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 2vby_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALDDIDRILV RELAADGRAT LSELATRAGL SVSAVQSRVR RLESRGVVQG DATA SEQUENCE YSARINPEAV GHLLSAFVAI TPLDPSQPDD APARLEHIEE VESCYSVAGE DATA SEQUENCE ESYVLLVRVA SARALEDLLQ RIRTTANVRT RSTIILNTFY SDRQHIP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.583 177.584 -0.002 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 4 A CB 0.000 19.000 19.000 0.001 0.000 0.831 5 L N 3.099 124.320 121.223 -0.004 0.000 2.388 5 L HA 0.338 4.673 4.340 -0.008 0.000 0.267 5 L C -0.335 176.531 176.870 -0.005 0.000 0.995 5 L CA -0.387 54.450 54.840 -0.005 0.000 0.864 5 L CB 1.413 43.467 42.059 -0.009 0.000 1.216 5 L HN 0.928 nan 8.230 nan 0.000 0.430 6 D N 0.535 120.933 120.400 -0.003 0.000 2.384 6 D HA 0.022 4.657 4.640 -0.008 0.000 0.244 6 D C 0.745 177.043 176.300 -0.004 0.000 1.251 6 D CA -0.442 53.556 54.000 -0.003 0.000 0.961 6 D CB 1.039 41.838 40.800 -0.001 0.000 1.116 6 D HN 0.303 nan 8.370 nan 0.000 0.484 7 D N -0.271 120.127 120.400 -0.004 0.000 2.172 7 D HA -0.160 4.475 4.640 -0.008 0.000 0.196 7 D C 1.920 178.218 176.300 -0.003 0.000 0.999 7 D CA 0.908 54.906 54.000 -0.005 0.000 0.856 7 D CB -0.141 40.657 40.800 -0.003 0.000 0.934 7 D HN 0.314 nan 8.370 nan 0.000 0.453 8 I N 1.487 122.056 120.570 -0.000 0.000 2.163 8 I HA -0.183 3.983 4.170 -0.008 0.000 0.240 8 I C 1.825 177.944 176.117 0.003 0.000 1.081 8 I CA 1.115 62.417 61.300 0.002 0.000 1.353 8 I CB -1.026 36.976 38.000 0.004 0.000 1.054 8 I HN -0.053 nan 8.210 nan 0.000 0.407 9 D N 0.373 120.774 120.400 0.002 0.000 2.117 9 D HA -0.185 4.450 4.640 -0.008 0.000 0.197 9 D C 2.315 178.614 176.300 -0.002 0.000 0.987 9 D CA 0.943 54.945 54.000 0.003 0.000 0.829 9 D CB -0.258 40.543 40.800 0.002 0.000 0.961 9 D HN 0.202 nan 8.370 nan 0.000 0.460 10 R N 0.210 120.705 120.500 -0.008 0.000 2.134 10 R HA -0.167 4.168 4.340 -0.008 0.000 0.248 10 R C 2.493 178.787 176.300 -0.010 0.000 1.143 10 R CA 1.208 57.298 56.100 -0.016 0.000 0.957 10 R CB -0.397 29.891 30.300 -0.020 0.000 0.867 10 R HN 0.217 nan 8.270 nan 0.000 0.441 11 I N 0.292 120.860 120.570 -0.003 0.000 2.226 11 I HA -0.300 3.866 4.170 -0.008 0.000 0.245 11 I C 2.043 178.166 176.117 0.009 0.000 1.100 11 I CA 1.158 62.459 61.300 0.002 0.000 1.374 11 I CB -0.216 37.787 38.000 0.004 0.000 1.057 11 I HN 0.173 nan 8.210 nan 0.000 0.413 12 L N 0.212 121.443 121.223 0.013 0.000 1.989 12 L HA -0.205 4.131 4.340 -0.008 0.000 0.211 12 L C 2.729 179.616 176.870 0.029 0.000 1.071 12 L CA 1.683 56.537 54.840 0.024 0.000 0.749 12 L CB -1.017 41.059 42.059 0.027 0.000 0.890 12 L HN 0.277 nan 8.230 nan 0.000 0.431 13 V N -1.798 118.126 119.914 0.017 0.000 2.453 13 V HA -0.194 3.921 4.120 -0.008 0.000 0.247 13 V C 2.629 178.730 176.094 0.012 0.000 1.048 13 V CA 1.609 63.916 62.300 0.013 0.000 1.049 13 V CB -0.812 31.008 31.823 -0.005 0.000 0.672 13 V HN 0.464 nan 8.190 nan 0.000 0.457 14 R N 0.181 120.683 120.500 0.004 0.000 2.081 14 R HA -0.163 4.172 4.340 -0.008 0.000 0.235 14 R C 2.320 178.632 176.300 0.020 0.000 1.131 14 R CA 2.019 58.121 56.100 0.004 0.000 0.960 14 R CB -0.329 29.966 30.300 -0.008 0.000 0.856 14 R HN 0.577 nan 8.270 nan 0.000 0.436 15 E N 0.736 120.950 120.200 0.024 0.000 2.106 15 E HA -0.159 4.187 4.350 -0.008 0.000 0.192 15 E C 2.108 178.737 176.600 0.048 0.000 0.984 15 E CA 1.007 57.426 56.400 0.032 0.000 0.806 15 E CB -0.118 29.600 29.700 0.030 0.000 0.750 15 E HN 0.426 nan 8.360 nan 0.000 0.458 16 L N 0.297 121.557 121.223 0.061 0.000 2.209 16 L HA 0.013 4.349 4.340 -0.008 0.000 0.207 16 L C 2.448 179.369 176.870 0.086 0.000 1.094 16 L CA 0.660 55.560 54.840 0.100 0.000 0.790 16 L CB -0.379 41.769 42.059 0.148 0.000 0.932 16 L HN 0.015 nan 8.230 nan 0.000 0.447 17 A N 0.459 123.309 122.820 0.050 0.000 1.873 17 A HA -0.274 4.041 4.320 -0.008 0.000 0.218 17 A C 2.473 180.086 177.584 0.049 0.000 1.193 17 A CA 2.189 54.250 52.037 0.040 0.000 0.629 17 A CB -0.863 18.155 19.000 0.029 0.000 0.826 17 A HN 0.389 nan 8.150 nan 0.000 0.447 18 A N -1.870 120.978 122.820 0.046 0.000 2.014 18 A HA 0.154 4.470 4.320 -0.008 0.000 0.218 18 A C 0.806 178.418 177.584 0.048 0.000 1.163 18 A CA 1.598 53.661 52.037 0.043 0.000 0.652 18 A CB -0.076 18.945 19.000 0.035 0.000 0.808 18 A HN 0.471 nan 8.150 nan 0.000 0.449 19 D N -2.379 118.055 120.400 0.057 0.000 2.318 19 D HA 0.358 4.993 4.640 -0.008 0.000 0.233 19 D C 0.559 176.907 176.300 0.079 0.000 1.348 19 D CA 0.336 54.371 54.000 0.057 0.000 0.983 19 D CB 0.380 41.203 40.800 0.040 0.000 1.416 19 D HN -0.021 nan 8.370 nan 0.000 0.558 20 G N 1.972 110.837 108.800 0.108 0.000 2.985 20 G HA2 -0.052 3.904 3.960 -0.008 0.000 0.209 20 G HA3 -0.052 3.904 3.960 -0.008 0.000 0.209 20 G C 1.153 176.105 174.900 0.086 0.000 1.165 20 G CA -0.038 45.176 45.100 0.190 0.000 0.776 20 G HN 0.368 nan 8.290 nan 0.000 0.541 21 R N -0.118 120.403 120.500 0.036 0.000 2.334 21 R HA 0.386 4.722 4.340 -0.008 0.000 0.212 21 R C 1.287 177.578 176.300 -0.016 0.000 0.897 21 R CA 0.200 56.289 56.100 -0.017 0.000 1.056 21 R