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_J 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 0.000 176.109 176.300 -0.318 0.000 1.140 1 M CA 0.000 55.160 55.300 -0.233 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 2 F N 1.310 121.277 119.950 0.029 0.000 2.507 2 F HA 0.736 5.263 4.527 0.000 0.000 0.327 2 F C 0.026 175.855 175.800 0.048 0.000 1.068 2 F CA 0.131 58.154 58.000 0.039 0.000 0.965 2 F CB 1.527 40.547 39.000 0.033 0.000 1.192 2 F HN 0.792 nan 8.300 nan 0.000 0.476 3 D N 0.282 120.855 120.400 0.288 0.000 2.506 3 D HA 0.534 5.174 4.640 -0.000 0.000 0.254 3 D C 0.751 177.132 176.300 0.135 0.000 1.089 3 D CA -0.600 53.518 54.000 0.196 0.000 1.050 3 D CB 0.660 41.598 40.800 0.230 0.000 1.221 3 D HN 0.511 nan 8.370 nan 0.000 0.589 4 A N -0.580 122.229 122.820 -0.018 0.000 1.948 4 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 4 A C 1.854 179.311 177.584 -0.213 0.000 1.177 4 A CA 1.327 53.247 52.037 -0.195 0.000 0.636 4 A CB -1.134 17.621 19.000 -0.409 0.000 0.815 4 A HN 0.540 nan 8.150 nan 0.000 0.449 5 F N 0.574 120.541 119.950 0.027 0.000 2.074 5 F HA -0.108 4.418 4.527 -0.000 0.000 0.293 5 F C 2.992 178.813 175.800 0.035 0.000 1.116 5 F CA 1.730 59.742 58.000 0.021 0.000 1.212 5 F CB -1.219 37.792 39.000 0.019 0.000 0.998 5 F HN 0.307 nan 8.300 nan 0.000 0.471 6 T N -1.309 113.430 114.554 0.308 0.000 2.881 6 T HA -0.212 4.138 4.350 -0.000 0.000 0.270 6 T C 1.806 176.595 174.700 0.149 0.000 1.068 6 T CA 1.426 63.685 62.100 0.264 0.000 1.131 6 T CB -0.417 68.664 68.868 0.356 0.000 0.871 6 T HN 0.127 nan 8.240 nan 0.000 0.479 7 K N 0.961 121.372 120.400 0.018 0.000 2.057 7 K HA 0.007 4.327 4.320 -0.000 0.000 0.207 7 K C 2.223 178.648 176.600 -0.292 0.000 1.049 7 K CA 1.471 57.526 56.287 -0.387 0.000 0.931 7 K CB -0.857 31.502 32.500 -0.234 0.000 0.714 7 K HN 0.280 nan 8.250 nan 0.000 0.440 8 V N -0.354 119.489 119.914 -0.119 0.000 2.488 8 V HA -0.096 4.024 4.120 -0.000 0.000 0.246 8 V C 1.853 177.920 176.094 -0.046 0.000 1.046 8 V CA 1.413 63.664 62.300 -0.082 0.000 1.053 8 V CB 0.047 31.844 31.823 -0.043 0.000 0.679 8 V HN 0.218 nan 8.190 nan 0.000 0.458 9 V N 0.626 120.542 119.914 0.003 0.000 2.287 9 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 9 V C 2.852 178.953 176.094 0.012 0.000 1.053 9 V CA 2.640 64.959 62.300 0.032 0.000 1.027 9 V CB -0.921 30.950 31.823 0.080 0.000 0.646 9 V HN 0.753 nan 8.190 nan 0.000 0.447 10 S N 0.053 115.745 115.700 -0.014 0.000 2.370 10 S HA -0.291 4.179 4.470 -0.000 0.000 0.226 10 S C 1.986 176.553 174.600 -0.054 0.000 1.033 10 S CA 2.027 60.218 58.200 -0.016 0.000 1.011 10 S CB -0.335 62.810 63.200 -0.092 0.000 0.852 10 S HN 0.778 nan 8.310 nan 0.000 0.457 11 Q N 0.549 120.285 119.800 -0.106 0.000 2.230 11 Q HA 0.106 4.446 4.340 -0.000 0.000 0.202 11 Q C 2.483 178.461 176.000 -0.037 0.000 0.963 11 Q CA 1.163 56.920 55.803 -0.076 0.000 0.866 11 Q CB -0.447 28.235 28.738 -0.092 0.000 0.931 11 Q HN 0.713 nan 8.270 nan 0.000 0.452 12 A N 1.779 124.583 122.820 -0.028 0.000 1.929 12 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 12 A C 1.727 179.310 177.584 -0.000 0.000 1.176 12 A CA 1.600 53.630 52.037 -0.010 0.000 0.628 12 A CB -0.443 18.555 19.000 -0.003 0.000 0.816 12 A HN 0.327 nan 8.150 nan 0.000 0.444 13 D N -0.411 119.993 120.400 0.006 0.000 2.178 13 D HA -0.146 4.494 4.640 -0.000 0.000 0.202 13 D C 2.139 178.446 176.300 0.012 0.000 0.974 13 D CA 2.054 56.063 54.000 0.015 0.000 0.841 13 D CB -0.113 40.704 40.800 0.029 0.000 0.953 13 D HN 0.479 nan 8.370 nan 0.000 0.478 14 T N -2.241 112.317 114.554 0.007 0.000 2.962 14 T HA -0.072 4.278 4.350 -0.000 0.000 0.270 14 T C 1.818 176.520 174.700 0.003 0.000 1.088 14 T CA 0.612 62.716 62.100 0.007 0.000 1.127 14 T CB -0.219 68.650 68.868 0.003 0.000 0.883 14 T HN 0.122 nan 8.240 nan 0.000 0.493 15 R N 0.560 121.060 120.500 -0.000 0.000 2.300 15 R HA 0.360 4.700 4.340 -0.000 0.000 0.199 15 R C 1.706 178.007 176.300 0.002 0.000 0.920 15 R CA 0.323 56.422 56.100 -0.001 0.000 1.046 15 R CB -0.031 30.266 30.300 -0.004 0.000 0.984 15 R HN 0.500 nan 8.270 nan 0.000 0.493 16 G N 2.577 111.379 108.800 0.004 0.000 2.246 16 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.273 16 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.273 16 G C -0.239 174.664 174.900 0.005 0.000 1.055 16 G CA 0.774 45.878 45.100 0.006 0.000 0.851 16 G HN 0.553 nan 8.290 nan 0.000 0.500 17 E N -1.527 118.676 120.200 0.004 0.000 2.410 17 E HA 0.775 5.125 4.350 -0.000 0.000 0.269 17 E C -0.017 176.586 176.600 0.006 0.000 0.937 17 E CA -1.494 54.908 56.400 0.004 0.000 0.793 17 E CB 1.125 30.826 29.700 0.002 0.000 1.314 17 E HN 0.100 nan 8.360 nan 0.000 0.447 18 M N 1.075 120.679 119.600 0.006 0.000 2.228 18 M HA 0.190 4.670 4.480 -0.000 0.000 0.326 18 M C -0.463 175.841 176.300 0.007 0.000 1.122 18 M CA -0.565 54.740 55.300 0.008 0.000 1.161 18 M CB 0.593 33.197 32.600 0.008 0.000 1.437 18 M HN 0.488 nan 8.290 nan 0.000 0.465 19 L N 1.341 122.570 121.223 0.011 0.000 2.426 19 L HA 0.207 4.547 4.340 -0.000 0.000 0.271 19 L C 0.135 177.009 176.870 0.008 0.000 1.169 19 L CA 0.465 55.311 54.840 0.010 0.000 0.836 19 L CB 0.782 42.852 42.059 0.019 0.000 1.112 19 L HN 0.817 nan 8.230 nan 0.000 0.465 20 S N -0.043 115.660 115.700 0.004 0.000 2.601 20 S HA 0.169 4.639 4.470 -0.000 0.000 0.271 20 S C 1.352 175.954 174.600 0.005 0.000 1.305 20 S CA -0.029 58.172 58.200 0.003 0.000 1.022 20 S CB 1.014 64.213 63.200 -0.001 0.000 0.940 20 S HN 0.815 nan 8.310 nan 0.000 0.525 21 T N -0.232 114.325 114.554 0.005 0.000 2.803 21 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 21 T C 1.912 176.614 174.700 0.004 0.000 1.052 21 T CA 1.365 63.469 62.100 0.006 0.000 1.136 21 T CB -1.044 67.827 68.868 0.005 0.000 0.864 21 T HN 0.922 nan 8.240 nan 0.000 0.467 22 A N 1.656 124.476 122.820 0.000 0.000 1.902 22 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 22 A C 2.492 180.073 177.584 -0.005 0.000 1.181 22 A CA 1.673 