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 1b8d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSVITTTIS AADAAGRFPS SSDLESIQGN IQRAAARLEA AQKLSGNHEA DATA SEQUENCE VVKEAGDACF AKYSYLKNAG EAGDSPEKIN KCYRDIDHYM RLINYSLVVG DATA SEQUENCE GTGPVDEWGI AGSREVYRAL NLPGSAYIAA FTFTRDRLCV PRDMSSQAGV DATA SEQUENCE EFTSALDYVI NSLC 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 55.196 55.300 -0.173 0.000 0.988 1 M CB 0.000 32.483 32.600 -0.196 0.000 1.302 2 K N 6.940 127.261 120.400 -0.132 0.000 2.437 2 K HA -0.113 nan 4.320 nan 0.000 0.277 2 K C -1.375 175.160 176.600 -0.107 0.000 1.073 2 K CA 0.723 56.946 56.287 -0.106 0.000 1.105 2 K CB -0.181 32.257 32.500 -0.104 0.000 0.881 2 K HN 0.531 8.692 8.250 -0.148 0.000 0.475 3 S N 1.909 117.559 115.700 -0.083 0.000 2.688 3 S HA 0.273 nan 4.470 nan 0.000 0.275 3 S C 0.133 174.700 174.600 -0.055 0.000 1.175 3 S CA -1.516 56.640 58.200 -0.073 0.000 0.818 3 S CB 2.741 65.901 63.200 -0.067 0.000 1.157 3 S HN -0.107 8.160 8.310 -0.072 0.000 0.482 4 V N 1.937 121.824 119.914 -0.046 0.000 2.295 4 V HA -0.280 nan 4.120 nan 0.000 0.246 4 V C 1.624 177.700 176.094 -0.029 0.000 1.049 4 V CA 4.257 66.537 62.300 -0.034 0.000 1.024 4 V CB -0.420 31.387 31.823 -0.027 0.000 0.648 4 V HN 0.712 8.874 8.190 -0.046 0.000 0.447 5 I N -2.352 118.200 120.570 -0.029 0.000 2.179 5 I HA -0.552 nan 4.170 nan 0.000 0.242 5 I C 1.684 177.784 176.117 -0.028 0.000 1.088 5 I CA 4.075 65.361 61.300 -0.024 0.000 1.357 5 I CB -0.181 37.806 38.000 -0.023 0.000 1.051 5 I HN -0.306 7.885 8.210 -0.031 0.000 0.409 6 T N -2.140 112.392 114.554 -0.037 0.000 2.904 6 T HA -0.204 nan 4.350 nan 0.000 0.267 6 T C 2.198 176.876 174.700 -0.037 0.000 1.059 6 T CA 4.422 66.498 62.100 -0.039 0.000 1.137 6 T CB -0.543 68.295 68.868 -0.050 0.000 0.879 6 T HN -0.024 8.190 8.240 -0.043 0.000 0.467 7 T N 4.853 119.384 114.554 -0.037 0.000 2.708 7 T HA -0.265 nan 4.350 nan 0.000 0.266 7 T C 1.744 176.429 174.700 -0.025 0.000 1.037 7 T CA 5.374 67.455 62.100 -0.033 0.000 1.146 7 T CB -0.680 68.168 68.868 -0.034 0.000 0.865 7 T HN 0.117 8.332 8.240 -0.041 0.000 0.435 8 T N 4.410 118.951 114.554 -0.022 0.000 2.708 8 T HA -0.218 nan 4.350 nan 0.000 0.266 8 T C 1.694 176.385 174.700 -0.016 0.000 1.037 8 T CA 4.990 67.081 62.100 -0.015 0.000 1.146 8 T CB -0.452 68.409 68.868 -0.011 0.000 0.865 8 T HN -0.267 7.959 8.240 -0.024 0.000 0.435 9 I N 0.575 121.133 120.570 -0.019 0.000 2.226 9 I HA -0.560 nan 4.170 nan 0.000 0.245 9 I C 1.446 177.546 176.117 -0.029 0.000 1.100 9 I CA 4.361 65.647 61.300 -0.023 0.000 1.374 9 I CB -0.227 37.758 38.000 -0.025 0.000 1.057 9 I HN 0.092 8.289 8.210 -0.021 0.000 0.413 10 S N 0.364 116.047 115.700 -0.029 0.000 2.382 10 S HA -0.384 nan 4.470 nan 0.000 0.228 10 S C 2.029 176.613 174.600 -0.027 0.000 1.027 10 S CA 3.677 61.859 58.200 -0.030 0.000 0.991 10 S CB -0.252 62.930 63.200 -0.030 0.000 0.823 10 S HN 0.089 8.273 8.310 -0.029 0.109 0.469 11 A N 0.819 123.626 122.820 -0.022 0.000 1.898 11 A HA -0.204 nan 4.320 nan 0.000 0.216 11 A C 1.645 179.218 177.584 -0.018 0.000 1.181 11 A CA 2.847 54.874 52.037 -0.018 0.000 0.620 11 A CB -0.803 18.189 19.000 -0.013 0.000 0.819 11 A HN -0.275 7.862 8.150 -0.022 0.000 0.442 12 A N -2.033 120.776 122.820 -0.019 0.000 1.930 12 A HA -0.298 nan 4.320 nan 0.000 0.217 12 A C 1.749 179.309 177.584 -0.040 0.000 1.175 12 A CA 2.910 54.935 52.037 -0.020 0.000 0.627 12 A CB -0.566 18.425 19.000 -0.014 0.000 0.815 12 A HN -0.136 8.003 8.150 -0.018 0.000 0.443 13 D N -0.874 119.498 120.400 -0.047 0.000 2.144 13 D HA -0.248 nan 4.640 nan 0.000 0.199 13 D C 2.631 178.903 176.300 -0.047 0.000 0.984 13 D CA 2.782 56.746 54.000 -0.059 0.000 0.834 13 D CB -0.150 40.617 40.800 -0.055 0.000 0.955 13 D HN 0.153 8.393 8.370 -0.040 0.106 0.465 14 A N -0.449 122.350 122.820 -0.034 0.000 1.972 14 A HA -0.155 nan 4.320 nan 0.000 0.219 14 A C 1.137 178.706 177.584 -0.024 0.000 1.169 14 A CA 2.675 54.696 52.037 -0.027 0.000 0.635 14 A CB -0.561 18.427 19.000 -0.021 0.000 0.810 14 A HN -0.190 7.941 8.150 -0.032 0.000 0.446 15 A N -4.438 118.368 122.820 -0.023 0.000 2.275 15 A HA 0.157 nan 4.320 nan 0.000 0.212 15 A C 0.337 177.908 177.584 -0.022 0.000 1.201 15 A CA -0.688 51.339 52.037 -0.016 0.000 0.843 15 A CB 0.190 19.186 19.000 -0.007 0.000 0.873 15 A HN -0.658 7.374 8.150 -0.024 0.104 0.492 16 G N -0.475 108.300 108.800 -0.042 0.000 2.273 16 G HA2 -0.383 nan 3.960 nan 0.000 0.280 16 G HA3 -0.383 nan 3.960 nan 0.000 0.280 16 G C -0.430 174.429 174.900 -0.068 0.000 1.047 16 G CA 0.539 45.601 45.100 -0.064 0.000 0.869 16 G HN -0.336 7.718 8.290 -0.045 0.208 0.502 17 R N -1.801 118.665 120.500 -0.057 0.000 2.604 17 R HA 0.268 nan 4.340 nan 0.000 0.287 17 R C -0.696 175.580 176.300 -0.039 0.000 0.970 17 R CA -1.529 54.570 56.100 -0.002 0.000 0.946 17 R CB 2.094 32.415 30.300 0.035 0.000 1.127 17 R HN -0.027 8.105 8.270 -0.056 0.105 0.473 18 F N 2.117 122.064 119.950 -0.005 0.000 2.406 18 F HA 0.179 nan 4.527 nan 0.000 0.327 18 F C -1.271 174.526 175.800 -0.006 0.000 1.153 18 F CA -1.939 56.057 58.000 -0.005 0.000 1.218 18 F CB -0.090 38.908 39.000 -0.005 0.000 1.215 18 F HN 0.088 8.608 8.300 0.367 0.000 0.570 19 P HA -0.057 nan 4.420 nan 0.000 0.267 19 P C -1.918 175.446 177.300 0.107 0.000 1.200 19 P CA 0.338 63.503 63.100 0.108 0.000 0.772 