4.320 0.004 0.000 0.218 65 A C 2.118 179.724 177.584 0.036 0.000 1.175 65 A CA 1.952 54.008 52.037 0.032 0.000 0.628 65 A CB -0.626 18.390 19.000 0.026 0.000 0.814 65 A HN 0.619 nan 8.150 nan 0.000 0.444 66 S N -1.718 114.011 115.700 0.048 0.000 2.507 66 S HA 0.298 4.770 4.470 0.004 0.000 0.235 66 S C 1.436 176.079 174.600 0.071 0.000 0.988 66 S CA 1.321 59.553 58.200 0.052 0.000 0.944 66 S CB -0.396 62.834 63.200 0.050 0.000 0.762 66 S HN 1.999 nan 8.310 nan 0.000 0.526 67 G N 0.017 108.865 108.800 0.079 0.000 2.148 67 G HA2 -0.198 3.765 3.960 0.004 0.000 0.203 67 G HA3 -0.198 3.765 3.960 0.004 0.000 0.203 67 G C -0.274 174.687 174.900 0.101 0.000 0.993 67 G CA -0.059 45.082 45.100 0.068 0.000 0.661 67 G HN 0.591 nan 8.290 nan 0.000 0.518 68 F N 1.290 121.227 119.950 -0.021 0.000 2.421 68 F HA 0.595 5.125 4.527 0.005 0.000 0.337 68 F C 1.016 176.788 175.800 -0.046 0.000 1.105 68 F CA 0.186 58.169 58.000 -0.027 0.000 1.049 68 F CB 1.565 40.555 39.000 -0.016 0.000 1.139 68 F HN 1.335 nan 8.300 nan 0.000 0.479 69 A N 4.079 126.432 122.820 -0.778 0.000 2.799 69 A HA -0.325 3.998 4.320 0.004 0.000 0.287 69 A C 1.841 179.254 177.584 -0.284 0.000 1.484 69 A CA 1.314 52.998 52.037 -0.588 0.000 0.813 69 A CB -2.518 16.159 19.000 -0.539 0.000 1.009 69 A HN 0.986 nan 8.150 nan 0.000 0.545 70 E N 0.704 120.785 120.200 -0.199 0.000 2.086 70 E HA -0.286 4.066 4.350 0.004 0.000 0.200 70 E C 2.174 178.701 176.600 -0.123 0.000 1.012 70 E CA 2.174 58.504 56.400 -0.116 0.000 0.812 70 E CB -0.210 29.441 29.700 -0.080 0.000 0.743 70 E HN 1.287 nan 8.360 nan 0.000 0.453 71 S N 0.088 115.697 115.700 -0.152 0.000 2.423 71 S HA -0.109 4.364 4.470 0.004 0.000 0.231 71 S C 2.076 176.574 174.600 -0.170 0.000 1.014 71 S CA 0.775 58.891 58.200 -0.140 0.000 0.965 71 S CB -0.359 62.753 63.200 -0.146 0.000 0.785 71 S HN 0.305 nan 8.310 nan 0.000 0.495 72 L N 0.385 121.463 121.223 -0.243 0.000 2.109 72 L HA 0.215 4.558 4.340 0.004 0.000 0.207 72 L C 1.012 177.768 176.870 -0.190 0.000 1.086 72 L CA 0.743 55.395 54.840 -0.314 0.000 0.760 72 L CB -0.284 41.502 42.059 -0.454 0.000 0.910 72 L HN 0.300 nan 8.230 nan 0.000 0.437 73 L N 0.899 122.010 121.223 -0.185 0.000 2.583 73 L HA 0.087 4.429 4.340 0.004 0.000 0.239 73 L C -0.142 176.752 176.870 0.039 0.000 1.347 73 L CA -0.493 54.280 54.840 -0.112 0.000 1.246 73 L CB -0.687 41.310 42.059 -0.103 0.000 1.496 73 L HN 0.044 nan 8.230 nan 0.000 0.413 74 D N 3.035 123.498 120.400 0.105 0.000 2.382 74 D HA 0.041 4.684 4.640 0.004 0.000 0.259 74 D C -1.104 175.243 176.300 0.078 0.000 1.224 74 D CA -1.849 52.215 54.000 0.106 0.000 0.894 74 D CB 1.348 42.271 40.800 0.205 0.000 1.127 74 D HN 0.109 nan 8.370 nan 0.000 0.487 75 P HA -0.113 nan 4.420 nan 0.000 0.225 75 P C 0.935 178.253 177.300 0.031 0.000 1.148 75 P CA 0.620 63.747 63.100 0.044 0.000 0.779 75 P CB 0.098 31.823 31.700 0.041 0.000 0.780 76 A N 0.036 122.880 122.820 0.039 0.000 2.125 76 A HA -0.106 4.216 4.320 0.004 0.000 0.219 76 A C 2.206 179.810 177.584 0.033 0.000 1.156 76 A CA 0.977 53.032 52.037 0.029 0.000 0.671 76 A CB -1.452 17.570 19.000 0.037 0.000 0.794 76 A HN 0.188 nan 8.150 nan 0.000 0.459 77 L N -0.449 120.766 121.223 -0.013 0.000 2.395 77 L HA -0.056 4.287 4.340 0.004 0.000 0.218 77 L C 0.393 177.250 176.870 -0.020 0.000 1.130 77 L CA -0.090 54.712 54.840 -0.064 0.000 0.826 77 L CB -0.673 41.040 42.059 -0.578 0.000 0.941 77 L HN 0.384 nan 8.230 nan 0.000 0.451 78 N N 0.721 119.420 118.700 -0.001 0.000 2.294 78 N HA -0.084 4.659 4.740 0.004 0.000 0.263 78 N C 0.764 176.292 175.510 0.031 0.000 1.281 78 N CA -0.144 52.956 53.050 0.083 0.000 0.846 78 N CB 0.528 39.054 38.487 0.065 0.000 1.061 78 N HN 0.137 nan 8.380 nan 0.000 0.478 79 R N 2.036 122.588 120.500 0.087 0.000 2.316 79 R HA 0.120 4.463 4.340 0.004 0.000 0.201 79 R C 1.650 177.954 176.300 0.006 0.000 0.888 79 R CA 0.167 56.209 56.100 -0.097 0.000 1.041 79 R CB -0.530 29.560 30.300 -0.350 0.000 1.115 79 R HN 0.595 nan 8.270 nan 0.000 0.559 80 A N 1.622 124.493 122.820 0.085 0.000 1.883 80 A HA -0.215 4.108 4.320 0.004 0.000 0.217 80 A C 2.091 179.842 177.584 0.278 0.000 1.186 80 A CA 1.784 53.898 52.037 0.129 0.000 0.624 80 A CB -0.374 18.629 19.000 0.005 0.000 0.822 80 A HN 0.378 nan 8.150 nan 0.000 0.444 81 E N -0.360 119.950 120.200 0.183 0.000 2.072 81 E HA -0.123 4.230 4.350 0.004 0.000 0.191 81 E C 1.923 178.593 176.600 0.117 0.000 0.985 81 E CA 1.369 57.874 56.400 0.175 0.000 0.801 81 E CB -0.118 29.648 29.700 0.110 0.000 0.750 81 E HN 0.308 nan 8.360 nan 0.000 0.452 82 V N 1.353 121.299 119.914 0.053 0.000 2.343 82 V HA -0.250 3.873 4.120 0.004 0.000 0.247 82 V C 2.434 178.538 176.094 0.017 0.000 1.051 82 V CA 1.478 63.782 62.300 0.007 0.000 1.036 82 V CB -0.455 31.321 31.823 -0.079 0.000 0.654 82 V HN 0.341 nan 8.190 nan 0.000 0.451 83 L N 0.781 122.035 121.223 0.051 0.000 2.056 83 L HA -0.041 4.302 4.340 0.004 0.000 0.207 83 L C 2.462 179.252 176.870 -0.133 0.000 1.078 83 L CA 2.277 57.109 54.840 -0.013 0.000 0.749 83 L CB -1.056 41.017 42.059 0.023 0.000 0.901 83 L HN 0.232 nan 8.230 nan 0.000 0.433 84 A N -0.569 122.242 122.820 -0.015 0.000 1.940 84 A HA -0.202 4.120 4.320 0.004 0.000 