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 1cpc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVA AADSQGRFLS STEIQTAFGR FRQASASLAA AKALTEKASS DATA SEQUENCE LASGAANAVY SKFPYTTSQN GPNFASTQTG KDKCVRDIGY YLRMVTYCLV DATA SEQUENCE VGGTGPLDDY LIGGIAEINR TFDLSPSWYV EALKYIKANH XXGLSGDPAV DATA SEQUENCE XXXXXXXXXX EANSYIDYAI NALS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.121 0.000 0.988 1 M CB 0.000 32.516 32.600 -0.141 0.000 1.302 2 K N 3.575 123.911 120.400 -0.106 0.000 2.338 2 K HA 0.443 4.761 4.320 -0.003 0.000 0.290 2 K C -0.852 175.693 176.600 -0.091 0.000 1.069 2 K CA 0.416 56.651 56.287 -0.087 0.000 0.941 2 K CB 0.574 33.026 32.500 -0.080 0.000 1.023 2 K HN 0.699 nan 8.250 nan 0.000 0.477 3 T N 1.266 115.775 114.554 -0.075 0.000 2.883 3 T HA 0.378 4.726 4.350 -0.003 0.000 0.296 3 T C -2.274 172.387 174.700 -0.065 0.000 1.117 3 T CA -1.856 60.204 62.100 -0.067 0.000 1.006 3 T CB 1.661 70.493 68.868 -0.061 0.000 1.191 3 T HN 0.240 nan 8.240 nan 0.000 0.508 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 1.619 178.860 177.300 -0.099 0.000 1.150 4 P CA 0.987 64.038 63.100 -0.081 0.000 0.843 4 P CB -0.069 31.575 31.700 -0.093 0.000 0.787 5 L N -1.193 119.969 121.223 -0.102 0.000 2.109 5 L HA -0.078 4.260 4.340 -0.003 0.000 0.207 5 L C 2.552 179.378 176.870 -0.073 0.000 1.086 5 L CA 2.042 56.821 54.840 -0.101 0.000 0.760 5 L CB -1.834 40.173 42.059 -0.087 0.000 0.910 5 L HN 0.119 nan 8.230 nan 0.000 0.437 6 T N -3.665 110.851 114.554 -0.063 0.000 2.904 6 T HA -0.082 4.266 4.350 -0.003 0.000 0.267 6 T C 1.712 176.378 174.700 -0.056 0.000 1.059 6 T CA 0.528 62.595 62.100 -0.056 0.000 1.137 6 T CB -0.117 68.718 68.868 -0.055 0.000 0.879 6 T HN 0.152 nan 8.240 nan 0.000 0.467 7 E N 1.957 122.122 120.200 -0.059 0.000 2.058 7 E HA -0.062 4.286 4.350 -0.003 0.000 0.194 7 E C 2.639 179.207 176.600 -0.054 0.000 0.997 7 E CA 1.551 57.919 56.400 -0.053 0.000 0.801 7 E CB -0.866 28.804 29.700 -0.051 0.000 0.746 7 E HN 0.695 nan 8.360 nan 0.000 0.450 8 A N 0.959 123.740 122.820 -0.065 0.000 1.877 8 A HA -0.140 4.178 4.320 -0.003 0.000 0.216 8 A C 2.649 180.198 177.584 -0.059 0.000 1.186 8 A CA 1.629 53.626 52.037 -0.067 0.000 0.620 8 A CB -0.709 18.237 19.000 -0.089 0.000 0.822 8 A HN 0.142 nan 8.150 nan 0.000 0.443 9 V N -0.105 119.773 119.914 -0.060 0.000 2.343 9 V HA -0.238 3.880 4.120 -0.003 0.000 0.247 9 V C 3.048 179.110 176.094 -0.054 0.000 1.051 9 V CA 1.890 64.156 62.300 -0.057 0.000 1.036 9 V CB -1.290 30.501 31.823 -0.054 0.000 0.654 9 V HN 0.616 nan 8.190 nan 0.000 0.451 10 A N 0.105 122.896 122.820 -0.050 0.000 1.902 10 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 10 A C 2.440 180.000 177.584 -0.041 0.000 1.181 10 A CA 2.165 54.175 52.037 -0.045 0.000 0.623 10 A CB -0.800 18.175 19.000 -0.042 0.000 0.818 10 A HN 0.573 nan 8.150 nan 0.000 0.443 11 A N -0.176 122.620 122.820 -0.039 0.000 1.902 11 A HA 0.144 4.462 4.320 -0.003 0.000 0.217 11 A C 2.513 180.077 177.584 -0.033 0.000 1.181 11 A CA 2.184 54.201 52.037 -0.033 0.000 0.623 11 A CB -1.019 17.961 19.000 -0.032 0.000 0.818 11 A HN 1.071 nan 8.150 nan 0.000 0.443 12 A N -0.374 122.423 122.820 -0.038 0.000 1.898 12 A HA -0.162 4.156 4.320 -0.003 0.000 0.216 12 A C 1.877 179.431 177.584 -0.051 0.000 1.181 12 A CA 2.091 54.106 52.037 -0.038 0.000 0.620 12 A CB -0.590 18.384 19.000 -0.042 0.000 0.819 12 A HN 0.498 nan 8.150 nan 0.000 0.442 13 D N -0.442 119.922 120.400 -0.059 0.000 2.183 13 D HA -0.126 4.512 4.640 -0.003 0.000 0.203 13 D C 2.203 178.473 176.300 -0.050 0.000 0.969 13 D CA 1.576 55.536 54.000 -0.066 0.000 0.842 13 D CB -0.088 40.672 40.800 -0.066 0.000 0.957 13 D HN 0.402 nan 8.370 nan 0.000 0.484 14 S N -0.475 115.202 115.700 -0.039 0.000 2.442 14 S HA -0.183 4.285 4.470 -0.003 0.000 0.236 14 S C 1.446 176.031 174.600 -0.025 0.000 1.007 14 S CA 1.200 59.382 58.200 -0.030 0.000 0.965 14 S CB -0.368 62.816 63.200 -0.026 0.000 0.773 14 S HN 0.538 nan 8.310 nan 0.000 0.504 15 Q N -0.616 119.168 119.800 -0.026 0.000 2.159 15 Q HA 0.398 4.736 4.340 -0.003 0.000 0.217 15 Q C 1.052 177.042 176.000 -0.017 0.000 0.818 15 Q CA 0.212 56.005 55.803 -0.016 0.000 1.008 15 Q CB -0.073 28.660 28.738 -0.010 0.000 1.148 15 Q HN 0.538 nan 8.270 nan 0.000 0.491 16 G N 1.847 110.627 108.800 -0.033 0.000 2.225 16 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.267 16 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.267 16 G C -0.114 174.759 174.900 -0.044 0.000 1.024 16 G CA 0.528 45.602 45.100 -0.044 0.000 0.784 16 G HN 0.347 nan 8.290 nan 0.000 0.507 17 R N -1.524 118.952 120.500 -0.040 0.000 2.720 17 R HA 0.701 5.039 4.340 -0.003 0.000 0.272 17 R C 0.342 176.622 176.300 -0.034 0.000 0.991 17 R CA -0.864 55.245 56.100 0.015 0.000 1.010 17 R CB 0.660 30.982 30.300 0.036 0.000 1.141 17 R HN 0.069 nan 8.270 nan 0.000 0.494 18 F N 1.031 120.971 119.950 -0.017 0.000 2.435 18 F HA 0.164 4.690 4.527 -0.002 0.000 0.316 18 F C 0.680 176.465 175.800 -0.026 0.000 1.220 18 F CA -0.063 57.926 58.000 -0.020 0.000 1.241 18 F CB 0.429 39.419 39.000 -0.016 0.000 1.234 18 F HN 0.145 nan 8.300 nan 0.000 0.569 19 L N 1.283 122.599 121.223 0.156 0.000 2.439 19 L HA 0.290 4.628 4.340 -0.003 0.000 0.269 19 L C 0.334 177.240 176.870 0.061 0.000 1.179 19 L CA -0.099 54.779 54.840 0.063 0.000 0.828 19 L CB 0.592 42.664 42.059 0.022 0.000 1.106 19 L HN 0.738 nan 8.230 nan 0.000 0.467 20 S N -0.944 114.764 115.700 0.014 0.000 2.806 20 S HA 0.315 4.783 4.470 -0.003 0.000 0.315 20 S C 0.801 175.380 174.600 -0.035 0.000 1.127 20 S CA -0.063 58.137 58.200 -0.001 0.000 0.918 20 S CB 1.341 64.544 63.200 0.004 0.000 1.240 20 S HN 0.624 nan 8.310 nan 0.000 0.552 21 S N -0.165 115.516 115.700 -0.030 0.000 2.474 21 S HA -0.077 4.391 4.470 -0.003 0.000 0.235 21 S C 1.519 176.081 174.600 -0.064 0.000 0.997 21 S CA 1.421 59.592 58.200 -0.048 0.000 0.949 21 S CB -1.377 61.816 63.200 -0.012 0.000 0.766 21 S HN 0.729 nan 8.310 nan 0.000 0.517 22 T N 2.528 117.054 114.554 -0.045 0.000 2.652 22 T HA -0.080 4.268 4.350 -0.003 0.000 0.267 22 T C 1.624 176.278 174.700 -0.077 0.000 1.039 22 T CA 1.986 64.058 62.100 -0.046 0.000 1.153 22 T CB -0.434 68.416 68.868 -0.030 0.000 0.863 22 T HN 0.556 nan 8.240 nan 0.000 0.428 23 E N 0.542 120.690 120.200 -0.087 0.000 2.208 23 E HA 0.116 4.464 4.350 -0.003 0.000 0.193 23 E C 2.055 178.543 176.600 -0.187 0.000 0.988 23 E CA 0.402 56.734 56.400 -0.112 0.000 0.828 23 E CB -0.295 29.354 29.700 -0.086 0.000 0.763 23 E HN 0.487 nan 8.360 nan 0.000 0.478 24 I N 0.721 121.151 120.570 -0.233 0.000 2.252 24 I HA -0.287 3.881 4.170 -0.003 0.000 0.245 24 I C 2.061 177.828 176.117 -0.583 0.000 1.102 24 I CA 1.139 62.168 61.300 -0.453 0.000 1.385 24 I CB -0.221 37.508 38.000 -0.452 0.000 1.064 24 I HN 0.116 nan 8.210 nan 0.000 0.414 25 Q N 0.014 119.639 119.800 -0.292 0.000 2.226 25 Q HA -0.172 4.166 4.340 -0.003 0.000 0.204 25 Q C 2.107 178.066 176.000 -0.068 0.000 0.975 25 Q CA 1.825 57.571 55.803 -0.095 0.000 0.866 25 Q CB -0.227 28.514 28.738 0.006 0.000 0.915 25 Q HN 0.492 nan 8.270 nan 0.000 0.440 26 T N 0.588 115.064 114.554 -0.130 0.000 2.777 26 T HA -0.129 4.219 4.350 -0.003 0.000 0.266 26 T C 1.919 176.494 174.700 -0.208 0.000 1.040 26 T CA 1.175 63.198 62.100 -0.129 0.000 1.141 26 T CB -0.240 68.554 68.868 -0.123 0.000 0.868 26 T HN 0.411 nan 8.240 nan 0.000 0.444 27 A N 1.150 123.774 122.820 -0.326 0.000 1.902 27 A HA -0.012 4.306 4.320 -0.003 0.000 0.217 27 A C 1.936 179.261 177.584 -0.431 0.000 1.181 27 A CA 1.246 52.940 52.037 -0.573 0.000 0.623 27 A CB -0.877 17.782 19.000 -0.569 0.000 0.818 27 A HN 0.408 nan 8.150 nan 0.000 0.443 28 F N 0.427 120.276 119.950 -0.168 0.000 2.171 28 F HA -0.025 4.500 4.527 -0.002 0.000 0.300 28 F C 2.625 178.420 175.800 -0.009 0.000 1.090 28 F CA 0.462 58.459 58.000 -0.004 0.000 1.293 28 F CB -1.386 37.635 39.000 0.035 0.000 1.013 28 F HN 0.266 nan 8.300 nan 0.000 0.486 29 G N -0.581 108.294 108.800 0.126 0.000 2.404 29 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.215 29 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.215 29 G C 1.817 176.734 174.900 0.029 0.000 1.174 29 G CA 0.870 46.006 45.100 0.061 0.000 0.780 29 G HN 0.200 nan 8.290 nan 0.000 0.537 30 R N 0.024 120.488 120.500 -0.060 0.000 2.081 30 R HA 0.015 4.353 4.340 -0.003 0.000 0.235 30 R C 2.089 178.438 176.300 0.081 0.000 1.131 30 R CA 1.175 57.234 56.100 -0.067 0.000 0.960 30 R CB -0.829 29.337 30.300 -0.224 0.000 0.856 30 R HN 0.319 nan 8.270 nan 0.000 0.436 31 F N 0.059 120.063 119.950 0.091 0.000 2.367 31 F HA 0.204 4.730 4.527 -0.003 0.000 0.298 31 F C 2.306 178.141 175.800 0.057 0.000 1.094 31 F CA 0.837 58.886 58.000 0.080 0.000 1.409 31 F CB -0.502 38.570 39.000 0.119 0.000 1.064 31 F HN 0.085 nan 8.300 nan 0.000 0.528 32 R N 0.050 120.696 120.500 0.244 0.000 2.127 32 R HA -0.123 4.215 4.340 -0.003 0.000 0.217 32 R C 2.086 178.445 176.300 0.098 0.000 1.074 32 R CA 0.753 56.935 56.100 0.135 0.000 0.991 32 R CB -0.092 30.267 30.300 0.098 0.000 0.895 32 R HN 0.139 nan 8.270 nan 0.000 0.450 33 Q N 0.152 120.011 119.800 0.098 0.000 2.297 33 Q HA 0.043 4.381 4.340 -0.003 0.000 0.204 33 Q C 1.582 177.633 176.000 0.085 0.000 0.962 33 Q CA 1.455 57.302 55.803 0.075 0.000 0.879 33 Q CB 0.002 28.777 28.738 0.060 0.000 0.947 33 Q HN 0.396 nan 8.270 nan 0.000 0.462 34 A N -0.653 122.237 122.820 0.117 0.000 2.019 34 A HA -0.155 4.163 4.320 -0.003 0.000 0.219 34 A C 2.235 179.868 177.584 0.081 0.000 1.164 34 A CA 1.590 53.697 52.037 0.116 0.000 0.644 34 A CB -0.599 18.500 19.000 0.164 0.000 0.805 34 A HN 0.400 nan 8.150 nan 0.000 0.449 35 S N -0.121 115.619 115.700 0.067 0.000 2.359 35 S HA -0.092 4.376 4.470 -0.003 0.000 0.224 35 S C 2.340 176.963 174.600 0.039 0.000 1.035 35 S CA 1.305 59.532 58.200 0.045 0.000 1.018 35 S CB -0.467 62.754 63.200 0.034 0.000 0.876 35 S HN 0.817 nan 8.310 nan 0.000 0.448 36 A N 1.256 124.100 122.820 0.039 0.000 1.902 36 A HA -0.070 4.248 4.320 -0.003 0.000 0.217 36 A C 2.339 179.945 177.584 0.038 0.000 1.181 36 A CA 1.862 53.917 52.037 0.030 0.000 0.623 36 A CB -0.905 18.110 19.000 0.026 0.000 0.818 36 A HN 0.445 nan 8.150 nan 0.000 0.443 37 S N -0.086 115.649 115.700 0.058 0.000 2.353 37 S HA -0.127 4.341 4.470 -0.003 0.000 0.222 37 S C 1.826 176.466 174.600 0.066 0.000 1.035 37 S CA 1.668 59.916 58.200 0.080 0.000 1.025 37 S CB -0.468 62.792 63.200 0.100 0.000 0.902 37 S HN 0.478 nan 8.310 nan 0.000 0.440 38 L N 0.945 122.204 121.223 0.059 0.000 2.156 38 L HA -0.004 4.333 4.340 -0.003 0.000 0.208 38 L C 2.633 179.527 176.870 0.040 0.000 1.095 38 L CA 0.948 55.819 54.840 0.052 0.000 0.770 38 L CB -0.520 41.568 42.059 0.049 0.000 0.914 38 L HN 0.312 nan 8.230 nan 0.000 0.439 39 A N -0.129 122.710 122.820 0.032 0.000 1.930 39 A HA -0.099 4.219 4.320 -0.003 0.000 0.217 39 A C 2.509 180.102 177.584 0.015 0.000 1.175 39 A CA 1.499 53.550 52.037 0.022 0.000 0.627 39 A CB -0.594 18.417 19.000 0.017 0.000 0.815 39 A HN 0.368 nan 8.150 nan 0.000 0.443 40 A N -0.073 122.754 122.820 0.012 0.000 1.930 40 A HA 0.211 