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 1o8q_1_E DATA FIRST_RESID 5 DATA SEQUENCE EYKVAILTVS DTVSAGAGPD RSGPRAVSVV DSSSEKLGGA KVVATAVVPD DATA SEQUENCE EVERIKDILQ KWSDVDEMDL ILTLGGTGFT PRDVTPEATK KVIERETPGL DATA SEQUENCE LFVMMQEALK ITPFAMLSRS AAGIRGSTLI INMPGNPNAV AECMEALLPA DATA SEQUENCE LKHALKQIKG 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.424 176.600 -0.293 0.000 1.382 5 E CA 0.000 56.261 56.400 -0.232 0.000 0.976 5 E CB 0.000 29.508 29.700 -0.320 0.000 0.812 6 Y N 2.426 122.713 120.300 -0.021 0.000 2.326 6 Y HA 0.489 5.039 4.550 -0.000 0.000 0.337 6 Y C -0.158 175.718 175.900 -0.039 0.000 1.023 6 Y CA -0.969 57.115 58.100 -0.026 0.000 1.143 6 Y CB 1.504 39.952 38.460 -0.019 0.000 1.183 6 Y HN -0.183 nan 8.280 nan 0.000 0.485 7 K N 3.946 124.420 120.400 0.124 0.000 2.284 7 K HA 0.368 4.688 4.320 0.000 0.000 0.287 7 K C -0.959 175.631 176.600 -0.016 0.000 1.081 7 K CA -0.424 55.872 56.287 0.016 0.000 0.910 7 K CB 0.998 33.482 32.500 -0.026 0.000 1.088 7 K HN 0.356 nan 8.250 nan 0.000 0.478 8 V N 2.188 122.077 119.914 -0.041 0.000 2.472 8 V HA 0.556 4.676 4.120 0.000 0.000 0.290 8 V C -0.012 175.979 176.094 -0.171 0.000 1.037 8 V CA -0.863 61.395 62.300 -0.070 0.000 0.908 8 V CB 1.428 33.233 31.823 -0.030 0.000 0.985 8 V HN 0.844 nan 8.190 nan 0.000 0.454 9 A N 5.538 128.219 122.820 -0.231 0.000 2.386 9 A HA 0.892 5.212 4.320 0.000 0.000 0.311 9 A C -0.891 176.600 177.584 -0.156 0.000 1.068 9 A CA -0.581 51.184 52.037 -0.453 0.000 0.743 9 A CB 1.145 19.441 19.000 -1.173 0.000 1.258 9 A HN 0.745 nan 8.150 nan 0.000 0.429 10 I N 2.728 123.268 120.570 -0.051 0.000 2.382 10 I HA 0.288 4.458 4.170 0.000 0.000 0.286 10 I C -1.081 175.240 176.117 0.339 0.000 1.002 10 I CA -0.664 60.726 61.300 0.150 0.000 1.135 10 I CB 1.641 39.684 38.000 0.071 0.000 1.288 10 I HN 0.541 nan 8.210 nan 0.000 0.448 11 L N 6.622 128.061 121.223 0.361 0.000 2.272 11 L HA 0.474 4.814 4.340 0.000 0.000 0.289 11 L C -0.090 176.851 176.870 0.118 0.000 1.032 11 L CA 0.340 55.331 54.840 0.251 0.000 0.810 11 L CB 1.528 43.644 42.059 0.095 0.000 1.205 11 L HN 0.465 nan 8.230 nan 0.000 0.422 12 T N 4.848 119.456 114.554 0.090 0.000 2.767 12 T HA 0.494 4.844 4.350 0.000 0.000 0.288 12 T C -0.463 174.251 174.700 0.023 0.000 0.963 12 T CA -0.279 61.853 62.100 0.053 0.000 1.019 12 T CB 0.911 69.811 68.868 0.052 0.000 0.923 12 T HN 0.361 nan 8.240 nan 0.000 0.468 13 V N 3.599 123.522 119.914 0.015 0.000 2.347 13 V HA 0.736 4.856 4.120 0.000 0.000 0.280 13 V C 0.072 176.168 176.094 0.004 0.000 1.021 13 V CA -0.501 61.799 62.300 0.000 0.000 0.847 13 V CB 1.259 33.079 31.823 -0.005 0.000 0.990 13 V HN 0.909 nan 8.190 nan 0.000 0.444 14 S N 2.758 118.458 115.700 0.000 0.000 2.561 14 S HA 0.213 4.683 4.470 0.000 0.000 0.292 14 S C 0.265 174.864 174.600 -0.001 0.000 1.107 14 S CA -0.615 57.587 58.200 0.003 0.000 0.969 14 S CB 1.311 64.516 63.200 0.008 0.000 1.150 14 S HN 0.739 nan 8.310 nan 0.000 0.451 15 D N 2.969 123.368 120.400 -0.002 0.000 2.116 15 D HA -0.098 4.542 4.640 0.000 0.000 0.193 15 D C 1.805 178.104 176.300 -0.001 0.000 0.998 15 D CA 2.061 56.059 54.000 -0.003 0.000 0.836 15 D CB -0.269 40.529 40.800 -0.003 0.000 0.951 15 D HN 0.663 nan 8.370 nan 0.000 0.449 16 T N 0.516 115.071 114.554 0.001 0.000 2.652 16 T HA -0.118 4.232 4.350 0.000 0.000 0.267 16 T C 2.222 176.923 174.700 0.003 0.000 1.039 16 T CA 1.215 63.316 62.100 0.001 0.000 1.153 16 T CB -0.366 68.503 68.868 0.002 0.000 0.863 16 T HN -0.024 nan 8.240 nan 0.000 0.428 17 V N 1.037 120.954 119.914 0.005 0.000 2.379 17 V HA -0.117 4.003 4.120 0.000 0.000 0.245 17 V C 2.682 178.780 176.094 0.007 0.000 1.044 17 V CA 1.806 64.110 62.300 0.008 0.000 1.036 17 V CB -0.772 31.058 31.823 0.012 0.000 0.664 17 V HN 0.505 nan 8.190 nan 0.000 0.453 18 S N 0.465 116.167 115.700 0.004 0.000 2.382 18 S HA -0.153 4.317 4.470 0.000 0.000 0.228 18 S C 1.957 176.558 174.600 0.001 0.000 1.027 18 S CA 1.534 59.735 58.200 0.001 0.000 0.991 18 S CB -0.286 62.911 63.200 -0.005 0.000 0.823 18 S HN 0.607 nan 8.310 nan 0.000 0.469 19 A N -0.316 122.504 122.820 0.000 0.000 2.206 19 A HA 0.452 4.772 4.320 0.000 0.000 0.211 19 A C 1.783 179.369 177.584 0.002 0.000 1.158 19 A CA 1.054 53.091 52.037 0.000 0.000 0.761 19 A CB -1.113 17.886 19.000 -0.001 0.000 0.801 19 A HN 1.421 nan 8.150 nan 0.000 0.473 20 G N -2.110 106.692 108.800 0.004 0.000 2.179 20 G HA2 -0.098 3.862 3.960 0.000 0.000 0.260 20 G HA3 -0.098 3.862 3.960 0.000 0.000 0.260 20 G C 1.045 175.947 174.900 0.004 0.000 0.977 20 G CA 0.749 45.852 45.100 0.005 0.000 0.641 20 G HN 1.448 nan 8.290 nan 0.000 0.533 21 A N -0.373 122.449 122.820 0.003 0.000 2.206 21 A HA 0.621 4.941 4.320 0.000 0.000 0.211 21 A C 1.484 179.069 177.584 0.002 0.000 1.158 21 A CA 1.700 53.738 52.037 0.002 0.000 0.761 21 A CB -0.009 18.992 19.000 0.001 0.000 0.801 21 A HN 2.132 nan 8.150 nan 0.000 0.473 22 G N -1.078 107.724 108.800 0.004 0.000 2.601 22 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 22 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 22 G C -3.460 171.444 174.900 0.006 0.000 1.456 22 G CA -0.728 44.374 45.100 0.004 0.000 0.804 22 G HN -0.012 nan 8.290 nan 0.000 0.499 23 P HA 0.345 nan 4.420 nan 0.000 0.278 23 P C -1.321 175.986 177.300 0.011 0.000 1.258 23 P CA -0.363 62.742 63.100 0.009 0.000 0.811 23 P CB 1.839 33.543 31.700 0.008 0.000 1.063 24 D N 0.956 121.364 120.400 0.014 0.000 2.347 24 D HA 0.128 4.768 4.640 0.000 0.000 0.235 24 D C 0.784 177.094 