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_H 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 0.000 176.041 176.300 -0.431 0.000 1.140 1 M CA 0.000 55.078 55.300 -0.369 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.131 0.000 1.302 2 F N 0.514 120.479 119.950 0.025 0.000 2.556 2 F HA 0.793 5.320 4.527 0.000 0.000 0.327 2 F C -0.104 175.713 175.800 0.029 0.000 1.059 2 F CA -0.195 57.823 58.000 0.030 0.000 0.953 2 F CB 1.395 40.411 39.000 0.027 0.000 1.227 2 F HN 0.823 nan 8.300 nan 0.000 0.478 3 D N 0.025 120.577 120.400 0.254 0.000 2.569 3 D HA 0.552 5.192 4.640 0.000 0.000 0.266 3 D C 0.813 177.145 176.300 0.053 0.000 1.164 3 D CA -0.560 53.515 54.000 0.126 0.000 1.071 3 D CB 0.430 41.302 40.800 0.121 0.000 1.183 3 D HN 0.519 nan 8.370 nan 0.000 0.613 4 A N -0.763 121.986 122.820 -0.118 0.000 1.940 4 A HA -0.112 4.208 4.320 0.000 0.000 0.219 4 A C 1.866 179.299 177.584 -0.251 0.000 1.176 4 A CA 1.225 53.112 52.037 -0.249 0.000 0.631 4 A CB -1.067 17.665 19.000 -0.446 0.000 0.814 4 A HN 0.494 nan 8.150 nan 0.000 0.446 5 F N 0.756 120.713 119.950 0.012 0.000 2.098 5 F HA -0.101 4.426 4.527 0.000 0.000 0.294 5 F C 2.953 178.752 175.800 -0.000 0.000 1.107 5 F CA 1.795 59.796 58.000 0.001 0.000 1.234 5 F CB -1.267 37.735 39.000 0.004 0.000 1.002 5 F HN 0.324 nan 8.300 nan 0.000 0.472 6 T N -1.930 112.765 114.554 0.235 0.000 3.007 6 T HA -0.145 4.205 4.350 0.000 0.000 0.270 6 T C 1.840 176.521 174.700 -0.032 0.000 1.107 6 T CA 1.140 63.339 62.100 0.166 0.000 1.118 6 T CB -0.238 68.802 68.868 0.285 0.000 0.889 6 T HN -0.013 nan 8.240 nan 0.000 0.506 7 K N 1.383 121.717 120.400 -0.110 0.000 2.057 7 K HA 0.073 4.393 4.320 0.000 0.000 0.206 7 K C 2.188 178.601 176.600 -0.312 0.000 1.050 7 K CA 1.355 57.389 56.287 -0.423 0.000 0.935 7 K CB -1.066 31.314 32.500 -0.199 0.000 0.715 7 K HN 0.279 nan 8.250 nan 0.000 0.439 8 V N -0.283 119.549 119.914 -0.137 0.000 2.488 8 V HA -0.100 4.020 4.120 0.000 0.000 0.246 8 V C 1.955 178.007 176.094 -0.069 0.000 1.046 8 V CA 1.501 63.749 62.300 -0.087 0.000 1.053 8 V CB -0.022 31.785 31.823 -0.026 0.000 0.679 8 V HN 0.169 nan 8.190 nan 0.000 0.458 9 V N 1.269 121.161 119.914 -0.036 0.000 2.332 9 V HA -0.224 3.896 4.120 0.000 0.000 0.248 9 V C 2.889 178.957 176.094 -0.043 0.000 1.055 9 V CA 2.506 64.798 62.300 -0.013 0.000 1.038 9 V CB -0.695 31.146 31.823 0.030 0.000 0.651 9 V HN 0.843 nan 8.190 nan 0.000 0.450 10 S N -0.007 115.627 115.700 -0.110 0.000 2.383 10 S HA -0.292 4.178 4.470 0.000 0.000 0.227 10 S C 1.871 176.408 174.600 -0.106 0.000 1.026 10 S CA 1.657 59.787 58.200 -0.117 0.000 0.981 10 S CB -0.450 62.578 63.200 -0.288 0.000 0.818 10 S HN 0.718 nan 8.310 nan 0.000 0.472 11 Q N 1.373 121.090 119.800 -0.139 0.000 2.123 11 Q HA 0.181 4.521 4.340 0.000 0.000 0.199 11 Q C 2.617 178.587 176.000 -0.050 0.000 0.966 11 Q CA 1.285 57.034 55.803 -0.091 0.000 0.845 11 Q CB -0.571 28.109 28.738 -0.098 0.000 0.907 11 Q HN 0.744 nan 8.270 nan 0.000 0.439 12 A N 1.472 124.266 122.820 -0.043 0.000 1.877 12 A HA -0.277 4.043 4.320 0.000 0.000 0.216 12 A C 1.762 179.337 177.584 -0.014 0.000 1.186 12 A CA 1.881 53.904 52.037 -0.023 0.000 0.620 12 A CB -0.778 18.212 19.000 -0.016 0.000 0.822 12 A HN 0.427 nan 8.150 nan 0.000 0.443 13 D N -1.052 119.341 120.400 -0.012 0.000 2.123 13 D HA -0.131 4.509 4.640 0.000 0.000 0.196 13 D C 1.794 178.094 176.300 -0.001 0.000 0.992 13 D CA 1.916 55.915 54.000 -0.001 0.000 0.833 13 D CB -0.188 40.617 40.800 0.007 0.000 0.954 13 D HN 0.346 nan 8.370 nan 0.000 0.455 14 T N -0.628 113.923 114.554 -0.005 0.000 2.897 14 T HA -0.092 4.258 4.350 0.000 0.000 0.271 14 T C 1.573 176.272 174.700 -0.003 0.000 1.084 14 T CA 0.955 63.054 62.100 -0.002 0.000 1.123 14 T CB -0.107 68.758 68.868 -0.006 0.000 0.865 14 T HN 0.209 nan 8.240 nan 0.000 0.496 15 R N -0.176 120.321 120.500 -0.006 0.000 2.397 15 R HA 0.324 4.664 4.340 0.000 0.000 0.241 15 R C 1.536 177.835 176.300 -0.003 0.000 0.914 15 R CA 0.249 56.346 56.100 -0.005 0.000 1.071 15 R CB 0.489 30.784 30.300 -0.008 0.000 1.116 15 R HN 0.305 nan 8.270 nan 0.000 0.524 16 G N 1.837 110.636 108.800 -0.002 0.000 2.258 16 G HA2 -0.327 3.633 3.960 0.000 0.000 0.274 16 G HA3 -0.327 3.633 3.960 0.000 0.000 0.274 16 G C -0.311 174.588 174.900 -0.001 0.000 1.021 16 G CA 0.610 45.710 45.100 -0.000 0.000 0.798 16 G HN 0.413 nan 8.290 nan 0.000 0.507 17 E N -0.803 119.396 120.200 -0.003 0.000 2.235 17 E HA 0.676 5.026 4.350 0.000 0.000 0.265 17 E C 0.609 177.208 176.600 -0.003 0.000 0.940 17 E CA -1.021 55.377 56.400 -0.003 0.000 0.819 17 E CB 1.024 30.722 29.700 -0.004 0.000 1.206 17 E HN 0.290 nan 8.360 nan 0.000 0.409 18 M N 1.524 121.123 119.600 -0.002 0.000 2.274 18 M HA 0.224 4.704 4.480 0.000 0.000 0.344 18 M C -0.385 175.915 176.300 -0.000 0.000 1.161 18 M CA -0.983 54.316 55.300 -0.001 0.000 1.126 18 M CB 0.547 33.146 32.600 -0.001 0.000 1.522 18 M HN 0.277 nan 8.290 nan 0.000 0.461 19 L N 2.142 123.366 121.223 0.002 0.000 2.559 19 L HA -0.017 4.323 4.340 0.000 0.000 0.282 19 L C 0.690 177.562 176.870 0.004 0.000 1.232 19 L CA 0.682 55.525 54.840 0.004 0.000 0.885 19 L CB 0.432 42.499 42.059 0.013 0.000 1.131 19 L HN 0.831 nan 8.230 nan 0.000 0.498 20 S N 1.226 116.927 115.700 0.003 0.000 2.601 20 S HA 0.086 4.556 4.470 0.000 0.000 0.271 20 S C 1.214 175.817 174.600 0.005 0.000 1.305 20 S CA 0.020 58.221 58.200 0.002 0.000 1.022 20 S CB 1.186 64.386 63.200 -0.000 0.000 0.940 20 S HN 0.729 nan 8.310 nan 0.000 0.525 21 T N 1.773 116.330 114.554 0.004 0.000 2.822 21 T HA -0.145 4.206 4.350 0.000 0.000 0.270 21 T C 1.863 176.567 174.700 0.007 0.000 1.064 21 T CA 1.892 63.995 62.100 0.005 0.000 1.131 21 T CB -0.999 67.871 68.868 0.003 0.000 0.858 21 T HN 0.839 nan 8.240 nan 0.000 0.483 22 A N 0.316 123.138 122.820 0.004 0.000 1.873 22 A HA -0.082 4.238 4.320 0.000 0.000 