CB 0.316 30.610 30.300 -0.010 0.000 1.046 21 R HN 0.245 nan 8.270 nan 0.000 0.513 22 A N 2.024 124.849 122.820 0.008 0.000 2.545 22 A HA -0.152 4.163 4.320 -0.008 0.000 0.251 22 A C 0.449 178.026 177.584 -0.013 0.000 1.021 22 A CA 1.016 53.057 52.037 0.007 0.000 0.970 22 A CB -0.185 nan 19.000 nan 0.000 0.842 22 A HN 0.372 nan 8.150 nan 0.000 0.430 23 T N 1.386 115.933 114.554 -0.012 0.000 2.945 23 T HA 0.539 4.884 4.350 -0.008 0.000 0.286 23 T C 1.145 175.838 174.700 -0.012 0.000 1.025 23 T CA -0.863 61.225 62.100 -0.020 0.000 1.039 23 T CB 0.948 69.805 68.868 -0.019 0.000 1.068 23 T HN 0.353 nan 8.240 nan 0.000 0.497 24 L N 1.896 123.109 121.223 -0.017 0.000 2.021 24 L HA -0.152 4.183 4.340 -0.008 0.000 0.215 24 L C 3.021 179.889 176.870 -0.004 0.000 1.074 24 L CA 2.536 57.370 54.840 -0.010 0.000 0.760 24 L CB -1.692 40.359 42.059 -0.014 0.000 0.889 24 L HN 1.030 nan 8.230 nan 0.000 0.433 25 S N -1.482 114.214 115.700 -0.006 0.000 2.368 25 S HA -0.195 4.271 4.470 -0.008 0.000 0.225 25 S C 1.871 176.470 174.600 -0.001 0.000 1.030 25 S CA 1.189 59.387 58.200 -0.003 0.000 0.999 25 S CB -0.307 62.890 63.200 -0.005 0.000 0.844 25 S HN 0.449 nan 8.310 nan 0.000 0.459 26 E N 1.481 121.680 120.200 -0.001 0.000 2.051 26 E HA -0.032 4.313 4.350 -0.008 0.000 0.192 26 E C 2.213 178.817 176.600 0.005 0.000 0.991 26 E CA 1.249 57.650 56.400 0.002 0.000 0.799 26 E CB -0.542 29.159 29.700 0.002 0.000 0.748 26 E HN 0.591 nan 8.360 nan 0.000 0.449 27 L N 0.486 121.713 121.223 0.007 0.000 1.989 27 L HA -0.213 4.122 4.340 -0.008 0.000 0.211 27 L C 2.660 179.536 176.870 0.009 0.000 1.071 27 L CA 1.411 56.257 54.840 0.011 0.000 0.749 27 L CB -0.709 41.359 42.059 0.015 0.000 0.890 27 L HN 0.066 nan 8.230 nan 0.000 0.431 28 A N 0.097 122.921 122.820 0.006 0.000 1.883 28 A HA -0.282 4.034 4.320 -0.008 0.000 0.217 28 A C 2.442 180.029 177.584 0.004 0.000 1.186 28 A CA 2.642 54.682 52.037 0.005 0.000 0.624 28 A CB -1.177 17.825 19.000 0.003 0.000 0.822 28 A HN 0.530 nan 8.150 nan 0.000 0.444 29 T N -2.330 112.226 114.554 0.004 0.000 3.007 29 T HA -0.066 4.279 4.350 -0.008 0.000 0.270 29 T C 1.826 176.529 174.700 0.004 0.000 1.107 29 T CA 1.286 63.389 62.100 0.004 0.000 1.118 29 T CB -0.323 68.546 68.868 0.003 0.000 0.889 29 T HN 0.539 nan 8.240 nan 0.000 0.506 30 R N 0.447 120.950 120.500 0.006 0.000 2.080 30 R HA 0.328 4.663 4.340 -0.008 0.000 0.222 30 R C 2.749 179.053 176.300 0.006 0.000 1.107 30 R CA 0.997 57.100 56.100 0.007 0.000 0.980 30 R CB -0.418 29.887 30.300 0.008 0.000 0.879 30 R HN 0.466 nan 8.270 nan 0.000 0.439 31 A N 0.697 123.521 122.820 0.007 0.000 2.239 31 A HA 0.124 4.440 4.320 -0.008 0.000 0.209 31 A C 1.200 178.787 177.584 0.005 0.000 1.171 31 A CA 0.732 52.773 52.037 0.006 0.000 0.768 31 A CB -0.467 18.538 19.000 0.008 0.000 0.790 31 A HN 0.460 nan 8.150 nan 0.000 0.478 32 G N -0.750 108.053 108.800 0.004 0.000 2.366 32 G HA2 -0.221 3.735 3.960 -0.008 0.000 0.299 32 G HA3 -0.221 3.735 3.960 -0.008 0.000 0.299 32 G C -0.098 174.804 174.900 0.004 0.000 1.020 32 G CA 0.935 46.037 45.100 0.004 0.000 1.026 32 G HN 0.558 nan 8.290 nan 0.000 0.512 33 L N -0.733 120.492 121.223 0.004 0.000 2.257 33 L HA 0.779 5.115 4.340 -0.008 0.000 0.257 33 L C 0.926 177.798 176.870 0.003 0.000 1.033 33 L CA -0.771 54.071 54.840 0.004 0.000 0.835 33 L CB 1.796 43.858 42.059 0.005 0.000 1.398 33 L HN 0.295 nan 8.230 nan 0.000 0.429 34 S N -1.008 114.693 115.700 0.003 0.000 2.584 34 S HA 0.239 4.705 4.470 -0.008 0.000 0.273 34 S C 0.941 175.543 174.600 0.002 0.000 1.311 34 S CA -0.823 57.378 58.200 0.002 0.000 1.034 34 S CB 1.560 64.761 63.200 0.002 0.000 0.939 34 S HN 0.342 nan 8.310 nan 0.000 0.513 35 V N 2.590 122.504 119.914 0.001 0.000 2.546 35 V HA -0.198 3.918 4.120 -0.008 0.000 0.254 35 V C 2.471 178.565 176.094 0.001 0.000 1.076 35 V CA 2.418 64.718 62.300 0.000 0.000 1.087 35 V CB -1.355 30.466 31.823 -0.002 0.000 0.674 35 V HN 0.990 nan 8.190 nan 0.000 0.470 36 S N 0.226 115.927 115.700 0.001 0.000 2.414 36 S HA 0.005 4.470 4.470 -0.008 0.000 0.227 36 S C 2.234 176.836 174.600 0.004 0.000 1.022 36 S CA 0.929 59.130 58.200 0.002 0.000 0.958 36 S CB -0.353 62.848 63.200 0.002 0.000 0.797 36 S HN 0.630 nan 8.310 nan 0.000 0.493 37 A N 1.821 124.644 122.820 0.004 0.000 1.873 37 A HA -0.083 4.232 4.320 -0.008 0.000 0.218 37 A C 2.375 179.964 177.584 0.008 0.000 1.193 37 A CA 1.813 53.854 52.037 0.006 0.000 0.629 37 A CB -1.167 17.836 19.000 0.005 0.000 0.826 37 A HN 0.332 nan 8.150 nan 0.000 0.447 38 V N -0.049 119.870 119.914 0.008 0.000 2.295 38 V HA -0.321 3.795 4.120 -0.008 0.000 0.246 38 V C 2.778 178.880 176.094 0.013 0.000 1.049 38 V CA 2.441 64.748 62.300 0.011 0.000 1.024 38 V CB -0.718 31.110 31.823 0.009 0.000 0.648 38 V HN 0.818 nan 8.190 nan 0.000 0.447 39 Q N -0.012 119.793 119.800 0.009 0.000 2.181 39 Q HA -0.230 4.105 4.340 -0.008 0.000 0.205 39 Q C 2.237 178.245 176.000 0.014 0.000 0.980 39 Q CA 2.232 58.040 55.803 0.009 0.000 0.862 39 Q CB -0.124 28.616 28.738 0.003 0.000 0.905 39 Q HN 0.772 nan 8.270 nan 0.000 0.429 40 S N -0.791 114.916 