0.219 84 A C 2.317 179.874 177.584 -0.045 0.000 1.176 84 A CA 1.495 53.451 52.037 -0.135 0.000 0.631 84 A CB -0.489 18.607 19.000 0.160 0.000 0.814 84 A HN 0.417 nan 8.150 nan 0.000 0.446 85 R N 0.054 120.557 120.500 0.004 0.000 2.075 85 R HA -0.100 4.243 4.340 0.004 0.000 0.232 85 R C 1.495 177.771 176.300 -0.041 0.000 1.126 85 R CA 1.447 57.553 56.100 0.010 0.000 0.963 85 R CB -0.904 29.410 30.300 0.024 0.000 0.858 85 R HN 0.525 nan 8.270 nan 0.000 0.435 86 D N 0.918 121.268 120.400 -0.084 0.000 2.123 86 D HA -0.120 4.522 4.640 0.004 0.000 0.196 86 D C 2.102 178.282 176.300 -0.200 0.000 0.992 86 D CA 0.897 54.839 54.000 -0.096 0.000 0.833 86 D CB -0.190 40.555 40.800 -0.091 0.000 0.954 86 D HN 0.157 nan 8.370 nan 0.000 0.455 87 L N 0.760 121.735 121.223 -0.413 0.000 2.093 87 L HA -0.156 4.187 4.340 0.004 0.000 0.208 87 L C 1.944 178.567 176.870 -0.412 0.000 1.085 87 L CA 0.896 55.307 54.840 -0.715 0.000 0.755 87 L CB -0.275 40.785 42.059 -1.665 0.000 0.904 87 L HN -0.078 nan 8.230 nan 0.000 0.435 88 D N 0.111 120.469 120.400 -0.069 0.000 2.123 88 D HA -0.166 4.476 4.640 0.004 0.000 0.196 88 D C 2.213 178.540 176.300 0.045 0.000 0.992 88 D CA 1.077 55.167 54.000 0.149 0.000 0.833 88 D CB -0.034 40.856 40.800 0.150 0.000 0.954 88 D HN 0.179 nan 8.370 nan 0.000 0.455 89 K N 0.410 120.807 120.400 -0.005 0.000 2.031 89 K HA 0.004 4.327 4.320 0.004 0.000 0.205 89 K C 2.477 179.076 176.600 -0.001 0.000 1.049 89 K CA 0.277 56.567 56.287 0.005 0.000 0.939 89 K CB -0.601 31.904 32.500 0.010 0.000 0.717 89 K HN 0.233 nan 8.250 nan 0.000 0.438 90 L N 1.434 122.635 121.223 -0.037 0.000 2.046 90 L HA -0.175 4.168 4.340 0.004 0.000 0.208 90 L C 1.813 178.668 176.870 -0.025 0.000 1.077 90 L CA 1.106 55.929 54.840 -0.029 0.000 0.747 90 L CB -0.332 41.680 42.059 -0.077 0.000 0.896 90 L HN 0.187 nan 8.230 nan 0.000 0.432 91 N N -0.597 118.082 118.700 -0.035 0.000 2.373 91 N HA 0.021 4.764 4.740 0.004 0.000 0.181 91 N C 1.473 177.015 175.510 0.054 0.000 1.082 91 N CA 1.035 54.099 53.050 0.024 0.000 0.885 91 N CB 0.925 39.461 38.487 0.081 0.000 0.977 91 N HN 0.416 nan 8.380 nan 0.000 0.462 92 G N 0.637 109.466 108.800 0.048 0.000 2.199 92 G HA2 -0.287 3.675 3.960 0.004 0.000 0.254 92 G HA3 -0.287 3.675 3.960 0.004 0.000 0.254 92 G C 0.209 175.138 174.900 0.048 0.000 0.982 92 G CA 0.843 45.968 45.100 0.041 0.000 0.632 92 G HN 0.708 nan 8.290 nan 0.000 0.529 93 S N -2.252 113.497 115.700 0.081 0.000 2.694 93 S HA 0.648 5.121 4.470 0.004 0.000 0.273 93 S C 0.897 175.548 174.600 0.085 0.000 1.180 93 S CA 0.756 58.989 58.200 0.056 0.000 0.864 93 S CB 0.619 63.825 63.200 0.011 0.000 1.198 93 S HN 1.596 nan 8.310 nan 0.000 0.499 94 S N -0.173 115.488 115.700 -0.066 0.000 2.603 94 S HA 0.060 4.532 4.470 0.004 0.000 0.220 94 S C 1.315 175.618 174.600 -0.495 0.000 0.967 94 S CA 0.853 58.856 58.200 -0.328 0.000 0.920 94 S CB -0.784 62.233 63.200 -0.306 0.000 0.773 94 S HN 0.869 nan 8.310 nan 0.000 0.529 95 E N 2.782 122.856 120.200 -0.209 0.000 2.130 95 E HA -0.231 4.122 4.350 0.004 0.000 0.196 95 E C 1.832 178.323 176.600 -0.182 0.000 0.998 95 E CA 1.592 57.899 56.400 -0.155 0.000 0.806 95 E CB -1.443 28.235 29.700 -0.036 0.000 0.738 95 E HN 0.888 nan 8.360 nan 0.000 0.459 96 W N 1.478 122.704 121.300 -0.123 0.000 2.350 96 W HA -0.069 4.592 4.660 0.001 0.000 0.289 96 W C 1.547 177.968 176.519 -0.163 0.000 1.215 96 W CA 1.016 58.275 57.345 -0.142 0.000 1.236 96 W CB -0.781 28.571 29.460 -0.181 0.000 1.130 96 W HN 0.028 nan 8.180 nan 0.000 0.541 97 R N 1.387 121.299 120.500 -0.980 0.000 2.083 97 R HA -0.167 4.176 4.340 0.004 0.000 0.237 97 R C 2.650 178.768 176.300 -0.304 0.000 1.137 97 R CA 2.826 58.410 56.100 -0.859 0.000 0.951 97 R CB -0.723 28.953 30.300 -1.040 0.000 0.851 97 R HN 0.279 nan 8.270 nan 0.000 0.434 98 S N -0.069 115.486 115.700 -0.242 0.000 2.501 98 S HA -0.019 4.453 4.470 0.004 0.000 0.220 98 S C 1.884 176.454 174.600 -0.050 0.000 0.997 98 S CA 0.290 58.419 58.200 -0.117 0.000 0.919 98 S CB 0.132 63.263 63.200 -0.114 0.000 0.778 98 S HN 0.280 nan 8.310 nan 0.000 0.523 99 R N 1.693 122.174 120.500 -0.031 0.000 2.075 99 R HA 0.251 4.594 4.340 0.004 0.000 0.220 99 R C 1.085 177.415 176.300 0.050 0.000 1.118 99 R CA 0.498 56.608 56.100 0.015 0.000 0.986 99 R CB -0.405 29.913 30.300 0.031 0.000 0.884 99 R HN 0.619 nan 8.270 nan 0.000 0.439 100 I N 0.117 120.743 120.570 0.093 0.000 2.754 100 I HA 0.195 4.368 4.170 0.004 0.000 0.285 100 I C -0.356 175.823 176.117 0.103 0.000 1.166 100 I CA 0.133 61.503 61.300 0.117 0.000 1.417 100 I CB 1.310 39.422 38.000 0.187 0.000 1.382 100 I HN -0.067 nan 8.210 nan 0.000 0.588 101 T N 4.029 118.634 114.554 0.086 0.000 2.916 101 T HA 0.647 5.000 4.350 0.004 0.000 0.305 101 T C -0.496 174.248 174.700 0.073 0.000 1.119 101 T CA -0.311 61.835 62.100 0.076 0.000 1.008 101 T CB 1.348 70.247 68.868 0.052 0.000 1.129 101 T HN 0.988 nan 8.240 nan 0.000 0.480 102 A N 3.055 125.918 122.820 0.071 0.000 2.520 102 A HA 0.520 4.842 4.320 0.004 0.000 0.245 102 A C 0.941 178.560 177.584 0.058 0.000 1.072 102 A CA 0.123 52.201 52.037 0.069 0.000 0.761 102 A CB -0.358 18.677 19.000 0.059 0.000 1.004 102 A HN 1.178 nan 8.150 nan 0.000 