0.215 22 A C 2.234 179.821 177.584 0.006 0.000 1.186 22 A CA 1.729 53.768 52.037 0.003 0.000 0.616 22 A CB -0.666 18.334 19.000 0.000 0.000 0.823 22 A HN 0.583 nan 8.150 nan 0.000 0.442 23 Q N -0.396 119.408 119.800 0.006 0.000 2.084 23 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 23 Q C 1.963 177.978 176.000 0.025 0.000 0.978 23 Q CA 1.619 57.428 55.803 0.010 0.000 0.844 23 Q CB -0.276 28.467 28.738 0.008 0.000 0.898 23 Q HN 0.739 nan 8.270 nan 0.000 0.426 24 I N 0.796 121.382 120.570 0.027 0.000 2.394 24 I HA -0.253 3.917 4.170 0.000 0.000 0.251 24 I C 1.249 177.389 176.117 0.039 0.000 1.136 24 I CA 0.836 62.159 61.300 0.039 0.000 1.425 24 I CB -0.316 37.700 38.000 0.026 0.000 1.079 24 I HN 0.197 nan 8.210 nan 0.000 0.425 25 D N 1.345 121.760 120.400 0.025 0.000 2.144 25 D HA -0.117 4.524 4.640 0.000 0.000 0.200 25 D C 2.290 178.602 176.300 0.021 0.000 0.978 25 D CA 1.463 55.475 54.000 0.021 0.000 0.833 25 D CB -0.121 40.686 40.800 0.012 0.000 0.961 25 D HN 0.315 nan 8.370 nan 0.000 0.470 26 A N 0.823 123.653 122.820 0.016 0.000 1.877 26 A HA -0.119 4.201 4.320 0.000 0.000 0.216 26 A C 2.353 179.943 177.584 0.010 0.000 1.186 26 A CA 0.898 52.938 52.037 0.006 0.000 0.620 26 A CB -0.860 18.137 19.000 -0.004 0.000 0.822 26 A HN 0.211 nan 8.150 nan 0.000 0.443 27 L N -0.629 120.615 121.223 0.035 0.000 2.187 27 L HA -0.160 4.180 4.340 0.000 0.000 0.213 27 L C 2.809 179.745 176.870 0.110 0.000 1.100 27 L CA 1.318 56.201 54.840 0.072 0.000 0.765 27 L CB -0.380 41.801 42.059 0.203 0.000 0.904 27 L HN 0.411 nan 8.230 nan 0.000 0.437 28 S N -0.730 115.020 115.700 0.083 0.000 2.383 28 S HA -0.182 4.288 4.470 0.000 0.000 0.227 28 S C 1.937 176.564 174.600 0.045 0.000 1.026 28 S CA 1.119 59.361 58.200 0.070 0.000 0.981 28 S CB 0.014 63.241 63.200 0.045 0.000 0.818 28 S HN 0.465 nan 8.310 nan 0.000 0.472 29 Q N 0.343 120.158 119.800 0.025 0.000 2.084 29 Q HA -0.155 4.186 4.340 0.000 0.000 0.202 29 Q C 2.260 178.262 176.000 0.004 0.000 0.978 29 Q CA 1.760 57.570 55.803 0.011 0.000 0.844 29 Q CB -0.348 28.391 28.738 0.001 0.000 0.898 29 Q HN 0.724 nan 8.270 nan 0.000 0.426 30 M N -0.179 119.416 119.600 -0.007 0.000 2.117 30 M HA -0.127 4.353 4.480 0.000 0.000 0.262 30 M C 1.857 178.155 176.300 -0.003 0.000 1.065 30 M CA 1.499 56.779 55.300 -0.034 0.000 1.114 30 M CB -0.192 32.345 32.600 -0.106 0.000 1.361 30 M HN -0.053 nan 8.290 nan 0.000 0.408 31 V N 1.442 121.386 119.914 0.051 0.000 2.407 31 V HA -0.218 3.903 4.120 0.000 0.000 0.248 31 V C 2.919 179.037 176.094 0.041 0.000 1.055 31 V CA 1.852 64.201 62.300 0.083 0.000 1.049 31 V CB -1.611 30.288 31.823 0.126 0.000 0.662 31 V HN 0.721 nan 8.190 nan 0.000 0.455 32 A N -0.161 122.676 122.820 0.029 0.000 1.933 32 A HA -0.179 4.141 4.320 0.000 0.000 0.218 32 A C 1.946 179.537 177.584 0.012 0.000 1.175 32 A CA 1.567 53.615 52.037 0.019 0.000 0.628 32 A CB -0.253 18.756 19.000 0.015 0.000 0.814 32 A HN 0.628 nan 8.150 nan 0.000 0.444 33 E N 0.358 120.562 120.200 0.006 0.000 2.465 33 E HA 0.015 4.366 4.350 0.000 0.000 0.195 33 E C 1.628 178.229 176.600 0.000 0.000 1.028 33 E CA 0.607 57.008 56.400 0.003 0.000 0.899 33 E CB -0.045 29.655 29.700 -0.001 0.000 1.032 33 E HN 0.749 nan 8.360 nan 0.000 0.468 34 S N 1.175 116.875 115.700 -0.000 0.000 2.400 34 S HA -0.243 4.227 4.470 0.000 0.000 0.232 34 S C 1.659 176.257 174.600 -0.002 0.000 1.025 34 S CA 1.351 59.545 58.200 -0.010 0.000 0.993 34 S CB -0.492 62.705 63.200 -0.005 0.000 0.808 34 S HN 0.300 nan 8.310 nan 0.000 0.478 35 N N 1.656 120.361 118.700 0.008 0.000 2.104 35 N HA -0.105 4.636 4.740 0.000 0.000 0.190 35 N C 1.865 177.388 175.510 0.021 0.000 1.024 35 N CA 1.539 54.599 53.050 0.016 0.000 0.853 35 N CB -0.186 38.311 38.487 0.017 0.000 1.008 35 N HN 0.523 nan 8.380 nan 0.000 0.424 36 K N 0.773 121.184 120.400 0.018 0.000 2.097 36 K HA -0.156 4.164 4.320 0.000 0.000 0.206 36 K C 2.125 178.744 176.600 0.032 0.000 1.049 36 K CA 0.813 57.114 56.287 0.024 0.000 0.933 36 K CB -0.094 32.417 32.500 0.019 0.000 0.717 36 K HN 0.181 nan 8.250 nan 0.000 0.442 37 R N 1.436 121.951 120.500 0.024 0.000 2.073 37 R HA -0.089 4.251 4.340 0.000 0.000 0.234 37 R C 2.126 178.460 176.300 0.057 0.000 1.134 37 R CA 1.161 57.281 56.100 0.034 0.000 0.952 37 R CB -0.233 30.067 30.300 -0.000 0.000 0.850 37 R HN 0.118 nan 8.270 nan 0.000 0.433 38 L N 0.658 121.909 121.223 0.046 0.000 2.201 38 L HA -0.153 4.187 4.340 0.000 0.000 0.212 38 L C 1.913 178.836 176.870 0.088 0.000 1.105 38 L CA 0.906 55.797 54.840 0.085 0.000 0.775 38 L CB -0.462 41.638 42.059 0.068 0.000 0.913 38 L HN 0.258 nan 8.230 nan 0.000 0.440 39 D N 0.042 120.480 120.400 0.064 0.000 2.103 39 D HA -0.136 4.504 4.640 0.000 0.000 0.199 39 D C 2.323 178.663 176.300 0.066 0.000 0.978 39 D CA 1.752 55.787 54.000 0.058 0.000 0.829 39 D CB -0.074 40.753 40.800 0.044 0.000 0.981 39 D HN 0.282 nan 8.370 nan 0.000 0.464 40 V N -0.533 119.425 119.914 0.072 0.000 2.469 40 V HA -0.178 3.942 4.120 0.000 0.000 0.251 40 V C 2.312 178.465 176.094 0.098 0.000 1.064 40 V CA 1.284 63.634 62.300 0.083 0.000 1.066 40 V CB -0.916 30.962 31.823 0.091 0.000 0.667 40 V HN -0.008 nan 8.190 nan 0.000 0.461 41 V N 1.549 121.531 119.914 0.113 0.000 2.379 41 V HA -0.168 3.952 4.120 0.000 0.000 0.245 41 V C 2.638 178.788 176.094 0.093 0.000 1.044 41 V CA 2.461 64.836 62.300 0.125 0.000 1.036 41 V CB -1.075 30.868 31.823 0.200 0.000 0.664 41 V HN 0.711 nan 8.190 nan 0.000 0.453 42 N N 0.451 119.203 118.700 0.087 0.000 2.142 42 N HA -0.151 4.589 4.740 0.000 0.000 0.186 42 N C 1.961 177.501 175.510 0.050 0.000 1.023 42 N CA 1.514 54.602 53.050 0.063 0.000 0.852 42 N CB -0.143 38.380 38.487 0.060 0.000 0.998 42 N HN 0.366 nan 8.380 nan 0.000 0.424 43 R N -0.220 120.313 120.500 0.054 0.000 2.092 43 R HA 0.070 4.410 4.340 0.000 0.000 0.231 43 R C 2.138 178.467 176.300 0.049 