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 2qoz_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N 1.474 122.696 121.223 -0.000 0.000 2.435 3 L HA -0.006 4.334 4.340 0.000 0.000 0.258 3 L C 1.145 178.014 176.870 -0.001 0.000 1.257 3 L CA 1.699 56.539 54.840 -0.001 0.000 0.823 3 L CB 0.002 42.060 42.059 -0.001 0.000 1.111 3 L HN 0.480 nan 8.230 nan 0.000 0.543 4 N N -1.735 116.965 118.700 -0.001 0.000 3.078 4 N HA -0.382 4.358 4.740 0.000 0.000 0.221 4 N C 1.279 176.789 175.510 -0.001 0.000 0.163 4 N CA 1.574 54.623 53.050 -0.001 0.000 3.866 4 N CB -1.229 37.258 38.487 -0.000 0.000 1.005 4 N HN 0.898 nan 8.380 nan 0.000 0.246 5 T N 1.736 116.290 114.554 -0.001 0.000 2.701 5 T HA -0.230 4.120 4.350 0.000 0.000 0.265 5 T C 1.068 175.768 174.700 -0.001 0.000 1.032 5 T CA 1.905 64.005 62.100 -0.000 0.000 1.158 5 T CB -1.196 67.672 68.868 -0.000 0.000 0.854 5 T HN 0.525 nan 8.240 nan 0.000 0.463 6 L N 0.751 121.974 121.223 -0.001 0.000 2.361 6 L HA 0.650 4.990 4.340 0.000 0.000 0.278 6 L C -0.582 176.288 176.870 -0.001 0.000 1.113 6 L CA -0.759 54.081 54.840 -0.001 0.000 0.849 6 L CB 0.690 42.748 42.059 -0.001 0.000 1.155 6 L HN 0.036 nan 8.230 nan 0.000 0.452 7 S N 2.368 118.068 115.700 -0.001 0.000 2.638 7 S HA 0.735 5.205 4.470 0.000 0.000 0.302 7 S C -2.121 172.478 174.600 -0.001 0.000 1.096 7 S CA -0.937 57.262 58.200 -0.001 0.000 0.953 7 S CB 1.516 64.715 63.200 -0.001 0.000 1.107 7 S HN 0.657 nan 8.310 nan 0.000 0.503 8 P HA 0.418 nan 4.420 nan 0.000 0.271 8 P C -0.175 177.124 177.300 -0.001 0.000 1.244 8 P CA -0.415 62.685 63.100 -0.001 0.000 0.793 8 P CB 0.088 31.787 31.700 -0.001 0.000 0.984 9 A N 0.595 123.415 122.820 -0.001 0.000 2.251 9 A HA 0.166 4.486 4.320 0.000 0.000 0.277 9 A C 0.262 177.846 177.584 -0.001 0.000 1.313 9 A CA 0.221 52.258 52.037 -0.001 0.000 0.813 9 A CB -0.313 18.687 19.000 -0.001 0.000 1.210 9 A HN 0.522 nan 8.150 nan 0.000 0.509 10 E N -1.228 118.971 120.200 -0.001 0.000 2.070 10 E HA 0.482 4.832 4.350 0.000 0.000 0.261 10 E C 0.374 176.973 176.600 -0.001 0.000 0.926 10 E CA 0.632 57.032 56.400 -0.001 0.000 0.760 10 E CB 0.178 29.878 29.700 -0.001 0.000 1.133 10 E HN 1.216 nan 8.360 nan 0.000 0.420 11 G N 2.247 111.047 108.800 -0.001 0.000 2.624 11 G HA2 -0.227 3.733 3.960 0.000 0.000 0.190 11 G HA3 -0.227 3.733 3.960 0.000 0.000 0.190 11 G C 1.368 176.267 174.900 -0.001 0.000 1.008 11 G CA 0.192 45.291 45.100 -0.001 0.000 0.731 11 G HN 0.406 nan 8.290 nan 0.000 0.478 12 S N 0.785 116.484 115.700 -0.001 0.000 2.365 12 S HA -0.022 4.448 4.470 0.000 0.000 0.221 12 S C 1.057 175.657 174.600 -0.001 0.000 1.037 12 S CA 1.309 59.508 58.200 -0.001 0.000 1.060 12 S CB -0.125 63.075 63.200 -0.001 0.000 0.974 12 S HN 0.466 nan 8.310 nan 0.000 0.427 13 K N 2.054 122.453 120.400 -0.001 0.000 2.276 13 K HA 0.285 4.605 4.320 0.000 0.000 0.285 13 K C -0.060 176.539 176.600 -0.001 0.000 1.062 13 K CA -0.091 56.195 56.287 -0.001 0.000 0.918 13 K CB 0.841 33.341 32.500 -0.001 0.000 1.055 13 K HN 0.025 nan 8.250 nan 0.000 0.477 14 K N 1.750 122.149 120.400 -0.002 0.000 2.618 14 K HA 0.187 4.507 4.320 0.000 0.000 0.207 14 K C 0.731 177.330 176.600 -0.002 0.000 1.058 14 K CA 0.010 56.296 56.287 -0.002 0.000 1.086 14 K CB 0.181 32.680 32.500 -0.002 0.000 0.827 14 K HN 0.699 nan 8.250 nan 0.000 0.481 15 A N 0.817 123.636 122.820 -0.002 0.000 4.832 15 A HA -0.231 4.089 4.320 0.000 0.000 0.351 15 A C 0.887 178.470 177.584 -0.002 0.000 1.699 15 A CA 1.799 53.835 52.037 -0.002 0.000 0.731 15 A CB -1.768 17.230 19.000 -0.002 0.000 1.480 15 A HN 0.817 nan 8.150 nan 0.000 0.447 16 G N -2.020 106.779 108.800 -0.003 0.000 2.339 16 G HA2 0.549 4.509 3.960 0.000 0.000 0.381 16 G HA3 0.549 4.509 3.960 0.000 0.000 0.381 16 G C -0.420 174.478 174.900 -0.004 0.000 1.400 16 G CA 0.544 45.642 45.100 -0.003 0.000 1.002 16 G HN 1.869 nan 8.290 nan 0.000 0.633 17 K N -0.630 119.767 120.400 -0.004 0.000 2.159 17 K HA 0.602 4.922 4.320 0.000 0.000 0.242 17 K C 0.545 177.142 176.600 -0.005 0.000 1.043 17 K CA -0.096 56.188 56.287 -0.005 0.000 0.856 17 K CB 0.840 33.337 32.500 -0.005 0.000 1.072 17 K HN 0.507 nan 8.250 nan 0.000 0.514 18 R N -0.763 119.734 120.500 -0.006 0.000 4.528 18 R HA 0.202 4.542 4.340 0.000 0.000 0.121 18 R C -0.458 175.838 176.300 -0.007 0.000 0.727 18 R CA 0.017 56.114 56.100 -0.006 0.000 0.977 18 R CB -0.693 29.604 30.300 -0.005 0.000 1.506 18 R HN 0.649 nan 8.270 nan 0.000 0.428 19 L N 0.377 121.594 121.223 -0.009 0.000 0.809 19 L HA -0.161 4.179 4.340 0.000 0.000 0.364 19 L C 0.549 177.413 176.870 -0.009 0.000 1.004 19 L CA 1.028 55.861 54.840 -0.011 0.000 1.222 19 L CB -1.244 40.809 42.059 -0.011 0.000 0.271 19 L HN 0.708 nan 8.230 nan 0.000 0.176 20 G N 1.066 109.859 108.800 -0.011 0.000 2.182 20 G HA2 -0.245 3.715 3.960 0.000 0.000 0.248 20 G HA3 -0.245 3.715 3.960 0.000 0.000 0.248 20 G C 0.182 175.078 174.900 -0.006 0.000 1.042 20 G