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_D 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 0.000 176.418 176.600 -0.303 0.000 1.382 5 E CA 0.000 56.260 56.400 -0.233 0.000 0.976 5 E CB 0.000 29.508 29.700 -0.319 0.000 0.812 6 Y N 2.435 122.722 120.300 -0.021 0.000 2.326 6 Y HA 0.490 5.040 4.550 0.000 0.000 0.337 6 Y C -0.158 175.719 175.900 -0.039 0.000 1.023 6 Y CA -0.955 57.129 58.100 -0.026 0.000 1.143 6 Y CB 1.496 39.945 38.460 -0.019 0.000 1.183 6 Y HN -0.184 nan 8.280 nan 0.000 0.485 7 K N 3.933 124.408 120.400 0.125 0.000 2.267 7 K HA 0.387 4.707 4.320 0.000 0.000 0.282 7 K C -0.967 175.626 176.600 -0.012 0.000 1.078 7 K CA -0.443 55.854 56.287 0.016 0.000 0.903 7 K CB 1.068 33.552 32.500 -0.026 0.000 1.111 7 K HN 0.355 nan 8.250 nan 0.000 0.475 8 V N 2.148 122.039 119.914 -0.038 0.000 2.472 8 V HA 0.587 4.707 4.120 0.000 0.000 0.290 8 V C -0.032 175.961 176.094 -0.167 0.000 1.037 8 V CA -0.860 61.400 62.300 -0.067 0.000 0.908 8 V CB 1.451 33.258 31.823 -0.027 0.000 0.985 8 V HN 0.860 nan 8.190 nan 0.000 0.454 9 A N 5.314 127.999 122.820 -0.225 0.000 2.401 9 A HA 0.919 5.239 4.320 0.000 0.000 0.310 9 A C -0.960 176.542 177.584 -0.137 0.000 1.075 9 A CA -0.602 51.173 52.037 -0.437 0.000 0.746 9 A CB 1.286 19.592 19.000 -1.157 0.000 1.277 9 A HN 0.740 nan 8.150 nan 0.000 0.425 10 I N 2.295 122.848 120.570 -0.029 0.000 2.447 10 I HA 0.299 4.469 4.170 0.000 0.000 0.287 10 I C -1.197 175.130 176.117 0.350 0.000 1.023 10 I CA -0.653 60.746 61.300 0.165 0.000 1.083 10 I CB 1.762 39.809 38.000 0.078 0.000 1.245 10 I HN 0.550 nan 8.210 nan 0.000 0.434 11 L N 6.500 127.939 121.223 0.360 0.000 2.287 11 L HA 0.496 4.836 4.340 0.000 0.000 0.287 11 L C -0.145 176.793 176.870 0.113 0.000 1.022 11 L CA 0.350 55.335 54.840 0.242 0.000 0.814 11 L CB 1.557 43.660 42.059 0.073 0.000 1.217 11 L HN 0.470 nan 8.230 nan 0.000 0.420 12 T N 4.843 119.449 114.554 0.085 0.000 2.767 12 T HA 0.501 4.851 4.350 0.000 0.000 0.288 12 T C -0.488 174.225 174.700 0.021 0.000 0.963 12 T CA -0.267 61.864 62.100 0.051 0.000 1.019 12 T CB 0.913 69.812 68.868 0.051 0.000 0.923 12 T HN 0.366 nan 8.240 nan 0.000 0.468 13 V N 3.672 123.594 119.914 0.013 0.000 2.357 13 V HA 0.745 4.865 4.120 0.000 0.000 0.284 13 V C 0.022 176.118 176.094 0.003 0.000 1.018 13 V CA -0.517 61.782 62.300 -0.002 0.000 0.841 13 V CB 1.257 33.076 31.823 -0.007 0.000 0.991 13 V HN 0.915 nan 8.190 nan 0.000 0.437 14 S N 2.815 118.515 115.700 -0.001 0.000 2.561 14 S HA 0.211 4.681 4.470 0.000 0.000 0.292 14 S C 0.229 174.829 174.600 -0.001 0.000 1.107 14 S CA -0.611 57.590 58.200 0.002 0.000 0.969 14 S CB 1.375 64.579 63.200 0.007 0.000 1.150 14 S HN 0.708 nan 8.310 nan 0.000 0.451 15 D N 3.107 123.506 120.400 -0.002 0.000 2.116 15 D HA -0.092 4.548 4.640 0.000 0.000 0.193 15 D C 1.790 178.089 176.300 -0.002 0.000 0.998 15 D CA 2.068 56.066 54.000 -0.004 0.000 0.836 15 D CB -0.263 40.535 40.800 -0.003 0.000 0.951 15 D HN 0.674 nan 8.370 nan 0.000 0.449 16 T N 0.484 115.038 114.554 0.000 0.000 2.652 16 T HA -0.114 4.236 4.350 0.000 0.000 0.267 16 T C 2.220 176.922 174.700 0.003 0.000 1.039 16 T CA 1.170 63.271 62.100 0.001 0.000 1.153 16 T CB -0.347 68.522 68.868 0.001 0.000 0.863 16 T HN -0.026 nan 8.240 nan 0.000 0.428 17 V N 1.066 120.982 119.914 0.004 0.000 2.379 17 V HA -0.118 4.002 4.120 0.000 0.000 0.245 17 V C 2.677 178.774 176.094 0.006 0.000 1.044 17 V CA 1.834 64.138 62.300 0.007 0.000 1.036 17 V CB -0.761 31.069 31.823 0.011 0.000 0.664 17 V HN 0.504 nan 8.190 nan 0.000 0.453 18 S N 0.381 116.083 115.700 0.003 0.000 2.399 18 S HA -0.124 4.346 4.470 0.000 0.000 0.231 18 S C 1.967 176.567 174.600 0.001 0.000 1.022 18 S CA 1.422 59.623 58.200 0.001 0.000 0.983 18 S CB -0.269 62.928 63.200 -0.005 0.000 0.803 18 S HN 0.601 nan 8.310 nan 0.000 0.480 19 A N -0.201 122.619 122.820 0.000 0.000 2.206 19 A HA 0.439 4.759 4.320 0.000 0.000 0.211 19 A C 1.811 179.396 177.584 0.002 0.000 1.158 19 A CA 1.074 53.111 52.037 -0.000 0.000 0.761 19 A CB -1.150 17.849 19.000 -0.001 0.000 0.801 19 A HN 1.411 nan 8.150 nan 0.000 0.473 20 G N -2.091 106.711 108.800 0.003 0.000 2.179 20 G HA2 -0.104 3.856 3.960 0.000 0.000 0.260 20 G HA3 -0.104 3.856 3.960 0.000 0.000 0.260 20 G C 1.046 175.948 174.900 0.004 0.000 0.977 20 G CA 0.767 45.869 45.100 0.005 0.000 0.641 20 G HN 1.466 nan 8.290 nan 0.000 0.533 21 A N -0.356 122.465 122.820 0.003 0.000 2.206 21 A HA 0.612 4.932 4.320 0.000 0.000 0.211 21 A C 1.486 179.071 177.584 0.002 0.000 1.158 21 A CA 1.680 53.718 52.037 0.002 0.000 0.761 21 A CB -0.038 18.963 19.000 0.001 0.000 0.801 21 A HN 2.158 nan 8.150 nan 0.000 0.473 22 G N -1.074 107.728 108.800 0.004 0.000 2.547 22 G HA2 0.501 4.461 3.960 0.000 0.000 0.291 22 G HA3 0.501 4.461 3.960 0.000 0.000 0.291 22 G C -3.437 171.467 174.900 0.006 0.000 1.471 22 G CA -0.677 44.425 45.100 0.004 0.000 0.798 22 G HN -0.010 nan 8.290 nan 0.000 0.504 23 P HA 0.328 nan 4.420 nan 0.000 0.278 23 P C -1.282 176.024 177.300 0.011 0.000 1.258 23 P CA -0.300 62.805 63.100 0.009 0.000 0.811 23 P CB 1.693 33.397 31.700 0.008 0.000 1.063 24 D N 0.821 121.229 120.400 0.014 0.000 2.347 24 D HA 0.128 4.768 4.640 0.000 0.000 0.235 24 D C 0.815 177.125 176.300 0.016 0.000 1.149 24 D CA -0.215 53.795 54.000 0.017 0.000 0.850 24 D CB 0.490 41.304 40.800 0.024 0.000 1.061 24 D HN 0.189 nan 8.370 nan 0.000 0.487 25 R N 1.786 122.294 120.500 0.014 0.000 2.265 25 R HA 