0.000 1.119 43 R CA 1.148 57.276 56.100 0.047 0.000 0.970 43 R CB -0.219 30.110 30.300 0.047 0.000 0.864 43 R HN 0.341 nan 8.270 nan 0.000 0.440 44 I N 0.064 120.672 120.570 0.063 0.000 2.286 44 I HA -0.201 3.969 4.170 0.000 0.000 0.245 44 I C 1.908 178.053 176.117 0.047 0.000 1.104 44 I CA 1.247 62.590 61.300 0.071 0.000 1.397 44 I CB -0.391 37.672 38.000 0.104 0.000 1.072 44 I HN 0.160 nan 8.210 nan 0.000 0.417 45 T N -0.004 114.571 114.554 0.034 0.000 2.788 45 T HA -0.137 4.214 4.350 0.000 0.000 0.268 45 T C 2.016 176.723 174.700 0.012 0.000 1.044 45 T CA 1.545 63.652 62.100 0.012 0.000 1.139 45 T CB -0.169 68.703 68.868 0.007 0.000 0.867 45 T HN 0.215 nan 8.240 nan 0.000 0.454 46 S N 1.518 117.229 115.700 0.020 0.000 2.474 46 S HA -0.001 4.469 4.470 0.000 0.000 0.235 46 S C 1.203 175.812 174.600 0.015 0.000 0.997 46 S CA 0.699 58.909 58.200 0.016 0.000 0.949 46 S CB -0.219 62.993 63.200 0.020 0.000 0.766 46 S HN 0.546 nan 8.310 nan 0.000 0.517 47 N N 0.001 118.712 118.700 0.018 0.000 2.291 47 N HA 0.402 5.142 4.740 0.000 0.000 0.244 47 N C 1.054 176.573 175.510 0.016 0.000 1.216 47 N CA 0.307 53.367 53.050 0.016 0.000 0.879 47 N CB 0.469 38.966 38.487 0.018 0.000 1.167 47 N HN 0.208 nan 8.380 nan 0.000 0.515 48 A N 0.193 123.021 122.820 0.014 0.000 1.892 48 A HA -0.187 4.133 4.320 0.000 0.000 0.218 48 A C 2.235 179.825 177.584 0.010 0.000 1.188 48 A CA 1.845 53.889 52.037 0.012 0.000 0.631 48 A CB -0.693 18.306 19.000 -0.003 0.000 0.822 48 A HN 0.269 nan 8.150 nan 0.000 0.447 49 S N -0.692 115.012 115.700 0.006 0.000 2.359 49 S HA -0.156 4.314 4.470 0.000 0.000 0.224 49 S C 2.103 176.706 174.600 0.006 0.000 1.035 49 S CA 1.945 60.149 58.200 0.007 0.000 1.018 49 S CB -0.607 62.597 63.200 0.006 0.000 0.876 49 S HN 0.726 nan 8.310 nan 0.000 0.448 50 T N 2.285 116.842 114.554 0.005 0.000 2.746 50 T HA 0.003 4.354 4.350 0.000 0.000 0.267 50 T C 1.755 176.452 174.700 -0.004 0.000 1.039 50 T CA 1.180 63.280 62.100 0.001 0.000 1.142 50 T CB -0.409 68.460 68.868 0.001 0.000 0.866 50 T HN 0.283 nan 8.240 nan 0.000 0.444 51 I N 0.656 121.226 120.570 0.000 0.000 2.226 51 I HA -0.166 4.004 4.170 0.000 0.000 0.245 51 I C 2.431 178.542 176.117 -0.011 0.000 1.100 51 I CA 0.942 62.239 61.300 -0.005 0.000 1.374 51 I CB -0.382 37.628 38.000 0.016 0.000 1.057 51 I HN 0.093 nan 8.210 nan 0.000 0.413 52 V N 0.615 120.529 119.914 -0.000 0.000 2.244 52 V HA -0.258 3.862 4.120 0.000 0.000 0.244 52 V C 2.601 178.682 176.094 -0.021 0.000 1.042 52 V CA 2.182 64.479 62.300 -0.005 0.000 1.006 52 V CB -0.887 30.943 31.823 0.010 0.000 0.641 52 V HN 0.577 nan 8.190 nan 0.000 0.446 53 S N 0.787 116.482 115.700 -0.008 0.000 2.370 53 S HA -0.298 4.172 4.470 0.000 0.000 0.226 53 S C 1.709 176.294 174.600 -0.025 0.000 1.033 53 S CA 2.201 60.399 58.200 -0.004 0.000 1.011 53 S CB -1.004 62.202 63.200 0.011 0.000 0.852 53 S HN 0.702 nan 8.310 nan 0.000 0.457 54 N N 2.105 120.787 118.700 -0.029 0.000 2.188 54 N HA 0.091 4.832 4.740 0.000 0.000 0.184 54 N C 1.993 177.459 175.510 -0.073 0.000 1.018 54 N CA 1.011 54.037 53.050 -0.040 0.000 0.858 54 N CB -0.404 38.064 38.487 -0.033 0.000 0.989 54 N HN 0.574 nan 8.380 nan 0.000 0.426 55 A N 0.962 123.730 122.820 -0.086 0.000 1.898 55 A HA 0.043 4.363 4.320 0.000 0.000 0.216 55 A C 2.286 179.742 177.584 -0.214 0.000 1.181 55 A CA 1.578 53.541 52.037 -0.123 0.000 0.620 55 A CB -0.854 18.087 19.000 -0.099 0.000 0.819 55 A HN 0.331 nan 8.150 nan 0.000 0.442 56 A N -0.203 122.473 122.820 -0.241 0.000 1.877 56 A HA -0.166 4.154 4.320 0.000 0.000 0.216 56 A C 2.220 179.470 177.584 -0.557 0.000 1.186 56 A CA 1.862 53.596 52.037 -0.504 0.000 0.620 56 A CB -0.543 18.297 19.000 -0.266 0.000 0.822 56 A HN 0.531 nan 8.150 nan 0.000 0.443 57 R N -0.402 119.988 120.500 -0.183 0.000 2.096 57 R HA -0.168 4.172 4.340 0.000 0.000 0.240 57 R C 2.554 178.810 176.300 -0.073 0.000 1.139 57 R CA 2.033 58.111 56.100 -0.036 0.000 0.952 57 R CB -0.435 29.867 30.300 0.003 0.000 0.854 57 R HN 0.516 nan 8.270 nan 0.000 0.436 58 S N -0.136 115.496 115.700 -0.113 0.000 2.382 58 S HA -0.127 4.343 4.470 0.000 0.000 0.228 58 S C 1.840 176.369 174.600 -0.117 0.000 1.027 58 S CA 1.232 59.379 58.200 -0.089 0.000 0.991 58 S CB -0.280 62.870 63.200 -0.085 0.000 0.823 58 S HN 0.369 nan 8.310 nan 0.000 0.469 59 L N 0.595 121.671 121.223 -0.246 0.000 2.046 59 L HA 0.095 4.435 4.340 0.000 0.000 0.208 59 L C 1.789 178.585 176.870 -0.123 0.000 1.077 59 L CA 1.918 56.607 54.840 -0.252 0.000 0.747 59 L CB -0.857 40.951 42.059 -0.418 0.000 0.896 59 L HN 0.305 nan 8.230 nan 0.000 0.432 60 F N 0.033 119.981 119.950 -0.003 0.000 2.259 60 F HA 0.035 4.563 4.527 0.000 0.000 0.298 60 F C 2.551 178.351 175.800 -0.000 0.000 1.088 60 F CA 0.608 58.608 58.000 0.000 0.000 1.358 60 F CB -1.650 37.353 39.000 0.005 0.000 1.040 60 F HN 0.198 nan 8.300 nan 0.000 0.505 61 A N -0.048 122.861 122.820 0.149 0.000 1.930 61 A HA -0.149 4.171 4.320 0.000 0.000 0.217 61 A C 2.131 179.749 177.584 0.056 0.000 1.175 61 A CA 1.533 53.621 52.037 0.085 0.000 0.627 61 A CB -0.592 18.436 19.000 0.047 0.000 0.815 61 A HN 0.419 nan 8.150 nan 0.000 0.443 62 E N -0.365 119.859 120.200 0.039 0.000 2.170 62 E HA -0.050 4.301 4.350 0.000 0.000 0.191 62 E C 0.154 176.776 176.600 0.037 0.000 0.981 62 E CA 0.557 56.971 56.400 0.023 0.000 0.830 62 E CB 0.037 29.737 29.700 -0.000 0.000 0.775 62 E HN 0.676 nan 8.360 nan 0.000 0.470 63 Q N 0.543 120.383 119.800 0.067 0.000 2.788 63 Q HA 0.168 4.508 4.340 0.000 0.000 0.261 63 Q C -2.262 173.799 176.000 0.102 0.000 1.029 63 Q CA -1.596 54.250 55.803 0.073 0.000 0.848 63 Q CB 1.414 30.195 28.738 0.073 0.000 1.185 63 Q HN 0.045 nan 8.270 nan 0.000 0.482 64 P HA -0.255 nan 4.420 nan 0.000 0.218 64 P C 1.525 178.839 177.300 0.024 0.000 1.149 64 P CA 1.242 64.374 63.100 0.052 0.000 0.817 64 P CB 0.202 31.919 31.700 0.030 