19 P CB 0.290 32.042 31.700 0.087 0.000 0.855 20 S N 3.612 119.350 115.700 0.064 0.000 2.851 20 S HA 0.356 nan 4.470 nan 0.000 0.317 20 S C 0.814 175.430 174.600 0.027 0.000 1.144 20 S CA -1.459 56.768 58.200 0.045 0.000 0.862 20 S CB 2.963 66.189 63.200 0.044 0.000 1.259 20 S HN 0.213 8.870 8.310 0.050 -0.317 0.564 21 S N 0.638 116.348 115.700 0.017 0.000 2.369 21 S HA -0.371 nan 4.470 nan 0.000 0.225 21 S C 2.207 176.813 174.600 0.010 0.000 1.043 21 S CA 3.467 61.673 58.200 0.010 0.000 1.074 21 S CB -0.426 62.778 63.200 0.006 0.000 0.962 21 S HN 0.405 8.725 8.310 0.016 0.000 0.433 22 S N 1.449 117.155 115.700 0.010 0.000 2.400 22 S HA -0.255 nan 4.470 nan 0.000 0.232 22 S C 1.799 176.403 174.600 0.007 0.000 1.025 22 S CA 2.891 61.095 58.200 0.007 0.000 0.993 22 S CB -0.484 62.720 63.200 0.006 0.000 0.808 22 S HN 0.367 8.683 8.310 0.011 0.000 0.478 23 D N 3.474 123.881 120.400 0.011 0.000 2.117 23 D HA -0.150 nan 4.640 nan 0.000 0.198 23 D C 2.322 178.628 176.300 0.009 0.000 0.982 23 D CA 2.857 56.863 54.000 0.010 0.000 0.828 23 D CB -0.328 40.482 40.800 0.018 0.000 0.967 23 D HN -0.588 7.674 8.370 0.015 0.117 0.464 24 L N -0.952 120.278 121.223 0.011 0.000 2.056 24 L HA -0.340 nan 4.340 nan 0.000 0.207 24 L C 2.119 178.991 176.870 0.005 0.000 1.078 24 L CA 2.921 57.766 54.840 0.009 0.000 0.749 24 L CB -0.242 41.823 42.059 0.010 0.000 0.901 24 L HN -0.360 7.879 8.230 0.014 0.000 0.433 25 E N -0.708 119.495 120.200 0.004 0.000 2.110 25 E HA -0.380 nan 4.350 nan 0.000 0.193 25 E C 2.546 179.146 176.600 -0.000 0.000 0.988 25 E CA 2.919 59.320 56.400 0.002 0.000 0.804 25 E CB -0.183 29.518 29.700 0.002 0.000 0.745 25 E HN 0.106 8.469 8.360 0.005 0.000 0.458 26 S N 0.005 115.705 115.700 -0.001 0.000 2.359 26 S HA -0.287 nan 4.470 nan 0.000 0.224 26 S C 2.534 177.131 174.600 -0.005 0.000 1.035 26 S CA 3.230 61.428 58.200 -0.004 0.000 1.018 26 S CB -0.020 63.176 63.200 -0.006 0.000 0.876 26 S HN -0.284 7.943 8.310 0.001 0.083 0.448 27 I N 0.638 121.206 120.570 -0.004 0.000 2.614 27 I HA -0.384 nan 4.170 nan 0.000 0.258 27 I C 0.705 176.820 176.117 -0.003 0.000 1.189 27 I CA 3.184 64.481 61.300 -0.004 0.000 1.462 27 I CB -0.205 37.793 38.000 -0.002 0.000 1.092 27 I HN -0.742 7.467 8.210 -0.002 0.000 0.442 28 Q N -0.066 119.733 119.800 -0.001 0.000 2.291 28 Q HA -0.224 nan 4.340 nan 0.000 0.205 28 Q C 2.273 178.272 176.000 -0.002 0.000 0.970 28 Q CA 2.716 58.519 55.803 -0.001 0.000 0.876 28 Q CB -1.057 27.681 28.738 0.000 0.000 0.935 28 Q HN -0.470 7.659 8.270 -0.001 0.141 0.455 29 G N -1.067 107.731 108.800 -0.003 0.000 2.422 29 G HA2 -0.353 nan 3.960 nan 0.000 0.218 29 G HA3 -0.353 nan 3.960 nan 0.000 0.218 29 G C 1.174 176.071 174.900 -0.005 0.000 1.146 29 G CA 2.037 47.135 45.100 -0.004 0.000 0.769 29 G HN 0.063 8.202 8.290 -0.004 0.148 0.547 30 N N 2.258 120.955 118.700 -0.006 0.000 2.025 30 N HA -0.261 nan 4.740 nan 0.000 0.194 30 N C 2.221 177.730 175.510 -0.002 0.000 1.044 30 N CA 2.626 55.672 53.050 -0.006 0.000 0.851 30 N CB -0.362 38.121 38.487 -0.007 0.000 1.036 30 N HN -0.911 7.348 8.380 -0.006 0.117 0.422 31 I N -0.288 120.281 120.570 -0.001 0.000 2.236 31 I HA -0.502 nan 4.170 nan 0.000 0.249 31 I C 1.877 177.996 176.117 0.002 0.000 1.102 31 I CA 3.756 65.056 61.300 0.001 0.000 1.365 31 I CB -0.217 37.784 38.000 0.001 0.000 1.051 31 I HN -0.414 7.795 8.210 -0.002 0.000 0.420 32 Q N -3.212 116.589 119.800 0.001 0.000 2.137 32 Q HA -0.170 nan 4.340 nan 0.000 0.198 32 Q C 2.042 178.044 176.000 0.003 0.000 0.960 32 Q CA 2.019 57.824 55.803 0.002 0.000 0.847 32 Q CB 0.197 28.936 28.738 0.002 0.000 0.915 32 Q HN -0.391 7.786 8.270 0.000 0.093 0.448 33 R N -1.242 119.260 120.500 0.002 0.000 2.280 33 R HA 0.063 nan 4.340 nan 0.000 0.195 33 R C 1.364 177.668 176.300 0.007 0.000 0.935 33 R CA 0.016 56.118 56.100 0.004 0.000 1.033 33 R CB 0.168 30.468 30.300 0.001 0.000 0.964 33 R HN -0.155 8.115 8.270 0.000 0.000 0.489 34 A N -0.198 122.626 122.820 0.006 0.000 1.948 34 A HA -0.308 nan 4.320 nan 0.000 0.220 34 A C 1.351 178.943 177.584 0.014 0.000 1.177 34 A CA 3.295 55.338 52.037 0.009 0.000 0.636 34 A CB -1.048 17.957 19.000 0.008 0.000 0.815 34 A HN 0.214 8.367 8.150 0.004 0.000 0.449 35 A N -2.116 120.712 122.820 0.012 0.000 1.873 35 A HA -0.323 nan 4.320 nan 0.000 0.218 35 A C 1.953 179.547 177.584 0.016 0.000 1.193 35 A CA 2.881 54.926 52.037 0.013 0.000 0.629 35 A CB -0.938 18.069 19.000 0.011 0.000 0.826 35 A HN 0.245 8.389 8.150 0.010 0.011 0.447 36 A N -1.574 121.256 122.820 0.017 0.000 1.877 36 A HA -0.294 nan 4.320 nan 0.000 0.216 36 A C 2.116 179.719 177.584 0.031 0.000 1.186 36 A CA 2.970 55.020 52.037 0.022 0.000 0.620 36 A CB -0.719 18.295 19.000 0.022 0.000 0.822 36 A HN -0.481 7.678 8.150 0.015 0.000 0.443 37 R N -2.592 117.927 120.500 0.032 0.000 2.092 37 R HA -0.244 nan 4.340 nan 0.000 0.231 37 R C 2.383 178.711 176.300 0.048 0.000 1.119 37 R CA 2.879 59.005 56.100 0.044 0.000 0.970 37 R CB -0.463 29.857 30.300 0.034 0.000 0.864 37 R HN -0.667 7.618 8.270 0.024 0.000 0.440 38 L N -0.698 120.547 121.223 0.037 0.000 2.141 38 L HA -0.327 nan 4.340 nan 0.000 0.209 38 L C 2.066 178.958 176.870 0.036 0.000 1.094 38 L CA 3.074 57.937 54.840 0.039 0.000 0.763 38 L CB -0.667 41.410 42.059 0.031 0.000 0.908 38 L HN 0.537 8.679 8.230 0.029 0.106 0.437 39 E N 0.250 