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 1gh0_1_R DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDV VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GXAYTSRRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASVLEDRCL NGLRETYLAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI AGYFDRAAAA VS 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 0.000 176.052 176.300 -0.413 0.000 1.140 1 M CA 0.000 55.108 55.300 -0.320 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.107 0.000 1.302 2 F N 0.416 120.380 119.950 0.023 0.000 2.575 2 F HA 0.833 5.360 4.527 -0.000 0.000 0.330 2 F C -0.118 175.700 175.800 0.031 0.000 1.056 2 F CA -0.061 57.957 58.000 0.030 0.000 0.964 2 F CB 1.383 40.398 39.000 0.025 0.000 1.258 2 F HN 0.829 nan 8.300 nan 0.000 0.484 3 D N -0.189 120.369 120.400 0.264 0.000 2.467 3 D HA 0.544 5.184 4.640 -0.000 0.000 0.245 3 D C 0.703 177.038 176.300 0.059 0.000 1.038 3 D CA -0.632 53.453 54.000 0.141 0.000 1.038 3 D CB 0.855 41.750 40.800 0.159 0.000 1.278 3 D HN 0.557 nan 8.370 nan 0.000 0.564 4 A N -0.392 122.356 122.820 -0.119 0.000 1.958 4 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 4 A C 1.784 179.195 177.584 -0.287 0.000 1.178 4 A CA 1.520 53.388 52.037 -0.282 0.000 0.642 4 A CB -1.137 17.555 19.000 -0.513 0.000 0.816 4 A HN 0.541 nan 8.150 nan 0.000 0.453 5 F N 0.383 120.342 119.950 0.015 0.000 2.098 5 F HA -0.082 4.445 4.527 -0.000 0.000 0.294 5 F C 2.980 178.792 175.800 0.019 0.000 1.107 5 F CA 1.714 59.720 58.000 0.009 0.000 1.234 5 F CB -1.289 37.716 39.000 0.008 0.000 1.002 5 F HN 0.313 nan 8.300 nan 0.000 0.472 6 T N -1.209 113.509 114.554 0.274 0.000 2.929 6 T HA -0.213 4.137 4.350 -0.000 0.000 0.271 6 T C 1.828 176.574 174.700 0.077 0.000 1.085 6 T CA 1.430 63.669 62.100 0.232 0.000 1.125 6 T CB -0.440 68.638 68.868 0.350 0.000 0.874 6 T HN 0.213 nan 8.240 nan 0.000 0.494 7 K N 1.029 121.402 120.400 -0.046 0.000 2.057 7 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 7 K C 2.079 178.500 176.600 -0.299 0.000 1.049 7 K CA 1.412 57.454 56.287 -0.407 0.000 0.931 7 K CB -0.600 31.761 32.500 -0.232 0.000 0.714 7 K HN 0.286 nan 8.250 nan 0.000 0.440 8 V N 0.238 120.077 119.914 -0.126 0.000 2.358 8 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 8 V C 2.283 178.342 176.094 -0.058 0.000 1.047 8 V CA 1.466 63.716 62.300 -0.082 0.000 1.035 8 V CB -0.199 31.608 31.823 -0.027 0.000 0.658 8 V HN 0.180 nan 8.190 nan 0.000 0.452 9 V N 1.114 121.019 119.914 -0.014 0.000 2.287 9 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 9 V C 2.839 178.927 176.094 -0.010 0.000 1.053 9 V CA 2.519 64.826 62.300 0.011 0.000 1.027 9 V CB -0.811 31.047 31.823 0.058 0.000 0.646 9 V HN 0.787 nan 8.190 nan 0.000 0.447 10 S N 0.004 115.679 115.700 -0.043 0.000 2.370 10 S HA -0.326 4.144 4.470 -0.000 0.000 0.226 10 S C 1.880 176.441 174.600 -0.065 0.000 1.033 10 S CA 1.937 60.117 58.200 -0.034 0.000 1.011 10 S CB -0.545 62.603 63.200 -0.087 0.000 0.852 10 S HN 0.743 nan 8.310 nan 0.000 0.457 11 Q N 1.147 120.876 119.800 -0.119 0.000 2.119 11 Q HA 0.098 4.438 4.340 -0.000 0.000 0.201 11 Q C 2.655 178.630 176.000 -0.042 0.000 0.972 11 Q CA 1.271 57.023 55.803 -0.085 0.000 0.847 11 Q CB -0.535 28.140 28.738 -0.104 0.000 0.903 11 Q HN 0.779 nan 8.270 nan 0.000 0.433 12 A N 1.543 124.343 122.820 -0.033 0.000 1.933 12 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 12 A C 1.720 179.301 177.584 -0.005 0.000 1.175 12 A CA 1.796 53.824 52.037 -0.015 0.000 0.628 12 A CB -0.581 18.415 19.000 -0.007 0.000 0.814 12 A HN 0.351 nan 8.150 nan 0.000 0.444 13 D N -0.995 119.405 120.400 0.000 0.000 2.144 13 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 13 D C 1.885 178.189 176.300 0.008 0.000 0.984 13 D CA 1.851 55.857 54.000 0.010 0.000 0.834 13 D CB -0.134 40.679 40.800 0.022 0.000 0.955 13 D HN 0.352 nan 8.370 nan 0.000 0.465 14 T N -0.560 113.996 114.554 0.003 0.000 2.788 14 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 14 T C 1.844 176.545 174.700 0.001 0.000 1.044 14 T CA 1.026 63.128 62.100 0.004 0.000 1.139 14 T CB -0.101 68.766 68.868 -0.002 0.000 0.867 14 T HN 0.173 nan 8.240 nan 0.000 0.454 15 R N 0.159 120.657 120.500 -0.003 0.000 2.297 15 R HA 0.252 4.592 4.340 -0.000 0.000 0.197 15 R C 1.501 177.801 176.300 0.000 0.000 0.943 15 R CA 0.379 56.478 56.100 -0.002 0.000 1.038 15 R CB 0.172 30.469 30.300 -0.006 0.000 0.957 15 R HN 0.402 nan 8.270 nan 0.000 0.484 16 G N 2.375 111.176 108.800 0.002 0.000 2.273 16 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.280 16 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.280 16 G C -0.322 174.579 174.900 0.003 0.000 1.047 16 G CA 0.777 45.880 45.100 0.004 0.000 0.869 16 G HN 0.542 nan 8.290 nan 0.000 0.502 17 E N -0.838 119.363 120.200 0.002 0.000 2.410 17 E HA 0.761 5.111 4.350 -0.000 0.000 0.269 17 E C 0.546 177.148 176.600 0.002 0.000 0.937 17 E CA -1.565 54.836 56.400 0.001 0.000 0.793 17 E CB 1.066 30.766 29.700 -0.000 0.000 1.314 17 E HN 0.181 nan 8.360 nan 0.000 0.447 18 M N 0.933 120.534 119.600 0.003 0.000 2.267 18 M HA 0.294 4.774 4.480 -0.000 0.000 0.303 18 M C -0.152 176.151 176.300 0.004 0.000 1.164 18 M CA -0.990 54.313 55.300 0.005 0.000 1.060 18 M CB 0.046 32.648 32.600 0.004 0.000 1.455 18 M HN 0.406 nan 8.290 nan 0.000 0.483 19 L N 1.738 122.966 121.223 0.007 0.000 2.456 19 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 19 L C 0.688 177.562 176.870 0.006 0.000 1.189 19 L CA 0.540 55.385 54.840 0.008 0.000 0.846 19 L CB 0.692 42.761 42.059 0.016 0.000 1.111 19 L HN 0.880 nan 8.230 nan 0.000 0.475 20 S N -0.134 115.568 115.700 0.004 0.000 2.584 20 S HA 0.141 4.611 4.470 -0.000 0.000 0.273 20 S C 1.342 175.946 174.600 0.006 0.000 1.311 20 S CA -0.038 58.164 58.200 0.003 0.000 1.034 20 S CB 0.917 64.117 63.200 0.000 0.000 0.939 20 S HN 0.815 nan 8.310 nan 0.000 0.513 21 T N 0.050 114.607 114.554 0.005 0.000 2.897 21 T HA -0.143 4.207 4.350 -0.000 0.000 0.271 21 T C 1.771 176.475 174.700 0.007 0.000 1.084 21 T CA 1.200 63.304 62.100 