0.000 0.785 65 Q N 0.131 119.943 119.800 0.019 0.000 2.297 65 Q HA -0.146 4.194 4.340 0.000 0.000 0.208 65 Q C 1.889 177.891 176.000 0.003 0.000 0.981 65 Q CA 1.378 57.182 55.803 0.001 0.000 0.876 65 Q CB -1.406 27.334 28.738 0.002 0.000 0.921 65 Q HN 0.313 nan 8.270 nan 0.000 0.446 66 L N 0.865 122.107 121.223 0.032 0.000 2.201 66 L HA -0.055 4.285 4.340 0.000 0.000 0.212 66 L C 2.308 179.154 176.870 -0.040 0.000 1.105 66 L CA 1.111 55.972 54.840 0.034 0.000 0.775 66 L CB -0.281 41.863 42.059 0.141 0.000 0.913 66 L HN 0.322 nan 8.230 nan 0.000 0.440 67 I N -3.993 116.532 120.570 -0.075 0.000 4.082 67 I HA 0.347 4.518 4.170 0.000 0.000 0.337 67 I C 1.045 177.145 176.117 -0.028 0.000 1.352 67 I CA -0.493 60.745 61.300 -0.104 0.000 1.097 67 I CB -0.088 37.770 38.000 -0.236 0.000 1.048 67 I HN -0.079 nan 8.210 nan 0.000 0.393 68 A N 2.473 125.253 122.820 -0.066 0.000 2.386 68 A HA 0.481 4.801 4.320 0.000 0.000 0.248 68 A C -2.317 175.076 177.584 -0.318 0.000 1.082 68 A CA -1.018 50.935 52.037 -0.141 0.000 0.789 68 A CB -0.621 18.314 19.000 -0.109 0.000 1.025 68 A HN 0.093 nan 8.150 nan 0.000 0.490 69 P HA 0.211 nan 4.420 nan 0.000 0.262 69 P C 1.033 177.999 177.300 -0.557 0.000 1.182 69 P CA 2.020 64.379 63.100 -1.236 0.000 0.761 69 P CB 0.531 31.704 31.700 -0.878 0.000 0.795 70 G N 1.672 110.256 108.800 -0.361 0.000 2.217 70 G HA2 -0.166 3.794 3.960 0.000 0.000 0.246 70 G HA3 -0.166 3.794 3.960 0.000 0.000 0.246 70 G C 0.655 175.554 174.900 -0.001 0.000 0.990 70 G CA -0.123 44.933 45.100 -0.074 0.000 0.627 70 G HN 0.884 nan 8.290 nan 0.000 0.522 74 Y N 2.504 122.734 120.300 -0.117 0.000 2.304 74 Y HA 0.487 5.037 4.550 0.000 0.000 0.327 74 Y C 0.678 176.534 175.900 -0.073 0.000 1.209 74 Y CA 1.144 59.181 58.100 -0.106 0.000 1.299 74 Y CB 0.734 39.146 38.460 -0.080 0.000 1.249 74 Y HN 1.407 nan 8.280 nan 0.000 0.519 75 T N 1.070 114.984 114.554 -1.066 0.000 0.541 75 T HA -0.167 4.183 4.350 0.000 0.000 0.774 75 T C 0.400 174.889 174.700 -0.353 0.000 0.992 75 T CA 0.005 61.640 62.100 -0.774 0.000 4.077 75 T CB -1.651 66.898 68.868 -0.532 0.000 2.303 75 T HN 0.813 nan 8.240 nan 0.000 0.398 76 S N 1.318 116.869 115.700 -0.250 0.000 2.359 76 S HA -0.182 4.288 4.470 0.000 0.000 0.224 76 S C 2.022 176.562 174.600 -0.100 0.000 1.035 76 S CA 1.586 59.700 58.200 -0.143 0.000 1.018 76 S CB -0.475 62.664 63.200 -0.102 0.000 0.876 76 S HN 0.866 nan 8.310 nan 0.000 0.448 77 R N 1.217 121.660 120.500 -0.095 0.000 2.105 77 R HA -0.044 4.296 4.340 0.000 0.000 0.239 77 R C 2.236 178.510 176.300 -0.044 0.000 1.135 77 R CA 1.216 57.282 56.100 -0.056 0.000 0.967 77 R CB -0.125 30.145 30.300 -0.049 0.000 0.861 77 R HN 0.299 nan 8.270 nan 0.000 0.442 78 R N -0.227 120.233 120.500 -0.067 0.000 2.119 78 R HA -0.073 4.267 4.340 0.000 0.000 0.222 78 R C 2.215 178.499 176.300 -0.026 0.000 1.088 78 R CA 1.189 57.266 56.100 -0.038 0.000 0.984 78 R CB -0.263 30.010 30.300 -0.045 0.000 0.884 78 R HN 0.249 nan 8.270 nan 0.000 0.447 79 M N 0.891 120.456 119.600 -0.059 0.000 2.156 79 M HA 0.017 4.498 4.480 0.000 0.000 0.264 79 M C 2.084 178.400 176.300 0.027 0.000 1.067 79 M CA 1.604 56.883 55.300 -0.036 0.000 1.131 79 M CB -0.320 32.226 32.600 -0.091 0.000 1.368 79 M HN 0.056 nan 8.290 nan 0.000 0.416 80 A N -0.101 122.723 122.820 0.007 0.000 1.933 80 A HA 0.084 4.404 4.320 0.000 0.000 0.218 80 A C 2.364 179.972 177.584 0.040 0.000 1.175 80 A CA 1.955 54.006 52.037 0.023 0.000 0.628 80 A CB -1.375 17.628 19.000 0.006 0.000 0.814 80 A HN 0.662 nan 8.150 nan 0.000 0.444 81 A N -1.240 121.603 122.820 0.038 0.000 1.930 81 A HA -0.152 4.169 4.320 0.000 0.000 0.217 81 A C 2.367 180.000 177.584 0.080 0.000 1.175 81 A CA 1.509 53.579 52.037 0.055 0.000 0.627 81 A CB -1.348 17.683 19.000 0.052 0.000 0.815 81 A HN 0.750 nan 8.150 nan 0.000 0.443 82 C N -0.289 119.064 119.300 0.087 0.000 2.432 82 C HA -0.061 4.399 4.460 0.000 0.000 0.277 82 C C 2.621 177.679 174.990 0.113 0.000 1.249 82 C CA 1.248 60.334 59.018 0.113 0.000 1.725 82 C CB -1.562 26.279 27.740 0.167 0.000 2.028 82 C HN 0.588 nan 8.230 nan 0.000 0.477 83 L N 0.482 121.774 121.223 0.115 0.000 2.131 83 L HA -0.129 4.211 4.340 0.000 0.000 0.210 83 L C 3.023 179.933 176.870 0.067 0.000 1.092 83 L CA 1.725 56.619 54.840 0.091 0.000 0.759 83 L CB -0.867 41.245 42.059 0.088 0.000 0.903 83 L HN 0.408 nan 8.230 nan 0.000 0.435 84 R N 0.322 120.862 120.500 0.067 0.000 2.075 84 R HA -0.167 4.173 4.340 0.000 0.000 0.232 84 R C 1.763 178.106 176.300 0.072 0.000 1.126 84 R CA 1.818 57.953 56.100 0.059 0.000 0.963 84 R CB -0.131 30.202 30.300 0.055 0.000 0.858 84 R HN 0.309 nan 8.270 nan 0.000 0.435 85 D N 0.360 120.817 120.400 0.095 0.000 2.097 85 D HA -0.182 4.459 4.640 0.000 0.000 0.195 85 D C 2.027 178.390 176.300 0.105 0.000 0.989 85 D CA 1.376 55.449 54.000 0.122 0.000 0.827 85 D CB -0.151 40.762 40.800 0.190 0.000 0.966 85 D HN 0.230 nan 8.370 nan 0.000 0.456 86 M N 0.249 119.900 119.600 0.085 0.000 2.080 86 M HA -0.175 4.305 4.480 0.000 0.000 0.260 86 M C 2.248 178.586 176.300 0.062 0.000 1.068 86 M CA 1.311 56.652 55.300 0.069 0.000 1.109 86 M CB -0.728 31.895 32.600 0.038 0.000 1.342 86 M HN 0.114 nan 8.290 nan 0.000 0.405 87 E N 0.965 121.193 120.200 0.047 0.000 2.077 87 E HA -0.171 4.179 4.350 0.000 0.000 0.193 87 E C 1.970 178.576 176.600 0.010 0.000 0.989 87 E CA 1.072 57.485 56.400 0.023 0.000 0.800 87 E CB -0.032 29.678 29.700 0.016 0.000 0.746 87 E HN 0.477 nan 8.360 nan 0.000 0.452 88 I N 0.748 121.346 120.570 0.046 0.000 2.226 88 I HA -0.286 3.885 4.170 0.000 0.000 0.245 88 I C 2.355 178.550 176.117 0.129 0.000 1.100 88 I CA 0.971 62.324 61.300 0.089 0.000 1.374 88 I CB -0.142 37.935 38.000 0.128 0.000 1.057 88 I HN 0.225 nan 8.210 nan 0.000 0.413 89 I N -0.063 120.564 120.570 0.095 0.000 2.226 89 I HA -0.299 3.872 4.170 0.000 0.000 0.245 89 I C 2.465 178.590 