CA 0.201 45.296 45.100 -0.008 0.000 0.775 20 G HN 0.659 nan 8.290 nan 0.000 0.501 21 R N 0.027 120.524 120.500 -0.006 0.000 2.738 21 R HA 0.548 4.888 4.340 0.000 0.000 0.280 21 R C 0.904 177.201 176.300 -0.005 0.000 1.456 21 R CA -0.156 55.941 56.100 -0.005 0.000 1.612 21 R CB 0.234 30.531 30.300 -0.004 0.000 1.286 21 R HN 1.788 nan 8.270 nan 0.000 0.660 22 G N 1.001 109.799 108.800 -0.004 0.000 2.825 22 G HA2 -0.288 3.672 3.960 0.000 0.000 0.684 22 G HA3 -0.288 3.672 3.960 0.000 0.000 0.684 22 G C 0.902 175.799 174.900 -0.005 0.000 1.528 22 G CA -0.431 44.667 45.100 -0.003 0.000 0.963 22 G HN 0.257 nan 8.290 nan 0.000 0.577 23 I N 2.176 122.743 120.570 -0.004 0.000 2.151 23 I HA -0.100 4.070 4.170 0.000 0.000 0.243 23 I C 3.205 179.318 176.117 -0.006 0.000 1.080 23 I CA 2.770 64.067 61.300 -0.006 0.000 1.339 23 I CB -0.975 37.024 38.000 -0.003 0.000 1.039 23 I HN 0.941 nan 8.210 nan 0.000 0.409 24 G N 0.266 109.064 108.800 -0.004 0.000 2.596 24 G HA2 -0.374 3.586 3.960 0.000 0.000 0.223 24 G HA3 -0.374 3.586 3.960 0.000 0.000 0.223 24 G C 1.684 176.581 174.900 -0.005 0.000 1.120 24 G CA 1.510 46.608 45.100 -0.004 0.000 0.752 24 G HN 0.561 nan 8.290 nan 0.000 0.596 25 S N 0.118 115.814 115.700 -0.006 0.000 2.571 25 S HA 0.231 4.701 4.470 0.000 0.000 0.245 25 S C 2.093 176.689 174.600 -0.008 0.000 0.976 25 S CA 0.986 59.182 58.200 -0.007 0.000 0.954 25 S CB -0.622 62.574 63.200 -0.007 0.000 0.756 25 S HN 1.790 nan 8.310 nan 0.000 0.535 26 G N 0.565 109.359 108.800 -0.009 0.000 2.220 26 G HA2 -0.258 3.702 3.960 0.000 0.000 0.269 26 G HA3 -0.258 3.702 3.960 0.000 0.000 0.269 26 G C -0.001 174.890 174.900 -0.014 0.000 0.977 26 G CA 0.490 45.584 45.100 -0.010 0.000 0.634 26 G HN 1.365 nan 8.290 nan 0.000 0.539 27 L N -2.581 118.633 121.223 -0.016 0.000 2.487 27 L HA 0.771 5.111 4.340 0.000 0.000 0.261 27 L C 0.834 177.691 176.870 -0.022 0.000 1.223 27 L CA -0.174 54.653 54.840 -0.023 0.000 0.883 27 L CB 0.126 42.172 42.059 -0.021 0.000 1.065 27 L HN 0.378 nan 8.230 nan 0.000 0.488 28 G N 1.613 110.399 108.800 -0.023 0.000 3.078 28 G HA2 0.134 4.094 3.960 0.000 0.000 0.163 28 G HA3 0.134 4.094 3.960 0.000 0.000 0.163 28 G C 0.215 175.100 174.900 -0.025 0.000 1.894 28 G CA 0.091 45.179 45.100 -0.019 0.000 0.951 28 G HN 0.749 nan 8.290 nan 0.000 0.446 29 K N -0.699 119.686 120.400 -0.025 0.000 2.274 29 K HA 0.154 4.474 4.320 0.000 0.000 0.255 29 K C 0.978 177.546 176.600 -0.053 0.000 1.005 29 K CA 1.271 57.542 56.287 -0.026 0.000 0.864 29 K CB -0.122 32.370 32.500 -0.013 0.000 1.013 29 K HN 1.090 nan 8.250 nan 0.000 0.519 30 T N -3.987 110.538 114.554 -0.048 0.000 8.413 30 T HA -0.249 4.101 4.350 0.000 0.000 0.334 30 T C 1.062 175.729 174.700 -0.055 0.000 1.928 30 T CA 1.855 63.913 62.100 -0.069 0.000 2.815 30 T CB -2.598 66.168 68.868 -0.170 0.000 2.611 30 T HN 2.040 nan 8.240 nan 0.000 1.239 31 G N 1.439 110.214 108.800 -0.041 0.000 2.441 31 G HA2 0.219 4.179 3.960 0.000 0.000 0.298 31 G HA3 0.219 4.179 3.960 0.000 0.000 0.298 31 G C 1.723 176.602 174.900 -0.035 0.000 0.949 31 G CA 0.734 45.816 45.100 -0.031 0.000 1.072 31 G HN 2.479 nan 8.290 nan 0.000 0.512 32 G N -0.197 108.574 108.800 -0.049 0.000 2.379 32 G HA2 -0.255 3.705 3.960 0.000 0.000 0.297 32 G HA3 -0.255 3.705 3.960 0.000 0.000 0.297 32 G C 0.996 175.873 174.900 -0.038 0.000 1.004 32 G CA 1.290 46.362 45.100 -0.046 0.000 0.921 32 G HN 1.880 nan 8.290 nan 0.000 0.511 33 R N -0.681 119.793 120.500 -0.044 0.000 2.509 33 R HA 0.535 4.875 4.340 0.000 0.000 0.297 33 R C 0.986 177.271 176.300 -0.025 0.000 0.951 33 R CA 0.629 56.714 56.100 -0.026 0.000 1.103 33 R CB 0.412 30.703 30.300 -0.016 0.000 1.283 33 R HN 1.740 nan 8.270 nan 0.000 0.534 34 G N 0.575 109.342 108.800 -0.054 0.000 2.498 34 G HA2 -0.184 3.776 3.960 0.000 0.000 0.651 34 G HA3 -0.184 3.776 3.960 0.000 0.000 0.651 34 G C -1.717 173.158 174.900 -0.043 0.000 1.284 34 G CA -0.778 44.300 45.100 -0.037 0.000 0.950 34 G HN 0.410 nan 8.290 nan 0.000 0.511 35 H N 1.044 120.118 119.070 0.005 0.000 2.718 35 H HA 0.547 5.103 4.556 0.000 0.000 0.295 35 H C 0.426 175.758 175.328 0.006 0.000 1.051 35 H CA -0.177 55.874 56.048 0.005 0.000 1.260 35 H CB 0.587 30.352 29.762 0.004 0.000 1.403 35 H HN 0.835 nan 8.280 nan 0.000 0.488 36 K N 1.447 121.941 120.400 0.156 0.000 0.847 36 K HA -0.145 4.175 4.320 0.000 0.000 0.800 36 K C 0.021 176.656 176.600 0.059 0.000 2.306 36 K CA 0.872 57.208 56.287 0.081 0.000 1.514 36 K CB -0.374 32.156 32.500 0.050 0.000 2.737 36 K HN 1.016 nan 8.250 nan 0.000 0.219 37 G N -0.114 108.711 108.800 0.041 0.000 2.612 37 G HA2 -0.194 3.766 3.960 0.000 0.000 0.686 37 G HA3 -0.194 3.766 3.960 0.000 0.000 0.686 37 G C 0.103 175.024 174.900 0.035 0.000 1.274 37 G CA 0.591 45.713 45.100 0.036 0.000 0.849 37 G HN 0.715 nan 8.290 nan 0.000 0.595 38 Q N -0.117 119.704 119.800 0.035 0.000 2.119 38 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 