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 1lia_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKSVITTTIS AADAAGRYPS TSDLQSVQGN IQRAAARLEA AEKLGSNHEA DATA SEQUENCE VVKEAGDACF SKYGYNXXKN PGEAGENQEK INKCYRDIDH YMRLINYTLV DATA SEQUENCE VGGTGPLDEW GIAGAREVYR TLNLPSAAYI AAFVFTRDRR XXDMSAQAGV DATA SEQUENCE XXXXXXXXXX EFCTALDYLI NSLS 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 0.000 176.219 176.300 -0.135 0.000 1.140 1 M CA 0.000 55.198 55.300 -0.170 0.000 0.988 1 M CB 0.000 32.492 32.600 -0.180 0.000 1.302 2 K N 2.699 123.019 120.400 -0.133 0.000 2.416 2 K HA 0.577 4.896 4.320 -0.002 0.000 0.283 2 K C -0.557 175.977 176.600 -0.111 0.000 1.037 2 K CA 0.464 56.688 56.287 -0.104 0.000 0.995 2 K CB 0.512 32.956 32.500 -0.093 0.000 0.938 2 K HN 0.765 nan 8.250 nan 0.000 0.475 3 S N 1.102 116.751 115.700 -0.085 0.000 2.705 3 S HA 0.209 4.677 4.470 -0.002 0.000 0.280 3 S C 0.804 175.371 174.600 -0.055 0.000 1.174 3 S CA -0.908 57.248 58.200 -0.074 0.000 0.823 3 S CB 1.136 64.295 63.200 -0.069 0.000 1.162 3 S HN 0.179 nan 8.310 nan 0.000 0.487 4 V N 1.166 121.053 119.914 -0.045 0.000 2.295 4 V HA -0.097 4.021 4.120 -0.002 0.000 0.246 4 V C 2.287 178.365 176.094 -0.027 0.000 1.049 4 V CA 2.126 64.406 62.300 -0.033 0.000 1.024 4 V CB -1.121 30.686 31.823 -0.027 0.000 0.648 4 V HN 0.758 nan 8.190 nan 0.000 0.447 5 I N -0.117 120.437 120.570 -0.028 0.000 2.202 5 I HA -0.205 3.964 4.170 -0.002 0.000 0.242 5 I C 2.567 178.669 176.117 -0.026 0.000 1.091 5 I CA 1.761 63.048 61.300 -0.023 0.000 1.368 5 I CB -0.622 37.365 38.000 -0.021 0.000 1.058 5 I HN 0.275 nan 8.210 nan 0.000 0.410 6 T N 0.035 114.568 114.554 -0.035 0.000 2.833 6 T HA -0.147 4.202 4.350 -0.002 0.000 0.269 6 T C 1.871 176.551 174.700 -0.033 0.000 1.054 6 T CA 1.881 63.959 62.100 -0.037 0.000 1.135 6 T CB -0.230 68.608 68.868 -0.050 0.000 0.869 6 T HN 0.376 nan 8.240 nan 0.000 0.466 7 T N 0.857 115.392 114.554 -0.032 0.000 2.812 7 T HA -0.081 4.268 4.350 -0.002 0.000 0.264 7 T C 2.269 176.957 174.700 -0.020 0.000 1.042 7 T CA 1.418 63.502 62.100 -0.026 0.000 1.140 7 T CB -0.539 68.312 68.868 -0.027 0.000 0.870 7 T HN 0.328 nan 8.240 nan 0.000 0.445 8 T N 1.420 115.964 114.554 -0.017 0.000 2.777 8 T HA 0.049 4.398 4.350 -0.002 0.000 0.266 8 T C 1.915 176.609 174.700 -0.010 0.000 1.040 8 T CA 0.775 62.869 62.100 -0.011 0.000 1.141 8 T CB -0.409 68.454 68.868 -0.008 0.000 0.868 8 T HN 0.287 nan 8.240 nan 0.000 0.444 9 I N 0.479 121.040 120.570 -0.014 0.000 2.353 9 I HA -0.105 4.063 4.170 -0.002 0.000 0.248 9 I C 2.701 178.806 176.117 -0.021 0.000 1.119 9 I CA 0.675 61.965 61.300 -0.016 0.000 1.417 9 I CB -0.216 37.773 38.000 -0.018 0.000 1.078 9 I HN 0.183 nan 8.210 nan 0.000 0.421 10 S N 0.776 116.463 115.700 -0.022 0.000 2.370 10 S HA -0.198 4.270 4.470 -0.002 0.000 0.226 10 S C 2.247 176.835 174.600 -0.019 0.000 1.033 10 S CA 1.521 59.708 58.200 -0.022 0.000 1.011 10 S CB -0.316 62.870 63.200 -0.023 0.000 0.852 10 S HN 0.553 nan 8.310 nan 0.000 0.457 11 A N 1.278 124.088 122.820 -0.016 0.000 1.930 11 A HA 0.193 4.512 4.320 -0.002 0.000 0.217 11 A C 2.315 179.893 177.584 -0.011 0.000 1.175 11 A CA 1.603 53.633 52.037 -0.012 0.000 0.627 11 A CB -0.977 18.018 19.000 -0.009 0.000 0.815 11 A HN 0.504 nan 8.150 nan 0.000 0.443 12 A N 0.070 122.883 122.820 -0.011 0.000 1.855 12 A HA -0.178 4.141 4.320 -0.002 0.000 0.215 12 A C 1.881 179.450 177.584 -0.025 0.000 1.191 12 A CA 2.104 54.135 52.037 -0.010 0.000 0.613 12 A CB -0.747 18.249 19.000 -0.006 0.000 0.829 12 A HN 0.492 nan 8.150 nan 0.000 0.442 13 D N -0.136 120.243 120.400 -0.034 0.000 2.149 13 D HA -0.055 4.584 4.640 -0.002 0.000 0.198 13 D C 1.958 178.237 176.300 -0.035 0.000 0.990 13 D CA 1.584 55.557 54.000 -0.044 0.000 0.839 13 D CB -0.219 40.556 40.800 -0.042 0.000 0.948 13 D HN 0.334 nan 8.370 nan 0.000 0.460 14 A N -0.002 122.803 122.820 -0.025 0.000 2.019 14 A HA 0.093 4.411 4.320 -0.002 0.000 0.219 14 A C 2.168 179.741 177.584 -0.017 0.000 1.164 14 A CA 1.822 53.847 52.037 -0.020 0.000 0.644 14 A CB -0.564 18.427 19.000 -0.015 0.000 0.805 14 A HN 0.308 nan 8.150 nan 0.000 0.449 15 A N -2.040 120.770 122.820 -0.016 0.000 2.308 15 A HA 0.442 4.761 4.320 -0.002 0.000 0.217 15 A C 1.702 179.278 177.584 -0.014 0.000 1.216 15 A CA 1.060 53.091 52.037 -0.010 0.000 0.864 15 A CB -0.727 18.271 19.000 -0.003 0.000 0.902 15 A HN 1.817 nan 8.150 nan 0.000 0.499 16 G N 0.375 109.157 108.800 -0.029 0.000 2.160 16 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.251 16 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.251 16 G C 0.164 175.033 174.900 -0.051 0.000 1.008 16 G CA 0.454 45.527 45.100 -0.045 0.000 0.724 16 G HN 1.065 nan 8.290 nan 0.000 0.514 17 R N -1.151 119.328 120.500 -0.034 0.000 2.732 17 R HA 0.709 5.048 4.340 -0.002 0.000 0.278 17 R C -0.137 176.162 176.300 -0.002 0.000 0.976 17 R CA -1.149 54.956 56.100 0.010 0.000 0.963 17 R CB 1.222 31.550 30.300 0.047 0.000 1.150 17 R HN 0.076 nan 8.270 nan 0.000 0.478 18 Y N 1.251 121.549 120.300 -0.004 0.000 2.426 18 Y HA 0.105 4.655 4.550 -0.001 0.000 0.344 18 Y C -1.416 174.481 175.900 -0.005 0.000 1.256 18 Y CA -1.536 56.561 58.100 -0.005 0.000 1.451 18 Y CB 0.052 38.509 38.460 -0.004 0.000 1.342 18 Y HN 0.473 nan 8.280 nan 0.000 0.600 19 P HA 0.001 nan 4.420 nan 0.000 0.261 19 P C -0.680 176.665 177.300 0.075 0.000 1.203 19 P CA 0.095 63.248 63.100 0.088 0.000 0.767 19 P CB 