0.499 103 S N 2.961 118.698 115.700 0.062 0.000 2.589 103 S HA 0.249 4.722 4.470 0.004 0.000 0.265 103 S C -1.694 172.937 174.600 0.051 0.000 1.342 103 S CA -0.466 57.763 58.200 0.049 0.000 1.005 103 S CB 0.219 63.444 63.200 0.042 0.000 0.909 103 S HN 0.459 nan 8.310 nan 0.000 0.555 104 P HA -0.122 nan 4.420 nan 0.000 0.216 104 P C 1.601 178.937 177.300 0.060 0.000 1.154 104 P CA 2.200 65.326 63.100 0.044 0.000 0.865 104 P CB -0.292 31.428 31.700 0.034 0.000 0.789 105 A N -0.934 121.923 122.820 0.063 0.000 1.933 105 A HA -0.140 4.182 4.320 0.004 0.000 0.218 105 A C 2.302 179.957 177.584 0.119 0.000 1.175 105 A CA 1.699 53.787 52.037 0.086 0.000 0.628 105 A CB -1.606 17.426 19.000 0.053 0.000 0.814 105 A HN 0.056 nan 8.150 nan 0.000 0.444 106 V N 0.058 120.043 119.914 0.118 0.000 2.453 106 V HA -0.212 3.911 4.120 0.004 0.000 0.247 106 V C 2.359 178.502 176.094 0.081 0.000 1.048 106 V CA 1.654 64.046 62.300 0.153 0.000 1.049 106 V CB -0.649 31.284 31.823 0.184 0.000 0.672 106 V HN 0.561 nan 8.190 nan 0.000 0.457 107 I N 0.347 120.952 120.570 0.059 0.000 2.163 107 I HA -0.279 3.893 4.170 0.004 0.000 0.243 107 I C 2.299 178.425 176.117 0.014 0.000 1.085 107 I CA 1.798 63.115 61.300 0.028 0.000 1.347 107 I CB -0.467 37.552 38.000 0.032 0.000 1.044 107 I HN 0.320 nan 8.210 nan 0.000 0.408 108 D N -0.204 120.228 120.400 0.055 0.000 2.117 108 D HA -0.219 4.424 4.640 0.004 0.000 0.197 108 D C 1.965 178.189 176.300 -0.125 0.000 0.987 108 D CA 1.232 55.278 54.000 0.075 0.000 0.829 108 D CB -0.358 40.587 40.800 0.242 0.000 0.961 108 D HN 0.307 nan 8.370 nan 0.000 0.460 109 Y N 1.786 121.842 120.300 -0.408 0.000 2.163 109 Y HA -0.150 4.401 4.550 0.003 0.000 0.288 109 Y C 2.288 177.841 175.900 -0.578 0.000 1.136 109 Y CA 0.507 58.086 58.100 -0.869 0.000 1.147 109 Y CB -0.679 37.443 38.460 -0.564 0.000 0.987 109 Y HN -0.210 nan 8.280 nan 0.000 0.509 110 V N 1.195 120.963 119.914 -0.242 0.000 2.332 110 V HA -0.342 3.780 4.120 0.004 0.000 0.248 110 V C 2.260 178.230 176.094 -0.206 0.000 1.055 110 V CA 2.084 64.234 62.300 -0.251 0.000 1.038 110 V CB -0.752 30.981 31.823 -0.150 0.000 0.651 110 V HN 0.392 nan 8.190 nan 0.000 0.450 111 N N 0.239 118.849 118.700 -0.149 0.000 2.069 111 N HA -0.213 4.529 4.740 0.004 0.000 0.191 111 N C 1.966 177.396 175.510 -0.132 0.000 1.031 111 N CA 1.714 54.701 53.050 -0.106 0.000 0.852 111 N CB -0.496 37.962 38.487 -0.048 0.000 1.018 111 N HN 0.382 nan 8.380 nan 0.000 0.423 112 R N 1.174 121.550 120.500 -0.206 0.000 2.081 112 R HA 0.071 4.414 4.340 0.004 0.000 0.235 112 R C 2.153 178.306 176.300 -0.246 0.000 1.131 112 R CA 1.036 57.022 56.100 -0.191 0.000 0.960 112 R CB -0.779 29.352 30.300 -0.282 0.000 0.856 112 R HN 0.234 nan 8.270 nan 0.000 0.436 113 L N 0.171 121.186 121.223 -0.348 0.000 2.083 113 L HA -0.140 4.202 4.340 0.004 0.000 0.209 113 L C 2.317 179.062 176.870 -0.208 0.000 1.083 113 L CA 1.794 56.426 54.840 -0.346 0.000 0.752 113 L CB -0.453 41.361 42.059 -0.408 0.000 0.899 113 L HN 0.330 nan 8.230 nan 0.000 0.433 114 E N -0.288 119.810 120.200 -0.170 0.000 2.106 114 E HA -0.253 4.099 4.350 0.004 0.000 0.192 114 E C 2.058 178.610 176.600 -0.080 0.000 0.984 114 E CA 0.987 57.320 56.400 -0.112 0.000 0.806 114 E CB -0.002 29.640 29.700 -0.096 0.000 0.750 114 E HN 0.462 nan 8.360 nan 0.000 0.458 115 E N 1.096 121.251 120.200 -0.076 0.000 2.077 115 E HA -0.206 4.146 4.350 0.004 0.000 0.193 115 E C 2.081 178.660 176.600 -0.036 0.000 0.989 115 E CA 0.886 57.260 56.400 -0.043 0.000 0.800 115 E CB -0.036 29.651 29.700 -0.022 0.000 0.746 115 E HN 0.227 nan 8.360 nan 0.000 0.452 116 I N 0.826 121.363 120.570 -0.056 0.000 2.179 116 I HA -0.281 3.892 4.170 0.004 0.000 0.242 116 I C 2.955 179.050 176.117 -0.037 0.000 1.088 116 I CA 1.190 62.466 61.300 -0.039 0.000 1.357 116 I CB -0.365 37.588 38.000 -0.079 0.000 1.051 116 I HN 0.147 nan 8.210 nan 0.000 0.409 117 R N 1.041 121.509 120.500 -0.053 0.000 2.080 117 R HA -0.216 4.127 4.340 0.004 0.000 0.236 117 R C 1.842 178.124 176.300 -0.029 0.000 1.137 117 R CA 2.268 58.345 56.100 -0.038 0.000 0.943 117 R CB -0.284 29.987 30.300 -0.049 0.000 0.846 117 R HN 0.291 nan 8.270 nan 0.000 0.431 118 D N 0.140 120.520 120.400 -0.033 0.000 2.144 118 D HA -0.153 4.490 4.640 0.004 0.000 0.199 118 D C 1.345 177.632 176.300 -0.023 0.000 0.984 118 D CA 1.156 55.141 54.000 -0.026 0.000 0.834 118 D CB -0.452 40.332 40.800 -0.026 0.000 0.955 118 D HN 0.253 nan 8.370 nan 0.000 0.465 119 N N 0.109 118.795 118.700 -0.023 0.000 2.383 119 N HA -0.072 4.670 4.740 0.004 0.000 0.192 119 N C -0.349 175.142 175.510 -0.031 0.000 1.141 119 N CA 0.007 53.042 53.050 -0.024 0.000 0.851 119 N CB 0.138 38.614 38.487 -0.019 0.000 0.976 119 N HN -0.246 nan 8.380 nan 0.000 0.465 120 V N 1.067 120.964 119.914 -0.028 0.000 5.746 120 V HA -0.263 3.859 4.120 0.004 0.000 0.220 120 V C -0.123 175.934 176.094 -0.063 0.000 0.688 120 V CA 1.112 63.392 62.300 -0.033 0.000 0.550 120 V CB -1.647 30.160 31.823 -0.026 0.000 0.219 120 V HN 0.448 nan 8.190 nan 0.000 0.512 121 D N 1.537 121.909 120.400 -0.046 0.000 2.494 121 D HA 0.445 5.088 4.640 0.004 0.000 0.217 121 D C 1.323 177.567 176.300 -0.095 0.000 1.153 121 D CA 0.613 