38 Q C 2.357 178.377 176.000 0.034 0.000 0.972 38 Q CA 1.629 57.453 55.803 0.036 0.000 0.847 38 Q CB -0.201 28.564 28.738 0.044 0.000 0.903 38 Q HN 0.480 nan 8.270 nan 0.000 0.433 39 K N 0.930 121.351 120.400 0.035 0.000 2.293 39 K HA -0.142 4.178 4.320 0.000 0.000 0.204 39 K C 1.776 178.390 176.600 0.024 0.000 1.045 39 K CA 1.214 57.520 56.287 0.031 0.000 0.933 39 K CB -0.321 32.197 32.500 0.029 0.000 0.736 39 K HN 0.422 nan 8.250 nan 0.000 0.463 40 S N -0.453 115.262 115.700 0.025 0.000 2.354 40 S HA 0.255 4.725 4.470 0.000 0.000 0.209 40 S C 0.236 174.847 174.600 0.019 0.000 1.248 40 S CA -0.640 57.573 58.200 0.021 0.000 1.211 40 S CB 0.613 63.830 63.200 0.027 0.000 0.896 40 S HN 0.151 nan 8.310 nan 0.000 0.447 41 R N 0.146 120.658 120.500 0.019 0.000 3.646 41 R HA -0.129 4.211 4.340 0.000 0.000 0.562 41 R C -0.122 176.185 176.300 0.011 0.000 0.241 41 R CA 0.980 57.089 56.100 0.016 0.000 1.740 41 R CB -2.501 27.809 30.300 0.017 0.000 0.962 41 R HN 1.190 nan 8.270 nan 0.000 0.584 42 S N -0.274 115.431 115.700 0.009 0.000 2.430 42 S HA 0.489 4.959 4.470 0.000 0.000 0.289 42 S C 1.172 175.775 174.600 0.005 0.000 1.143 42 S CA 0.310 58.514 58.200 0.006 0.000 1.067 42 S CB 1.499 64.702 63.200 0.005 0.000 0.964 42 S HN 1.624 nan 8.310 nan 0.000 0.485 43 G N 2.682 111.485 108.800 0.005 0.000 2.200 43 G HA2 -0.199 3.761 3.960 0.000 0.000 0.267 43 G HA3 -0.199 3.761 3.960 0.000 0.000 0.267 43 G C 0.525 175.429 174.900 0.006 0.000 0.993 43 G CA -0.109 44.993 45.100 0.004 0.000 0.701 43 G HN 1.497 nan 8.290 nan 0.000 0.524 44 G N 0.127 108.933 108.800 0.010 0.000 2.588 44 G HA2 0.650 4.610 3.960 0.000 0.000 0.297 44 G HA3 0.650 4.610 3.960 0.000 0.000 0.297 44 G C 0.498 175.411 174.900 0.022 0.000 0.874 44 G CA 0.730 45.839 45.100 0.016 0.000 1.607 44 G HN 1.259 nan 8.290 nan 0.000 0.486 45 G N -0.254 108.560 108.800 0.022 0.000 2.687 45 G HA2 0.715 4.675 3.960 0.000 0.000 0.291 45 G HA3 0.715 4.675 3.960 0.000 0.000 0.291 45 G C -0.890 174.035 174.900 0.042 0.000 1.420 45 G CA -0.179 44.941 45.100 0.034 0.000 0.796 45 G HN 1.077 nan 8.290 nan 0.000 0.485 46 V N -1.194 118.762 119.914 0.070 0.000 2.547 46 V HA 0.791 4.911 4.120 0.000 0.000 0.299 46 V C 0.462 176.588 176.094 0.054 0.000 1.040 46 V CA -1.199 61.162 62.300 0.101 0.000 0.913 46 V CB 1.153 33.140 31.823 0.273 0.000 0.992 46 V HN 1.138 nan 8.190 nan 0.000 0.449 47 R N 2.822 123.297 120.500 -0.041 0.000 2.784 47 R HA 0.328 4.668 4.340 0.000 0.000 0.266 47 R C 0.077 176.394 176.300 0.028 0.000 1.044 47 R CA -0.429 55.639 56.100 -0.052 0.000 1.151 47 R CB 0.166 30.379 30.300 -0.146 0.000 1.037 47 R HN 0.753 nan 8.270 nan 0.000 0.478 48 R N 0.811 121.314 120.500 0.005 0.000 2.756 48 R HA 0.176 4.516 4.340 0.000 0.000 0.264 48 R C 0.539 176.872 176.300 0.055 0.000 1.026 48 R CA 0.788 56.897 56.100 0.014 0.000 1.121 48 R CB -0.071 30.203 30.300 -0.044 0.000 0.999 48 R HN 0.950 nan 8.270 nan 0.000 0.449 49 G N 1.721 110.564 108.800 0.071 0.000 2.290 49 G HA2 -0.294 3.666 3.960 0.000 0.000 0.270 49 G HA3 -0.294 3.666 3.960 0.000 0.000 0.270 49 G C -0.454 174.686 174.900 0.400 0.000 0.891 49 G CA 0.249 45.448 45.100 0.164 0.000 1.321 49 G HN 0.614 nan 8.290 nan 0.000 0.425 50 F N 0.887 120.908 119.950 0.118 0.000 2.710 50 F HA 0.360 4.887 4.527 -0.000 0.000 0.345 50 F C 0.680 176.518 175.800 0.064 0.000 1.362 50 F CA -1.017 57.044 58.000 0.101 0.000 1.175 50 F CB 0.755 39.795 39.000 0.067 0.000 1.561 50 F HN 0.267 nan 8.300 nan 0.000 0.593 51 E N 3.444 123.627 120.200 -0.027 0.000 2.026 51 E HA 0.150 4.500 4.350 0.000 0.000 0.249 51 E C 1.214 177.599 176.600 -0.358 0.000 1.273 51 E CA 1.110 57.426 56.400 -0.140 0.000 0.991 51 E CB -0.016 29.649 29.700 -0.059 0.000 1.076 51 E HN 0.944 nan 8.360 nan 0.000 0.438 52 G N 3.067 111.587 108.800 -0.466 0.000 2.793 52 G HA2 -0.415 3.545 3.960 0.000 0.000 0.334 52 G HA3 -0.415 3.545 3.960 0.000 0.000 0.334 52 G C 0.848 175.192 174.900 -0.927 0.000 1.186 52 G CA 0.226 45.014 45.100 -0.520 0.000 0.960 52 G HN 0.707 nan 8.290 nan 0.000 0.562 53 G N -0.155 108.333 108.800 -0.519 0.000 2.626 53 G HA2 0.486 4.446 3.960 0.000 0.000 0.193 53 G HA3 0.486 4.446 3.960 0.000 0.000 0.193 53 G C 0.751 175.565 174.900 -0.143 0.000 1.195 53 G CA 1.130 46.026 45.100 -0.341 0.000 0.864 53 G HN 1.098 nan 8.290 nan 0.000 0.790 54 Q N -0.229 119.482 119.800 -0.148 0.000 2.967 54 Q HA 0.387 4.727 4.340 0.000 0.000 0.201 54 Q C 0.124 176.086 176.000 -0.063 0.000 1.148 54 Q CA -0.294 55.459 55.803 -0.083 0.000 1.177 54 Q CB 0.427 29.116 28.738 -0.081 0.000 1.323 54 Q HN 0.077 nan 8.270 nan 0.000 0.676 55 M N 1.809 121.374 119.600 -0.058 0.000 2.292 55 M HA 0.210 4.690 4.480 0.000 0.000 0.342 55 M C -2.327 173.915 176.300 -0.096 0.000 1.538 55 M CA -1.938 53.318 55.300 -0.074 0.000 1.163 55 M CB 0.486 33.042 32.600 -0.074 0.000 1.823 55 M HN 0.399 nan 8.290 nan 0.000 0.462 56 P HA -0.117 nan 4.420 nan 