120.467 120.200 0.027 0.000 2.047 39 E HA -0.391 nan 4.350 nan 0.000 0.191 39 E C 1.861 178.468 176.600 0.011 0.000 0.987 39 E CA 3.428 59.837 56.400 0.016 0.000 0.799 39 E CB -0.064 29.642 29.700 0.009 0.000 0.752 39 E HN -0.392 7.968 8.360 0.027 0.015 0.449 40 A N -1.086 121.748 122.820 0.024 0.000 1.933 40 A HA -0.267 nan 4.320 nan 0.000 0.218 40 A C 2.066 179.676 177.584 0.044 0.000 1.175 40 A CA 2.974 55.023 52.037 0.021 0.000 0.628 40 A CB -0.941 18.119 19.000 0.101 0.000 0.814 40 A HN -0.305 7.867 8.150 0.035 0.000 0.444 41 A N -1.993 120.871 122.820 0.072 0.000 1.877 41 A HA -0.346 nan 4.320 nan 0.000 0.216 41 A C 2.048 179.673 177.584 0.069 0.000 1.186 41 A CA 2.968 55.058 52.037 0.088 0.000 0.620 41 A CB -0.812 18.242 19.000 0.091 0.000 0.822 41 A HN 0.234 8.343 8.150 0.068 0.082 0.443 42 Q N -1.028 118.802 119.800 0.050 0.000 2.061 42 Q HA -0.321 nan 4.340 nan 0.000 0.204 42 Q C 2.420 178.438 176.000 0.030 0.000 0.984 42 Q CA 3.044 58.872 55.803 0.042 0.000 0.846 42 Q CB -0.312 28.443 28.738 0.029 0.000 0.902 42 Q HN -0.101 8.022 8.270 0.045 0.173 0.421 43 K N -0.568 119.831 120.400 -0.002 0.000 2.097 43 K HA -0.279 nan 4.320 nan 0.000 0.206 43 K C 2.854 179.440 176.600 -0.022 0.000 1.049 43 K CA 2.732 58.999 56.287 -0.035 0.000 0.933 43 K CB -0.524 31.917 32.500 -0.098 0.000 0.717 43 K HN -0.093 8.153 8.250 -0.008 0.000 0.442 44 L N -1.398 119.822 121.223 -0.006 0.000 2.156 44 L HA -0.218 nan 4.340 nan 0.000 0.208 44 L C 1.376 178.331 176.870 0.141 0.000 1.095 44 L CA 1.927 56.804 54.840 0.061 0.000 0.770 44 L CB -0.245 41.885 42.059 0.119 0.000 0.914 44 L HN -0.359 7.859 8.230 -0.008 0.007 0.439 45 S N -1.074 114.699 115.700 0.122 0.000 2.343 45 S HA -0.295 nan 4.470 nan 0.000 0.219 45 S C 2.790 177.530 174.600 0.234 0.000 1.033 45 S CA 3.513 61.814 58.200 0.168 0.000 1.014 45 S CB -0.354 62.917 63.200 0.117 0.000 0.915 45 S HN 0.126 8.398 8.310 0.088 0.091 0.435 46 G N -1.250 107.623 108.800 0.123 0.000 2.598 46 G HA2 -0.160 nan 3.960 nan 0.000 0.215 46 G HA3 -0.160 nan 3.960 nan 0.000 0.215 46 G C 0.234 175.155 174.900 0.034 0.000 1.131 46 G CA 1.110 46.255 45.100 0.076 0.000 0.785 46 G HN -0.013 8.330 8.290 0.088 0.000 0.539 47 N N 0.553 119.283 118.700 0.049 0.000 2.240 47 N HA 0.297 nan 4.740 nan 0.000 0.240 47 N C -0.790 174.738 175.510 0.029 0.000 1.277 47 N CA -0.768 52.285 53.050 0.005 0.000 0.873 47 N CB 0.226 38.713 38.487 0.001 0.000 1.222 47 N HN -0.625 7.657 8.380 0.094 0.155 0.507 48 H N 0.025 119.129 119.070 0.057 0.000 2.387 48 H HA -0.294 nan 4.556 nan 0.000 0.299 48 H C 1.517 176.900 175.328 0.091 0.000 1.090 48 H CA 4.214 60.314 56.048 0.086 0.000 1.332 48 H CB -0.486 29.329 29.762 0.089 0.000 1.386 48 H HN -0.812 7.577 8.280 0.180 0.000 0.516 49 E N 0.772 120.749 120.200 -0.372 0.000 2.070 49 E HA -0.443 nan 4.350 nan 0.000 0.197 49 E C 1.876 178.473 176.600 -0.006 0.000 1.004 49 E CA 3.914 60.223 56.400 -0.152 0.000 0.805 49 E CB -0.951 28.622 29.700 -0.212 0.000 0.744 49 E HN 0.403 8.298 8.360 -0.775 0.000 0.451 50 A N -0.951 121.862 122.820 -0.011 0.000 1.873 50 A HA -0.162 nan 4.320 nan 0.000 0.215 50 A C 2.305 179.954 177.584 0.108 0.000 1.186 50 A CA 2.950 55.011 52.037 0.041 0.000 0.616 50 A CB -0.881 18.134 19.000 0.024 0.000 0.823 50 A HN -0.466 7.648 8.150 -0.060 0.000 0.442 51 V N -0.483 119.510 119.914 0.133 0.000 2.287 51 V HA -0.458 nan 4.120 nan 0.000 0.248 51 V C 1.992 178.228 176.094 0.237 0.000 1.053 51 V CA 4.648 67.070 62.300 0.203 0.000 1.027 51 V CB -0.766 31.192 31.823 0.226 0.000 0.646 51 V HN -0.349 7.903 8.190 0.103 0.000 0.447 52 V N -0.410 119.642 119.914 0.229 0.000 2.343 52 V HA -0.478 nan 4.120 nan 0.000 0.247 52 V C 1.807 178.066 176.094 0.274 0.000 1.051 52 V CA 4.481 66.929 62.300 0.247 0.000 1.036 52 V CB -1.141 30.839 31.823 0.262 0.000 0.654 52 V HN 0.440 8.651 8.190 0.212 0.106 0.451 53 K N -0.655 119.888 120.400 0.239 0.000 2.032 53 K HA -0.394 nan 4.320 nan 0.000 0.209 53 K C 1.659 178.400 176.600 0.235 0.000 1.048 53 K CA 3.073 59.513 56.287 0.254 0.000 0.927 53 K CB -0.626 31.925 32.500 0.084 0.000 0.712 53 K HN 0.044 8.399 8.250 0.175 0.000 0.441 54 E N -1.117 119.177 120.200 0.157 0.000 2.077 54 E HA -0.373 nan 4.350 nan 0.000 0.193 54 E C 2.437 178.940 176.600 -0.161 0.000 0.989 54 E CA 3.057 59.502 56.400 0.075 0.000 0.800 54 E CB -0.161 29.721 29.700 0.303 0.000 0.746 54 E HN -0.398 8.066 8.360 0.172 0.000 0.452 55 A N -1.029 121.808 122.820 0.028 0.000 1.902 55 A HA -0.200 nan 4.320 nan 0.000 0.217 55 A C 2.316 179.713 177.584 -0.311 0.000 1.181 55 A CA 2.999 54.991 52.037 -0.076 0.000 0.623 55 A CB -0.770 18.286 19.000 0.094 0.000 0.818 55 A HN -0.040 8.214 8.150 0.174 0.000 0.443 56 G N -1.931 106.700 108.800 -0.281 0.000 2.402 56 G HA2 -0.378 nan 3.960 nan 0.000 0.216 56 G HA3 -0.378 nan 3.960 nan 0.000 0.216 56 G C 1.048 175.740 174.900 -0.346 0.000 1.162 56 G CA 2.028 46.711 45.100 -0.694 0.000 0.777 56 G HN 0.200 8.451 8.290 -0.065 0.000 0.539 57 D N 2.514 122.900 120.400 -0.022 0.000 2.117 57 D HA -0.317 nan 4.640 nan 0.000 0.197 57 D C 2.342 178.523 176.300 -0.197 0.000 0.987 57 D CA 3.296 57.307 54.000 0.017 0.000 0.829 57 D CB -0.499 40.294 40.800 -0.010 0.000 0.961 57 D HN 0.172 8.599 8.370 0.095 0.000 0.460 58 A N -0.572 121.966 122.820 -0.470 0.000 1.908 58 A HA -0.293 nan 4.320 