54.583 54.000 -0.050 0.000 0.954 121 D CB 1.105 41.936 40.800 0.052 0.000 1.034 121 D HN 0.352 nan 8.370 nan 0.000 0.518 122 G N 4.138 112.756 108.800 -0.304 0.000 2.480 122 G HA2 -0.202 3.760 3.960 0.004 0.000 0.216 122 G HA3 -0.202 3.760 3.960 0.004 0.000 0.216 122 G C -0.762 174.011 174.900 -0.211 0.000 1.200 122 G CA 0.394 45.218 45.100 -0.460 0.000 0.782 122 G HN 0.428 nan 8.290 nan 0.000 0.554 123 P HA -0.075 nan 4.420 nan 0.000 0.216 123 P C 2.209 179.526 177.300 0.029 0.000 1.153 123 P CA 2.106 65.224 63.100 0.029 0.000 0.858 123 P CB -0.174 31.554 31.700 0.046 0.000 0.789 124 A N -0.101 122.709 122.820 -0.016 0.000 1.902 124 A HA -0.175 4.148 4.320 0.004 0.000 0.217 124 A C 2.163 179.840 177.584 0.155 0.000 1.181 124 A CA 1.290 53.311 52.037 -0.027 0.000 0.623 124 A CB -1.708 17.303 19.000 0.018 0.000 0.818 124 A HN 0.141 nan 8.150 nan 0.000 0.443 125 L N 0.318 121.619 121.223 0.131 0.000 2.012 125 L HA -0.136 4.207 4.340 0.004 0.000 0.210 125 L C 2.417 179.443 176.870 0.260 0.000 1.073 125 L CA 2.217 57.165 54.840 0.179 0.000 0.748 125 L CB -0.903 41.235 42.059 0.132 0.000 0.891 125 L HN 0.264 nan 8.230 nan 0.000 0.431 126 V N 0.786 120.840 119.914 0.233 0.000 2.332 126 V HA -0.301 3.822 4.120 0.004 0.000 0.248 126 V C 3.033 179.298 176.094 0.286 0.000 1.055 126 V CA 1.642 64.089 62.300 0.244 0.000 1.038 126 V CB -1.209 30.735 31.823 0.202 0.000 0.651 126 V HN 0.610 nan 8.190 nan 0.000 0.450 127 A N -1.074 121.854 122.820 0.180 0.000 1.883 127 A HA -0.283 4.040 4.320 0.004 0.000 0.217 127 A C 2.146 179.781 177.584 0.086 0.000 1.186 127 A CA 2.051 54.144 52.037 0.093 0.000 0.624 127 A CB -0.820 18.158 19.000 -0.037 0.000 0.822 127 A HN 0.681 nan 8.150 nan 0.000 0.444 128 H N -2.181 116.959 119.070 0.117 0.000 2.428 128 H HA -0.108 4.452 4.556 0.006 0.000 0.296 128 H C 2.090 177.472 175.328 0.090 0.000 1.062 128 H CA 1.510 57.597 56.048 0.064 0.000 1.350 128 H CB -0.259 29.535 29.762 0.055 0.000 1.403 128 H HN 0.712 nan 8.280 nan 0.000 0.533 129 H N 0.312 119.538 119.070 0.261 0.000 2.321 129 H HA -0.184 4.375 4.556 0.004 0.000 0.300 129 H C 2.193 177.735 175.328 0.356 0.000 1.087 129 H CA 1.734 58.005 56.048 0.371 0.000 1.319 129 H CB -0.266 29.773 29.762 0.461 0.000 1.379 129 H HN 0.332 nan 8.280 nan 0.000 0.501 130 Y N 1.306 121.826 120.300 0.367 0.000 2.097 130 Y HA -0.232 4.320 4.550 0.004 0.000 0.282 130 Y C 2.606 178.471 175.900 -0.059 0.000 1.152 130 Y CA 1.956 60.169 58.100 0.189 0.000 1.136 130 Y CB -0.686 37.910 38.460 0.227 0.000 0.975 130 Y HN -0.027 nan 8.280 nan 0.000 0.498 131 V N 1.082 120.874 119.914 -0.203 0.000 2.295 131 V HA -0.296 3.826 4.120 0.004 0.000 0.246 131 V C 2.566 178.411 176.094 -0.416 0.000 1.049 131 V CA 2.196 64.146 62.300 -0.584 0.000 1.024 131 V CB -0.596 30.723 31.823 -0.839 0.000 0.648 131 V HN 0.337 nan 8.190 nan 0.000 0.447 132 R N -0.909 119.408 120.500 -0.304 0.000 2.052 132 R HA -0.044 4.298 4.340 0.004 0.000 0.226 132 R C 2.217 178.405 176.300 -0.186 0.000 1.145 132 R CA 1.637 57.586 56.100 -0.252 0.000 0.952 132 R CB -1.016 29.002 30.300 -0.471 0.000 0.847 132 R HN 0.556 nan 8.270 nan 0.000 0.431 133 Y N 1.004 121.246 120.300 -0.098 0.000 2.220 133 Y HA 0.013 4.566 4.550 0.005 0.000 0.291 133 Y C 2.397 178.140 175.900 -0.263 0.000 1.129 133 Y CA 0.627 58.639 58.100 -0.146 0.000 1.161 133 Y CB -0.557 37.734 38.460 -0.282 0.000 0.997 133 Y HN -0.082 nan 8.280 nan 0.000 0.522 134 L N -0.903 120.165 121.223 -0.259 0.000 2.201 134 L HA -0.127 4.216 4.340 0.004 0.000 0.212 134 L C 2.495 179.256 176.870 -0.182 0.000 1.105 134 L CA 1.300 55.936 54.840 -0.341 0.000 0.775 134 L CB -1.175 40.534 42.059 -0.584 0.000 0.913 134 L HN 0.376 nan 8.230 nan 0.000 0.440 135 G N -0.028 108.693 108.800 -0.131 0.000 2.421 135 G HA2 -0.261 3.702 3.960 0.004 0.000 0.216 135 G HA3 -0.261 3.702 3.960 0.004 0.000 0.216 135 G C 1.122 176.117 174.900 0.157 0.000 1.171 135 G CA 0.735 45.864 45.100 0.048 0.000 0.775 135 G HN 0.307 nan 8.290 nan 0.000 0.543 136 D N 0.599 121.115 120.400 0.194 0.000 2.144 136 D HA -0.059 4.583 4.640 0.004 0.000 0.199 136 D C 2.439 178.877 176.300 0.229 0.000 0.984 136 D CA 0.541 54.736 54.000 0.326 0.000 0.834 136 D CB -0.225 40.788 40.800 0.355 0.000 0.955 136 D HN 0.308 nan 8.370 nan 0.000 0.465 137 L N 0.376 121.595 121.223 -0.007 0.000 2.610 137 L HA -0.006 4.336 4.340 0.004 0.000 0.232 137 L C 1.851 178.718 176.870 -0.006 0.000 1.149 137 L CA 0.273 55.043 54.840 -0.117 0.000 0.872 137 L CB -0.080 41.800 42.059 -0.298 0.000 0.992 137 L HN 0.049 nan 8.230 nan 0.000 0.447 138 S N -1.937 113.793 115.700 0.051 0.000 3.517 138 S HA 0.168 4.640 4.470 0.004 0.000 0.173 138 S C 1.871 176.527 174.600 0.094 0.000 0.785 138 S CA 0.418 58.655 58.200 0.062 0.000 0.932 138 S CB -0.570 62.662 63.200 0.054 0.000 1.213 138 S HN 0.107 nan 8.310 nan 0.000 0.772 139 G N 1.490 110.365 108.800 0.125 0.000 2.469 139 G HA2 0.017 3.979 3.960 0.004 0.000 0.220 139 G HA3 0.017 3.979 3.960 0.004 0.000 0.220 139 G C 1.444 176.432 174.900 0.147 0.000 1.136 139 G CA 1.040 46.223 45.100 0.138 0.000 0.759 139 G HN 0.826 nan 8.290 nan 0.000 0.562 140 G N -0.024 108.923 108.800 0.245 0.000 2.450 140 G HA2 -0.194 