0.000 0.270 56 P C 0.530 177.746 177.300 -0.141 0.000 1.221 56 P CA -0.168 62.853 63.100 -0.132 0.000 0.788 56 P CB 0.429 31.931 31.700 -0.329 0.000 0.904 57 L N 2.546 123.771 121.223 0.003 0.000 2.217 57 L HA -0.087 4.253 4.340 0.000 0.000 0.211 57 L C 1.384 178.278 176.870 0.040 0.000 1.107 57 L CA 1.463 56.319 54.840 0.027 0.000 0.783 57 L CB -1.497 40.608 42.059 0.078 0.000 0.919 57 L HN 0.446 nan 8.230 nan 0.000 0.442 58 Y N -2.597 117.702 120.300 -0.001 0.000 2.547 58 Y HA 0.430 4.980 4.550 -0.000 0.000 0.325 58 Y C 1.417 177.307 175.900 -0.017 0.000 1.165 58 Y CA -0.363 57.729 58.100 -0.013 0.000 1.300 58 Y CB -0.372 38.088 38.460 -0.001 0.000 1.126 58 Y HN -0.029 nan 8.280 nan 0.000 0.513 59 R N -0.185 120.134 120.500 -0.302 0.000 2.676 59 R HA 0.224 4.564 4.340 0.000 0.000 0.241 59 R C 1.417 177.626 176.300 -0.152 0.000 0.964 59 R CA 0.100 56.034 56.100 -0.277 0.000 1.054 59 R CB 0.189 30.250 30.300 -0.399 0.000 1.603 59 R HN 0.374 nan 8.270 nan 0.000 0.577 60 R N 0.247 120.673 120.500 -0.122 0.000 2.161 60 R HA 0.154 4.494 4.340 0.000 0.000 0.213 60 R C -0.089 176.171 176.300 -0.066 0.000 1.055 60 R CA 0.504 56.556 56.100 -0.080 0.000 0.996 60 R CB 0.155 30.418 30.300 -0.062 0.000 0.901 60 R HN -0.172 nan 8.270 nan 0.000 0.456 61 L N 2.083 123.265 121.223 -0.070 0.000 2.264 61 L HA 0.322 4.662 4.340 0.000 0.000 0.289 61 L C -1.911 174.885 176.870 -0.123 0.000 1.044 61 L CA -2.227 52.564 54.840 -0.082 0.000 0.807 61 L CB 0.519 42.534 42.059 -0.072 0.000 1.192 61 L HN -0.153 nan 8.230 nan 0.000 0.425 62 P HA 0.100 nan 4.420 nan 0.000 0.271 62 P C -0.944 176.190 177.300 -0.277 0.000 1.233 62 P CA -0.227 62.785 63.100 -0.146 0.000 0.795 62 P CB 0.299 31.940 31.700 -0.097 0.000 0.936 63 K N 1.157 121.425 120.400 -0.221 0.000 2.394 63 K HA 0.393 4.713 4.320 0.000 0.000 0.260 63 K C -0.886 175.634 176.600 -0.133 0.000 0.967 63 K CA -0.614 55.506 56.287 -0.278 0.000 0.855 63 K CB 0.631 33.067 32.500 -0.107 0.000 1.101 63 K HN 0.225 nan 8.250 nan 0.000 0.433 64 F N 1.253 121.231 119.950 0.046 0.000 2.560 64 F HA 0.400 4.927 4.527 0.000 0.000 0.338 64 F C 0.690 176.537 175.800 0.079 0.000 1.201 64 F CA -1.719 56.316 58.000 0.058 0.000 1.291 64 F CB -0.549 38.483 39.000 0.053 0.000 1.627 64 F HN 0.671 nan 8.300 nan 0.000 0.588 65 G N 0.802 109.786 108.800 0.307 0.000 2.504 65 G HA2 0.233 4.193 3.960 0.000 0.000 0.291 65 G HA3 0.233 4.193 3.960 0.000 0.000 0.291 65 G C -0.654 174.444 174.900 0.330 0.000 1.345 65 G CA 0.062 45.319 45.100 0.261 0.000 1.090 65 G HN 0.920 nan 8.290 nan 0.000 0.591 66 F N -0.819 119.172 119.950 0.068 0.000 2.159 66 F HA -0.093 4.434 4.527 -0.000 0.000 0.522 66 F C 0.006 175.819 175.800 0.022 0.000 1.290 66 F CA -0.160 57.861 58.000 0.036 0.000 1.674 66 F CB -1.464 37.552 39.000 0.027 0.000 2.679 66 F HN 1.086 nan 8.300 nan 0.000 0.723 67 T N 3.128 117.520 114.554 -0.270 0.000 2.797 67 T HA 0.566 4.916 4.350 0.000 0.000 0.279 67 T C 1.117 175.491 174.700 -0.542 0.000 0.991 67 T CA -0.121 61.743 62.100 -0.393 0.000 0.979 67 T CB 1.613 70.400 68.868 -0.135 0.000 0.943 67 T HN 1.496 nan 8.240 nan 0.000 0.444 68 S N 2.996 118.359 115.700 -0.562 0.000 2.380 68 S HA -0.351 4.119 4.470 0.000 0.000 0.229 68 S C 1.868 176.368 174.600 -0.165 0.000 1.050 68 S CA 1.419 59.389 58.200 -0.383 0.000 1.100 68 S CB -0.794 62.253 63.200 -0.255 0.000 0.984 68 S HN 0.908 nan 8.310 nan 0.000 0.434 69 R N 0.692 121.122 120.500 -0.118 0.000 3.928 69 R HA -0.211 4.129 4.340 0.000 0.000 0.417 69 R C 1.385 177.662 176.300 -0.038 0.000 0.647 69 R CA 2.356 58.428 56.100 -0.047 0.000 1.610 69 R CB -1.911 28.388 30.300 -0.002 0.000 2.164 69 R HN 0.723 nan 8.270 nan 0.000 0.406 70 K N -0.592 119.768 120.400 -0.066 0.000 2.168 70 K HA 0.248 4.568 4.320 0.000 0.000 0.201 70 K C 1.601 178.138 176.600 -0.104 0.000 1.049 70 K CA 0.927 57.160 56.287 -0.090 0.000 0.974 70 K CB -0.050 32.366 32.500 -0.141 0.000 0.792 70 K HN 0.208 nan 8.250 nan 0.000 0.463 71 A N 0.754 123.506 122.820 -0.113 0.000 2.248 71 A HA 0.028 4.348 4.320 0.000 0.000 0.210 71 A C 1.931 179.486 177.584 -0.048 0.000 1.174 71 A CA 1.268 53.250 52.037 -0.092 0.000 0.750 71 A CB -0.511 18.426 19.000 -0.105 0.000 0.780 71 A HN 0.439 nan 8.150 nan 0.000 0.478 72 A N 0.372 123.169 122.820 -0.038 0.000 2.016 72 A HA 0.103 4.423 4.320 0.000 0.000 0.217 72 A C 1.824 179.419 177.584 0.018 0.000 1.162 72 A CA 1.188 53.217 52.037 -0.014 0.000 0.662 72 A CB -0.474 18.518 19.000 -0.014 0.000 0.812 72 A HN 0.961 nan 8.150 nan 0.000 0.450 73 I N -4.286 116.312 120.570 0.046 0.000 3.956 73 I HA 0.224 4.394 4.170 0.000 0.000 0.333 73 I C -0.205 176.000 176.117 0.148 0.000 1.302 73 I CA 0.013 61.373 61.300 0.100 0.000 1.122 73 I CB 0.228 38.320 38.000 0.153 0.000 1.013 73 I HN -0.121 nan 8.210 nan 0.000 0.405 74 T N 3.020 117.636 114.554 0.103 0.000 2.733 74 T HA 0.679 5.029 4.350 0.000 0.000 0.294 74 T C 0.357 175.098 174.700 