nan 0.000 0.218 58 A C 2.094 179.443 177.584 -0.393 0.000 1.181 58 A CA 3.190 54.863 52.037 -0.606 0.000 0.627 58 A CB -0.859 17.442 19.000 -1.164 0.000 0.818 58 A HN 0.136 7.781 8.150 -0.532 0.186 0.445 59 C N -1.186 117.857 119.300 -0.429 0.000 2.436 59 C HA -0.281 nan 4.460 nan 0.000 0.277 59 C C 1.902 176.653 174.990 -0.399 0.000 1.241 59 C CA 3.716 62.458 59.018 -0.460 0.000 1.721 59 C CB -1.689 25.623 27.740 -0.714 0.000 2.043 59 C HN -0.312 7.551 8.230 -0.476 0.081 0.472 60 F N -0.749 119.068 119.950 -0.220 0.000 2.502 60 F HA -0.238 nan 4.527 nan 0.000 0.298 60 F C 0.584 176.310 175.800 -0.123 0.000 1.111 60 F CA 2.954 60.862 58.000 -0.153 0.000 1.445 60 F CB -0.408 38.512 39.000 -0.133 0.000 1.081 60 F HN -0.284 7.822 8.300 -0.323 0.000 0.558 61 A N -1.845 120.968 122.820 -0.013 0.000 1.903 61 A HA -0.074 nan 4.320 nan 0.000 0.213 61 A C 1.096 178.618 177.584 -0.105 0.000 1.185 61 A CA 1.707 53.715 52.037 -0.048 0.000 0.628 61 A CB 0.018 18.965 19.000 -0.087 0.000 0.830 61 A HN -0.248 7.718 8.150 -0.082 0.135 0.446 62 K N -1.827 118.436 120.400 -0.228 0.000 2.228 62 K HA -0.177 nan 4.320 nan 0.000 0.202 62 K C 0.741 177.055 176.600 -0.476 0.000 1.051 62 K CA 1.858 57.894 56.287 -0.418 0.000 0.960 62 K CB 0.782 32.890 32.500 -0.653 0.000 0.743 62 K HN -0.586 7.516 8.250 -0.247 0.000 0.458 63 Y N -0.508 119.776 120.300 -0.027 0.000 2.658 63 Y HA 0.243 nan 4.550 nan 0.000 0.362 63 Y C -0.251 175.631 175.900 -0.029 0.000 1.017 63 Y CA -2.674 55.441 58.100 0.025 0.000 1.134 63 Y CB -0.385 38.022 38.460 -0.089 0.000 1.144 63 Y HN -0.272 7.933 8.280 -0.124 0.000 0.655 64 S N 2.955 118.758 115.700 0.171 0.000 2.447 64 S HA -0.294 nan 4.470 nan 0.000 0.233 64 S C 1.333 175.995 174.600 0.103 0.000 1.006 64 S CA 2.558 60.831 58.200 0.122 0.000 0.957 64 S CB -0.172 63.082 63.200 0.090 0.000 0.773 64 S HN 0.120 8.526 8.310 0.160 0.000 0.507 65 Y N 1.346 121.718 120.300 0.120 0.000 2.384 65 Y HA -0.229 nan 4.550 nan 0.000 0.289 65 Y C 0.639 176.586 175.900 0.079 0.000 1.152 65 Y CA 0.725 58.874 58.100 0.082 0.000 1.258 65 Y CB -0.999 37.503 38.460 0.071 0.000 0.979 65 Y HN -0.206 8.272 8.280 0.395 0.039 0.549 66 L N -0.221 120.626 121.223 -0.627 0.000 2.131 66 L HA -0.415 nan 4.340 nan 0.000 0.210 66 L C 1.830 178.638 176.870 -0.104 0.000 1.092 66 L CA 2.521 57.082 54.840 -0.466 0.000 0.759 66 L CB -0.498 41.385 42.059 -0.293 0.000 0.903 66 L HN -0.480 7.261 8.230 -0.555 0.156 0.435 67 K N -3.685 116.690 120.400 -0.041 0.000 2.486 67 K HA -0.209 nan 4.320 nan 0.000 0.194 67 K C 0.309 176.898 176.600 -0.019 0.000 1.033 67 K CA 0.605 56.862 56.287 -0.050 0.000 1.004 67 K CB -0.399 32.054 32.500 -0.078 0.000 0.798 67 K HN -0.256 7.849 8.250 -0.024 0.130 0.495 68 N N -0.154 118.555 118.700 0.015 0.000 2.453 68 N HA -0.071 nan 4.740 nan 0.000 0.253 68 N C -0.728 174.800 175.510 0.030 0.000 1.252 68 N CA 0.120 53.194 53.050 0.040 0.000 0.917 68 N CB 0.465 39.007 38.487 0.091 0.000 1.117 68 N HN -0.654 7.554 8.380 0.017 0.182 0.442 69 A N 0.653 123.489 122.820 0.027 0.000 2.524 69 A HA -0.222 nan 4.320 nan 0.000 0.250 69 A C 0.743 178.346 177.584 0.031 0.000 1.078 69 A CA 1.353 53.402 52.037 0.021 0.000 0.761 69 A CB -1.160 17.851 19.000 0.017 0.000 1.012 69 A HN 0.299 8.465 8.150 0.027 0.000 0.500 70 G N 3.420 112.236 108.800 0.027 0.000 2.213 70 G HA2 -0.329 nan 3.960 nan 0.000 0.226 70 G HA3 -0.329 nan 3.960 nan 0.000 0.226 70 G C -0.303 174.622 174.900 0.042 0.000 0.992 70 G CA -0.140 44.980 45.100 0.034 0.000 0.632 70 G HN 0.027 8.583 8.290 0.020 -0.254 0.511 71 E N 0.681 120.905 120.200 0.040 0.000 2.292 71 E HA 0.219 nan 4.350 nan 0.000 0.258 71 E C 0.239 176.845 176.600 0.010 0.000 1.115 71 E CA -2.105 54.316 56.400 0.035 0.000 0.929 71 E CB 0.941 30.657 29.700 0.027 0.000 1.161 71 E HN -0.476 7.842 8.360 0.034 0.063 0.453 72 A N -0.229 122.586 122.820 -0.009 0.000 2.131 72 A HA -0.156 nan 4.320 nan 0.000 0.220 72 A C 0.508 178.110 177.584 0.031 0.000 1.158 72 A CA 2.121 54.157 52.037 -0.002 0.000 0.665 72 A CB -0.165 18.811 19.000 -0.041 0.000 0.795 72 A HN 0.527 8.663 8.150 -0.025 0.000 0.460 73 G N -4.049 104.777 108.800 0.042 0.000 4.432 73 G HA2 0.264 nan 3.960 nan 0.000 0.294 73 G HA3 0.264 nan 3.960 nan 0.000 0.294 73 G C -0.490 174.389 174.900 -0.034 0.000 1.141 73 G CA -0.734 44.399 45.100 0.056 0.000 0.895 73 G HN -0.686 7.565 8.290 0.006 0.043 0.548 74 D N -0.776 119.613 120.400 -0.018 0.000 2.338 74 D HA -0.036 nan 4.640 nan 0.000 0.239 74 D C -0.594 175.686 176.300 -0.033 0.000 1.095 74 D CA 0.055 54.040 54.000 -0.025 0.000 0.888 74 D CB -0.602 40.196 40.800 -0.004 0.000 0.899 74 D HN -0.562 7.808 8.370 -0.000 0.000 0.525 75 S N -3.353 112.321 115.700 -0.043 0.000 2.567 75 S HA 0.351 nan 4.470 nan 0.000 0.270 75 S C -1.737 172.829 174.600 -0.057 0.000 1.152 75 S CA -2.904 55.270 58.200 -0.042 0.000 0.835 75 S CB 1.427 64.615 63.200 -0.019 0.000 1.115 75 S HN -0.628 7.552 8.310 -0.049 0.101 0.459 76 P HA -0.133 nan 4.420 nan 0.000 0.215 76 P C 1.300 178.580 177.300 -0.034 0.000 1.153 76 P CA 2.516 65.578 63.100 -0.064 0.000 0.853 76 P CB 0.063 31.728 31.700 -0.058 0.000 0.788 77 E N -1.752 118.438 120.200 -0.015 0.000 2.118 77 E HA -0.266 nan 4.350 nan 0.000 0.195 77 E C 2.631 179.246 176.600 0.026 0.000 0.992 77 E CA 3.737 60.141 56.400 0.006 0.000 0.804 77 E CB -0.835 28.870 29.700 0.010 0.000 0.741 77 E HN 0.613 8.962 8.360 -0.018 0.000 0.458 78 K N -0.940 119.473 120.400 0.021 0.000 2.103 78 K HA -0.201 nan 4.320 nan 0.000 0.204 78 K C 2.509 179.155 176.600 0.078 0.000 1.052 78 K CA 2.501 58.815 56.287 0.045 0.000 0.945 78 K CB -0.137 32.383 32.500 0.033 0.000 0.722 78 K HN -0.768 7.380 8.250 0.004 0.104 0.443 79 I N 0.630 121.221 120.570 0.034 0.000 2.226 79 I HA -0.554 nan 4.170 nan 0.000 0.245 79 I C 1.795 178.056 176.117 0.240 0.000 1.100 79 I CA 4.054 65.389 61.300 0.059 0.000 1.374 79 I CB -0.413 37.465 38.000 -0.203 0.000 1.057 79 I HN 0.127 8.251 8.210 -0.019 0.075 0.413 80 N N -0.127 118.653 118.700 0.133 0.000 2.120 80 N HA -0.278 nan 4.740 nan 0.000 0.188 80 N C 2.218 177.824 175.510 0.161 0.000 1.024 80 N CA 3.084 56.217 53.050 0.138 0.000 0.852 80 N CB -0.684 37.828 38.487 0.042 0.000 1.003 80 N HN 0.049 8.463 8.380 0.057 0.000 0.424 81 K N 0.822 121.293 120.400 0.120 0.000 2.209 81 K HA -0.257 nan 4.320 nan 0.000 0.204 81 K C 2.162 178.829 176.600 0.112 0.000 1.048 81 K CA 3.211 59.564 56.287 0.109 0.000 0.940 81 K CB -0.251 32.308 32.500 0.099 0.000 0.729 81 K HN -0.392 7.847 8.250 0.100 0.070 0.451 82 C N 0.694 120.063 119.300 0.114 0.000 2.462 82 C HA -0.243 nan 4.460 nan 0.000 0.278 82 C C 1.935 176.897 174.990 -0.048 0.000 1.253 82 C CA 4.026 63.030 59.018 -0.023 0.000 1.713 82 C CB -1.862 25.872 27.740 -0.011 0.000 2.049 82 C HN -0.281 7.921 8.230 0.162 0.124 0.477 83 Y N -0.981 119.342 120.300 0.038 0.000 2.224 83 Y HA -0.443 nan 4.550 nan 0.000 0.289 83 Y C 2.136 178.046 175.900 0.017 0.000 1.146 83 Y CA 4.117 62.233 58.100 0.027 0.000 1.182 83 Y CB -0.582 37.903 38.460 0.041 0.000 0.983 83 Y HN -0.463 8.049 8.280 0.387 0.000 0.524 84 R N -0.604 119.984 120.500 0.147 0.000 2.105 84 R HA -0.480 nan 4.340 nan 0.000 0.239 84 R C 2.147 178.399 176.300 -0.081 0.000 1.135 84 R CA 3.660 59.747 56.100 -0.022 0.000 0.967 84 R CB -0.485 29.794 30.300 -0.035 0.000 0.861 84 R HN 0.086 8.460 8.270 0.185 0.007 0.442 85 D N -0.011 120.455 120.400 0.109 0.000 2.117 85 D HA -0.190 nan 4.640 nan 0.000 0.198 85 D C 2.461 179.033 176.300 0.454 0.000 0.982 85 D CA 3.583 57.781 54.000 0.329 0.000 0.828 85 D CB -0.460 40.599 40.800 0.431 0.000 0.967 85 D HN -0.251 8.080 8.370 0.107 0.104 0.464 86 I N -0.272 120.464 120.570 0.276 0.000 2.226 86 I HA -0.586 nan 4.170 nan 0.000 0.245 86 I C 1.597 177.934 176.117 0.368 0.000 1.100 86 I CA 4.191 65.680 61.300 0.316 0.000 1.374 86 I CB -0.099 37.928 38.000 0.045 0.000 1.057 86 I HN -0.265 7.946 8.210 0.119 0.071 0.413 87 D N -0.109 120.427 120.400 0.226 0.000 2.117 87 D HA -0.313 nan 4.640 nan 0.000 0.198 87 D C 2.093 178.494 176.300 0.169 0.000 0.982 87 D CA 3.741 57.845 54.000 0.174 0.000 0.828 87 D CB 0.111 40.966 40.800 0.092 0.000 0.967 87 D HN 0.106 8.498 8.370 0.167 0.078 0.464 88 H N 0.494 119.663 119.070 0.165 0.000 2.352 88 H HA -0.371 nan 4.556 nan 0.000 0.299 88 H C 2.688 178.048 175.328 0.053 0.000 1.097 88 H CA 3.168 59.253 56.048 0.062 0.000 1.311 88 H CB 0.315 30.096 29.762 0.031 0.000 1.377 88 H HN -0.245 8.011 8.280 0.094 0.080 0.504 89 Y N -0.656 119.821 120.300 0.295 0.000 2.181 89 Y HA -0.445 nan 4.550 nan 0.000 0.288 89 Y C 2.270 178.216 175.900 0.076 0.000 1.146 89 Y CA 4.004 62.216 58.100 0.187 0.000 1.164 89 Y CB -0.154 38.475 38.460 0.281 0.000 0.982 89 Y HN -0.079 8.559 8.280 0.597 0.000 0.515 90 M N -2.119 117.658 119.600 0.294 0.000 2.159 90 M HA -0.380 nan 4.480 nan 0.000 0.263 90 M C 2.412 178.733 176.300 0.034 0.000 1.063 90 M CA 1.432 56.843 55.300 0.185 0.000 1.110 90 M CB -1.301 31.442 32.600 0.238 0.000 1.374 90 M HN -0.068 8.454 8.290 0.387 0.000 0.411 91 R N 0.314 120.777 120.500 -0.061 0.000 2.092 91 R HA -0.215 nan 4.340 nan 0.000 0.231 91 R C 2.594 178.526 176.300 -0.613 0.000 1.119 91 R CA 3.585 59.483 56.100 -0.337 0.000 0.970 91 R CB -0.091 30.027 30.300 -0.303 0.000 0.864 91 R HN 0.066 8.263 8.270 0.032 0.092 0.440 92 L N -1.191 119.865 121.223 -0.279 0.000 2.156 92 L HA -0.256 nan 4.340 nan 0.000 0.208 92 L C 2.205 179.066 176.870 -0.015 0.000 1.095 92 L CA 2.886 57.656 54.840 -0.118 0.000 0.770 92 L CB -0.125 41.969 42.059 0.057 0.000 0.914 92 L HN 0.054 8.134 8.230 -0.102 0.089 0.439 93 I N -0.561 120.007 120.570 -0.003 0.000 2.353 93 I HA -0.593 nan 4.170 nan 0.000 0.248 93 I C 1.504 177.656 176.117 0.057 0.000 1.119 93 I CA 4.370 65.686 61.300 0.027 0.000 1.417 93 I CB -0.437 37.574 38.000 0.017 0.000 1.078 93 I HN 0.531 8.538 8.210 0.003 0.205 0.421 94 N N 0.840 119.556 118.700 0.026 0.000 2.084 94 N HA -0.365 nan 4.740 nan 0.000 0.190 94 N C 2.197 177.814 175.510 0.178 0.000 1.030 94 N CA 3.978 57.072 53.050 0.073 0.000 0.849 94 N CB 0.090 38.576 38.487 -0.002 0.000 1.012 94 N HN -0.186 7.993 8.380 -0.035 0.180 0.423 95 Y N -0.920 119.425 120.300 0.075 0.000 2.128 95 Y HA -0.266 nan 4.550 nan 0.000 0.284 95 Y C 2.762 178.663 175.900 0.001 0.000 1.154 95 Y CA 1.373 59.508 58.100 0.058 0.000 1.149 95 Y CB -0.910 37.609 38.460 0.100 0.000 0.976 95 Y HN 0.089 8.319 8.280 -0.084 0.000 0.505 96 S N 0.109 115.901 115.700 0.154 0.000 2.382 96 S HA -0.304 nan 4.470 nan 0.000 0.228 96 S C 2.212 176.821 174.600 0.014 0.000 1.027 96 S CA 4.195 62.409 58.200 0.023 0.000 0.991 96 S CB -0.448 62.733 63.200 -0.032 0.000 0.823 96 S HN 0.174 8.472 8.310 