3.768 3.960 0.004 0.000 0.220 140 G HA3 -0.194 3.768 3.960 0.004 0.000 0.220 140 G C 1.824 176.744 174.900 0.034 0.000 1.130 140 G CA 1.139 46.441 45.100 0.337 0.000 0.760 140 G HN 0.399 nan 8.290 nan 0.000 0.557 141 Q N 0.233 120.087 119.800 0.091 0.000 2.119 141 Q HA -0.040 4.302 4.340 0.004 0.000 0.201 141 Q C 2.955 178.909 176.000 -0.077 0.000 0.972 141 Q CA 1.017 56.832 55.803 0.020 0.000 0.847 141 Q CB -0.771 28.002 28.738 0.058 0.000 0.903 141 Q HN 0.451 nan 8.270 nan 0.000 0.433 142 V N 1.199 121.079 119.914 -0.058 0.000 2.307 142 V HA -0.229 3.893 4.120 0.004 0.000 0.245 142 V C 2.377 178.377 176.094 -0.157 0.000 1.045 142 V CA 1.360 63.609 62.300 -0.084 0.000 1.024 142 V CB -0.641 31.160 31.823 -0.035 0.000 0.651 142 V HN 0.225 nan 8.190 nan 0.000 0.449 143 I N 0.826 121.287 120.570 -0.183 0.000 2.151 143 I HA -0.307 3.866 4.170 0.004 0.000 0.243 143 I C 2.729 178.578 176.117 -0.446 0.000 1.080 143 I CA 1.778 62.921 61.300 -0.262 0.000 1.339 143 I CB -0.666 37.218 38.000 -0.193 0.000 1.039 143 I HN 0.303 nan 8.210 nan 0.000 0.409 144 A N 0.628 123.055 122.820 -0.654 0.000 1.908 144 A HA -0.271 4.051 4.320 0.004 0.000 0.218 144 A C 2.381 179.800 177.584 -0.275 0.000 1.181 144 A CA 2.089 53.829 52.037 -0.495 0.000 0.627 144 A CB -0.654 18.148 19.000 -0.329 0.000 0.818 144 A HN 0.352 nan 8.150 nan 0.000 0.445 145 R N -1.362 119.002 120.500 -0.226 0.000 2.081 145 R HA -0.097 4.245 4.340 0.004 0.000 0.235 145 R C 1.918 178.060 176.300 -0.264 0.000 1.131 145 R CA 1.939 57.923 56.100 -0.193 0.000 0.960 145 R CB -0.252 29.954 30.300 -0.156 0.000 0.856 145 R HN 0.404 nan 8.270 nan 0.000 0.436 146 M N -0.465 118.950 119.600 -0.307 0.000 2.349 146 M HA 0.001 4.484 4.480 0.004 0.000 0.266 146 M C 1.807 177.864 176.300 -0.405 0.000 1.076 146 M CA 1.087 56.126 55.300 -0.435 0.000 1.126 146 M CB -0.512 31.873 32.600 -0.358 0.000 1.392 146 M HN 0.168 nan 8.290 nan 0.000 0.440 147 M N 0.042 119.449 119.600 -0.321 0.000 2.159 147 M HA -0.157 4.326 4.480 0.004 0.000 0.263 147 M C 2.102 178.287 176.300 -0.193 0.000 1.063 147 M CA 1.486 56.625 55.300 -0.269 0.000 1.110 147 M CB -1.372 30.887 32.600 -0.569 0.000 1.374 147 M HN 0.365 nan 8.290 nan 0.000 0.411 148 Q N 0.931 120.608 119.800 -0.204 0.000 2.016 148 Q HA -0.132 4.211 4.340 0.004 0.000 0.200 148 Q C 2.158 178.060 176.000 -0.164 0.000 0.978 148 Q CA 1.538 57.257 55.803 -0.139 0.000 0.833 148 Q CB -0.113 28.554 28.738 -0.118 0.000 0.895 148 Q HN 0.469 nan 8.270 nan 0.000 0.427 149 R N -0.782 119.565 120.500 -0.254 0.000 2.073 149 R HA -0.121 4.222 4.340 0.004 0.000 0.234 149 R C 2.397 178.530 176.300 -0.278 0.000 1.134 149 R CA 1.463 57.395 56.100 -0.279 0.000 0.952 149 R CB -0.347 29.733 30.300 -0.367 0.000 0.850 149 R HN 0.431 nan 8.270 nan 0.000 0.433 150 H N -1.133 117.705 119.070 -0.387 0.000 2.372 150 H HA -0.044 4.514 4.556 0.004 0.000 0.301 150 H C 1.148 176.202 175.328 -0.456 0.000 1.065 150 H CA 1.220 56.922 56.048 -0.575 0.000 1.364 150 H CB 0.020 29.118 29.762 -1.107 0.000 1.406 150 H HN 0.351 nan 8.280 nan 0.000 0.521 151 Y N -1.317 119.007 120.300 0.040 0.000 2.500 151 Y HA 0.294 4.847 4.550 0.005 0.000 0.246 151 Y C 1.614 177.506 175.900 -0.014 0.000 1.146 151 Y CA 0.004 58.107 58.100 0.005 0.000 1.230 151 Y CB 1.065 39.518 38.460 -0.011 0.000 1.214 151 Y HN 0.217 nan 8.280 nan 0.000 0.526 152 G N 1.273 110.113 108.800 0.066 0.000 2.179 152 G HA2 -0.295 3.667 3.960 0.004 0.000 0.257 152 G HA3 -0.295 3.667 3.960 0.004 0.000 0.257 152 G C 0.014 174.937 174.900 0.038 0.000 1.010 152 G CA 0.203 45.323 45.100 0.033 0.000 0.736 152 G HN 0.130 nan 8.290 nan 0.000 0.513 153 V N 1.113 121.050 119.914 0.040 0.000 2.599 153 V HA 0.115 4.237 4.120 0.004 0.000 0.300 153 V C 1.058 177.160 176.094 0.014 0.000 1.034 153 V CA -0.073 62.246 62.300 0.033 0.000 1.115 153 V CB 1.220 33.036 31.823 -0.012 0.000 0.934 153 V HN 0.450 nan 8.190 nan 0.000 0.485 154 D N 6.601 127.020 120.400 0.031 0.000 2.390 154 D HA 0.111 4.753 4.640 0.004 0.000 0.249 154 D C -1.590 174.727 176.300 0.028 0.000 1.144 154 D CA -1.479 52.533 54.000 0.021 0.000 0.880 154 D CB 1.977 42.790 40.800 0.023 0.000 1.182 154 D HN 0.281 nan 8.370 nan 0.000 0.451 155 P HA -0.139 nan 4.420 nan 0.000 0.222 155 P C 0.986 178.307 177.300 0.035 0.000 1.142 155 P CA 1.383 64.497 63.100 0.023 0.000 0.788 155 P CB 0.164 31.862 31.700 -0.002 0.000 0.767 156 E N -0.100 120.114 120.200 0.024 0.000 2.209 156 E HA -0.105 4.248 4.350 0.004 0.000 0.196 156 E C 1.871 178.499 176.600 0.047 0.000 0.993 156 E CA 1.448 57.862 56.400 0.024 0.000 0.819 156 E CB -1.476 28.233 29.700 0.015 0.000 0.745 156 E HN 0.359 nan 8.360 nan 0.000 0.477 157 A N -0.640 122.224 122.820 0.074 0.000 2.379 157 A HA 0.547 4.870 4.320 0.004 0.000 0.236 157 A C 1.405 179.106 177.584 0.195 0.000 1.272 157 A CA -0.019 52.081 52.037 0.106 0.000 0.886 157 A CB 0.056 19.125 19.000 0.115 0.000 0.962 157 A HN 0.367 nan 8.150 nan 0.000 0.504 158 L N -1.221 120.117 121.223 0.192 0.000 3.168 158 L HA 0.230 4.573 4.340 0.004 0.000 0.277 158 L C 1.972 178.996 176.870 0.257 0.000 1.245 158 L CA 0.164 55.196 54.840 0.320 0.000 1.035 158 L CB 0.442 42.672 42.059 0.286 0.000 1.399 158 L HN 