176.117 0.013 0.000 1.100 89 I CA 1.060 62.407 61.300 0.077 0.000 1.374 89 I CB -0.222 37.832 38.000 0.090 0.000 1.057 89 I HN 0.233 nan 8.210 nan 0.000 0.413 90 L N 1.101 122.334 121.223 0.016 0.000 2.017 90 L HA -0.219 4.122 4.340 0.000 0.000 0.208 90 L C 2.660 179.432 176.870 -0.163 0.000 1.073 90 L CA 1.823 56.654 54.840 -0.016 0.000 0.745 90 L CB -0.650 41.438 42.059 0.049 0.000 0.894 90 L HN 0.093 nan 8.230 nan 0.000 0.432 91 R N -1.957 118.399 120.500 -0.239 0.000 2.083 91 R HA -0.247 4.094 4.340 0.000 0.000 0.237 91 R C 2.286 178.032 176.300 -0.922 0.000 1.137 91 R CA 2.141 57.911 56.100 -0.549 0.000 0.951 91 R CB -0.569 29.378 30.300 -0.588 0.000 0.851 91 R HN 0.430 nan 8.270 nan 0.000 0.434 92 Y N -0.509 119.457 120.300 -0.556 0.000 2.352 92 Y HA -0.118 4.432 4.550 0.000 0.000 0.292 92 Y C 2.199 177.902 175.900 -0.328 0.000 1.136 92 Y CA 1.007 58.834 58.100 -0.454 0.000 1.227 92 Y CB 0.014 38.343 38.460 -0.218 0.000 0.991 92 Y HN -0.085 nan 8.280 nan 0.000 0.545 93 V N -0.324 119.455 119.914 -0.226 0.000 2.358 93 V HA -0.280 3.840 4.120 0.000 0.000 0.246 93 V C 2.449 178.383 176.094 -0.266 0.000 1.047 93 V CA 2.385 64.490 62.300 -0.325 0.000 1.035 93 V CB -1.006 30.464 31.823 -0.587 0.000 0.658 93 V HN 0.629 nan 8.190 nan 0.000 0.452 94 T N -2.854 111.568 114.554 -0.221 0.000 2.915 94 T HA -0.204 4.146 4.350 0.000 0.000 0.269 94 T C 1.852 176.578 174.700 0.043 0.000 1.071 94 T CA 1.250 63.300 62.100 -0.083 0.000 1.132 94 T CB -0.445 68.376 68.868 -0.079 0.000 0.878 94 T HN 0.387 nan 8.240 nan 0.000 0.479 95 Y N 2.130 122.342 120.300 -0.147 0.000 2.200 95 Y HA 0.279 4.829 4.550 0.000 0.000 0.290 95 Y C 3.101 178.961 175.900 -0.067 0.000 1.137 95 Y CA -0.039 57.988 58.100 -0.122 0.000 1.163 95 Y CB -1.420 36.941 38.460 -0.165 0.000 0.988 95 Y HN 0.367 nan 8.280 nan 0.000 0.518 96 A N -0.493 122.297 122.820 -0.050 0.000 1.933 96 A HA -0.113 4.207 4.320 0.000 0.000 0.218 96 A C 2.487 179.906 177.584 -0.274 0.000 1.175 96 A CA 1.839 53.671 52.037 -0.341 0.000 0.628 96 A CB -1.063 17.381 19.000 -0.928 0.000 0.814 96 A HN 0.236 nan 8.150 nan 0.000 0.444 97 V N -1.392 118.461 119.914 -0.102 0.000 2.358 97 V HA -0.199 3.921 4.120 0.000 0.000 0.246 97 V C 2.257 178.448 176.094 0.162 0.000 1.047 97 V CA 1.915 64.307 62.300 0.154 0.000 1.035 97 V CB -0.962 30.973 31.823 0.186 0.000 0.658 97 V HN 0.651 nan 8.190 nan 0.000 0.452 98 F N 1.633 121.598 119.950 0.025 0.000 2.186 98 F HA -0.063 4.465 4.527 0.000 0.000 0.299 98 F C 2.147 177.956 175.800 0.014 0.000 1.090 98 F CA 1.450 59.466 58.000 0.028 0.000 1.307 98 F CB -0.246 38.774 39.000 0.033 0.000 1.019 98 F HN 0.070 nan 8.300 nan 0.000 0.489 99 A N -0.344 122.587 122.820 0.186 0.000 2.132 99 A HA 0.340 4.660 4.320 0.000 0.000 0.213 99 A C 1.937 179.512 177.584 -0.015 0.000 1.154 99 A CA 0.770 52.853 52.037 0.076 0.000 0.753 99 A CB -1.225 17.858 19.000 0.138 0.000 0.826 99 A HN 0.970 nan 8.150 nan 0.000 0.469 100 G N -0.913 107.895 108.800 0.015 0.000 2.155 100 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 100 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 100 G C -0.155 174.795 174.900 0.083 0.000 0.983 100 G CA 0.695 45.812 45.100 0.029 0.000 0.676 100 G HN 0.774 nan 8.290 nan 0.000 0.528 101 D N -1.886 118.569 120.400 0.091 0.000 2.756 101 D HA 0.712 5.352 4.640 0.000 0.000 0.226 101 D C 0.766 177.103 176.300 0.062 0.000 1.186 101 D CA 0.299 54.372 54.000 0.121 0.000 0.845 101 D CB 0.982 41.857 40.800 0.124 0.000 1.610 101 D HN 0.440 nan 8.370 nan 0.000 0.465 102 A N 1.466 124.369 122.820 0.139 0.000 2.251 102 A HA 0.079 4.399 4.320 0.000 0.000 0.209 102 A C 1.808 179.419 177.584 0.045 0.000 1.187 102 A CA 0.956 53.027 52.037 0.057 0.000 0.823 102 A CB -0.546 18.602 19.000 0.247 0.000 0.846 102 A HN 0.526 nan 8.150 nan 0.000 0.486 103 S N -0.201 115.549 115.700 0.084 0.000 2.359 103 S HA -0.191 4.279 4.470 0.000 0.000 0.224 103 S C 1.777 176.386 174.600 0.016 0.000 1.035 103 S CA 1.374 59.612 58.200 0.064 0.000 1.018 103 S CB -1.171 62.085 63.200 0.093 0.000 0.876 103 S HN 0.493 nan 8.310 nan 0.000 0.448 104 V N 1.566 121.496 119.914 0.027 0.000 2.392 104 V HA -0.124 3.996 4.120 0.000 0.000 0.249 104 V C 2.309 178.461 176.094 0.096 0.000 1.059 104 V CA 2.068 64.412 62.300 0.073 0.000 1.051 104 V CB -0.546 31.354 31.823 0.129 0.000 0.658 104 V HN 0.559 nan 8.190 nan 0.000 0.455 105 L N 0.035 121.286 121.223 0.047 0.000 2.044 105 L HA -0.039 4.301 4.340 0.000 0.000 0.205 105 L C 2.490 179.316 176.870 -0.073 0.000 1.075 105 L CA 2.028 56.865 54.840 -0.005 0.000 0.747 105 L CB -0.949 41.075 42.059 -0.057 0.000 0.903 105 L HN 0.302 nan 8.230 nan 0.000 0.435 106 E N 0.205 120.385 120.200 -0.034 0.000 2.031 106 E HA -0.203 4.147 4.350 0.000 0.000 0.193 106 E C 1.884 178.444 176.600 -0.066 0.000 0.994 106 E CA 1.630 58.009 56.400 -0.034 0.000 0.800 106 E CB -0.392 29.312 29.700 0.007 0.000 0.752 106 E HN 0.596 nan 8.360 nan 0.000 0.447 107 D N 0.390 120.755 120.400 -0.059 0.000 2.084 107 D HA -0.098 4.543 4.640 0.000 0.000 0.196 107 D C 1.908 178.139 176.300 -0.115 0.000 0.985 107 D CA 1.035 54.991 54.000 -0.074 0.000 0.826 107 D CB -0.267 40.495 40.800 -0.063 0.000 0.978 107 D HN 0.069 nan 8.370 nan 0.000 0.456 108 R N -0.916 119.496 120.500 -0.148 0.000 2.310 108 R HA 0.171 4.511 4.340 0.000 0.000 0.202 108 R C 1.461 177.460 176.300 -0.503 0.000 0.933 108 R CA -0.020 55.942 56.100 -0.231 0.000 1.054 108 R CB 0.307 30.553 30.300 -0.090 0.000 0.985 108 R HN 0.212 nan 8.270 nan 0.000 0.489 109 C N -1.124 117.878 119.300 -0.497 0.000 2.726 109 C HA 0.250 4.711 4.460 0.000 0.000 0.380 109 C C 1.897 176.718 174.990 -0.282 0.000 1.691 109 C CA -0.220 58.471 59.018 -0.545 0.000 2.388 109 C CB -0.319 26.985 27.740 -0.726 0.000 2.227 109 C HN 0.346 nan 8.230 nan 0.000 0.647 110 L N 1.850 122.957 121.223 -0.194 0.000 2.291 