0.007 0.000 1.123 21 T CB -0.821 68.050 68.868 0.005 0.000 0.865 21 T HN 0.893 nan 8.240 nan 0.000 0.496 22 A N 1.138 123.960 122.820 0.004 0.000 1.929 22 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 22 A C 2.427 180.012 177.584 0.001 0.000 1.176 22 A CA 1.356 53.394 52.037 0.001 0.000 0.628 22 A CB -0.595 18.404 19.000 -0.002 0.000 0.816 22 A HN 0.661 nan 8.150 nan 0.000 0.444 23 Q N -0.631 119.170 119.800 0.003 0.000 2.137 23 Q HA 0.089 4.429 4.340 -0.000 0.000 0.198 23 Q C 1.876 177.884 176.000 0.015 0.000 0.960 23 Q CA 1.012 56.817 55.803 0.003 0.000 0.847 23 Q CB -0.150 28.590 28.738 0.002 0.000 0.915 23 Q HN 0.688 nan 8.270 nan 0.000 0.448 24 I N 0.894 121.476 120.570 0.021 0.000 2.493 24 I HA -0.224 3.946 4.170 -0.000 0.000 0.254 24 I C 1.223 177.359 176.117 0.032 0.000 1.160 24 I CA 0.788 62.109 61.300 0.034 0.000 1.445 24 I CB -0.118 37.899 38.000 0.027 0.000 1.086 24 I HN 0.171 nan 8.210 nan 0.000 0.433 25 D N 1.133 121.544 120.400 0.018 0.000 2.123 25 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 25 D C 2.289 178.596 176.300 0.012 0.000 0.976 25 D CA 1.366 55.375 54.000 0.015 0.000 0.831 25 D CB -0.058 40.747 40.800 0.008 0.000 0.974 25 D HN 0.263 nan 8.370 nan 0.000 0.469 26 A N 0.736 123.559 122.820 0.005 0.000 1.883 26 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 26 A C 2.357 179.936 177.584 -0.009 0.000 1.186 26 A CA 1.013 53.045 52.037 -0.007 0.000 0.624 26 A CB -0.859 18.131 19.000 -0.017 0.000 0.822 26 A HN 0.233 nan 8.150 nan 0.000 0.444 27 L N -0.781 120.448 121.223 0.011 0.000 2.131 27 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 27 L C 2.860 179.771 176.870 0.069 0.000 1.092 27 L CA 1.379 56.238 54.840 0.032 0.000 0.759 27 L CB -0.440 41.699 42.059 0.133 0.000 0.903 27 L HN 0.371 nan 8.230 nan 0.000 0.435 28 S N -0.682 115.054 115.700 0.061 0.000 2.355 28 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 28 S C 1.937 176.557 174.600 0.034 0.000 1.031 28 S CA 1.201 59.435 58.200 0.056 0.000 0.993 28 S CB -0.064 63.159 63.200 0.038 0.000 0.859 28 S HN 0.449 nan 8.310 nan 0.000 0.453 29 Q N 0.404 120.213 119.800 0.015 0.000 2.096 29 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 29 Q C 2.274 178.273 176.000 -0.002 0.000 0.982 29 Q CA 1.895 57.700 55.803 0.004 0.000 0.850 29 Q CB -0.416 28.319 28.738 -0.005 0.000 0.901 29 Q HN 0.711 nan 8.270 nan 0.000 0.422 30 M N -0.352 119.238 119.600 -0.017 0.000 2.159 30 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 30 M C 1.835 178.128 176.300 -0.012 0.000 1.063 30 M CA 1.526 56.802 55.300 -0.041 0.000 1.110 30 M CB -0.221 32.313 32.600 -0.110 0.000 1.374 30 M HN -0.061 nan 8.290 nan 0.000 0.411 31 V N 1.304 121.238 119.914 0.033 0.000 2.427 31 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 31 V C 2.891 179.007 176.094 0.038 0.000 1.051 31 V CA 1.755 64.097 62.300 0.070 0.000 1.048 31 V CB -1.531 30.361 31.823 0.116 0.000 0.666 31 V HN 0.718 nan 8.190 nan 0.000 0.456 32 A N -0.464 122.372 122.820 0.026 0.000 1.972 32 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 32 A C 1.947 179.538 177.584 0.013 0.000 1.169 32 A CA 1.395 53.442 52.037 0.018 0.000 0.635 32 A CB -0.240 18.768 19.000 0.014 0.000 0.810 32 A HN 0.583 nan 8.150 nan 0.000 0.446 33 E N 0.363 120.567 120.200 0.008 0.000 2.444 33 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 33 E C 1.641 178.245 176.600 0.006 0.000 1.041 33 E CA 0.603 57.006 56.400 0.006 0.000 0.883 33 E CB 0.017 29.717 29.700 0.000 0.000 1.024 33 E HN 0.774 nan 8.360 nan 0.000 0.470 34 S N 0.951 116.655 115.700 0.007 0.000 2.383 34 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 34 S C 1.662 176.268 174.600 0.011 0.000 1.030 34 S CA 1.293 59.495 58.200 0.003 0.000 1.002 34 S CB -0.476 62.728 63.200 0.007 0.000 0.829 34 S HN 0.312 nan 8.310 nan 0.000 0.467 35 N N 1.875 120.585 118.700 0.018 0.000 2.069 35 N HA -0.104 4.636 4.740 -0.000 0.000 0.191 35 N C 1.857 177.385 175.510 0.030 0.000 1.031 35 N CA 1.485 54.550 53.050 0.025 0.000 0.852 35 N CB -0.210 38.291 38.487 0.023 0.000 1.018 35 N HN 0.492 nan 8.380 nan 0.000 0.423 36 K N 0.906 121.321 120.400 0.026 0.000 2.063 36 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 36 K C 2.163 178.787 176.600 0.040 0.000 1.048 36 K CA 0.942 57.247 56.287 0.030 0.000 0.928 36 K CB -0.175 32.339 32.500 0.023 0.000 0.713 36 K HN 0.210 nan 8.250 nan 0.000 0.442 37 R N 1.443 121.964 120.500 0.036 0.000 2.073 37 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 37 R C 2.260 178.604 176.300 0.073 0.000 1.134 37 R CA 1.152 57.281 56.100 0.049 0.000 0.952 37 R CB -0.237 30.076 30.300 0.021 0.000 0.850 37 R HN 0.132 nan 8.270 nan 0.000 0.433 38 L N 0.633 121.894 121.223 0.064 0.000 2.131 38 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 38 L C 1.962 178.889 176.870 0.094 0.000 1.092 38 L CA 1.060 55.959 54.840 0.099 0.000 0.759 38 L CB -0.490 41.618 42.059 0.082 0.000 0.903 38 L HN 0.292 nan 8.230 nan 0.000 0.435 39 D N -0.078 120.364 120.400 0.070 0.000 2.097 39 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 39 D C 2.275 178.616 176.300 0.068 0.000 0.984 39 D CA 1.773 55.809 54.000 0.061 0.000 0.826 39 D CB -0.077 40.751 40.800 0.046 0.000 0.973 39 D HN 0.298 nan 8.370 nan 0.000 0.460 40 V N -0.502 119.457 119.914 0.075 0.000 2.392 40 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 40 V C 2.358 178.512 176.094 0.100 0.000 1.059 40 V CA 1.272 63.623 62.300 0.085 0.000 1.051 40 V CB -0.943 30.936 31.823 0.093 0.000 0.658 40 V HN -0.012 nan 8.190 nan 0.000 0.455 41 V N 1.659 121.643 119.914 0.116 0.000 2.379 41 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 41 V C 2.657 178.805 176.094 0.091 0.000 1.044 41 V CA 2.556 64.931 62.300 0.126 0.000 1.036 41 V CB -1.145 30.797 31.823 0.198 0.000 0.664 41 V HN 0.729 nan 8.190 nan 0.000 0.453 42 N N 0.353 119.104 118.700 0.086 0.000 2.142 42 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 42 N C 1.966 177.505 175.510 0.049 0.000 1.023 42 N CA 1.572 54.659 53.050 0.062 0.000 0.852 42 N CB -0.146 38.377 38.487 0.059 0.000 0.998 42 N HN 0.367 nan 8.380 nan 0.000 0.424 43 R N -0.020 120.512 120.500 0.054 0.000 2.070 43 R HA -0.009 4.331 4.340 -0.000 0.000 0.233 43 R C 2.285 178.613 176.300 0.048 0.000 1.137 43 R CA 1.582 57.709 56.100 0.046 0.000 0.945 43 R CB -0.499 29.829 30.300 0.047 0.000 0.845 43 R HN 0.328 nan 8.270 nan 0.000 0.430 44 I N 0.313 120.921 120.570 0.064 0.000 2.163 44 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 44 I C 2.230 178.376 176.117 0.048 0.000 1.085 44 I CA 1.502 62.845 61.300 0.072 0.000 1.347 44 I CB -0.604 37.461 38.000 0.108 0.000 1.044 44 I HN 0.204 nan 8.210 nan 0.000 0.408 45 T N 0.121 114.697 114.554 0.036 0.000 2.684 45 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 45 T C 2.015 176.723 174.700 0.012 0.000 1.036 45 T CA 1.873 63.981 62.100 0.013 0.000 1.148 45 T CB -0.261 68.611 68.868 0.006 0.000 0.863 45 T HN 0.268 nan 8.240 nan 0.000 0.436 46 S N 1.495 117.207 115.700 0.019 0.000 2.500 46 S HA -0.028 4.442 4.470 -0.000 0.000 0.239 46 S C 1.251 175.859 174.600 0.015 0.000 0.989 46 S CA 0.778 58.987 58.200 0.016 0.000 0.951 46 S CB -0.279 62.933 63.200 0.019 0.000 0.759 46 S HN 0.549 nan 8.310 nan 0.000 0.523 47 N N 0.011 118.722 118.700 0.018 0.000 2.291 47 N HA 0.411 5.151 4.740 -0.000 0.000 0.244 47 N C 1.155 176.675 175.510 0.017 0.000 1.216 47 N CA 0.302 53.362 53.050 0.016 0.000 0.879 47 N CB 0.416 38.914 38.487 0.018 0.000 1.167 47 N HN 0.232 nan 8.380 nan 0.000 0.515 48 A N 0.313 123.143 122.820 0.015 0.000 1.873 48 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 48 A C 2.218 179.809 177.584 0.013 0.000 1.193 48 A CA 1.920 53.966 52.037 0.015 0.000 0.629 48 A CB -0.754 18.246 19.000 0.000 0.000 0.826 48 A HN 0.275 nan 8.150 nan 0.000 0.447 49 S N -0.630 115.075 115.700 0.009 0.000 2.359 49 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 49 S C 2.064 176.669 174.600 0.008 0.000 1.035 49 S CA 1.922 60.127 58.200 0.009 0.000 1.018 49 S CB -0.654 62.550 63.200 0.008 0.000 0.876 49 S HN 0.728 nan 8.310 nan 0.000 0.448 50 T N 2.309 116.866 114.554 0.006 0.000 2.777 50 T HA 0.047 4.397 4.350 -0.000 0.000 0.266 50 T C 1.767 176.464 174.700 -0.005 0.000 1.040 50 T CA 1.048 63.149 62.100 0.001 0.000 1.141 50 T CB -0.385 68.484 68.868 0.001 0.000 0.868 50 T HN 0.281 nan 8.240 nan 0.000 0.444 51 I N 0.740 121.311 120.570 0.000 0.000 2.179 51 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 51 I C 2.459 178.571 176.117 -0.009 0.000 1.088 51 I CA 0.989 62.286 61.300 -0.004 0.000 1.357 51 I CB -0.386 37.625 38.000 0.018 0.000 1.051 51 I HN 0.083 nan 8.210 nan 0.000 0.409 52 V N -0.444 119.472 119.914 0.003 0.000 2.307 52 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 52 V C 2.510 178.592 176.094 -0.020 0.000 1.045 52 V CA 1.963 64.263 62.300 -0.001 0.000 1.024 52 V CB -0.599 31.233 31.823 0.015 0.000 0.651 52 V HN 0.354 nan 8.190 nan 0.000 0.449 53 S N 0.663 116.358 115.700 -0.008 0.000 2.392 53 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 53 S C 1.915 176.497 174.600 -0.031 0.000 1.041 53 S CA 2.162 60.358 58.200 -0.007 0.000 1.100 53 S CB -0.523 62.679 63.200 0.003 0.000 1.029 53 S HN 0.656 nan 8.310 nan 0.000 0.424 54 N N 1.579 120.259 118.700 -0.033 0.000 2.223 54 N HA -0.015 4.725 4.740 -0.000 0.000 0.185 54 N C 1.682 177.143 175.510 -0.082 0.000 1.016 54 N CA 1.204 54.227 53.050 -0.046 0.000 0.863 54 N CB -0.704 37.761 38.487 -0.037 0.000 0.983 54 N HN 0.434 nan 8.380 nan 0.000 0.429 55 A N 0.933 123.698 122.820 -0.092 0.000 1.898 55 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 55 A C 2.377 179.828 177.584 -0.222 0.000 1.181 55 A CA 1.798 53.759 52.037 -0.127 0.000 0.620 55 A CB -0.844 18.096 19.000 -0.099 0.000 0.819 55 A HN 0.303 nan 8.150 nan 0.000 0.442 56 A N -0.358 122.311 122.820 -0.252 0.000 1.858 56 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 56 A C 2.261 179.451 177.584 -0.657 0.000 1.190 56 A CA 1.753 53.475 52.037 -0.526 0.000 0.617 56 A CB -0.579 18.255 19.000 -0.276 0.000 0.827 56 A HN 0.518 nan 8.150 nan 0.000 0.443 57 R N -0.230 120.125 120.500 -0.242 0.000 2.103 57 R HA -0.147 4.193 4.340 -0.000 0.000 0.242 57 R C 2.416 178.649 176.300 -0.111 0.000 1.142 57 R CA 1.952 58.004 56.100 -0.080 0.000 0.960 57 R CB -0.309 29.985 30.300 -0.009 0.000 0.858 57 R HN 0.538 nan 8.270 nan 0.000 0.439 58 S N 0.849 116.462 115.700 -0.145 0.000 2.368 58 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 58 S C 1.704 176.225 174.600 -0.132 0.000 1.029 58 S CA 1.019 59.156 58.200 -0.106 0.000 0.988 58 S CB -0.291 62.852 63.200 -0.096 0.000 0.838 58 S HN 0.257 nan 8.310 nan 0.000 0.462 59 L N 1.346 122.410 121.223 -0.264 0.000 1.989 59 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 59 L C 1.738 178.552 176.870 -0.093 0.000 1.071 59 L CA 1.907 56.599 54.840 -0.247 0.000 0.749 59 L CB -0.939 40.869 42.059 -0.418 0.000 0.890 59 L HN 0.194 nan 8.230 nan 0.000 0.431 60 F N -0.008 119.941 119.950 -0.002 0.000 2.365 60 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 60 F C 2.494 178.294 175.800 -0.000 0.000 1.090 60 F CA 0.597 58.598 58.000 0.001 0.000 1.408 60 F CB -1.773 37.231 39.000 0.007 0.000 1.060 60 F HN 0.223 nan 8.300 nan 0.000 0.534 61 A N 0.017 122.917 122.820 0.133 0.000 1.929 61 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 61 A C 2.105 179.720 177.584 0.051 0.000 1.176 61 A CA 1.277 53.361 52.037 0.077 0.000 0.628 61 A CB -0.552 18.471 19.000 0.038 0.000 0.816 61 A HN 0.397 nan 8.150 nan 0.000 0.444 62 E N -0.405 119.815 120.200 0.034 0.000 2.299 62 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 62 E C 0.053 176.674 176.600 0.035 0.000 0.998 62 E CA 0.483 56.895 56.400 0.021 0.000 0.851 62 E CB 0.083 29.783 29.700 -0.000 0.000 0.795 62 E HN 0.660 nan 8.360 nan 0.000 0.492 63 Q N 0.665 120.504 119.800 0.065 0.000 3.122 63 Q HA 0.141 4.481 4.340 -0.000 0.000 0.282 63 Q C -2.159 173.900 176.000 0.099 0.000 0.947 63 Q CA -1.397 54.449 55.803 0.072 0.000 0.812 63 Q CB 1.320 30.103 28.738 0.076 0.000 1.333 63 Q HN 