0.392 nan 8.230 nan 0.000 0.580 159 G N 0.520 109.403 108.800 0.139 0.000 2.450 159 G HA2 -0.344 3.619 3.960 0.004 0.000 0.220 159 G HA3 -0.344 3.619 3.960 0.004 0.000 0.220 159 G C 1.354 176.245 174.900 -0.015 0.000 1.130 159 G CA 0.588 45.734 45.100 0.078 0.000 0.760 159 G HN 0.409 nan 8.290 nan 0.000 0.557 160 F N 0.720 120.536 119.950 -0.223 0.000 2.147 160 F HA -0.167 4.363 4.527 0.005 0.000 0.301 160 F C 2.064 177.512 175.800 -0.587 0.000 1.084 160 F CA 1.397 59.100 58.000 -0.495 0.000 1.268 160 F CB -0.088 38.521 39.000 -0.651 0.000 1.009 160 F HN 0.262 nan 8.300 nan 0.000 0.486 161 Y N -1.975 118.305 120.300 -0.034 0.000 2.490 161 Y HA 0.034 4.587 4.550 0.005 0.000 0.281 161 Y C 0.882 176.779 175.900 -0.005 0.000 1.174 161 Y CA 0.342 58.436 58.100 -0.011 0.000 1.295 161 Y CB -0.476 38.102 38.460 0.197 0.000 1.062 161 Y HN 0.030 nan 8.280 nan 0.000 0.522 162 H N 0.013 119.019 119.070 -0.106 0.000 2.519 162 H HA 0.220 4.779 4.556 0.004 0.000 0.316 162 H C -1.585 173.582 175.328 -0.268 0.000 1.065 162 H CA -0.747 55.265 56.048 -0.060 0.000 1.264 162 H CB 0.422 30.170 29.762 -0.023 0.000 1.413 162 H HN -0.039 nan 8.280 nan 0.000 0.465 163 F N 3.830 123.397 119.950 -0.638 0.000 2.334 163 F HA 0.123 4.652 4.527 0.004 0.000 0.367 163 F C 0.585 175.973 175.800 -0.685 0.000 1.115 163 F CA -0.759 56.898 58.000 -0.572 0.000 1.116 163 F CB 1.071 39.822 39.000 -0.414 0.000 1.230 163 F HN 0.586 nan 8.300 nan 0.000 0.484 164 E N 1.501 121.424 120.200 -0.461 0.000 2.360 164 E HA 0.442 4.794 4.350 0.004 0.000 0.269 164 E C 1.119 177.675 176.600 -0.073 0.000 1.022 164 E CA 0.991 57.269 56.400 -0.204 0.000 0.887 164 E CB 0.860 30.543 29.700 -0.029 0.000 0.990 164 E HN 0.780 nan 8.360 nan 0.000 0.426 165 G N 3.906 112.696 108.800 -0.017 0.000 2.225 165 G HA2 -0.278 3.685 3.960 0.004 0.000 0.254 165 G HA3 -0.278 3.685 3.960 0.004 0.000 0.254 165 G C 0.289 175.193 174.900 0.007 0.000 0.988 165 G CA 0.231 45.337 45.100 0.010 0.000 0.625 165 G HN 0.505 nan 8.290 nan 0.000 0.527 166 I N 1.524 122.067 120.570 -0.045 0.000 2.304 166 I HA 0.531 4.704 4.170 0.004 0.000 0.291 166 I C 1.387 177.493 176.117 -0.018 0.000 1.018 166 I CA 0.087 61.343 61.300 -0.073 0.000 1.260 166 I CB 1.471 39.295 38.000 -0.294 0.000 1.390 166 I HN 0.158 nan 8.210 nan 0.000 0.475 167 A N 5.012 127.851 122.820 0.031 0.000 1.942 167 A HA 0.291 4.613 4.320 0.004 0.000 0.209 167 A C 1.272 178.885 177.584 0.048 0.000 1.214 167 A CA 0.608 52.672 52.037 0.047 0.000 0.686 167 A CB 0.074 19.105 19.000 0.052 0.000 0.871 167 A HN 0.585 nan 8.150 nan 0.000 0.460 168 K N 0.414 120.849 120.400 0.058 0.000 2.535 168 K HA 0.696 5.019 4.320 0.004 0.000 0.253 168 K C 0.282 176.926 176.600 0.074 0.000 0.953 168 K CA -0.452 55.871 56.287 0.059 0.000 0.863 168 K CB 0.065 32.600 32.500 0.059 0.000 1.111 168 K HN 0.243 nan 8.250 nan 0.000 0.431 169 L N 0.709 121.960 121.223 0.046 0.000 2.083 169 L HA -0.143 4.200 4.340 0.004 0.000 0.209 169 L C 2.764 179.682 176.870 0.081 0.000 1.083 169 L CA 1.735 56.597 54.840 0.037 0.000 0.752 169 L CB -0.055 42.002 42.059 -0.002 0.000 0.899 169 L HN 0.871 nan 8.230 nan 0.000 0.433 170 K N 0.388 120.827 120.400 0.065 0.000 2.057 170 K HA -0.156 4.166 4.320 0.004 0.000 0.207 170 K C 2.007 178.654 176.600 0.078 0.000 1.049 170 K CA 1.419 57.745 56.287 0.064 0.000 0.931 170 K CB 0.012 32.541 32.500 0.048 0.000 0.714 170 K HN 0.062 nan 8.250 nan 0.000 0.440 171 V N 0.570 120.533 119.914 0.081 0.000 2.343 171 V HA -0.249 3.873 4.120 0.004 0.000 0.247 171 V C 2.071 178.218 176.094 0.088 0.000 1.051 171 V CA 1.863 64.207 62.300 0.073 0.000 1.036 171 V CB -0.653 31.209 31.823 0.066 0.000 0.654 171 V HN 0.369 nan 8.190 nan 0.000 0.451 172 Y N 1.065 121.374 120.300 0.014 0.000 2.128 172 Y HA -0.254 4.299 4.550 0.004 0.000 0.284 172 Y C 2.575 178.508 175.900 0.055 0.000 1.154 172 Y CA 1.990 60.101 58.100 0.018 0.000 1.149 172 Y CB -0.080 38.362 38.460 -0.031 0.000 0.976 172 Y HN 0.150 nan 8.280 nan 0.000 0.505 173 K N -0.330 120.195 120.400 0.209 0.000 2.057 173 K HA -0.163 4.160 4.320 0.004 0.000 0.206 173 K C 1.598 178.274 176.600 0.127 0.000 1.050 173 K CA 1.491 57.868 56.287 0.151 0.000 0.935 173 K CB -0.187 32.372 32.500 0.098 0.000 0.715 173 K HN 0.315 nan 8.250 nan 0.000 0.439 174 D N 1.057 121.508 120.400 0.086 0.000 2.117 174 D HA -0.143 4.500 4.640 0.004 0.000 0.197 174 D C 1.693 178.018 176.300 0.041 0.000 0.987 174 D CA 1.192 55.231 54.000 0.065 0.000 0.829 174 D CB -0.054 40.773 40.800 0.046 0.000 0.961 174 D HN 0.293 nan 8.370 nan 0.000 0.460 175 E N -0.679 119.517 120.200 -0.007 0.000 2.106 175 E HA -0.169 4.183 4.350 0.004 0.000 0.192 175 E C 1.880 178.441 176.600 -0.065 0.000 0.984 175 E CA 0.362 56.721 56.400 -0.068 0.000 0.806 175 E CB -0.127 29.484 29.700 -0.147 0.000 0.750 175 E HN 0.326 nan 8.360 nan 0.000 0.458 176 Y N 1.820 122.018 120.300 -0.170 0.000 2.128 176 Y HA -0.222 4.330 4.550 0.004 0.000 0.284 176 Y C 2.168 178.068 175.900 -0.001 0.000 1.154 176 Y CA 1.704 59.753 58.100 -0.087 0.000 1.149 176 Y CB 0.080 38.538 38.460 -0.003 0.000 0.976 176 Y HN -0.151 nan 8.280 nan 0.000 0.505 177 R N -0.446 120.216 120.500 0.269 0.000 2.115 177 R HA -0.175 