115.700 0.013 0.000 2.441 40 S HA 0.035 4.501 4.470 -0.008 0.000 0.224 40 S C 1.761 176.371 174.600 0.017 0.000 1.043 40 S CA -0.259 57.950 58.200 0.014 0.000 0.948 40 S CB -0.074 63.132 63.200 0.010 0.000 0.810 40 S HN 0.307 nan 8.310 nan 0.000 0.504 41 R N 1.285 121.795 120.500 0.017 0.000 2.113 41 R HA -0.066 4.269 4.340 -0.008 0.000 0.244 41 R C 2.281 178.598 176.300 0.028 0.000 1.142 41 R CA 1.560 57.672 56.100 0.019 0.000 0.953 41 R CB -1.646 28.665 30.300 0.017 0.000 0.860 41 R HN 0.447 nan 8.270 nan 0.000 0.438 42 V N 0.969 120.905 119.914 0.036 0.000 2.307 42 V HA -0.210 3.905 4.120 -0.008 0.000 0.245 42 V C 2.520 178.651 176.094 0.062 0.000 1.045 42 V CA 1.700 64.035 62.300 0.058 0.000 1.024 42 V CB -0.471 31.395 31.823 0.070 0.000 0.651 42 V HN 0.286 nan 8.190 nan 0.000 0.449 43 R N -0.597 119.932 120.500 0.047 0.000 2.159 43 R HA -0.142 4.193 4.340 -0.008 0.000 0.237 43 R C 2.536 178.857 176.300 0.035 0.000 1.131 43 R CA 1.295 57.421 56.100 0.044 0.000 0.982 43 R CB -0.290 30.028 30.300 0.031 0.000 0.868 43 R HN 0.376 nan 8.270 nan 0.000 0.453 44 R N 0.209 120.726 120.500 0.028 0.000 2.093 44 R HA -0.070 4.266 4.340 -0.008 0.000 0.224 44 R C 1.798 178.110 176.300 0.019 0.000 1.101 44 R CA 0.834 56.947 56.100 0.020 0.000 0.979 44 R CB -0.043 30.267 30.300 0.016 0.000 0.877 44 R HN 0.106 nan 8.270 nan 0.000 0.441 45 L N 1.772 123.008 121.223 0.023 0.000 2.042 45 L HA -0.155 4.180 4.340 -0.008 0.000 0.210 45 L C 1.916 178.795 176.870 0.014 0.000 1.076 45 L CA 1.802 56.652 54.840 0.017 0.000 0.749 45 L CB -0.721 41.353 42.059 0.025 0.000 0.893 45 L HN 0.211 nan 8.230 nan 0.000 0.432 46 E N -1.363 118.856 120.200 0.032 0.000 2.204 46 E HA -0.136 4.210 4.350 -0.008 0.000 0.194 46 E C 2.043 178.655 176.600 0.020 0.000 0.989 46 E CA 1.264 57.682 56.400 0.030 0.000 0.824 46 E CB -0.011 29.734 29.700 0.074 0.000 0.756 46 E HN 0.590 nan 8.360 nan 0.000 0.477 47 S N 0.098 115.810 115.700 0.020 0.000 2.492 47 S HA 0.101 4.567 4.470 -0.008 0.000 0.218 47 S C 1.045 175.650 174.600 0.009 0.000 1.016 47 S CA -0.457 57.752 58.200 0.015 0.000 0.916 47 S CB 0.177 63.388 63.200 0.017 0.000 0.791 47 S HN -0.020 nan 8.310 nan 0.000 0.513 48 R N 0.787 121.291 120.500 0.007 0.000 2.801 48 R HA 0.344 4.680 4.340 -0.008 0.000 0.273 48 R C 0.861 177.160 176.300 -0.001 0.000 1.080 48 R CA 0.440 56.541 56.100 0.003 0.000 1.197 48 R CB -0.187 30.115 30.300 0.003 0.000 1.109 48 R HN 0.353 nan 8.270 nan 0.000 0.535 49 G N 0.168 108.966 108.800 -0.004 0.000 3.782 49 G HA2 0.225 4.181 3.960 -0.008 0.000 0.288 49 G HA3 0.225 4.181 3.960 -0.008 0.000 0.288 49 G C 0.929 175.817 174.900 -0.019 0.000 1.300 49 G CA -0.420 44.673 45.100 -0.011 0.000 1.261 49 G HN 0.284 nan 8.290 nan 0.000 0.591 50 V N -0.082 119.821 119.914 -0.018 0.000 2.358 50 V HA -0.070 4.046 4.120 -0.008 0.000 0.246 50 V C 1.284 177.350 176.094 -0.047 0.000 1.047 50 V CA 1.136 63.422 62.300 -0.024 0.000 1.035 50 V CB -0.058 31.756 31.823 -0.015 0.000 0.658 50 V HN 0.192 nan 8.190 nan 0.000 0.452 51 V N 1.372 121.247 119.914 -0.065 0.000 2.357 51 V HA 0.233 4.348 4.120 -0.008 0.000 0.284 51 V C 0.639 176.640 176.094 -0.155 0.000 1.018 51 V CA -0.309 61.906 62.300 -0.143 0.000 0.841 51 V CB 1.454 33.181 31.823 -0.161 0.000 0.991 51 V HN 0.520 nan 8.190 nan 0.000 0.437 52 Q N 3.743 123.442 119.800 -0.169 0.000 2.356 52 Q HA 0.481 4.817 4.340 -0.008 0.000 0.205 52 Q C 0.822 176.733 176.000 -0.147 0.000 0.901 52 Q CA 0.493 56.226 55.803 -0.117 0.000 0.938 52 Q CB 1.393 30.088 28.738 -0.072 0.000 1.081 52 Q HN 0.854 nan 8.270 nan 0.000 0.517 53 G N 0.142 108.761 108.800 -0.300 0.000 2.341 53 G HA2 0.275 4.231 3.960 -0.008 0.000 0.293 53 G HA3 0.275 4.231 3.960 -0.008 0.000 0.293 53 G C -2.162 172.454 174.900 -0.473 0.000 1.298 53 G CA -0.990 43.961 45.100 -0.250 0.000 0.868 53 G HN 0.065 nan 8.290 nan 0.000 0.540 54 Y N -0.037 120.270 120.300 0.012 0.000 2.446 54 Y HA 0.803 5.349 4.550 -0.007 0.000 0.345 54 Y C 0.708 176.617 175.900 0.014 0.000 0.984 54 Y CA 0.133 58.241 58.100 0.013 0.000 1.058 54 Y CB 2.300 40.767 38.460 0.012 0.000 1.220 54 Y HN 1.188 nan 8.280 nan 0.000 0.455 55 S N 1.057 116.848 115.700 0.153 0.000 2.546 55 S HA 0.853 5.318 4.470 -0.008 0.000 0.274 55 S C -0.871 173.779 174.600 0.083 0.000 1.121 55 S CA -0.792 57.465 58.200 0.095 0.000 0.887 55 S CB 1.015 64.248 63.200 0.054 0.000 1.094 55 S HN 0.877 nan 8.310 nan 0.000 0.474 56 A N 0.794 123.653 122.820 0.065 0.000 2.354 56 A HA 0.759 5.074 4.320 -0.008 0.000 0.269 56 A C 0.679 178.290 177.584 0.046 0.000 1.109 56 A CA -0.020 52.048 52.037 0.052 0.000 0.800 56 A CB -0.077 18.947 19.000 0.040 0.000 1.045 56 A HN 1.833 nan 8.150 nan 0.000 0.489 57 R N 2.494 123.020 120.500 0.044 0.000 2.593 57 R HA 0.524 4.859 4.340 -0.008 0.000 0.282 57 R C -0.556 175.765 176.300 0.035 0.000 1.300 57 R CA -0.131 55.995 56.100 0.042 0.000 1.221 57 R CB -0.779 29.549 30.300 0.046 0.000 1.157 57 R HN 0.682 nan 8.270 nan 0.000 0.555 58 I N 1.723 122.313 120.570 0.033 0.000 2.441 58 I HA 0.100 4.266 4.170 -0.008 0.000 0.287 58 I C 0.521 176.655 