53.708 52.037 -0.003 0.000 0.623 22 A CB -0.742 18.254 19.000 -0.006 0.000 0.818 22 A HN 0.732 nan 8.150 nan 0.000 0.443 23 Q N -0.717 119.080 119.800 -0.004 0.000 2.119 23 Q HA -0.036 4.304 4.340 -0.000 0.000 0.201 23 Q C 2.001 178.001 176.000 0.000 0.000 0.972 23 Q CA 1.321 57.120 55.803 -0.007 0.000 0.847 23 Q CB -0.267 28.468 28.738 -0.006 0.000 0.903 23 Q HN 0.727 nan 8.270 nan 0.000 0.433 24 I N 1.124 121.701 120.570 0.012 0.000 2.315 24 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 24 I C 1.478 177.607 176.117 0.020 0.000 1.117 24 I CA 0.901 62.216 61.300 0.026 0.000 1.404 24 I CB -0.135 37.883 38.000 0.029 0.000 1.071 24 I HN 0.089 nan 8.210 nan 0.000 0.419 25 D N 1.091 121.496 120.400 0.009 0.000 2.149 25 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 25 D C 2.242 178.539 176.300 -0.005 0.000 0.990 25 D CA 1.488 55.490 54.000 0.004 0.000 0.839 25 D CB -0.136 40.664 40.800 0.000 0.000 0.948 25 D HN 0.349 nan 8.370 nan 0.000 0.460 26 A N 0.306 123.118 122.820 -0.014 0.000 1.930 26 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 26 A C 2.325 179.881 177.584 -0.047 0.000 1.175 26 A CA 0.739 52.758 52.037 -0.030 0.000 0.627 26 A CB -0.614 18.364 19.000 -0.037 0.000 0.815 26 A HN 0.215 nan 8.150 nan 0.000 0.443 27 L N -0.788 120.411 121.223 -0.040 0.000 2.141 27 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 27 L C 2.786 179.651 176.870 -0.008 0.000 1.094 27 L CA 1.230 56.032 54.840 -0.063 0.000 0.763 27 L CB -0.372 41.694 42.059 0.012 0.000 0.908 27 L HN 0.318 nan 8.230 nan 0.000 0.437 28 S N -0.618 115.094 115.700 0.020 0.000 2.368 28 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 28 S C 1.933 176.540 174.600 0.010 0.000 1.029 28 S CA 1.139 59.358 58.200 0.031 0.000 0.988 28 S CB -0.092 63.123 63.200 0.026 0.000 0.838 28 S HN 0.442 nan 8.310 nan 0.000 0.462 29 Q N 0.461 120.256 119.800 -0.007 0.000 2.084 29 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 29 Q C 2.293 178.281 176.000 -0.021 0.000 0.978 29 Q CA 1.745 57.540 55.803 -0.013 0.000 0.844 29 Q CB -0.400 28.327 28.738 -0.019 0.000 0.898 29 Q HN 0.699 nan 8.270 nan 0.000 0.426 30 M N -0.370 119.204 119.600 -0.043 0.000 2.159 30 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 30 M C 1.834 178.114 176.300 -0.033 0.000 1.063 30 M CA 1.497 56.759 55.300 -0.064 0.000 1.110 30 M CB -0.176 32.339 32.600 -0.141 0.000 1.374 30 M HN -0.071 nan 8.290 nan 0.000 0.411 31 V N 1.296 121.211 119.914 0.002 0.000 2.515 31 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 31 V C 2.875 178.985 176.094 0.027 0.000 1.058 31 V CA 1.726 64.055 62.300 0.049 0.000 1.064 31 V CB -1.467 30.416 31.823 0.099 0.000 0.675 31 V HN 0.713 nan 8.190 nan 0.000 0.461 32 A N -0.399 122.430 122.820 0.015 0.000 1.969 32 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 32 A C 1.970 179.558 177.584 0.006 0.000 1.169 32 A CA 1.339 53.383 52.037 0.011 0.000 0.635 32 A CB -0.223 18.781 19.000 0.007 0.000 0.810 32 A HN 0.596 nan 8.150 nan 0.000 0.445 33 E N 0.397 120.597 120.200 0.001 0.000 2.463 33 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 33 E C 1.660 178.260 176.600 0.001 0.000 1.041 33 E CA 0.596 56.997 56.400 0.000 0.000 0.879 33 E CB 0.011 29.709 29.700 -0.004 0.000 0.997 33 E HN 0.760 nan 8.360 nan 0.000 0.478 34 S N 0.995 116.695 115.700 -0.000 0.000 2.400 34 S HA -0.230 4.240 4.470 -0.000 0.000 0.232 34 S C 1.640 176.242 174.600 0.002 0.000 1.025 34 S CA 1.286 59.482 58.200 -0.006 0.000 0.993 34 S CB -0.462 62.736 63.200 -0.004 0.000 0.808 34 S HN 0.306 nan 8.310 nan 0.000 0.478 35 N N 1.565 120.271 118.700 0.011 0.000 2.120 35 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 35 N C 1.867 177.391 175.510 0.024 0.000 1.024 35 N CA 1.323 54.384 53.050 0.019 0.000 0.852 35 N CB -0.140 38.358 38.487 0.018 0.000 1.003 35 N HN 0.494 nan 8.380 nan 0.000 0.424 36 K N 0.856 121.269 120.400 0.021 0.000 2.097 36 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 36 K C 2.106 178.728 176.600 0.037 0.000 1.049 36 K CA 0.742 57.045 56.287 0.026 0.000 0.933 36 K CB -0.114 32.398 32.500 0.020 0.000 0.717 36 K HN 0.176 nan 8.250 nan 0.000 0.442 37 R N 1.389 121.907 120.500 0.031 0.000 2.081 37 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 37 R C 2.202 178.541 176.300 0.066 0.000 1.131 37 R CA 1.047 57.173 56.100 0.044 0.000 0.960 37 R CB -0.157 30.152 30.300 0.014 0.000 0.856 37 R HN 0.127 nan 8.270 nan 0.000 0.436 38 L N 0.458 121.715 121.223 0.056 0.000 2.141 38 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 38 L C 1.931 178.857 176.870 0.093 0.000 1.094 38 L CA 0.946 55.842 54.840 0.092 0.000 0.763 38 L CB -0.475 41.629 42.059 0.075 0.000 0.908 38 L HN 0.243 nan 8.230 nan 0.000 0.437 39 D N 0.092 120.532 120.400 0.068 0.000 2.117 39 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 39 D C 2.273 178.615 176.300 0.070 0.000 0.987 39 D CA 1.820 55.857 54.000 0.061 0.000 0.829 39 D CB -0.047 40.780 40.800 0.046 0.000 0.961 39 D HN 0.309 nan 8.370 nan 0.000 0.460 40 V N -0.724 119.236 119.914 0.077 0.000 2.407 40 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 40 V C 2.439 178.596 176.094 0.105 0.000 1.055 40 V CA 1.183 63.537 62.300 0.089 0.000 1.049 40 V CB -1.018 30.864 31.823 0.099 0.000 0.662 40 V HN -0.015 nan 8.190 nan 0.000 0.455 41 V N 1.653 121.642 119.914 0.124 0.000 2.307 41 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 41 V C 2.678 178.831 176.094 0.099 0.000 1.045 41 V CA 2.641 65.022 62.300 0.136 0.000 1.024 41 V CB -1.302 30.650 31.823 0.214 0.000 0.651 41 V HN 0.695 nan 8.190 nan 0.000 0.449 42 N N 0.397 119.153 118.700 0.093 0.000 2.120 42 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 42 N C 1.972 177.515 175.510 0.054 0.000 1.024 42 N CA 1.670 54.761 53.050 0.067 0.000 0.852 42 N CB -0.187 38.339 38.487 0.064 0.000 1.003 42 N HN 0.381 nan 8.380 nan 0.000 0.424 43 R N -0.246 120.288 120.500 0.057 0.000 2.075 43 R HA 0.018 4.358 4.340 -0.000 0.000 0.232 43 R C 2.253 