4.529 4.320 -0.003 0.000 0.217 40 A C 2.475 180.064 177.584 0.009 0.000 1.175 40 A CA 1.851 53.884 52.037 -0.008 0.000 0.627 40 A CB -0.926 18.063 19.000 -0.019 0.000 0.815 40 A HN 0.985 nan 8.150 nan 0.000 0.443 41 A N -0.125 122.716 122.820 0.034 0.000 1.902 41 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 41 A C 2.113 179.720 177.584 0.039 0.000 1.181 41 A CA 1.908 53.972 52.037 0.045 0.000 0.623 41 A CB -0.414 18.624 19.000 0.064 0.000 0.818 41 A HN 0.533 nan 8.150 nan 0.000 0.443 42 K N -0.375 120.046 120.400 0.035 0.000 2.057 42 K HA -0.019 4.298 4.320 -0.003 0.000 0.206 42 K C 2.344 178.961 176.600 0.028 0.000 1.050 42 K CA 1.063 57.369 56.287 0.032 0.000 0.935 42 K CB -0.320 32.197 32.500 0.028 0.000 0.715 42 K HN 0.442 nan 8.250 nan 0.000 0.439 43 A N 1.425 124.257 122.820 0.021 0.000 1.845 43 A HA -0.168 4.150 4.320 -0.003 0.000 0.215 43 A C 2.126 179.726 177.584 0.028 0.000 1.195 43 A CA 1.387 53.436 52.037 0.020 0.000 0.616 43 A CB -0.835 18.168 19.000 0.006 0.000 0.832 43 A HN 0.179 nan 8.150 nan 0.000 0.443 44 L N -0.538 120.699 121.223 0.023 0.000 2.079 44 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 44 L C 2.713 179.609 176.870 0.043 0.000 1.081 44 L CA 1.789 56.653 54.840 0.040 0.000 0.752 44 L CB -0.786 41.296 42.059 0.038 0.000 0.896 44 L HN 0.391 nan 8.230 nan 0.000 0.433 45 T N -1.303 113.273 114.554 0.037 0.000 2.904 45 T HA -0.187 4.161 4.350 -0.003 0.000 0.267 45 T C 1.748 176.470 174.700 0.037 0.000 1.059 45 T CA 1.267 63.389 62.100 0.036 0.000 1.137 45 T CB -0.078 68.814 68.868 0.040 0.000 0.879 45 T HN 0.460 nan 8.240 nan 0.000 0.467 46 E N 1.594 121.815 120.200 0.036 0.000 2.106 46 E HA -0.150 4.198 4.350 -0.003 0.000 0.192 46 E C 1.524 178.146 176.600 0.037 0.000 0.984 46 E CA 0.998 57.418 56.400 0.034 0.000 0.806 46 E CB -0.019 29.699 29.700 0.030 0.000 0.750 46 E HN 0.385 nan 8.360 nan 0.000 0.458 47 K N -0.016 120.411 120.400 0.045 0.000 2.444 47 K HA 0.160 4.478 4.320 -0.003 0.000 0.193 47 K C 1.718 178.352 176.600 0.057 0.000 1.024 47 K CA 0.323 56.642 56.287 0.053 0.000 1.077 47 K CB 0.470 33.011 32.500 0.068 0.000 0.833 47 K HN 0.127 nan 8.250 nan 0.000 0.517 48 A N 1.182 124.032 122.820 0.050 0.000 1.969 48 A HA -0.165 4.153 4.320 -0.003 0.000 0.218 48 A C 2.256 179.868 177.584 0.045 0.000 1.169 48 A CA 1.905 53.974 52.037 0.052 0.000 0.635 48 A CB -0.395 18.630 19.000 0.042 0.000 0.810 48 A HN 0.277 nan 8.150 nan 0.000 0.445 49 S N 0.064 115.785 115.700 0.036 0.000 2.371 49 S HA -0.148 4.320 4.470 -0.003 0.000 0.224 49 S C 2.348 176.963 174.600 0.024 0.000 1.029 49 S CA 2.033 60.248 58.200 0.025 0.000 0.978 49 S CB -0.525 62.687 63.200 0.020 0.000 0.833 49 S HN 0.856 nan 8.310 nan 0.000 0.466 50 S N 0.994 116.715 115.700 0.036 0.000 2.406 50 S HA 0.088 4.556 4.470 -0.003 0.000 0.228 50 S C 1.942 176.581 174.600 0.065 0.000 1.020 50 S CA 0.845 59.069 58.200 0.041 0.000 0.965 50 S CB -0.711 62.516 63.200 0.045 0.000 0.798 50 S HN 0.550 nan 8.310 nan 0.000 0.488 51 L N 1.167 122.446 121.223 0.093 0.000 2.093 51 L HA 0.025 4.363 4.340 -0.003 0.000 0.208 51 L C 3.193 180.113 176.870 0.083 0.000 1.085 51 L CA 1.178 56.113 54.840 0.158 0.000 0.755 51 L CB -0.730 41.426 42.059 0.161 0.000 0.904 51 L HN 0.493 nan 8.230 nan 0.000 0.435 52 A N -0.091 122.751 122.820 0.037 0.000 1.898 52 A HA -0.196 4.122 4.320 -0.003 0.000 0.216 52 A C 2.522 180.053 177.584 -0.089 0.000 1.181 52 A CA 1.893 53.924 52.037 -0.011 0.000 0.620 52 A CB -0.612 18.389 19.000 0.001 0.000 0.819 52 A HN 0.509 nan 8.150 nan 0.000 0.442 53 S N -0.605 115.051 115.700 -0.074 0.000 2.387 53 S HA 0.070 4.537 4.470 -0.003 0.000 0.226 53 S C 2.033 176.514 174.600 -0.199 0.000 1.026 53 S CA 1.175 59.310 58.200 -0.109 0.000 0.972 53 S CB -1.011 62.157 63.200 -0.053 0.000 0.814 53 S HN 0.618 nan 8.310 nan 0.000 0.477 54 G N 1.436 110.114 108.800 -0.203 0.000 2.408 54 G HA2 0.105 4.063 3.960 -0.003 0.000 0.217 54 G HA3 0.105 4.063 3.960 -0.003 0.000 0.217 54 G C 1.629 175.956 174.900 -0.955 0.000 1.150 54 G CA 0.693 45.547 45.100 -0.409 0.000 0.776 54 G HN 0.769 nan 8.290 nan 0.000 0.542 55 A N 0.920 123.303 122.820 -0.729 0.000 1.968 55 A HA 0.408 4.726 4.320 -0.003 0.000 0.217 55 A C 2.725 179.975 177.584 -0.556 0.000 1.169 55 A CA 1.871 53.493 52.037 -0.691 0.000 0.638 55 A CB -0.500 18.387 19.000 -0.189 0.000 0.812 55 A HN 0.650 nan 8.150 nan 0.000 0.446 56 A N 0.411 122.919 122.820 -0.519 0.000 1.930 56 A HA -0.168 4.150 4.320 -0.003 0.000 0.217 56 A C 1.857 178.756 177.584 -1.142 0.000 1.175 56 A CA 1.555 53.144 52.037 -0.746 0.000 0.627 56 A CB -0.741 17.930 19.000 -0.548 0.000 0.815 56 A HN 0.698 nan 8.150 nan 0.000 0.443 57 N N 0.075 118.365 118.700 -0.684 0.000 2.188 57 N HA -0.052 4.686 4.740 -0.003 0.000 0.184 57 N C 1.883 177.169 175.510 -0.373 0.000 1.018 57 N CA 0.880 53.671 53.050 -0.433 0.000 0.858 57 N CB -0.201 38.151 38.487 -0.224 0.000 0.989 57 N HN 0.498 nan 8.380 nan 0.000 0.426 58 A N 0.681 123.223 122.820 -0.463 0.000 1.930 58 A HA -0.059 4.259 4.320 -0.003 0.000 0.217 58 A C 2.333 179.766 177.584 -0.252 0.000 1.175 58 A CA 0.960 52.811 52.037 -0.310 0.000 0.627 58 A CB -0.518 18.297 19.000 -0.309 0.000 0.815 58 A HN 0.084 nan 8.150 nan 0.000 0.443 59 V N -1.245 118.466 119.914 -0.339 0.000 2.358 59 V HA -0.237 3.881 4.120 -0.003 0.000 0.246 59 V C 2.312 178.321 176.094 -0.140 0.000 1.047 59 V CA 1.673 63.847 62.300 -0.209 0.000 1.035 59 V CB -1.172 30.473 31.823 -0.296 0.000 0.658 59 V HN 0.640 nan 8.190 nan 0.000 0.452 60 Y N 