0.531 32.271 31.700 0.066 0.000 0.785 20 S N 1.694 117.424 115.700 0.051 0.000 2.718 20 S HA 0.310 4.779 4.470 -0.002 0.000 0.292 20 S C 1.643 176.254 174.600 0.019 0.000 1.125 20 S CA 0.042 58.261 58.200 0.032 0.000 1.013 20 S CB -0.309 62.908 63.200 0.030 0.000 1.192 20 S HN 0.482 nan 8.310 nan 0.000 0.535 21 T N 0.476 115.036 114.554 0.011 0.000 2.665 21 T HA -0.186 4.163 4.350 -0.002 0.000 0.268 21 T C 1.959 176.663 174.700 0.007 0.000 1.035 21 T CA 1.948 64.052 62.100 0.007 0.000 1.151 21 T CB -1.547 67.323 68.868 0.003 0.000 0.862 21 T HN 0.619 nan 8.240 nan 0.000 0.438 22 S N 2.376 118.080 115.700 0.007 0.000 2.374 22 S HA -0.185 4.283 4.470 -0.002 0.000 0.227 22 S C 1.791 176.395 174.600 0.005 0.000 1.037 22 S CA 1.433 59.636 58.200 0.006 0.000 1.024 22 S CB -0.664 62.540 63.200 0.006 0.000 0.861 22 S HN 0.538 nan 8.310 nan 0.000 0.456 23 D N 1.872 122.277 120.400 0.009 0.000 2.097 23 D HA -0.020 4.619 4.640 -0.002 0.000 0.195 23 D C 2.007 178.311 176.300 0.006 0.000 0.989 23 D CA 0.894 54.899 54.000 0.008 0.000 0.827 23 D CB -0.386 40.423 40.800 0.015 0.000 0.966 23 D HN 0.345 nan 8.370 nan 0.000 0.456 24 L N 0.541 121.769 121.223 0.008 0.000 2.093 24 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 24 L C 2.546 179.418 176.870 0.003 0.000 1.085 24 L CA 1.007 55.851 54.840 0.006 0.000 0.755 24 L CB -0.436 41.627 42.059 0.007 0.000 0.904 24 L HN 0.003 nan 8.230 nan 0.000 0.435 25 Q N -0.648 119.154 119.800 0.003 0.000 2.119 25 Q HA -0.148 4.191 4.340 -0.002 0.000 0.201 25 Q C 2.487 178.487 176.000 -0.000 0.000 0.972 25 Q CA 1.417 57.220 55.803 0.001 0.000 0.847 25 Q CB -0.073 28.666 28.738 0.001 0.000 0.903 25 Q HN 0.337 nan 8.270 nan 0.000 0.433 26 S N 0.485 116.185 115.700 -0.001 0.000 2.365 26 S HA -0.153 4.316 4.470 -0.002 0.000 0.225 26 S C 2.086 176.683 174.600 -0.005 0.000 1.039 26 S CA 1.641 59.838 58.200 -0.004 0.000 1.033 26 S CB -0.215 62.983 63.200 -0.004 0.000 0.887 26 S HN 0.448 nan 8.310 nan 0.000 0.447 27 V N -0.211 119.701 119.914 -0.004 0.000 3.041 27 V HA 0.034 4.153 4.120 -0.002 0.000 0.260 27 V C 2.089 178.180 176.094 -0.004 0.000 1.105 27 V CA 1.339 63.636 62.300 -0.005 0.000 1.125 27 V CB -0.875 30.945 31.823 -0.004 0.000 0.730 27 V HN 0.255 nan 8.190 nan 0.000 0.479 28 Q N 2.328 122.127 119.800 -0.002 0.000 2.226 28 Q HA 0.002 4.341 4.340 -0.002 0.000 0.204 28 Q C 2.091 178.091 176.000 -0.002 0.000 0.975 28 Q CA 2.176 57.978 55.803 -0.001 0.000 0.866 28 Q CB -0.983 27.755 28.738 -0.000 0.000 0.915 28 Q HN 0.632 nan 8.270 nan 0.000 0.440 29 G N 0.408 109.206 108.800 -0.003 0.000 2.408 29 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.215 29 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.215 29 G C 1.454 176.351 174.900 -0.005 0.000 1.156 29 G CA 0.519 45.617 45.100 -0.003 0.000 0.793 29 G HN 0.431 nan 8.290 nan 0.000 0.535 30 N N 0.704 119.400 118.700 -0.007 0.000 2.223 30 N HA -0.053 4.686 4.740 -0.002 0.000 0.185 30 N C 2.202 177.710 175.510 -0.004 0.000 1.016 30 N CA 0.786 53.831 53.050 -0.008 0.000 0.863 30 N CB -0.108 38.373 38.487 -0.011 0.000 0.983 30 N HN 0.364 nan 8.380 nan 0.000 0.429 31 I N 0.973 121.542 120.570 -0.002 0.000 2.353 31 I HA -0.202 3.967 4.170 -0.002 0.000 0.248 31 I C 2.460 178.577 176.117 0.001 0.000 1.119 31 I CA 0.667 61.967 61.300 -0.000 0.000 1.417 31 I CB -0.112 37.888 38.000 0.000 0.000 1.078 31 I HN 0.114 nan 8.210 nan 0.000 0.421 32 Q N 0.257 120.058 119.800 0.001 0.000 2.079 32 Q HA -0.196 4.143 4.340 -0.002 0.000 0.200 32 Q C 2.216 178.218 176.000 0.003 0.000 0.974 32 Q CA 1.200 57.004 55.803 0.002 0.000 0.840 32 Q CB -0.359 28.380 28.738 0.001 0.000 0.898 32 Q HN 0.251 nan 8.270 nan 0.000 0.430 33 R N 0.962 121.463 120.500 0.002 0.000 2.307 33 R HA 0.071 4.410 4.340 -0.002 0.000 0.199 33 R C 1.804 178.107 176.300 0.006 0.000 1.000 33 R CA 0.821 56.923 56.100 0.003 0.000 1.023 33 R CB -0.512 29.788 30.300 -0.000 0.000 0.908 33 R HN 0.246 nan 8.270 nan 0.000 0.473 34 A N 0.335 123.158 122.820 0.005 0.000 1.865 34 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 34 A C 2.313 179.905 177.584 0.012 0.000 1.191 34 A CA 1.869 53.910 52.037 0.008 0.000 0.623 34 A CB -1.105 17.898 19.000 0.006 0.000 0.826 34 A HN 0.415 nan 8.150 nan 0.000 0.444 35 A N -0.578 122.248 122.820 0.011 0.000 2.019 35 A HA 0.184 4.503 4.320 -0.002 0.000 0.219 35 A C 2.411 180.005 177.584 0.016 0.000 1.164 35 A CA 2.025 54.070 52.037 0.013 0.000 0.644 35 A CB -0.798 18.208 19.000 0.010 0.000 0.805 35 A HN 1.057 nan 8.150 nan 0.000 0.449 36 A N 0.242 123.071 122.820 0.016 0.000 1.897 36 A HA -0.077 4.242 4.320 -0.002 0.000 0.215 36 A C 2.203 179.804 177.584 0.029 0.000 1.181 36 A CA 1.221 53.270 52.037 0.020 0.000 0.620 36 A CB -0.364 18.647 19.000 0.019 0.000 0.821 36 A HN 0.587 nan 8.150 nan 0.000 0.443 37 R N -0.077 120.439 120.500 0.027 0.000 2.075 37 R HA 0.036 4.375 4.340 -0.002 0.000 0.232 37 R C 1.889 178.217 176.300 0.046 0.000 1.126 37 R CA 1.403 57.525 56.100 0.037 0.000 0.963 37 R CB -0.620 29.697 30.300 0.027 0.000 0.858 37 R HN 0.432 nan 8.270 nan 0.000 0.435 38 L N 0.981 122.226 121.223 0.037 0.000 2.141 38 L HA -0.120 4.219 4.340 -0.002 0.000 0.209 38 L C 2.668 179.562 176.870 0.040 0.000 1.094 38 L CA 0.884 55.748 54.840 0.041 0.000 0.763 38 L CB -0.486 41.593 42.059 0.033 0.000 0.908 38 L HN 0.248 nan 8.230 nan 0.000 0.437 39 E N 0.835 121.053 120.200 0.031 0.000 2.068 39 E HA -0.319 4.030 