0.111 4.451 4.340 0.000 0.000 0.194 25 R C 1.412 177.721 176.300 0.014 0.000 0.931 25 R CA 0.135 56.242 56.100 0.012 0.000 1.032 25 R CB 0.497 30.802 30.300 0.008 0.000 0.980 25 R HN 0.273 nan 8.270 nan 0.000 0.497 26 S N -0.210 115.501 115.700 0.018 0.000 2.460 26 S HA 0.050 4.520 4.470 0.000 0.000 0.226 26 S C 1.926 176.541 174.600 0.026 0.000 1.057 26 S CA 0.611 58.824 58.200 0.021 0.000 0.948 26 S CB 0.050 63.263 63.200 0.022 0.000 0.822 26 S HN 0.484 nan 8.310 nan 0.000 0.512 27 G N 3.868 112.687 108.800 0.031 0.000 2.681 27 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 27 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 27 G C -0.525 174.392 174.900 0.029 0.000 1.210 27 G CA 1.540 46.662 45.100 0.037 0.000 0.783 27 G HN 0.457 nan 8.290 nan 0.000 0.609 28 P HA -0.089 nan 4.420 nan 0.000 0.216 28 P C 1.695 179.004 177.300 0.016 0.000 1.150 28 P CA 1.167 64.277 63.100 0.018 0.000 0.837 28 P CB -0.070 31.639 31.700 0.015 0.000 0.786 29 R N 0.476 120.985 120.500 0.016 0.000 2.080 29 R HA -0.052 4.288 4.340 0.000 0.000 0.236 29 R C 2.552 178.862 176.300 0.017 0.000 1.137 29 R CA 1.996 58.106 56.100 0.015 0.000 0.943 29 R CB -1.899 28.410 30.300 0.015 0.000 0.846 29 R HN 0.147 nan 8.270 nan 0.000 0.431 30 A N -0.159 122.674 122.820 0.021 0.000 1.883 30 A HA -0.144 4.176 4.320 0.000 0.000 0.217 30 A C 2.383 179.978 177.584 0.018 0.000 1.186 30 A CA 1.902 53.953 52.037 0.023 0.000 0.624 30 A CB -0.838 18.181 19.000 0.031 0.000 0.822 30 A HN 0.132 nan 8.150 nan 0.000 0.444 31 V N 0.125 120.049 119.914 0.017 0.000 2.287 31 V HA -0.241 3.879 4.120 0.000 0.000 0.248 31 V C 2.952 179.051 176.094 0.009 0.000 1.053 31 V CA 2.467 64.773 62.300 0.010 0.000 1.027 31 V CB -0.810 31.018 31.823 0.007 0.000 0.646 31 V HN 0.774 nan 8.190 nan 0.000 0.447 32 S N -0.486 115.221 115.700 0.010 0.000 2.383 32 S HA -0.148 4.322 4.470 0.000 0.000 0.227 32 S C 1.993 176.600 174.600 0.011 0.000 1.026 32 S CA 1.770 59.976 58.200 0.010 0.000 0.981 32 S CB -0.209 62.997 63.200 0.009 0.000 0.818 32 S HN 0.301 nan 8.310 nan 0.000 0.472 33 V N 1.705 121.627 119.914 0.013 0.000 2.255 33 V HA -0.153 3.967 4.120 0.000 0.000 0.247 33 V C 2.642 178.745 176.094 0.015 0.000 1.051 33 V CA 1.938 64.246 62.300 0.015 0.000 1.018 33 V CB -0.895 30.938 31.823 0.016 0.000 0.641 33 V HN 0.469 nan 8.190 nan 0.000 0.445 34 V N 0.217 120.140 119.914 0.015 0.000 2.233 34 V HA -0.359 3.761 4.120 0.000 0.000 0.247 34 V C 2.318 178.422 176.094 0.017 0.000 1.050 34 V CA 2.601 64.911 62.300 0.016 0.000 1.010 34 V CB -0.820 31.010 31.823 0.012 0.000 0.637 34 V HN 0.604 nan 8.190 nan 0.000 0.444 35 D N 0.383 120.791 120.400 0.012 0.000 2.133 35 D HA -0.190 4.450 4.640 0.000 0.000 0.192 35 D C 2.128 178.436 176.300 0.013 0.000 1.001 35 D CA 1.869 55.875 54.000 0.011 0.000 0.844 35 D CB -0.138 40.666 40.800 0.006 0.000 0.944 35 D HN 0.571 nan 8.370 nan 0.000 0.447 36 S N -1.871 113.836 115.700 0.013 0.000 2.631 36 S HA 0.145 4.615 4.470 0.000 0.000 0.217 36 S C 1.355 175.964 174.600 0.017 0.000 0.958 36 S CA 0.045 58.253 58.200 0.013 0.000 0.920 36 S CB 0.415 63.622 63.200 0.011 0.000 0.776 36 S HN 0.013 nan 8.310 nan 0.000 0.517 37 S N 0.732 116.444 115.700 0.020 0.000 2.539 37 S HA 0.239 4.709 4.470 0.000 0.000 0.221 37 S C 1.581 176.201 174.600 0.033 0.000 0.987 37 S CA 0.267 58.483 58.200 0.025 0.000 0.929 37 S CB 0.042 63.256 63.200 0.025 0.000 0.832 37 S HN 0.604 nan 8.310 nan 0.000 0.492 38 S N 2.440 118.159 115.700 0.032 0.000 2.368 38 S HA -0.240 4.230 4.470 0.000 0.000 0.226 38 S C 1.875 176.504 174.600 0.047 0.000 1.044 38 S CA 1.573 59.798 58.200 0.041 0.000 1.062 38 S CB -0.271 62.945 63.200 0.027 0.000 0.931 38 S HN 0.582 nan 8.310 nan 0.000 0.440 39 E N 0.326 120.546 120.200 0.033 0.000 2.038 39 E HA -0.163 4.187 4.350 0.000 0.000 0.195 39 E C 2.240 178.866 176.600 0.044 0.000 1.000 39 E CA 1.082 57.501 56.400 0.032 0.000 0.803 39 E CB -0.172 29.541 29.700 0.021 0.000 0.750 39 E HN 0.392 nan 8.360 nan 0.000 0.448 40 K N 0.254 120.678 120.400 0.041 0.000 2.211 40 K HA -0.108 4.213 4.320 0.000 0.000 0.204 40 K C 1.990 178.626 176.600 0.060 0.000 1.047 40 K CA 0.620 56.933 56.287 0.043 0.000 0.935 40 K CB -0.089 32.431 32.500 0.033 0.000 0.728 40 K HN 0.235 nan 8.250 nan 0.000 0.452 41 L N -0.099 121.169 121.223 0.075 0.000 2.611 41 L HA 0.079 4.419 4.340 0.000 0.000 0.229 41 L C 0.821 177.816 176.870 0.207 0.000 1.137 41 L CA 0.202 55.105 54.840 0.105 0.000 0.901 41 L CB 0.045 42.161 42.059 0.094 0.000 1.098 41 L HN 0.300 nan 8.230 nan 0.000 0.456 42 G N 0.188 109.085 108.800 0.162 0.000 2.160 42 G HA2 -0.135 3.825 3.960 0.000 0.000 0.244 42 G HA3 -0.135 3.825 3.960 0.000 0.000 0.244 42 G C 0.602 175.551 174.900 0.082 0.000 1.022 42 G CA 0.076 45.273 45.100 0.162 0.000 0.741 42 G HN 0.772 nan 8.290 nan 0.000 0.508 43 G N -1.849 106.993 108.800 0.071 0.000 2.929 43 G HA2 0.513 4.473 3.960 0.000 0.000 0.335 43 G HA3 0.513 4.473 3.960 0.000 0.000 0.335 43 G C 0.073 174.999 174.900 0.044 0.000 1.054 43 G CA 0.800 45.905 45.100 0.008 0.000 1.067 43 G HN 2.430 nan 8.290 nan 0.000 0.472 44 A N 2.422 125.293 122.820 0.085 0.000 2.539 44 A HA 0.971 5.291 4.320 0.000 0.000 0.296 44 A C -0.253 177.361 177.584 0.049 0.000 1.073 44 A CA -0.358 51.749 52.037 0.117 0.000 0.700 44 A CB 2.214 21.316 19.000 0.170 0.000 1.296 44 A HN 1.111 nan 8.150 nan 0.000 0.405 45 K N 1.661 122.081 120.400 0.032 0.000 2.535 45 K HA 0.523 4.843 4.320 