0.063 nan 8.270 nan 0.000 0.430 64 P HA -0.203 nan 4.420 nan 0.000 0.222 64 P C 1.071 178.381 177.300 0.017 0.000 1.147 64 P CA 1.061 64.191 63.100 0.050 0.000 0.790 64 P CB 0.551 32.269 31.700 0.029 0.000 0.780 65 Q N -0.336 119.473 119.800 0.015 0.000 2.224 65 Q HA -0.049 4.291 4.340 -0.000 0.000 0.203 65 Q C 2.255 178.250 176.000 -0.009 0.000 0.970 65 Q CA 0.944 56.743 55.803 -0.007 0.000 0.865 65 Q CB -0.745 27.991 28.738 -0.003 0.000 0.922 65 Q HN 0.222 nan 8.270 nan 0.000 0.445 66 L N 0.134 121.369 121.223 0.020 0.000 2.083 66 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 66 L C 2.049 178.881 176.870 -0.062 0.000 1.083 66 L CA 1.151 56.000 54.840 0.014 0.000 0.752 66 L CB -0.471 41.654 42.059 0.111 0.000 0.899 66 L HN 0.422 nan 8.230 nan 0.000 0.433 67 I N -3.436 117.067 120.570 -0.110 0.000 3.860 67 I HA 0.296 4.466 4.170 -0.000 0.000 0.319 67 I C 1.130 177.216 176.117 -0.052 0.000 1.279 67 I CA -0.390 60.821 61.300 -0.147 0.000 1.220 67 I CB -0.188 37.644 38.000 -0.280 0.000 1.027 67 I HN -0.039 nan 8.210 nan 0.000 0.428 68 A N 2.361 125.132 122.820 -0.083 0.000 2.351 68 A HA 0.498 4.818 4.320 -0.000 0.000 0.257 68 A C -2.314 175.073 177.584 -0.328 0.000 1.087 68 A CA -1.183 50.761 52.037 -0.154 0.000 0.798 68 A CB -0.606 18.325 19.000 -0.115 0.000 1.033 68 A HN 0.091 nan 8.150 nan 0.000 0.488 69 P HA 0.150 nan 4.420 nan 0.000 0.261 69 P C 1.036 178.041 177.300 -0.492 0.000 1.173 69 P CA 2.231 64.671 63.100 -1.101 0.000 0.760 69 P CB 0.387 31.628 31.700 -0.765 0.000 0.783 70 G N 1.856 110.466 108.800 -0.318 0.000 2.195 70 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.246 70 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.246 70 G C 0.646 175.537 174.900 -0.015 0.000 0.984 70 G CA -0.141 44.914 45.100 -0.075 0.000 0.633 70 G HN 0.882 nan 8.290 nan 0.000 0.525 74 Y N 2.509 122.741 120.300 -0.115 0.000 2.299 74 Y HA 0.501 5.051 4.550 -0.000 0.000 0.326 74 Y C 0.611 176.469 175.900 -0.070 0.000 1.164 74 Y CA 1.041 59.080 58.100 -0.102 0.000 1.234 74 Y CB 0.766 39.180 38.460 -0.077 0.000 1.219 74 Y HN 1.368 nan 8.280 nan 0.000 0.497 75 T N 1.116 115.157 114.554 -0.856 0.000 0.541 75 T HA -0.157 4.193 4.350 -0.000 0.000 0.774 75 T C 0.415 174.930 174.700 -0.308 0.000 0.992 75 T CA -0.051 61.644 62.100 -0.676 0.000 4.077 75 T CB -1.631 66.930 68.868 -0.511 0.000 2.303 75 T HN 0.758 nan 8.240 nan 0.000 0.398 76 S N 1.245 116.812 115.700 -0.221 0.000 2.365 76 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 76 S C 2.033 176.579 174.600 -0.090 0.000 1.039 76 S CA 1.542 59.667 58.200 -0.125 0.000 1.033 76 S CB -0.477 62.668 63.200 -0.092 0.000 0.887 76 S HN 0.800 nan 8.310 nan 0.000 0.447 77 R N 1.100 121.546 120.500 -0.089 0.000 2.094 77 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 77 R C 2.451 178.727 176.300 -0.040 0.000 1.137 77 R CA 1.473 57.541 56.100 -0.054 0.000 0.943 77 R CB -0.163 30.107 30.300 -0.052 0.000 0.850 77 R HN 0.319 nan 8.270 nan 0.000 0.433 78 R N -0.301 120.163 120.500 -0.060 0.000 2.115 78 R HA -0.120 4.220 4.340 -0.000 0.000 0.226 78 R C 2.260 178.547 176.300 -0.022 0.000 1.100 78 R CA 1.401 57.481 56.100 -0.032 0.000 0.980 78 R CB -0.306 29.970 30.300 -0.039 0.000 0.875 78 R HN 0.254 nan 8.270 nan 0.000 0.445 79 M N 0.821 120.388 119.600 -0.055 0.000 2.132 79 M HA -0.008 4.472 4.480 -0.000 0.000 0.263 79 M C 2.082 178.396 176.300 0.023 0.000 1.065 79 M CA 1.641 56.918 55.300 -0.038 0.000 1.122 79 M CB -0.304 32.242 32.600 -0.090 0.000 1.365 79 M HN 0.065 nan 8.290 nan 0.000 0.411 80 A N 0.003 122.827 122.820 0.007 0.000 1.902 80 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 80 A C 2.409 180.017 177.584 0.040 0.000 1.181 80 A CA 2.067 54.118 52.037 0.023 0.000 0.623 80 A CB -1.497 17.506 19.000 0.006 0.000 0.818 80 A HN 0.667 nan 8.150 nan 0.000 0.443 81 A N -1.114 121.728 122.820 0.036 0.000 1.933 81 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 81 A C 2.402 180.034 177.584 0.080 0.000 1.175 81 A CA 1.727 53.797 52.037 0.054 0.000 0.628 81 A CB -1.411 17.620 19.000 0.051 0.000 0.814 81 A HN 0.795 nan 8.150 nan 0.000 0.444 82 C N -0.387 118.964 119.300 0.086 0.000 2.436 82 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 82 C C 2.628 177.692 174.990 0.122 0.000 1.241 82 C CA 1.217 60.305 59.018 0.117 0.000 1.721 82 C CB -1.569 26.266 27.740 0.158 0.000 2.043 82 C HN 0.590 nan 8.230 nan 0.000 0.472 83 L N 0.533 121.830 121.223 0.123 0.000 2.083 83 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 83 L C 3.020 179.934 176.870 0.075 0.000 1.083 83 L CA 1.744 56.644 54.840 0.101 0.000 0.752 83 L CB -0.889 41.227 42.059 0.095 0.000 0.899 83 L HN 0.410 nan 8.230 nan 0.000 0.433 84 R N 0.436 120.978 120.500 0.071 0.000 2.073 84 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 84 R C 1.841 178.186 176.300 0.075 0.000 1.134 84 R CA 2.092 58.230 56.100 0.063 0.000 0.952 84 R CB -0.201 30.134 30.300 0.058 0.000 0.850 84 R HN 0.301 nan 8.270 nan 0.000 0.433 85 D N 0.217 120.675 120.400 0.097 0.000 2.123 85 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 85 D C 2.005 178.369 176.300 0.106 0.000 0.992 85 D CA 1.345 55.418 54.000 0.121 0.000 0.833 85 D CB -0.131 40.776 40.800 0.178 0.000 0.954 85 D HN 0.242 nan 8.370 nan 0.000 0.455 86 M N 0.137 119.791 119.600 0.090 0.000 2.080 86 M HA -0.166 4.314 4.480 -0.000 0.000 0.260 86 M C 2.233 178.574 176.300 0.068 0.000 1.068 86 M CA 1.260 56.605 55.300 0.075 0.000 1.109 86 M CB -0.712 31.918 32.600 0.050 0.000 1.342 86 M HN 0.123 nan 8.290 nan 0.000 0.405 87 E N 0.805 121.037 120.200 0.053 0.000 2.106 87 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 87 E C 1.961 178.570 176.600 0.015 0.000 0.984 87 E CA 0.856 57.273 56.400 0.028 0.000 0.806 87 E CB 0.008 29.720 29.700 0.019 0.000 0.750 87 E HN 0.453 nan 8.360 nan 0.000 0.458 88 I N 0.990 121.591 120.570 0.051 0.000 2.142 88 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 88 I C 2.378 178.573 176.117 0.131 0.000 1.078 88 I CA 1.086 62.444 61.300 0.096 0.000 1.343 88 I CB -0.175 