178.584 176.300 0.051 0.000 1.126 43 R CA 1.284 57.413 56.100 0.049 0.000 0.963 43 R CB -0.340 29.989 30.300 0.049 0.000 0.858 43 R HN 0.336 nan 8.270 nan 0.000 0.435 44 I N 0.161 120.771 120.570 0.067 0.000 2.163 44 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 44 I C 2.125 178.272 176.117 0.050 0.000 1.081 44 I CA 1.419 62.764 61.300 0.076 0.000 1.353 44 I CB -0.414 37.652 38.000 0.110 0.000 1.054 44 I HN 0.164 nan 8.210 nan 0.000 0.407 45 T N 0.035 114.612 114.554 0.038 0.000 2.720 45 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 45 T C 1.968 176.677 174.700 0.015 0.000 1.037 45 T CA 1.808 63.917 62.100 0.015 0.000 1.144 45 T CB -0.249 68.624 68.868 0.009 0.000 0.864 45 T HN 0.257 nan 8.240 nan 0.000 0.444 46 S N 1.524 117.237 115.700 0.022 0.000 2.507 46 S HA -0.006 4.464 4.470 -0.000 0.000 0.235 46 S C 1.159 175.769 174.600 0.017 0.000 0.988 46 S CA 0.687 58.898 58.200 0.019 0.000 0.944 46 S CB -0.223 62.990 63.200 0.022 0.000 0.762 46 S HN 0.557 nan 8.310 nan 0.000 0.526 47 N N 0.062 118.774 118.700 0.021 0.000 2.351 47 N HA 0.426 5.166 4.740 -0.000 0.000 0.254 47 N C 1.022 176.544 175.510 0.020 0.000 1.241 47 N CA 0.286 53.347 53.050 0.019 0.000 0.883 47 N CB 0.480 38.979 38.487 0.021 0.000 1.202 47 N HN 0.212 nan 8.380 nan 0.000 0.512 48 A N 0.692 123.522 122.820 0.017 0.000 1.859 48 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 48 A C 2.225 179.818 177.584 0.015 0.000 1.198 48 A CA 2.291 54.337 52.037 0.016 0.000 0.629 48 A CB -0.939 18.061 19.000 -0.000 0.000 0.830 48 A HN 0.405 nan 8.150 nan 0.000 0.446 49 S N -1.086 114.621 115.700 0.011 0.000 2.419 49 S HA -0.144 4.326 4.470 -0.000 0.000 0.235 49 S C 1.767 176.375 174.600 0.012 0.000 1.019 49 S CA 1.890 60.097 58.200 0.012 0.000 0.982 49 S CB -1.016 62.190 63.200 0.010 0.000 0.789 49 S HN 0.543 nan 8.310 nan 0.000 0.490 50 T N 2.508 117.068 114.554 0.011 0.000 2.809 50 T HA 0.217 4.567 4.350 -0.000 0.000 0.260 50 T C 1.734 176.437 174.700 0.003 0.000 1.039 50 T CA 1.091 63.196 62.100 0.007 0.000 1.141 50 T CB -0.417 68.455 68.868 0.006 0.000 0.869 50 T HN 0.346 nan 8.240 nan 0.000 0.437 51 I N 0.885 121.460 120.570 0.008 0.000 2.127 51 I HA -0.192 3.978 4.170 -0.000 0.000 0.241 51 I C 2.468 178.587 176.117 0.002 0.000 1.075 51 I CA 1.068 62.371 61.300 0.006 0.000 1.334 51 I CB -0.481 37.536 38.000 0.029 0.000 1.040 51 I HN 0.074 nan 8.210 nan 0.000 0.405 52 V N 0.833 120.756 119.914 0.014 0.000 2.237 52 V HA -0.305 3.815 4.120 -0.000 0.000 0.245 52 V C 2.657 178.749 176.094 -0.004 0.000 1.046 52 V CA 2.363 64.669 62.300 0.011 0.000 1.007 52 V CB -0.928 30.909 31.823 0.023 0.000 0.638 52 V HN 0.633 nan 8.190 nan 0.000 0.445 53 S N 0.713 116.417 115.700 0.006 0.000 2.359 53 S HA -0.260 4.210 4.470 -0.000 0.000 0.224 53 S C 1.829 176.424 174.600 -0.010 0.000 1.035 53 S CA 1.828 60.035 58.200 0.011 0.000 1.018 53 S CB -0.759 62.453 63.200 0.022 0.000 0.876 53 S HN 0.582 nan 8.310 nan 0.000 0.448 54 N N 2.628 121.318 118.700 -0.016 0.000 2.120 54 N HA 0.082 4.822 4.740 -0.000 0.000 0.188 54 N C 1.978 177.452 175.510 -0.061 0.000 1.024 54 N CA 1.512 54.545 53.050 -0.029 0.000 0.852 54 N CB -0.987 37.485 38.487 -0.024 0.000 1.003 54 N HN 0.627 nan 8.380 nan 0.000 0.424 55 A N 0.829 123.606 122.820 -0.071 0.000 1.898 55 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 55 A C 2.354 179.822 177.584 -0.194 0.000 1.181 55 A CA 1.849 53.822 52.037 -0.107 0.000 0.620 55 A CB -0.834 18.117 19.000 -0.081 0.000 0.819 55 A HN 0.306 nan 8.150 nan 0.000 0.442 56 A N -0.240 122.458 122.820 -0.203 0.000 1.877 56 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 56 A C 2.249 179.520 177.584 -0.522 0.000 1.186 56 A CA 1.847 53.638 52.037 -0.411 0.000 0.620 56 A CB -0.538 18.378 19.000 -0.140 0.000 0.822 56 A HN 0.538 nan 8.150 nan 0.000 0.443 57 R N -0.518 119.890 120.500 -0.154 0.000 2.105 57 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 57 R C 2.512 178.771 176.300 -0.069 0.000 1.135 57 R CA 1.796 57.886 56.100 -0.017 0.000 0.967 57 R CB -0.307 30.009 30.300 0.026 0.000 0.861 57 R HN 0.532 nan 8.270 nan 0.000 0.442 58 S N 0.154 115.780 115.700 -0.123 0.000 2.368 58 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 58 S C 1.912 176.431 174.600 -0.136 0.000 1.029 58 S CA 0.841 58.982 58.200 -0.097 0.000 0.988 58 S CB -0.252 62.895 63.200 -0.089 0.000 0.838 58 S HN 0.423 nan 8.310 nan 0.000 0.462 59 L N 0.101 121.155 121.223 -0.280 0.000 1.990 59 L HA -0.127 4.213 4.340 -0.000 0.000 0.213 59 L C 2.158 178.933 176.870 -0.159 0.000 1.072 59 L CA 2.038 56.697 54.840 -0.301 0.000 0.755 59 L CB -0.611 41.125 42.059 -0.538 0.000 0.889 59 L HN 0.373 nan 8.230 nan 0.000 0.432 60 F N -0.019 119.932 119.950 0.001 0.000 2.216 60 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 60 F C 2.619 178.421 175.800 0.003 0.000 1.085 60 F CA 0.782 58.784 58.000 0.003 0.000 1.326 60 F CB -1.462 37.544 39.000 0.009 0.000 1.027 60 F HN 0.114 nan 8.300 nan 0.000 0.497 61 A N -0.114 122.792 122.820 0.143 0.000 1.930 61 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 61 A C 2.193 179.810 177.584 0.055 0.000 1.175 61 A CA 1.533 53.620 52.037 0.083 0.000 0.627 61 A CB -0.606 18.422 19.000 0.046 0.000 0.815 61 A HN 0.404 nan 8.150 nan 0.000 0.443 62 E N -0.487 119.734 120.200 0.035 0.000 2.076 62 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 62 E C 0.383 177.004 176.600 0.035 0.000 0.979 62 E CA 0.656 57.068 56.400 0.020 0.000 0.807 62 E CB 0.022 29.719 29.700 -0.005 0.000 0.761 62 E HN 0.652 nan 8.360 nan 0.000 0.454 63 Q N 0.860 120.698 119.800 0.062 0.000 2.721 63 Q HA 0.134 4.474 4.340 -0.000 0.000 0.257 63 Q C -2.061 174.007 176.000 0.114 0.000 1.070 63 Q CA -1.497 54.351 55.803 0.074 0.000 0.910 63 Q CB 1.336 30.115 28.738 0.069 0.000 1.163 63 Q HN 0.108 nan 8.270 nan 0.000 0.501 64 P HA -0.236 nan 4.420 nan 0.000 0.222 64 P C 1.157 178.477 177.300 0.034 0.000 1.147 64 P CA 1.119 64.258 63.100 0.065 0.000 0.790 64 P CB 0.335 32.059 