0.000 0.000 0.251 45 K C -1.568 175.021 176.600 -0.018 0.000 0.942 45 K CA -0.491 55.797 56.287 0.001 0.000 0.798 45 K CB 2.112 34.605 32.500 -0.012 0.000 1.267 45 K HN 0.516 nan 8.250 nan 0.000 0.434 46 V N 4.257 124.155 119.914 -0.027 0.000 2.470 46 V HA 0.073 4.193 4.120 0.000 0.000 0.276 46 V C 0.828 176.880 176.094 -0.071 0.000 1.040 46 V CA -0.108 62.160 62.300 -0.054 0.000 1.008 46 V CB 1.179 32.977 31.823 -0.041 0.000 0.990 46 V HN 0.677 nan 8.190 nan 0.000 0.477 47 V N 3.766 123.610 119.914 -0.116 0.000 3.604 47 V HA 0.597 4.717 4.120 0.000 0.000 0.277 47 V C 0.560 176.559 176.094 -0.158 0.000 1.399 47 V CA 0.996 63.224 62.300 -0.120 0.000 1.034 47 V CB 0.805 32.554 31.823 -0.124 0.000 0.824 47 V HN 0.964 nan 8.190 nan 0.000 0.439 48 A N -0.263 122.422 122.820 -0.225 0.000 2.577 48 A HA 0.720 5.040 4.320 0.000 0.000 0.297 48 A C -0.370 177.089 177.584 -0.209 0.000 1.060 48 A CA 0.213 52.101 52.037 -0.248 0.000 0.697 48 A CB 1.570 20.299 19.000 -0.451 0.000 1.281 48 A HN 0.227 nan 8.150 nan 0.000 0.402 49 T N -1.124 113.426 114.554 -0.008 0.000 2.906 49 T HA 0.979 5.329 4.350 0.000 0.000 0.295 49 T C -0.338 174.558 174.700 0.326 0.000 1.075 49 T CA -0.162 62.028 62.100 0.150 0.000 1.005 49 T CB 1.823 70.750 68.868 0.098 0.000 1.136 49 T HN 2.400 nan 8.240 nan 0.000 0.498 50 A N 0.900 123.964 122.820 0.408 0.000 2.594 50 A HA 0.759 5.079 4.320 0.000 0.000 0.295 50 A C -1.318 176.341 177.584 0.124 0.000 1.071 50 A CA -0.820 51.369 52.037 0.254 0.000 0.685 50 A CB 1.768 20.906 19.000 0.230 0.000 1.285 50 A HN 0.988 nan 8.150 nan 0.000 0.405 51 V N 1.406 121.354 119.914 0.058 0.000 2.495 51 V HA 0.693 4.813 4.120 0.000 0.000 0.298 51 V C -0.099 175.987 176.094 -0.013 0.000 1.031 51 V CA -0.404 61.911 62.300 0.024 0.000 0.871 51 V CB 1.347 33.187 31.823 0.027 0.000 0.988 51 V HN 1.304 nan 8.190 nan 0.000 0.432 52 V N 3.113 123.008 119.914 -0.031 0.000 3.001 52 V HA 0.796 4.916 4.120 0.000 0.000 0.314 52 V C -2.675 173.401 176.094 -0.030 0.000 1.099 52 V CA -2.502 59.771 62.300 -0.046 0.000 0.989 52 V CB 2.192 33.965 31.823 -0.083 0.000 1.040 52 V HN 0.653 nan 8.190 nan 0.000 0.434 53 P HA 0.202 nan 4.420 nan 0.000 0.275 53 P C -0.635 176.652 177.300 -0.023 0.000 1.266 53 P CA -0.158 62.930 63.100 -0.020 0.000 0.793 53 P CB 0.523 32.212 31.700 -0.019 0.000 1.074 54 D N 1.003 121.393 120.400 -0.016 0.000 2.671 54 D HA 0.098 4.738 4.640 0.000 0.000 0.228 54 D C -0.121 176.167 176.300 -0.019 0.000 1.102 54 D CA 0.837 54.828 54.000 -0.015 0.000 1.044 54 D CB -0.190 40.605 40.800 -0.008 0.000 1.113 54 D HN 0.348 nan 8.370 nan 0.000 0.480 55 E N -0.091 120.093 120.200 -0.026 0.000 2.263 55 E HA 0.095 4.445 4.350 0.000 0.000 0.268 55 E C 1.420 177.999 176.600 -0.035 0.000 0.884 55 E CA -0.557 55.827 56.400 -0.028 0.000 0.766 55 E CB 2.359 32.043 29.700 -0.028 0.000 1.196 55 E HN -0.038 nan 8.360 nan 0.000 0.416 56 V N 0.663 120.558 119.914 -0.032 0.000 2.332 56 V HA -0.252 3.868 4.120 0.000 0.000 0.248 56 V C 1.612 177.681 176.094 -0.043 0.000 1.055 56 V CA 1.403 63.681 62.300 -0.036 0.000 1.038 56 V CB -0.332 31.473 31.823 -0.030 0.000 0.651 56 V HN 0.568 nan 8.190 nan 0.000 0.450 57 E N 0.615 120.792 120.200 -0.039 0.000 2.051 57 E HA -0.157 4.193 4.350 0.000 0.000 0.192 57 E C 2.452 179.017 176.600 -0.058 0.000 0.991 57 E CA 1.325 57.699 56.400 -0.043 0.000 0.799 57 E CB -0.446 29.233 29.700 -0.035 0.000 0.748 57 E HN 0.553 nan 8.360 nan 0.000 0.449 58 R N 0.383 120.848 120.500 -0.060 0.000 2.081 58 R HA -0.030 4.310 4.340 0.000 0.000 0.235 58 R C 2.543 178.778 176.300 -0.108 0.000 1.131 58 R CA 0.697 56.750 56.100 -0.078 0.000 0.960 58 R CB -0.731 29.530 30.300 -0.065 0.000 0.856 58 R HN 0.284 nan 8.270 nan 0.000 0.436 59 I N 0.881 121.394 120.570 -0.094 0.000 2.163 59 I HA -0.249 3.921 4.170 0.000 0.000 0.240 59 I C 2.375 178.418 176.117 -0.122 0.000 1.081 59 I CA 1.295 62.528 61.300 -0.113 0.000 1.353 59 I CB -0.316 37.637 38.000 -0.077 0.000 1.054 59 I HN 0.066 nan 8.210 nan 0.000 0.407 60 K N 0.768 121.116 120.400 -0.087 0.000 2.044 60 K HA -0.236 4.084 4.320 0.000 0.000 0.210 60 K C 1.798 178.340 176.600 -0.097 0.000 1.049 60 K CA 2.020 58.261 56.287 -0.077 0.000 0.927 60 K CB -0.352 32.117 32.500 -0.053 0.000 0.713 60 K HN 0.285 nan 8.250 nan 0.000 0.443 61 D N 0.798 121.135 120.400 -0.104 0.000 2.116 61 D HA -0.171 4.469 4.640 0.000 0.000 0.193 61 D C 1.906 178.103 176.300 -0.172 0.000 0.998 61 D CA 1.004 54.939 54.000 -0.109 0.000 0.836 61 D CB -0.164 40.578 40.800 -0.097 0.000 0.951 61 D HN 0.107 nan 8.370 nan 0.000 0.449 62 I N 0.651 121.055 120.570 -0.276 0.000 2.202 62 I HA -0.187 3.983 4.170 0.000 0.000 0.242 62 I C 2.548 178.371 176.117 -0.491 0.000 1.091 62 I CA 0.694 61.675 61.300 -0.531 0.000 1.368 62 I CB -0.835 36.716 38.000 -0.748 0.000 1.058 62 I HN 0.067 nan 8.210 nan 0.000 0.410 63 L N 0.025 121.075 121.223 -0.288 0.000 2.042 63 L HA -0.265 4.075 4.340 0.000 0.000 0.210 63 L C 2.670 179.527 176.870 -0.022 0.000 1.076 63 L CA 1.463 56.238 54.840 -0.109 0.000 0.749 63 L CB -0.647 41.376 42.059 -0.061 0.000 0.893 63 L HN 0.318 nan 8.230 nan 0.000 0.432 64 Q N -0.069 119.702 119.800 -0.049 0.000 2.020 64 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 64 Q C 2.290 178.305 176.000 0.025 0.000 0.982 64 Q CA 1.771 57.569 55.803 -0.008 0.000 0.838 64 Q CB -0.098 28.627 28.738 -0.022 0.000 0.899 64 Q HN 0.328 nan 8.270 nan 0.000 0.423 65 K N -0.171 120.226 120.400 -0.005 0.000 2.009 65 K HA -0.197 4.123 4.320 0.000 0.000 0.210 65 K C 1.750 178.477 176.600 0.212 0.000 1.049 65 K CA 1.560 57.883 56.287 0.060 0.000 0.929 65 K CB -0.091 32.413 32.500 0.006 0.000 0.714 65 K HN 0.237 nan 8.250 nan 0.000 0.440 66 W N 0.965 122.268 121.300 0.005 0.000 2.374 66 W HA -0.043 4.617 4.660 -0.000 0.000 0.288 66 W C 2.357 178.881 176.519 0.007 0.000 1.218 66 W CA 0.736 58.085 57.345 0.007 0.000 1.245 66 W CB -0.847 28.617 29.460 0.007 0.000 1.126 66 W HN 0.133 nan 8.180 nan 0.000 0.545 67 S N -0.254 115.583 115.700 0.228 0.000 2.371 67 S HA -0.105 4.365 4.470 0.000 0.000 0.221 67 S C 1.298 175.953 174.600 0.091 0.000 1.036 67 S CA 1.394 59.672 58.200 0.131 0.000 0.965 67 S CB -0.238 63.018 63.200 0.093 0.000 0.845 67 S HN 0.100 nan 8.310 nan 0.000 0.475 68 D N 0.816 121.265 120.400 0.082 0.000 2.162 68 D HA 0.070 4.710 4.640 0.000 0.000 0.205 68 D C 2.007 178.341 176.300 0.058 0.000 0.964 68 D CA 0.683 54.717 54.000 0.056 0.000 0.847 68 D CB -0.286 40.538 40.800 0.041 0.000 0.988 68 D HN 0.208 nan 8.370 nan 0.000 0.480 69 V N 1.238 121.197 119.914 0.075 0.000 2.436 69 V HA -0.054 4.066 4.120 0.000 0.000 0.240 69 V C 1.486 177.623 176.094 0.072 0.000 1.040 69 V CA 1.233 63.575 62.300 0.069 0.000 1.052 69 V CB -0.155 31.713 31.823 0.074 0.000 0.707 69 V HN 0.015 nan 8.190 nan 0.000 0.469 70 D N -0.329 120.131 120.400 0.101 0.000 2.348 70 D HA 0.010 4.650 4.640 0.000 0.000 0.211 70 D C 0.483 176.802 176.300 0.031 0.000 0.998 70 D CA 0.199 54.237 54.000 0.062 0.000 0.873 70 D CB -0.017 40.821 40.800 0.063 0.000 0.925 70 D HN 0.545 nan 8.370 nan 0.000 0.524 71 E N 0.716 120.948 120.200 0.053 0.000 2.210 71 E HA -0.184 4.166 4.350 0.000 0.000 0.201 71 E C -0.113 176.500 176.600 0.021 0.000 1.339 71 E CA 0.065 56.489 56.400 0.040 0.000 0.699 71 E CB -0.636 29.082 29.700 0.030 0.000 1.126 71 E HN 0.221 nan 8.360 nan 0.000 0.355 72 M N 0.520 120.131 119.600 0.018 0.000 2.240 72 M HA 0.042 4.522 4.480 0.000 0.000 0.333 72 M C 1.335 177.645 176.300 0.017 0.000 1.110 72 M CA 0.536 55.825 55.300 -0.017 0.000 1.173 72 M CB 0.284 32.851 32.600 -0.054 0.000 1.458 72 M HN 0.063 nan 8.290 nan 0.000 0.458 73 D N 0.779 121.190 120.400 0.018 0.000 2.240 73 D HA 0.122 4.762 4.640 0.000 0.000 0.206 73 D C -0.014 176.274 176.300 -0.020 0.000 0.963 73 D CA 0.764 54.776 54.000 0.020 0.000 0.863 73 D CB 0.554 41.403 40.800 0.083 0.000 0.973 73 D HN 0.274 nan 8.370 nan 0.000 0.501 74 L N 0.901 122.114 121.223 -0.016 0.000 2.476 74 L HA 0.405 4.745 4.340 0.000 0.000 0.269 74 L C -1.691 175.186 176.870 0.013 0.000 0.965 74 L CA -0.459 54.371 54.840 -0.017 0.000 0.845 74 L CB 2.106 44.139 42.059 -0.044 0.000 1.259 74 L HN -0.226 nan 8.230 nan 0.000 0.403 75 I N 5.835 126.442 120.570 0.063 0.000 2.406 75 I HA 0.438 4.608 4.170 0.000 0.000 0.290 75 I C -0.841 175.344 176.117 0.112 0.000 0.999 75 I CA -0.593 60.789 61.300 0.137 0.000 1.124 75 I CB 1.716 39.867 38.000 0.252 0.000 1.289 75 I HN 0.445 nan 8.210 nan 0.000 0.441 76 L N 5.782 127.076 121.223 0.118 0.000 2.322 76 L HA 0.526 4.866 4.340 0.000 0.000 0.281 76 L C 0.252 177.195 176.870 0.121 0.000 1.014 76 L CA -0.557 54.338 54.840 0.092 0.000 0.815 76 L CB 1.987 44.084 42.059 0.063 0.000 1.247 76 L HN 0.615 nan 8.230 nan 0.000 0.421 77 T N 1.163 115.771 114.554 0.090 0.000 2.925 77 T HA 0.773 5.123 4.350 0.000 0.000 0.285 77 T C -0.502 174.233 174.700 0.058 0.000 1.021 77 T CA -0.793 61.353 62.100 0.077 0.000 1.042 77 T CB 1.550 70.447 68.868 0.048 0.000 1.037 77 T HN 0.370 nan 8.240 nan 0.000 0.481 78 L N 1.692 122.946 121.223 0.051 0.000 2.381 78 L HA 0.741 5.081 4.340 0.000 0.000 0.274 78 L C 0.659 177.547 176.870 0.031 0.000 0.988 78 L CA -0.730 54.135 54.840 0.041 0.000 0.824 78 L CB 1.316 43.400 42.059 0.043 0.000 1.263 78 L HN 1.322 nan 8.230 nan 0.000 0.410 79 G N 1.039 109.856 108.800 0.028 0.000 2.707 79 G HA2 0.290 4.250 3.960 0.000 0.000 0.686 79 G HA3 0.290 4.250 3.960 0.000 0.000 0.686 79 G C 0.390 175.303 174.900 0.022 0.000 1.315 79 G CA -0.199 44.915 45.100 0.024 0.000 0.832 79 G HN 1.449 nan 8.290 nan 0.000 0.573 80 G N -1.732 107.081 108.800 0.022 0.000 2.176 80 G HA2 0.093 4.053 3.960 0.000 0.000 0.252 80 G HA3 0.093 4.053 3.960 0.000 0.000 0.252 80 G C 1.094 176.011 174.900 0.028 0.000 1.024 80 G CA 1.761 46.873 45.100 0.020 0.000 0.755 80 G HN 2.580 nan 8.290 nan 0.000 0.507 81 T N -2.879 111.701 114.554 0.044 0.000 3.044 81 T HA 0.556 4.906 4.350 0.000 0.000 0.260 81 T C 1.514 176.278 174.700 0.106 0.000 1.019 81 T CA 1.047 63.181 62.100 0.058 0.000 0.921 81 T CB 1.116 70.017 68.868 0.055 0.000 1.053 81 T HN 1.171 nan 8.240 nan 0.000 0.533 82 G N 0.532 109.409 108.800 0.128 0.000 2.531 82 G HA2 0.490 4.450 3.960 0.000 0.000 0.253 82 G HA3 0.490 4.450 3.960 0.000 0.000 0.253 82 G C -0.204 174.893 174.900 0.328 0.000 1.439 82 G CA -0.685 44.562 45.100 0.244 0.000 1.056 82 G HN 0.150 nan 8.290 nan 0.000 0.555 83 F N -0.065 119.891 119.950 0.009 0.000 2.746 83 F HA 0.266 4.793 4.527 0.000 0.000 0.297 83 F C 1.961 177.763 175.800 0.004 0.000 1.113 83 F CA -0.397 57.608 58.000 0.009 0.000 1.367 83 F CB -0.330 38.679 39.000 0.015 0.000 1.111 83 F HN 0.064 nan 8.300 nan 0.000 0.590 84 T N 3.974 118.631 114.554 0.171 0.000 2.923 84 T HA -0.048 4.302 4.350 0.000 0.000 0.304 84 T C -1.205 173.522 174.700 0.046 0.000 1.044 84 T CA -0.541 61.610 62.100 0.085 0.000 1.141 84 T CB 0.698 69.602 68.868 0.060 0.000 1.023 84 