0.160 0.108 0.469 97 L N 0.619 121.875 121.223 0.055 0.000 2.109 97 L HA -0.285 nan 4.340 nan 0.000 0.207 97 L C 1.538 178.439 176.870 0.052 0.000 1.086 97 L CA 3.283 58.155 54.840 0.054 0.000 0.760 97 L CB -0.284 41.830 42.059 0.092 0.000 0.910 97 L HN 0.022 8.206 8.230 0.083 0.095 0.437 98 V N 0.349 120.310 119.914 0.079 0.000 2.307 98 V HA -0.402 nan 4.120 nan 0.000 0.245 98 V C 2.417 178.527 176.094 0.026 0.000 1.045 98 V CA 4.579 66.918 62.300 0.064 0.000 1.024 98 V CB -0.694 31.186 31.823 0.096 0.000 0.651 98 V HN -0.096 8.085 8.190 0.115 0.078 0.449 99 V N -2.878 117.044 119.914 0.013 0.000 2.667 99 V HA -0.234 nan 4.120 nan 0.000 0.252 99 V C 0.707 176.779 176.094 -0.036 0.000 1.065 99 V CA 2.211 64.495 62.300 -0.026 0.000 1.083 99 V CB -0.438 31.349 31.823 -0.060 0.000 0.692 99 V HN 0.348 8.560 8.190 0.036 0.000 0.468 100 G N -1.936 106.845 108.800 -0.032 0.000 2.147 100 G HA2 -0.312 nan 3.960 nan 0.000 0.244 100 G HA3 -0.312 nan 3.960 nan 0.000 0.244 100 G C -0.751 174.107 174.900 -0.070 0.000 1.005 100 G CA 0.300 45.376 45.100 -0.040 0.000 0.713 100 G HN -0.023 8.231 8.290 -0.019 0.024 0.515 101 G N -1.553 107.189 108.800 -0.097 0.000 2.660 101 G HA2 0.257 nan 3.960 nan 0.000 0.290 101 G HA3 0.257 nan 3.960 nan 0.000 0.290 101 G C -1.268 173.517 174.900 -0.191 0.000 1.432 101 G CA 0.037 45.053 45.100 -0.141 0.000 0.807 101 G HN -0.821 7.391 8.290 -0.088 0.025 0.485 102 T N -4.418 109.972 114.554 -0.273 0.000 3.129 102 T HA 0.158 nan 4.350 nan 0.000 0.251 102 T C 1.635 176.207 174.700 -0.213 0.000 1.117 102 T CA 0.106 62.002 62.100 -0.340 0.000 1.034 102 T CB -0.549 67.903 68.868 -0.692 0.000 0.968 102 T HN 0.371 8.449 8.240 -0.270 0.000 0.526 103 G N 2.034 110.714 108.800 -0.201 0.000 2.599 103 G HA2 -0.304 nan 3.960 nan 0.000 0.219 103 G HA3 -0.304 nan 3.960 nan 0.000 0.219 103 G C -1.356 173.333 174.900 -0.352 0.000 1.193 103 G CA 3.231 48.189 45.100 -0.236 0.000 0.778 103 G HN -0.247 7.854 8.290 -0.189 0.076 0.589 104 P HA -0.232 nan 4.420 nan 0.000 0.214 104 P C 1.116 178.263 177.300 -0.255 0.000 1.163 104 P CA 2.776 65.559 63.100 -0.528 0.000 0.883 104 P CB -0.420 31.186 31.700 -0.158 0.000 0.788 105 V N -2.883 116.988 119.914 -0.073 0.000 2.548 105 V HA -0.392 nan 4.120 nan 0.000 0.249 105 V C 1.325 177.444 176.094 0.042 0.000 1.055 105 V CA 3.085 65.408 62.300 0.037 0.000 1.065 105 V CB -0.583 31.299 31.823 0.099 0.000 0.681 105 V HN -0.608 7.533 8.190 -0.082 0.000 0.462 106 D N -0.062 120.337 120.400 -0.002 0.000 2.097 106 D HA -0.264 nan 4.640 nan 0.000 0.197 106 D C 2.464 178.744 176.300 -0.034 0.000 0.984 106 D CA 4.392 58.406 54.000 0.023 0.000 0.826 106 D CB -0.388 40.413 40.800 0.001 0.000 0.973 106 D HN 0.298 8.615 8.370 -0.061 0.016 0.460 107 E N -1.462 118.650 120.200 -0.147 0.000 2.170 107 E HA -0.196 nan 4.350 nan 0.000 0.191 107 E C 2.233 178.890 176.600 0.095 0.000 0.981 107 E CA 2.450 58.779 56.400 -0.119 0.000 0.830 107 E CB 0.382 29.895 29.700 -0.312 0.000 0.775 107 E HN -0.217 7.989 8.360 -0.255 0.000 0.470 108 W N -2.570 118.715 121.300 -0.024 0.000 2.907 108 W HA 0.183 nan 4.660 nan 0.000 0.271 108 W C 1.031 177.481 176.519 -0.116 0.000 1.253 108 W CA 0.713 58.024 57.345 -0.056 0.000 1.501 108 W CB 0.352 29.797 29.460 -0.024 0.000 1.047 108 W HN 0.188 8.318 8.180 -0.083 0.000 0.610 109 G N -1.320 107.527 108.800 0.079 0.000 2.907 109 G HA2 0.164 nan 3.960 nan 0.000 0.200 109 G HA3 0.164 nan 3.960 nan 0.000 0.200 109 G C -0.051 174.828 174.900 -0.035 0.000 1.101 109 G CA 0.333 45.372 45.100 -0.103 0.000 0.806 109 G HN -0.552 7.692 8.290 0.084 0.096 0.640 110 I N 1.422 122.017 120.570 0.041 0.000 2.193 110 I HA -0.197 nan 4.170 nan 0.000 0.240 110 I C 0.186 176.286 176.117 -0.029 0.000 1.084 110 I CA 2.530 63.852 61.300 0.037 0.000 1.365 110 I CB 0.573 38.607 38.000 0.058 0.000 1.064 110 I HN 0.153 8.288 8.210 0.057 0.109 0.410 111 A N -0.459 122.351 122.820 -0.016 0.000 2.566 111 A HA -0.252 nan 4.320 nan 0.000 0.245 111 A C 0.921 178.469 177.584 -0.061 0.000 1.056 111 A CA 1.812 53.832 52.037 -0.029 0.000 0.757 111 A CB -0.742 18.256 19.000 -0.004 0.000 0.979 111 A HN -0.118 8.035 8.150 0.005 0.000 0.508 112 G N 3.100 111.851 108.800 -0.081 0.000 2.245 112 G HA2 -0.467 nan 3.960 nan 0.000 0.264 112 G HA3 -0.467 nan 3.960 nan 0.000 0.264 112 G C 1.350 176.126 174.900 -0.206 0.000 0.985 112 G CA 0.532 45.568 45.100 -0.108 0.000 0.625 112 G HN 0.484 8.732 8.290 -0.071 0.000 0.536 113 S N 1.939 117.466 115.700 -0.288 0.000 2.370 113 S HA -0.422 nan 4.470 nan 0.000 0.226 113 S C 1.518 175.698 174.600 -0.700 0.000 1.033 113 S CA 3.417 61.233 58.200 -0.639 0.000 1.011 113 S CB -0.218 62.668 63.200 -0.523 0.000 0.852 113 S HN -0.011 8.091 8.310 -0.202 0.087 0.457 114 R N 0.756 121.063 120.500 -0.322 0.000 2.115 114 R HA -0.277 nan 4.340 nan 0.000 0.230 114 R C 2.615 178.845 176.300 -0.117 0.000 1.111 114 R CA 3.096 59.093 56.100 -0.171 0.000 0.976 114 R CB -0.253 29.995 30.300 -0.086 0.000 0.870 114 R HN 0.336 8.464 8.270 -0.238 0.000 0.445 115 E N 0.002 120.126 120.200 -0.126 0.000 2.051 115 E HA -0.166 nan 4.350 nan 0.000 0.189 115 E C 2.386 178.956 176.600 -0.051 0.000 0.979 115 E CA 3.052 59.412 56.400 -0.066 0.000 0.803 115 E CB -0.432 29.234 29.700 -0.057 0.000 0.761 115 E HN -0.565 7.682 8.360 -0.156 0.020 0.451 116 V N 1.181 121.026 