31.700 0.039 0.000 0.780 65 Q N 0.162 119.979 119.800 0.029 0.000 2.364 65 Q HA -0.071 4.269 4.340 -0.000 0.000 0.207 65 Q C 1.975 177.981 176.000 0.010 0.000 0.970 65 Q CA 0.943 56.750 55.803 0.006 0.000 0.888 65 Q CB -1.171 27.569 28.738 0.005 0.000 0.951 65 Q HN 0.307 nan 8.270 nan 0.000 0.469 66 L N 0.768 122.018 121.223 0.045 0.000 2.217 66 L HA -0.038 4.302 4.340 -0.000 0.000 0.211 66 L C 2.177 179.035 176.870 -0.020 0.000 1.107 66 L CA 1.066 55.936 54.840 0.050 0.000 0.783 66 L CB -0.188 41.970 42.059 0.165 0.000 0.919 66 L HN 0.289 nan 8.230 nan 0.000 0.442 67 I N -3.848 116.685 120.570 -0.062 0.000 4.082 67 I HA 0.345 4.515 4.170 -0.000 0.000 0.337 67 I C 0.985 177.096 176.117 -0.010 0.000 1.352 67 I CA -0.442 60.801 61.300 -0.094 0.000 1.097 67 I CB -0.047 37.797 38.000 -0.258 0.000 1.048 67 I HN -0.092 nan 8.210 nan 0.000 0.393 68 A N 2.239 125.022 122.820 -0.062 0.000 2.351 68 A HA 0.538 4.858 4.320 -0.000 0.000 0.257 68 A C -2.321 175.044 177.584 -0.366 0.000 1.087 68 A CA -1.209 50.739 52.037 -0.148 0.000 0.798 68 A CB -0.558 18.375 19.000 -0.111 0.000 1.033 68 A HN 0.070 nan 8.150 nan 0.000 0.488 69 P HA 0.170 nan 4.420 nan 0.000 0.260 69 P C 1.034 177.985 177.300 -0.583 0.000 1.172 69 P CA 2.159 64.501 63.100 -1.264 0.000 0.760 69 P CB 0.414 31.636 31.700 -0.797 0.000 0.773 70 G N 1.962 110.520 108.800 -0.404 0.000 2.232 70 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.226 70 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.226 70 G C 0.656 175.547 174.900 -0.016 0.000 0.996 70 G CA -0.176 44.862 45.100 -0.104 0.000 0.626 70 G HN 0.868 nan 8.290 nan 0.000 0.509 74 Y N 2.792 123.024 120.300 -0.114 0.000 2.336 74 Y HA 0.450 5.000 4.550 -0.000 0.000 0.331 74 Y C 0.762 176.619 175.900 -0.072 0.000 1.211 74 Y CA 1.384 59.422 58.100 -0.104 0.000 1.346 74 Y CB 0.573 38.986 38.460 -0.078 0.000 1.271 74 Y HN 1.390 nan 8.280 nan 0.000 0.538 75 T N 1.086 115.066 114.554 -0.956 0.000 0.541 75 T HA -0.168 4.182 4.350 -0.000 0.000 0.774 75 T C 0.396 174.896 174.700 -0.332 0.000 0.992 75 T CA -0.020 61.661 62.100 -0.699 0.000 4.077 75 T CB -1.632 66.965 68.868 -0.453 0.000 2.303 75 T HN 0.787 nan 8.240 nan 0.000 0.398 76 S N 1.242 116.798 115.700 -0.240 0.000 2.359 76 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 76 S C 2.026 176.568 174.600 -0.097 0.000 1.035 76 S CA 1.530 59.646 58.200 -0.140 0.000 1.018 76 S CB -0.466 62.671 63.200 -0.104 0.000 0.876 76 S HN 0.814 nan 8.310 nan 0.000 0.448 77 R N 1.092 121.538 120.500 -0.090 0.000 2.103 77 R HA -0.101 4.239 4.340 -0.000 0.000 0.242 77 R C 2.404 178.680 176.300 -0.039 0.000 1.142 77 R CA 1.440 57.508 56.100 -0.053 0.000 0.960 77 R CB -0.102 30.170 30.300 -0.046 0.000 0.858 77 R HN 0.317 nan 8.270 nan 0.000 0.439 78 R N -0.495 119.971 120.500 -0.057 0.000 2.119 78 R HA -0.087 4.253 4.340 -0.000 0.000 0.222 78 R C 2.248 178.534 176.300 -0.023 0.000 1.088 78 R CA 1.214 57.296 56.100 -0.030 0.000 0.984 78 R CB -0.324 29.956 30.300 -0.033 0.000 0.884 78 R HN 0.235 nan 8.270 nan 0.000 0.447 79 M N 1.301 120.865 119.600 -0.060 0.000 2.067 79 M HA -0.052 4.428 4.480 -0.000 0.000 0.260 79 M C 2.168 178.476 176.300 0.014 0.000 1.069 79 M CA 1.794 57.066 55.300 -0.047 0.000 1.117 79 M CB -0.559 31.980 32.600 -0.100 0.000 1.334 79 M HN 0.086 nan 8.290 nan 0.000 0.407 80 A N -0.142 122.677 122.820 -0.001 0.000 1.908 80 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 80 A C 2.396 180.001 177.584 0.036 0.000 1.181 80 A CA 2.363 54.410 52.037 0.017 0.000 0.627 80 A CB -1.508 17.493 19.000 0.002 0.000 0.818 80 A HN 0.700 nan 8.150 nan 0.000 0.445 81 A N -1.280 121.560 122.820 0.033 0.000 1.930 81 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 81 A C 2.399 180.028 177.584 0.075 0.000 1.175 81 A CA 1.607 53.675 52.037 0.051 0.000 0.627 81 A CB -1.369 17.659 19.000 0.047 0.000 0.815 81 A HN 0.824 nan 8.150 nan 0.000 0.443 82 C N -0.458 118.889 119.300 0.079 0.000 2.432 82 C HA -0.029 4.431 4.460 -0.000 0.000 0.277 82 C C 2.611 177.670 174.990 0.115 0.000 1.249 82 C CA 1.187 60.268 59.018 0.105 0.000 1.725 82 C CB -1.572 26.257 27.740 0.148 0.000 2.028 82 C HN 0.582 nan 8.230 nan 0.000 0.477 83 L N 0.618 121.910 121.223 0.116 0.000 2.046 83 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 83 L C 3.047 179.962 176.870 0.074 0.000 1.077 83 L CA 1.916 56.816 54.840 0.099 0.000 0.747 83 L CB -0.835 41.279 42.059 0.091 0.000 0.896 83 L HN 0.399 nan 8.230 nan 0.000 0.432 84 R N 0.288 120.830 120.500 0.069 0.000 2.096 84 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 84 R C 1.723 178.069 176.300 0.076 0.000 1.127 84 R CA 2.017 58.154 56.100 0.062 0.000 0.968 84 R CB -0.205 30.129 30.300 0.057 0.000 0.861 84 R HN 0.318 nan 8.270 nan 0.000 0.440 85 D N 0.271 120.730 120.400 0.098 0.000 2.117 85 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 85 D C 2.027 178.392 176.300 0.109 0.000 0.987 85 D CA 1.515 55.590 54.000 0.126 0.000 0.829 85 D CB -0.112 40.796 40.800 0.180 0.000 0.961 85 D HN 0.256 nan 8.370 nan 0.000 0.460 86 M N 0.107 119.761 119.600 0.090 0.000 2.086 86 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 86 M C 2.219 178.558 176.300 0.066 0.000 1.067 86 M CA 1.242 56.588 55.300 0.076 0.000 1.116 86 M CB -0.605 32.026 32.600 0.052 0.000 1.348 86 M HN 0.093 nan 8.290 nan 0.000 0.407 87 E N 1.008 121.238 120.200 0.051 0.000 2.077 87 E HA -0.163 4.186 4.350 -0.000 0.000 0.193 87 E C 1.971 178.576 176.600 0.008 0.000 0.989 87 E CA 1.031 57.446 56.400 0.024 0.000 0.800 87 E CB -0.010 29.700 29.700 0.017 0.000 0.746 87 E HN 0.470 nan 8.360 nan 0.000 0.452 88 I N 0.820 121.419 120.570 0.048 0.000 2.179 88 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 88 I C 2.348 178.549 176.117 0.139 0.000 1.088 88 I CA 0.990 62.347 61.300 0.094 0.000 1.357 88 I CB -0.146 37.943 38.000 0.148 0.000 1.051 88 I HN 0.185 nan 8.210 nan 0.000 0.409 89 I N -0.051 120.582 120.570 0.104 0.000 2.179 89 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 