T HN -0.014 nan 8.240 nan 0.000 0.533 85 P HA -0.052 nan 4.420 nan 0.000 0.222 85 P C 1.360 178.661 177.300 0.000 0.000 1.147 85 P CA 0.804 63.907 63.100 0.006 0.000 0.790 85 P CB 0.248 31.951 31.700 0.006 0.000 0.780 86 R N -0.318 120.186 120.500 0.007 0.000 2.200 86 R HA 0.040 4.380 4.340 0.000 0.000 0.208 86 R C 0.120 176.421 176.300 0.001 0.000 1.033 86 R CA 0.458 56.559 56.100 0.001 0.000 1.000 86 R CB -0.790 29.512 30.300 0.003 0.000 0.906 86 R HN 0.269 nan 8.270 nan 0.000 0.462 87 D N 1.842 122.248 120.400 0.010 0.000 2.359 87 D HA -0.022 4.618 4.640 0.000 0.000 0.273 87 D C 1.073 177.370 176.300 -0.005 0.000 1.362 87 D CA 0.363 54.370 54.000 0.012 0.000 1.010 87 D CB 0.766 41.587 40.800 0.035 0.000 1.090 87 D HN 0.015 nan 8.370 nan 0.000 0.521 88 V N -0.064 119.844 119.914 -0.010 0.000 3.252 88 V HA 0.053 4.173 4.120 0.000 0.000 0.320 88 V C 1.635 177.718 176.094 -0.018 0.000 1.459 88 V CA -0.266 62.022 62.300 -0.019 0.000 1.095 88 V CB 0.431 32.241 31.823 -0.021 0.000 0.997 88 V HN 0.188 nan 8.190 nan 0.000 0.469 89 T N 2.312 116.860 114.554 -0.010 0.000 2.684 89 T HA -0.057 4.293 4.350 0.000 0.000 0.267 89 T C -0.217 174.478 174.700 -0.009 0.000 1.036 89 T CA 2.725 64.819 62.100 -0.010 0.000 1.148 89 T CB -1.049 67.819 68.868 0.000 0.000 0.863 89 T HN 0.519 nan 8.240 nan 0.000 0.436 90 P HA -0.021 nan 4.420 nan 0.000 0.216 90 P C 1.276 178.568 177.300 -0.014 0.000 1.153 90 P CA 1.059 64.155 63.100 -0.006 0.000 0.848 90 P CB -0.022 31.673 31.700 -0.007 0.000 0.787 91 E N -0.138 120.049 120.200 -0.021 0.000 2.077 91 E HA -0.131 4.219 4.350 0.000 0.000 0.193 91 E C 2.157 178.745 176.600 -0.021 0.000 0.989 91 E CA 1.579 57.965 56.400 -0.024 0.000 0.800 91 E CB -1.354 28.329 29.700 -0.029 0.000 0.746 91 E HN 0.139 nan 8.360 nan 0.000 0.452 92 A N 0.210 123.017 122.820 -0.023 0.000 1.902 92 A HA -0.186 4.134 4.320 0.000 0.000 0.217 92 A C 2.369 179.939 177.584 -0.022 0.000 1.181 92 A CA 2.055 54.076 52.037 -0.027 0.000 0.623 92 A CB -0.994 17.986 19.000 -0.034 0.000 0.818 92 A HN 0.280 nan 8.150 nan 0.000 0.443 93 T N -0.077 114.467 114.554 -0.016 0.000 2.746 93 T HA -0.124 4.226 4.350 0.000 0.000 0.267 93 T C 1.925 176.622 174.700 -0.005 0.000 1.039 93 T CA 1.771 63.867 62.100 -0.008 0.000 1.142 93 T CB -0.196 68.672 68.868 0.000 0.000 0.866 93 T HN 0.533 nan 8.240 nan 0.000 0.444 94 K N 0.767 121.163 120.400 -0.006 0.000 2.147 94 K HA -0.031 4.289 4.320 0.000 0.000 0.205 94 K C 2.385 178.981 176.600 -0.007 0.000 1.049 94 K CA 0.836 57.120 56.287 -0.005 0.000 0.936 94 K CB 0.046 32.541 32.500 -0.008 0.000 0.722 94 K HN 0.093 nan 8.250 nan 0.000 0.446 95 K N 0.373 120.767 120.400 -0.011 0.000 2.148 95 K HA -0.094 4.226 4.320 0.000 0.000 0.204 95 K C 2.064 178.658 176.600 -0.009 0.000 1.050 95 K CA 1.424 57.705 56.287 -0.011 0.000 0.942 95 K CB -0.026 32.464 32.500 -0.016 0.000 0.724 95 K HN 0.230 nan 8.250 nan 0.000 0.446 96 V N -0.637 119.272 119.914 -0.008 0.000 3.431 96 V HA 0.139 4.259 4.120 0.000 0.000 0.253 96 V C 1.030 177.126 176.094 0.002 0.000 1.184 96 V CA -0.337 61.960 62.300 -0.005 0.000 1.104 96 V CB -0.607 31.210 31.823 -0.009 0.000 0.799 96 V HN 0.131 nan 8.190 nan 0.000 0.462 97 I N -0.705 119.867 120.570 0.003 0.000 2.720 97 I HA 0.438 4.608 4.170 0.000 0.000 0.287 97 I C 1.061 177.182 176.117 0.005 0.000 1.090 97 I CA 0.265 61.570 61.300 0.007 0.000 1.384 97 I CB 0.706 38.712 38.000 0.009 0.000 1.420 97 I HN 0.058 nan 8.210 nan 0.000 0.575 98 E N 2.420 122.624 120.200 0.006 0.000 2.290 98 E HA 0.251 4.601 4.350 0.000 0.000 0.199 98 E C -0.218 176.384 176.600 0.004 0.000 0.912 98 E CA 0.063 56.465 56.400 0.004 0.000 0.924 98 E CB 0.440 30.142 29.700 0.005 0.000 0.901 98 E HN 0.556 nan 8.360 nan 0.000 0.487 99 R N 1.640 122.142 120.500 0.004 0.000 2.483 99 R HA 0.298 4.638 4.340 0.000 0.000 0.303 99 R C -0.905 175.398 176.300 0.005 0.000 0.987 99 R CA -0.300 55.801 56.100 0.003 0.000 0.881 99 R CB 1.964 32.264 30.300 -0.000 0.000 1.177 99 R HN 0.029 nan 8.270 nan 0.000 0.451 100 E N 1.206 121.410 120.200 0.007 0.000 2.390 100 E HA 0.057 4.407 4.350 0.000 0.000 0.261 100 E C 0.044 176.650 176.600 0.011 0.000 1.076 100 E CA 0.198 56.605 56.400 0.011 0.000 0.905 100 E CB 0.816 30.524 29.700 0.014 0.000 0.984 100 E HN 0.504 nan 8.360 nan 0.000 0.427 101 T N -0.847 113.716 114.554 0.016 0.000 3.466 101 T HA 0.225 4.575 4.350 0.000 0.000 0.297 101 T C -2.115 172.605 174.700 0.032 0.000 1.640 101 T CA -1.565 60.545 62.100 0.017 0.000 1.631 101 T CB 0.701 69.576 68.868 0.012 0.000 0.928 101 T HN 0.210 nan 8.240 nan 0.000 0.688 102 P HA 0.007 nan 4.420 nan 0.000 0.222 102 P C 1.850 179.208 177.300 0.097 0.000 1.147 102 P CA 0.762 63.901 63.100 0.066 0.000 0.790 102 P CB -0.269 31.468 31.700 0.061 0.000 0.780 103 G N 0.788 109.623 108.800 0.058 0.000 2.422 103 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 103 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 103 G C 1.631 176.593 174.900 0.104 0.000 1.146 103 G CA 0.412 45.546 45.100 0.056 0.000 0.769 103 G HN 0.235 nan 8.290 nan 0.000 0.547 104 L N -0.126 121.141 121.223 0.074 0.000 2.083 104 L HA -0.012 4.328 4.340 0.000 0.000 0.209 104 L C 2.859 179.784 176.870 0.092 0.000 1.083 104 L CA 0.571 55.453 54.840 0.071 0.000 0.752 104 L CB -0.438 41.647 42.059 0.043 0.000 0.899 104 L HN 0.195 nan 8.230 nan 0.000 0.433 105 L N -1.389 119.895 121.223 0.101 0.000 2.109 105 L HA -0.193 4.147 4.340 0.000 0.000 0.207 