110 L HA 0.050 4.390 4.340 0.000 0.000 0.214 110 L C 0.677 177.482 176.870 -0.109 0.000 1.120 110 L CA 0.630 55.397 54.840 -0.121 0.000 0.799 110 L CB -0.966 41.054 42.059 -0.066 0.000 0.925 110 L HN 0.467 nan 8.230 nan 0.000 0.446 111 N N 1.162 119.794 118.700 -0.112 0.000 2.414 111 N HA 0.102 4.842 4.740 0.000 0.000 0.268 111 N C 1.088 176.539 175.510 -0.098 0.000 1.286 111 N CA 1.095 54.093 53.050 -0.088 0.000 0.896 111 N CB 0.422 38.860 38.487 -0.082 0.000 1.093 111 N HN 0.316 nan 8.380 nan 0.000 0.480 112 G N 2.716 111.468 108.800 -0.081 0.000 2.155 112 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 112 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 112 G C 0.729 175.551 174.900 -0.130 0.000 0.983 112 G CA 0.442 45.490 45.100 -0.086 0.000 0.676 112 G HN 0.578 nan 8.290 nan 0.000 0.528 113 L N 0.594 121.717 121.223 -0.166 0.000 2.093 113 L HA 0.226 4.566 4.340 0.000 0.000 0.208 113 L C 2.658 179.355 176.870 -0.289 0.000 1.085 113 L CA 2.753 57.415 54.840 -0.295 0.000 0.755 113 L CB -0.607 41.280 42.059 -0.286 0.000 0.904 113 L HN 0.408 nan 8.230 nan 0.000 0.435 114 R N -0.456 119.977 120.500 -0.111 0.000 2.091 114 R HA -0.204 4.137 4.340 0.000 0.000 0.238 114 R C 1.929 178.233 176.300 0.005 0.000 1.136 114 R CA 1.888 57.986 56.100 -0.004 0.000 0.959 114 R CB -0.014 30.297 30.300 0.018 0.000 0.856 114 R HN 0.399 nan 8.270 nan 0.000 0.437 115 E N -1.042 119.140 120.200 -0.030 0.000 2.274 115 E HA -0.054 4.296 4.350 0.000 0.000 0.194 115 E C 1.731 178.320 176.600 -0.018 0.000 0.996 115 E CA 1.193 57.586 56.400 -0.012 0.000 0.840 115 E CB 0.048 29.736 29.700 -0.020 0.000 0.772 115 E HN 0.242 nan 8.360 nan 0.000 0.491 116 T N -0.091 114.414 114.554 -0.081 0.000 2.770 116 T HA -0.105 4.245 4.350 0.000 0.000 0.263 116 T C 1.079 175.797 174.700 0.029 0.000 1.039 116 T CA 0.891 62.941 62.100 -0.083 0.000 1.142 116 T CB -0.288 68.453 68.868 -0.211 0.000 0.868 116 T HN 0.149 nan 8.240 nan 0.000 0.435 117 Y N 0.833 121.136 120.300 0.006 0.000 2.224 117 Y HA 0.038 4.588 4.550 0.000 0.000 0.289 117 Y C 2.112 178.019 175.900 0.013 0.000 1.146 117 Y CA -0.185 57.922 58.100 0.012 0.000 1.182 117 Y CB -0.925 37.544 38.460 0.015 0.000 0.983 117 Y HN 0.110 nan 8.280 nan 0.000 0.524 118 L N -0.388 120.937 121.223 0.170 0.000 2.083 118 L HA -0.127 4.214 4.340 0.000 0.000 0.209 118 L C 2.396 179.309 176.870 0.072 0.000 1.083 118 L CA 1.850 56.748 54.840 0.098 0.000 0.752 118 L CB -1.038 41.060 42.059 0.065 0.000 0.899 118 L HN 0.136 nan 8.230 nan 0.000 0.433 119 A N -1.343 121.516 122.820 0.065 0.000 1.968 119 A HA -0.055 4.265 4.320 0.000 0.000 0.217 119 A C 2.157 179.774 177.584 0.055 0.000 1.169 119 A CA 1.261 53.326 52.037 0.047 0.000 0.638 119 A CB -0.524 18.494 19.000 0.031 0.000 0.812 119 A HN 0.424 nan 8.150 nan 0.000 0.446 120 L N -1.776 119.496 121.223 0.081 0.000 2.270 120 L HA 0.201 4.541 4.340 0.000 0.000 0.210 120 L C 1.788 178.697 176.870 0.064 0.000 1.104 120 L CA 0.767 55.654 54.840 0.079 0.000 0.804 120 L CB -0.155 41.974 42.059 0.116 0.000 0.937 120 L HN 0.552 nan 8.230 nan 0.000 0.450 121 G N -0.379 108.462 108.800 0.068 0.000 2.159 121 G HA2 -0.222 3.738 3.960 0.000 0.000 0.227 121 G HA3 -0.222 3.738 3.960 0.000 0.000 0.227 121 G C 0.279 175.195 174.900 0.027 0.000 0.986 121 G CA 0.023 45.150 45.100 0.044 0.000 0.651 121 G HN 0.209 nan 8.290 nan 0.000 0.523 122 T N 3.827 118.398 114.554 0.029 0.000 2.799 122 T HA 0.464 4.814 4.350 0.000 0.000 0.296 122 T C -1.862 172.775 174.700 -0.104 0.000 0.947 122 T CA -0.234 61.820 62.100 -0.075 0.000 1.141 122 T CB 1.585 70.328 68.868 -0.209 0.000 0.891 122 T HN 0.230 nan 8.240 nan 0.000 0.533 123 P HA 0.162 nan 4.420 nan 0.000 0.269 123 P C 1.097 178.331 177.300 -0.110 0.000 1.263 123 P CA -0.167 62.894 63.100 -0.065 0.000 0.813 123 P CB 0.591 32.270 31.700 -0.035 0.000 0.868 124 G N 3.549 112.319 108.800 -0.050 0.000 2.448 124 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 124 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 124 G C 1.513 176.414 174.900 0.001 0.000 1.127 124 G CA 0.828 45.925 45.100 -0.006 0.000 0.766 124 G HN 0.537 nan 8.290 nan 0.000 0.552 125 S N 0.654 116.354 115.700 0.000 0.000 2.399 125 S HA -0.080 4.390 4.470 0.000 0.000 0.231 125 S C 2.391 176.986 174.600 -0.009 0.000 1.022 125 S CA 1.595 59.798 58.200 0.005 0.000 0.983 125 S CB -0.312 62.891 63.200 0.006 0.000 0.803 125 S HN 0.232 nan 8.310 nan 0.000 0.480 126 S N 1.422 117.106 115.700 -0.028 0.000 2.406 126 S HA 0.051 4.521 4.470 0.000 0.000 0.228 126 S C 1.934 176.506 174.600 -0.046 0.000 1.020 126 S CA 0.980 59.162 58.200 -0.031 0.000 0.965 126 S CB -0.451 62.734 63.200 -0.024 0.000 0.798 126 S HN 0.441 nan 8.310 nan 0.000 0.488 127 V N 2.212 122.084 119.914 -0.069 0.000 2.427 127 V HA -0.156 3.964 4.120 0.000 0.000 0.248 127 V C 2.670 178.771 176.094 0.012 0.000 1.051 127 V CA 1.556 63.826 62.300 -0.050 0.000 1.048 127 V CB -1.286 30.491 31.823 -0.077 0.000 0.666 127 V HN 0.522 nan 8.190 nan 0.000 0.456 128 A N 0.149 122.982 122.820 0.023 0.000 1.908 128 A HA -0.168 4.152 4.320 0.000 0.000 0.218 128 A C 2.408 180.003 177.584 0.018 0.000 1.181 128 A CA 2.158 54.218 52.037 0.039 0.000 0.627 128 A CB -0.745 18.277 19.000 0.038 0.000 0.818 128 A HN 0.341 nan 8.150 nan 0.000 0.445 129 V N -0.032 119.879 119.914 -0.005 0.000 2.332 129 V HA -0.210 3.910 4.120 0.000 0.000 0.248 129 V C 2.805 178.874 176.094 -0.041 0.000 1.055 129 V CA 2.025 64.311 62.300 -0.024 0.000 1.038 129 V CB -1.514 30.290 31.823 -0.032 0.000 0.651 129 V HN 0.622 nan 8.190 nan 0.000 0.450 130 G N -0.383 108.388 108.800 -0.048 0.000 2.422 130 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 130 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 130 G C 1.661 176.544 174.900 -0.028 0.000 1.146 130 G CA 1.164 46.224 45.100 -0.067 0.000 0.769 130 G HN 0.381 nan 