0.813 120.998 120.300 -0.192 0.000 2.497 60 Y HA -0.069 4.479 4.550 -0.003 0.000 0.292 60 Y C 2.685 178.482 175.900 -0.172 0.000 1.137 60 Y CA 0.715 58.693 58.100 -0.203 0.000 1.285 60 Y CB -0.984 37.362 38.460 -0.190 0.000 0.991 60 Y HN 0.236 nan 8.280 nan 0.000 0.556 61 S N -0.832 114.845 115.700 -0.038 0.000 2.421 61 S HA -0.058 4.410 4.470 -0.003 0.000 0.224 61 S C 2.012 176.520 174.600 -0.153 0.000 1.035 61 S CA 0.301 58.455 58.200 -0.077 0.000 0.953 61 S CB 0.091 63.245 63.200 -0.078 0.000 0.810 61 S HN 0.225 nan 8.310 nan 0.000 0.497 62 K N 0.581 120.821 120.400 -0.267 0.000 2.057 62 K HA 0.063 4.381 4.320 -0.003 0.000 0.206 62 K C -0.451 175.739 176.600 -0.684 0.000 1.050 62 K CA 0.990 56.947 56.287 -0.550 0.000 0.935 62 K CB -0.095 31.939 32.500 -0.776 0.000 0.715 62 K HN 0.343 nan 8.250 nan 0.000 0.439 63 F N 1.080 121.023 119.950 -0.012 0.000 2.449 63 F HA 0.260 4.785 4.527 -0.003 0.000 0.329 63 F C -1.702 173.966 175.800 -0.221 0.000 1.245 63 F CA -2.491 55.484 58.000 -0.041 0.000 1.193 63 F CB 1.266 40.173 39.000 -0.155 0.000 1.425 63 F HN -0.052 nan 8.300 nan 0.000 0.544 64 P HA -0.256 nan 4.420 nan 0.000 0.221 64 P C 1.587 178.827 177.300 -0.100 0.000 1.145 64 P CA 1.477 64.552 63.100 -0.043 0.000 0.795 64 P CB -0.280 31.419 31.700 -0.001 0.000 0.775 65 Y N 0.858 121.139 120.300 -0.032 0.000 2.298 65 Y HA -0.179 4.368 4.550 -0.004 0.000 0.287 65 Y C 2.012 177.722 175.900 -0.317 0.000 1.164 65 Y CA 1.596 59.604 58.100 -0.153 0.000 1.229 65 Y CB -2.636 35.747 38.460 -0.128 0.000 0.977 65 Y HN 0.013 nan 8.280 nan 0.000 0.538 66 T N -4.435 109.649 114.554 -0.784 0.000 3.055 66 T HA -0.082 4.265 4.350 -0.003 0.000 0.265 66 T C 1.579 176.024 174.700 -0.425 0.000 1.111 66 T CA 1.211 62.921 62.100 -0.650 0.000 1.118 66 T CB -0.562 67.843 68.868 -0.772 0.000 0.909 66 T HN 0.482 nan 8.240 nan 0.000 0.501 67 T N 0.849 115.165 114.554 -0.397 0.000 3.054 67 T HA 0.243 4.591 4.350 -0.003 0.000 0.255 67 T C 1.729 176.281 174.700 -0.246 0.000 1.035 67 T CA 0.640 62.525 62.100 -0.359 0.000 0.941 67 T CB -0.202 68.414 68.868 -0.420 0.000 1.026 67 T HN 0.575 nan 8.240 nan 0.000 0.533 68 S N -0.718 114.844 115.700 -0.230 0.000 2.619 68 S HA 0.327 4.795 4.470 -0.003 0.000 0.238 68 S C 0.656 175.155 174.600 -0.169 0.000 1.068 68 S CA -0.514 57.591 58.200 -0.159 0.000 0.926 68 S CB -0.099 63.035 63.200 -0.110 0.000 0.864 68 S HN 0.435 nan 8.310 nan 0.000 0.493 69 Q N 1.955 121.578 119.800 -0.294 0.000 2.392 69 Q HA 0.259 4.597 4.340 -0.003 0.000 0.262 69 Q C -0.701 175.206 176.000 -0.155 0.000 1.003 69 Q CA -0.003 55.595 55.803 -0.341 0.000 0.888 69 Q CB 0.423 28.691 28.738 -0.784 0.000 1.260 69 Q HN 0.497 nan 8.270 nan 0.000 0.435 70 N N -0.018 118.689 118.700 0.012 0.000 2.514 70 N HA 0.462 5.200 4.740 -0.003 0.000 0.277 70 N C -0.733 174.960 175.510 0.306 0.000 1.126 70 N CA 0.552 53.677 53.050 0.124 0.000 0.978 70 N CB 0.759 39.293 38.487 0.079 0.000 1.106 70 N HN 0.695 nan 8.380 nan 0.000 0.461 71 G N 2.670 111.637 108.800 0.278 0.000 2.348 71 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.606 71 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.606 71 G C -2.349 172.657 174.900 0.177 0.000 1.466 71 G CA -0.768 44.478 45.100 0.244 0.000 0.950 71 G HN 0.440 nan 8.290 nan 0.000 0.657 72 P HA -0.047 nan 4.420 nan 0.000 0.229 72 P C 1.144 178.465 177.300 0.035 0.000 1.160 72 P CA 1.252 64.394 63.100 0.071 0.000 0.777 72 P CB -0.180 31.568 31.700 0.080 0.000 0.814 73 N N -1.525 117.135 118.700 -0.067 0.000 2.467 73 N HA -0.016 4.722 4.740 -0.003 0.000 0.184 73 N C 0.064 175.450 175.510 -0.207 0.000 1.106 73 N CA -0.071 52.903 53.050 -0.127 0.000 0.892 73 N CB -0.378 37.978 38.487 -0.217 0.000 0.969 73 N HN 0.008 nan 8.380 nan 0.000 0.454 74 F N 0.111 120.108 119.950 0.079 0.000 2.497 74 F HA 0.597 5.122 4.527 -0.003 0.000 0.331 74 F C 0.827 176.549 175.800 -0.130 0.000 1.060 74 F CA -1.626 56.330 58.000 -0.073 0.000 0.989 74 F CB 1.256 40.218 39.000 -0.062 0.000 1.245 74 F HN -0.082 nan 8.300 nan 0.000 0.486 75 A N -0.125 122.685 122.820 -0.018 0.000 2.640 75 A HA 0.238 4.556 4.320 -0.003 0.000 0.282 75 A C 1.065 178.522 177.584 -0.212 0.000 1.357 75 A CA 0.327 52.273 52.037 -0.151 0.000 0.946 75 A CB -1.223 17.619 19.000 -0.263 0.000 1.065 75 A HN 0.642 nan 8.150 nan 0.000 0.541 76 S N -1.566 114.074 115.700 -0.099 0.000 2.593 76 S HA 0.133 4.601 4.470 -0.003 0.000 0.217 76 S C 0.743 175.296 174.600 -0.078 0.000 0.966 76 S CA 0.537 58.669 58.200 -0.114 0.000 0.914 76 S CB -0.167 62.996 63.200 -0.062 0.000 0.776 76 S HN 0.429 nan 8.310 nan 0.000 0.523 77 T N 0.136 114.655 114.554 -0.058 0.000 2.907 77 T HA 0.330 4.678 4.350 -0.003 0.000 0.290 77 T C 0.500 175.168 174.700 -0.053 0.000 1.066 77 T CA -0.597 61.478 62.100 -0.042 0.000 1.012 77 T CB 1.849 70.712 68.868 -0.008 0.000 1.184 77 T HN 0.142 nan 8.240 nan 0.000 0.522 78 Q N 0.437 120.213 119.800 -0.040 0.000 2.119 78 Q HA -0.094 4.244 4.340 -0.003 0.000 0.201 78 Q C 1.619 177.603 176.000 -0.027 0.000 0.972 78 Q CA 2.104 57.885 55.803 -0.037 0.000 0.847 78 Q CB -0.303 28.419 28.738 -0.027 0.000 0.903 78 Q HN 0.821 nan 8.270 nan 0.000 0.433 79 T N -0.404 114.140 114.554 -0.017 0.000 2.821 79 T HA -0.081 4.267 4.350 -0.003 0.000 0.267 79 T C 1.570 176.264 174.700 -0.010 0.000 1.046 79 T CA 1.126 63.220 62.100 -0.010 0.000 1.139 79 T CB -0.444 68.424 68.868 -0.001 0.000 0.871 79 T HN 0.554 nan 8.240 nan 0.000 0.454 80 G N 1.491 110.284 108.800 -0.012 0.000 2.408 80 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.217 