105 L C 2.555 179.495 176.870 0.116 0.000 1.086 105 L CA 1.154 56.048 54.840 0.090 0.000 0.760 105 L CB -0.511 41.593 42.059 0.074 0.000 0.910 105 L HN 0.147 nan 8.230 nan 0.000 0.437 106 F N 0.437 120.395 119.950 0.013 0.000 2.102 106 F HA -0.223 4.304 4.527 0.000 0.000 0.298 106 F C 2.309 178.116 175.800 0.012 0.000 1.105 106 F CA 1.523 59.530 58.000 0.012 0.000 1.239 106 F CB -0.025 38.981 39.000 0.010 0.000 0.991 106 F HN -0.269 nan 8.300 nan 0.000 0.474 107 V N 0.801 120.920 119.914 0.341 0.000 2.295 107 V HA -0.364 3.756 4.120 0.000 0.000 0.246 107 V C 2.378 178.526 176.094 0.089 0.000 1.049 107 V CA 2.278 64.712 62.300 0.223 0.000 1.024 107 V CB -0.639 31.279 31.823 0.158 0.000 0.648 107 V HN 0.397 nan 8.190 nan 0.000 0.447 108 M N -1.338 118.300 119.600 0.064 0.000 2.108 108 M HA -0.258 4.222 4.480 0.000 0.000 0.261 108 M C 2.296 178.594 176.300 -0.004 0.000 1.066 108 M CA 2.168 57.486 55.300 0.030 0.000 1.107 108 M CB -0.464 32.156 32.600 0.032 0.000 1.356 108 M HN 0.378 nan 8.290 nan 0.000 0.406 109 M N 0.420 119.996 119.600 -0.040 0.000 2.099 109 M HA -0.211 4.269 4.480 0.000 0.000 0.262 109 M C 2.126 178.351 176.300 -0.124 0.000 1.067 109 M CA 1.904 57.150 55.300 -0.091 0.000 1.124 109 M CB -0.555 31.958 32.600 -0.146 0.000 1.353 109 M HN 0.229 nan 8.290 nan 0.000 0.410 110 Q N -0.442 119.256 119.800 -0.171 0.000 2.061 110 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 110 Q C 1.780 177.750 176.000 -0.050 0.000 0.984 110 Q CA 1.831 57.546 55.803 -0.147 0.000 0.846 110 Q CB -0.072 28.607 28.738 -0.098 0.000 0.902 110 Q HN 0.498 nan 8.270 nan 0.000 0.421 111 E N 0.207 120.399 120.200 -0.012 0.000 2.047 111 E HA -0.143 4.207 4.350 0.000 0.000 0.191 111 E C 1.909 178.506 176.600 -0.005 0.000 0.987 111 E CA 1.084 57.486 56.400 0.003 0.000 0.799 111 E CB -0.398 29.314 29.700 0.020 0.000 0.752 111 E HN 0.473 nan 8.360 nan 0.000 0.449 112 A N 1.374 124.189 122.820 -0.009 0.000 1.940 112 A HA -0.139 4.181 4.320 0.000 0.000 0.219 112 A C 2.357 179.933 177.584 -0.013 0.000 1.176 112 A CA 1.092 53.127 52.037 -0.003 0.000 0.631 112 A CB -0.772 18.230 19.000 0.002 0.000 0.814 112 A HN 0.193 nan 8.150 nan 0.000 0.446 113 L N -0.960 120.241 121.223 -0.036 0.000 2.353 113 L HA -0.157 4.183 4.340 0.000 0.000 0.220 113 L C 2.307 179.152 176.870 -0.042 0.000 1.133 113 L CA 1.178 55.987 54.840 -0.051 0.000 0.798 113 L CB -0.255 41.758 42.059 -0.077 0.000 0.922 113 L HN 0.378 nan 8.230 nan 0.000 0.445 114 K N -0.206 120.178 120.400 -0.026 0.000 2.288 114 K HA -0.030 4.290 4.320 0.000 0.000 0.201 114 K C 1.890 178.484 176.600 -0.010 0.000 1.048 114 K CA 0.905 57.182 56.287 -0.017 0.000 0.956 114 K CB 0.136 32.631 32.500 -0.007 0.000 0.746 114 K HN 0.302 nan 8.250 nan 0.000 0.461 115 I N -0.526 120.042 120.570 -0.004 0.000 2.429 115 I HA -0.072 4.098 4.170 0.000 0.000 0.247 115 I C 1.052 177.177 176.117 0.013 0.000 1.099 115 I CA 0.574 61.879 61.300 0.008 0.000 1.422 115 I CB 0.579 38.589 38.000 0.017 0.000 1.112 115 I HN -0.026 nan 8.210 nan 0.000 0.430 116 T N -0.135 114.424 114.554 0.009 0.000 2.982 116 T HA 0.284 4.634 4.350 0.000 0.000 0.321 116 T C -2.299 172.360 174.700 -0.069 0.000 1.229 116 T CA -1.526 60.579 62.100 0.010 0.000 1.044 116 T CB 1.882 70.831 68.868 0.135 0.000 1.184 116 T HN -0.201 nan 8.240 nan 0.000 0.477 117 P HA 0.055 nan 4.420 nan 0.000 0.225 117 P C 1.224 178.326 177.300 -0.329 0.000 1.148 117 P CA 0.797 63.718 63.100 -0.298 0.000 0.779 117 P CB -0.164 31.288 31.700 -0.412 0.000 0.780 118 F N 0.716 120.628 119.950 -0.063 0.000 2.546 118 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 118 F C 2.513 178.266 175.800 -0.079 0.000 1.120 118 F CA 0.576 58.525 58.000 -0.084 0.000 1.456 118 F CB -1.002 37.953 39.000 -0.076 0.000 1.088 118 F HN -0.045 nan 8.300 nan 0.000 0.572 119 A N 1.117 123.971 122.820 0.056 0.000 1.986 119 A HA -0.260 4.060 4.320 0.000 0.000 0.220 119 A C 2.269 179.855 177.584 0.004 0.000 1.171 119 A CA 1.816 53.868 52.037 0.025 0.000 0.640 119 A CB -0.894 18.104 19.000 -0.003 0.000 0.811 119 A HN 0.578 nan 8.150 nan 0.000 0.451 120 M N -1.092 118.490 119.600 -0.031 0.000 2.539 120 M HA 0.055 4.535 4.480 0.000 0.000 0.261 120 M C 0.927 177.235 176.300 0.013 0.000 1.069 120 M CA 1.520 56.806 55.300 -0.023 0.000 1.081 120 M CB -0.501 32.064 32.600 -0.057 0.000 1.412 120 M HN 0.258 nan 8.290 nan 0.000 0.482 121 L N 0.654 121.853 121.223 -0.039 0.000 2.591 121 L HA 0.183 4.523 4.340 0.000 0.000 0.228 121 L C 1.263 178.240 176.870 0.178 0.000 1.133 121 L CA -0.434 54.340 54.840 -0.110 0.000 0.880 121 L CB -0.376 41.460 42.059 -0.371 0.000 1.033 121 L HN 0.344 nan 8.230 nan 0.000 0.450 122 S N 0.931 116.710 115.700 0.131 0.000 2.528 122 S HA 0.201 4.671 4.470 0.000 0.000 0.277 122 S C 0.911 175.604 174.600 0.155 0.000 1.297 122 S CA -0.430 57.849 58.200 0.131 0.000 1.052 122 S CB 0.554 63.797 63.200 0.071 0.000 0.917 122 S HN 0.342 nan 8.310 nan 0.000 0.492 123 R N 2.899 123.480 120.500 0.135 0.000 2.586 123 R HA 0.213 4.553 4.340 0.000 0.000 0.336 123 R C 0.045 176.371 176.300 0.043 0.000 1.060 123 R CA -0.275 55.872 56.100 0.078 0.000 1.079 123 R CB 0.403 30.721 30.300 0.029 0.000 1.317 123 R HN 0.478 nan 8.270 nan 0.000 0.568 124 S N 1.467 117.195 115.700 0.047 0.000 2.558 124 S HA 0.204 4.674 4.470 0.000 0.000 0.291 124 S C 0.383 175.000 174.600 0.028 0.000 1.306 124 S CA -0.106 58.115 58.200 0.035 0.000 1.056 124 S CB 0.920 64.142 63.200 