4.168 4.340 0.004 0.000 0.230 177 R C 2.112 178.446 176.300 0.056 0.000 1.111 177 R CA 1.427 57.643 56.100 0.194 0.000 0.976 177 R CB -0.273 30.135 30.300 0.180 0.000 0.870 177 R HN 0.300 nan 8.270 nan 0.000 0.445 178 E N 1.409 121.618 120.200 0.016 0.000 2.106 178 E HA -0.154 4.199 4.350 0.004 0.000 0.192 178 E C 1.476 178.034 176.600 -0.070 0.000 0.984 178 E CA 1.504 57.890 56.400 -0.025 0.000 0.806 178 E CB 0.124 29.806 29.700 -0.029 0.000 0.750 178 E HN 0.142 nan 8.360 nan 0.000 0.458 179 K N -0.078 120.249 120.400 -0.120 0.000 2.057 179 K HA -0.102 4.220 4.320 0.004 0.000 0.207 179 K C 2.219 178.708 176.600 -0.185 0.000 1.049 179 K CA 1.401 57.576 56.287 -0.186 0.000 0.931 179 K CB -0.235 32.093 32.500 -0.287 0.000 0.714 179 K HN 0.181 nan 8.250 nan 0.000 0.440 180 L N 1.284 122.407 121.223 -0.166 0.000 2.012 180 L HA -0.253 4.090 4.340 0.004 0.000 0.210 180 L C 1.932 178.758 176.870 -0.072 0.000 1.073 180 L CA 1.120 55.894 54.840 -0.111 0.000 0.748 180 L CB -0.584 41.452 42.059 -0.038 0.000 0.891 180 L HN 0.247 nan 8.230 nan 0.000 0.431 181 N N 0.441 119.111 118.700 -0.049 0.000 2.223 181 N HA -0.169 4.574 4.740 0.004 0.000 0.185 181 N C 1.187 176.671 175.510 -0.045 0.000 1.016 181 N CA 1.337 54.366 53.050 -0.035 0.000 0.863 181 N CB -0.491 37.984 38.487 -0.020 0.000 0.983 181 N HN 0.517 nan 8.380 nan 0.000 0.429 182 N N -0.273 118.388 118.700 -0.066 0.000 2.280 182 N HA 0.071 4.814 4.740 0.004 0.000 0.192 182 N C -0.325 175.132 175.510 -0.089 0.000 1.109 182 N CA -0.310 52.698 53.050 -0.070 0.000 0.855 182 N CB 0.488 38.930 38.487 -0.075 0.000 0.974 182 N HN 0.037 nan 8.380 nan 0.000 0.482 183 L N 2.126 123.287 121.223 -0.104 0.000 2.418 183 L HA 0.098 4.441 4.340 0.004 0.000 0.274 183 L C 0.345 177.175 176.870 -0.066 0.000 1.135 183 L CA -0.018 54.742 54.840 -0.133 0.000 0.870 183 L CB 0.261 42.226 42.059 -0.158 0.000 1.154 183 L HN 0.072 nan 8.230 nan 0.000 0.462 184 E N 5.621 125.785 120.200 -0.061 0.000 2.299 184 E HA 0.353 4.705 4.350 0.004 0.000 0.272 184 E C -1.434 175.209 176.600 0.071 0.000 1.043 184 E CA -0.130 56.270 56.400 -0.000 0.000 0.895 184 E CB 0.431 30.130 29.700 -0.002 0.000 1.011 184 E HN 0.634 nan 8.360 nan 0.000 0.432 185 L N 3.206 124.472 121.223 0.072 0.000 2.445 185 L HA 0.275 4.617 4.340 0.004 0.000 0.262 185 L C 0.068 176.978 176.870 0.065 0.000 0.974 185 L CA -0.952 53.950 54.840 0.104 0.000 0.822 185 L CB 2.140 44.261 42.059 0.104 0.000 1.339 185 L HN 0.566 nan 8.230 nan 0.000 0.409 186 S N -0.690 115.047 115.700 0.061 0.000 2.608 186 S HA 0.117 4.590 4.470 0.004 0.000 0.261 186 S C 0.470 175.092 174.600 0.037 0.000 1.314 186 S CA -0.478 57.745 58.200 0.038 0.000 0.992 186 S CB 0.984 64.201 63.200 0.027 0.000 0.935 186 S HN 0.633 nan 8.310 nan 0.000 0.564 187 D N 1.183 121.599 120.400 0.026 0.000 2.123 187 D HA -0.091 4.551 4.640 0.004 0.000 0.196 187 D C 1.838 178.157 176.300 0.032 0.000 0.992 187 D CA 1.761 55.776 54.000 0.026 0.000 0.833 187 D CB -0.453 40.358 40.800 0.018 0.000 0.954 187 D HN 0.756 nan 8.370 nan 0.000 0.455 188 E N 0.639 120.854 120.200 0.026 0.000 2.077 188 E HA -0.141 4.212 4.350 0.004 0.000 0.193 188 E C 2.196 178.828 176.600 0.054 0.000 0.989 188 E CA 0.824 57.239 56.400 0.025 0.000 0.800 188 E CB -0.167 29.532 29.700 -0.001 0.000 0.746 188 E HN 0.366 nan 8.360 nan 0.000 0.452 189 Q N 0.071 119.904 119.800 0.054 0.000 2.124 189 Q HA -0.143 4.199 4.340 0.004 0.000 0.202 189 Q C 2.299 178.366 176.000 0.111 0.000 0.977 189 Q CA 1.204 57.061 55.803 0.090 0.000 0.850 189 Q CB -0.112 28.668 28.738 0.070 0.000 0.901 189 Q HN 0.135 nan 8.270 nan 0.000 0.429 190 R N 0.974 121.522 120.500 0.080 0.000 2.066 190 R HA -0.156 4.187 4.340 0.004 0.000 0.232 190 R C 1.837 178.172 176.300 0.059 0.000 1.131 190 R CA 1.471 57.609 56.100 0.062 0.000 0.955 190 R CB 0.095 30.421 30.300 0.043 0.000 0.851 190 R HN 0.272 nan 8.270 nan 0.000 0.432 191 E N -1.018 119.221 120.200 0.066 0.000 2.085 191 E HA -0.269 4.084 4.350 0.004 0.000 0.194 191 E C 1.894 178.556 176.600 0.104 0.000 0.994 191 E CA 1.601 58.041 56.400 0.067 0.000 0.801 191 E CB -0.213 29.523 29.700 0.060 0.000 0.743 191 E HN 0.446 nan 8.360 nan 0.000 0.453 192 H N 0.811 119.890 119.070 0.014 0.000 2.357 192 H HA -0.053 4.505 4.556 0.003 0.000 0.301 192 H C 2.022 177.368 175.328 0.030 0.000 1.082 192 H CA 1.373 57.432 56.048 0.018 0.000 1.342 192 H CB -0.274 29.492 29.762 0.008 0.000 1.389 192 H HN 0.111 nan 8.280 nan 0.000 0.511 193 L N -0.380 120.819 121.223 -0.039 0.000 2.012 193 L HA -0.176 4.167 4.340 0.004 0.000 0.210 193 L C 2.170 178.997 176.870 -0.072 0.000 1.073 193 L CA 1.410 56.201 54.840 -0.082 0.000 0.748 193 L CB -0.282 41.780 42.059 0.006 0.000 0.891 193 L HN 0.322 nan 8.230 nan 0.000 0.431 194 L N -0.309 120.898 121.223 -0.027 0.000 2.017 194 L HA -0.248 4.095 4.340 0.004 0.000 0.208 194 L C 2.768 179.630 176.870 -0.014 0.000 1.073 194 L CA 1.309 56.139 54.840 -0.015 0.000 0.745 194 L CB -0.810 41.251 42.059 0.004 0.000 0.894 194 L HN 0.289 nan 8.230 nan 0.000 0.432 195 K N 0.710 121.105 120.400 -0.008 0.000 2.020 195 K HA -0.281 4.042 4.320 0.004 0.000 0.212 195 K C 2.042 178.621 176.600 -0.035 0.000 1.050 195 K CA 2.139 