119.914 -0.115 0.000 2.295 116 V HA -0.365 nan 4.120 nan 0.000 0.246 116 V C 2.139 178.312 176.094 0.132 0.000 1.049 116 V CA 4.802 67.082 62.300 -0.033 0.000 1.024 116 V CB -0.841 30.922 31.823 -0.099 0.000 0.648 116 V HN -0.066 8.007 8.190 -0.195 0.000 0.447 117 Y N -2.869 117.435 120.300 0.007 0.000 2.293 117 Y HA -0.223 nan 4.550 nan 0.000 0.291 117 Y C 2.402 178.317 175.900 0.024 0.000 1.137 117 Y CA 0.557 58.666 58.100 0.016 0.000 1.202 117 Y CB -1.503 36.940 38.460 -0.028 0.000 0.990 117 Y HN 0.211 8.320 8.280 -0.285 0.000 0.537 118 R N -0.002 120.586 120.500 0.147 0.000 2.062 118 R HA -0.336 nan 4.340 nan 0.000 0.229 118 R C 2.701 179.047 176.300 0.078 0.000 1.128 118 R CA 3.136 59.289 56.100 0.088 0.000 0.960 118 R CB -0.122 30.205 30.300 0.045 0.000 0.855 118 R HN -0.391 7.924 8.270 0.097 0.013 0.432 119 A N 0.330 123.192 122.820 0.071 0.000 1.930 119 A HA -0.140 nan 4.320 nan 0.000 0.217 119 A C 1.341 178.971 177.584 0.076 0.000 1.175 119 A CA 2.627 54.700 52.037 0.061 0.000 0.627 119 A CB -0.164 18.864 19.000 0.048 0.000 0.815 119 A HN 0.099 8.288 8.150 0.065 0.000 0.443 120 L N -3.866 117.422 121.223 0.109 0.000 2.628 120 L HA 0.065 nan 4.340 nan 0.000 0.229 120 L C -0.327 176.602 176.870 0.098 0.000 1.137 120 L CA -0.665 54.239 54.840 0.108 0.000 0.909 120 L CB -0.040 42.101 42.059 0.138 0.000 1.137 120 L HN 0.037 8.350 8.230 0.139 0.000 0.470 121 N N -0.851 117.906 118.700 0.095 0.000 2.738 121 N HA -0.432 nan 4.740 nan 0.000 0.249 121 N C -1.339 174.213 175.510 0.070 0.000 1.047 121 N CA 1.243 54.339 53.050 0.077 0.000 0.707 121 N CB -1.370 37.153 38.487 0.061 0.000 0.937 121 N HN -0.621 7.647 8.380 0.101 0.172 0.545 122 L N -1.201 120.076 121.223 0.089 0.000 2.277 122 L HA 0.423 nan 4.340 nan 0.000 0.284 122 L C -2.107 174.793 176.870 0.051 0.000 1.028 122 L CA -2.547 52.320 54.840 0.045 0.000 0.835 122 L CB 0.504 42.568 42.059 0.008 0.000 1.215 122 L HN -0.211 7.994 8.230 0.136 0.107 0.425 123 P HA 0.047 nan 4.420 nan 0.000 0.267 123 P C 0.905 178.229 177.300 0.039 0.000 1.205 123 P CA -0.343 62.759 63.100 0.004 0.000 0.765 123 P CB 0.963 32.635 31.700 -0.048 0.000 0.828 124 G N 2.953 111.793 108.800 0.067 0.000 2.432 124 G HA2 -0.320 nan 3.960 nan 0.000 0.219 124 G HA3 -0.320 nan 3.960 nan 0.000 0.219 124 G C 1.029 175.976 174.900 0.079 0.000 1.135 124 G CA 1.496 46.660 45.100 0.107 0.000 0.767 124 G HN 0.539 8.864 8.290 0.059 0.000 0.550 125 S N 1.234 116.929 115.700 -0.008 0.000 2.419 125 S HA -0.284 nan 4.470 nan 0.000 0.233 125 S C 1.472 176.060 174.600 -0.020 0.000 1.016 125 S CA 2.058 60.249 58.200 -0.016 0.000 0.974 125 S CB -0.489 62.668 63.200 -0.071 0.000 0.786 125 S HN -0.225 8.045 8.310 -0.035 0.019 0.492 126 A N 1.652 124.368 122.820 -0.173 0.000 1.898 126 A HA -0.232 nan 4.320 nan 0.000 0.216 126 A C 1.904 179.260 177.584 -0.379 0.000 1.181 126 A CA 2.839 54.719 52.037 -0.262 0.000 0.620 126 A CB -0.967 17.752 19.000 -0.469 0.000 0.819 126 A HN -0.423 7.489 8.150 -0.184 0.128 0.442 127 Y N -1.634 118.444 120.300 -0.370 0.000 2.200 127 Y HA -0.348 nan 4.550 nan 0.000 0.290 127 Y C 2.208 177.757 175.900 -0.585 0.000 1.137 127 Y CA 3.622 61.369 58.100 -0.587 0.000 1.163 127 Y CB -0.200 38.022 38.460 -0.397 0.000 0.988 127 Y HN -0.888 7.344 8.280 0.055 0.081 0.518 128 I N -0.727 119.820 120.570 -0.038 0.000 2.208 128 I HA -0.682 nan 4.170 nan 0.000 0.245 128 I C 1.709 177.818 176.117 -0.013 0.000 1.097 128 I CA 3.976 65.305 61.300 0.048 0.000 1.363 128 I CB -0.527 37.525 38.000 0.087 0.000 1.051 128 I HN 0.162 8.400 8.210 0.045 0.000 0.413 129 A N -1.075 121.724 122.820 -0.035 0.000 1.883 129 A HA -0.392 nan 4.320 nan 0.000 0.217 129 A C 1.725 179.245 177.584 -0.108 0.000 1.186 129 A CA 3.356 55.370 52.037 -0.037 0.000 0.624 129 A CB -1.187 17.798 19.000 -0.024 0.000 0.822 129 A HN 0.324 8.363 8.150 -0.007 0.106 0.444 130 A N -1.090 121.537 122.820 -0.322 0.000 1.883 130 A HA -0.270 nan 4.320 nan 0.000 0.217 130 A C 2.260 179.760 177.584 -0.141 0.000 1.186 130 A CA 2.992 54.805 52.037 -0.374 0.000 0.624 130 A CB -0.572 17.995 19.000 -0.720 0.000 0.822 130 A HN -0.383 7.517 8.150 -0.416 0.000 0.444 131 F N -3.614 116.341 119.950 0.007 0.000 2.206 131 F HA -0.159 nan 4.527 nan 0.000 0.298 131 F C 2.522 178.335 175.800 0.021 0.000 1.090 131 F CA 1.349 59.350 58.000 0.002 0.000 1.323 131 F CB -1.029 37.935 39.000 -0.061 0.000 1.028 131 F HN -0.018 7.939 8.300 -0.571 0.000 0.492 132 T N 3.829 118.494 114.554 0.185 0.000 2.777 132 T HA -0.342 nan 4.350 nan 0.000 0.266 132 T C 1.426 176.193 174.700 0.112 0.000 1.040 132 T CA 5.079 67.250 62.100 0.118 0.000 1.141 132 T CB -0.523 68.397 68.868 0.087 0.000 0.868 132 T HN 0.514 8.734 8.240 0.139 0.103 0.444 133 F N 1.457 121.417 119.950 0.017 0.000 2.075 133 F HA -0.438 nan 4.527 nan 0.000 0.297 133 F C 0.976 176.816 175.800 0.067 0.000 1.113 133 F CA 4.113 62.124 58.000 0.017 0.000 1.218 133 F CB 0.204 39.191 39.000 -0.021 0.000 0.984 133 F HN 0.039 8.492 8.300 0.255 0.000 0.472 134 T N 1.685 116.358 114.554 0.198 0.000 2.720 134 T HA -0.461 nan 4.350 nan 0.000 0.268 134 T C 2.014 176.773 174.700 0.098 0.000 1.037 134 T CA 4.229 66.431 62.100 0.170 0.000 1.144 134 T CB -0.729 68.343 68.868 0.341 0.000 0.864 134 T HN -0.347 8.120 8.240 0.377 0.000 0.444 135 R N 0.654 121.190 120.500 0.059 0.000 2.070 135 R