8.290 nan 0.000 0.547 131 V N 1.568 121.496 119.914 0.023 0.000 2.261 131 V HA -0.076 4.044 4.120 0.000 0.000 0.246 131 V C 3.168 179.270 176.094 0.013 0.000 1.047 131 V CA 2.063 64.417 62.300 0.090 0.000 1.015 131 V CB -1.116 30.798 31.823 0.151 0.000 0.642 131 V HN 0.431 nan 8.190 nan 0.000 0.446 132 G N -0.624 108.169 108.800 -0.011 0.000 2.450 132 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 132 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 132 G C 1.682 176.503 174.900 -0.132 0.000 1.130 132 G CA 0.892 45.952 45.100 -0.066 0.000 0.760 132 G HN 0.470 nan 8.290 nan 0.000 0.557 133 K N -0.524 119.811 120.400 -0.108 0.000 2.097 133 K HA 0.120 4.440 4.320 0.000 0.000 0.205 133 K C 2.645 179.147 176.600 -0.164 0.000 1.050 133 K CA 0.901 57.115 56.287 -0.121 0.000 0.938 133 K CB -0.180 32.260 32.500 -0.101 0.000 0.718 133 K HN 0.296 nan 8.250 nan 0.000 0.442 134 M N 0.647 120.145 119.600 -0.171 0.000 2.229 134 M HA -0.159 4.321 4.480 0.000 0.000 0.264 134 M C 2.262 178.247 176.300 -0.524 0.000 1.063 134 M CA 1.365 56.545 55.300 -0.201 0.000 1.114 134 M CB -0.230 32.356 32.600 -0.024 0.000 1.387 134 M HN 0.062 nan 8.290 nan 0.000 0.420 135 K N 1.211 121.107 120.400 -0.840 0.000 2.026 135 K HA -0.179 4.141 4.320 0.000 0.000 0.208 135 K C 1.582 177.846 176.600 -0.561 0.000 1.048 135 K CA 1.681 57.207 56.287 -1.268 0.000 0.929 135 K CB -0.034 31.958 32.500 -0.847 0.000 0.713 135 K HN 0.364 nan 8.250 nan 0.000 0.439 136 E N 0.120 120.125 120.200 -0.325 0.000 2.110 136 E HA -0.180 4.170 4.350 0.000 0.000 0.193 136 E C 2.034 178.545 176.600 -0.149 0.000 0.988 136 E CA 1.004 57.293 56.400 -0.184 0.000 0.804 136 E CB -0.123 29.500 29.700 -0.129 0.000 0.745 136 E HN 0.487 nan 8.360 nan 0.000 0.458 137 A N 1.769 124.492 122.820 -0.162 0.000 1.872 137 A HA 0.001 4.321 4.320 0.000 0.000 0.214 137 A C 2.453 179.988 177.584 -0.082 0.000 1.187 137 A CA 1.442 53.417 52.037 -0.103 0.000 0.614 137 A CB -0.597 18.349 19.000 -0.089 0.000 0.826 137 A HN 0.271 nan 8.150 nan 0.000 0.442 138 A N -0.200 122.549 122.820 -0.118 0.000 1.908 138 A HA -0.079 4.241 4.320 0.000 0.000 0.218 138 A C 2.167 179.754 177.584 0.006 0.000 1.181 138 A CA 1.567 53.592 52.037 -0.019 0.000 0.627 138 A CB -0.651 18.383 19.000 0.057 0.000 0.818 138 A HN 0.467 nan 8.150 nan 0.000 0.445 139 L N -0.943 120.255 121.223 -0.041 0.000 2.141 139 L HA -0.176 4.164 4.340 0.000 0.000 0.209 139 L C 3.045 179.912 176.870 -0.005 0.000 1.094 139 L CA 0.901 55.738 54.840 -0.005 0.000 0.763 139 L CB -0.442 41.600 42.059 -0.028 0.000 0.908 139 L HN 0.456 nan 8.230 nan 0.000 0.437 140 A N 0.085 122.891 122.820 -0.023 0.000 1.930 140 A HA -0.150 4.170 4.320 0.000 0.000 0.217 140 A C 2.175 179.758 177.584 -0.001 0.000 1.175 140 A CA 1.342 53.370 52.037 -0.015 0.000 0.627 140 A CB -0.510 18.475 19.000 -0.025 0.000 0.815 140 A HN 0.336 nan 8.150 nan 0.000 0.443 141 I N -0.788 119.785 120.570 0.004 0.000 2.252 141 I HA -0.176 3.994 4.170 0.000 0.000 0.245 141 I C 2.347 178.480 176.117 0.026 0.000 1.102 141 I CA 0.826 62.136 61.300 0.016 0.000 1.385 141 I CB -0.149 37.864 38.000 0.022 0.000 1.064 141 I HN 0.144 nan 8.210 nan 0.000 0.414 142 V N 1.072 121.008 119.914 0.036 0.000 2.295 142 V HA -0.263 3.857 4.120 0.000 0.000 0.246 142 V C 1.748 177.860 176.094 0.031 0.000 1.049 142 V CA 1.824 64.150 62.300 0.044 0.000 1.024 142 V CB -0.700 31.159 31.823 0.060 0.000 0.648 142 V HN 0.470 nan 8.190 nan 0.000 0.447 143 N N 0.142 118.856 118.700 0.023 0.000 2.521 143 N HA -0.035 4.705 4.740 0.000 0.000 0.188 143 N C 0.324 175.840 175.510 0.012 0.000 1.146 143 N CA 0.237 53.297 53.050 0.016 0.000 0.893 143 N CB -0.403 38.090 38.487 0.010 0.000 0.975 143 N HN 0.536 nan 8.380 nan 0.000 0.451 144 D N 1.431 121.839 120.400 0.013 0.000 2.382 144 D HA 0.049 4.689 4.640 0.000 0.000 0.259 144 D C -1.246 175.061 176.300 0.011 0.000 1.224 144 D CA -1.454 52.552 54.000 0.010 0.000 0.894 144 D CB 1.234 42.040 40.800 0.010 0.000 1.127 144 D HN 0.082 nan 8.370 nan 0.000 0.487 145 P HA 0.011 nan 4.420 nan 0.000 0.230 145 P C -0.160 177.145 177.300 0.009 0.000 1.158 145 P CA 0.101 63.206 63.100 0.008 0.000 0.769 145 P CB 0.072 31.775 31.700 0.006 0.000 0.807 146 A N 0.555 123.380 122.820 0.008 0.000 2.462 146 A HA 0.448 4.768 4.320 0.000 0.000 0.243 146 A C 1.407 178.997 177.584 0.010 0.000 1.076 146 A CA 0.411 52.452 52.037 0.008 0.000 0.773 146 A CB -1.100 17.904 19.000 0.007 0.000 1.010 146 A HN 0.299 nan 8.150 nan 0.000 0.493 147 G N 0.401 109.207 108.800 0.009 0.000 2.390 147 G HA2 -0.164 3.796 3.960 0.000 0.000 0.299 147 G HA3 -0.164 3.796 3.960 0.000 0.000 0.299 147 G C -0.135 174.772 174.900 0.013 0.000 1.002 147 G CA 0.974 46.081 45.100 0.011 0.000 0.979 147 G HN 1.541 nan 8.290 nan 0.000 0.513 148 I N -0.939 119.638 120.570 0.012 0.000 2.785 148 I HA 0.286 4.456 4.170 0.000 0.000 0.293 148 I C 0.224 176.349 176.117 0.012 0.000 1.446 148 I CA -0.807 60.501 61.300 0.014 0.000 1.028 148 I CB 1.548 39.558 38.000 0.017 0.000 1.349 148 I HN 0.023 nan 8.210 nan 0.000 0.438 149 T N 7.865 122.427 114.554 0.013 0.000 2.822 149 T HA 0.134 4.484 4.350 0.000 0.000 0.288 149 T C -2.247 172.459 174.700 0.011 0.000 0.991 149 T CA -0.299 61.808 62.100 0.011 0.000 1.176 149 T CB -0.363 68.512 68.868 0.011 0.000 0.951 149 T HN 0.339 nan 8.240 nan 0.000 0.526 150 P HA 0.460 nan 4.420 nan 0.000 0.268 150 P C 0.089 177.394 177.300 0.008 0.000 1.205 150 P CA -0.160 62.945 63.100 0.008 0.000 0.771 150 P CB 0.871 32.575 31.700 0.007 0.000 0.858 151 G N 0.809 109.614 108.800 0.008 0.000 2.441 151 G HA2 0.284 4.245 3.960 0.000 0.000 0.294 151 G HA3 0.284 4.245 3.960 0.000 0.000 0.294 151 G C -2.038 172.867 174.900 0.007 0.000 1.393 151 G CA -0.569 44.535 45.100 0.008 0.000 0.796 151 G HN 0.507 nan 8.290 nan 0.000 0.494 152 D N -0.908 119.495 120.400 0.006 0.000 2.249 152 