89 I C 2.508 178.622 176.117 -0.005 0.000 1.088 89 I CA 1.226 62.573 61.300 0.079 0.000 1.357 89 I CB -0.347 37.700 38.000 0.079 0.000 1.051 89 I HN 0.236 nan 8.210 nan 0.000 0.409 90 L N 1.089 122.306 121.223 -0.010 0.000 2.046 90 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 90 L C 2.663 179.419 176.870 -0.188 0.000 1.077 90 L CA 1.746 56.551 54.840 -0.059 0.000 0.747 90 L CB -0.600 41.484 42.059 0.041 0.000 0.896 90 L HN 0.086 nan 8.230 nan 0.000 0.432 91 R N -1.896 118.455 120.500 -0.248 0.000 2.083 91 R HA -0.238 4.102 4.340 -0.000 0.000 0.237 91 R C 2.270 178.016 176.300 -0.923 0.000 1.137 91 R CA 2.135 57.902 56.100 -0.555 0.000 0.951 91 R CB -0.552 29.387 30.300 -0.601 0.000 0.851 91 R HN 0.421 nan 8.270 nan 0.000 0.434 92 Y N -0.415 119.557 120.300 -0.547 0.000 2.352 92 Y HA -0.139 4.411 4.550 -0.000 0.000 0.292 92 Y C 2.203 177.913 175.900 -0.317 0.000 1.136 92 Y CA 1.027 58.866 58.100 -0.435 0.000 1.227 92 Y CB -0.034 38.310 38.460 -0.193 0.000 0.991 92 Y HN -0.084 nan 8.280 nan 0.000 0.545 93 V N -0.298 119.483 119.914 -0.221 0.000 2.307 93 V HA -0.306 3.814 4.120 -0.000 0.000 0.245 93 V C 2.485 178.449 176.094 -0.216 0.000 1.045 93 V CA 2.415 64.535 62.300 -0.299 0.000 1.024 93 V CB -1.165 30.295 31.823 -0.605 0.000 0.651 93 V HN 0.625 nan 8.190 nan 0.000 0.449 94 T N -2.543 111.888 114.554 -0.205 0.000 2.881 94 T HA -0.235 4.115 4.350 -0.000 0.000 0.270 94 T C 1.848 176.584 174.700 0.060 0.000 1.068 94 T CA 1.499 63.557 62.100 -0.069 0.000 1.131 94 T CB -0.480 68.331 68.868 -0.095 0.000 0.871 94 T HN 0.390 nan 8.240 nan 0.000 0.479 95 Y N 2.154 122.388 120.300 -0.111 0.000 2.163 95 Y HA 0.278 4.828 4.550 -0.000 0.000 0.288 95 Y C 3.143 179.028 175.900 -0.025 0.000 1.136 95 Y CA -0.038 58.012 58.100 -0.083 0.000 1.147 95 Y CB -1.479 36.909 38.460 -0.119 0.000 0.987 95 Y HN 0.357 nan 8.280 nan 0.000 0.509 96 A N -0.275 122.543 122.820 -0.004 0.000 1.908 96 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 96 A C 2.509 179.977 177.584 -0.194 0.000 1.181 96 A CA 2.055 53.916 52.037 -0.293 0.000 0.627 96 A CB -1.178 17.279 19.000 -0.906 0.000 0.818 96 A HN 0.233 nan 8.150 nan 0.000 0.445 97 V N -1.280 118.614 119.914 -0.033 0.000 2.295 97 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 97 V C 2.289 178.506 176.094 0.206 0.000 1.049 97 V CA 2.152 64.578 62.300 0.210 0.000 1.024 97 V CB -1.021 30.938 31.823 0.226 0.000 0.648 97 V HN 0.640 nan 8.190 nan 0.000 0.447 98 F N 1.489 121.477 119.950 0.063 0.000 2.134 98 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 98 F C 2.231 178.066 175.800 0.057 0.000 1.097 98 F CA 1.585 59.624 58.000 0.065 0.000 1.264 98 F CB -0.344 38.698 39.000 0.070 0.000 1.001 98 F HN 0.065 nan 8.300 nan 0.000 0.479 99 A N -0.296 122.677 122.820 0.255 0.000 2.067 99 A HA 0.276 4.596 4.320 -0.000 0.000 0.217 99 A C 1.923 179.529 177.584 0.037 0.000 1.156 99 A CA 0.936 53.056 52.037 0.137 0.000 0.683 99 A CB -1.340 17.765 19.000 0.175 0.000 0.808 99 A HN 1.052 nan 8.150 nan 0.000 0.455 100 G N -1.052 107.778 108.800 0.049 0.000 2.143 100 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.248 100 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.248 100 G C -0.211 174.736 174.900 0.079 0.000 0.991 100 G CA 0.612 45.743 45.100 0.051 0.000 0.689 100 G HN 0.817 nan 8.290 nan 0.000 0.522 101 D N -1.877 118.564 120.400 0.068 0.000 2.859 101 D HA 0.694 5.334 4.640 -0.000 0.000 0.223 101 D C 0.826 177.121 176.300 -0.007 0.000 1.218 101 D CA 0.388 54.435 54.000 0.078 0.000 0.850 101 D CB 0.882 41.740 40.800 0.097 0.000 1.656 101 D HN 0.482 nan 8.370 nan 0.000 0.484 102 A N 1.916 124.765 122.820 0.048 0.000 2.206 102 A HA 0.028 4.348 4.320 -0.000 0.000 0.211 102 A C 1.966 179.560 177.584 0.016 0.000 1.158 102 A CA 1.270 53.293 52.037 -0.024 0.000 0.761 102 A CB -0.668 18.425 19.000 0.155 0.000 0.801 102 A HN 0.581 nan 8.150 nan 0.000 0.473 103 S N -0.059 115.688 115.700 0.077 0.000 2.359 103 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 103 S C 1.830 176.462 174.600 0.054 0.000 1.039 103 S CA 1.587 59.848 58.200 0.101 0.000 1.042 103 S CB -1.268 62.058 63.200 0.210 0.000 0.915 103 S HN 0.661 nan 8.310 nan 0.000 0.439 104 V N 1.492 121.442 119.914 0.060 0.000 2.392 104 V HA -0.108 4.012 4.120 -0.000 0.000 0.249 104 V C 2.360 178.506 176.094 0.087 0.000 1.059 104 V CA 2.100 64.453 62.300 0.088 0.000 1.051 104 V CB -0.613 31.298 31.823 0.147 0.000 0.658 104 V HN 0.590 nan 8.190 nan 0.000 0.455 105 L N 0.192 121.443 121.223 0.048 0.000 2.005 105 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 105 L C 2.506 179.327 176.870 -0.082 0.000 1.072 105 L CA 2.137 56.970 54.840 -0.013 0.000 0.744 105 L CB -1.011 41.016 42.059 -0.054 0.000 0.895 105 L HN 0.308 nan 8.230 nan 0.000 0.433 106 E N 0.103 120.281 120.200 -0.036 0.000 2.031 106 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 106 E C 1.930 178.496 176.600 -0.058 0.000 0.994 106 E CA 1.622 58.003 56.400 -0.033 0.000 0.800 106 E CB -0.389 29.317 29.700 0.009 0.000 0.752 106 E HN 0.584 nan 8.360 nan 0.000 0.447 107 D N 0.259 120.634 120.400 -0.041 0.000 2.084 107 D HA -0.096 4.544 4.640 -0.000 0.000 0.194 107 D C 1.824 178.067 176.300 -0.095 0.000 0.990 107 D CA 1.049 55.020 54.000 -0.049 0.000 0.826 107 D CB -0.118 40.666 40.800 -0.026 0.000 0.971 107 D HN 0.103 nan 8.370 nan 0.000 0.453 108 R N -0.877 119.542 120.500 -0.135 0.000 2.334 108 R HA 0.213 4.553 4.340 -0.000 0.000 0.216 108 R C 1.312 177.329 176.300 -0.471 0.000 0.905 108 R CA 0.003 55.973 56.100 -0.216 0.000 1.064 108 R CB 0.463 30.710 30.300 -0.088 0.000 1.046 108 R HN 0.228 nan 8.270 nan 0.000 0.508 109 C N -0.778 118.239 119.300 -0.471 0.000 2.845 109 C HA 0.253 4.713 4.460 -0.000 0.000 0.393 109 C C 1.988 176.814 174.990 -0.274 0.000 1.712 109 C CA -0.195 58.510 59.018 -0.523 0.000 2.337 109 C CB -0.296 26.988 27.740 -0.761 0.000 2.312 109 C HN 0.332 nan 8.230 nan 0.000 0.623 110 L N 1.882 122.989 121.223 -0.193 