80 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.217 80 G C 1.636 176.527 174.900 -0.015 0.000 1.150 80 G CA 0.433 45.528 45.100 -0.009 0.000 0.776 80 G HN 0.405 nan 8.290 nan 0.000 0.542 81 K N 0.254 120.632 120.400 -0.036 0.000 2.031 81 K HA -0.040 4.278 4.320 -0.003 0.000 0.205 81 K C 2.166 178.779 176.600 0.020 0.000 1.049 81 K CA 1.167 57.449 56.287 -0.008 0.000 0.939 81 K CB -0.140 32.324 32.500 -0.059 0.000 0.717 81 K HN 0.084 nan 8.250 nan 0.000 0.438 82 D N 1.169 121.566 120.400 -0.006 0.000 2.106 82 D HA -0.166 4.472 4.640 -0.003 0.000 0.191 82 D C 1.766 178.050 176.300 -0.027 0.000 0.997 82 D CA 1.288 55.279 54.000 -0.015 0.000 0.834 82 D CB -0.075 40.714 40.800 -0.019 0.000 0.956 82 D HN 0.104 nan 8.370 nan 0.000 0.448 83 K N 0.069 120.457 120.400 -0.020 0.000 2.103 83 K HA -0.132 4.186 4.320 -0.003 0.000 0.207 83 K C 2.326 178.921 176.600 -0.009 0.000 1.048 83 K CA 0.713 56.985 56.287 -0.025 0.000 0.930 83 K CB -0.498 31.997 32.500 -0.009 0.000 0.716 83 K HN 0.233 nan 8.250 nan 0.000 0.444 84 C N 0.478 119.789 119.300 0.019 0.000 2.453 84 C HA -0.060 4.398 4.460 -0.003 0.000 0.277 84 C C 2.613 177.600 174.990 -0.005 0.000 1.262 84 C CA 0.727 59.765 59.018 0.033 0.000 1.718 84 C CB -0.701 27.068 27.740 0.049 0.000 2.031 84 C HN 0.352 nan 8.230 nan 0.000 0.480 85 V N 1.742 121.640 119.914 -0.026 0.000 2.667 85 V HA -0.091 4.027 4.120 -0.003 0.000 0.252 85 V C 2.716 178.755 176.094 -0.091 0.000 1.065 85 V CA 2.215 64.480 62.300 -0.057 0.000 1.083 85 V CB -0.947 30.847 31.823 -0.047 0.000 0.692 85 V HN 0.642 nan 8.190 nan 0.000 0.468 86 R N -0.165 120.250 120.500 -0.141 0.000 2.073 86 R HA -0.181 4.157 4.340 -0.003 0.000 0.234 86 R C 1.956 177.946 176.300 -0.516 0.000 1.134 86 R CA 2.319 58.226 56.100 -0.322 0.000 0.952 86 R CB -0.508 29.602 30.300 -0.317 0.000 0.850 86 R HN 0.520 nan 8.270 nan 0.000 0.433 87 D N 0.573 120.823 120.400 -0.250 0.000 2.097 87 D HA -0.142 4.496 4.640 -0.003 0.000 0.195 87 D C 1.964 178.394 176.300 0.217 0.000 0.989 87 D CA 1.379 55.370 54.000 -0.014 0.000 0.827 87 D CB -0.185 40.820 40.800 0.341 0.000 0.966 87 D HN 0.330 nan 8.370 nan 0.000 0.456 88 I N 0.629 121.304 120.570 0.175 0.000 2.315 88 I HA -0.135 4.033 4.170 -0.003 0.000 0.248 88 I C 2.462 178.695 176.117 0.193 0.000 1.117 88 I CA 1.177 62.605 61.300 0.213 0.000 1.404 88 I CB -0.392 37.640 38.000 0.053 0.000 1.071 88 I HN 0.018 nan 8.210 nan 0.000 0.419 89 G N 0.063 108.905 108.800 0.071 0.000 2.448 89 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.219 89 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.219 89 G C 1.442 176.447 174.900 0.174 0.000 1.127 89 G CA 0.531 45.672 45.100 0.069 0.000 0.766 89 G HN 0.235 nan 8.290 nan 0.000 0.552 90 Y N -0.237 120.113 120.300 0.084 0.000 2.163 90 Y HA 0.010 4.558 4.550 -0.003 0.000 0.288 90 Y C 2.576 178.476 175.900 -0.000 0.000 1.136 90 Y CA -0.032 58.075 58.100 0.013 0.000 1.147 90 Y CB -1.175 37.277 38.460 -0.013 0.000 0.987 90 Y HN 0.262 nan 8.280 nan 0.000 0.509 91 Y N -0.734 119.685 120.300 0.198 0.000 2.114 91 Y HA -0.268 4.280 4.550 -0.003 0.000 0.282 91 Y C 2.515 178.467 175.900 0.087 0.000 1.165 91 Y CA 1.562 59.741 58.100 0.131 0.000 1.148 91 Y CB -0.826 37.725 38.460 0.152 0.000 0.972 91 Y HN 0.071 nan 8.280 nan 0.000 0.504 92 L N 0.318 121.692 121.223 0.252 0.000 2.056 92 L HA -0.162 4.176 4.340 -0.003 0.000 0.207 92 L C 2.470 179.351 176.870 0.019 0.000 1.078 92 L CA 1.704 56.627 54.840 0.139 0.000 0.749 92 L CB -0.659 41.475 42.059 0.125 0.000 0.901 92 L HN 0.097 nan 8.230 nan 0.000 0.433 93 R N -1.463 119.015 120.500 -0.037 0.000 2.075 93 R HA -0.140 4.198 4.340 -0.003 0.000 0.232 93 R C 2.112 178.082 176.300 -0.550 0.000 1.126 93 R CA 1.447 57.386 56.100 -0.269 0.000 0.963 93 R CB -0.088 30.077 30.300 -0.225 0.000 0.858 93 R HN 0.263 nan 8.270 nan 0.000 0.435 94 M N 0.066 119.496 119.600 -0.284 0.000 2.149 94 M HA -0.128 4.350 4.480 -0.003 0.000 0.261 94 M C 2.222 178.463 176.300 -0.098 0.000 1.064 94 M CA 1.236 56.433 55.300 -0.171 0.000 1.102 94 M CB -0.646 31.940 32.600 -0.023 0.000 1.369 94 M HN 0.072 nan 8.290 nan 0.000 0.408 95 V N 0.564 120.459 119.914 -0.031 0.000 2.515 95 V HA -0.207 3.911 4.120 -0.003 0.000 0.250 95 V C 2.660 178.745 176.094 -0.015 0.000 1.058 95 V CA 2.063 64.379 62.300 0.027 0.000 1.064 95 V CB -1.377 30.532 31.823 0.143 0.000 0.675 95 V HN 0.626 nan 8.190 nan 0.000 0.461 96 T N -2.367 112.156 114.554 -0.052 0.000 2.821 96 T HA -0.217 4.131 4.350 -0.003 0.000 0.267 96 T C 1.880 176.626 174.700 0.078 0.000 1.046 96 T CA 1.343 63.438 62.100 -0.007 0.000 1.139 96 T CB -0.480 68.376 68.868 -0.021 0.000 0.871 96 T HN 0.376 nan 8.240 nan 0.000 0.454 97 Y N 1.173 121.462 120.300 -0.019 0.000 2.181 97 Y HA 0.031 4.579 4.550 -0.004 0.000 0.288 97 Y C 3.200 179.026 175.900 -0.124 0.000 1.146 97 Y CA -0.736 57.343 58.100 -0.035 0.000 1.164 97 Y CB -1.430 37.038 38.460 0.014 0.000 0.982 97 Y HN 0.354 nan 8.280 nan 0.000 0.515 98 C N -0.296 118.958 119.300 -0.077 0.000 2.425 98 C HA -0.159 4.299 4.460 -0.003 0.000 0.277 98 C C 2.904 177.628 174.990 -0.444 0.000 1.280 98 C CA 0.615 59.356 59.018 -0.460 0.000 1.744 98 C CB -1.476 25.654 27.740 -1.017 0.000 1.989 98 C HN 0.468 nan 8.230 nan 0.000 0.491 99 L N 0.128 121.238 121.223 -0.189 0.000 2.046 99 L HA -0.129 4.208 4.340 -0.003 0.000 0.208 99 L C 2.597 179.496 176.870 0.047 0.000 1.077 99 L CA 1.229 56.096 54.840 0.047 0.000 0.747 99 L CB -0.681 41.438 42.059 0.101 0.000 0.896 99 L HN 0.175 nan 8.230 nan 