176.300 0.016 0.000 1.149 24 D CA -0.181 53.829 54.000 0.017 0.000 0.850 24 D CB 0.520 41.335 40.800 0.024 0.000 1.061 24 D HN 0.195 nan 8.370 nan 0.000 0.487 25 R N 1.814 122.322 120.500 0.014 0.000 2.282 25 R HA 0.118 4.458 4.340 0.000 0.000 0.195 25 R C 1.395 177.703 176.300 0.014 0.000 0.909 25 R CA 0.096 56.203 56.100 0.012 0.000 1.039 25 R CB 0.517 30.822 30.300 0.008 0.000 1.015 25 R HN 0.271 nan 8.270 nan 0.000 0.513 26 S N -0.269 115.442 115.700 0.018 0.000 2.460 26 S HA 0.052 4.522 4.470 0.000 0.000 0.226 26 S C 1.894 176.509 174.600 0.025 0.000 1.057 26 S CA 0.623 58.836 58.200 0.021 0.000 0.948 26 S CB 0.129 63.342 63.200 0.022 0.000 0.822 26 S HN 0.483 nan 8.310 nan 0.000 0.512 27 G N 3.797 112.615 108.800 0.030 0.000 2.631 27 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 27 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 27 G C -0.540 174.377 174.900 0.028 0.000 1.214 27 G CA 1.450 46.572 45.100 0.036 0.000 0.785 27 G HN 0.452 nan 8.290 nan 0.000 0.596 28 P HA -0.084 nan 4.420 nan 0.000 0.217 28 P C 1.689 178.998 177.300 0.015 0.000 1.150 28 P CA 1.119 64.229 63.100 0.017 0.000 0.832 28 P CB -0.064 31.645 31.700 0.015 0.000 0.787 29 R N 0.426 120.935 120.500 0.016 0.000 2.083 29 R HA -0.056 4.284 4.340 0.000 0.000 0.237 29 R C 2.529 178.839 176.300 0.016 0.000 1.137 29 R CA 1.978 58.087 56.100 0.015 0.000 0.951 29 R CB -1.871 28.438 30.300 0.015 0.000 0.851 29 R HN 0.151 nan 8.270 nan 0.000 0.434 30 A N -0.157 122.675 122.820 0.020 0.000 1.877 30 A HA -0.139 4.181 4.320 0.000 0.000 0.216 30 A C 2.366 179.961 177.584 0.017 0.000 1.186 30 A CA 1.869 53.919 52.037 0.022 0.000 0.620 30 A CB -0.884 18.134 19.000 0.030 0.000 0.822 30 A HN 0.118 nan 8.150 nan 0.000 0.443 31 V N 0.300 120.223 119.914 0.016 0.000 2.282 31 V HA -0.278 3.842 4.120 0.000 0.000 0.249 31 V C 2.960 179.059 176.094 0.008 0.000 1.057 31 V CA 2.591 64.896 62.300 0.008 0.000 1.032 31 V CB -0.958 30.869 31.823 0.006 0.000 0.645 31 V HN 0.778 nan 8.190 nan 0.000 0.447 32 S N -0.612 115.093 115.700 0.010 0.000 2.383 32 S HA -0.139 4.331 4.470 0.000 0.000 0.227 32 S C 1.971 176.577 174.600 0.011 0.000 1.026 32 S CA 1.713 59.918 58.200 0.009 0.000 0.981 32 S CB -0.193 63.012 63.200 0.009 0.000 0.818 32 S HN 0.308 nan 8.310 nan 0.000 0.472 33 V N 1.659 121.581 119.914 0.013 0.000 2.295 33 V HA -0.134 3.986 4.120 0.000 0.000 0.246 33 V C 2.637 178.740 176.094 0.015 0.000 1.049 33 V CA 1.854 64.163 62.300 0.014 0.000 1.024 33 V CB -0.810 31.022 31.823 0.016 0.000 0.648 33 V HN 0.467 nan 8.190 nan 0.000 0.447 34 V N 0.203 120.126 119.914 0.014 0.000 2.255 34 V HA -0.325 3.795 4.120 0.000 0.000 0.247 34 V C 2.312 178.416 176.094 0.017 0.000 1.051 34 V CA 2.526 64.835 62.300 0.016 0.000 1.018 34 V CB -0.753 31.076 31.823 0.011 0.000 0.641 34 V HN 0.592 nan 8.190 nan 0.000 0.445 35 D N 0.400 120.807 120.400 0.012 0.000 2.133 35 D HA -0.173 4.467 4.640 0.000 0.000 0.195 35 D C 2.146 178.453 176.300 0.012 0.000 0.997 35 D CA 1.751 55.757 54.000 0.010 0.000 0.840 35 D CB -0.115 40.689 40.800 0.006 0.000 0.947 35 D HN 0.555 nan 8.370 nan 0.000 0.452 36 S N -1.820 113.888 115.700 0.012 0.000 2.631 36 S HA 0.141 4.611 4.470 0.000 0.000 0.217 36 S C 1.359 175.968 174.600 0.016 0.000 0.958 36 S CA 0.017 58.225 58.200 0.013 0.000 0.920 36 S CB 0.377 63.584 63.200 0.011 0.000 0.776 36 S HN 0.003 nan 8.310 nan 0.000 0.517 37 S N 0.735 116.447 115.700 0.020 0.000 2.539 37 S HA 0.233 4.703 4.470 0.000 0.000 0.221 37 S C 1.587 176.206 174.600 0.033 0.000 0.987 37 S CA 0.279 58.494 58.200 0.025 0.000 0.929 37 S CB 0.035 63.250 63.200 0.025 0.000 0.832 37 S HN 0.607 nan 8.310 nan 0.000 0.492 38 S N 2.421 118.140 115.700 0.031 0.000 2.372 38 S HA -0.243 4.227 4.470 0.000 0.000 0.227 38 S C 1.868 176.495 174.600 0.045 0.000 1.044 38 S CA 1.585 59.808 58.200 0.040 0.000 1.050 38 S CB -0.259 62.956 63.200 0.025 0.000 0.901 38 S HN 0.586 nan 8.310 nan 0.000 0.447 39 E N 0.263 120.482 120.200 0.032 0.000 2.031 39 E HA -0.148 4.202 4.350 0.000 0.000 0.193 39 E C 2.240 178.866 176.600 0.043 0.000 0.994 39 E CA 1.022 57.440 56.400 0.030 0.000 0.800 39 E CB -0.156 29.557 29.700 0.020 0.000 0.752 39 E HN 0.391 nan 8.360 nan 0.000 0.447 40 K N 0.304 120.728 120.400 0.040 0.000 2.209 40 K HA -0.096 4.224 4.320 0.000 0.000 0.204 40 K C 1.998 178.634 176.600 0.060 0.000 1.048 40 K CA 0.574 56.887 56.287 0.043 0.000 0.940 40 K CB -0.076 32.444 32.500 0.033 0.000 0.729 40 K HN 0.234 nan 8.250 nan 0.000 0.451 41 L N -0.043 121.225 121.223 0.075 0.000 2.591 41 L HA 0.064 4.404 4.340 0.000 0.000 0.228 41 L C 0.812 177.808 176.870 0.209 0.000 1.133 41 L CA 0.233 55.138 54.840 0.108 0.000 0.880 41 L CB -0.031 42.086 42.059 0.097 0.000 1.033 41 L HN 0.306 nan 8.230 nan 0.000 0.450 42 G N 0.226 109.121 108.800 0.159 0.000 2.198 42 G HA2 -0.135 3.825 3.960 0.000 0.000 0.257 42 G HA3 -0.135 3.825 3.960 0.000 0.000 0.257 42 G C 0.603 175.545 174.900 0.069 0.000 1.042 42 G CA 0.084 45.276 45.100 0.153 0.000 0.791 42 G HN 0.763 nan 8.290 nan 0.000 0.502 43 G N -1.851 106.985 108.800 0.060 0.000 2.940 43 G HA2 0.504 4.464 3.960 0.000 0.000 0.273 43 G HA3 0.504 4.464 3.960 0.000 0.000 0.273 43 G C 0.104 175.027 174.900 0.038 0.000 1.030 43 G CA 0.805 45.906 45.100 0.001 0.000 1.066 43 G HN 2.412 nan 8.290 nan 0.000 0.466 44 A N 2.447 125.317 122.820 0.083 0.000 2.475 44 A HA 0.965 5.285 4.320 0.000 0.000 0.301 44 A C -0.197 177.416 177.584 0.048 0.000 1.059 44 A CA -0.428 51.678 52.037 0.115 0.000 