4.350 -0.002 0.000 0.207 39 E C 2.169 178.786 176.600 0.029 0.000 1.032 39 E CA 2.088 58.502 56.400 0.023 0.000 0.839 39 E CB -0.029 29.681 29.700 0.016 0.000 0.758 39 E HN 0.478 nan 8.360 nan 0.000 0.457 40 A N 0.910 123.757 122.820 0.045 0.000 1.898 40 A HA -0.054 4.265 4.320 -0.002 0.000 0.216 40 A C 2.419 180.065 177.584 0.103 0.000 1.181 40 A CA 2.270 54.350 52.037 0.072 0.000 0.620 40 A CB -0.682 18.393 19.000 0.125 0.000 0.819 40 A HN 0.359 nan 8.150 nan 0.000 0.442 41 A N -0.595 122.283 122.820 0.097 0.000 1.908 41 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 41 A C 2.065 179.704 177.584 0.091 0.000 1.181 41 A CA 1.932 54.030 52.037 0.101 0.000 0.627 41 A CB -0.462 18.591 19.000 0.088 0.000 0.818 41 A HN 0.459 nan 8.150 nan 0.000 0.445 42 E N 0.192 120.434 120.200 0.070 0.000 2.031 42 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 42 E C 2.006 178.642 176.600 0.059 0.000 0.994 42 E CA 1.569 58.005 56.400 0.060 0.000 0.800 42 E CB -0.235 29.491 29.700 0.043 0.000 0.752 42 E HN 0.444 nan 8.360 nan 0.000 0.447 43 K N 0.790 121.215 120.400 0.041 0.000 2.063 43 K HA -0.080 4.239 4.320 -0.002 0.000 0.208 43 K C 2.166 178.796 176.600 0.051 0.000 1.048 43 K CA 0.618 56.916 56.287 0.019 0.000 0.928 43 K CB -0.620 31.859 32.500 -0.035 0.000 0.713 43 K HN 0.126 nan 8.250 nan 0.000 0.442 44 L N -0.126 121.156 121.223 0.099 0.000 1.994 44 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 44 L C 2.135 179.109 176.870 0.174 0.000 1.071 44 L CA 2.195 57.138 54.840 0.172 0.000 0.745 44 L CB -1.185 41.010 42.059 0.226 0.000 0.892 44 L HN 0.430 nan 8.230 nan 0.000 0.431 45 G N -1.149 107.732 108.800 0.134 0.000 2.505 45 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.220 45 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.220 45 G C 1.614 176.646 174.900 0.220 0.000 1.145 45 G CA 1.139 46.325 45.100 0.145 0.000 0.761 45 G HN 0.469 nan 8.290 nan 0.000 0.571 46 S N 0.015 115.800 115.700 0.142 0.000 2.446 46 S HA 0.020 4.489 4.470 -0.002 0.000 0.225 46 S C 1.620 176.260 174.600 0.067 0.000 1.016 46 S CA 0.441 58.700 58.200 0.099 0.000 0.943 46 S CB 0.014 63.249 63.200 0.058 0.000 0.786 46 S HN 0.343 nan 8.310 nan 0.000 0.508 47 N N 0.841 119.589 118.700 0.080 0.000 2.338 47 N HA 0.083 4.822 4.740 -0.002 0.000 0.251 47 N C 0.983 176.534 175.510 0.069 0.000 1.199 47 N CA -0.139 52.936 53.050 0.041 0.000 0.879 47 N CB 0.031 38.534 38.487 0.028 0.000 1.159 47 N HN 0.606 nan 8.380 nan 0.000 0.514 48 H N -0.875 118.235 119.070 0.068 0.000 2.423 48 H HA 0.036 4.591 4.556 -0.002 0.000 0.297 48 H C 0.525 175.907 175.328 0.090 0.000 1.075 48 H CA 1.035 57.136 56.048 0.088 0.000 1.342 48 H CB 0.275 30.084 29.762 0.077 0.000 1.395 48 H HN 0.045 nan 8.280 nan 0.000 0.530 49 E N 1.826 121.880 120.200 -0.243 0.000 2.077 49 E HA -0.073 4.276 4.350 -0.002 0.000 0.193 49 E C 2.644 179.265 176.600 0.035 0.000 0.989 49 E CA 1.534 57.885 56.400 -0.082 0.000 0.800 49 E CB -0.423 29.195 29.700 -0.136 0.000 0.746 49 E HN 0.606 nan 8.360 nan 0.000 0.452 50 A N 0.538 123.369 122.820 0.019 0.000 1.865 50 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 50 A C 2.526 180.183 177.584 0.121 0.000 1.191 50 A CA 1.751 53.824 52.037 0.060 0.000 0.623 50 A CB -0.935 18.089 19.000 0.040 0.000 0.826 50 A HN 0.160 nan 8.150 nan 0.000 0.444 51 V N 0.100 120.098 119.914 0.139 0.000 2.343 51 V HA -0.226 3.892 4.120 -0.002 0.000 0.247 51 V C 2.625 178.858 176.094 0.231 0.000 1.051 51 V CA 2.105 64.525 62.300 0.200 0.000 1.036 51 V CB -0.573 31.381 31.823 0.218 0.000 0.654 51 V HN 0.656 nan 8.190 nan 0.000 0.451 52 V N -3.096 116.949 119.914 0.218 0.000 3.506 52 V HA 0.115 4.234 4.120 -0.002 0.000 0.263 52 V C 2.258 178.502 176.094 0.250 0.000 1.203 52 V CA 0.997 63.433 62.300 0.226 0.000 1.133 52 V CB -0.361 31.598 31.823 0.227 0.000 0.802 52 V HN 0.285 nan 8.190 nan 0.000 0.459 53 K N 1.229 121.779 120.400 0.250 0.000 2.025 53 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 53 K C 2.096 178.855 176.600 0.266 0.000 1.049 53 K CA 2.049 58.523 56.287 0.311 0.000 0.933 53 K CB -0.279 32.313 32.500 0.154 0.000 0.714 53 K HN 0.693 nan 8.250 nan 0.000 0.438 54 E N -0.117 120.195 120.200 0.186 0.000 2.058 54 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 54 E C 1.908 178.489 176.600 -0.030 0.000 0.997 54 E CA 1.341 57.824 56.400 0.138 0.000 0.801 54 E CB -0.093 29.821 29.700 0.357 0.000 0.746 54 E HN 0.346 nan 8.360 nan 0.000 0.450 55 A N 0.974 123.879 122.820 0.142 0.000 1.898 55 A HA -0.087 4.231 4.320 -0.002 0.000 0.216 55 A C 2.426 179.906 177.584 -0.173 0.000 1.181 55 A CA 1.680 53.762 52.037 0.075 0.000 0.620 55 A CB -1.032 18.086 19.000 0.197 0.000 0.819 55 A HN 0.371 nan 8.150 nan 0.000 0.442 56 G N -0.014 108.634 108.800 -0.253 0.000 2.422 56 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.218 56 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.218 56 G C 1.066 175.749 174.900 -0.361 0.000 1.146 56 G CA 1.279 45.940 45.100 -0.731 0.000 0.769 56 G HN 0.473 nan 8.290 nan 0.000 0.547 57 D N 1.185 121.560 120.400 -0.042 0.000 2.117 57 D HA -0.036 4.603 4.640 -0.002 0.000 0.197 57 D C 2.812 179.014 176.300 -0.164 0.000 0.987 57 D CA 1.246 55.264 54.000 0.030 0.000 0.829 57 D CB -0.653 40.138 40.800 -0.015 0.000 0.961 57 D HN 0.299 nan 8.370 nan 0.000 0.460 58 A N 0.693 123.268 122.820 -0.408 0.000 1.892 58 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 