176.117 0.028 0.000 1.049 58 I CA -0.381 60.936 61.300 0.028 0.000 1.381 58 I CB 1.692 39.709 38.000 0.028 0.000 1.409 58 I HN 0.686 nan 8.210 nan 0.000 0.523 59 N N 8.792 127.504 118.700 0.019 0.000 2.420 59 N HA 0.190 4.925 4.740 -0.008 0.000 0.262 59 N C -1.914 173.605 175.510 0.015 0.000 1.144 59 N CA -1.617 51.442 53.050 0.014 0.000 0.952 59 N CB 0.972 39.462 38.487 0.005 0.000 1.081 59 N HN 0.235 nan 8.380 nan 0.000 0.480 60 P HA -0.015 nan 4.420 nan 0.000 0.224 60 P C 0.424 177.743 177.300 0.031 0.000 1.157 60 P CA 0.965 64.106 63.100 0.068 0.000 0.799 60 P CB 0.414 32.175 31.700 0.103 0.000 0.809 61 E N 0.634 120.838 120.200 0.008 0.000 2.031 61 E HA -0.135 4.210 4.350 -0.008 0.000 0.193 61 E C 2.205 178.785 176.600 -0.034 0.000 0.994 61 E CA 1.273 57.666 56.400 -0.012 0.000 0.800 61 E CB -0.740 28.949 29.700 -0.018 0.000 0.752 61 E HN 0.127 nan 8.360 nan 0.000 0.447 62 A N 1.263 124.065 122.820 -0.030 0.000 2.042 62 A HA -0.187 4.129 4.320 -0.008 0.000 0.222 62 A C 2.334 179.881 177.584 -0.062 0.000 1.167 62 A CA 1.863 53.878 52.037 -0.037 0.000 0.649 62 A CB -0.668 18.318 19.000 -0.025 0.000 0.809 62 A HN 0.270 nan 8.150 nan 0.000 0.457 63 V N -5.139 114.719 119.914 -0.093 0.000 3.376 63 V HA 0.624 4.739 4.120 -0.008 0.000 0.313 63 V C 1.095 177.031 176.094 -0.264 0.000 1.393 63 V CA 0.849 63.057 62.300 -0.152 0.000 1.125 63 V CB -0.484 31.256 31.823 -0.139 0.000 1.037 63 V HN 1.456 nan 8.190 nan 0.000 0.440 64 G N 0.511 109.182 108.800 -0.215 0.000 2.278 64 G HA2 -0.200 3.756 3.960 -0.008 0.000 0.210 64 G HA3 -0.200 3.756 3.960 -0.008 0.000 0.210 64 G C 0.058 174.862 174.900 -0.159 0.000 1.000 64 G CA 0.073 45.044 45.100 -0.215 0.000 0.635 64 G HN 0.660 nan 8.290 nan 0.000 0.495 65 H N 1.523 120.578 119.070 -0.025 0.000 3.356 65 H HA 0.396 4.948 4.556 -0.007 0.000 0.260 65 H C 1.686 176.992 175.328 -0.036 0.000 1.570 65 H CA 0.012 56.041 56.048 -0.032 0.000 1.547 65 H CB -0.205 29.535 29.762 -0.035 0.000 1.774 65 H HN 0.319 nan 8.280 nan 0.000 0.542 66 L N 1.844 123.111 121.223 0.074 0.000 2.554 66 L HA 0.098 4.433 4.340 -0.008 0.000 0.226 66 L C 0.596 177.472 176.870 0.009 0.000 1.137 66 L CA 0.540 55.395 54.840 0.024 0.000 0.863 66 L CB 0.334 42.398 42.059 0.008 0.000 0.985 66 L HN 0.252 nan 8.230 nan 0.000 0.451 67 L N -1.205 120.025 121.223 0.011 0.000 2.410 67 L HA 0.481 4.817 4.340 -0.008 0.000 0.270 67 L C -0.685 176.155 176.870 -0.051 0.000 0.983 67 L CA -0.025 54.802 54.840 -0.022 0.000 0.822 67 L CB 2.244 44.292 42.059 -0.018 0.000 1.285 67 L HN -0.175 nan 8.230 nan 0.000 0.409 68 S N 1.893 117.542 115.700 -0.084 0.000 2.599 68 S HA 0.973 5.438 4.470 -0.008 0.000 0.287 68 S C -1.178 173.323 174.600 -0.166 0.000 1.105 68 S CA -0.473 57.642 58.200 -0.141 0.000 0.899 68 S CB 2.121 65.222 63.200 -0.165 0.000 1.100 68 S HN 0.738 nan 8.310 nan 0.000 0.482 69 A N 1.285 123.971 122.820 -0.222 0.000 2.604 69 A HA 0.766 5.082 4.320 -0.008 0.000 0.295 69 A C -1.854 175.582 177.584 -0.246 0.000 1.067 69 A CA -0.666 51.264 52.037 -0.179 0.000 0.683 69 A CB 0.722 19.682 19.000 -0.067 0.000 1.281 69 A HN 0.624 nan 8.150 nan 0.000 0.407 70 F N 1.070 121.027 119.950 0.012 0.000 2.410 70 F HA 0.496 5.020 4.527 -0.005 0.000 0.349 70 F C 0.613 176.427 175.800 0.023 0.000 1.117 70 F CA -0.290 57.725 58.000 0.025 0.000 1.104 70 F CB 2.070 41.084 39.000 0.023 0.000 1.122 70 F HN 0.472 nan 8.300 nan 0.000 0.483 71 V N 3.324 123.357 119.914 0.199 0.000 2.409 71 V HA 0.867 4.983 4.120 -0.008 0.000 0.291 71 V C -0.527 175.652 176.094 0.142 0.000 1.020 71 V CA -0.556 61.825 62.300 0.134 0.000 0.848 71 V CB 0.931 32.796 31.823 0.070 0.000 0.990 71 V HN 0.839 nan 8.190 nan 0.000 0.430 72 A N 7.917 130.806 122.820 0.115 0.000 2.301 72 A HA 0.836 5.152 4.320 -0.008 0.000 0.298 72 A C -0.110 177.531 177.584 0.094 0.000 1.185 72 A CA -0.521 51.577 52.037 0.102 0.000 0.830 72 A CB 0.410 19.448 19.000 0.064 0.000 1.112 72 A HN 1.740 nan 8.150 nan 0.000 0.508 73 I N 0.090 120.735 120.570 0.124 0.000 2.608 73 I HA 0.889 5.054 4.170 -0.008 0.000 0.295 73 I C -0.576 175.618 176.117 0.127 0.000 1.049 73 I CA -0.392 60.982 61.300 0.123 0.000 1.063 73 I CB 2.532 40.610 38.000 0.130 0.000 1.248 73 I HN 0.604 nan 8.210 nan 0.000 0.424 74 T N 3.166 117.774 114.554 0.091 0.000 2.952 74 T HA 0.544 4.890 4.350 -0.008 0.000 0.305 74 T C -2.991 171.750 174.700 0.068 0.000 1.064 74 T CA -1.655 60.487 62.100 0.071 0.000 1.008 74 T CB 2.061 70.947 68.868 0.030 0.000 1.078 74 T HN 0.494 nan 8.240 nan 0.000 0.459 75 P HA 0.083 nan 4.420 nan 0.000 0.260 75 P C 1.030 178.354 177.300 0.039 0.000 1.172 75 P CA 0.033 63.169 63.100 0.061 0.000 0.760 75 P CB 0.349 32.084 31.700 0.058 0.000 0.773 76 L N 1.952 123.196 121.223 0.034 0.000 2.217 76 L HA -0.057 4.279 4.340 -0.008 0.000 0.211 76 L C 0.797 177.679 176.870 0.021 0.000 1.107 76 L CA 1.483 56.338 54.840 0.025 0.000 0.783 76 L CB -0.050 42.022 42.059 0.022 0.000 0.919 76 L HN 0.447 nan 8.230 nan 0.000 0.442 77 D N -1.050 119.364 120.400 0.024 0.000 2.386 77 D HA 0.170 4.805 4.640 -0.008 0.000 0.247 77 D C -2.006 174.308 