37.906 38.000 0.135 0.000 1.046 88 I HN 0.213 nan 8.210 nan 0.000 0.405 89 I N 0.014 120.645 120.570 0.102 0.000 2.194 89 I HA -0.325 3.845 4.170 -0.000 0.000 0.246 89 I C 2.523 178.649 176.117 0.016 0.000 1.093 89 I CA 1.311 62.658 61.300 0.079 0.000 1.355 89 I CB -0.425 37.628 38.000 0.089 0.000 1.046 89 I HN 0.285 nan 8.210 nan 0.000 0.413 90 L N 1.130 122.363 121.223 0.016 0.000 2.056 90 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 90 L C 2.680 179.457 176.870 -0.154 0.000 1.078 90 L CA 1.734 56.562 54.840 -0.020 0.000 0.749 90 L CB -0.708 41.382 42.059 0.051 0.000 0.901 90 L HN 0.087 nan 8.230 nan 0.000 0.433 91 R N -1.940 118.426 120.500 -0.222 0.000 2.083 91 R HA -0.236 4.104 4.340 -0.000 0.000 0.237 91 R C 2.289 178.066 176.300 -0.873 0.000 1.137 91 R CA 2.066 57.855 56.100 -0.520 0.000 0.951 91 R CB -0.557 29.412 30.300 -0.551 0.000 0.851 91 R HN 0.405 nan 8.270 nan 0.000 0.434 92 Y N -0.338 119.642 120.300 -0.535 0.000 2.293 92 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 92 Y C 2.240 177.952 175.900 -0.314 0.000 1.137 92 Y CA 1.109 58.950 58.100 -0.432 0.000 1.202 92 Y CB -0.068 38.274 38.460 -0.196 0.000 0.990 92 Y HN -0.092 nan 8.280 nan 0.000 0.537 93 V N -0.216 119.576 119.914 -0.203 0.000 2.407 93 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 93 V C 2.397 178.351 176.094 -0.233 0.000 1.055 93 V CA 2.428 64.546 62.300 -0.303 0.000 1.049 93 V CB -1.079 30.387 31.823 -0.595 0.000 0.662 93 V HN 0.642 nan 8.190 nan 0.000 0.455 94 T N -2.957 111.475 114.554 -0.205 0.000 2.904 94 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 94 T C 1.889 176.612 174.700 0.039 0.000 1.059 94 T CA 1.225 63.280 62.100 -0.076 0.000 1.137 94 T CB -0.488 68.329 68.868 -0.085 0.000 0.879 94 T HN 0.362 nan 8.240 nan 0.000 0.467 95 Y N 2.399 122.627 120.300 -0.119 0.000 2.128 95 Y HA 0.131 4.681 4.550 -0.000 0.000 0.284 95 Y C 3.131 179.012 175.900 -0.032 0.000 1.154 95 Y CA 0.114 58.159 58.100 -0.092 0.000 1.149 95 Y CB -1.476 36.899 38.460 -0.142 0.000 0.976 95 Y HN 0.362 nan 8.280 nan 0.000 0.505 96 A N -0.522 122.292 122.820 -0.009 0.000 1.940 96 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 96 A C 2.534 179.980 177.584 -0.231 0.000 1.176 96 A CA 1.970 53.826 52.037 -0.303 0.000 0.631 96 A CB -1.101 17.384 19.000 -0.859 0.000 0.814 96 A HN 0.247 nan 8.150 nan 0.000 0.446 97 V N -1.444 118.445 119.914 -0.040 0.000 2.323 97 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 97 V C 2.240 178.444 176.094 0.183 0.000 1.041 97 V CA 1.899 64.310 62.300 0.186 0.000 1.025 97 V CB -0.949 31.001 31.823 0.212 0.000 0.656 97 V HN 0.637 nan 8.190 nan 0.000 0.451 98 F N 1.657 121.635 119.950 0.047 0.000 2.095 98 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 98 F C 2.249 178.072 175.800 0.038 0.000 1.104 98 F CA 1.766 59.796 58.000 0.050 0.000 1.232 98 F CB -0.386 38.648 39.000 0.057 0.000 0.987 98 F HN 0.074 nan 8.300 nan 0.000 0.475 99 A N -0.324 122.610 122.820 0.190 0.000 1.968 99 A HA 0.236 4.556 4.320 -0.000 0.000 0.217 99 A C 1.983 179.554 177.584 -0.021 0.000 1.169 99 A CA 1.144 53.221 52.037 0.067 0.000 0.638 99 A CB -1.387 17.691 19.000 0.129 0.000 0.812 99 A HN 1.120 nan 8.150 nan 0.000 0.446 100 G N -1.240 107.569 108.800 0.015 0.000 2.136 100 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.242 100 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.242 100 G C -0.202 174.735 174.900 0.061 0.000 0.989 100 G CA 0.600 45.715 45.100 0.024 0.000 0.682 100 G HN 0.818 nan 8.290 nan 0.000 0.522 101 D N -1.875 118.560 120.400 0.057 0.000 2.859 101 D HA 0.703 5.343 4.640 -0.000 0.000 0.223 101 D C 0.830 177.127 176.300 -0.005 0.000 1.218 101 D CA 0.359 54.405 54.000 0.077 0.000 0.850 101 D CB 0.923 41.779 40.800 0.094 0.000 1.656 101 D HN 0.475 nan 8.370 nan 0.000 0.484 102 A N 1.535 124.387 122.820 0.055 0.000 2.208 102 A HA 0.043 4.363 4.320 -0.000 0.000 0.209 102 A C 1.913 179.509 177.584 0.020 0.000 1.161 102 A CA 1.163 53.188 52.037 -0.019 0.000 0.782 102 A CB -0.599 18.491 19.000 0.149 0.000 0.816 102 A HN 0.561 nan 8.150 nan 0.000 0.477 103 S N -0.086 115.662 115.700 0.080 0.000 2.365 103 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 103 S C 1.791 176.418 174.600 0.045 0.000 1.039 103 S CA 1.521 59.777 58.200 0.093 0.000 1.033 103 S CB -1.202 62.110 63.200 0.187 0.000 0.887 103 S HN 0.561 nan 8.310 nan 0.000 0.447 104 V N 1.254 121.200 119.914 0.054 0.000 2.407 104 V HA -0.077 4.043 4.120 -0.000 0.000 0.248 104 V C 2.290 178.453 176.094 0.115 0.000 1.055 104 V CA 1.907 64.266 62.300 0.098 0.000 1.049 104 V CB -0.501 31.416 31.823 0.157 0.000 0.662 104 V HN 0.535 nan 8.190 nan 0.000 0.455 105 L N 0.332 121.591 121.223 0.060 0.000 2.005 105 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 105 L C 2.524 179.349 176.870 -0.075 0.000 1.072 105 L CA 2.080 56.920 54.840 -0.001 0.000 0.744 105 L CB -1.025 41.000 42.059 -0.057 0.000 0.895 105 L HN 0.355 nan 8.230 nan 0.000 0.433 106 E N 0.005 120.184 120.200 -0.034 0.000 2.017 106 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 106 E C 1.896 178.461 176.600 -0.059 0.000 0.997 106 E CA 1.686 58.067 56.400 -0.032 0.000 0.804 106 E CB -0.476 29.229 29.700 0.009 0.000 0.757 106 E HN 0.554 nan 8.360 nan 0.000 0.448 107 D N 0.420 120.795 120.400 -0.042 0.000 2.078 107 D HA -0.126 4.514 4.640 -0.000 0.000 0.193 107 D C 2.042 178.285 176.300 -0.095 0.000 0.990 107 D CA 1.193 55.161 54.000 -0.053 0.000 0.827 107 D CB -0.180 40.598 40.800 -0.037 0.000 0.975 107 D HN 0.117 nan 8.370 nan 0.000 0.451 108 R N -0.390 120.037 120.500 -0.122 0.000 2.200 108 R HA 0.128 4.468 4.340 -0.000 0.000 0.208 108 R C 2.033 178.061 176.300 -0.453 0.000 1.033 108 R CA 0.288 56.267 56.100 -0.202 0.000 1.000 108 R CB -0.571 29.697 30.300 -0.054 0.000 0.906 108 R HN 0.289 nan 8.270 nan 0.000 0.462 109 C N 0.110 119.089 119.300 -0.534 0.000 2.370 109 C HA 0.278 4.738 4.460 -0.000 0.000 0.348 109 C C 2.376 177.194 174.990 -0.287 0.000 1.477 109 C CA -0.224 58.448 59.018 -0.576 0.000 2.302 109 C CB -0.564 26.704 27.740 -0.786 0.000 2.220 109 C HN 0.325 nan 8.230 nan 0.000 0.625 110 L N 1.567 122.673 121.223 -0.196 0.000 2.291 110 L HA 0.035 4.375 4.340 -0.000 0.000 0.214 110 L C 0.587 177.394 176.870 -0.106 0.000 1.120 110 L CA 0.546 55.316 54.840 -0.116 0.000 0.799 110 L CB -1.048 40.974 42.059 -0.061 0.000 0.925 110 L HN 0.411 nan 8.230 nan 0.000 0.446 111 N N 0.996 119.630 118.700 -0.110 0.000 2.417 111 N HA 0.121 4.861 4.740 -0.000 0.000 0.272 111 N C 1.080 176.532 175.510 -0.097 0.000 1.304 111 N CA 1.234 54.232 53.050 -0.086 0.000 0.906 111 N CB 0.470 38.910 38.487 -0.079 0.000 1.135 111 N HN 0.339 nan 8.380 nan 0.000 0.483 112 G N 2.686 111.438 108.800 -0.080 0.000 2.234 112 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 112 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 112 G C 0.903 175.724 174.900 -0.132 0.000 0.987 112 G CA 0.426 45.474 45.100 -0.087 0.000 0.625 112 G HN 0.559 nan 8.290 nan 0.000 0.532 113 L N 1.148 122.269 121.223 -0.171 0.000 2.051 113 L HA 0.002 4.342 4.340 -0.000 0.000 0.214 113 L C 2.705 179.396 176.870 -0.298 0.000 1.076 113 L CA 3.232 57.892 54.840 -0.300 0.000 0.758 113 L CB -0.636 41.272 42.059 -0.252 0.000 0.890 113 L HN 0.505 nan 8.230 nan 0.000 0.433 114 R N -0.595 119.844 120.500 -0.102 0.000 2.083 114 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 114 R C 2.079 178.387 176.300 0.012 0.000 1.137 114 R CA 1.724 57.830 56.100 0.010 0.000 0.951 114 R CB -0.191 30.128 30.300 0.032 0.000 0.851 114 R HN 0.581 nan 8.270 nan 0.000 0.434 115 E N -0.452 119.731 120.200 -0.027 0.000 2.106 115 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 115 E C 1.857 178.446 176.600 -0.019 0.000 0.984 115 E CA 1.413 57.806 56.400 -0.011 0.000 0.806 115 E CB -0.692 28.996 29.700 -0.021 0.000 0.750 115 E HN 0.259 nan 8.360 nan 0.000 0.458 116 T N 1.070 115.569 114.554 -0.091 0.000 2.684 116 T HA -0.147 4.202 4.350 -0.000 0.000 0.267 116 T C 1.565 176.265 174.700 -0.001 0.000 1.036 116 T CA 1.440 63.477 62.100 -0.106 0.000 1.148 116 T CB -0.345 68.376 68.868 -0.244 0.000 0.863 116 T HN 0.153 nan 8.240 nan 0.000 0.436 117 Y N 1.210 121.514 120.300 0.007 0.000 2.200 117 Y HA 0.090 4.641 4.550 -0.000 0.000 0.290 117 Y C 2.270 178.178 175.900 0.013 0.000 1.137 117 Y CA -0.068 58.039 58.100 0.012 0.000 1.163 117 Y CB -0.957 37.512 38.460 0.015 0.000 0.988 117 Y HN 0.172 nan 8.280 nan 0.000 0.518 118 L N -0.937 120.390 121.223 0.173 0.000 2.042 118 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 118 L C 2.592 179.507 176.870 0.074 0.000 1.076 118 L CA 1.368 56.267 54.840 0.100 0.000 0.749 118 L CB -0.924 41.175 42.059 0.068 0.000 0.893 118 L HN 0.192 nan 8.230 nan 0.000 0.432 119 A N -0.177 122.682 122.820 0.065 0.000 1.930 119 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 119 A C 2.218 179.836 177.584 0.056 0.000 1.175 119 A CA 1.160 53.225 52.037 0.047 0.000 0.627 119 A CB -0.469 18.548 19.000 0.029 0.000 0.815 119 A HN 0.365 nan 8.150 nan 0.000 0.443 120 L N -1.691 119.584 121.223 0.086 0.000 2.179 120 L HA 0.122 4.462 4.340 -0.000 0.000 0.208 120 L C 1.776 178.690 176.870 0.075 0.000 1.096 120 L CA 0.816 55.710 54.840 0.089 0.000 0.779 120 L CB -0.208 41.936 42.059 0.142 0.000 0.922 120 L HN 0.598 nan 8.230 nan 0.000 0.443 121 G N -0.171 108.675 108.800 0.078 0.000 2.131 121 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.223 121 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.223 121 G C 0.211 175.130 174.900 0.032 0.000 0.990 121 G CA 0.045 45.174 45.100 0.049 0.000 0.671 121 G HN 0.215 nan 8.290 nan 0.000 0.521 122 T N 2.860 117.436 114.554 0.037 0.000 2.780 122 T HA 0.503 4.853 4.350 -0.000 0.000 0.294 122 T C -2.108 172.517 174.700 -0.125 0.000 0.949 122 T CA -0.649 61.406 62.100 -0.076 0.000 1.074 122 T CB 1.656 70.403 68.868 -0.200 0.000 0.910 122 T HN 0.126 nan 8.240 nan 0.000 0.501 123 P HA 0.183 nan 4.420 nan 0.000 0.269 123 P C 1.095 178.311 177.300 -0.141 0.000 1.252 123 P CA -0.136 62.913 63.100 -0.086 0.000 0.780 123 P CB 0.413 32.083 31.700 -0.049 0.000 0.829 124 G N 3.128 111.881 108.800 -0.079 0.000 2.418 124 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 124 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 124 G C 1.520 176.406 174.900 -0.022 0.000 1.158 124 G CA 0.852 45.926 45.100 -0.043 0.000 0.771 124 G HN 0.511 nan 8.290 nan 0.000 0.545 125 S N 0.621 116.316 115.700 -0.009 0.000 2.400 125 S HA -0.097 4.373 4.470 -0.000 0.000 0.232 125 S C 2.398 176.991 174.600 -0.012 0.000 1.025 125 S CA 1.680 59.880 58.200 -0.000 0.000 0.993 125 S CB -0.361 62.841 63.200 0.003 0.000 0.808 125 S HN 0.220 nan 8.310 nan 0.000 0.478 126 S N 1.208 116.890 115.700 -0.029 0.000 2.383 126 S HA 0.021 4.491 4.470 -0.000 0.000 0.227 126 S C 1.960 176.537 174.600 -0.038 0.000 1.026 126 S CA 1.068 59.252 58.200 -0.026 0.000 0.981 126 S CB -0.474 62.714 63.200 -0.020 0.000 0.818 126 S HN 0.445 nan 8.310 nan 0.000 0.472 127 V N 2.107 121.978 119.914 -0.071 0.000 2.343 127 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 127 V C 2.643 178.740 176.094 0.004 0.000 1.051 127 V CA 1.667 63.933 62.300 -0.056 0.000 1.036 127 V CB -1.235 30.522 31.823 -0.110 0.000 0.654 127 V HN 0.526 nan 8.190 nan 0.000 0.451 128 A N -0.142 122.687 122.820 0.015 0.000 1.908 128 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 128 A C 2.416 180.011 177.584 0.018 0.000 1.181 128 A CA 2.185 54.243 52.037 0.036 0.000 0.627 128 A CB -0.738 18.284 19.000 0.035 0.000 0.818 128 A HN 0.338 nan 8.150 nan 0.000 0.445 129 V N -0.147 119.765 119.914 -0.003 0.000 2.295 129 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 129 V C 2.823 178.896 176.094 -0.035 0.000 1.049 129 V CA 2.040 64.328 62.300 -0.019 0.000 1.024 129 V CB -1.429 30.378 31.823 -0.026 0.000 0.648 129 V HN 0.627 nan 8.190 nan 0.000 0.447 130 G N -0.304 108.472 108.800 -0.040 0.000 2.418 130 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 130 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 130 G C 1.660 176.547 174.900 -0.021 0.000 1.158 