58 A C 2.512 179.919 177.584 -0.296 0.000 1.188 58 A CA 1.976 53.742 52.037 -0.452 0.000 0.631 58 A CB -1.345 17.267 19.000 -0.647 0.000 0.822 58 A HN 0.465 nan 8.150 nan 0.000 0.447 59 C N -1.390 117.700 119.300 -0.350 0.000 2.393 59 C HA -0.151 4.307 4.460 -0.002 0.000 0.276 59 C C 2.382 177.178 174.990 -0.322 0.000 1.215 59 C CA 1.452 60.232 59.018 -0.397 0.000 1.743 59 C CB -1.649 25.659 27.740 -0.721 0.000 2.044 59 C HN 0.556 nan 8.230 nan 0.000 0.464 60 F N 1.332 121.196 119.950 -0.144 0.000 2.558 60 F HA 0.077 4.603 4.527 -0.002 0.000 0.298 60 F C 2.722 178.467 175.800 -0.092 0.000 1.119 60 F CA 1.303 59.246 58.000 -0.095 0.000 1.451 60 F CB -0.771 38.187 39.000 -0.071 0.000 1.091 60 F HN 0.175 nan 8.300 nan 0.000 0.563 61 S N -0.404 115.307 115.700 0.018 0.000 2.368 61 S HA -0.134 4.334 4.470 -0.002 0.000 0.224 61 S C 2.259 176.798 174.600 -0.102 0.000 1.029 61 S CA 0.905 59.079 58.200 -0.043 0.000 0.988 61 S CB -0.068 63.074 63.200 -0.097 0.000 0.838 61 S HN 0.124 nan 8.310 nan 0.000 0.462 62 K N 0.378 120.645 120.400 -0.221 0.000 2.007 62 K HA 0.027 4.345 4.320 -0.002 0.000 0.206 62 K C -0.229 176.105 176.600 -0.444 0.000 1.047 62 K CA 1.116 57.135 56.287 -0.447 0.000 0.937 62 K CB -0.142 31.927 32.500 -0.720 0.000 0.718 62 K HN 0.360 nan 8.250 nan 0.000 0.438 63 Y N 0.043 120.372 120.300 0.048 0.000 2.726 63 Y HA 0.294 4.843 4.550 -0.002 0.000 0.367 63 Y C 1.185 177.147 175.900 0.103 0.000 1.038 63 Y CA -0.609 57.584 58.100 0.156 0.000 1.174 63 Y CB 0.734 39.245 38.460 0.085 0.000 1.265 63 Y HN 0.056 nan 8.280 nan 0.000 0.622 64 G N -0.047 108.895 108.800 0.238 0.000 2.559 64 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.216 64 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.216 64 G C 1.354 176.363 174.900 0.182 0.000 1.126 64 G CA 0.680 45.887 45.100 0.178 0.000 0.778 64 G HN 0.741 nan 8.290 nan 0.000 0.543 65 Y N 1.003 121.383 120.300 0.134 0.000 2.333 65 Y HA 0.051 4.600 4.550 -0.002 0.000 0.290 65 Y C 1.229 177.191 175.900 0.102 0.000 1.144 65 Y CA -0.462 57.697 58.100 0.099 0.000 1.228 65 Y CB -0.941 37.572 38.460 0.088 0.000 0.985 65 Y HN -0.005 nan 8.280 nan 0.000 0.542 70 N N 3.163 121.869 118.700 0.011 0.000 2.513 70 N HA 0.240 4.979 4.740 -0.002 0.000 0.274 70 N C -2.661 172.863 175.510 0.023 0.000 1.189 70 N CA -1.573 51.495 53.050 0.031 0.000 0.975 70 N CB 0.222 38.753 38.487 0.074 0.000 1.157 70 N HN -0.107 nan 8.380 nan 0.000 0.465 71 P HA 0.043 nan 4.420 nan 0.000 0.262 71 P C 0.680 177.997 177.300 0.028 0.000 1.182 71 P CA 0.590 63.702 63.100 0.019 0.000 0.761 71 P CB 0.186 31.897 31.700 0.018 0.000 0.795 72 G N 1.261 110.075 108.800 0.023 0.000 2.148 72 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.254 72 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.254 72 G C 0.055 174.975 174.900 0.033 0.000 0.981 72 G CA -0.111 45.006 45.100 0.028 0.000 0.670 72 G HN 0.536 nan 8.290 nan 0.000 0.528 73 E N -0.962 119.253 120.200 0.024 0.000 2.264 73 E HA 0.725 5.074 4.350 -0.002 0.000 0.260 73 E C 1.511 178.104 176.600 -0.012 0.000 0.961 73 E CA -0.182 56.224 56.400 0.010 0.000 0.834 73 E CB 0.808 30.507 29.700 -0.000 0.000 1.230 73 E HN 0.506 nan 8.360 nan 0.000 0.412 74 A N 0.891 123.684 122.820 -0.044 0.000 1.971 74 A HA -0.165 4.154 4.320 -0.002 0.000 0.222 74 A C 1.408 179.004 177.584 0.019 0.000 1.182 74 A CA 2.285 54.303 52.037 -0.032 0.000 0.649 74 A CB -0.578 18.361 19.000 -0.103 0.000 0.818 74 A HN 0.492 nan 8.150 nan 0.000 0.458 75 G N -0.561 108.267 108.800 0.046 0.000 4.433 75 G HA2 0.379 4.338 3.960 -0.002 0.000 0.304 75 G HA3 0.379 4.338 3.960 -0.002 0.000 0.304 75 G C 0.596 175.487 174.900 -0.014 0.000 1.254 75 G CA 0.619 45.764 45.100 0.076 0.000 0.999 75 G HN 0.722 nan 8.290 nan 0.000 0.576 76 E N 0.341 120.536 120.200 -0.008 0.000 2.338 76 E HA -0.080 4.269 4.350 -0.002 0.000 0.197 76 E C 0.549 177.132 176.600 -0.028 0.000 1.007 76 E CA 0.777 57.167 56.400 -0.017 0.000 0.849 76 E CB -0.162 29.538 29.700 -0.001 0.000 0.774 76 E HN 0.504 nan 8.360 nan 0.000 0.506 77 N N -1.123 117.559 118.700 -0.029 0.000 2.732 77 N HA 0.010 4.749 4.740 -0.002 0.000 0.259 77 N C -0.037 175.446 175.510 -0.044 0.000 1.402 77 N CA -0.776 52.252 53.050 -0.037 0.000 0.829 77 N CB 0.896 39.371 38.487 -0.020 0.000 1.495 77 N HN -0.189 nan 8.380 nan 0.000 0.511 78 Q N -0.084 119.685 119.800 -0.051 0.000 2.124 78 Q HA -0.076 4.263 4.340 -0.002 0.000 0.202 78 Q C 0.661 176.646 176.000 -0.026 0.000 0.977 78 Q CA 1.895 57.663 55.803 -0.059 0.000 0.850 78 Q CB -0.190 28.511 28.738 -0.063 0.000 0.901 78 Q HN 0.731 nan 8.270 nan 0.000 0.429 79 E N -0.049 120.145 120.200 -0.010 0.000 2.209 79 E HA -0.168 4.181 4.350 -0.002 0.000 0.196 79 E C 1.688 178.308 176.600 0.033 0.000 0.993 79 E CA 1.311 57.716 56.400 0.010 0.000 0.819 79 E CB -0.041 29.666 29.700 0.011 0.000 0.745 79 E HN 0.343 nan 8.360 nan 0.000 0.477 80 K N 0.014 120.434 120.400 0.033 0.000 2.067 80 K HA 0.072 4.391 4.320 -0.002 0.000 0.203 80 K C 2.143 178.806 176.600 0.105 0.000 1.048 80 K CA 0.745 57.067 56.287 0.058 0.000 0.954 80 K CB -0.059 32.466 32.500 0.041 0.000 0.737 80 K HN 0.082 nan 8.250 nan 0.000 0.444 81 I N 1.948 122.570 120.570 0.086 0.000 2.163 81 I HA -0.319 3.850 4.170 -0.002 0.000 0.243 81 I C 1.813 178.104 176.117 0.291 0.000 1.085 81 I CA 1.064 62.463 61.300 0.166 0.000 1.347 81 I CB -0.384 37.553 38.000 -0.104 0.000 1.044 81 I HN 0.169 nan 8.210 