0.069 0.000 0.956 74 T CA -0.283 61.890 62.100 0.122 0.000 0.987 74 T CB 1.243 70.140 68.868 0.048 0.000 0.920 74 T HN 0.428 nan 8.240 nan 0.000 0.470 75 A N 3.102 125.966 122.820 0.073 0.000 2.242 75 A HA 0.664 4.984 4.320 0.000 0.000 0.304 75 A C 0.091 177.695 177.584 0.033 0.000 1.100 75 A CA -0.688 51.374 52.037 0.041 0.000 0.860 75 A CB 0.645 19.664 19.000 0.033 0.000 1.168 75 A HN 0.769 nan 8.150 nan 0.000 0.503 76 E N 0.756 120.968 120.200 0.020 0.000 2.331 76 E HA 0.437 4.787 4.350 0.000 0.000 0.243 76 E C -1.314 175.293 176.600 0.011 0.000 0.925 76 E CA -0.241 56.167 56.400 0.014 0.000 0.760 76 E CB 0.534 30.238 29.700 0.007 0.000 1.254 76 E HN 0.570 nan 8.360 nan 0.000 0.419 77 I N 3.626 124.204 120.570 0.012 0.000 2.575 77 I HA 0.204 4.374 4.170 0.000 0.000 0.285 77 I C 0.513 176.634 176.117 0.006 0.000 1.085 77 I CA -0.012 61.293 61.300 0.008 0.000 1.403 77 I CB 0.710 38.715 38.000 0.008 0.000 1.409 77 I HN 0.349 nan 8.210 nan 0.000 0.557 78 R N 5.445 125.947 120.500 0.004 0.000 2.589 78 R HA 0.367 4.707 4.340 0.000 0.000 0.293 78 R C 0.792 177.094 176.300 0.002 0.000 0.963 78 R CA -0.882 55.219 56.100 0.003 0.000 0.905 78 R CB 1.646 31.947 30.300 0.002 0.000 1.144 78 R HN 0.641 nan 8.270 nan 0.000 0.459 79 L N 1.431 122.655 121.223 0.002 0.000 2.137 79 L HA -0.287 4.053 4.340 0.000 0.000 0.213 79 L C 2.359 179.230 176.870 0.001 0.000 1.085 79 L CA 2.005 56.846 54.840 0.001 0.000 0.760 79 L CB -0.350 41.710 42.059 0.001 0.000 0.893 79 L HN 0.825 nan 8.230 nan 0.000 0.434 80 S N -1.038 114.663 115.700 0.001 0.000 2.387 80 S HA -0.158 4.312 4.470 0.000 0.000 0.230 80 S C 0.941 175.541 174.600 -0.000 0.000 1.035 80 S CA 0.957 59.157 58.200 0.000 0.000 1.014 80 S CB -0.453 62.747 63.200 0.000 0.000 0.836 80 S HN 0.386 nan 8.310 nan 0.000 0.466 81 D N 1.465 121.865 120.400 0.000 0.000 2.181 81 D HA 0.331 4.971 4.640 0.000 0.000 0.262 81 D C 1.630 177.929 176.300 -0.000 0.000 1.222 81 D CA 0.491 54.491 54.000 -0.000 0.000 0.993 81 D CB -0.271 40.529 40.800 0.000 0.000 1.160 81 D HN 0.302 nan 8.370 nan 0.000 0.528 82 L N -1.357 119.866 121.223 -0.001 0.000 3.530 82 L HA -0.349 3.991 4.340 0.000 0.000 0.357 82 L C 1.706 178.575 176.870 -0.002 0.000 2.051 82 L CA 1.979 56.818 54.840 -0.001 0.000 2.804 82 L CB -1.698 40.360 42.059 -0.001 0.000 1.640 82 L HN 0.479 nan 8.230 nan 0.000 0.757 83 A N 0.309 123.128 122.820 -0.001 0.000 2.264 83 A HA 0.006 4.326 4.320 0.000 0.000 0.207 83 A C 1.393 178.976 177.584 -0.002 0.000 1.196 83 A CA 1.629 53.666 52.037 -0.001 0.000 0.778 83 A CB -0.524 18.475 19.000 -0.001 0.000 0.779 83 A HN 0.701 nan 8.150 nan 0.000 0.483 84 K N -1.925 118.474 120.400 -0.002 0.000 2.603 84 K HA 0.254 4.574 4.320 0.000 0.000 0.195 84 K C 0.122 176.721 176.600 -0.003 0.000 1.213 84 K CA 0.020 56.306 56.287 -0.002 0.000 1.084 84 K CB -0.216 32.283 32.500 -0.002 0.000 0.981 84 K HN -0.004 nan 8.250 nan 0.000 0.577 85 V N 2.668 122.580 119.914 -0.003 0.000 3.513 85 V HA -0.039 4.081 4.120 0.000 0.000 0.311 85 V C -0.236 175.855 176.094 -0.004 0.000 1.218 85 V CA 0.904 63.202 62.300 -0.004 0.000 1.266 85 V CB -1.731 30.090 31.823 -0.004 0.000 1.074 85 V HN 0.665 nan 8.190 nan 0.000 0.421 86 E N 0.438 120.636 120.200 -0.004 0.000 3.439 86 E HA 0.016 4.366 4.350 0.000 0.000 0.149 86 E C 0.281 176.879 176.600 -0.004 0.000 1.846 86 E CA 1.358 57.756 56.400 -0.004 0.000 0.770 86 E CB -1.280 28.418 29.700 -0.004 0.000 1.082 86 E HN 1.521 nan 8.360 nan 0.000 0.357 87 G N 1.335 110.133 108.800 -0.003 0.000 2.498 87 G HA2 0.095 4.055 3.960 0.000 0.000 0.245 87 G HA3 0.095 4.055 3.960 0.000 0.000 0.245 87 G C 0.704 175.601 174.900 -0.004 0.000 1.204 87 G CA 0.243 45.341 45.100 -0.003 0.000 0.933 87 G HN 1.482 nan 8.290 nan 0.000 0.574 88 G N -2.091 106.707 108.800 -0.004 0.000 2.828 88 G HA2 0.681 4.641 3.960 0.000 0.000 0.244 88 G HA3 0.681 4.641 3.960 0.000 0.000 0.244 88 G C 0.815 175.712 174.900 -0.005 0.000 1.365 88 G CA 0.752 45.850 45.100 -0.004 0.000 1.041 88 G HN 2.367 nan 8.290 nan 0.000 0.560 89 V N -1.046 118.865 119.914 -0.005 0.000 5.008 89 V HA -0.188 3.932 4.120 0.000 0.000 0.396 89 V C 0.121 176.210 176.094 -0.007 0.000 0.688 89 V CA 0.148 62.444 62.300 -0.006 0.000 1.527 89 V CB -0.739 31.080 31.823 -0.007 0.000 1.817 89 V HN 0.768 nan 8.190 nan 0.000 0.473 90 V N 7.981 127.890 119.914 -0.007 0.000 2.242 90 V HA 0.141 4.261 4.120 0.000 0.000 0.242 90 V C 1.022 177.109 176.094 -0.012 0.000 1.240 90 V CA 0.454 62.749 62.300 -0.008 0.000 1.211 90 V CB 0.176 31.996 31.823 -0.006 0.000 1.338 90 V HN 0.952 nan 8.190 nan 0.000 0.499 91 D N 2.104 122.496 120.400 -0.014 0.000 2.341 91 D HA -0.013 4.627 4.640 0.000 0.000 0.235 91 D C 1.463 177.749 176.300 -0.024 0.000 1.265 91 D CA 0.051 54.040 54.000 -0.018 0.000 0.888 91 D CB 0.944 41.733 40.800 -0.018 0.000 1.192 91 D HN 0.330 nan 8.370 nan 0.000 0.462 92 L N 0.865 122.068 121.223 -0.033 0.000 2.043 