130 G CA 1.239 46.304 45.100 -0.058 0.000 0.771 130 G HN 0.396 nan 8.290 nan 0.000 0.545 131 V N 1.566 121.499 119.914 0.031 0.000 2.343 131 V HA -0.074 4.046 4.120 -0.000 0.000 0.247 131 V C 3.130 179.241 176.094 0.029 0.000 1.051 131 V CA 1.927 64.287 62.300 0.101 0.000 1.036 131 V CB -1.066 30.855 31.823 0.162 0.000 0.654 131 V HN 0.438 nan 8.190 nan 0.000 0.451 132 G N -0.231 108.565 108.800 -0.008 0.000 2.418 132 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 132 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 132 G C 1.678 176.500 174.900 -0.130 0.000 1.158 132 G CA 0.882 45.945 45.100 -0.062 0.000 0.771 132 G HN 0.477 nan 8.290 nan 0.000 0.545 133 K N -0.420 119.916 120.400 -0.107 0.000 2.097 133 K HA 0.111 4.431 4.320 -0.000 0.000 0.205 133 K C 2.626 179.128 176.600 -0.163 0.000 1.050 133 K CA 0.994 57.209 56.287 -0.121 0.000 0.938 133 K CB -0.200 32.238 32.500 -0.103 0.000 0.718 133 K HN 0.261 nan 8.250 nan 0.000 0.442 134 M N 0.667 120.169 119.600 -0.164 0.000 2.213 134 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 134 M C 2.270 178.267 176.300 -0.505 0.000 1.062 134 M CA 1.409 56.596 55.300 -0.188 0.000 1.105 134 M CB -0.156 32.439 32.600 -0.009 0.000 1.385 134 M HN 0.085 nan 8.290 nan 0.000 0.417 135 K N 0.886 120.828 120.400 -0.764 0.000 1.984 135 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 135 K C 1.654 177.942 176.600 -0.520 0.000 1.046 135 K CA 1.683 57.291 56.287 -1.133 0.000 0.934 135 K CB -0.003 32.042 32.500 -0.759 0.000 0.717 135 K HN 0.234 nan 8.250 nan 0.000 0.438 136 E N -0.015 120.002 120.200 -0.304 0.000 2.070 136 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 136 E C 1.889 178.397 176.600 -0.152 0.000 1.004 136 E CA 1.601 57.894 56.400 -0.178 0.000 0.805 136 E CB -0.165 29.460 29.700 -0.125 0.000 0.744 136 E HN 0.476 nan 8.360 nan 0.000 0.451 137 A N 0.921 123.645 122.820 -0.161 0.000 1.898 137 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 137 A C 2.337 179.868 177.584 -0.087 0.000 1.181 137 A CA 1.607 53.580 52.037 -0.107 0.000 0.620 137 A CB -0.657 18.289 19.000 -0.091 0.000 0.819 137 A HN 0.310 nan 8.150 nan 0.000 0.442 138 A N -0.074 122.670 122.820 -0.128 0.000 1.877 138 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 138 A C 2.152 179.731 177.584 -0.009 0.000 1.186 138 A CA 1.474 53.492 52.037 -0.031 0.000 0.620 138 A CB -0.669 18.355 19.000 0.039 0.000 0.822 138 A HN 0.464 nan 8.150 nan 0.000 0.443 139 L N -0.727 120.464 121.223 -0.054 0.000 2.079 139 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 139 L C 3.076 179.938 176.870 -0.014 0.000 1.081 139 L CA 1.042 55.871 54.840 -0.017 0.000 0.752 139 L CB -0.609 41.425 42.059 -0.041 0.000 0.896 139 L HN 0.456 nan 8.230 nan 0.000 0.433 140 A N 0.344 123.145 122.820 -0.030 0.000 1.902 140 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 140 A C 2.209 179.789 177.584 -0.007 0.000 1.181 140 A CA 1.519 53.543 52.037 -0.021 0.000 0.623 140 A CB -0.587 18.396 19.000 -0.030 0.000 0.818 140 A HN 0.358 nan 8.150 nan 0.000 0.443 141 I N -0.562 120.007 120.570 -0.002 0.000 2.252 141 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 141 I C 2.297 178.427 176.117 0.021 0.000 1.102 141 I CA 0.897 62.203 61.300 0.011 0.000 1.385 141 I CB -0.239 37.771 38.000 0.017 0.000 1.064 141 I HN 0.142 nan 8.210 nan 0.000 0.414 142 V N 1.095 121.027 119.914 0.030 0.000 2.343 142 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 142 V C 1.574 177.684 176.094 0.027 0.000 1.051 142 V CA 2.230 64.553 62.300 0.039 0.000 1.036 142 V CB -0.928 30.928 31.823 0.055 0.000 0.654 142 V HN 0.492 nan 8.190 nan 0.000 0.451 143 N N -0.324 118.386 118.700 0.018 0.000 2.461 143 N HA -0.029 4.710 4.740 -0.000 0.000 0.188 143 N C 0.380 175.895 175.510 0.009 0.000 1.134 143 N CA -0.060 52.997 53.050 0.012 0.000 0.878 143 N CB -0.011 38.480 38.487 0.005 0.000 0.972 143 N HN 0.397 nan 8.380 nan 0.000 0.456 144 D N 1.356 121.762 120.400 0.009 0.000 2.434 144 D HA -0.011 4.629 4.640 -0.000 0.000 0.252 144 D C -1.471 174.834 176.300 0.009 0.000 1.185 144 D CA -1.691 52.313 54.000 0.007 0.000 0.886 144 D CB 1.023 41.828 40.800 0.008 0.000 1.148 144 D HN 0.142 nan 8.370 nan 0.000 0.483 145 P HA 0.142 nan 4.420 nan 0.000 0.245 145 P C -0.199 177.106 177.300 0.008 0.000 1.206 145 P CA -0.123 62.982 63.100 0.007 0.000 0.781 145 P CB 0.210 31.913 31.700 0.005 0.000 0.994 146 A N 0.506 123.330 122.820 0.007 0.000 2.425 146 A HA 0.499 4.819 4.320 -0.000 0.000 0.249 146 A C 1.415 179.004 177.584 0.009 0.000 1.084 146 A CA 0.399 52.440 52.037 0.007 0.000 0.781 146 A CB -0.968 18.036 19.000 0.006 0.000 1.019 146 A HN 0.280 nan 8.150 nan 0.000 0.490 147 G N 0.425 109.231 108.800 0.009 0.000 2.225 147 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.267 147 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.267 147 G C -0.078 174.829 174.900 0.013 0.000 1.024 147 G CA 0.900 46.006 45.100 0.011 0.000 0.784 147 G HN 1.356 nan 8.290 nan 0.000 0.507 148 I N -0.676 119.901 120.570 0.012 0.000 2.827 148 I HA 0.419 4.589 4.170 -0.000 0.000 0.298 148 I C 0.209 176.334 176.117 0.012 0.000 1.235 148 I CA -0.811 60.497 61.300 0.014 0.000 1.021 148 I CB 1.737 39.746 38.000 0.016 0.000 1.259 148 I HN -0.001 nan 8.210 nan 0.000 0.427 149 T N 7.000 121.561 114.554 0.013 0.000 2.829 149 T HA 0.185 4.535 4.350 -0.000 0.000 0.293 149 T C -2.336 172.371 174.700 0.011 0.000 0.970 149 T CA -0.377 61.730 62.100 0.011 0.000 1.168 149 T CB -0.176 68.699 68.868 0.012 0.000 0.911 149 T HN 0.307 nan 8.240 nan 0.000 0.535 150 P HA 0.424 nan 4.420 nan 0.000 0.264 150 P C 0.214 177.519 177.300 0.008 0.000 1.183 150 P CA 0.131 63.236 63.100 0.008 0.000 0.763 150 P CB 0.461 32.165 31.700 0.006 0.000 0.807 151 G N 0.842 109.647 108.800 0.008 0.000 0.000 151 G HA2 0.370 4.330 3.960 -0.000 0.000 0.000 151 G HA3 0.370 4.330 3.960 -0.000 0.000 0.000 151 G C -2.073 172.831 174.900 0.007 0.000 0.000 151 G CA -0.605 44.499 45.100 0.007 0.000 0.000 151 G HN 0.472 nan 8.290 nan 0.000 0.000 152 D N -0.912 119.491 