176.300 0.024 0.000 1.336 77 D CA -1.838 52.174 54.000 0.020 0.000 0.976 77 D CB 1.518 42.329 40.800 0.017 0.000 1.257 77 D HN -0.207 nan 8.370 nan 0.000 0.570 78 P HA -0.108 nan 4.420 nan 0.000 0.229 78 P C 1.266 178.579 177.300 0.022 0.000 1.150 78 P CA 0.714 63.827 63.100 0.022 0.000 0.765 78 P CB 0.147 31.855 31.700 0.013 0.000 0.783 79 S N -0.946 114.766 115.700 0.020 0.000 2.343 79 S HA -0.171 4.295 4.470 -0.008 0.000 0.219 79 S C 0.932 175.544 174.600 0.020 0.000 1.033 79 S CA 0.423 58.633 58.200 0.017 0.000 1.014 79 S CB -1.396 61.812 63.200 0.014 0.000 0.915 79 S HN 0.116 nan 8.310 nan 0.000 0.435 80 Q N 3.570 123.384 119.800 0.023 0.000 2.369 80 Q HA 0.368 4.704 4.340 -0.008 0.000 0.295 80 Q C -2.212 173.806 176.000 0.031 0.000 1.075 80 Q CA -1.246 54.571 55.803 0.024 0.000 0.941 80 Q CB -1.337 27.416 28.738 0.025 0.000 1.260 80 Q HN 0.320 nan 8.270 nan 0.000 0.417 81 P HA -0.150 nan 4.420 nan 0.000 0.274 81 P C -0.586 176.746 177.300 0.053 0.000 1.224 81 P CA 0.104 63.227 63.100 0.039 0.000 0.803 81 P CB 0.419 32.139 31.700 0.032 0.000 0.876 82 D N 0.278 120.724 120.400 0.077 0.000 2.412 82 D HA 0.059 4.694 4.640 -0.008 0.000 0.224 82 D C 0.626 176.974 176.300 0.080 0.000 1.093 82 D CA -0.128 53.941 54.000 0.114 0.000 0.850 82 D CB 0.012 40.934 40.800 0.204 0.000 1.046 82 D HN 0.118 nan 8.370 nan 0.000 0.507 83 D N 2.564 122.989 120.400 0.041 0.000 2.219 83 D HA -0.105 4.530 4.640 -0.008 0.000 0.205 83 D C 1.705 177.972 176.300 -0.056 0.000 0.970 83 D CA 0.536 54.538 54.000 0.002 0.000 0.851 83 D CB 0.408 41.211 40.800 0.005 0.000 0.943 83 D HN 0.543 nan 8.370 nan 0.000 0.488 84 A N 1.741 124.497 122.820 -0.107 0.000 1.883 84 A HA -0.145 4.170 4.320 -0.008 0.000 0.217 84 A C -0.266 177.125 177.584 -0.320 0.000 1.186 84 A CA 1.365 53.267 52.037 -0.224 0.000 0.624 84 A CB -1.523 17.305 19.000 -0.287 0.000 0.822 84 A HN 0.201 nan 8.150 nan 0.000 0.444 85 P HA -0.160 nan 4.420 nan 0.000 0.215 85 P C 1.746 178.946 177.300 -0.167 0.000 1.153 85 P CA 2.047 64.956 63.100 -0.319 0.000 0.853 85 P CB -0.200 31.337 31.700 -0.272 0.000 0.788 86 A N 0.631 123.388 122.820 -0.106 0.000 1.865 86 A HA -0.242 4.073 4.320 -0.008 0.000 0.217 86 A C 2.188 179.757 177.584 -0.024 0.000 1.191 86 A CA 1.905 53.914 52.037 -0.046 0.000 0.623 86 A CB -1.265 17.724 19.000 -0.019 0.000 0.826 86 A HN 0.146 nan 8.150 nan 0.000 0.444 87 R N -0.524 119.955 120.500 -0.035 0.000 2.285 87 R HA 0.084 4.420 4.340 -0.008 0.000 0.213 87 R C 1.300 177.548 176.300 -0.086 0.000 1.068 87 R CA 1.004 57.110 56.100 0.009 0.000 1.004 87 R CB -0.352 29.951 30.300 0.004 0.000 0.873 87 R HN 0.497 nan 8.270 nan 0.000 0.467 88 L N -0.189 120.929 121.223 -0.176 0.000 2.590 88 L HA 0.094 4.429 4.340 -0.008 0.000 0.227 88 L C 2.108 178.815 176.870 -0.272 0.000 1.099 88 L CA 0.062 54.730 54.840 -0.285 0.000 0.872 88 L CB 0.059 41.986 42.059 -0.220 0.000 1.088 88 L HN 0.059 nan 8.230 nan 0.000 0.479 89 E N 1.131 121.241 120.200 -0.151 0.000 2.219 89 E HA -0.283 4.063 4.350 -0.008 0.000 0.198 89 E C 1.904 178.483 176.600 -0.035 0.000 0.998 89 E CA 1.621 57.975 56.400 -0.076 0.000 0.818 89 E CB -0.011 29.674 29.700 -0.025 0.000 0.741 89 E HN 0.663 nan 8.360 nan 0.000 0.477 90 H N -0.969 118.075 119.070 -0.044 0.000 2.586 90 H HA 0.205 4.758 4.556 -0.006 0.000 0.273 90 H C 0.056 175.365 175.328 -0.031 0.000 0.997 90 H CA -0.296 55.731 56.048 -0.034 0.000 1.177 90 H CB -0.090 29.656 29.762 -0.028 0.000 1.471 90 H HN 0.127 nan 8.280 nan 0.000 0.538 91 I N 2.836 123.202 120.570 -0.339 0.000 2.322 91 I HA -0.005 4.160 4.170 -0.008 0.000 0.292 91 I C 0.859 176.918 176.117 -0.098 0.000 1.060 91 I CA -0.048 61.138 61.300 -0.190 0.000 1.309 91 I CB 1.313 39.161 38.000 -0.253 0.000 1.415 91 I HN 0.240 nan 8.210 nan 0.000 0.492 92 E N 4.894 125.069 120.200 -0.041 0.000 2.208 92 E HA -0.149 4.197 4.350 -0.008 0.000 0.193 92 E C 1.277 177.840 176.600 -0.063 0.000 0.988 92 E CA 0.746 57.128 56.400 -0.030 0.000 0.828 92 E CB 0.206 29.908 29.700 0.004 0.000 0.763 92 E HN 0.662 nan 8.360 nan 0.000 0.478 93 E N 1.319 121.470 120.200 -0.082 0.000 2.482 93 E HA -0.046 4.300 4.350 -0.008 0.000 0.196 93 E C 1.040 177.558 176.600 -0.137 0.000 1.047 93 E CA 0.160 56.480 56.400 -0.134 0.000 0.869 93 E CB -0.224 29.394 29.700 -0.136 0.000 0.836 93 E HN 0.045 nan 8.360 nan 0.000 0.520 94 V N 1.578 121.423 119.914 -0.115 0.000 2.389 94 V HA 0.082 4.198 4.120 -0.008 0.000 0.264 94 V C 0.962 176.996 176.094 -0.100 0.000 1.049 94 V CA -0.120 62.115 62.300 -0.108 0.000 0.932 94 V CB 1.157 32.916 31.823 -0.108 0.000 1.011 94 V HN 0.176 nan 8.190 nan 0.000 0.475 95 E N 4.411 124.554 120.200 -0.094 0.000 2.340 95 E HA 0.198 4.543 4.350 -0.008 0.000 0.194 95 E C 0.241 176.793 176.600 -0.080 0.000 0.996 95 E CA 0.273 56.626 56.400 -0.079 0.000 0.869 95 E CB 0.480 30.135 29.700 -0.076 0.000 0.835 95 E HN 0.758 nan 8.360 nan 0.000 0.493 96 S N -0.777 114.868 115.700 -0.091 0.000 2.533 96 S HA 0.387 4.852 4.470 -0.008 0.000 0.271 96 S C -1.722 172.757 174.600 -0.201 0.000 1.143 96 S CA -0.830 57.259 58.200 -0.185 0.000 0.891 96 