nan 0.000 0.408 82 N N 1.152 119.933 118.700 0.135 0.000 2.069 82 N HA -0.197 4.541 4.740 -0.002 0.000 0.191 82 N C 1.752 177.356 175.510 0.156 0.000 1.031 82 N CA 1.397 54.517 53.050 0.117 0.000 0.852 82 N CB -0.276 38.233 38.487 0.037 0.000 1.018 82 N HN 0.352 nan 8.380 nan 0.000 0.423 83 K N -0.071 120.403 120.400 0.123 0.000 2.211 83 K HA -0.035 4.283 4.320 -0.002 0.000 0.203 83 K C 2.186 178.854 176.600 0.113 0.000 1.050 83 K CA 0.548 56.902 56.287 0.111 0.000 0.945 83 K CB -0.207 32.352 32.500 0.098 0.000 0.732 83 K HN 0.229 nan 8.250 nan 0.000 0.451 84 C N 0.333 119.705 119.300 0.119 0.000 2.446 84 C HA -0.115 4.343 4.460 -0.002 0.000 0.277 84 C C 2.359 177.347 174.990 -0.003 0.000 1.275 84 C CA 0.578 59.596 59.018 -0.001 0.000 1.727 84 C CB -0.866 26.861 27.740 -0.021 0.000 2.010 84 C HN 0.452 nan 8.230 nan 0.000 0.486 85 Y N 0.889 121.216 120.300 0.045 0.000 2.224 85 Y HA -0.128 4.420 4.550 -0.002 0.000 0.289 85 Y C 2.770 178.678 175.900 0.013 0.000 1.146 85 Y CA 2.071 60.194 58.100 0.039 0.000 1.182 85 Y CB -0.570 37.921 38.460 0.051 0.000 0.983 85 Y HN 0.326 nan 8.280 nan 0.000 0.524 86 R N 0.558 121.139 120.500 0.134 0.000 2.105 86 R HA -0.199 4.140 4.340 -0.002 0.000 0.239 86 R C 1.135 177.333 176.300 -0.170 0.000 1.135 86 R CA 2.179 58.245 56.100 -0.056 0.000 0.967 86 R CB -0.267 30.010 30.300 -0.038 0.000 0.861 86 R HN 0.292 nan 8.270 nan 0.000 0.442 87 D N 0.073 120.503 120.400 0.050 0.000 2.194 87 D HA -0.049 4.589 4.640 -0.002 0.000 0.204 87 D C 1.850 178.357 176.300 0.345 0.000 0.964 87 D CA 0.880 55.020 54.000 0.233 0.000 0.846 87 D CB -0.007 41.013 40.800 0.368 0.000 0.962 87 D HN 0.320 nan 8.370 nan 0.000 0.490 88 I N 0.423 121.146 120.570 0.256 0.000 2.439 88 I HA -0.179 3.989 4.170 -0.002 0.000 0.251 88 I C 1.883 178.151 176.117 0.251 0.000 1.139 88 I CA 0.871 62.365 61.300 0.324 0.000 1.438 88 I CB -0.001 38.076 38.000 0.129 0.000 1.085 88 I HN -0.131 nan 8.210 nan 0.000 0.427 89 D N 0.077 120.554 120.400 0.128 0.000 2.117 89 D HA -0.220 4.419 4.640 -0.002 0.000 0.198 89 D C 2.222 178.560 176.300 0.064 0.000 0.982 89 D CA 1.313 55.361 54.000 0.081 0.000 0.828 89 D CB 0.114 40.926 40.800 0.019 0.000 0.967 89 D HN 0.258 nan 8.370 nan 0.000 0.464 90 H N -0.806 118.311 119.070 0.077 0.000 2.319 90 H HA -0.173 4.382 4.556 -0.001 0.000 0.297 90 H C 1.892 177.216 175.328 -0.006 0.000 1.097 90 H CA 1.384 57.427 56.048 -0.008 0.000 1.285 90 H CB -0.692 29.030 29.762 -0.067 0.000 1.368 90 H HN 0.352 nan 8.280 nan 0.000 0.495 91 Y N -0.073 120.352 120.300 0.210 0.000 2.224 91 Y HA -0.163 4.386 4.550 -0.002 0.000 0.289 91 Y C 2.567 178.455 175.900 -0.020 0.000 1.146 91 Y CA 0.902 59.057 58.100 0.093 0.000 1.182 91 Y CB -0.129 38.417 38.460 0.143 0.000 0.983 91 Y HN 0.113 nan 8.280 nan 0.000 0.524 92 M N -1.032 118.668 119.600 0.168 0.000 2.419 92 M HA -0.071 4.407 4.480 -0.002 0.000 0.264 92 M C 2.118 178.382 176.300 -0.061 0.000 1.082 92 M CA 1.106 56.434 55.300 0.047 0.000 1.119 92 M CB -0.943 31.715 32.600 0.097 0.000 1.398 92 M HN 0.170 nan 8.290 nan 0.000 0.453 93 R N 0.396 120.817 120.500 -0.132 0.000 2.073 93 R HA 0.005 4.344 4.340 -0.002 0.000 0.229 93 R C 2.047 177.988 176.300 -0.599 0.000 1.120 93 R CA 0.885 56.738 56.100 -0.411 0.000 0.967 93 R CB -0.077 30.006 30.300 -0.363 0.000 0.862 93 R HN 0.293 nan 8.270 nan 0.000 0.436 94 L N 0.127 121.218 121.223 -0.219 0.000 2.275 94 L HA -0.108 4.231 4.340 -0.002 0.000 0.215 94 L C 2.080 178.966 176.870 0.026 0.000 1.119 94 L CA 0.781 55.630 54.840 0.015 0.000 0.790 94 L CB -0.181 41.985 42.059 0.179 0.000 0.919 94 L HN 0.203 nan 8.230 nan 0.000 0.443 95 I N 0.024 120.574 120.570 -0.033 0.000 2.617 95 I HA -0.221 3.948 4.170 -0.002 0.000 0.256 95 I C 2.489 178.597 176.117 -0.015 0.000 1.167 95 I CA 0.745 62.016 61.300 -0.048 0.000 1.469 95 I CB -0.301 37.623 38.000 -0.128 0.000 1.098 95 I HN 0.369 nan 8.210 nan 0.000 0.436 96 N N 0.519 119.197 118.700 -0.037 0.000 2.166 96 N HA -0.251 4.488 4.740 -0.002 0.000 0.186 96 N C 1.977 177.583 175.510 0.159 0.000 1.019 96 N CA 1.568 54.638 53.050 0.033 0.000 0.856 96 N CB -0.056 38.410 38.487 -0.035 0.000 0.993 96 N HN 0.229 nan 8.380 nan 0.000 0.426 97 Y N 1.694 122.022 120.300 0.047 0.000 2.145 97 Y HA -0.062 4.487 4.550 -0.002 0.000 0.286 97 Y C 2.860 178.753 175.900 -0.012 0.000 1.145 97 Y CA 1.117 59.241 58.100 0.041 0.000 1.148 97 Y CB -1.192 37.326 38.460 0.096 0.000 0.981 97 Y HN 0.082 nan 8.280 nan 0.000 0.507 98 T N 0.859 115.489 114.554 0.127 0.000 2.720 98 T HA -0.166 4.182 4.350 -0.002 0.000 0.268 98 T C 2.261 176.959 174.700 -0.003 0.000 1.037 98 T CA 1.361 63.460 62.100 -0.002 0.000 1.144 98 T CB -0.621 68.209 68.868 -0.063 0.000 0.864 98 T HN 0.190 nan 8.240 nan 0.000 0.444 99 L N 0.628 121.868 121.223 0.028 0.000 2.017 99 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 99 L C 2.669 179.566 176.870 0.045 0.000 1.073 99 L CA 0.988 55.850 54.840 0.037 0.000 0.745 99 L CB -0.741 41.358 42.059 0.066 0.000 0.894 99 L HN 0.152 nan 8.230 nan 0.000 0.432 100 V N -0.833 119.124 119.914 0.073 0.000 2.261 100 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 100 V C 2.410 178.516 176.094 0.019 0.000 1.047 100 V CA 1.653 63.986 62.300 0.055 0.000 1.015 100 V CB -0.433 31.440 31.823 0.084 0.000 0.642 100 V HN 0.194 nan 8.190 nan 0.000 0.446 101 V N 0.235 120.151 119.914 0.003 0.000 2.343 101 V HA -0.006 4.113 4.120 -0.002 0.000 0.247 101 V C 