0.000 2.291 110 L HA 0.050 4.390 4.340 -0.000 0.000 0.214 110 L C 0.546 177.350 176.870 -0.110 0.000 1.120 110 L CA 0.644 55.411 54.840 -0.122 0.000 0.799 110 L CB -0.975 41.043 42.059 -0.067 0.000 0.925 110 L HN 0.458 nan 8.230 nan 0.000 0.446 111 N N 1.095 119.728 118.700 -0.111 0.000 2.429 111 N HA 0.131 4.871 4.740 -0.000 0.000 0.271 111 N C 1.043 176.495 175.510 -0.097 0.000 1.272 111 N CA 1.178 54.177 53.050 -0.086 0.000 0.921 111 N CB 0.470 38.911 38.487 -0.076 0.000 1.128 111 N HN 0.329 nan 8.380 nan 0.000 0.481 112 G N 2.724 111.474 108.800 -0.083 0.000 2.205 112 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.261 112 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.261 112 G C 0.818 175.637 174.900 -0.135 0.000 0.980 112 G CA 0.359 45.405 45.100 -0.089 0.000 0.632 112 G HN 0.547 nan 8.290 nan 0.000 0.533 113 L N 1.204 122.321 121.223 -0.177 0.000 1.989 113 L HA 0.067 4.407 4.340 -0.000 0.000 0.211 113 L C 2.755 179.442 176.870 -0.305 0.000 1.071 113 L CA 3.191 57.843 54.840 -0.312 0.000 0.749 113 L CB -0.887 41.002 42.059 -0.283 0.000 0.890 113 L HN 0.500 nan 8.230 nan 0.000 0.431 114 R N -0.704 119.723 120.500 -0.122 0.000 2.096 114 R HA -0.235 4.105 4.340 -0.000 0.000 0.240 114 R C 2.057 178.356 176.300 -0.002 0.000 1.139 114 R CA 2.009 58.102 56.100 -0.012 0.000 0.952 114 R CB -0.110 30.200 30.300 0.015 0.000 0.854 114 R HN 0.409 nan 8.270 nan 0.000 0.436 115 E N -0.543 119.637 120.200 -0.034 0.000 2.077 115 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 115 E C 1.985 178.575 176.600 -0.017 0.000 0.989 115 E CA 1.905 58.296 56.400 -0.015 0.000 0.800 115 E CB -0.367 29.319 29.700 -0.025 0.000 0.746 115 E HN 0.298 nan 8.360 nan 0.000 0.452 116 T N 0.234 114.737 114.554 -0.084 0.000 2.635 116 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 116 T C 1.334 176.053 174.700 0.031 0.000 1.040 116 T CA 1.412 63.461 62.100 -0.086 0.000 1.156 116 T CB -0.430 68.304 68.868 -0.223 0.000 0.863 116 T HN 0.155 nan 8.240 nan 0.000 0.430 117 Y N 0.956 121.261 120.300 0.009 0.000 2.224 117 Y HA 0.081 4.631 4.550 -0.000 0.000 0.289 117 Y C 2.200 178.109 175.900 0.014 0.000 1.146 117 Y CA -0.171 57.937 58.100 0.014 0.000 1.182 117 Y CB -0.948 37.522 38.460 0.017 0.000 0.983 117 Y HN 0.185 nan 8.280 nan 0.000 0.524 118 L N -0.980 120.345 121.223 0.170 0.000 2.017 118 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 118 L C 2.595 179.510 176.870 0.075 0.000 1.073 118 L CA 1.262 56.162 54.840 0.099 0.000 0.745 118 L CB -0.673 41.426 42.059 0.066 0.000 0.894 118 L HN 0.177 nan 8.230 nan 0.000 0.432 119 A N -0.387 122.473 122.820 0.066 0.000 1.969 119 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 119 A C 2.154 179.773 177.584 0.058 0.000 1.169 119 A CA 1.322 53.388 52.037 0.049 0.000 0.635 119 A CB -0.539 18.481 19.000 0.033 0.000 0.810 119 A HN 0.405 nan 8.150 nan 0.000 0.445 120 L N -1.933 119.342 121.223 0.087 0.000 2.270 120 L HA 0.168 4.508 4.340 -0.000 0.000 0.210 120 L C 1.835 178.745 176.870 0.068 0.000 1.104 120 L CA 0.753 55.644 54.840 0.086 0.000 0.804 120 L CB -0.218 41.921 42.059 0.133 0.000 0.937 120 L HN 0.580 nan 8.230 nan 0.000 0.450 121 G N -0.327 108.514 108.800 0.069 0.000 2.144 121 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 121 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 121 G C 0.274 175.188 174.900 0.023 0.000 0.988 121 G CA 0.052 45.178 45.100 0.043 0.000 0.659 121 G HN 0.218 nan 8.290 nan 0.000 0.522 122 T N 3.881 118.448 114.554 0.021 0.000 2.752 122 T HA 0.467 4.817 4.350 -0.000 0.000 0.295 122 T C -1.887 172.739 174.700 -0.123 0.000 0.923 122 T CA -0.420 61.627 62.100 -0.089 0.000 1.112 122 T CB 1.538 70.270 68.868 -0.226 0.000 0.884 122 T HN 0.208 nan 8.240 nan 0.000 0.525 123 P HA 0.101 nan 4.420 nan 0.000 0.259 123 P C 1.141 178.373 177.300 -0.113 0.000 1.211 123 P CA 0.003 63.063 63.100 -0.068 0.000 0.810 123 P CB 0.378 32.055 31.700 -0.037 0.000 0.815 124 G N 3.491 112.262 108.800 -0.048 0.000 2.432 124 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 124 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 124 G C 1.473 176.379 174.900 0.009 0.000 1.135 124 G CA 0.679 45.781 45.100 0.002 0.000 0.767 124 G HN 0.508 nan 8.290 nan 0.000 0.550 125 S N 0.834 116.538 115.700 0.008 0.000 2.399 125 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 125 S C 2.407 177.005 174.600 -0.003 0.000 1.022 125 S CA 1.428 59.634 58.200 0.011 0.000 0.983 125 S CB -0.221 62.986 63.200 0.010 0.000 0.803 125 S HN 0.247 nan 8.310 nan 0.000 0.480 126 S N 1.270 116.957 115.700 -0.022 0.000 2.406 126 S HA 0.040 4.510 4.470 -0.000 0.000 0.228 126 S C 1.948 176.526 174.600 -0.037 0.000 1.020 126 S CA 0.900 59.085 58.200 -0.026 0.000 0.965 126 S CB -0.397 62.791 63.200 -0.021 0.000 0.798 126 S HN 0.412 nan 8.310 nan 0.000 0.488 127 V N 2.077 121.958 119.914 -0.055 0.000 2.358 127 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 127 V C 2.649 178.756 176.094 0.021 0.000 1.047 127 V CA 1.626 63.906 62.300 -0.033 0.000 1.035 127 V CB -1.186 30.610 31.823 -0.046 0.000 0.658 127 V HN 0.523 nan 8.190 nan 0.000 0.452 128 A N 0.026 122.866 122.820 0.033 0.000 1.908 128 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 128 A C 2.389 179.988 177.584 0.025 0.000 1.181 128 A CA 2.176 54.241 52.037 0.047 0.000 0.627 128 A CB -0.726 18.301 19.000 0.045 0.000 0.818 128 A HN 0.349 nan 8.150 nan 0.000 0.445 129 V N -0.052 119.863 119.914 0.001 0.000 2.343 129 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 129 V C 2.804 178.877 176.094 -0.035 0.000 1.051 129 V CA 1.978 64.267 62.300 -0.019 0.000 1.036 129 V CB -1.543 30.262 31.823 -0.029 0.000 0.654 129 V HN 0.614 nan 8.190 nan 0.000 0.451 130 G N -0.339 108.436 108.800 -0.041 0.000 2.422 130 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 130 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 130 G C 1.654 176.547 174.900 -0.012 0.000 1.146 130 G CA 1.148 46.212 45.100 -0.060 0.000 0.769 