0.710 44 A CB 2.166 21.267 19.000 0.169 0.000 1.288 44 A HN 1.037 nan 8.150 nan 0.000 0.408 45 K N 1.727 122.146 120.400 0.031 0.000 2.513 45 K HA 0.522 4.842 4.320 0.000 0.000 0.251 45 K C -1.521 175.068 176.600 -0.019 0.000 0.939 45 K CA -0.499 55.788 56.287 0.000 0.000 0.793 45 K CB 2.087 34.579 32.500 -0.013 0.000 1.241 45 K HN 0.506 nan 8.250 nan 0.000 0.431 46 V N 4.370 124.268 119.914 -0.027 0.000 2.479 46 V HA 0.053 4.173 4.120 0.000 0.000 0.281 46 V C 0.863 176.914 176.094 -0.072 0.000 1.031 46 V CA -0.080 62.187 62.300 -0.055 0.000 1.038 46 V CB 1.123 32.921 31.823 -0.042 0.000 0.981 46 V HN 0.658 nan 8.190 nan 0.000 0.478 47 V N 3.920 123.765 119.914 -0.115 0.000 3.645 47 V HA 0.590 4.710 4.120 0.000 0.000 0.275 47 V C 0.600 176.599 176.094 -0.158 0.000 1.356 47 V CA 1.013 63.241 62.300 -0.119 0.000 1.051 47 V CB 0.677 32.426 31.823 -0.123 0.000 0.828 47 V HN 0.974 nan 8.190 nan 0.000 0.441 48 A N -0.300 122.387 122.820 -0.222 0.000 2.577 48 A HA 0.691 5.011 4.320 0.000 0.000 0.297 48 A C -0.353 177.101 177.584 -0.217 0.000 1.060 48 A CA 0.197 52.088 52.037 -0.244 0.000 0.697 48 A CB 1.447 20.190 19.000 -0.427 0.000 1.281 48 A HN 0.211 nan 8.150 nan 0.000 0.402 49 T N -1.019 113.525 114.554 -0.017 0.000 2.916 49 T HA 0.994 5.344 4.350 0.000 0.000 0.292 49 T C -0.284 174.607 174.700 0.318 0.000 1.064 49 T CA -0.169 62.014 62.100 0.138 0.000 1.011 49 T CB 1.837 70.762 68.868 0.094 0.000 1.152 49 T HN 2.422 nan 8.240 nan 0.000 0.510 50 A N 0.810 123.875 122.820 0.408 0.000 2.606 50 A HA 0.753 5.073 4.320 0.000 0.000 0.293 50 A C -1.332 176.331 177.584 0.131 0.000 1.082 50 A CA -0.819 51.374 52.037 0.261 0.000 0.685 50 A CB 1.721 20.875 19.000 0.255 0.000 1.284 50 A HN 0.988 nan 8.150 nan 0.000 0.408 51 V N 1.282 121.233 119.914 0.062 0.000 2.495 51 V HA 0.704 4.824 4.120 0.000 0.000 0.298 51 V C -0.116 175.972 176.094 -0.011 0.000 1.031 51 V CA -0.399 61.917 62.300 0.027 0.000 0.871 51 V CB 1.350 33.191 31.823 0.029 0.000 0.988 51 V HN 1.351 nan 8.190 nan 0.000 0.432 52 V N 3.040 122.937 119.914 -0.028 0.000 2.962 52 V HA 0.796 4.916 4.120 0.000 0.000 0.313 52 V C -2.686 173.391 176.094 -0.029 0.000 1.099 52 V CA -2.477 59.797 62.300 -0.044 0.000 0.971 52 V CB 2.218 33.992 31.823 -0.082 0.000 1.028 52 V HN 0.653 nan 8.190 nan 0.000 0.430 53 P HA 0.190 nan 4.420 nan 0.000 0.275 53 P C -0.649 176.637 177.300 -0.022 0.000 1.266 53 P CA -0.119 62.969 63.100 -0.020 0.000 0.793 53 P CB 0.522 32.211 31.700 -0.019 0.000 1.074 54 D N 1.019 121.409 120.400 -0.016 0.000 2.688 54 D HA 0.117 4.757 4.640 0.000 0.000 0.228 54 D C -0.130 176.159 176.300 -0.019 0.000 1.116 54 D CA 0.745 54.736 54.000 -0.015 0.000 1.023 54 D CB -0.112 40.683 40.800 -0.008 0.000 1.100 54 D HN 0.345 nan 8.370 nan 0.000 0.487 55 E N -0.004 120.181 120.200 -0.026 0.000 2.263 55 E HA 0.096 4.446 4.350 0.000 0.000 0.268 55 E C 1.423 178.002 176.600 -0.035 0.000 0.884 55 E CA -0.563 55.820 56.400 -0.028 0.000 0.766 55 E CB 2.376 32.060 29.700 -0.028 0.000 1.196 55 E HN -0.029 nan 8.360 nan 0.000 0.416 56 V N 0.626 120.521 119.914 -0.032 0.000 2.332 56 V HA -0.245 3.875 4.120 0.000 0.000 0.248 56 V C 1.603 177.672 176.094 -0.043 0.000 1.055 56 V CA 1.388 63.666 62.300 -0.036 0.000 1.038 56 V CB -0.326 31.479 31.823 -0.030 0.000 0.651 56 V HN 0.563 nan 8.190 nan 0.000 0.450 57 E N 0.585 120.761 120.200 -0.040 0.000 2.051 57 E HA -0.148 4.202 4.350 0.000 0.000 0.192 57 E C 2.454 179.018 176.600 -0.059 0.000 0.991 57 E CA 1.254 57.628 56.400 -0.044 0.000 0.799 57 E CB -0.448 29.230 29.700 -0.035 0.000 0.748 57 E HN 0.537 nan 8.360 nan 0.000 0.449 58 R N 0.437 120.901 120.500 -0.060 0.000 2.081 58 R HA -0.052 4.288 4.340 0.000 0.000 0.235 58 R C 2.550 178.784 176.300 -0.109 0.000 1.131 58 R CA 0.782 56.835 56.100 -0.078 0.000 0.960 58 R CB -0.839 29.421 30.300 -0.066 0.000 0.856 58 R HN 0.284 nan 8.270 nan 0.000 0.436 59 I N 0.903 121.416 120.570 -0.095 0.000 2.163 59 I HA -0.256 3.914 4.170 0.000 0.000 0.240 59 I C 2.398 178.441 176.117 -0.124 0.000 1.081 59 I CA 1.297 62.529 61.300 -0.114 0.000 1.353 59 I CB -0.329 37.625 38.000 -0.077 0.000 1.054 59 I HN 0.083 nan 8.210 nan 0.000 0.407 60 K N 0.765 121.113 120.400 -0.088 0.000 2.034 60 K HA -0.250 4.070 4.320 0.000 0.000 0.214 60 K C 1.808 178.349 176.600 -0.099 0.000 1.051 60 K CA 2.107 58.348 56.287 -0.077 0.000 0.931 60 K CB -0.397 32.071 32.500 -0.054 0.000 0.715 60 K HN 0.292 nan 8.250 nan 0.000 0.446 61 D N 0.748 121.084 120.400 -0.106 0.000 2.116 61 D HA -0.177 4.463 4.640 0.000 0.000 0.193 61 D C 1.903 178.096 176.300 -0.178 0.000 0.998 61 D CA 1.033 54.965 54.000 -0.113 0.000 0.836 61 D CB -0.168 40.572 40.800 -0.101 0.000 0.951 61 D HN 0.120 nan 8.370 nan 0.000 0.449 62 I N 0.619 121.019 120.570 -0.282 0.000 2.202 62 I HA -0.176 3.994 4.170 0.000 0.000 0.242 62 I C 2.535 178.350 176.117 -0.504 0.000 1.091 62 I CA 0.655 61.629 61.300 -0.544 0.000 1.368 62 I CB -0.808 36.737 38.000 -0.759 0.000 1.058 62 I HN 0.065 nan 8.210 nan 0.000 0.410 63 L N -0.010 121.040 121.223 -0.289 0.000 2.079 63 L HA -0.255 4.085 4.340 0.000 0.000 0.210 63 L C 2.646 179.502 176.870 -0.023 0.000 1.081 63 L CA 1.407 56.184 54.840 -0.105 0.000 0.752 63 L CB -0.627 41.397 42.059 -0.058 0.000 0.896 63 L HN 0.315 nan 8.230 nan 0.000 0.433 64 Q N -0.032 119.737 119.800 -0.052 0.000 2.016 64 Q HA -0.248 4.092 4.340 0.000 0.000 0.200 64 Q C 2.295 178.307 176.000 0.021 0.000 0.978 64 Q CA 1.682 57.479 55.803 -0.011 0.000 0.833 64 Q CB -0.078 