D HA 0.509 5.149 4.640 0.000 0.000 0.246 152 D C 0.478 176.783 176.300 0.007 0.000 1.114 152 D CA -0.369 53.634 54.000 0.005 0.000 0.854 152 D CB 1.196 41.998 40.800 0.003 0.000 1.132 152 D HN 0.325 nan 8.370 nan 0.000 0.461 153 C N 2.676 121.981 119.300 0.009 0.000 3.240 153 C HA 0.095 4.555 4.460 0.000 0.000 0.271 153 C C 2.141 177.137 174.990 0.010 0.000 1.534 153 C CA 0.101 59.126 59.018 0.012 0.000 1.796 153 C CB -1.311 26.440 27.740 0.018 0.000 2.892 153 C HN 0.727 nan 8.230 nan 0.000 0.566 154 S N 2.043 117.745 115.700 0.005 0.000 2.359 154 S HA -0.171 4.299 4.470 0.000 0.000 0.224 154 S C 2.092 176.690 174.600 -0.003 0.000 1.035 154 S CA 1.549 59.750 58.200 0.001 0.000 1.018 154 S CB -0.488 62.711 63.200 -0.002 0.000 0.876 154 S HN 0.649 nan 8.310 nan 0.000 0.448 155 A N 2.235 125.051 122.820 -0.006 0.000 1.865 155 A HA 0.005 4.325 4.320 0.000 0.000 0.217 155 A C 2.254 179.829 177.584 -0.016 0.000 1.191 155 A CA 1.698 53.727 52.037 -0.014 0.000 0.623 155 A CB -1.054 17.938 19.000 -0.014 0.000 0.826 155 A HN 0.450 nan 8.150 nan 0.000 0.444 156 L N -0.085 121.136 121.223 -0.003 0.000 1.971 156 L HA -0.159 4.181 4.340 0.000 0.000 0.215 156 L C 2.832 179.711 176.870 0.014 0.000 1.072 156 L CA 2.433 57.278 54.840 0.010 0.000 0.758 156 L CB -1.329 40.745 42.059 0.025 0.000 0.889 156 L HN 0.415 nan 8.230 nan 0.000 0.433 157 A N -1.926 120.906 122.820 0.021 0.000 1.958 157 A HA -0.304 4.016 4.320 0.000 0.000 0.221 157 A C 2.568 180.161 177.584 0.015 0.000 1.178 157 A CA 2.353 54.408 52.037 0.030 0.000 0.642 157 A CB -1.096 17.917 19.000 0.021 0.000 0.816 157 A HN 0.552 nan 8.150 nan 0.000 0.453 158 S N -1.277 114.416 115.700 -0.011 0.000 2.387 158 S HA -0.139 4.331 4.470 0.000 0.000 0.226 158 S C 2.034 176.585 174.600 -0.082 0.000 1.026 158 S CA 1.321 59.501 58.200 -0.033 0.000 0.972 158 S CB -0.272 62.907 63.200 -0.035 0.000 0.814 158 S HN 0.736 nan 8.310 nan 0.000 0.477 159 E N 0.404 120.538 120.200 -0.112 0.000 2.106 159 E HA -0.113 4.238 4.350 0.000 0.000 0.192 159 E C 1.928 178.290 176.600 -0.398 0.000 0.984 159 E CA 1.186 57.431 56.400 -0.259 0.000 0.806 159 E CB -0.191 29.403 29.700 -0.177 0.000 0.750 159 E HN 0.586 nan 8.360 nan 0.000 0.458 160 I N 1.123 121.633 120.570 -0.100 0.000 2.202 160 I HA -0.232 3.938 4.170 0.000 0.000 0.242 160 I C 2.642 178.855 176.117 0.160 0.000 1.091 160 I CA 1.041 62.396 61.300 0.092 0.000 1.368 160 I CB -0.381 37.737 38.000 0.196 0.000 1.058 160 I HN 0.166 nan 8.210 nan 0.000 0.410 161 A N 0.975 123.871 122.820 0.127 0.000 1.978 161 A HA -0.135 4.185 4.320 0.000 0.000 0.220 161 A C 2.410 180.062 177.584 0.114 0.000 1.170 161 A CA 1.862 54.004 52.037 0.175 0.000 0.636 161 A CB -1.373 17.668 19.000 0.069 0.000 0.810 161 A HN 0.490 nan 8.150 nan 0.000 0.448 162 G N -1.538 107.227 108.800 -0.059 0.000 2.422 162 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 162 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 162 G C 1.395 176.275 174.900 -0.033 0.000 1.146 162 G CA 1.145 46.180 45.100 -0.108 0.000 0.769 162 G HN 0.523 nan 8.290 nan 0.000 0.547 163 Y N -0.136 120.183 120.300 0.031 0.000 2.242 163 Y HA 0.099 4.650 4.550 0.000 0.000 0.291 163 Y C 2.432 178.292 175.900 -0.067 0.000 1.137 163 Y CA 0.061 58.131 58.100 -0.050 0.000 1.181 163 Y CB -0.784 37.592 38.460 -0.140 0.000 0.989 163 Y HN 0.175 nan 8.280 nan 0.000 0.527 164 F N 0.370 120.423 119.950 0.170 0.000 2.186 164 F HA -0.159 4.368 4.527 0.000 0.000 0.299 164 F C 2.017 177.860 175.800 0.072 0.000 1.090 164 F CA 1.386 59.447 58.000 0.102 0.000 1.307 164 F CB -0.452 38.588 39.000 0.067 0.000 1.019 164 F HN 0.001 nan 8.300 nan 0.000 0.489 165 D N -0.366 120.176 120.400 0.237 0.000 2.117 165 D HA -0.112 4.528 4.640 0.000 0.000 0.198 165 D C 2.404 178.770 176.300 0.110 0.000 0.982 165 D CA 0.967 55.050 54.000 0.139 0.000 0.828 165 D CB -0.285 40.568 40.800 0.088 0.000 0.967 165 D HN 0.159 nan 8.370 nan 0.000 0.464 166 R N 0.462 121.028 120.500 0.110 0.000 2.083 166 R HA -0.089 4.251 4.340 0.000 0.000 0.237 166 R C 2.232 178.580 176.300 0.081 0.000 1.137 166 R CA 1.281 57.435 56.100 0.090 0.000 0.951 166 R CB -0.283 30.083 30.300 0.110 0.000 0.851 166 R HN 0.111 nan 8.270 nan 0.000 0.434 167 A N 1.163 124.038 122.820 0.091 0.000 1.865 167 A HA -0.160 4.160 4.320 0.000 0.000 0.217 167 A C 2.384 180.026 177.584 0.096 0.000 1.191 167 A CA 1.862 53.947 52.037 0.080 0.000 0.623 167 A CB -0.815 18.234 19.000 0.082 0.000 0.826 167 A HN 0.424 nan 8.150 nan 0.000 0.444 168 A N -0.369 122.522 122.820 0.118 0.000 1.940 168 A HA 0.111 4.432 4.320 0.000 0.000 0.219 168 A C 2.433 180.065 177.584 0.079 0.000 1.176 168 A CA 2.254 54.352 52.037 0.102 0.000 0.631 168 A CB -0.903 18.157 19.000 0.099 0.000 0.814 168 A HN 1.140 nan 8.150 nan 0.000 0.446 169 A N -0.656 122.206 122.820 0.071 0.000 2.016 169 A HA 0.353 4.673 4.320 0.000 0.000 0.217 169 A C 2.290 179.905 177.584 0.051 0.000 1.162 169 A CA 1.439 53.509 52.037 0.055 0.000 0.662 169 A CB -0.646 18.383 19.000 0.048 0.000 0.812 169 A HN 1.006 nan 8.150 nan 0.000 0.450 170 A N -0.236 122.616 122.820 0.053 0.000 2.168 170 A HA 0.189 4.509 4.320 0.000 0.000 0.215 170 A C 1.906 179.521 177.584 0.051 0.000 1.152 170 A CA 1.575 53.636 52.037 0.039 0.000 0.716 170 A CB -0.540 18.472 19.000 0.021 0.000 0.794 170 A HN 1.152 nan 8.150 nan 0.000 0.465 171 V N -4.185 115.781 119.914 0.086 0.000 3.645 171 V HA 0.224 4.344 4.120 0.000 0.000 0.275 171 V C 0.825 176.993 176.094 0.122 0.000 1.356 171 V CA 0.423 62.809 62.300 0.143 0.000 1.051 171 V CB -0.365 31.606 31.823 0.248 0.000 0.828 171 V HN 0.202 nan 8.190 nan 0.000 0.441 172 S N 0.000 115.749 115.700 0.081 0.000 2.498 172 S HA 0.000 4.470 4.470 0.000 0.000 0.327 172 S CA 0.000 58.236 58.200 0.059 0.000 1.107 172 S CB 0.000 63.228 63.200 0.046 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517