0.000 0.432 100 V N -0.201 119.740 119.914 0.046 0.000 2.407 100 V HA -0.210 3.908 4.120 -0.003 0.000 0.248 100 V C 2.261 178.375 176.094 0.033 0.000 1.055 100 V CA 1.817 64.151 62.300 0.056 0.000 1.049 100 V CB -0.174 31.697 31.823 0.080 0.000 0.662 100 V HN 0.498 nan 8.190 nan 0.000 0.455 101 V N -1.461 118.451 119.914 -0.005 0.000 3.608 101 V HA 0.466 4.584 4.120 -0.003 0.000 0.269 101 V C 1.399 177.485 176.094 -0.014 0.000 1.245 101 V CA 0.616 62.904 62.300 -0.019 0.000 1.138 101 V CB -0.626 31.163 31.823 -0.056 0.000 0.841 101 V HN 0.753 nan 8.190 nan 0.000 0.451 102 G N -0.324 108.478 108.800 0.003 0.000 2.338 102 G HA2 0.237 4.195 3.960 -0.003 0.000 0.296 102 G HA3 0.237 4.195 3.960 -0.003 0.000 0.296 102 G C 0.476 175.401 174.900 0.042 0.000 1.040 102 G CA 0.423 45.561 45.100 0.064 0.000 1.004 102 G HN 1.895 nan 8.290 nan 0.000 0.509 103 G N -2.052 106.708 108.800 -0.067 0.000 2.430 103 G HA2 0.698 4.656 3.960 -0.003 0.000 0.300 103 G HA3 0.698 4.656 3.960 -0.003 0.000 0.300 103 G C 0.639 175.392 174.900 -0.246 0.000 1.330 103 G CA 0.752 45.825 45.100 -0.044 0.000 0.813 103 G HN 1.362 nan 8.290 nan 0.000 0.487 104 T N -1.884 112.543 114.554 -0.212 0.000 3.113 104 T HA 0.212 4.560 4.350 -0.003 0.000 0.256 104 T C 2.375 176.959 174.700 -0.194 0.000 1.131 104 T CA 1.692 63.610 62.100 -0.302 0.000 1.074 104 T CB -0.100 68.388 68.868 -0.634 0.000 0.944 104 T HN 1.379 nan 8.240 nan 0.000 0.516 105 G N 2.959 111.654 108.800 -0.176 0.000 2.624 105 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.221 105 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.221 105 G C -0.560 174.189 174.900 -0.251 0.000 1.169 105 G CA 1.097 46.090 45.100 -0.179 0.000 0.771 105 G HN 0.473 nan 8.290 nan 0.000 0.598 106 P HA -0.022 nan 4.420 nan 0.000 0.216 106 P C 2.089 179.301 177.300 -0.148 0.000 1.150 106 P CA 0.631 63.575 63.100 -0.260 0.000 0.837 106 P CB -0.084 31.670 31.700 0.089 0.000 0.786 107 L N -0.736 120.453 121.223 -0.058 0.000 2.027 107 L HA -0.163 4.175 4.340 -0.003 0.000 0.206 107 L C 1.990 178.867 176.870 0.012 0.000 1.074 107 L CA 1.523 56.378 54.840 0.026 0.000 0.745 107 L CB -0.769 41.383 42.059 0.155 0.000 0.898 107 L HN -0.036 nan 8.230 nan 0.000 0.433 108 D N -0.103 120.301 120.400 0.007 0.000 2.097 108 D HA -0.177 4.461 4.640 -0.003 0.000 0.195 108 D C 1.717 177.974 176.300 -0.071 0.000 0.989 108 D CA 1.326 55.332 54.000 0.010 0.000 0.827 108 D CB -0.157 40.645 40.800 0.004 0.000 0.966 108 D HN 0.310 nan 8.370 nan 0.000 0.456 109 D N -0.585 119.693 120.400 -0.202 0.000 2.123 109 D HA -0.100 4.538 4.640 -0.003 0.000 0.200 109 D C 1.746 177.983 176.300 -0.104 0.000 0.976 109 D CA 0.845 54.688 54.000 -0.262 0.000 0.831 109 D CB -0.243 40.225 40.800 -0.554 0.000 0.974 109 D HN 0.315 nan 8.370 nan 0.000 0.469 110 Y N -0.416 119.860 120.300 -0.040 0.000 2.509 110 Y HA 0.341 4.890 4.550 -0.003 0.000 0.270 110 Y C 1.948 177.780 175.900 -0.113 0.000 1.103 110 Y CA -0.128 57.929 58.100 -0.072 0.000 1.278 110 Y CB 0.140 38.565 38.460 -0.058 0.000 1.087 110 Y HN -0.075 nan 8.280 nan 0.000 0.542 111 L N -1.975 119.262 121.223 0.023 0.000 2.664 111 L HA 0.235 4.573 4.340 -0.003 0.000 0.198 111 L C 1.551 178.367 176.870 -0.090 0.000 1.057 111 L CA 0.473 55.257 54.840 -0.093 0.000 0.871 111 L CB -0.057 41.882 42.059 -0.201 0.000 1.364 111 L HN -0.103 nan 8.230 nan 0.000 0.483 112 I N 0.641 121.179 120.570 -0.052 0.000 2.406 112 I HA 0.011 4.179 4.170 -0.003 0.000 0.249 112 I C 1.190 177.289 176.117 -0.030 0.000 1.122 112 I CA 0.700 61.975 61.300 -0.042 0.000 1.431 112 I CB -0.373 37.614 38.000 -0.022 0.000 1.087 112 I HN 0.295 nan 8.210 nan 0.000 0.424 113 G N 0.202 108.991 108.800 -0.018 0.000 2.372 113 G HA2 0.401 4.359 3.960 -0.003 0.000 0.286 113 G HA3 0.401 4.359 3.960 -0.003 0.000 0.286 113 G C 0.840 175.734 174.900 -0.009 0.000 1.153 113 G CA 0.432 45.525 45.100 -0.012 0.000 0.985 113 G HN 0.531 nan 8.290 nan 0.000 0.429 114 G N 2.378 111.173 108.800 -0.008 0.000 2.278 114 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.210 114 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.210 114 G C 1.333 176.232 174.900 -0.001 0.000 1.000 114 G CA 0.465 45.565 45.100 -0.001 0.000 0.635 114 G HN 0.813 nan 8.290 nan 0.000 0.495 115 I N 2.275 122.835 120.570 -0.016 0.000 2.361 115 I HA 0.244 4.412 4.170 -0.003 0.000 0.251 115 I C 2.888 179.000 176.117 -0.008 0.000 1.133 115 I CA 2.454 63.741 61.300 -0.022 0.000 1.413 115 I CB -0.282 37.690 38.000 -0.047 0.000 1.073 115 I HN 0.504 nan 8.210 nan 0.000 0.424 116 A N -0.214 122.600 122.820 -0.010 0.000 1.902 116 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 116 A C 2.152 179.737 177.584 0.002 0.000 1.181 116 A CA 1.947 53.979 52.037 -0.009 0.000 0.623 116 A CB -0.686 18.305 19.000 -0.014 0.000 0.818 116 A HN 0.451 nan 8.150 nan 0.000 0.443 117 E N -0.026 120.179 120.200 0.009 0.000 2.077 117 E HA -0.095 4.253 4.350 -0.003 0.000 0.193 117 E C 1.811 178.437 176.600 0.044 0.000 0.989 117 E CA 1.076 57.484 56.400 0.014 0.000 0.800 117 E CB -0.331 29.379 29.700 0.016 0.000 0.746 117 E HN 0.696 nan 8.360 nan 0.000 0.452 118 I N 1.000 121.619 120.570 0.081 0.000 2.179 118 I HA -0.280 3.888 4.170 -0.003 0.000 0.242 118 I C 1.711 177.954 176.117 0.209 0.000 1.088 118 I CA 0.858 62.273 61.300 0.191 0.000 1.357 118 I CB -0.266 37.820 38.000 0.144 0.000 1.051 118 I HN 0.125 nan 8.210 nan 0.000 0.409 119 N N 0.690 119.450 118.700 0.098 0.000 2.104 119 N HA -0.219 4.519 4.740 -0.003 0.000 0.190 119 N C 1.882 177.408 175.510 