28.645 28.738 -0.024 0.000 0.895 64 Q HN 0.320 nan 8.270 nan 0.000 0.427 65 K N -0.226 120.168 120.400 -0.011 0.000 2.032 65 K HA -0.196 4.123 4.320 0.000 0.000 0.209 65 K C 1.721 178.442 176.600 0.202 0.000 1.048 65 K CA 1.520 57.839 56.287 0.053 0.000 0.927 65 K CB -0.061 32.438 32.500 -0.001 0.000 0.712 65 K HN 0.245 nan 8.250 nan 0.000 0.441 66 W N 0.812 122.115 121.300 0.005 0.000 2.425 66 W HA 0.010 4.670 4.660 -0.000 0.000 0.277 66 W C 2.338 178.862 176.519 0.007 0.000 1.231 66 W CA 0.534 57.883 57.345 0.007 0.000 1.248 66 W CB -0.768 28.696 29.460 0.007 0.000 1.117 66 W HN 0.112 nan 8.180 nan 0.000 0.568 67 S N -0.123 115.712 115.700 0.225 0.000 2.356 67 S HA -0.109 4.361 4.470 0.000 0.000 0.219 67 S C 1.298 175.953 174.600 0.091 0.000 1.036 67 S CA 1.423 59.701 58.200 0.129 0.000 0.965 67 S CB -0.225 63.031 63.200 0.092 0.000 0.864 67 S HN 0.093 nan 8.310 nan 0.000 0.471 68 D N 0.712 121.160 120.400 0.081 0.000 2.162 68 D HA 0.066 4.706 4.640 0.000 0.000 0.205 68 D C 1.955 178.290 176.300 0.057 0.000 0.964 68 D CA 0.677 54.711 54.000 0.056 0.000 0.847 68 D CB -0.211 40.613 40.800 0.040 0.000 0.988 68 D HN 0.213 nan 8.370 nan 0.000 0.480 69 V N 1.133 121.092 119.914 0.076 0.000 2.521 69 V HA -0.043 4.077 4.120 0.000 0.000 0.239 69 V C 1.475 177.612 176.094 0.073 0.000 1.053 69 V CA 1.132 63.474 62.300 0.069 0.000 1.073 69 V CB -0.114 31.754 31.823 0.074 0.000 0.746 69 V HN 0.002 nan 8.190 nan 0.000 0.476 70 D N -0.217 120.245 120.400 0.103 0.000 2.347 70 D HA 0.000 4.640 4.640 0.000 0.000 0.213 70 D C 0.487 176.808 176.300 0.035 0.000 0.985 70 D CA 0.223 54.263 54.000 0.066 0.000 0.879 70 D CB -0.032 40.810 40.800 0.070 0.000 0.919 70 D HN 0.548 nan 8.370 nan 0.000 0.526 71 E N 0.705 120.938 120.200 0.055 0.000 2.230 71 E HA -0.182 4.168 4.350 0.000 0.000 0.206 71 E C -0.115 176.498 176.600 0.021 0.000 1.309 71 E CA 0.065 56.490 56.400 0.041 0.000 0.697 71 E CB -0.672 29.046 29.700 0.030 0.000 1.146 71 E HN 0.234 nan 8.360 nan 0.000 0.363 72 M N 0.492 120.103 119.600 0.018 0.000 2.240 72 M HA 0.046 4.526 4.480 0.000 0.000 0.333 72 M C 1.320 177.629 176.300 0.015 0.000 1.110 72 M CA 0.533 55.822 55.300 -0.019 0.000 1.173 72 M CB 0.265 32.827 32.600 -0.063 0.000 1.458 72 M HN 0.054 nan 8.290 nan 0.000 0.458 73 D N 0.822 121.232 120.400 0.016 0.000 2.240 73 D HA 0.120 4.760 4.640 0.000 0.000 0.206 73 D C 0.023 176.308 176.300 -0.026 0.000 0.963 73 D CA 0.786 54.795 54.000 0.015 0.000 0.863 73 D CB 0.541 41.385 40.800 0.073 0.000 0.973 73 D HN 0.284 nan 8.370 nan 0.000 0.501 74 L N 0.915 122.126 121.223 -0.021 0.000 2.476 74 L HA 0.401 4.741 4.340 0.000 0.000 0.269 74 L C -1.673 175.202 176.870 0.009 0.000 0.965 74 L CA -0.462 54.366 54.840 -0.020 0.000 0.845 74 L CB 2.099 44.129 42.059 -0.047 0.000 1.259 74 L HN -0.222 nan 8.230 nan 0.000 0.403 75 I N 5.997 126.601 120.570 0.058 0.000 2.389 75 I HA 0.406 4.576 4.170 0.000 0.000 0.288 75 I C -0.810 175.373 176.117 0.110 0.000 0.999 75 I CA -0.586 60.792 61.300 0.130 0.000 1.129 75 I CB 1.627 39.774 38.000 0.245 0.000 1.288 75 I HN 0.445 nan 8.210 nan 0.000 0.444 76 L N 6.026 127.315 121.223 0.111 0.000 2.296 76 L HA 0.471 4.811 4.340 0.000 0.000 0.286 76 L C 0.421 177.363 176.870 0.120 0.000 1.023 76 L CA -0.528 54.366 54.840 0.090 0.000 0.812 76 L CB 1.791 43.887 42.059 0.062 0.000 1.223 76 L HN 0.620 nan 8.230 nan 0.000 0.421 77 T N 1.510 116.118 114.554 0.091 0.000 2.929 77 T HA 0.752 5.102 4.350 0.000 0.000 0.284 77 T C -0.459 174.276 174.700 0.059 0.000 1.014 77 T CA -0.772 61.376 62.100 0.079 0.000 1.051 77 T CB 1.391 70.289 68.868 0.050 0.000 1.028 77 T HN 0.376 nan 8.240 nan 0.000 0.485 78 L N 1.830 123.085 121.223 0.053 0.000 2.376 78 L HA 0.751 5.091 4.340 0.000 0.000 0.275 78 L C 0.650 177.540 176.870 0.032 0.000 0.987 78 L CA -0.768 54.096 54.840 0.042 0.000 0.828 78 L CB 1.265 43.350 42.059 0.043 0.000 1.249 78 L HN 1.312 nan 8.230 nan 0.000 0.409 79 G N 1.002 109.820 108.800 0.029 0.000 2.663 79 G HA2 0.308 4.268 3.960 0.000 0.000 0.686 79 G HA3 0.308 4.268 3.960 0.000 0.000 0.686 79 G C 0.379 175.292 174.900 0.023 0.000 1.288 79 G CA -0.214 44.901 45.100 0.025 0.000 0.836 79 G HN 1.446 nan 8.290 nan 0.000 0.584 80 G N -1.682 107.132 108.800 0.023 0.000 2.147 80 G HA2 0.088 4.048 3.960 0.000 0.000 0.244 80 G HA3 0.088 4.048 3.960 0.000 0.000 0.244 80 G C 1.137 176.054 174.900 0.027 0.000 1.005 80 G CA 1.743 46.855 45.100 0.020 0.000 0.713 80 G HN 2.598 nan 8.290 nan 0.000 0.515 81 T N -2.616 111.964 114.554 0.044 0.000 3.054 81 T HA 0.564 4.914 4.350 0.000 0.000 0.255 81 T C 1.469 176.232 174.700 0.105 0.000 1.035 81 T CA 1.044 63.179 62.100 0.057 0.000 0.941 81 T CB 1.098 69.999 68.868 0.056 0.000 1.026 81 T HN 1.186 nan 8.240 nan 0.000 0.533 82 G N 0.479 109.356 108.800 0.128 0.000 2.574 82 G HA2 0.498 4.458 3.960 0.000 0.000 0.248 82 G HA3 0.498 4.458 3.960 0.000 0.000 0.248 82 G C -0.214 174.886 174.900 0.333 0.000 1.422 82 G CA -0.726 44.522 45.100 0.247 0.000 1.051 82 G HN 0.153 nan 8.290 nan 0.000 0.560 83 F N -0.012 119.944 119.950 0.010 0.000 2.746 83 F HA 0.261 4.788 4.527 -0.000 0.000 0.297 83 F C 1.967 177.770 175.800 0.005 0.000 1.113 83 F CA -0.392 57.614 58.000 0.010 0.000 1.367 83 F CB -0.365 38.645 39.000 0.016 0.000 1.111 83 F HN 0.065 nan 8.300 nan 0.000 0.590 84 T N 3.851 118.509 114.554 0.174 0.000 2.939 84 T HA -0.053 4.297 4.350 0.000 0.000 0.312 84 T C -1.226 173.502 174.700 0.046 0.000 1.064 84 T CA -0.517 61.634 62.100 0.086 0.000 1.136 84 