120.400 0.006 0.000 2.280 152 D HA 0.503 5.143 4.640 -0.000 0.000 0.243 152 D C 0.563 176.867 176.300 0.006 0.000 1.129 152 D CA -0.381 53.622 54.000 0.005 0.000 0.848 152 D CB 1.086 41.888 40.800 0.002 0.000 1.107 152 D HN 0.328 nan 8.370 nan 0.000 0.471 153 C N 2.771 122.076 119.300 0.007 0.000 3.115 153 C HA 0.105 4.565 4.460 -0.000 0.000 0.277 153 C C 2.192 177.186 174.990 0.007 0.000 1.460 153 C CA 0.205 59.229 59.018 0.010 0.000 1.789 153 C CB -1.434 26.316 27.740 0.017 0.000 2.674 153 C HN 0.759 nan 8.230 nan 0.000 0.582 154 S N 1.990 117.691 115.700 0.002 0.000 2.370 154 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 154 S C 2.023 176.618 174.600 -0.007 0.000 1.033 154 S CA 1.583 59.782 58.200 -0.002 0.000 1.011 154 S CB -0.408 62.790 63.200 -0.004 0.000 0.852 154 S HN 0.636 nan 8.310 nan 0.000 0.457 155 A N 1.748 124.563 122.820 -0.009 0.000 1.898 155 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 155 A C 2.244 179.816 177.584 -0.020 0.000 1.181 155 A CA 1.509 53.536 52.037 -0.017 0.000 0.620 155 A CB -0.863 18.127 19.000 -0.016 0.000 0.819 155 A HN 0.502 nan 8.150 nan 0.000 0.442 156 L N -0.128 121.091 121.223 -0.006 0.000 2.017 156 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 156 L C 2.674 179.547 176.870 0.006 0.000 1.073 156 L CA 2.162 57.004 54.840 0.004 0.000 0.745 156 L CB -1.016 41.056 42.059 0.021 0.000 0.894 156 L HN 0.348 nan 8.230 nan 0.000 0.432 157 A N -1.400 121.427 122.820 0.010 0.000 1.883 157 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 157 A C 2.410 179.994 177.584 0.000 0.000 1.186 157 A CA 2.161 54.209 52.037 0.018 0.000 0.624 157 A CB -1.071 17.936 19.000 0.012 0.000 0.822 157 A HN 0.532 nan 8.150 nan 0.000 0.444 158 S N -0.930 114.757 115.700 -0.022 0.000 2.382 158 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 158 S C 1.956 176.499 174.600 -0.095 0.000 1.027 158 S CA 1.403 59.578 58.200 -0.043 0.000 0.991 158 S CB -0.245 62.929 63.200 -0.043 0.000 0.823 158 S HN 0.744 nan 8.310 nan 0.000 0.469 159 E N 0.775 120.898 120.200 -0.128 0.000 2.047 159 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 159 E C 1.960 178.301 176.600 -0.433 0.000 0.987 159 E CA 1.001 57.225 56.400 -0.293 0.000 0.799 159 E CB -0.169 29.406 29.700 -0.208 0.000 0.752 159 E HN 0.459 nan 8.360 nan 0.000 0.449 160 I N 1.212 121.706 120.570 -0.126 0.000 2.163 160 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 160 I C 2.586 178.805 176.117 0.170 0.000 1.085 160 I CA 1.258 62.605 61.300 0.079 0.000 1.347 160 I CB -0.317 37.805 38.000 0.203 0.000 1.044 160 I HN 0.190 nan 8.210 nan 0.000 0.408 161 A N 0.722 123.612 122.820 0.116 0.000 1.908 161 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 161 A C 2.451 180.101 177.584 0.109 0.000 1.181 161 A CA 1.973 54.102 52.037 0.154 0.000 0.627 161 A CB -1.532 17.496 19.000 0.047 0.000 0.818 161 A HN 0.481 nan 8.150 nan 0.000 0.445 162 G N -1.647 107.115 108.800 -0.063 0.000 2.442 162 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 162 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 162 G C 1.417 176.308 174.900 -0.016 0.000 1.141 162 G CA 1.242 46.282 45.100 -0.100 0.000 0.763 162 G HN 0.522 nan 8.290 nan 0.000 0.554 163 Y N -0.118 120.207 120.300 0.043 0.000 2.200 163 Y HA 0.110 4.660 4.550 -0.000 0.000 0.290 163 Y C 2.496 178.365 175.900 -0.051 0.000 1.137 163 Y CA -0.021 58.056 58.100 -0.039 0.000 1.163 163 Y CB -0.984 37.399 38.460 -0.128 0.000 0.988 163 Y HN 0.172 nan 8.280 nan 0.000 0.518 164 F N 0.643 120.697 119.950 0.173 0.000 2.171 164 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 164 F C 2.027 177.871 175.800 0.075 0.000 1.090 164 F CA 1.653 59.715 58.000 0.103 0.000 1.293 164 F CB -0.467 38.572 39.000 0.066 0.000 1.013 164 F HN 0.042 nan 8.300 nan 0.000 0.486 165 D N -0.576 119.968 120.400 0.241 0.000 2.178 165 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 165 D C 2.371 178.739 176.300 0.113 0.000 0.974 165 D CA 0.783 54.869 54.000 0.143 0.000 0.841 165 D CB -0.321 40.536 40.800 0.094 0.000 0.953 165 D HN 0.209 nan 8.370 nan 0.000 0.478 166 R N 0.476 121.047 120.500 0.118 0.000 2.096 166 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 166 R C 2.158 178.507 176.300 0.083 0.000 1.127 166 R CA 1.188 57.346 56.100 0.097 0.000 0.968 166 R CB -0.148 30.224 30.300 0.121 0.000 0.861 166 R HN 0.101 nan 8.270 nan 0.000 0.440 167 A N 0.871 123.746 122.820 0.092 0.000 1.898 167 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 167 A C 2.319 179.960 177.584 0.096 0.000 1.181 167 A CA 1.486 53.570 52.037 0.078 0.000 0.620 167 A CB -0.489 18.555 19.000 0.073 0.000 0.819 167 A HN 0.388 nan 8.150 nan 0.000 0.442 168 A N -0.025 122.864 122.820 0.114 0.000 1.902 168 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 168 A C 2.466 180.097 177.584 0.078 0.000 1.181 168 A CA 2.029 54.126 52.037 0.100 0.000 0.623 168 A CB -0.981 18.078 19.000 0.098 0.000 0.818 168 A HN 1.065 nan 8.150 nan 0.000 0.443 169 A N -0.428 122.434 122.820 0.071 0.000 2.015 169 A HA 0.251 4.571 4.320 -0.000 0.000 0.219 169 A C 2.325 179.941 177.584 0.055 0.000 1.163 169 A CA 1.696 53.767 52.037 0.056 0.000 0.646 169 A CB -0.709 18.321 19.000 0.050 0.000 0.806 169 A HN 1.016 nan 8.150 nan 0.000 0.448 170 A N -0.328 122.527 122.820 0.058 0.000 2.066 170 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 170 A C 2.016 179.639 177.584 0.066 0.000 1.157 170 A CA 1.672 53.738 52.037 0.048 0.000 0.670 170 A CB -0.554 18.465 19.000 0.032 0.000 0.804 170 A HN 1.083 nan 8.150 nan 0.000 0.453 171 V N -2.725 117.249 119.914 0.100 0.000 3.523 171 V HA 0.174 4.294 4.120 -0.000 0.000 0.255 171 V C 1.102 177.271 176.094 0.125 0.000 1.226 171 V CA 0.749 63.147 62.300 0.162 0.000 1.092 171 V CB -0.731 31.244 31.823 0.253 0.000 0.817 171 V HN 0.513 nan 8.190 nan 0.000 0.458 172 S N 0.000 115.749 115.700 0.082 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.234 58.200 0.057 0.000 1.107 172 S CB 0.000 63.226 63.200 0.043 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517