130 G HN 0.389 nan 8.290 nan 0.000 0.547 131 V N 1.461 121.399 119.914 0.040 0.000 2.427 131 V HA -0.046 4.074 4.120 -0.000 0.000 0.248 131 V C 3.113 179.243 176.094 0.059 0.000 1.051 131 V CA 1.899 64.268 62.300 0.114 0.000 1.048 131 V CB -0.870 31.050 31.823 0.162 0.000 0.666 131 V HN 0.434 nan 8.190 nan 0.000 0.456 132 G N -0.470 108.336 108.800 0.010 0.000 2.422 132 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 132 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 132 G C 1.685 176.520 174.900 -0.109 0.000 1.146 132 G CA 0.782 45.855 45.100 -0.045 0.000 0.769 132 G HN 0.458 nan 8.290 nan 0.000 0.547 133 K N -0.503 119.843 120.400 -0.090 0.000 2.097 133 K HA 0.139 4.459 4.320 -0.000 0.000 0.205 133 K C 2.644 179.159 176.600 -0.140 0.000 1.050 133 K CA 0.837 57.060 56.287 -0.106 0.000 0.938 133 K CB -0.169 32.275 32.500 -0.093 0.000 0.718 133 K HN 0.270 nan 8.250 nan 0.000 0.442 134 M N 0.691 120.212 119.600 -0.131 0.000 2.175 134 M HA -0.173 4.307 4.480 -0.000 0.000 0.264 134 M C 2.306 178.332 176.300 -0.457 0.000 1.063 134 M CA 1.427 56.641 55.300 -0.144 0.000 1.119 134 M CB -0.251 32.380 32.600 0.052 0.000 1.377 134 M HN 0.075 nan 8.290 nan 0.000 0.415 135 K N 0.796 120.742 120.400 -0.758 0.000 2.009 135 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 135 K C 1.771 178.022 176.600 -0.583 0.000 1.049 135 K CA 1.523 57.064 56.287 -1.242 0.000 0.929 135 K CB -0.073 31.954 32.500 -0.788 0.000 0.714 135 K HN 0.276 nan 8.250 nan 0.000 0.440 136 E N 0.004 120.008 120.200 -0.328 0.000 2.085 136 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 136 E C 1.987 178.491 176.600 -0.159 0.000 0.994 136 E CA 1.240 57.524 56.400 -0.193 0.000 0.801 136 E CB -0.136 29.486 29.700 -0.131 0.000 0.743 136 E HN 0.489 nan 8.360 nan 0.000 0.453 137 A N 1.397 124.121 122.820 -0.159 0.000 1.898 137 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 137 A C 2.399 179.933 177.584 -0.084 0.000 1.181 137 A CA 1.811 53.788 52.037 -0.100 0.000 0.620 137 A CB -0.516 18.437 19.000 -0.079 0.000 0.819 137 A HN 0.287 nan 8.150 nan 0.000 0.442 138 A N -0.252 122.494 122.820 -0.124 0.000 1.877 138 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 138 A C 2.173 179.746 177.584 -0.019 0.000 1.186 138 A CA 1.494 53.509 52.037 -0.037 0.000 0.620 138 A CB -0.630 18.378 19.000 0.013 0.000 0.822 138 A HN 0.462 nan 8.150 nan 0.000 0.443 139 L N -0.873 120.305 121.223 -0.075 0.000 2.083 139 L HA -0.198 4.141 4.340 -0.000 0.000 0.209 139 L C 3.080 179.937 176.870 -0.021 0.000 1.083 139 L CA 0.955 55.776 54.840 -0.033 0.000 0.752 139 L CB -0.495 41.527 42.059 -0.061 0.000 0.899 139 L HN 0.475 nan 8.230 nan 0.000 0.433 140 A N 0.175 122.973 122.820 -0.036 0.000 1.898 140 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 140 A C 2.156 179.735 177.584 -0.008 0.000 1.181 140 A CA 1.451 53.474 52.037 -0.023 0.000 0.620 140 A CB -0.539 18.443 19.000 -0.030 0.000 0.819 140 A HN 0.312 nan 8.150 nan 0.000 0.442 141 I N -0.669 119.899 120.570 -0.003 0.000 2.252 141 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 141 I C 2.334 178.463 176.117 0.021 0.000 1.102 141 I CA 0.957 62.264 61.300 0.010 0.000 1.385 141 I CB -0.099 37.911 38.000 0.017 0.000 1.064 141 I HN 0.147 nan 8.210 nan 0.000 0.414 142 V N 0.842 120.773 119.914 0.028 0.000 2.407 142 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 142 V C 1.708 177.818 176.094 0.026 0.000 1.055 142 V CA 1.675 63.998 62.300 0.038 0.000 1.049 142 V CB -0.658 31.198 31.823 0.055 0.000 0.662 142 V HN 0.472 nan 8.190 nan 0.000 0.455 143 N N -0.188 118.522 118.700 0.016 0.000 2.398 143 N HA 0.006 4.746 4.740 -0.000 0.000 0.188 143 N C 0.340 175.854 175.510 0.008 0.000 1.122 143 N CA 0.106 53.162 53.050 0.010 0.000 0.866 143 N CB -0.105 38.384 38.487 0.003 0.000 0.970 143 N HN 0.488 nan 8.380 nan 0.000 0.462 144 D N 1.389 121.794 120.400 0.009 0.000 2.450 144 D HA 0.035 4.675 4.640 -0.000 0.000 0.247 144 D C -1.474 174.832 176.300 0.009 0.000 1.162 144 D CA -1.274 52.730 54.000 0.007 0.000 0.879 144 D CB 1.317 42.121 40.800 0.008 0.000 1.163 144 D HN 0.084 nan 8.370 nan 0.000 0.472 145 P HA 0.152 nan 4.420 nan 0.000 0.245 145 P C -0.448 176.856 177.300 0.008 0.000 1.206 145 P CA -0.107 62.998 63.100 0.007 0.000 0.781 145 P CB 0.257 31.960 31.700 0.005 0.000 0.994 146 A N 0.598 123.423 122.820 0.008 0.000 2.425 146 A HA 0.485 4.805 4.320 -0.000 0.000 0.249 146 A C 1.406 178.996 177.584 0.010 0.000 1.084 146 A CA 0.379 52.421 52.037 0.008 0.000 0.781 146 A CB -1.040 17.964 19.000 0.007 0.000 1.019 146 A HN 0.289 nan 8.150 nan 0.000 0.490 147 G N 0.360 109.166 108.800 0.010 0.000 2.305 147 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.287 147 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.287 147 G C -0.135 174.773 174.900 0.013 0.000 1.036 147 G CA 0.938 46.045 45.100 0.011 0.000 0.887 147 G HN 1.488 nan 8.290 nan 0.000 0.505 148 I N -0.871 119.707 120.570 0.012 0.000 2.787 148 I HA 0.355 4.525 4.170 -0.000 0.000 0.294 148 I C 0.257 176.382 176.117 0.012 0.000 1.365 148 I CA -0.782 60.526 61.300 0.014 0.000 1.029 148 I CB 1.611 39.621 38.000 0.017 0.000 1.313 148 I HN 0.011 nan 8.210 nan 0.000 0.431 149 T N 7.489 122.051 114.554 0.013 0.000 2.831 149 T HA 0.141 4.491 4.350 -0.000 0.000 0.291 149 T C -2.338 172.368 174.700 0.010 0.000 0.981 149 T CA -0.247 61.859 62.100 0.011 0.000 1.174 149 T CB -0.324 68.551 68.868 0.011 0.000 0.929 149 T HN 0.300 nan 8.240 nan 0.000 0.532 150 P HA 0.443 nan 4.420 nan 0.000 0.265 150 P C 0.300 177.604 177.300 0.007 0.000 1.193 150 P CA 0.084 63.188 63.100 0.007 0.000 0.765 150 P CB 0.560 32.263 31.700 0.006 0.000 0.823 151 G N 0.871 109.675 108.800 0.007 0.000 2.430 151 G HA2 0.387 4.347 3.960 -0.000 0.000 0.300 151 G HA3 0.387 4.347 3.960 -0.000 0.000 0.300 151 G C -2.088 172.816 174.900 0.006 0.000 1.330 151 G CA -0.551 44.552 45.100 0.006 0.000 0.813 151 G HN 0.475 nan 8.290 nan 0.000 0.487 152 D N -1.101 119.302 120.400 0.005 0.000 