1.753 177.823 176.094 -0.040 0.000 1.051 101 V CA 1.778 64.058 62.300 -0.033 0.000 1.036 101 V CB -1.267 30.519 31.823 -0.062 0.000 0.654 101 V HN 0.886 nan 8.190 nan 0.000 0.451 102 G N -0.334 108.441 108.800 -0.042 0.000 2.291 102 G HA2 0.186 4.145 3.960 -0.002 0.000 0.271 102 G HA3 0.186 4.145 3.960 -0.002 0.000 0.271 102 G C 0.203 175.060 174.900 -0.073 0.000 1.099 102 G CA 0.203 45.275 45.100 -0.048 0.000 0.919 102 G HN 1.412 nan 8.290 nan 0.000 0.496 103 G N -2.270 106.467 108.800 -0.105 0.000 2.411 103 G HA2 0.601 4.560 3.960 -0.002 0.000 0.295 103 G HA3 0.601 4.560 3.960 -0.002 0.000 0.295 103 G C -0.018 174.767 174.900 -0.192 0.000 1.542 103 G CA 0.589 45.604 45.100 -0.141 0.000 0.814 103 G HN 0.888 nan 8.290 nan 0.000 0.557 104 T N 0.209 114.608 114.554 -0.259 0.000 3.163 104 T HA 0.275 4.623 4.350 -0.002 0.000 0.252 104 T C 2.182 176.740 174.700 -0.236 0.000 1.056 104 T CA 1.528 63.428 62.100 -0.334 0.000 0.947 104 T CB -0.607 67.851 68.868 -0.684 0.000 1.016 104 T HN 0.977 nan 8.240 nan 0.000 0.554 105 G N 2.742 111.413 108.800 -0.215 0.000 2.529 105 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.219 105 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.219 105 G C -0.665 174.007 174.900 -0.380 0.000 1.177 105 G CA 0.781 45.730 45.100 -0.251 0.000 0.773 105 G HN 0.422 nan 8.290 nan 0.000 0.573 106 P HA -0.110 nan 4.420 nan 0.000 0.215 106 P C 2.040 179.199 177.300 -0.236 0.000 1.157 106 P CA 0.680 63.473 63.100 -0.512 0.000 0.874 106 P CB -0.121 31.493 31.700 -0.144 0.000 0.790 107 L N -0.223 120.949 121.223 -0.084 0.000 1.994 107 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 107 L C 1.828 178.729 176.870 0.051 0.000 1.071 107 L CA 2.102 56.965 54.840 0.039 0.000 0.745 107 L CB -1.506 40.572 42.059 0.031 0.000 0.892 107 L HN -0.140 nan 8.230 nan 0.000 0.431 108 D N -0.433 119.968 120.400 0.002 0.000 2.108 108 D HA -0.226 4.412 4.640 -0.002 0.000 0.190 108 D C 2.177 178.460 176.300 -0.027 0.000 0.995 108 D CA 1.745 55.759 54.000 0.022 0.000 0.834 108 D CB -0.024 40.771 40.800 -0.008 0.000 0.967 108 D HN 0.417 nan 8.370 nan 0.000 0.446 109 E N -0.899 119.214 120.200 -0.145 0.000 2.028 109 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 109 E C 2.025 178.671 176.600 0.077 0.000 0.988 109 E CA 0.917 57.238 56.400 -0.132 0.000 0.799 109 E CB 0.005 29.471 29.700 -0.390 0.000 0.755 109 E HN 0.362 nan 8.360 nan 0.000 0.447 110 W N -1.181 120.120 121.300 0.003 0.000 2.812 110 W HA 0.305 4.962 4.660 -0.004 0.000 0.263 110 W C 1.850 178.339 176.519 -0.050 0.000 1.284 110 W CA 0.718 58.050 57.345 -0.021 0.000 1.430 110 W CB -0.537 28.923 29.460 0.001 0.000 1.088 110 W HN 0.149 nan 8.180 nan 0.000 0.623 111 G N -0.510 108.394 108.800 0.172 0.000 2.720 111 G HA2 0.057 4.015 3.960 -0.002 0.000 0.204 111 G HA3 0.057 4.015 3.960 -0.002 0.000 0.204 111 G C 1.458 176.426 174.900 0.113 0.000 1.113 111 G CA 0.124 45.273 45.100 0.082 0.000 0.805 111 G HN 0.057 nan 8.290 nan 0.000 0.536 112 I N 1.354 121.995 120.570 0.118 0.000 2.731 112 I HA 0.219 4.388 4.170 -0.002 0.000 0.260 112 I C 1.730 177.859 176.117 0.019 0.000 1.138 112 I CA 0.074 61.432 61.300 0.096 0.000 1.461 112 I CB 0.149 38.210 38.000 0.101 0.000 1.128 112 I HN 0.101 nan 8.210 nan 0.000 0.438 113 A N 0.942 123.773 122.820 0.017 0.000 2.491 113 A HA 0.416 4.735 4.320 -0.002 0.000 0.261 113 A C 1.237 178.799 177.584 -0.036 0.000 1.101 113 A CA 0.733 52.766 52.037 -0.007 0.000 0.772 113 A CB -0.433 18.573 19.000 0.009 0.000 1.043 113 A HN 0.705 nan 8.150 nan 0.000 0.501 114 G N 1.360 110.122 108.800 -0.063 0.000 2.234 114 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.235 114 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.235 114 G C 1.352 176.141 174.900 -0.184 0.000 0.997 114 G CA 1.024 46.068 45.100 -0.094 0.000 0.623 114 G HN 1.899 nan 8.290 nan 0.000 0.514 115 A N 0.535 123.204 122.820 -0.252 0.000 1.892 115 A HA -0.011 4.308 4.320 -0.002 0.000 0.218 115 A C 2.159 179.407 177.584 -0.561 0.000 1.188 115 A CA 2.536 54.242 52.037 -0.552 0.000 0.631 115 A CB -0.614 18.152 19.000 -0.390 0.000 0.822 115 A HN 0.594 nan 8.150 nan 0.000 0.447 116 R N -0.577 119.771 120.500 -0.253 0.000 2.103 116 R HA -0.221 4.117 4.340 -0.002 0.000 0.242 116 R C 1.994 178.233 176.300 -0.101 0.000 1.142 116 R CA 2.063 58.088 56.100 -0.126 0.000 0.960 116 R CB -0.158 30.099 30.300 -0.071 0.000 0.858 116 R HN 0.607 nan 8.270 nan 0.000 0.439 117 E N -0.723 119.407 120.200 -0.116 0.000 2.033 117 E HA -0.077 4.272 4.350 -0.002 0.000 0.189 117 E C 1.957 178.511 176.600 -0.077 0.000 0.979 117 E CA 0.989 57.345 56.400 -0.073 0.000 0.802 117 E CB -0.182 29.479 29.700 -0.066 0.000 0.763 117 E HN 0.037 nan 8.360 nan 0.000 0.449 118 V N 0.655 120.477 119.914 -0.154 0.000 2.332 118 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 118 V C 1.705 177.821 176.094 0.038 0.000 1.055 118 V CA 1.658 63.894 62.300 -0.107 0.000 1.038 118 V CB -0.542 31.151 31.823 -0.216 0.000 0.651 118 V HN 0.308 nan 8.190 nan 0.000 0.450 119 Y N -0.429 119.871 120.300 -0.001 0.000 2.561 119 Y HA 0.050 4.600 4.550 -0.001 0.000 0.291 119 Y C 2.403 178.315 175.900 0.020 0.000 1.141 119 Y CA 0.371 58.478 58.100 0.012 0.000 1.303 119 Y CB -0.596 37.844 38.460 -0.033 0.000 1.015 119 Y HN 0.145 nan 8.280 nan 0.000 0.547 120 R N 0.226 120.803 120.500 0.129 0.000 2.057 120 R HA -0.016 4.323 4.340 -0.002 0.000 0.224 120 R C 2.020 178.361 