T CB 0.681 69.586 68.868 0.062 0.000 1.035 84 T HN -0.022 nan 8.240 nan 0.000 0.538 85 P HA -0.040 nan 4.420 nan 0.000 0.220 85 P C 1.425 178.725 177.300 0.000 0.000 1.148 85 P CA 0.759 63.863 63.100 0.006 0.000 0.803 85 P CB 0.237 31.941 31.700 0.006 0.000 0.782 86 R N -0.265 120.239 120.500 0.007 0.000 2.193 86 R HA 0.026 4.366 4.340 0.000 0.000 0.213 86 R C 0.101 176.401 176.300 0.001 0.000 1.055 86 R CA 0.539 56.640 56.100 0.002 0.000 0.995 86 R CB -0.936 29.366 30.300 0.003 0.000 0.893 86 R HN 0.268 nan 8.270 nan 0.000 0.459 87 D N 1.751 122.157 120.400 0.010 0.000 2.359 87 D HA -0.023 4.617 4.640 0.000 0.000 0.273 87 D C 1.074 177.370 176.300 -0.007 0.000 1.362 87 D CA 0.329 54.336 54.000 0.011 0.000 1.010 87 D CB 0.733 41.554 40.800 0.035 0.000 1.090 87 D HN 0.012 nan 8.370 nan 0.000 0.521 88 V N -0.002 119.905 119.914 -0.010 0.000 3.253 88 V HA 0.054 4.174 4.120 0.000 0.000 0.320 88 V C 1.630 177.713 176.094 -0.018 0.000 1.442 88 V CA -0.242 62.047 62.300 -0.019 0.000 1.097 88 V CB 0.391 32.201 31.823 -0.022 0.000 1.008 88 V HN 0.185 nan 8.190 nan 0.000 0.463 89 T N 2.269 116.817 114.554 -0.010 0.000 2.684 89 T HA -0.060 4.290 4.350 0.000 0.000 0.267 89 T C -0.209 174.486 174.700 -0.009 0.000 1.036 89 T CA 2.701 64.795 62.100 -0.009 0.000 1.148 89 T CB -1.053 67.816 68.868 0.001 0.000 0.863 89 T HN 0.522 nan 8.240 nan 0.000 0.436 90 P HA -0.010 nan 4.420 nan 0.000 0.216 90 P C 1.287 178.579 177.300 -0.015 0.000 1.153 90 P CA 1.020 64.116 63.100 -0.007 0.000 0.848 90 P CB -0.018 31.677 31.700 -0.008 0.000 0.787 91 E N -0.042 120.144 120.200 -0.022 0.000 2.077 91 E HA -0.150 4.200 4.350 0.000 0.000 0.193 91 E C 2.157 178.744 176.600 -0.022 0.000 0.989 91 E CA 1.627 58.012 56.400 -0.024 0.000 0.800 91 E CB -1.390 28.292 29.700 -0.030 0.000 0.746 91 E HN 0.134 nan 8.360 nan 0.000 0.452 92 A N 0.271 123.077 122.820 -0.023 0.000 1.902 92 A HA -0.209 4.111 4.320 0.000 0.000 0.217 92 A C 2.386 179.957 177.584 -0.022 0.000 1.181 92 A CA 2.148 54.169 52.037 -0.027 0.000 0.623 92 A CB -1.069 17.911 19.000 -0.034 0.000 0.818 92 A HN 0.290 nan 8.150 nan 0.000 0.443 93 T N -0.081 114.464 114.554 -0.016 0.000 2.746 93 T HA -0.136 4.214 4.350 0.000 0.000 0.267 93 T C 1.924 176.621 174.700 -0.005 0.000 1.039 93 T CA 1.815 63.910 62.100 -0.008 0.000 1.142 93 T CB -0.212 68.656 68.868 0.001 0.000 0.866 93 T HN 0.541 nan 8.240 nan 0.000 0.444 94 K N 0.763 121.159 120.400 -0.007 0.000 2.152 94 K HA -0.028 4.292 4.320 0.000 0.000 0.206 94 K C 2.373 178.969 176.600 -0.007 0.000 1.048 94 K CA 0.837 57.121 56.287 -0.005 0.000 0.933 94 K CB 0.048 32.543 32.500 -0.008 0.000 0.721 94 K HN 0.097 nan 8.250 nan 0.000 0.447 95 K N 0.343 120.736 120.400 -0.011 0.000 2.211 95 K HA -0.084 4.236 4.320 0.000 0.000 0.203 95 K C 2.021 178.615 176.600 -0.009 0.000 1.050 95 K CA 1.382 57.662 56.287 -0.012 0.000 0.945 95 K CB 0.051 32.542 32.500 -0.016 0.000 0.732 95 K HN 0.230 nan 8.250 nan 0.000 0.451 96 V N -0.752 119.157 119.914 -0.008 0.000 3.565 96 V HA 0.157 4.277 4.120 0.000 0.000 0.260 96 V C 0.952 177.047 176.094 0.002 0.000 1.231 96 V CA -0.382 61.915 62.300 -0.005 0.000 1.100 96 V CB -0.575 31.243 31.823 -0.009 0.000 0.807 96 V HN 0.122 nan 8.190 nan 0.000 0.454 97 I N -0.864 119.708 120.570 0.003 0.000 2.662 97 I HA 0.470 4.640 4.170 0.000 0.000 0.291 97 I C 1.045 177.165 176.117 0.005 0.000 1.046 97 I CA 0.221 61.525 61.300 0.007 0.000 1.361 97 I CB 0.830 38.835 38.000 0.009 0.000 1.429 97 I HN 0.039 nan 8.210 nan 0.000 0.558 98 E N 2.559 122.763 120.200 0.006 0.000 2.330 98 E HA 0.246 4.596 4.350 0.000 0.000 0.200 98 E C -0.211 176.391 176.600 0.003 0.000 0.922 98 E CA 0.108 56.510 56.400 0.004 0.000 0.935 98 E CB 0.435 30.138 29.700 0.004 0.000 0.917 98 E HN 0.551 nan 8.360 nan 0.000 0.491 99 R N 1.681 122.183 120.500 0.003 0.000 2.473 99 R HA 0.286 4.626 4.340 0.000 0.000 0.303 99 R C -0.922 175.381 176.300 0.004 0.000 1.002 99 R CA -0.275 55.826 56.100 0.002 0.000 0.884 99 R CB 1.870 32.170 30.300 -0.001 0.000 1.173 99 R HN 0.040 nan 8.270 nan 0.000 0.464 100 E N 1.254 121.458 120.200 0.006 0.000 2.404 100 E HA 0.055 4.405 4.350 0.000 0.000 0.261 100 E C 0.060 176.666 176.600 0.010 0.000 1.074 100 E CA 0.231 56.637 56.400 0.010 0.000 0.917 100 E CB 0.808 30.516 29.700 0.013 0.000 0.965 100 E HN 0.492 nan 8.360 nan 0.000 0.433 101 T N -0.851 113.713 114.554 0.016 0.000 3.466 101 T HA 0.220 4.570 4.350 0.000 0.000 0.297 101 T C -2.120 172.599 174.700 0.031 0.000 1.640 101 T CA -1.557 60.553 62.100 0.016 0.000 1.631 101 T CB 0.693 69.567 68.868 0.011 0.000 0.928 101 T HN 0.206 nan 8.240 nan 0.000 0.688 102 P HA -0.005 nan 4.420 nan 0.000 0.222 102 P C 1.806 179.164 177.300 0.096 0.000 1.147 102 P CA 0.815 63.954 63.100 0.064 0.000 0.790 102 P CB -0.267 31.468 31.700 0.059 0.000 0.780 103 G N 0.435 109.269 108.800 0.057 0.000 2.422 103 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 103 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 103 G C 1.622 176.585 174.900 0.106 0.000 1.140 103 G CA 0.247 45.380 45.100 0.056 0.000 0.775 103 G HN 0.227 nan 8.290 nan 0.000 0.545 104 L N -0.112 121.157 121.223 0.076 0.000 2.083 104 L HA 0.002 4.342 4.340 0.000 0.000 0.209 104 L C 2.846 179.772 176.870 0.093 0.000 1.083 104 L CA 0.593 55.476 54.840 0.072 0.000 0.752 104 L CB -0.432 41.653 42.059 0.043 0.000 0.899 104 L HN 0.189 nan 8.230 nan 0.000 0.433 105 L N -1.337 119.946 121.223 0.100 0.000 2.109 105 L HA -0.204 4.136 4.340 0.000 0.000 0.207 105 L