0.027 0.000 1.024 119 N CA 1.247 54.333 53.050 0.061 0.000 0.853 119 N CB -0.414 38.074 38.487 0.002 0.000 1.008 119 N HN 0.353 nan 8.380 nan 0.000 0.424 120 R N 0.230 120.733 120.500 0.005 0.000 2.075 120 R HA 0.021 4.359 4.340 -0.003 0.000 0.226 120 R C 1.700 177.966 176.300 -0.057 0.000 1.114 120 R CA 1.394 57.476 56.100 -0.031 0.000 0.972 120 R CB -0.232 30.047 30.300 -0.035 0.000 0.869 120 R HN 0.060 nan 8.270 nan 0.000 0.437 121 T N 0.253 114.761 114.554 -0.076 0.000 2.777 121 T HA -0.082 4.266 4.350 -0.003 0.000 0.266 121 T C 0.965 175.454 174.700 -0.351 0.000 1.040 121 T CA 1.359 63.314 62.100 -0.242 0.000 1.141 121 T CB -0.154 68.504 68.868 -0.350 0.000 0.868 121 T HN 0.189 nan 8.240 nan 0.000 0.444 122 F N 0.940 120.884 119.950 -0.010 0.000 2.732 122 F HA 0.259 4.784 4.527 -0.004 0.000 0.303 122 F C 0.797 176.582 175.800 -0.025 0.000 1.110 122 F CA -0.420 57.578 58.000 -0.004 0.000 1.355 122 F CB -0.197 38.819 39.000 0.026 0.000 1.081 122 F HN 0.019 nan 8.300 nan 0.000 0.565 123 D N 1.541 121.969 120.400 0.048 0.000 2.699 123 D HA -0.209 4.429 4.640 -0.003 0.000 0.239 123 D C -0.727 175.534 176.300 -0.064 0.000 1.136 123 D CA 0.458 54.440 54.000 -0.029 0.000 0.668 123 D CB -1.076 39.697 40.800 -0.045 0.000 1.060 123 D HN 0.203 nan 8.370 nan 0.000 0.429 124 L N 0.363 121.558 121.223 -0.048 0.000 2.295 124 L HA 0.419 4.757 4.340 -0.003 0.000 0.285 124 L C 0.797 177.357 176.870 -0.518 0.000 1.035 124 L CA -0.835 53.920 54.840 -0.142 0.000 0.806 124 L CB 1.872 44.081 42.059 0.251 0.000 1.214 124 L HN 0.054 nan 8.230 nan 0.000 0.426 125 S N 3.234 118.068 115.700 -1.443 0.000 2.489 125 S HA 0.309 4.777 4.470 -0.003 0.000 0.277 125 S C -1.615 172.649 174.600 -0.560 0.000 1.230 125 S CA -1.400 56.147 58.200 -1.089 0.000 1.053 125 S CB 1.202 63.484 63.200 -1.529 0.000 0.955 125 S HN 0.362 nan 8.310 nan 0.000 0.488 126 P HA -0.172 nan 4.420 nan 0.000 0.216 126 P C 1.731 179.053 177.300 0.036 0.000 1.154 126 P CA 1.627 64.740 63.100 0.023 0.000 0.865 126 P CB -0.113 31.574 31.700 -0.021 0.000 0.789 127 S N -2.160 113.471 115.700 -0.115 0.000 2.420 127 S HA -0.209 4.259 4.470 -0.003 0.000 0.237 127 S C 1.743 176.397 174.600 0.091 0.000 1.023 127 S CA 0.928 59.108 58.200 -0.033 0.000 0.991 127 S CB -1.534 61.613 63.200 -0.089 0.000 0.792 127 S HN 0.126 nan 8.310 nan 0.000 0.488 128 W N 1.080 122.292 121.300 -0.146 0.000 2.358 128 W HA 0.080 4.739 4.660 -0.003 0.000 0.303 128 W C 2.110 178.464 176.519 -0.274 0.000 1.208 128 W CA 0.159 57.370 57.345 -0.223 0.000 1.274 128 W CB -1.608 27.591 29.460 -0.435 0.000 1.138 128 W HN 0.409 nan 8.180 nan 0.000 0.515 129 Y N -0.317 120.070 120.300 0.145 0.000 2.314 129 Y HA -0.115 4.433 4.550 -0.003 0.000 0.293 129 Y C 2.501 178.347 175.900 -0.091 0.000 1.129 129 Y CA 1.027 59.078 58.100 -0.081 0.000 1.201 129 Y CB -1.252 37.092 38.460 -0.193 0.000 0.999 129 Y HN -0.330 nan 8.280 nan 0.000 0.541 130 V N -0.087 119.906 119.914 0.132 0.000 2.427 130 V HA -0.244 3.874 4.120 -0.003 0.000 0.248 130 V C 2.297 178.455 176.094 0.108 0.000 1.051 130 V CA 2.023 64.383 62.300 0.101 0.000 1.048 130 V CB -0.415 31.474 31.823 0.110 0.000 0.666 130 V HN 0.274 nan 8.190 nan 0.000 0.456 131 E N 1.014 121.308 120.200 0.158 0.000 2.038 131 E HA -0.211 4.137 4.350 -0.003 0.000 0.195 131 E C 2.201 178.849 176.600 0.080 0.000 1.000 131 E CA 1.858 58.346 56.400 0.146 0.000 0.803 131 E CB -0.614 29.242 29.700 0.259 0.000 0.750 131 E HN 0.482 nan 8.360 nan 0.000 0.448 132 A N 0.380 123.214 122.820 0.023 0.000 1.917 132 A HA -0.191 4.127 4.320 -0.003 0.000 0.219 132 A C 2.357 179.974 177.584 0.055 0.000 1.182 132 A CA 1.733 53.759 52.037 -0.019 0.000 0.633 132 A CB -0.810 18.132 19.000 -0.097 0.000 0.819 132 A HN 0.364 nan 8.150 nan 0.000 0.448 133 L N -1.308 119.935 121.223 0.032 0.000 2.240 133 L HA -0.106 4.232 4.340 -0.003 0.000 0.211 133 L C 2.446 179.365 176.870 0.082 0.000 1.106 133 L CA 1.167 56.044 54.840 0.062 0.000 0.793 133 L CB -0.275 41.809 42.059 0.042 0.000 0.927 133 L HN 0.364 nan 8.230 nan 0.000 0.446 134 K N -0.921 119.524 120.400 0.076 0.000 2.155 134 K HA -0.184 4.134 4.320 -0.003 0.000 0.203 134 K C 2.023 178.639 176.600 0.027 0.000 1.052 134 K CA 1.109 57.425 56.287 0.048 0.000 0.948 134 K CB -0.180 32.350 32.500 0.049 0.000 0.728 134 K HN 0.141 nan 8.250 nan 0.000 0.448 135 Y N 1.991 122.270 120.300 -0.035 0.000 2.097 135 Y HA -0.241 4.307 4.550 -0.004 0.000 0.282 135 Y C 1.890 177.757 175.900 -0.055 0.000 1.152 135 Y CA 1.471 59.540 58.100 -0.052 0.000 1.136 135 Y CB -0.238 38.185 38.460 -0.061 0.000 0.975 135 Y HN -0.090 nan 8.280 nan 0.000 0.498 136 I N 0.534 121.176 120.570 0.121 0.000 2.194 136 I HA -0.355 3.813 4.170 -0.003 0.000 0.246 136 I C 2.523 178.588 176.117 -0.087 0.000 1.093 136 I CA 2.033 63.383 61.300 0.084 0.000 1.355 136 I CB -0.420 37.684 38.000 0.174 0.000 1.046 136 I HN 0.218 nan 8.210 nan 0.000 0.413 137 K N 1.111 121.451 120.400 -0.101 0.000 2.288 137 K HA -0.059 4.259 4.320 -0.003 0.000 0.201 137 K C 1.925 178.217 176.600 -0.514 0.000 1.048 137 K CA 1.095 57.233 56.287 -0.249 0.000 0.956 137 K CB 0.069 32.539 32.500 -0.049 0.000 0.746 137 K HN 0.299 nan 8.250 nan 0.000 0.461 138 A N 0.450 123.034 122.820 -0.393 0.000 2.147 138 A HA 0.082 4.400 4.320 -0.003 0.000 0.211 138 A C 1.233 178.561 177.584 -0.425 0.000 1.160 138 A CA 0.450 52.267 52.037 -0.367 0.000 0.781 138 A CB 0.073 18.892 19.000 -0.301 0.000 0.842 138 A HN 0.300 nan 8.150 nan 0.000 0.475 139 N N -0.374 118.028 118.700 -0.496 0.000 2.171 139 