0.037 0.000 0.836 124 S HN 0.443 nan 8.310 nan 0.000 0.504 125 A N 1.654 124.488 122.820 0.023 0.000 2.309 125 A HA 0.978 5.298 4.320 0.000 0.000 0.317 125 A C -0.268 177.330 177.584 0.025 0.000 1.134 125 A CA -0.336 51.714 52.037 0.021 0.000 0.866 125 A CB 1.318 20.326 19.000 0.013 0.000 1.329 125 A HN 1.309 nan 8.150 nan 0.000 0.477 126 A N -1.411 121.423 122.820 0.024 0.000 2.597 126 A HA 0.869 5.189 4.320 0.000 0.000 0.292 126 A C -0.286 177.310 177.584 0.020 0.000 1.057 126 A CA 0.151 52.202 52.037 0.024 0.000 0.674 126 A CB 0.849 19.866 19.000 0.028 0.000 1.278 126 A HN 2.700 nan 8.150 nan 0.000 0.416 127 G N -0.667 108.143 108.800 0.017 0.000 2.313 127 G HA2 0.536 4.496 3.960 0.000 0.000 0.296 127 G HA3 0.536 4.496 3.960 0.000 0.000 0.296 127 G C -1.720 173.186 174.900 0.010 0.000 1.356 127 G CA -0.476 44.631 45.100 0.012 0.000 0.833 127 G HN 0.968 nan 8.290 nan 0.000 0.552 128 I N 0.459 121.033 120.570 0.006 0.000 2.412 128 I HA 0.614 4.784 4.170 0.000 0.000 0.296 128 I C 0.377 176.500 176.117 0.010 0.000 0.987 128 I CA -0.744 60.559 61.300 0.005 0.000 1.180 128 I CB 1.973 39.971 38.000 -0.004 0.000 1.340 128 I HN 0.504 nan 8.210 nan 0.000 0.455 129 R N 4.434 124.944 120.500 0.016 0.000 2.480 129 R HA 0.588 4.928 4.340 0.000 0.000 0.306 129 R C 0.577 176.890 176.300 0.021 0.000 0.958 129 R CA 0.290 56.401 56.100 0.019 0.000 0.861 129 R CB 1.521 31.836 30.300 0.025 0.000 1.171 129 R HN 0.860 nan 8.270 nan 0.000 0.445 130 G N 2.556 111.366 108.800 0.017 0.000 2.672 130 G HA2 -0.430 3.530 3.960 0.000 0.000 0.332 130 G HA3 -0.430 3.530 3.960 0.000 0.000 0.332 130 G C 0.265 175.173 174.900 0.013 0.000 1.213 130 G CA 0.816 45.925 45.100 0.017 0.000 0.980 130 G HN 0.957 nan 8.290 nan 0.000 0.548 131 S N -0.661 115.049 115.700 0.017 0.000 2.651 131 S HA 0.562 5.032 4.470 0.000 0.000 0.246 131 S C 0.112 174.719 174.600 0.012 0.000 1.039 131 S CA 0.785 58.992 58.200 0.012 0.000 1.013 131 S CB 0.801 64.010 63.200 0.015 0.000 0.861 131 S HN 0.826 nan 8.310 nan 0.000 0.485 132 T N 3.049 117.615 114.554 0.020 0.000 2.771 132 T HA 0.502 4.852 4.350 0.000 0.000 0.281 132 T C -0.706 174.003 174.700 0.014 0.000 0.982 132 T CA -0.453 61.661 62.100 0.024 0.000 0.978 132 T CB 1.321 70.221 68.868 0.055 0.000 0.930 132 T HN 0.324 nan 8.240 nan 0.000 0.447 133 L N 5.559 126.780 121.223 -0.003 0.000 2.281 133 L HA 0.535 4.875 4.340 0.000 0.000 0.285 133 L C -0.855 176.026 176.870 0.018 0.000 1.074 133 L CA -0.139 54.697 54.840 -0.006 0.000 0.817 133 L CB -0.069 41.968 42.059 -0.037 0.000 1.168 133 L HN 0.586 nan 8.230 nan 0.000 0.434 134 I N 6.761 127.348 120.570 0.028 0.000 2.378 134 I HA 0.397 4.567 4.170 0.000 0.000 0.291 134 I C -0.547 175.591 176.117 0.035 0.000 0.992 134 I CA -0.402 60.925 61.300 0.045 0.000 1.154 134 I CB 1.293 39.323 38.000 0.049 0.000 1.315 134 I HN 0.477 nan 8.210 nan 0.000 0.448 135 I N 5.646 126.241 120.570 0.040 0.000 2.439 135 I HA 0.302 4.472 4.170 0.000 0.000 0.285 135 I C -0.591 175.551 176.117 0.040 0.000 1.021 135 I CA -0.798 60.523 61.300 0.035 0.000 1.091 135 I CB 1.482 39.499 38.000 0.029 0.000 1.242 135 I HN 0.480 nan 8.210 nan 0.000 0.439 136 N N 7.583 126.304 118.700 0.035 0.000 2.497 136 N HA 0.486 5.226 4.740 0.000 0.000 0.271 136 N C -0.674 174.858 175.510 0.036 0.000 1.142 136 N CA 0.203 53.274 53.050 0.035 0.000 0.965 136 N CB 1.279 39.784 38.487 0.029 0.000 1.077 136 N HN 0.532 nan 8.380 nan 0.000 0.462 137 M N 1.839 121.462 119.600 0.038 0.000 2.619 137 M HA 0.450 4.930 4.480 0.000 0.000 0.297 137 M C -2.424 173.897 176.300 0.035 0.000 1.229 137 M CA -1.969 53.353 55.300 0.036 0.000 0.860 137 M CB 2.687 35.308 32.600 0.036 0.000 1.741 137 M HN 0.170 nan 8.290 nan 0.000 0.462 138 P HA 0.123 nan 4.420 nan 0.000 0.272 138 P C 0.426 177.743 177.300 0.028 0.000 1.230 138 P CA -0.071 63.049 63.100 0.033 0.000 0.788 138 P CB 0.443 32.162 31.700 0.032 0.000 0.949 139 G N 1.139 109.954 108.800 0.025 0.000 2.650 139 G HA2 -0.088 3.872 3.960 0.000 0.000 0.214 139 G HA3 -0.088 3.872 3.960 0.000 0.000 0.214 139 G C 0.357 175.267 174.900 0.016 0.000 1.136 139 G CA -0.084 45.029 45.100 0.021 0.000 0.789 139 G HN 0.651 nan 8.290 nan 0.000 0.536 140 N N 0.750 119.457 118.700 0.013 0.000 2.518 140 N HA 0.188 4.928 4.740 0.000 0.000 0.283 140 N C -2.282 173.235 175.510 0.011 0.000 1.119 140 N CA -1.532 51.523 53.050 0.008 0.000 0.983 140 N CB 2.036 40.523 38.487 0.001 0.000 1.139 140 N HN -0.218 nan 8.380 nan 0.000 0.465 141 P HA -0.147 nan 4.420 nan 0.000 0.217 141 P C 0.744 178.052 177.300 0.013 0.000 1.151 141 P CA 1.373 64.480 63.100 0.012 0.000 0.849 141 P CB 0.216 31.921 31.700 0.009 0.000 0.787 142 N N -1.228 117.479 118.700 0.011 0.000 2.457 142 N HA 0.002 4.742 4.740 0.000 0.000 0.180 142 N C 1.580 177.100 175.510 0.016 0.000 1.050 142 N CA 0.947 54.005 53.050 0.013 0.000 0.906 142 N CB -0.551 37.942 38.487 0.011 0.000 0.968 142 N HN 0.074 nan 8.380 nan 0.000 0.445 143 A N 0.455 123.285 122.820 0.017 0.000 1.898 143 A HA -0.072 4.248 4.320 0.000 0.000 0.216 143 A C 2.342 179.939 177.584 0.022 0.000 1.181 143 A CA 1.166 53.215 52.037 0.021 0.000 0.620 143 A CB -0.651 18.363 19.000 0.022 0.000 0.819 143 A HN 0.086 nan 8.150 nan 0.000 0.442 144 V N -0.070 119.857 119.914 0.022 0.000 2.407 144 V HA -0.239 3.881 4.120 0.000 0.000 0.248 144 V C 2.994 179.101 176.094 0.021 0.000 1.055 144 V CA 1.848 64.162 62.300 0.024 0.000 1.049 144 V CB -1.276 30.561 31.823 0.025 