C 2.564 179.505 176.870 0.118 0.000 1.086 105 L CA 1.182 56.077 54.840 0.091 0.000 0.760 105 L CB -0.493 41.612 42.059 0.077 0.000 0.910 105 L HN 0.155 nan 8.230 nan 0.000 0.437 106 F N 0.415 120.373 119.950 0.013 0.000 2.102 106 F HA -0.233 4.294 4.527 0.000 0.000 0.298 106 F C 2.319 178.127 175.800 0.013 0.000 1.105 106 F CA 1.576 59.584 58.000 0.013 0.000 1.239 106 F CB -0.051 38.955 39.000 0.010 0.000 0.991 106 F HN -0.270 nan 8.300 nan 0.000 0.474 107 V N 0.741 120.859 119.914 0.340 0.000 2.295 107 V HA -0.363 3.757 4.120 0.000 0.000 0.246 107 V C 2.380 178.525 176.094 0.085 0.000 1.049 107 V CA 2.264 64.697 62.300 0.221 0.000 1.024 107 V CB -0.612 31.307 31.823 0.160 0.000 0.648 107 V HN 0.404 nan 8.190 nan 0.000 0.447 108 M N -1.428 118.209 119.600 0.062 0.000 2.117 108 M HA -0.232 4.248 4.480 0.000 0.000 0.262 108 M C 2.291 178.588 176.300 -0.005 0.000 1.065 108 M CA 2.074 57.391 55.300 0.030 0.000 1.114 108 M CB -0.436 32.183 32.600 0.033 0.000 1.361 108 M HN 0.379 nan 8.290 nan 0.000 0.408 109 M N 0.499 120.075 119.600 -0.040 0.000 2.086 109 M HA -0.229 4.251 4.480 0.000 0.000 0.261 109 M C 2.127 178.352 176.300 -0.125 0.000 1.067 109 M CA 1.936 57.181 55.300 -0.091 0.000 1.116 109 M CB -0.565 31.948 32.600 -0.145 0.000 1.348 109 M HN 0.224 nan 8.290 nan 0.000 0.407 110 Q N -0.481 119.213 119.800 -0.176 0.000 2.061 110 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 110 Q C 1.803 177.771 176.000 -0.054 0.000 0.984 110 Q CA 1.824 57.535 55.803 -0.154 0.000 0.846 110 Q CB -0.077 28.591 28.738 -0.116 0.000 0.902 110 Q HN 0.500 nan 8.270 nan 0.000 0.421 111 E N 0.258 120.449 120.200 -0.015 0.000 2.047 111 E HA -0.153 4.197 4.350 0.000 0.000 0.191 111 E C 1.913 178.510 176.600 -0.006 0.000 0.987 111 E CA 1.117 57.519 56.400 0.002 0.000 0.799 111 E CB -0.442 29.269 29.700 0.019 0.000 0.752 111 E HN 0.474 nan 8.360 nan 0.000 0.449 112 A N 1.303 124.117 122.820 -0.009 0.000 1.940 112 A HA -0.149 4.171 4.320 0.000 0.000 0.219 112 A C 2.364 179.941 177.584 -0.012 0.000 1.176 112 A CA 1.158 53.193 52.037 -0.003 0.000 0.631 112 A CB -0.759 18.242 19.000 0.003 0.000 0.814 112 A HN 0.198 nan 8.150 nan 0.000 0.446 113 L N -0.986 120.216 121.223 -0.035 0.000 2.275 113 L HA -0.138 4.202 4.340 0.000 0.000 0.215 113 L C 2.317 179.164 176.870 -0.040 0.000 1.119 113 L CA 1.118 55.928 54.840 -0.049 0.000 0.790 113 L CB -0.245 41.768 42.059 -0.075 0.000 0.919 113 L HN 0.370 nan 8.230 nan 0.000 0.443 114 K N -0.132 120.253 120.400 -0.026 0.000 2.288 114 K HA -0.048 4.272 4.320 0.000 0.000 0.201 114 K C 1.892 178.487 176.600 -0.009 0.000 1.048 114 K CA 0.964 57.241 56.287 -0.016 0.000 0.956 114 K CB 0.110 32.605 32.500 -0.007 0.000 0.746 114 K HN 0.314 nan 8.250 nan 0.000 0.461 115 I N -0.509 120.060 120.570 -0.002 0.000 2.429 115 I HA -0.075 4.095 4.170 0.000 0.000 0.247 115 I C 1.096 177.223 176.117 0.017 0.000 1.099 115 I CA 0.589 61.895 61.300 0.011 0.000 1.422 115 I CB 0.536 38.547 38.000 0.019 0.000 1.112 115 I HN -0.020 nan 8.210 nan 0.000 0.430 116 T N -0.076 114.488 114.554 0.016 0.000 2.982 116 T HA 0.292 4.642 4.350 0.000 0.000 0.321 116 T C -2.297 172.371 174.700 -0.054 0.000 1.229 116 T CA -1.588 60.526 62.100 0.023 0.000 1.044 116 T CB 1.894 70.850 68.868 0.148 0.000 1.184 116 T HN -0.197 nan 8.240 nan 0.000 0.477 117 P HA 0.051 nan 4.420 nan 0.000 0.225 117 P C 1.233 178.338 177.300 -0.324 0.000 1.148 117 P CA 0.799 63.726 63.100 -0.289 0.000 0.779 117 P CB -0.172 31.285 31.700 -0.406 0.000 0.780 118 F N 0.750 120.663 119.950 -0.062 0.000 2.494 118 F HA -0.027 4.500 4.527 0.000 0.000 0.298 118 F C 2.504 178.258 175.800 -0.077 0.000 1.106 118 F CA 0.620 58.571 58.000 -0.082 0.000 1.452 118 F CB -1.033 37.922 39.000 -0.074 0.000 1.085 118 F HN -0.042 nan 8.300 nan 0.000 0.569 119 A N 1.068 123.924 122.820 0.061 0.000 1.986 119 A HA -0.260 4.060 4.320 0.000 0.000 0.220 119 A C 2.258 179.846 177.584 0.007 0.000 1.171 119 A CA 1.809 53.863 52.037 0.028 0.000 0.640 119 A CB -0.904 18.096 19.000 -0.001 0.000 0.811 119 A HN 0.582 nan 8.150 nan 0.000 0.451 120 M N -1.140 118.443 119.600 -0.029 0.000 2.549 120 M HA 0.067 4.547 4.480 0.000 0.000 0.260 120 M C 0.906 177.215 176.300 0.013 0.000 1.076 120 M CA 1.507 56.794 55.300 -0.023 0.000 1.090 120 M CB -0.471 32.093 32.600 -0.060 0.000 1.418 120 M HN 0.251 nan 8.290 nan 0.000 0.486 121 L N 0.647 121.849 121.223 -0.034 0.000 2.591 121 L HA 0.191 4.531 4.340 0.000 0.000 0.228 121 L C 1.252 178.238 176.870 0.193 0.000 1.133 121 L CA -0.443 54.340 54.840 -0.094 0.000 0.880 121 L CB -0.373 41.476 42.059 -0.350 0.000 1.033 121 L HN 0.357 nan 8.230 nan 0.000 0.450 122 S N 1.019 116.803 115.700 0.139 0.000 2.528 122 S HA 0.194 4.664 4.470 0.000 0.000 0.277 122 S C 0.869 175.564 174.600 0.158 0.000 1.297 122 S CA -0.417 57.865 58.200 0.136 0.000 1.052 122 S CB 0.537 63.782 63.200 0.075 0.000 0.917 122 S HN 0.351 nan 8.310 nan 0.000 0.492 123 R N 2.969 123.550 120.500 0.134 0.000 2.633 123 R HA 0.215 4.555 4.340 0.000 0.000 0.348 123 R C -0.035 176.290 176.300 0.042 0.000 1.100 123 R CA -0.285 55.860 56.100 0.075 0.000 1.068 123 R CB 0.418 30.730 30.300 0.020 0.000 1.351 123 R HN 0.482 nan 8.270 nan 0.000 0.575 124 S N 1.436 117.164 115.700 0.047 0.000 2.558 124 S HA 0.233 4.703 4.470 0.000 0.000 0.288 124 S C 0.411 175.028 174.600 0.028 0.000 1.318 124 S CA -0.178 58.044 58.200 0.036 0.000 1.056 124 S CB 1.006 64.228 63.200 0.038 0.000 0.853 124 S HN 0.452 nan 8.310 nan 0.000 0.505 125 A N 1.643 