N HA 0.072 4.810 4.740 -0.003 0.000 0.212 139 N C -0.233 175.166 175.510 -0.185 0.000 1.184 139 N CA 0.048 52.868 53.050 -0.384 0.000 0.888 139 N CB 0.329 38.463 38.487 -0.589 0.000 1.038 139 N HN 0.770 nan 8.380 nan 0.000 0.517 144 L N 2.153 123.583 121.223 0.345 0.000 2.464 144 L HA 0.638 4.976 4.340 -0.003 0.000 0.264 144 L C 0.870 177.807 176.870 0.111 0.000 1.199 144 L CA -0.066 54.829 54.840 0.092 0.000 0.818 144 L CB 1.298 43.246 42.059 -0.186 0.000 1.102 144 L HN 0.308 nan 8.230 nan 0.000 0.473 145 S N -0.371 115.358 115.700 0.048 0.000 2.697 145 S HA 0.887 5.355 4.470 -0.003 0.000 0.289 145 S C -0.002 174.612 174.600 0.023 0.000 1.149 145 S CA -0.304 57.923 58.200 0.046 0.000 0.850 145 S CB 1.519 64.741 63.200 0.036 0.000 1.151 145 S HN 1.207 nan 8.310 nan 0.000 0.491 146 G N 1.344 110.157 108.800 0.021 0.000 2.575 146 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.267 146 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.267 146 G C 0.137 175.040 174.900 0.005 0.000 1.264 146 G CA 0.707 45.814 45.100 0.012 0.000 0.935 146 G HN 0.779 nan 8.290 nan 0.000 0.568 147 D N 1.393 121.795 120.400 0.002 0.000 2.116 147 D HA -0.070 4.568 4.640 -0.003 0.000 0.193 147 D C 0.349 176.642 176.300 -0.011 0.000 0.998 147 D CA 2.095 56.094 54.000 -0.003 0.000 0.836 147 D CB -1.355 39.447 40.800 0.003 0.000 0.951 147 D HN 0.312 nan 8.370 nan 0.000 0.449 148 P HA -0.147 nan 4.420 nan 0.000 0.216 148 P C 1.240 178.499 177.300 -0.068 0.000 1.154 148 P CA 2.207 65.289 63.100 -0.030 0.000 0.865 148 P CB -0.056 31.625 31.700 -0.032 0.000 0.789 149 A N -0.989 121.801 122.820 -0.050 0.000 1.897 149 A HA -0.022 4.296 4.320 -0.003 0.000 0.215 149 A C 1.331 178.909 177.584 -0.009 0.000 1.181 149 A CA 0.891 52.901 52.037 -0.045 0.000 0.620 149 A CB -1.340 17.712 19.000 0.087 0.000 0.821 149 A HN -0.000 nan 8.150 nan 0.000 0.443 162 A N 1.278 124.048 122.820 -0.082 0.000 1.930 162 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 162 A C 1.749 179.357 177.584 0.040 0.000 1.175 162 A CA 1.625 53.676 52.037 0.024 0.000 0.627 162 A CB -0.524 18.431 19.000 -0.074 0.000 0.815 162 A HN 0.216 nan 8.150 nan 0.000 0.443 163 N N 0.008 118.726 118.700 0.029 0.000 2.223 163 N HA -0.111 4.627 4.740 -0.003 0.000 0.185 163 N C 1.956 177.469 175.510 0.007 0.000 1.016 163 N CA 1.340 54.440 53.050 0.084 0.000 0.863 163 N CB -0.520 38.027 38.487 0.100 0.000 0.983 163 N HN 0.445 nan 8.380 nan 0.000 0.429 164 S N -0.108 115.505 115.700 -0.144 0.000 2.372 164 S HA -0.188 4.280 4.470 -0.003 0.000 0.227 164 S C 1.651 176.174 174.600 -0.128 0.000 1.044 164 S CA 1.246 59.309 58.200 -0.229 0.000 1.050 164 S CB -0.291 62.570 63.200 -0.566 0.000 0.901 164 S HN 0.339 nan 8.310 nan 0.000 0.447 165 Y N 1.304 121.660 120.300 0.093 0.000 2.220 165 Y HA 0.116 4.664 4.550 -0.004 0.000 0.291 165 Y C 2.225 178.247 175.900 0.204 0.000 1.129 165 Y CA 0.317 58.494 58.100 0.129 0.000 1.161 165 Y CB -0.786 37.726 38.460 0.085 0.000 0.997 165 Y HN 0.266 nan 8.280 nan 0.000 0.522 166 I N 0.035 120.786 120.570 0.302 0.000 2.163 166 I HA -0.305 3.863 4.170 -0.003 0.000 0.243 166 I C 1.715 177.960 176.117 0.214 0.000 1.085 166 I CA 1.680 63.132 61.300 0.252 0.000 1.347 166 I CB -0.362 37.764 38.000 0.209 0.000 1.044 166 I HN 0.140 nan 8.210 nan 0.000 0.408 167 D N -0.227 120.277 120.400 0.173 0.000 2.264 167 D HA -0.198 4.439 4.640 -0.003 0.000 0.208 167 D C 1.848 178.256 176.300 0.180 0.000 0.966 167 D CA 1.027 55.113 54.000 0.142 0.000 0.864 167 D CB -0.206 40.654 40.800 0.100 0.000 0.933 167 D HN 0.383 nan 8.370 nan 0.000 0.499 168 Y N 1.636 122.000 120.300 0.107 0.000 2.200 168 Y HA -0.103 4.445 4.550 -0.004 0.000 0.290 168 Y C 2.256 178.232 175.900 0.126 0.000 1.137 168 Y CA 1.486 59.654 58.100 0.113 0.000 1.163 168 Y CB -0.341 38.212 38.460 0.155 0.000 0.988 168 Y HN -0.056 nan 8.280 nan 0.000 0.518 169 A N 0.553 123.503 122.820 0.216 0.000 1.877 169 A HA -0.187 4.131 4.320 -0.003 0.000 0.216 169 A C 2.312 179.954 177.584 0.096 0.000 1.186 169 A CA 2.032 54.164 52.037 0.159 0.000 0.620 169 A CB -1.224 17.989 19.000 0.354 0.000 0.822 169 A HN 0.557 nan 8.150 nan 0.000 0.443 170 I N 0.159 120.794 120.570 0.110 0.000 2.264 170 I HA -0.284 3.884 4.170 -0.003 0.000 0.248 170 I C 1.945 178.082 176.117 0.034 0.000 1.111 170 I CA 1.279 62.626 61.300 0.077 0.000 1.382 170 I CB -0.342 37.707 38.000 0.080 0.000 1.060 170 I HN 0.349 nan 8.210 nan 0.000 0.418 171 N N 0.594 119.295 118.700 0.001 0.000 2.416 171 N HA 0.015 4.753 4.740 -0.003 0.000 0.177 171 N C 1.752 177.217 175.510 -0.074 0.000 1.036 171 N CA 1.064 54.099 53.050 -0.024 0.000 0.901 171 N CB 0.085 38.560 38.487 -0.020 0.000 0.976 171 N HN 0.304 nan 8.380 nan 0.000 0.444 172 A N 0.397 123.139 122.820 -0.130 0.000 2.119 172 A HA 0.066 4.384 4.320 -0.003 0.000 0.217 172 A C 1.986 179.540 177.584 -0.050 0.000 1.153 172 A CA 0.545 52.500 52.037 -0.137 0.000 0.692 172 A CB -0.243 18.636 19.000 -0.202 0.000 0.799 172 A HN 0.184 nan 8.150 nan 0.000 0.458 173 L N -0.515 120.703 121.223 -0.008 0.000 2.567 173 L HA 0.142 4.480 4.340 -0.003 0.000 0.225 173 L C 0.414 177.289 176.870 0.008 0.000 1.119 173 L CA -0.065 54.785 54.840 0.017 0.000 0.871 173 L CB 0.123 42.219 42.059 0.060 0.000 1.036 173 L HN 0.179 nan 8.230 nan 0.000 0.459 174 S N 0.000 115.701 115.700 0.002 0.000 2.498 174 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 174 S CA 0.000 58.204 58.200 0.006 0.000 1.107 174 S CB 0.000 63.210 63.200 0.017 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517