176.300 0.069 0.000 1.136 120 R CA 1.829 57.977 56.100 0.080 0.000 0.968 120 R CB -1.023 29.301 30.300 0.040 0.000 0.863 120 R HN 0.124 nan 8.270 nan 0.000 0.433 121 T N 0.735 115.324 114.554 0.057 0.000 2.977 121 T HA -0.062 4.287 4.350 -0.002 0.000 0.271 121 T C 0.798 175.538 174.700 0.066 0.000 1.105 121 T CA 0.859 62.988 62.100 0.048 0.000 1.116 121 T CB -0.014 68.874 68.868 0.033 0.000 0.878 121 T HN -0.004 nan 8.240 nan 0.000 0.509 122 L N 0.545 121.827 121.223 0.098 0.000 2.766 122 L HA 0.417 4.756 4.340 -0.002 0.000 0.242 122 L C 0.526 177.455 176.870 0.100 0.000 1.136 122 L CA 0.076 54.979 54.840 0.106 0.000 0.933 122 L CB -0.763 41.386 42.059 0.149 0.000 1.241 122 L HN 0.183 nan 8.230 nan 0.000 0.522 123 N N 0.633 119.392 118.700 0.098 0.000 2.708 123 N HA -0.234 4.504 4.740 -0.002 0.000 0.255 123 N C -1.207 174.343 175.510 0.066 0.000 1.046 123 N CA 0.485 53.582 53.050 0.078 0.000 0.715 123 N CB -1.092 37.431 38.487 0.059 0.000 0.895 123 N HN 0.255 nan 8.380 nan 0.000 0.545 124 L N 0.724 122.000 121.223 0.088 0.000 2.343 124 L HA 0.593 4.932 4.340 -0.002 0.000 0.278 124 L C -2.078 174.830 176.870 0.064 0.000 0.996 124 L CA -1.815 53.059 54.840 0.055 0.000 0.831 124 L CB 1.842 43.935 42.059 0.057 0.000 1.232 124 L HN 0.053 nan 8.230 nan 0.000 0.413 125 P HA 0.253 nan 4.420 nan 0.000 0.280 125 P C 0.262 177.584 177.300 0.038 0.000 1.244 125 P CA -0.272 62.825 63.100 -0.003 0.000 0.784 125 P CB 1.519 33.173 31.700 -0.076 0.000 0.913 126 S N 2.225 117.945 115.700 0.033 0.000 2.368 126 S HA -0.151 4.318 4.470 -0.002 0.000 0.224 126 S C 1.960 176.559 174.600 -0.002 0.000 1.029 126 S CA 1.472 59.698 58.200 0.044 0.000 0.988 126 S CB -0.804 62.420 63.200 0.040 0.000 0.838 126 S HN 0.608 nan 8.310 nan 0.000 0.462 127 A N 1.407 124.188 122.820 -0.066 0.000 2.024 127 A HA 0.020 4.339 4.320 -0.002 0.000 0.220 127 A C 2.244 179.791 177.584 -0.062 0.000 1.164 127 A CA 1.730 53.720 52.037 -0.078 0.000 0.643 127 A CB -0.854 18.063 19.000 -0.138 0.000 0.806 127 A HN 0.517 nan 8.150 nan 0.000 0.451 128 A N -1.327 121.366 122.820 -0.211 0.000 1.854 128 A HA 0.013 4.332 4.320 -0.002 0.000 0.214 128 A C 2.051 179.439 177.584 -0.328 0.000 1.192 128 A CA 1.380 53.286 52.037 -0.219 0.000 0.611 128 A CB -0.784 17.978 19.000 -0.396 0.000 0.832 128 A HN 0.539 nan 8.150 nan 0.000 0.442 129 Y N 0.084 120.126 120.300 -0.429 0.000 2.224 129 Y HA -0.134 4.415 4.550 -0.002 0.000 0.289 129 Y C 2.203 177.476 175.900 -1.045 0.000 1.146 129 Y CA 1.466 59.142 58.100 -0.707 0.000 1.182 129 Y CB -0.379 37.773 38.460 -0.512 0.000 0.983 129 Y HN 0.216 nan 8.280 nan 0.000 0.524 130 I N -0.677 119.647 120.570 -0.411 0.000 2.315 130 I HA -0.314 3.854 4.170 -0.002 0.000 0.248 130 I C 2.549 178.555 176.117 -0.186 0.000 1.117 130 I CA 1.065 62.200 61.300 -0.275 0.000 1.404 130 I CB -0.558 37.419 38.000 -0.039 0.000 1.071 130 I HN 0.192 nan 8.210 nan 0.000 0.419 131 A N 0.798 123.547 122.820 -0.118 0.000 1.933 131 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 131 A C 2.546 180.063 177.584 -0.111 0.000 1.175 131 A CA 1.836 53.842 52.037 -0.052 0.000 0.628 131 A CB -0.742 18.256 19.000 -0.004 0.000 0.814 131 A HN 0.433 nan 8.150 nan 0.000 0.444 132 A N -0.803 121.843 122.820 -0.289 0.000 1.902 132 A HA 0.038 4.357 4.320 -0.002 0.000 0.217 132 A C 1.855 179.460 177.584 0.035 0.000 1.181 132 A CA 1.637 53.543 52.037 -0.218 0.000 0.623 132 A CB -0.670 18.091 19.000 -0.398 0.000 0.818 132 A HN 0.469 nan 8.150 nan 0.000 0.443 133 F N -0.589 119.372 119.950 0.018 0.000 2.234 133 F HA 0.005 4.531 4.527 -0.002 0.000 0.296 133 F C 2.392 178.212 175.800 0.033 0.000 1.089 133 F CA 0.229 58.230 58.000 0.002 0.000 1.343 133 F CB -1.219 37.741 39.000 -0.066 0.000 1.040 133 F HN 0.018 nan 8.300 nan 0.000 0.498 134 V N -0.196 119.828 119.914 0.184 0.000 2.427 134 V HA -0.277 3.841 4.120 -0.002 0.000 0.248 134 V C 2.277 178.447 176.094 0.126 0.000 1.051 134 V CA 1.465 63.844 62.300 0.131 0.000 1.048 134 V CB -0.740 31.141 31.823 0.098 0.000 0.666 134 V HN 0.245 nan 8.190 nan 0.000 0.456 135 F N 1.527 121.505 119.950 0.046 0.000 2.026 135 F HA -0.251 4.274 4.527 -0.002 0.000 0.296 135 F C 2.559 178.418 175.800 0.098 0.000 1.133 135 F CA 2.555 60.585 58.000 0.050 0.000 1.188 135 F CB -0.833 38.178 39.000 0.020 0.000 0.968 135 F HN 0.121 nan 8.300 nan 0.000 0.476 136 T N 1.242 115.921 114.554 0.208 0.000 2.737 136 T HA -0.241 4.108 4.350 -0.002 0.000 0.269 136 T C 2.201 177.021 174.700 0.200 0.000 1.040 136 T CA 1.463 63.685 62.100 0.205 0.000 1.142 136 T CB -0.376 68.671 68.868 0.299 0.000 0.861 136 T HN 0.189 nan 8.240 nan 0.000 0.456 137 R N 1.067 121.650 120.500 0.138 0.000 2.062 137 R HA -0.092 4.246 4.340 -0.002 0.000 0.231 137 R C 1.594 177.940 176.300 0.076 0.000 1.136 137 R CA 1.640 57.816 56.100 0.127 0.000 0.948 137 R CB -0.492 29.846 30.300 0.063 0.000 0.845 137 R HN 0.275 nan 8.270 nan 0.000 0.430 138 D N 0.126 120.512 120.400 -0.023 0.000 2.347 138 D HA -0.030 4.609 4.640 -0.002 0.000 0.213 138 D C 0.384 176.592 176.300 -0.153 0.000 0.985 138 D CA 0.386 54.344 54.000 -0.070 0.000 0.879 138 D CB 0.032 40.791 40.800 -0.069 0.000 0.919 138 D HN -0.118 nan 8.370 nan 0.000 0.526 139 R N 1.591 121.940 120.500 -0.250 0.000 2.298 139 R HA 0.252 4.590 4.340 -0.002 0.000 0.310 139 R C 0.471 176.692 176.300 -0.132 0.000 1.068 139 R CA -0.065 55.860 56.100 -0.293 0.000 0.957 139 R CB 0.115 30.137 30.300 -0.465 