58.426 56.287 0.001 0.000 0.929 195 K CB -0.090 32.442 32.500 0.053 0.000 0.714 195 K HN 0.142 nan 8.250 nan 0.000 0.443 196 E N 0.149 120.288 120.200 -0.102 0.000 2.153 196 E HA -0.092 4.260 4.350 0.004 0.000 0.194 196 E C 1.665 178.167 176.600 -0.163 0.000 0.988 196 E CA 1.413 57.747 56.400 -0.109 0.000 0.811 196 E CB -0.226 29.368 29.700 -0.177 0.000 0.746 196 E HN 0.396 nan 8.360 nan 0.000 0.466 197 A N -0.584 122.162 122.820 -0.123 0.000 1.902 197 A HA -0.169 4.154 4.320 0.004 0.000 0.217 197 A C 2.444 180.023 177.584 -0.008 0.000 1.181 197 A CA 1.988 53.961 52.037 -0.108 0.000 0.623 197 A CB -0.990 18.008 19.000 -0.003 0.000 0.818 197 A HN 0.327 nan 8.150 nan 0.000 0.443 198 T N 0.132 114.721 114.554 0.058 0.000 2.746 198 T HA -0.124 4.228 4.350 0.004 0.000 0.267 198 T C 1.537 176.237 174.700 -0.000 0.000 1.039 198 T CA 1.632 63.797 62.100 0.109 0.000 1.142 198 T CB -0.445 68.456 68.868 0.056 0.000 0.866 198 T HN 0.464 nan 8.240 nan 0.000 0.444 199 D N 1.228 121.574 120.400 -0.090 0.000 2.123 199 D HA -0.047 4.596 4.640 0.004 0.000 0.196 199 D C 2.282 178.446 176.300 -0.227 0.000 0.992 199 D CA 1.236 55.110 54.000 -0.210 0.000 0.833 199 D CB -0.487 40.258 40.800 -0.092 0.000 0.954 199 D HN 0.405 nan 8.370 nan 0.000 0.455 200 A N 0.021 122.709 122.820 -0.220 0.000 1.877 200 A HA -0.167 4.155 4.320 0.004 0.000 0.216 200 A C 2.160 179.529 177.584 -0.360 0.000 1.186 200 A CA 1.073 52.904 52.037 -0.344 0.000 0.620 200 A CB -1.090 17.459 19.000 -0.751 0.000 0.822 200 A HN 0.206 nan 8.150 nan 0.000 0.443 201 F N -0.181 119.646 119.950 -0.204 0.000 2.134 201 F HA -0.184 4.346 4.527 0.005 0.000 0.299 201 F C 2.447 178.155 175.800 -0.153 0.000 1.097 201 F CA 1.483 59.382 58.000 -0.168 0.000 1.264 201 F CB -0.354 38.581 39.000 -0.108 0.000 1.001 201 F HN 0.041 nan 8.300 nan 0.000 0.479 202 V N -0.448 119.457 119.914 -0.015 0.000 2.343 202 V HA -0.315 3.808 4.120 0.004 0.000 0.247 202 V C 2.087 178.042 176.094 -0.232 0.000 1.051 202 V CA 1.742 63.972 62.300 -0.117 0.000 1.036 202 V CB -0.855 30.823 31.823 -0.242 0.000 0.654 202 V HN 0.237 nan 8.190 nan 0.000 0.451 203 F N 0.606 120.362 119.950 -0.323 0.000 2.091 203 F HA -0.215 4.316 4.527 0.006 0.000 0.299 203 F C 2.560 177.981 175.800 -0.633 0.000 1.103 203 F CA 1.879 59.546 58.000 -0.555 0.000 1.228 203 F CB -0.445 37.947 39.000 -1.013 0.000 0.984 203 F HN 0.200 nan 8.300 nan 0.000 0.477 204 N N -0.813 117.600 118.700 -0.478 0.000 2.188 204 N HA -0.225 4.518 4.740 0.004 0.000 0.184 204 N C 1.789 177.026 175.510 -0.455 0.000 1.018 204 N CA 1.269 53.994 53.050 -0.542 0.000 0.858 204 N CB -0.667 37.547 38.487 -0.456 0.000 0.989 204 N HN 0.493 nan 8.380 nan 0.000 0.426 205 H N 0.883 119.823 119.070 -0.216 0.000 2.319 205 H HA -0.095 4.464 4.556 0.004 0.000 0.299 205 H C 1.737 177.057 175.328 -0.014 0.000 1.092 205 H CA 1.178 57.229 56.048 0.005 0.000 1.302 205 H CB 0.451 30.245 29.762 0.054 0.000 1.373 205 H HN 0.117 nan 8.280 nan 0.000 0.497 206 Q N 0.194 120.003 119.800 0.016 0.000 2.167 206 Q HA -0.096 4.246 4.340 0.004 0.000 0.202 206 Q C 2.666 178.662 176.000 -0.007 0.000 0.970 206 Q CA 0.914 56.699 55.803 -0.029 0.000 0.855 206 Q CB -0.278 28.424 28.738 -0.060 0.000 0.911 206 Q HN 0.406 nan 8.270 nan 0.000 0.438 207 V N 0.715 120.572 119.914 -0.094 0.000 2.287 207 V HA -0.249 3.874 4.120 0.004 0.000 0.248 207 V C 2.061 178.142 176.094 -0.021 0.000 1.053 207 V CA 1.705 63.957 62.300 -0.080 0.000 1.027 207 V CB -0.752 30.983 31.823 -0.147 0.000 0.646 207 V HN 0.151 nan 8.190 nan 0.000 0.447 208 F N 0.970 120.961 119.950 0.069 0.000 2.126 208 F HA -0.131 4.399 4.527 0.006 0.000 0.299 208 F C 2.465 178.269 175.800 0.006 0.000 1.096 208 F CA 0.997 59.022 58.000 0.040 0.000 1.255 208 F CB -1.538 37.611 39.000 0.248 0.000 0.997 208 F HN 0.117 nan 8.300 nan 0.000 0.479 209 A N 0.034 123.019 122.820 0.274 0.000 1.902 209 A HA -0.193 4.130 4.320 0.004 0.000 0.217 209 A C 1.996 179.624 177.584 0.072 0.000 1.181 209 A CA 2.062 54.204 52.037 0.175 0.000 0.623 209 A CB -0.894 18.176 19.000 0.116 0.000 0.818 209 A HN 0.271 nan 8.150 nan 0.000 0.443 210 D N -0.107 120.309 120.400 0.028 0.000 2.144 210 D HA -0.084 4.559 4.640 0.004 0.000 0.199 210 D C 1.833 178.096 176.300 -0.062 0.000 0.984 210 D CA 0.847 54.844 54.000 -0.005 0.000 0.834 210 D CB -0.309 40.492 40.800 0.002 0.000 0.955 210 D HN 0.441 nan 8.370 nan 0.000 0.465 211 L N 0.190 121.299 121.223 -0.190 0.000 2.131 211 L HA -0.036 4.306 4.340 0.004 0.000 0.210 211 L C 2.397 179.112 176.870 -0.259 0.000 1.092 211 L CA 1.190 55.771 54.840 -0.431 0.000 0.759 211 L CB -0.388 40.992 42.059 -1.131 0.000 0.903 211 L HN 0.086 nan 8.230 nan 0.000 0.435 212 G N -0.140 108.626 108.800 -0.057 0.000 2.534 212 G HA2 -0.083 3.880 3.960 0.004 0.000 0.217 212 G HA3 -0.083 3.880 3.960 0.004 0.000 0.217 212 G C 0.933 175.900 174.900 0.112 0.000 1.128 212 G CA 0.815 46.023 45.100 0.181 0.000 0.784 212 G HN 0.370 nan 8.290 nan 0.000 0.542 213 K N 0.000 120.434 120.400 0.056 0.000 2.780 213 K HA 0.000 4.323 4.320 0.004 0.000 0.191 213 K CA 0.000 56.316 56.287 0.048 0.000 0.838 213 K CB 0.000 32.521 32.500 0.036 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543