2.280 152 D HA 0.562 5.202 4.640 -0.000 0.000 0.236 152 D C 0.433 176.736 176.300 0.005 0.000 1.082 152 D CA -0.437 53.566 54.000 0.004 0.000 0.834 152 D CB 1.171 41.972 40.800 0.001 0.000 1.100 152 D HN 0.380 nan 8.370 nan 0.000 0.486 153 C N 2.764 122.067 119.300 0.006 0.000 3.098 153 C HA 0.129 4.589 4.460 -0.000 0.000 0.265 153 C C 2.094 177.088 174.990 0.006 0.000 1.572 153 C CA 0.089 59.113 59.018 0.009 0.000 1.788 153 C CB -1.389 26.361 27.740 0.017 0.000 2.982 153 C HN 0.730 nan 8.230 nan 0.000 0.532 154 S N 1.880 117.580 115.700 0.001 0.000 2.382 154 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 154 S C 1.995 176.591 174.600 -0.008 0.000 1.027 154 S CA 1.470 59.669 58.200 -0.003 0.000 0.991 154 S CB -0.327 62.870 63.200 -0.006 0.000 0.823 154 S HN 0.651 nan 8.310 nan 0.000 0.469 155 A N 2.145 124.960 122.820 -0.009 0.000 1.845 155 A HA 0.077 4.397 4.320 -0.000 0.000 0.215 155 A C 2.247 179.820 177.584 -0.018 0.000 1.195 155 A CA 1.568 53.596 52.037 -0.016 0.000 0.616 155 A CB -1.077 17.914 19.000 -0.015 0.000 0.832 155 A HN 0.468 nan 8.150 nan 0.000 0.443 156 L N -0.096 121.124 121.223 -0.005 0.000 2.012 156 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 156 L C 2.777 179.653 176.870 0.009 0.000 1.073 156 L CA 2.283 57.127 54.840 0.007 0.000 0.748 156 L CB -0.856 41.218 42.059 0.025 0.000 0.891 156 L HN 0.393 nan 8.230 nan 0.000 0.431 157 A N -1.628 121.199 122.820 0.012 0.000 1.940 157 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 157 A C 2.556 180.140 177.584 0.001 0.000 1.176 157 A CA 2.142 54.190 52.037 0.019 0.000 0.631 157 A CB -1.089 17.918 19.000 0.012 0.000 0.814 157 A HN 0.600 nan 8.150 nan 0.000 0.446 158 S N -0.602 115.085 115.700 -0.022 0.000 2.383 158 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 158 S C 1.983 176.528 174.600 -0.091 0.000 1.026 158 S CA 1.521 59.696 58.200 -0.042 0.000 0.981 158 S CB -0.355 62.821 63.200 -0.041 0.000 0.818 158 S HN 0.681 nan 8.310 nan 0.000 0.472 159 E N 0.526 120.653 120.200 -0.121 0.000 2.072 159 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 159 E C 2.065 178.420 176.600 -0.409 0.000 0.985 159 E CA 1.392 57.628 56.400 -0.273 0.000 0.801 159 E CB -0.294 29.290 29.700 -0.192 0.000 0.750 159 E HN 0.690 nan 8.360 nan 0.000 0.452 160 I N 1.179 121.677 120.570 -0.120 0.000 2.163 160 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 160 I C 2.638 178.849 176.117 0.157 0.000 1.085 160 I CA 1.118 62.464 61.300 0.075 0.000 1.347 160 I CB -0.416 37.699 38.000 0.191 0.000 1.044 160 I HN 0.192 nan 8.210 nan 0.000 0.408 161 A N 0.920 123.798 122.820 0.098 0.000 1.972 161 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 161 A C 2.421 180.057 177.584 0.088 0.000 1.169 161 A CA 1.856 53.971 52.037 0.130 0.000 0.635 161 A CB -1.345 17.676 19.000 0.035 0.000 0.810 161 A HN 0.486 nan 8.150 nan 0.000 0.446 162 G N -1.414 107.339 108.800 -0.079 0.000 2.418 162 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 162 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 162 G C 1.413 176.303 174.900 -0.017 0.000 1.158 162 G CA 1.202 46.234 45.100 -0.113 0.000 0.771 162 G HN 0.517 nan 8.290 nan 0.000 0.545 163 Y N -0.100 120.237 120.300 0.061 0.000 2.200 163 Y HA 0.088 4.638 4.550 0.000 0.000 0.290 163 Y C 2.473 178.365 175.900 -0.013 0.000 1.137 163 Y CA 0.021 58.115 58.100 -0.009 0.000 1.163 163 Y CB -0.986 37.423 38.460 -0.085 0.000 0.988 163 Y HN 0.170 nan 8.280 nan 0.000 0.518 164 F N 0.511 120.563 119.950 0.171 0.000 2.216 164 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 164 F C 1.907 177.750 175.800 0.072 0.000 1.085 164 F CA 1.508 59.569 58.000 0.102 0.000 1.326 164 F CB -0.313 38.726 39.000 0.065 0.000 1.027 164 F HN 0.045 nan 8.300 nan 0.000 0.497 165 D N -0.839 119.703 120.400 0.237 0.000 2.194 165 D HA -0.039 4.601 4.640 -0.000 0.000 0.204 165 D C 2.365 178.733 176.300 0.113 0.000 0.964 165 D CA 0.636 54.721 54.000 0.142 0.000 0.846 165 D CB -0.241 40.614 40.800 0.091 0.000 0.962 165 D HN 0.168 nan 8.370 nan 0.000 0.490 166 R N 0.599 121.171 120.500 0.119 0.000 2.096 166 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 166 R C 2.142 178.492 176.300 0.083 0.000 1.127 166 R CA 1.188 57.346 56.100 0.098 0.000 0.968 166 R CB -0.157 30.218 30.300 0.124 0.000 0.861 166 R HN 0.091 nan 8.270 nan 0.000 0.440 167 A N 1.057 123.933 122.820 0.093 0.000 1.858 167 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 167 A C 2.356 179.996 177.584 0.093 0.000 1.190 167 A CA 1.748 53.832 52.037 0.078 0.000 0.617 167 A CB -0.708 18.340 19.000 0.079 0.000 0.827 167 A HN 0.405 nan 8.150 nan 0.000 0.443 168 A N -0.337 122.550 122.820 0.113 0.000 1.933 168 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 168 A C 2.440 180.071 177.584 0.078 0.000 1.175 168 A CA 2.112 54.209 52.037 0.099 0.000 0.628 168 A CB -0.881 18.177 19.000 0.097 0.000 0.814 168 A HN 1.077 nan 8.150 nan 0.000 0.444 169 A N -0.452 122.410 122.820 0.069 0.000 2.014 169 A HA 0.315 4.635 4.320 -0.000 0.000 0.218 169 A C 2.357 179.972 177.584 0.051 0.000 1.163 169 A CA 1.510 53.580 52.037 0.054 0.000 0.652 169 A CB -0.735 18.294 19.000 0.048 0.000 0.808 169 A HN 1.002 nan 8.150 nan 0.000 0.449 170 A N -0.175 122.676 122.820 0.052 0.000 2.067 170 A HA 0.113 4.433 4.320 -0.000 0.000 0.219 170 A C 1.811 179.424 177.584 0.049 0.000 1.158 170 A CA 1.737 53.797 52.037 0.038 0.000 0.661 170 A CB -0.608 18.405 19.000 0.022 0.000 0.801 170 A HN 1.171 nan 8.150 nan 0.000 0.452 171 V N -4.341 115.623 119.914 0.084 0.000 3.380 171 V HA 0.339 4.459 4.120 -0.000 0.000 0.307 171 V C 0.600 176.763 176.094 0.116 0.000 1.434 171 V CA 0.114 62.497 62.300 0.138 0.000 1.075 171 V CB -0.324 31.645 31.823 0.242 0.000 0.954 171 V HN 0.174 nan 8.190 nan 0.000 0.444 172 S N 0.000 115.747 115.700 0.078 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.235 58.200 0.059 0.000 1.107 172 S CB 0.000 63.228 63.200 0.047 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517