S CB 1.872 65.026 63.200 -0.077 0.000 1.105 96 S HN 0.255 nan 8.310 nan 0.000 0.468 97 C N 3.813 122.882 119.300 -0.385 0.000 2.505 97 C HA 0.786 5.242 4.460 -0.008 0.000 0.342 97 C C -1.950 172.858 174.990 -0.302 0.000 1.121 97 C CA -0.439 58.453 59.018 -0.210 0.000 1.306 97 C CB -0.900 26.734 27.740 -0.178 0.000 1.897 97 C HN 0.865 nan 8.230 nan 0.000 0.446 98 Y N 3.579 123.971 120.300 0.154 0.000 2.485 98 Y HA 0.632 5.177 4.550 -0.007 0.000 0.345 98 Y C 0.752 176.806 175.900 0.256 0.000 0.998 98 Y CA -0.481 57.716 58.100 0.161 0.000 1.059 98 Y CB 1.953 40.471 38.460 0.098 0.000 1.234 98 Y HN 0.730 nan 8.280 nan 0.000 0.461 99 S N 0.952 116.855 115.700 0.338 0.000 2.646 99 S HA 0.829 5.295 4.470 -0.008 0.000 0.276 99 S C -0.797 173.809 174.600 0.010 0.000 1.222 99 S CA -0.669 57.536 58.200 0.009 0.000 1.014 99 S CB 1.941 65.078 63.200 -0.105 0.000 0.991 99 S HN 0.525 nan 8.310 nan 0.000 0.533 100 V N 0.044 119.900 119.914 -0.097 0.000 3.147 100 V HA 0.756 4.871 4.120 -0.008 0.000 0.306 100 V C -0.526 175.516 176.094 -0.086 0.000 1.209 100 V CA -0.652 61.610 62.300 -0.064 0.000 1.023 100 V CB 2.150 33.945 31.823 -0.047 0.000 1.059 100 V HN 1.354 nan 8.190 nan 0.000 0.435 101 A N 2.333 125.113 122.820 -0.068 0.000 2.304 101 A HA 0.977 5.293 4.320 -0.008 0.000 0.301 101 A C 0.645 178.192 177.584 -0.062 0.000 1.132 101 A CA 0.612 52.611 52.037 -0.062 0.000 0.819 101 A CB 0.826 19.796 19.000 -0.050 0.000 1.094 101 A HN 2.513 nan 8.150 nan 0.000 0.492 102 G N 0.332 109.098 108.800 -0.056 0.000 2.295 102 G HA2 -0.103 3.853 3.960 -0.008 0.000 0.195 102 G HA3 -0.103 3.853 3.960 -0.008 0.000 0.195 102 G C 0.504 175.376 174.900 -0.048 0.000 1.269 102 G CA 0.380 45.451 45.100 -0.049 0.000 1.170 102 G HN 0.794 nan 8.290 nan 0.000 0.511 103 E N 0.253 120.429 120.200 -0.040 0.000 2.170 103 E HA 0.196 4.541 4.350 -0.008 0.000 0.191 103 E C 1.020 177.599 176.600 -0.035 0.000 0.981 103 E CA 1.002 57.382 56.400 -0.033 0.000 0.830 103 E CB 0.100 29.786 29.700 -0.024 0.000 0.775 103 E HN 0.486 nan 8.360 nan 0.000 0.470 104 E N -0.961 119.216 120.200 -0.037 0.000 2.312 104 E HA 0.179 4.524 4.350 -0.008 0.000 0.259 104 E C 0.348 176.898 176.600 -0.083 0.000 1.122 104 E CA -0.046 56.334 56.400 -0.034 0.000 0.922 104 E CB 1.569 31.262 29.700 -0.011 0.000 1.109 104 E HN -0.076 nan 8.360 nan 0.000 0.442 105 S N -0.539 115.092 115.700 -0.114 0.000 2.566 105 S HA 0.159 4.625 4.470 -0.008 0.000 0.234 105 S C -0.509 173.735 174.600 -0.594 0.000 1.075 105 S CA 0.175 58.155 58.200 -0.367 0.000 0.926 105 S CB 0.226 63.156 63.200 -0.450 0.000 0.811 105 S HN 0.359 nan 8.310 nan 0.000 0.518 106 Y N -0.005 120.318 120.300 0.039 0.000 2.602 106 Y HA 0.712 5.259 4.550 -0.006 0.000 0.342 106 Y C -0.449 175.500 175.900 0.081 0.000 1.029 106 Y CA -1.161 56.978 58.100 0.066 0.000 1.080 106 Y CB 1.187 39.680 38.460 0.055 0.000 1.284 106 Y HN -0.230 nan 8.280 nan 0.000 0.485 107 V N 3.124 123.231 119.914 0.322 0.000 2.588 107 V HA 0.510 4.626 4.120 -0.008 0.000 0.304 107 V C -0.845 175.452 176.094 0.339 0.000 1.042 107 V CA -0.852 61.611 62.300 0.273 0.000 0.877 107 V CB 1.770 33.708 31.823 0.191 0.000 0.996 107 V HN 0.509 nan 8.190 nan 0.000 0.425 108 L N 4.931 126.314 121.223 0.266 0.000 2.346 108 L HA 0.647 4.982 4.340 -0.008 0.000 0.274 108 L C -0.811 176.193 176.870 0.223 0.000 1.007 108 L CA -0.809 54.147 54.840 0.193 0.000 0.818 108 L CB 1.924 44.030 42.059 0.077 0.000 1.284 108 L HN 0.420 nan 8.230 nan 0.000 0.424 109 L N 2.886 124.202 121.223 0.155 0.000 2.307 109 L HA 0.711 5.046 4.340 -0.008 0.000 0.282 109 L C -0.685 176.134 176.870 -0.085 0.000 1.051 109 L CA -0.073 54.749 54.840 -0.030 0.000 0.804 109 L CB 1.692 43.732 42.059 -0.031 0.000 1.197 109 L HN 0.375 nan 8.230 nan 0.000 0.431 110 V N 5.548 125.373 119.914 -0.148 0.000 2.925 110 V HA 0.700 4.815 4.120 -0.008 0.000 0.311 110 V C -0.857 175.128 176.094 -0.181 0.000 1.104 110 V CA -0.701 61.517 62.300 -0.137 0.000 0.954 110 V CB 2.422 34.190 31.823 -0.093 0.000 1.022 110 V HN 0.797 nan 8.190 nan 0.000 0.427 111 R N 3.080 123.444 120.500 -0.228 0.000 2.604 111 R HA 0.863 5.198 4.340 -0.008 0.000 0.281 111 R C -1.794 174.300 176.300 -0.343 0.000 1.020 111 R CA -0.605 55.321 56.100 -0.289 0.000 0.899 111 R CB 2.454 32.507 30.300 -0.411 0.000 1.205 111 R HN 0.437 nan 8.270 nan 0.000 0.450 112 V N 0.487 120.313 119.914 -0.146 0.000 3.232 112 V HA 0.385 4.500 4.120 -0.008 0.000 0.303 112 V C 0.291 176.446 176.094 0.103 0.000 1.311 112 V CA -0.205 62.085 62.300 -0.016 0.000 1.061 112 V CB 2.212 34.011 31.823 -0.040 0.000 1.085 112 V HN 0.935 nan 8.190 nan 0.000 0.447 113 A N 1.524 124.408 122.820 0.106 0.000 1.968 113 A HA 0.362 4.678 4.320 -0.008 0.000 0.217 113 A C 0.750 178.355 177.584 0.035 0.000 1.169 113 A CA 1.483 53.566 52.037 0.076 0.000 0.638 113 A CB -0.233 18.798 19.000 0.052 0.000 0.812 113 A HN 1.499 nan 8.150 nan 0.000 0.446 114 S N -4.602 111.111 115.700 0.021 0.000 2.636 114 S HA 0.593 5.058 4.470 -0.008 0.000 0.266 114 S C 0.723 175.325 174.600 0.003 0.000 1.147 114 S CA -0.114 58.092 58.200 0.009 