124.477 122.820 0.023 0.000 2.309 125 A HA 0.972 5.292 4.320 0.000 0.000 0.317 125 A C -0.268 177.331 177.584 0.025 0.000 1.134 125 A CA -0.400 51.650 52.037 0.021 0.000 0.866 125 A CB 1.257 20.265 19.000 0.013 0.000 1.329 125 A HN 1.315 nan 8.150 nan 0.000 0.477 126 A N -1.308 121.526 122.820 0.024 0.000 2.599 126 A HA 0.837 5.157 4.320 0.000 0.000 0.294 126 A C -0.311 177.284 177.584 0.020 0.000 1.055 126 A CA 0.171 52.223 52.037 0.024 0.000 0.683 126 A CB 0.890 19.907 19.000 0.028 0.000 1.278 126 A HN 2.633 nan 8.150 nan 0.000 0.412 127 G N -0.471 108.339 108.800 0.017 0.000 2.349 127 G HA2 0.551 4.511 3.960 0.000 0.000 0.294 127 G HA3 0.551 4.511 3.960 0.000 0.000 0.294 127 G C -1.679 173.227 174.900 0.010 0.000 1.380 127 G CA -0.530 44.577 45.100 0.012 0.000 0.811 127 G HN 0.927 nan 8.290 nan 0.000 0.519 128 I N 0.504 121.077 120.570 0.005 0.000 2.359 128 I HA 0.577 4.747 4.170 0.000 0.000 0.294 128 I C 0.406 176.528 176.117 0.009 0.000 0.987 128 I CA -0.683 60.620 61.300 0.004 0.000 1.225 128 I CB 1.880 39.877 38.000 -0.005 0.000 1.366 128 I HN 0.444 nan 8.210 nan 0.000 0.466 129 R N 4.542 125.051 120.500 0.015 0.000 2.480 129 R HA 0.592 4.932 4.340 0.000 0.000 0.306 129 R C 0.566 176.878 176.300 0.020 0.000 0.958 129 R CA 0.311 56.422 56.100 0.018 0.000 0.861 129 R CB 1.439 31.754 30.300 0.024 0.000 1.171 129 R HN 0.875 nan 8.270 nan 0.000 0.445 130 G N 2.481 111.291 108.800 0.016 0.000 2.634 130 G HA2 -0.414 3.546 3.960 0.000 0.000 0.318 130 G HA3 -0.414 3.546 3.960 0.000 0.000 0.318 130 G C 0.223 175.130 174.900 0.012 0.000 1.207 130 G CA 0.669 45.779 45.100 0.016 0.000 0.987 130 G HN 0.911 nan 8.290 nan 0.000 0.547 131 S N -0.521 115.188 115.700 0.016 0.000 2.588 131 S HA 0.566 5.036 4.470 0.000 0.000 0.245 131 S C 0.169 174.776 174.600 0.010 0.000 1.021 131 S CA 0.808 59.014 58.200 0.010 0.000 1.006 131 S CB 0.740 63.948 63.200 0.014 0.000 0.830 131 S HN 0.841 nan 8.310 nan 0.000 0.468 132 T N 2.982 117.547 114.554 0.018 0.000 2.771 132 T HA 0.506 4.856 4.350 0.000 0.000 0.281 132 T C -0.725 173.982 174.700 0.012 0.000 0.982 132 T CA -0.475 61.638 62.100 0.023 0.000 0.978 132 T CB 1.357 70.257 68.868 0.054 0.000 0.930 132 T HN 0.323 nan 8.240 nan 0.000 0.447 133 L N 5.443 126.663 121.223 -0.005 0.000 2.281 133 L HA 0.539 4.879 4.340 0.000 0.000 0.285 133 L C -0.860 176.020 176.870 0.018 0.000 1.074 133 L CA -0.146 54.689 54.840 -0.007 0.000 0.817 133 L CB -0.030 42.006 42.059 -0.038 0.000 1.168 133 L HN 0.584 nan 8.230 nan 0.000 0.434 134 I N 6.830 127.417 120.570 0.028 0.000 2.362 134 I HA 0.387 4.557 4.170 0.000 0.000 0.289 134 I C -0.556 175.582 176.117 0.035 0.000 0.994 134 I CA -0.399 60.928 61.300 0.045 0.000 1.158 134 I CB 1.216 39.245 38.000 0.049 0.000 1.315 134 I HN 0.478 nan 8.210 nan 0.000 0.451 135 I N 5.669 126.263 120.570 0.040 0.000 2.410 135 I HA 0.301 4.471 4.170 0.000 0.000 0.286 135 I C -0.535 175.607 176.117 0.041 0.000 1.009 135 I CA -0.801 60.520 61.300 0.035 0.000 1.111 135 I CB 1.395 39.412 38.000 0.029 0.000 1.262 135 I HN 0.481 nan 8.210 nan 0.000 0.443 136 N N 7.706 126.428 118.700 0.036 0.000 2.497 136 N HA 0.457 5.197 4.740 0.000 0.000 0.268 136 N C -0.654 174.879 175.510 0.037 0.000 1.171 136 N CA 0.245 53.316 53.050 0.036 0.000 0.948 136 N CB 1.206 39.711 38.487 0.030 0.000 1.069 136 N HN 0.536 nan 8.380 nan 0.000 0.460 137 M N 1.859 121.482 119.600 0.038 0.000 2.619 137 M HA 0.446 4.926 4.480 0.000 0.000 0.297 137 M C -2.440 173.882 176.300 0.036 0.000 1.229 137 M CA -1.978 53.344 55.300 0.037 0.000 0.860 137 M CB 2.673 35.295 32.600 0.036 0.000 1.741 137 M HN 0.158 nan 8.290 nan 0.000 0.462 138 P HA 0.120 nan 4.420 nan 0.000 0.272 138 P C 0.483 177.800 177.300 0.029 0.000 1.223 138 P CA -0.065 63.056 63.100 0.034 0.000 0.784 138 P CB 0.446 32.166 31.700 0.033 0.000 0.923 139 G N 1.497 110.313 108.800 0.026 0.000 2.509 139 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 139 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 139 G C 0.386 175.296 174.900 0.016 0.000 1.124 139 G CA -0.034 45.079 45.100 0.022 0.000 0.776 139 G HN 0.665 nan 8.290 nan 0.000 0.547 140 N N 0.645 119.353 118.700 0.013 0.000 2.518 140 N HA 0.193 4.933 4.740 0.000 0.000 0.283 140 N C -2.308 173.209 175.510 0.011 0.000 1.119 140 N CA -1.560 51.494 53.050 0.008 0.000 0.983 140 N CB 2.071 40.558 38.487 0.000 0.000 1.139 140 N HN -0.213 nan 8.380 nan 0.000 0.465 141 P HA -0.142 nan 4.420 nan 0.000 0.217 141 P C 0.741 178.049 177.300 0.013 0.000 1.148 141 P CA 1.344 64.451 63.100 0.012 0.000 0.834 141 P CB 0.218 31.923 31.700 0.009 0.000 0.783 142 N N -1.219 117.487 118.700 0.011 0.000 2.457 142 N HA 0.001 4.741 4.740 0.000 0.000 0.180 142 N C 1.581 177.100 175.510 0.016 0.000 1.050 142 N CA 0.938 53.995 53.050 0.012 0.000 0.906 142 N CB -0.550 37.944 38.487 0.011 0.000 0.968 142 N HN 0.070 nan 8.380 nan 0.000 0.445 143 A N 0.544 123.374 122.820 0.017 0.000 1.877 143 A HA -0.086 4.234 4.320 0.000 0.000 0.216 143 A C 2.343 179.941 177.584 0.022 0.000 1.186 143 A CA 1.256 53.306 52.037 0.021 0.000 0.620 143 A CB -0.727 18.286 19.000 0.022 0.000 0.822 143 A HN 0.086 nan 8.150 nan 0.000 0.443 144 V N -0.066 119.861 119.914 0.022 0.000 2.490 144 V HA -0.251 3.869 4.120 0.000 0.000 0.250 144 V C 2.975 179.081 176.094 0.021 0.000 1.061 144 V CA 1.885 64.199 62.300 0.024 0.000 1.064 144 V CB -1.289 30.549 31.823 0.025 0.000 0.670 144 V HN 0.619 nan 8.190 nan 0.000 0.461 145 A N -0.165 122.666 122.820 0.019 0.000 1.898 