0.000 0.662 144 V HN 0.610 nan 8.190 nan 0.000 0.455 145 A N -0.078 122.754 122.820 0.019 0.000 1.898 145 A HA -0.222 4.098 4.320 0.000 0.000 0.216 145 A C 2.187 179.782 177.584 0.018 0.000 1.181 145 A CA 1.828 53.875 52.037 0.018 0.000 0.620 145 A CB -0.422 18.587 19.000 0.015 0.000 0.819 145 A HN 0.601 nan 8.150 nan 0.000 0.442 146 E N -0.815 119.396 120.200 0.019 0.000 2.047 146 E HA -0.164 4.186 4.350 0.000 0.000 0.191 146 E C 2.072 178.685 176.600 0.021 0.000 0.987 146 E CA 1.399 57.810 56.400 0.019 0.000 0.799 146 E CB -0.357 29.354 29.700 0.019 0.000 0.752 146 E HN 0.669 nan 8.360 nan 0.000 0.449 147 C N 0.302 119.615 119.300 0.023 0.000 2.446 147 C HA -0.067 4.393 4.460 0.000 0.000 0.277 147 C C 2.665 177.670 174.990 0.025 0.000 1.275 147 C CA 0.434 59.468 59.018 0.025 0.000 1.727 147 C CB -0.533 27.223 27.740 0.027 0.000 2.010 147 C HN 0.450 nan 8.230 nan 0.000 0.486 148 M N 1.078 120.691 119.600 0.023 0.000 2.213 148 M HA -0.118 4.362 4.480 0.000 0.000 0.263 148 M C 2.075 178.388 176.300 0.021 0.000 1.062 148 M CA 1.542 56.854 55.300 0.021 0.000 1.105 148 M CB -0.649 31.963 32.600 0.020 0.000 1.385 148 M HN 0.443 nan 8.290 nan 0.000 0.417 149 E N -0.726 119.487 120.200 0.021 0.000 2.106 149 E HA -0.173 4.177 4.350 0.000 0.000 0.192 149 E C 1.826 178.440 176.600 0.024 0.000 0.984 149 E CA 1.186 57.599 56.400 0.021 0.000 0.806 149 E CB -0.095 29.617 29.700 0.019 0.000 0.750 149 E HN 0.598 nan 8.360 nan 0.000 0.458 150 A N 0.730 123.566 122.820 0.027 0.000 1.930 150 A HA -0.106 4.214 4.320 0.000 0.000 0.217 150 A C 2.104 179.710 177.584 0.036 0.000 1.175 150 A CA 0.938 52.995 52.037 0.033 0.000 0.627 150 A CB -0.393 18.628 19.000 0.036 0.000 0.815 150 A HN 0.275 nan 8.150 nan 0.000 0.443 151 L N -1.140 120.102 121.223 0.032 0.000 2.270 151 L HA -0.010 4.330 4.340 0.000 0.000 0.210 151 L C 2.305 179.190 176.870 0.025 0.000 1.104 151 L CA 0.018 54.876 54.840 0.030 0.000 0.804 151 L CB -0.379 41.695 42.059 0.025 0.000 0.937 151 L HN 0.281 nan 8.230 nan 0.000 0.450 152 L N 1.286 122.523 121.223 0.023 0.000 2.043 152 L HA -0.147 4.193 4.340 0.000 0.000 0.212 152 L C -0.211 176.674 176.870 0.025 0.000 1.075 152 L CA 2.248 57.101 54.840 0.022 0.000 0.752 152 L CB -1.801 40.271 42.059 0.022 0.000 0.891 152 L HN 0.112 nan 8.230 nan 0.000 0.432 153 P HA -0.140 nan 4.420 nan 0.000 0.218 153 P C 0.886 178.203 177.300 0.028 0.000 1.146 153 P CA 1.947 65.060 63.100 0.023 0.000 0.813 153 P CB 0.001 31.713 31.700 0.020 0.000 0.778 154 A N -2.650 120.190 122.820 0.033 0.000 2.390 154 A HA 0.171 4.491 4.320 0.000 0.000 0.225 154 A C 1.630 179.244 177.584 0.051 0.000 1.232 154 A CA -0.099 51.967 52.037 0.049 0.000 0.964 154 A CB -0.805 18.221 19.000 0.044 0.000 1.064 154 A HN 0.055 nan 8.150 nan 0.000 0.525 155 L N 0.633 121.870 121.223 0.023 0.000 2.141 155 L HA -0.029 4.311 4.340 0.000 0.000 0.209 155 L C 2.135 178.982 176.870 -0.039 0.000 1.094 155 L CA 2.246 57.079 54.840 -0.012 0.000 0.763 155 L CB -0.466 41.584 42.059 -0.016 0.000 0.908 155 L HN 0.463 nan 8.230 nan 0.000 0.437 156 K N -1.416 118.989 120.400 0.009 0.000 2.009 156 K HA -0.307 4.013 4.320 0.000 0.000 0.210 156 K C 2.270 178.899 176.600 0.049 0.000 1.049 156 K CA 1.968 58.274 56.287 0.033 0.000 0.929 156 K CB -0.319 32.236 32.500 0.092 0.000 0.714 156 K HN 0.409 nan 8.250 nan 0.000 0.440 157 H N 0.026 119.087 119.070 -0.014 0.000 2.387 157 H HA -0.014 4.542 4.556 -0.000 0.000 0.299 157 H C 1.675 176.982 175.328 -0.035 0.000 1.090 157 H CA 1.695 57.737 56.048 -0.010 0.000 1.332 157 H CB -0.243 29.518 29.762 -0.002 0.000 1.386 157 H HN 0.401 nan 8.280 nan 0.000 0.516 158 A N 0.334 123.113 122.820 -0.069 0.000 1.883 158 A HA -0.159 4.161 4.320 0.000 0.000 0.217 158 A C 2.521 179.991 177.584 -0.190 0.000 1.186 158 A CA 1.760 53.722 52.037 -0.126 0.000 0.624 158 A CB -0.903 18.051 19.000 -0.077 0.000 0.822 158 A HN 0.463 nan 8.150 nan 0.000 0.444 159 L N -1.159 119.908 121.223 -0.260 0.000 2.109 159 L HA -0.132 4.208 4.340 0.000 0.000 0.207 159 L C 2.612 179.320 176.870 -0.271 0.000 1.086 159 L CA 1.659 56.242 54.840 -0.427 0.000 0.760 159 L CB -0.389 41.088 42.059 -0.971 0.000 0.910 159 L HN 0.438 nan 8.230 nan 0.000 0.437 160 K N 0.102 120.418 120.400 -0.140 0.000 2.026 160 K HA -0.229 4.091 4.320 0.000 0.000 0.208 160 K C 2.181 178.726 176.600 -0.093 0.000 1.048 160 K CA 1.510 57.797 56.287 0.001 0.000 0.929 160 K CB -0.005 32.516 32.500 0.035 0.000 0.713 160 K HN 0.289 nan 8.250 nan 0.000 0.439 161 Q N 0.117 119.778 119.800 -0.232 0.000 2.135 161 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 161 Q C 2.041 177.978 176.000 -0.105 0.000 0.981 161 Q CA 1.537 57.216 55.803 -0.207 0.000 0.856 161 Q CB -0.064 28.504 28.738 -0.283 0.000 0.902 161 Q HN 0.395 nan 8.270 nan 0.000 0.425 162 I N -0.266 120.247 120.570 -0.095 0.000 2.614 162 I HA -0.215 3.955 4.170 0.000 0.000 0.258 162 I C 0.979 177.084 176.117 -0.020 0.000 1.189 162 I CA 0.712 61.979 61.300 -0.055 0.000 1.462 162 I CB 0.051 38.013 38.000 -0.063 0.000 1.092 162 I HN 0.158 nan 8.210 nan 0.000 0.442 163 K N -0.690 119.709 120.400 -0.001 0.000 8.049 163 K HA -0.063 4.257 4.320 0.000 0.000 0.191 163 K C -0.015 176.627 176.600 0.069 0.000 1.592 163 K CA 0.914 57.218 56.287 0.028 0.000 0.930 163 K CB -1.605 30.904 32.500 0.014 0.000 0.369 163 K HN 0.401 nan 8.250 nan 0.000 0.428 164 G N 0.000 108.833 108.800 0.054 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