0.000 0.815 114 S CB 0.804 64.009 63.200 0.007 0.000 1.119 114 S HN 1.029 nan 8.310 nan 0.000 0.470 115 A N 1.178 123.998 122.820 0.001 0.000 1.883 115 A HA -0.078 4.237 4.320 -0.008 0.000 0.217 115 A C 2.129 179.713 177.584 0.001 0.000 1.186 115 A CA 1.363 53.399 52.037 -0.000 0.000 0.624 115 A CB -0.800 18.200 19.000 0.000 0.000 0.822 115 A HN 0.683 nan 8.150 nan 0.000 0.444 116 R N -0.469 120.032 120.500 0.002 0.000 2.115 116 R HA -0.037 4.299 4.340 -0.008 0.000 0.230 116 R C 2.369 178.670 176.300 0.003 0.000 1.111 116 R CA 1.263 57.364 56.100 0.002 0.000 0.976 116 R CB -0.970 29.332 30.300 0.003 0.000 0.870 116 R HN 0.540 nan 8.270 nan 0.000 0.445 117 A N 1.329 124.152 122.820 0.004 0.000 1.933 117 A HA -0.136 4.179 4.320 -0.008 0.000 0.218 117 A C 2.199 179.781 177.584 -0.003 0.000 1.175 117 A CA 0.912 52.952 52.037 0.005 0.000 0.628 117 A CB -0.427 18.581 19.000 0.013 0.000 0.814 117 A HN 0.193 nan 8.150 nan 0.000 0.444 118 L N 0.894 122.114 121.223 -0.006 0.000 2.017 118 L HA -0.218 4.118 4.340 -0.008 0.000 0.208 118 L C 2.541 179.407 176.870 -0.007 0.000 1.073 118 L CA 2.758 57.591 54.840 -0.011 0.000 0.745 118 L CB -0.668 41.383 42.059 -0.012 0.000 0.894 118 L HN 0.692 nan 8.230 nan 0.000 0.432 119 E N -1.533 118.665 120.200 -0.002 0.000 2.153 119 E HA -0.291 4.055 4.350 -0.008 0.000 0.194 119 E C 1.696 178.295 176.600 -0.001 0.000 0.988 119 E CA 1.522 57.921 56.400 -0.001 0.000 0.811 119 E CB -0.605 29.096 29.700 0.002 0.000 0.746 119 E HN 0.601 nan 8.360 nan 0.000 0.466 120 D N 0.480 120.879 120.400 -0.002 0.000 2.117 120 D HA -0.144 4.491 4.640 -0.008 0.000 0.198 120 D C 1.881 178.178 176.300 -0.005 0.000 0.982 120 D CA 0.745 54.745 54.000 -0.001 0.000 0.828 120 D CB -0.014 40.787 40.800 0.001 0.000 0.967 120 D HN 0.199 nan 8.370 nan 0.000 0.464 121 L N 0.064 121.280 121.223 -0.011 0.000 2.141 121 L HA -0.012 4.324 4.340 -0.008 0.000 0.209 121 L C 1.867 178.725 176.870 -0.019 0.000 1.094 121 L CA 1.240 56.068 54.840 -0.020 0.000 0.763 121 L CB -0.211 41.829 42.059 -0.031 0.000 0.908 121 L HN 0.163 nan 8.230 nan 0.000 0.437 122 L N -1.243 119.973 121.223 -0.011 0.000 2.027 122 L HA -0.210 4.126 4.340 -0.008 0.000 0.206 122 L C 2.611 179.479 176.870 -0.004 0.000 1.074 122 L CA 1.291 56.127 54.840 -0.006 0.000 0.745 122 L CB -0.666 41.393 42.059 0.001 0.000 0.898 122 L HN 0.316 nan 8.230 nan 0.000 0.433 123 Q N -0.011 119.787 119.800 -0.002 0.000 2.082 123 Q HA -0.292 4.043 4.340 -0.008 0.000 0.211 123 Q C 2.381 178.379 176.000 -0.003 0.000 1.002 123 Q CA 2.058 57.861 55.803 -0.000 0.000 0.868 123 Q CB -0.182 28.557 28.738 0.002 0.000 0.931 123 Q HN 0.443 nan 8.270 nan 0.000 0.414 124 R N -0.081 120.414 120.500 -0.007 0.000 2.075 124 R HA -0.090 4.245 4.340 -0.008 0.000 0.232 124 R C 2.286 178.573 176.300 -0.020 0.000 1.126 124 R CA 1.248 57.343 56.100 -0.009 0.000 0.963 124 R CB -0.299 29.994 30.300 -0.011 0.000 0.858 124 R HN 0.259 nan 8.270 nan 0.000 0.435 125 I N 0.612 121.164 120.570 -0.030 0.000 2.179 125 I HA -0.297 3.868 4.170 -0.008 0.000 0.242 125 I C 2.462 178.569 176.117 -0.018 0.000 1.088 125 I CA 1.439 62.716 61.300 -0.037 0.000 1.357 125 I CB -0.230 37.750 38.000 -0.033 0.000 1.051 125 I HN 0.112 nan 8.210 nan 0.000 0.409 126 R N -0.166 120.330 120.500 -0.006 0.000 2.096 126 R HA -0.219 4.117 4.340 -0.008 0.000 0.240 126 R C 2.466 178.768 176.300 0.004 0.000 1.139 126 R CA 2.204 58.306 56.100 0.004 0.000 0.952 126 R CB -0.841 29.463 30.300 0.007 0.000 0.854 126 R HN 0.440 nan 8.270 nan 0.000 0.436 127 T N -1.065 113.491 114.554 0.003 0.000 2.896 127 T HA -0.109 4.236 4.350 -0.008 0.000 0.263 127 T C 2.020 176.725 174.700 0.009 0.000 1.050 127 T CA 1.736 63.840 62.100 0.007 0.000 1.140 127 T CB -0.194 68.680 68.868 0.010 0.000 0.877 127 T HN 0.382 nan 8.240 nan 0.000 0.457 128 T N -0.627 113.928 114.554 0.002 0.000 3.023 128 T HA 0.363 4.709 4.350 -0.008 0.000 0.266 128 T C 1.633 176.331 174.700 -0.003 0.000 1.093 128 T CA 1.113 63.218 62.100 0.008 0.000 1.129 128 T CB -0.412 68.466 68.868 0.017 0.000 0.899 128 T HN 0.428 nan 8.240 nan 0.000 0.491 129 A N 0.742 123.554 122.820 -0.013 0.000 2.508 129 A HA 0.399 4.714 4.320 -0.008 0.000 0.250 129 A C 0.698 178.287 177.584 0.007 0.000 1.208 129 A CA 0.177 52.205 52.037 -0.015 0.000 0.960 129 A CB -0.352 18.621 19.000 -0.045 0.000 1.099 129 A HN 0.643 nan 8.150 nan 0.000 0.542 130 N N -0.192 118.514 118.700 0.010 0.000 2.610 130 N HA -0.151 4.585 4.740 -0.008 0.000 0.271 130 N C -1.218 174.307 175.510 0.026 0.000 1.146 130 N CA 0.814 53.874 53.050 0.017 0.000 0.711 130 N CB -0.838 37.659 38.487 0.018 0.000 0.883 130 N HN 0.369 nan 8.380 nan 0.000 0.548 131 V N 2.377 122.307 119.914 0.027 0.000 3.000 131 V HA 0.466 4.582 4.120 -0.008 0.000 0.300 131 V C -0.398 175.716 176.094 0.033 0.000 1.251 131 V CA -0.897 61.427 62.300 0.039 0.000 0.972 131 V CB 2.089 33.937 31.823 0.040 0.000 1.065 131 V HN 0.501 nan 8.190 nan 0.000 0.431 132 R N 2.055 122.576 120.500 0.035 0.000 2.528 132 R HA 0.820 5.156 4.340 -0.008 0.000 0.271 132 R C -0.400 175.922 176.300 0.035 0.000 1.056 