92 L HA -0.211 4.129 4.340 0.000 0.000 0.212 92 L C 1.887 178.730 176.870 -0.044 0.000 1.075 92 L CA 1.215 56.026 54.840 -0.047 0.000 0.752 92 L CB -0.929 41.091 42.059 -0.065 0.000 0.891 92 L HN 0.392 nan 8.230 nan 0.000 0.432 93 N N -0.121 118.558 118.700 -0.036 0.000 2.349 93 N HA -0.074 4.666 4.740 0.000 0.000 0.216 93 N C 1.314 176.812 175.510 -0.020 0.000 1.025 93 N CA 1.346 54.379 53.050 -0.029 0.000 1.074 93 N CB -0.956 37.515 38.487 -0.027 0.000 1.323 93 N HN 0.349 nan 8.380 nan 0.000 0.560 94 T N 1.963 116.507 114.554 -0.017 0.000 12.652 94 T HA -0.338 4.012 4.350 0.000 0.000 0.418 94 T C 1.803 176.497 174.700 -0.010 0.000 1.442 94 T CA 3.027 65.119 62.100 -0.012 0.000 2.373 94 T CB -1.655 67.206 68.868 -0.012 0.000 2.832 94 T HN 0.276 nan 8.240 nan 0.000 0.758 95 L N 2.124 123.342 121.223 -0.009 0.000 2.129 95 L HA 0.028 4.368 4.340 0.000 0.000 0.212 95 L C 2.766 179.633 176.870 -0.006 0.000 1.087 95 L CA 2.364 57.200 54.840 -0.006 0.000 0.757 95 L CB -0.887 41.169 42.059 -0.005 0.000 0.896 95 L HN 0.400 nan 8.230 nan 0.000 0.434 96 K N 0.311 120.705 120.400 -0.009 0.000 2.044 96 K HA -0.186 4.134 4.320 0.000 0.000 0.210 96 K C 2.065 178.661 176.600 -0.007 0.000 1.049 96 K CA 1.639 57.921 56.287 -0.008 0.000 0.927 96 K CB -0.197 32.295 32.500 -0.013 0.000 0.713 96 K HN 0.402 nan 8.250 nan 0.000 0.443 97 A N -0.131 122.684 122.820 -0.008 0.000 2.178 97 A HA 0.190 4.510 4.320 0.000 0.000 0.211 97 A C 1.361 178.942 177.584 -0.005 0.000 1.157 97 A CA 0.821 52.855 52.037 -0.006 0.000 0.780 97 A CB 0.102 19.097 19.000 -0.007 0.000 0.828 97 A HN 0.310 nan 8.150 nan 0.000 0.476 98 A N 1.355 124.172 122.820 -0.005 0.000 2.988 98 A HA 0.398 4.718 4.320 0.000 0.000 0.288 98 A C 0.408 177.990 177.584 -0.003 0.000 1.385 98 A CA -0.096 51.939 52.037 -0.004 0.000 1.001 98 A CB -1.553 17.445 19.000 -0.004 0.000 1.071 98 A HN 0.940 nan 8.150 nan 0.000 0.608 99 N N -0.142 118.557 118.700 -0.003 0.000 2.725 99 N HA -0.219 4.521 4.740 0.000 0.000 0.280 99 N C -0.271 175.238 175.510 -0.001 0.000 1.017 99 N CA 1.329 54.378 53.050 -0.002 0.000 0.813 99 N CB -1.443 37.043 38.487 -0.002 0.000 0.931 99 N HN 0.722 nan 8.380 nan 0.000 0.570 100 I N -1.239 119.331 120.570 -0.001 0.000 2.870 100 I HA 0.173 4.343 4.170 0.000 0.000 0.312 100 I C -0.632 175.486 176.117 0.002 0.000 1.441 100 I CA -0.239 61.061 61.300 0.000 0.000 0.771 100 I CB -0.036 37.964 38.000 -0.000 0.000 2.166 100 I HN 0.308 nan 8.210 nan 0.000 0.739 101 I N 0.437 121.008 120.570 0.002 0.000 3.121 101 I HA 0.488 4.658 4.170 0.000 0.000 0.274 101 I C 0.605 176.726 176.117 0.006 0.000 1.011 101 I CA 0.909 62.212 61.300 0.004 0.000 1.782 101 I CB 0.710 38.710 38.000 0.001 0.000 1.850 101 I HN 0.157 nan 8.210 nan 0.000 0.382 102 G N 1.691 110.493 108.800 0.003 0.000 2.873 102 G HA2 0.056 4.016 3.960 0.000 0.000 0.507 102 G HA3 0.056 4.016 3.960 0.000 0.000 0.507 102 G C -0.159 174.742 174.900 0.003 0.000 1.440 102 G CA -0.538 44.565 45.100 0.005 0.000 1.016 102 G HN 0.076 nan 8.290 nan 0.000 0.615 103 I N 0.881 121.452 120.570 0.001 0.000 2.761 103 I HA -0.163 4.007 4.170 0.000 0.000 0.266 103 I C 2.472 178.590 176.117 0.002 0.000 1.239 103 I CA 1.418 62.718 61.300 -0.001 0.000 1.451 103 I CB 0.044 38.044 38.000 -0.000 0.000 1.096 103 I HN 0.551 nan 8.210 nan 0.000 0.465 104 Q N -0.411 119.394 119.800 0.008 0.000 2.352 104 Q HA 0.231 4.571 4.340 0.000 0.000 0.212 104 Q C 0.850 176.865 176.000 0.025 0.000 0.888 104 Q CA 0.057 55.869 55.803 0.016 0.000 0.934 104 Q CB 0.629 29.378 28.738 0.018 0.000 1.093 104 Q HN 0.331 nan 8.270 nan 0.000 0.523 105 I N 1.605 122.188 120.570 0.022 0.000 2.892 105 I HA -0.093 4.077 4.170 0.000 0.000 0.287 105 I C 1.044 177.168 176.117 0.012 0.000 1.205 105 I CA 1.051 62.373 61.300 0.036 0.000 1.409 105 I CB 0.334 38.350 38.000 0.026 0.000 1.367 105 I HN 0.216 nan 8.210 nan 0.000 0.597 106 E N 3.292 123.512 120.200 0.033 0.000 2.703 106 E HA 0.227 4.577 4.350 0.000 0.000 0.214 106 E C -1.188 175.113 176.600 -0.500 0.000 0.944 106 E CA 0.093 56.395 56.400 -0.163 0.000 1.299 106 E CB 0.843 30.491 29.700 -0.087 0.000 1.189 106 E HN 0.393 nan 8.360 nan 0.000 0.597 107 F N 0.711 120.659 119.950 -0.003 0.000 2.588 107 F HA 0.656 5.183 4.527 0.000 0.000 0.314 107 F C -0.510 175.287 175.800 -0.005 0.000 1.134 107 F CA -0.929 57.069 58.000 -0.003 0.000 0.961 107 F CB 2.122 41.120 39.000 -0.003 0.000 1.239 107 F HN -0.118 nan 8.300 nan 0.000 0.448 108 A N 2.990 125.895 122.820 0.142 0.000 2.572 108 A HA 0.871 5.191 4.320 0.000 0.000 0.295 108 A C -1.585 176.040 177.584 0.068 0.000 1.072 108 A CA -0.939 51.147 52.037 0.083 0.000 0.691 108 A CB 2.192 21.214 19.000 0.037 0.000 1.291 108 A HN 0.522 nan 8.150 nan 0.000 0.404 109 K N 0.911 121.340 120.400 0.048 0.000 2.267 109 K HA 0.501 4.821 4.320 0.000 0.000 0.246 109 K C 0.690 177.303 176.600 0.022 0.000 0.954 109 K CA -0.717 55.592 56.287 0.036 0.000 