0.000 1.003 139 R HN 0.128 nan 8.270 nan 0.000 0.454 144 M N -0.680 118.872 119.600 -0.081 0.000 2.895 144 M HA 0.470 4.949 4.480 -0.002 0.000 0.271 144 M C -0.888 175.386 176.300 -0.043 0.000 1.174 144 M CA -0.873 54.388 55.300 -0.064 0.000 0.816 144 M CB 1.936 34.484 32.600 -0.086 0.000 1.647 144 M HN -0.154 nan 8.290 nan 0.000 0.506 145 S N 0.956 116.640 115.700 -0.026 0.000 2.587 145 S HA 0.527 4.996 4.470 -0.002 0.000 0.260 145 S C 1.063 175.658 174.600 -0.009 0.000 1.353 145 S CA 0.024 58.215 58.200 -0.014 0.000 0.995 145 S CB 0.915 64.111 63.200 -0.006 0.000 0.912 145 S HN 1.073 nan 8.310 nan 0.000 0.568 146 A N 1.050 123.869 122.820 -0.003 0.000 1.845 146 A HA -0.096 4.223 4.320 -0.002 0.000 0.215 146 A C 2.367 179.958 177.584 0.012 0.000 1.195 146 A CA 1.356 53.395 52.037 0.003 0.000 0.616 146 A CB -1.052 17.950 19.000 0.003 0.000 0.832 146 A HN 0.802 nan 8.150 nan 0.000 0.443 147 Q N -0.485 119.322 119.800 0.012 0.000 2.167 147 Q HA -0.049 4.289 4.340 -0.002 0.000 0.202 147 Q C 2.321 178.337 176.000 0.027 0.000 0.970 147 Q CA 1.462 57.275 55.803 0.018 0.000 0.855 147 Q CB -0.803 27.943 28.738 0.014 0.000 0.911 147 Q HN 0.667 nan 8.270 nan 0.000 0.438 148 A N 0.689 123.524 122.820 0.024 0.000 1.933 148 A HA -0.049 4.270 4.320 -0.002 0.000 0.218 148 A C 2.335 179.956 177.584 0.061 0.000 1.175 148 A CA 1.629 53.688 52.037 0.036 0.000 0.628 148 A CB -0.935 18.075 19.000 0.016 0.000 0.814 148 A HN 0.433 nan 8.150 nan 0.000 0.444 149 G N -0.336 108.488 108.800 0.040 0.000 2.418 149 G HA2 0.067 4.026 3.960 -0.002 0.000 0.217 149 G HA3 0.067 4.026 3.960 -0.002 0.000 0.217 149 G C 0.968 175.930 174.900 0.103 0.000 1.158 149 G CA 0.953 46.088 45.100 0.058 0.000 0.771 149 G HN 0.328 nan 8.290 nan 0.000 0.545 162 F N 2.913 122.863 119.950 -0.001 0.000 2.113 162 F HA -0.154 4.372 4.527 -0.002 0.000 0.297 162 F C 2.429 178.229 175.800 0.000 0.000 1.103 162 F CA 2.299 60.299 58.000 0.000 0.000 1.248 162 F CB 0.038 39.040 39.000 0.004 0.000 0.999 162 F HN 0.222 nan 8.300 nan 0.000 0.475 163 C N -1.967 117.434 119.300 0.168 0.000 2.563 163 C HA 0.172 4.631 4.460 -0.002 0.000 0.268 163 C C 2.239 177.227 174.990 -0.004 0.000 1.365 163 C CA 0.677 59.726 59.018 0.052 0.000 1.754 163 C CB -1.456 26.364 27.740 0.134 0.000 1.932 163 C HN 0.420 nan 8.230 nan 0.000 0.536 164 T N 1.290 115.851 114.554 0.012 0.000 3.081 164 T HA 0.224 4.573 4.350 -0.002 0.000 0.255 164 T C 2.118 176.818 174.700 0.001 0.000 1.113 164 T CA 1.097 63.206 62.100 0.014 0.000 1.082 164 T CB -0.116 68.768 68.868 0.028 0.000 0.939 164 T HN 0.703 nan 8.240 nan 0.000 0.506 165 A N 1.569 124.356 122.820 -0.056 0.000 1.929 165 A HA 0.097 4.416 4.320 -0.002 0.000 0.216 165 A C 2.141 179.660 177.584 -0.107 0.000 1.176 165 A CA 0.794 52.778 52.037 -0.088 0.000 0.628 165 A CB -0.498 18.423 19.000 -0.132 0.000 0.816 165 A HN 0.333 nan 8.150 nan 0.000 0.444 166 L N -0.104 121.004 121.223 -0.191 0.000 2.056 166 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 166 L C 1.953 178.761 176.870 -0.103 0.000 1.078 166 L CA 1.818 56.519 54.840 -0.232 0.000 0.749 166 L CB -1.359 40.539 42.059 -0.268 0.000 0.901 166 L HN 0.366 nan 8.230 nan 0.000 0.433 167 D N -0.958 119.423 120.400 -0.031 0.000 2.117 167 D HA -0.249 4.390 4.640 -0.002 0.000 0.197 167 D C 2.031 178.347 176.300 0.026 0.000 0.987 167 D CA 1.073 55.080 54.000 0.011 0.000 0.829 167 D CB -0.084 40.732 40.800 0.026 0.000 0.961 167 D HN 0.279 nan 8.370 nan 0.000 0.460 168 Y N 1.296 121.553 120.300 -0.072 0.000 2.193 168 Y HA -0.188 4.360 4.550 -0.003 0.000 0.285 168 Y C 2.280 178.133 175.900 -0.078 0.000 1.166 168 Y CA 1.276 59.337 58.100 -0.064 0.000 1.181 168 Y CB -0.267 38.151 38.460 -0.069 0.000 0.976 168 Y HN -0.042 nan 8.280 nan 0.000 0.520 169 L N 0.093 121.324 121.223 0.012 0.000 2.056 169 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 169 L C 2.514 179.349 176.870 -0.059 0.000 1.078 169 L CA 1.389 56.159 54.840 -0.118 0.000 0.749 169 L CB -0.608 41.208 42.059 -0.406 0.000 0.901 169 L HN 0.451 nan 8.230 nan 0.000 0.433 170 I N -1.360 119.220 120.570 0.017 0.000 2.315 170 I HA -0.240 3.929 4.170 -0.002 0.000 0.248 170 I C 1.914 178.041 176.117 0.018 0.000 1.117 170 I CA 1.600 62.962 61.300 0.103 0.000 1.404 170 I CB -1.110 36.962 38.000 0.120 0.000 1.071 170 I HN 0.350 nan 8.210 nan 0.000 0.419 171 N N 1.705 120.378 118.700 -0.044 0.000 2.223 171 N HA -0.130 4.609 4.740 -0.002 0.000 0.185 171 N C 1.930 177.366 175.510 -0.123 0.000 1.016 171 N CA 1.633 54.630 53.050 -0.088 0.000 0.863 171 N CB -0.124 38.285 38.487 -0.130 0.000 0.983 171 N HN 0.430 nan 8.380 nan 0.000 0.429 172 S N 1.129 116.734 115.700 -0.159 0.000 2.368 172 S HA -0.010 4.458 4.470 -0.002 0.000 0.225 172 S C 1.834 176.405 174.600 -0.049 0.000 1.030 172 S CA 0.725 58.843 58.200 -0.136 0.000 0.999 172 S CB -0.094 63.040 63.200 -0.110 0.000 0.844 172 S HN 0.264 nan 8.310 nan 0.000 0.459 173 L N 0.968 122.190 121.223 -0.001 0.000 2.612 173 L HA 0.208 4.546 4.340 -0.002 0.000 0.230 173 L C 0.486 177.365 176.870 0.014 0.000 1.140 173 L CA -0.030 54.827 54.840 0.029 0.000 0.896 173 L CB -0.018 42.090 42.059 0.080 0.000 1.065 173 L HN 0.088 nan 8.230 nan 0.000 0.447 174 S N 0.000 115.696 115.700 -0.007 0.000 2.498 174 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 174 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 174 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517