132 R CA -0.401 55.717 56.100 0.029 0.000 1.117 132 R CB 0.999 31.314 30.300 0.024 0.000 1.085 132 R HN 0.701 nan 8.270 nan 0.000 0.530 133 T N -1.340 113.233 114.554 0.030 0.000 2.887 133 T HA 0.449 4.795 4.350 -0.008 0.000 0.288 133 T C -0.503 174.218 174.700 0.035 0.000 1.021 133 T CA -1.127 60.995 62.100 0.037 0.000 1.000 133 T CB 1.826 70.713 68.868 0.031 0.000 1.034 133 T HN 0.658 nan 8.240 nan 0.000 0.467 134 R N 1.649 122.174 120.500 0.043 0.000 2.439 134 R HA 0.591 4.927 4.340 -0.008 0.000 0.310 134 R C -1.076 175.256 176.300 0.053 0.000 0.955 134 R CA -0.473 55.650 56.100 0.039 0.000 0.853 134 R CB 1.563 31.883 30.300 0.033 0.000 1.171 134 R HN 0.750 nan 8.270 nan 0.000 0.449 135 S N 1.589 117.318 115.700 0.049 0.000 2.475 135 S HA 0.424 4.890 4.470 -0.008 0.000 0.298 135 S C -0.861 173.782 174.600 0.072 0.000 1.119 135 S CA -0.381 57.855 58.200 0.061 0.000 1.085 135 S CB 1.965 65.189 63.200 0.040 0.000 1.028 135 S HN 0.544 nan 8.310 nan 0.000 0.489 136 T N 3.981 118.601 114.554 0.110 0.000 2.892 136 T HA 0.353 4.699 4.350 -0.008 0.000 0.311 136 T C -0.045 174.722 174.700 0.113 0.000 1.033 136 T CA -0.539 61.635 62.100 0.124 0.000 0.991 136 T CB 0.217 69.194 68.868 0.181 0.000 0.981 136 T HN 0.370 nan 8.240 nan 0.000 0.457 137 I N 3.597 124.203 120.570 0.060 0.000 2.648 137 I HA 0.189 4.355 4.170 -0.008 0.000 0.284 137 I C 0.698 176.836 176.117 0.035 0.000 1.153 137 I CA -0.375 60.940 61.300 0.024 0.000 1.426 137 I CB 0.126 38.134 38.000 0.013 0.000 1.381 137 I HN 0.584 nan 8.210 nan 0.000 0.571 138 I N 6.663 127.222 120.570 -0.018 0.000 2.371 138 I HA 0.091 4.257 4.170 -0.008 0.000 0.290 138 I C 1.151 177.257 176.117 -0.018 0.000 1.028 138 I CA -0.139 61.153 61.300 -0.013 0.000 1.345 138 I CB 1.061 39.003 38.000 -0.097 0.000 1.407 138 I HN 0.502 nan 8.210 nan 0.000 0.501 139 L N 4.853 126.077 121.223 0.002 0.000 2.408 139 L HA 0.222 4.558 4.340 -0.008 0.000 0.215 139 L C 0.201 177.035 176.870 -0.061 0.000 1.081 139 L CA 0.418 55.250 54.840 -0.013 0.000 0.840 139 L CB -0.052 42.017 42.059 0.015 0.000 1.002 139 L HN 0.646 nan 8.230 nan 0.000 0.468 140 N N -1.293 117.355 118.700 -0.087 0.000 2.864 140 N HA 0.113 4.849 4.740 -0.008 0.000 0.247 140 N C -1.221 174.121 175.510 -0.280 0.000 1.071 140 N CA -0.171 52.736 53.050 -0.237 0.000 1.056 140 N CB 1.468 39.715 38.487 -0.400 0.000 1.661 140 N HN -0.280 nan 8.380 nan 0.000 0.570 141 T N 3.877 118.265 114.554 -0.278 0.000 2.744 141 T HA 0.326 4.672 4.350 -0.008 0.000 0.291 141 T C 0.882 175.381 174.700 -0.336 0.000 0.957 141 T CA -0.106 61.879 62.100 -0.191 0.000 1.002 141 T CB 0.215 69.019 68.868 -0.108 0.000 0.919 141 T HN 0.390 nan 8.240 nan 0.000 0.468 142 F N 1.885 121.738 119.950 -0.161 0.000 2.387 142 F HA 0.214 4.736 4.527 -0.009 0.000 0.294 142 F C 0.364 176.156 175.800 -0.013 0.000 1.093 142 F CA 0.025 57.947 58.000 -0.130 0.000 1.420 142 F CB 0.217 39.063 39.000 -0.257 0.000 1.086 142 F HN 0.646 nan 8.300 nan 0.000 0.531 143 Y N -2.817 117.607 120.300 0.206 0.000 2.638 143 Y HA 0.520 5.066 4.550 -0.006 0.000 0.334 143 Y C -0.691 175.273 175.900 0.107 0.000 1.182 143 Y CA -2.030 56.143 58.100 0.120 0.000 1.102 143 Y CB 0.374 38.899 38.460 0.109 0.000 1.343 143 Y HN -0.168 nan 8.280 nan 0.000 0.463 144 S N -0.658 115.186 115.700 0.239 0.000 2.656 144 S HA 0.477 4.943 4.470 -0.008 0.000 0.273 144 S C -1.092 173.603 174.600 0.157 0.000 1.168 144 S CA -0.582 57.716 58.200 0.164 0.000 0.817 144 S CB 1.775 65.031 63.200 0.094 0.000 1.146 144 S HN 0.941 nan 8.310 nan 0.000 0.475 145 D N 0.848 121.327 120.400 0.132 0.000 2.739 145 D HA -0.181 4.454 4.640 -0.008 0.000 0.230 145 D C 0.114 176.485 176.300 0.118 0.000 1.167 145 D CA 1.158 55.227 54.000 0.115 0.000 0.640 145 D CB -1.062 39.793 40.800 0.091 0.000 1.045 145 D HN 0.764 nan 8.370 nan 0.000 0.421 146 R N 0.456 121.041 120.500 0.142 0.000 2.419 146 R HA 0.206 4.542 4.340 -0.008 0.000 0.305 146 R C 0.008 176.372 176.300 0.106 0.000 1.242 146 R CA -0.360 55.807 56.100 0.112 0.000 1.105 146 R CB 0.378 30.738 30.300 0.101 0.000 1.116 146 R HN 0.111 nan 8.270 nan 0.000 0.523 147 Q N 2.481 122.338 119.800 0.095 0.000 2.330 147 Q HA -0.047 4.288 4.340 -0.008 0.000 0.279 147 Q C -0.657 175.422 176.000 0.131 0.000 1.024 147 Q CA 0.431 56.294 55.803 0.099 0.000 0.900 147 Q CB 0.553 29.330 28.738 0.065 0.000 1.221 147 Q HN 0.555 nan 8.270 nan 0.000 0.396 148 H N 2.139 121.224 119.070 0.025 0.000 2.587 148 H HA 0.431 4.982 4.556 -0.007 0.000 0.325 148 H C -1.535 173.801 175.328 0.014 0.000 1.012 148 H CA -0.754 55.304 56.048 0.017 0.000 1.213 148 H CB 0.409 30.181 29.762 0.017 0.000 1.431 148 H HN 0.457 nan 8.280 nan 0.000 0.492 149 I N 8.660 129.040 120.570 -0.316 0.000 2.330 149 I HA 0.318 4.483 4.170 -0.008 0.000 0.289 149 I C -1.976 173.852 176.117 -0.483 0.000 1.001 149 I CA -1.502 59.609 61.300 -0.315 0.000 1.193 149 I CB 1.289 39.211 38.000 -0.130 0.000 1.345 149 I HN 0.613 nan 8.210 nan 0.000 0.461 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.911 63.100 -0.314 0.000 0.800 150 P CB 0.000 31.577 31.700 -0.205 0.000 0.726