0.824 109 K CB 2.086 34.604 32.500 0.030 0.000 1.167 109 K HN 0.357 nan 8.250 nan 0.000 0.431 110 V N 1.480 121.404 119.914 0.017 0.000 2.221 110 V HA -0.157 3.963 4.120 0.000 0.000 0.242 110 V C 0.708 176.808 176.094 0.009 0.000 1.041 110 V CA 0.977 63.283 62.300 0.011 0.000 0.995 110 V CB -0.495 31.333 31.823 0.009 0.000 0.635 110 V HN 0.724 nan 8.190 nan 0.000 0.448 111 I N -0.390 120.185 120.570 0.008 0.000 8.934 111 I HA -0.190 3.980 4.170 0.000 0.000 0.126 111 I C -0.419 175.700 176.117 0.004 0.000 1.836 111 I CA 0.468 61.772 61.300 0.006 0.000 2.081 111 I CB -1.183 36.820 38.000 0.005 0.000 3.873 111 I HN 0.444 nan 8.210 nan 0.000 0.183 112 L N 3.337 124.562 121.223 0.003 0.000 2.257 112 L HA 0.792 5.132 4.340 0.000 0.000 0.290 112 L C 1.028 177.899 176.870 0.001 0.000 1.044 112 L CA -0.259 54.582 54.840 0.002 0.000 0.810 112 L CB 1.556 43.616 42.059 0.002 0.000 1.193 112 L HN 0.762 nan 8.230 nan 0.000 0.425 113 A N 3.253 126.073 122.820 0.001 0.000 2.195 113 A HA 0.480 4.800 4.320 0.000 0.000 0.210 113 A C 1.460 179.045 177.584 0.000 0.000 1.165 113 A CA 0.485 52.522 52.037 0.000 0.000 0.806 113 A CB -0.149 18.852 19.000 0.001 0.000 0.847 113 A HN 1.557 nan 8.150 nan 0.000 0.482 114 G N -0.481 108.319 108.800 0.000 0.000 2.181 114 G HA2 0.021 3.981 3.960 0.000 0.000 0.152 114 G HA3 0.021 3.981 3.960 0.000 0.000 0.152 114 G C -0.662 174.238 174.900 0.000 0.000 1.026 114 G CA -0.004 45.096 45.100 0.000 0.000 0.699 114 G HN 0.526 nan 8.290 nan 0.000 0.497 115 E N -1.473 118.728 120.200 0.000 0.000 2.366 115 E HA 0.819 5.169 4.350 0.000 0.000 0.278 115 E C 0.238 176.838 176.600 0.000 0.000 0.923 115 E CA -0.200 56.200 56.400 0.000 0.000 0.761 115 E CB 2.679 32.379 29.700 0.000 0.000 1.231 115 E HN 0.952 nan 8.360 nan 0.000 0.443 116 V N 0.719 120.633 119.914 0.000 0.000 6.219 116 V HA 0.037 4.157 4.120 0.000 0.000 0.085 116 V C 0.531 176.625 176.094 -0.000 0.000 0.996 116 V CA 1.288 63.588 62.300 0.000 0.000 0.842 116 V CB 0.251 32.075 31.823 0.000 0.000 1.271 116 V HN 0.815 nan 8.190 nan 0.000 0.694 117 T N 1.231 115.785 114.554 -0.000 0.000 13.179 117 T HA -0.358 3.992 4.350 0.000 0.000 0.419 117 T C 0.923 175.623 174.700 -0.000 0.000 1.441 117 T CA 3.120 65.220 62.100 -0.000 0.000 2.363 117 T CB -2.123 66.745 68.868 -0.000 0.000 2.812 117 T HN 1.767 nan 8.240 nan 0.000 0.639 118 T N 5.550 120.104 114.554 -0.001 0.000 2.793 118 T HA 0.370 4.720 4.350 0.000 0.000 0.289 118 T C -2.792 171.907 174.700 -0.001 0.000 0.956 118 T CA -1.207 60.893 62.100 -0.001 0.000 1.177 118 T CB 0.508 69.376 68.868 -0.001 0.000 0.897 118 T HN 0.167 nan 8.240 nan 0.000 0.533 119 P HA 0.322 nan 4.420 nan 0.000 0.265 119 P C -0.995 176.305 177.300 -0.001 0.000 1.222 119 P CA -0.182 62.918 63.100 -0.001 0.000 0.767 119 P CB 0.577 32.276 31.700 -0.001 0.000 0.801 120 V N 2.184 122.097 119.914 -0.001 0.000 3.147 120 V HA 0.578 4.698 4.120 0.000 0.000 0.306 120 V C 0.393 176.486 176.094 -0.002 0.000 1.209 120 V CA -0.665 61.634 62.300 -0.002 0.000 1.023 120 V CB 2.357 34.178 31.823 -0.002 0.000 1.059 120 V HN 0.540 nan 8.190 nan 0.000 0.435 121 T N -0.336 114.217 114.554 -0.002 0.000 2.876 121 T HA 0.908 5.258 4.350 0.000 0.000 0.277 121 T C -0.570 174.128 174.700 -0.003 0.000 0.997 121 T CA -0.425 61.673 62.100 -0.002 0.000 0.966 121 T CB 1.874 70.740 68.868 -0.003 0.000 1.312 121 T HN 1.474 nan 8.240 nan 0.000 0.598 122 V N -1.583 118.329 119.914 -0.003 0.000 2.932 122 V HA 0.843 4.963 4.120 0.000 0.000 0.307 122 V C -1.133 174.956 176.094 -0.007 0.000 1.147 122 V CA -1.250 61.047 62.300 -0.005 0.000 0.951 122 V CB 1.842 33.664 31.823 -0.003 0.000 1.031 122 V HN 0.945 nan 8.190 nan 0.000 0.426 123 R N 1.669 122.163 120.500 -0.010 0.000 2.670 123 R HA 0.715 5.055 4.340 0.000 0.000 0.289 123 R C 0.687 176.975 176.300 -0.020 0.000 0.965 123 R CA -0.260 55.831 56.100 -0.014 0.000 0.899 123 R CB 1.439 31.730 30.300 -0.015 0.000 1.173 123 R HN 1.914 nan 8.270 nan 0.000 0.456 124 G N 2.403 111.190 108.800 -0.023 0.000 2.334 124 G HA2 -0.257 3.703 3.960 0.000 0.000 0.279 124 G HA3 -0.257 3.703 3.960 0.000 0.000 0.279 124 G C -0.456 174.422 174.900 -0.036 0.000 0.918 124 G CA 0.685 45.764 45.100 -0.035 0.000 1.314 124 G HN 0.445 nan 8.290 nan 0.000 0.463 125 L N -1.663 119.549 121.223 -0.018 0.000 2.838 125 L HA 0.683 5.023 4.340 0.000 0.000 0.266 125 L C 0.426 177.303 176.870 0.012 0.000 1.040 125 L CA -1.332 53.504 54.840 -0.006 0.000 0.906 125 L CB 1.509 43.565 42.059 -0.005 0.000 1.501 125 L HN 0.341 nan 8.230 nan 0.000 0.407 126 R N -0.096 120.421 120.500 0.028 0.000 2.542 126 R HA 0.833 5.173 4.340 0.000 0.000 0.227 126 R C -1.413 174.901 176.300 0.023 0.000 1.257 126 R CA -0.094 56.026 56.100 0.035 0.000 1.053 126 R CB 1.279 31.611 30.300 0.053 0.000 1.463 126 R HN 0.384 nan 8.270 nan 0.000 0.550 127 V N 0.012 119.939 119.914 0.021 0.000 2.901 127 V HA 0.207 4.327 4.120 0.000 0.000 0.257 