145 A HA -0.204 4.116 4.320 0.000 0.000 0.216 145 A C 2.192 179.787 177.584 0.018 0.000 1.181 145 A CA 1.730 53.778 52.037 0.018 0.000 0.620 145 A CB -0.394 18.616 19.000 0.015 0.000 0.819 145 A HN 0.593 nan 8.150 nan 0.000 0.442 146 E N -0.758 119.454 120.200 0.019 0.000 2.047 146 E HA -0.164 4.186 4.350 0.000 0.000 0.191 146 E C 2.088 178.701 176.600 0.021 0.000 0.987 146 E CA 1.410 57.822 56.400 0.019 0.000 0.799 146 E CB -0.363 29.349 29.700 0.019 0.000 0.752 146 E HN 0.663 nan 8.360 nan 0.000 0.449 147 C N 0.362 119.676 119.300 0.023 0.000 2.429 147 C HA -0.105 4.355 4.460 0.000 0.000 0.277 147 C C 2.687 177.692 174.990 0.025 0.000 1.262 147 C CA 0.560 59.593 59.018 0.025 0.000 1.733 147 C CB -0.562 27.194 27.740 0.027 0.000 2.010 147 C HN 0.455 nan 8.230 nan 0.000 0.483 148 M N 1.054 120.668 119.600 0.023 0.000 2.175 148 M HA -0.108 4.372 4.480 0.000 0.000 0.264 148 M C 2.076 178.389 176.300 0.022 0.000 1.063 148 M CA 1.548 56.861 55.300 0.021 0.000 1.119 148 M CB -0.692 31.919 32.600 0.020 0.000 1.377 148 M HN 0.443 nan 8.290 nan 0.000 0.415 149 E N -0.690 119.523 120.200 0.021 0.000 2.110 149 E HA -0.186 4.164 4.350 0.000 0.000 0.193 149 E C 1.804 178.419 176.600 0.024 0.000 0.988 149 E CA 1.239 57.652 56.400 0.021 0.000 0.804 149 E CB -0.094 29.618 29.700 0.019 0.000 0.745 149 E HN 0.605 nan 8.360 nan 0.000 0.458 150 A N 0.668 123.504 122.820 0.027 0.000 1.898 150 A HA -0.095 4.225 4.320 0.000 0.000 0.216 150 A C 2.106 179.712 177.584 0.037 0.000 1.181 150 A CA 0.905 52.962 52.037 0.034 0.000 0.620 150 A CB -0.397 18.625 19.000 0.036 0.000 0.819 150 A HN 0.274 nan 8.150 nan 0.000 0.442 151 L N -1.043 120.200 121.223 0.033 0.000 2.270 151 L HA -0.018 4.322 4.340 0.000 0.000 0.210 151 L C 2.316 179.202 176.870 0.026 0.000 1.104 151 L CA 0.057 54.915 54.840 0.031 0.000 0.804 151 L CB -0.378 41.696 42.059 0.026 0.000 0.937 151 L HN 0.292 nan 8.230 nan 0.000 0.450 152 L N 1.257 122.494 121.223 0.024 0.000 2.081 152 L HA -0.125 4.215 4.340 0.000 0.000 0.212 152 L C -0.241 176.645 176.870 0.026 0.000 1.080 152 L CA 2.154 57.008 54.840 0.023 0.000 0.754 152 L CB -1.738 40.334 42.059 0.023 0.000 0.893 152 L HN 0.107 nan 8.230 nan 0.000 0.433 153 P HA -0.125 nan 4.420 nan 0.000 0.218 153 P C 0.868 178.185 177.300 0.029 0.000 1.146 153 P CA 1.853 64.967 63.100 0.024 0.000 0.813 153 P CB 0.014 31.726 31.700 0.021 0.000 0.778 154 A N -2.565 120.276 122.820 0.035 0.000 2.390 154 A HA 0.170 4.490 4.320 0.000 0.000 0.225 154 A C 1.621 179.236 177.584 0.052 0.000 1.232 154 A CA -0.093 51.974 52.037 0.050 0.000 0.964 154 A CB -0.804 18.223 19.000 0.045 0.000 1.064 154 A HN 0.051 nan 8.150 nan 0.000 0.525 155 L N 0.601 121.839 121.223 0.025 0.000 2.141 155 L HA -0.025 4.315 4.340 0.000 0.000 0.209 155 L C 2.129 178.978 176.870 -0.035 0.000 1.094 155 L CA 2.217 57.051 54.840 -0.009 0.000 0.763 155 L CB -0.459 41.593 42.059 -0.013 0.000 0.908 155 L HN 0.468 nan 8.230 nan 0.000 0.437 156 K N -1.428 118.981 120.400 0.014 0.000 1.991 156 K HA -0.304 4.016 4.320 0.000 0.000 0.212 156 K C 2.274 178.908 176.600 0.058 0.000 1.049 156 K CA 1.934 58.246 56.287 0.042 0.000 0.932 156 K CB -0.318 32.240 32.500 0.097 0.000 0.717 156 K HN 0.393 nan 8.250 nan 0.000 0.441 157 H N 0.033 119.097 119.070 -0.010 0.000 2.387 157 H HA -0.029 4.527 4.556 0.000 0.000 0.299 157 H C 1.674 176.982 175.328 -0.032 0.000 1.099 157 H CA 1.748 57.792 56.048 -0.007 0.000 1.315 157 H CB -0.278 29.484 29.762 -0.000 0.000 1.380 157 H HN 0.406 nan 8.280 nan 0.000 0.513 158 A N 0.310 123.091 122.820 -0.064 0.000 1.892 158 A HA -0.162 4.158 4.320 0.000 0.000 0.218 158 A C 2.531 180.002 177.584 -0.188 0.000 1.188 158 A CA 1.778 53.741 52.037 -0.123 0.000 0.631 158 A CB -0.911 18.044 19.000 -0.075 0.000 0.822 158 A HN 0.465 nan 8.150 nan 0.000 0.447 159 L N -1.190 119.879 121.223 -0.256 0.000 2.109 159 L HA -0.128 4.212 4.340 0.000 0.000 0.207 159 L C 2.600 179.305 176.870 -0.275 0.000 1.086 159 L CA 1.620 56.204 54.840 -0.426 0.000 0.760 159 L CB -0.371 41.112 42.059 -0.960 0.000 0.910 159 L HN 0.435 nan 8.230 nan 0.000 0.437 160 K N 0.091 120.407 120.400 -0.139 0.000 2.026 160 K HA -0.228 4.092 4.320 0.000 0.000 0.208 160 K C 2.184 178.727 176.600 -0.095 0.000 1.048 160 K CA 1.511 57.797 56.287 -0.001 0.000 0.929 160 K CB -0.009 32.509 32.500 0.030 0.000 0.713 160 K HN 0.282 nan 8.250 nan 0.000 0.439 161 Q N 0.136 119.797 119.800 -0.233 0.000 2.135 161 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 161 Q C 2.013 177.950 176.000 -0.106 0.000 0.981 161 Q CA 1.576 57.255 55.803 -0.207 0.000 0.856 161 Q CB -0.085 28.484 28.738 -0.281 0.000 0.902 161 Q HN 0.400 nan 8.270 nan 0.000 0.425 162 I N -0.086 120.425 120.570 -0.097 0.000 2.916 162 I HA -0.214 3.956 4.170 0.000 0.000 0.267 162 I C 0.821 176.925 176.117 -0.022 0.000 1.263 162 I CA 0.608 61.874 61.300 -0.057 0.000 1.471 162 I CB -0.023 37.937 38.000 -0.066 0.000 1.089 162 I HN 0.168 nan 8.210 nan 0.000 0.468 163 K N -0.469 119.927 120.400 -0.006 0.000 7.812 163 K HA -0.109 4.211 4.320 0.000 0.000 0.191 163 K C 0.109 176.754 176.600 0.075 0.000 1.558 163 K CA 1.106 57.410 56.287 0.029 0.000 0.906 163 K CB -1.681 30.829 32.500 0.015 0.000 0.410 163 K HN 0.443 nan 8.250 nan 0.000 0.449 164 G N 0.000 108.838 108.800 0.063 0.000 5.446 164 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 164 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 164 G CA 0.000 nan 45.100 nan 0.000 0.502 164 G HN 0.000 nan 8.290 nan 0.000 0.925