127 V C -1.434 174.668 176.094 0.013 0.000 1.709 127 V CA -0.478 61.831 62.300 0.015 0.000 0.926 127 V CB 1.681 33.511 31.823 0.011 0.000 1.291 127 V HN 0.960 nan 8.190 nan 0.000 0.460 128 T N 3.206 117.766 114.554 0.010 0.000 2.899 128 T HA 0.324 4.674 4.350 0.000 0.000 0.295 128 T C 1.036 175.740 174.700 0.006 0.000 1.033 128 T CA 0.107 62.212 62.100 0.008 0.000 1.084 128 T CB 1.298 70.170 68.868 0.006 0.000 0.979 128 T HN 1.151 nan 8.240 nan 0.000 0.532 129 K N 1.439 121.842 120.400 0.005 0.000 2.147 129 K HA -0.011 4.309 4.320 0.000 0.000 0.205 129 K C 2.157 178.759 176.600 0.003 0.000 1.049 129 K CA 1.705 57.994 56.287 0.004 0.000 0.936 129 K CB -0.858 31.644 32.500 0.004 0.000 0.722 129 K HN 0.662 nan 8.250 nan 0.000 0.446 130 G N 0.254 109.055 108.800 0.003 0.000 2.395 130 G HA2 -0.099 3.861 3.960 0.000 0.000 0.214 130 G HA3 -0.099 3.861 3.960 0.000 0.000 0.214 130 G C 1.681 176.582 174.900 0.003 0.000 1.177 130 G CA 0.470 45.572 45.100 0.002 0.000 0.794 130 G HN 0.453 nan 8.290 nan 0.000 0.532 131 A N 0.276 123.098 122.820 0.003 0.000 2.121 131 A HA 0.137 4.457 4.320 0.000 0.000 0.218 131 A C 2.169 179.755 177.584 0.003 0.000 1.154 131 A CA 1.458 53.496 52.037 0.003 0.000 0.679 131 A CB -0.333 18.670 19.000 0.004 0.000 0.795 131 A HN 0.373 nan 8.150 nan 0.000 0.458 132 R N -0.098 120.405 120.500 0.004 0.000 2.107 132 R HA -0.079 4.261 4.340 0.000 0.000 0.223 132 R C 2.318 178.620 176.300 0.003 0.000 1.138 132 R CA 1.538 57.641 56.100 0.004 0.000 0.900 132 R CB -0.549 29.753 30.300 0.004 0.000 0.814 132 R HN 0.353 nan 8.270 nan 0.000 0.437 133 A N 0.622 123.443 122.820 0.003 0.000 2.024 133 A HA -0.144 4.176 4.320 0.000 0.000 0.220 133 A C 2.307 179.892 177.584 0.002 0.000 1.164 133 A CA 1.831 53.869 52.037 0.002 0.000 0.643 133 A CB -0.772 18.229 19.000 0.002 0.000 0.806 133 A HN 0.655 nan 8.150 nan 0.000 0.451 134 A N -0.122 122.699 122.820 0.002 0.000 1.883 134 A HA -0.134 4.186 4.320 0.000 0.000 0.217 134 A C 2.180 179.765 177.584 0.001 0.000 1.186 134 A CA 1.590 53.628 52.037 0.001 0.000 0.624 134 A CB -0.523 18.478 19.000 0.002 0.000 0.822 134 A HN 0.670 nan 8.150 nan 0.000 0.444 135 I N -0.667 119.904 120.570 0.002 0.000 2.617 135 I HA -0.119 4.051 4.170 0.000 0.000 0.256 135 I C 1.725 177.843 176.117 0.001 0.000 1.167 135 I CA 1.013 62.313 61.300 0.001 0.000 1.469 135 I CB -0.203 37.797 38.000 0.002 0.000 1.098 135 I HN 0.384 nan 8.210 nan 0.000 0.436 136 E N 1.159 121.360 120.200 0.001 0.000 2.418 136 E HA -0.056 4.294 4.350 0.000 0.000 0.197 136 E C 1.499 178.100 176.600 0.001 0.000 1.026 136 E CA 0.615 57.015 56.400 0.001 0.000 0.862 136 E CB 0.016 29.717 29.700 0.001 0.000 0.799 136 E HN 0.522 nan 8.360 nan 0.000 0.518 137 A N 1.175 123.995 122.820 0.001 0.000 2.324 137 A HA 0.352 4.672 4.320 0.000 0.000 0.240 137 A C 0.769 178.353 177.584 0.000 0.000 1.347 137 A CA 0.602 52.639 52.037 0.001 0.000 1.036 137 A CB -0.193 18.807 19.000 0.001 0.000 0.917 137 A HN 0.114 nan 8.150 nan 0.000 0.519 138 A N -1.542 121.278 122.820 0.000 0.000 2.778 138 A HA 0.475 4.795 4.320 0.000 0.000 0.249 138 A C 0.976 178.560 177.584 -0.000 0.000 1.317 138 A CA 0.324 52.361 52.037 -0.000 0.000 1.170 138 A CB -0.938 18.062 19.000 -0.000 0.000 1.341 138 A HN 1.858 nan 8.150 nan 0.000 0.785 139 G N 0.352 109.152 108.800 -0.000 0.000 2.439 139 G HA2 0.035 3.995 3.960 0.000 0.000 0.305 139 G HA3 0.035 3.995 3.960 0.000 0.000 0.305 139 G C 0.914 175.814 174.900 -0.000 0.000 0.966 139 G CA 0.994 46.093 45.100 -0.000 0.000 0.890 139 G HN 2.014 nan 8.290 nan 0.000 0.513 140 G N -0.685 108.115 108.800 -0.000 0.000 2.403 140 G HA2 0.477 4.437 3.960 0.000 0.000 0.259 140 G HA3 0.477 4.437 3.960 0.000 0.000 0.259 140 G C 0.043 174.943 174.900 -0.000 0.000 1.244 140 G CA -0.143 44.957 45.100 -0.000 0.000 0.849 140 G HN 0.379 nan 8.290 nan 0.000 0.532 141 K N 1.917 122.316 120.400 -0.000 0.000 2.259 141 K HA 0.471 4.791 4.320 0.000 0.000 0.252 141 K C -1.261 175.339 176.600 -0.000 0.000 0.936 141 K CA -0.838 55.449 56.287 -0.000 0.000 0.810 141 K CB 1.887 34.386 32.500 -0.001 0.000 1.143 141 K HN 0.217 nan 8.250 nan 0.000 0.427 142 I N 4.646 125.216 120.570 0.000 0.000 2.392 142 I HA 0.078 4.248 4.170 0.000 0.000 0.295 142 I C 1.506 177.623 176.117 0.000 0.000 0.985 142 I CA -0.310 60.991 61.300 0.001 0.000 1.221 142 I CB 1.654 39.656 38.000 0.003 0.000 1.366 142 I HN 0.701 nan 8.210 nan 0.000 0.467 143 E N 4.852 125.051 120.200 -0.001 0.000 1.983 143 E HA -0.048 4.302 4.350 0.000 0.000 0.202 143 E C 0.159 176.758 176.600 -0.001 0.000 0.944 143 E CA 0.285 56.683 56.400 -0.003 0.000 0.903 143 E CB -0.354 29.342 29.700 -0.007 0.000 0.843 143 E HN 0.497 nan 8.360 nan 0.000 0.542 144 E N 0.000 120.200 120.200 -0.000 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.402 56.400 0.003 0.000 0.976 144 E CB 0.000 29.704 29.700 0.006 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440