HA -0.342 nan 4.340 nan 0.000 0.233 135 R C 2.608 178.914 176.300 0.011 0.000 1.137 135 R CA 3.250 59.367 56.100 0.029 0.000 0.945 135 R CB -0.089 30.203 30.300 -0.014 0.000 0.845 135 R HN -0.330 7.989 8.270 0.081 0.000 0.430 136 D N -0.695 119.669 120.400 -0.060 0.000 2.269 136 D HA -0.086 nan 4.640 nan 0.000 0.208 136 D C 1.511 177.724 176.300 -0.144 0.000 0.963 136 D CA 2.329 56.278 54.000 -0.085 0.000 0.864 136 D CB -0.417 40.333 40.800 -0.084 0.000 0.936 136 D HN -0.282 8.047 8.370 -0.067 0.000 0.505 137 R N -0.557 119.786 120.500 -0.261 0.000 2.236 137 R HA -0.076 nan 4.340 nan 0.000 0.208 137 R C 0.212 176.448 176.300 -0.106 0.000 1.036 137 R CA 0.791 56.715 56.100 -0.293 0.000 1.001 137 R CB 0.139 30.084 30.300 -0.590 0.000 0.896 137 R HN -0.541 7.513 8.270 -0.302 0.035 0.464 138 L N 0.154 121.369 121.223 -0.014 0.000 2.534 138 L HA -0.099 nan 4.340 nan 0.000 0.271 138 L C -0.557 176.314 176.870 0.002 0.000 1.178 138 L CA 0.705 55.565 54.840 0.034 0.000 0.907 138 L CB 0.101 42.261 42.059 0.169 0.000 1.164 138 L HN -0.677 7.398 8.230 0.007 0.159 0.482 139 C N 9.118 128.407 119.300 -0.017 0.000 2.319 139 C HA 0.328 nan 4.460 nan 0.000 0.323 139 C C -1.924 173.057 174.990 -0.015 0.000 1.277 139 C CA -1.002 58.007 59.018 -0.016 0.000 1.517 139 C CB 1.080 28.808 27.740 -0.021 0.000 2.206 139 C HN 0.677 9.252 8.230 -0.030 -0.363 0.486 140 V N 7.385 127.295 119.914 -0.006 0.000 2.547 140 V HA 0.504 nan 4.120 nan 0.000 0.299 140 V C -1.012 175.079 176.094 -0.005 0.000 1.040 140 V CA -2.266 60.031 62.300 -0.005 0.000 0.913 140 V CB 0.669 32.495 31.823 0.005 0.000 0.992 140 V HN 0.532 8.722 8.190 -0.001 0.000 0.449 141 P HA 0.335 nan 4.420 nan 0.000 0.261 141 P C -0.547 176.743 177.300 -0.016 0.000 1.352 141 P CA -0.391 62.703 63.100 -0.010 0.000 0.891 141 P CB 0.721 32.418 31.700 -0.006 0.000 1.383 142 R N -1.222 119.268 120.500 -0.016 0.000 2.096 142 R HA -0.240 nan 4.340 nan 0.000 0.240 142 R C 0.761 177.043 176.300 -0.030 0.000 1.139 142 R CA 2.217 58.305 56.100 -0.019 0.000 0.952 142 R CB -0.231 30.059 30.300 -0.017 0.000 0.854 142 R HN -0.033 8.133 8.270 -0.014 0.096 0.436 143 D N -4.588 115.786 120.400 -0.043 0.000 2.271 143 D HA 0.086 nan 4.640 nan 0.000 0.206 143 D C -0.854 175.397 176.300 -0.082 0.000 0.967 143 D CA 1.505 55.463 54.000 -0.071 0.000 0.867 143 D CB 1.636 42.375 40.800 -0.101 0.000 0.960 143 D HN 0.238 8.479 8.370 -0.039 0.105 0.509 144 M N -6.953 112.610 119.600 -0.062 0.000 3.118 144 M HA 0.183 nan 4.480 nan 0.000 0.276 144 M C -1.912 174.373 176.300 -0.026 0.000 1.099 144 M CA -0.493 54.776 55.300 -0.051 0.000 0.802 144 M CB 3.228 35.780 32.600 -0.080 0.000 1.618 144 M HN -0.786 7.476 8.290 -0.047 0.000 0.535 145 S N -0.744 114.948 115.700 -0.014 0.000 2.596 145 S HA 0.174 nan 4.470 nan 0.000 0.260 145 S C 1.160 175.764 174.600 0.006 0.000 1.336 145 S CA -0.546 57.652 58.200 -0.003 0.000 0.993 145 S CB 1.062 64.263 63.200 0.001 0.000 0.923 145 S HN 0.486 9.166 8.310 -0.014 -0.379 0.567 146 S N 1.515 117.220 115.700 0.009 0.000 2.353 146 S HA -0.382 nan 4.470 nan 0.000 0.222 146 S C 2.194 176.809 174.600 0.025 0.000 1.035 146 S CA 2.910 61.119 58.200 0.016 0.000 1.025 146 S CB -0.567 62.641 63.200 0.013 0.000 0.902 146 S HN 0.577 8.891 8.310 0.007 0.000 0.440 147 Q N 0.354 120.167 119.800 0.022 0.000 2.167 147 Q HA -0.178 nan 4.340 nan 0.000 0.202 147 Q C 2.253 178.276 176.000 0.038 0.000 0.970 147 Q CA 2.288 58.108 55.803 0.027 0.000 0.855 147 Q CB -0.799 27.951 28.738 0.020 0.000 0.911 147 Q HN 0.259 8.539 8.270 0.016 0.000 0.438 148 A N -0.600 122.240 122.820 0.034 0.000 1.933 148 A HA -0.200 nan 4.320 nan 0.000 0.218 148 A C 2.175 179.808 177.584 0.082 0.000 1.175 148 A CA 2.782 54.846 52.037 0.044 0.000 0.628 148 A CB -0.701 18.309 19.000 0.017 0.000 0.814 148 A HN -0.553 7.611 8.150 0.023 0.000 0.444 149 G N -1.887 106.954 108.800 0.069 0.000 2.408 149 G HA2 -0.314 nan 3.960 nan 0.000 0.217 149 G HA3 -0.314 nan 3.960 nan 0.000 0.217 149 G C 1.107 176.093 174.900 0.144 0.000 1.150 149 G CA 1.953 47.121 45.100 0.114 0.000 0.776 149 G HN -0.041 8.185 8.290 0.042 0.089 0.542 150 V N 3.120 123.087 119.914 0.088 0.000 2.343 150 V HA -0.432 nan 4.120 nan 0.000 0.247 150 V C 2.304 178.441 176.094 0.072 0.000 1.051 150 V CA 4.167 66.507 62.300 0.068 0.000 1.036 150 V CB -0.707 31.142 31.823 0.042 0.000 0.654 150 V HN 0.076 8.220 8.190 0.067 0.087 0.451 151 E N -0.248 120.003 120.200 0.084 0.000 2.077 151 E HA -0.327 nan 4.350 nan 0.000 0.193 151 E C 2.423 179.090 176.600 0.110 0.000 0.989 151 E CA 2.863 59.309 56.400 0.077 0.000 0.800 151 E CB -0.413 29.332 29.700 0.076 0.000 0.746 151 E HN -0.319 8.090 8.360 0.082 0.000 0.452 152 F N 0.589 120.544 119.950 0.008 0.000 2.102 152 F HA -0.282 nan 4.527 nan 0.000 0.298 152 F C 1.752 177.561 175.800 0.015 0.000 1.105 152 F CA 3.563 61.572 58.000 0.014 0.000 1.239 152 F CB 0.022 39.033 39.000 0.019 0.000 0.991 152 F HN 0.084 8.556 8.300 0.287 0.000 0.474 153 T N 2.412 116.981 114.554 0.026 0.000 2.746 153 T HA -0.422 nan 4.350 nan 0.000 0.267 153 T C 2.574 177.224 174.700 -0.083 0.000 1.039 153 T CA 5.042 67.104 62.100 -0.063 0.000 1.142 153 T CB -0.598 68.291 68.868 0.036 0.000 0.866 153 T HN 0.324 8.572 8.240 0.191 0.107 0.444 154 S N 1.948 117.628 115.700 -0.033 0.000 2.370 154 S HA -0.372 nan 4.470 nan 0.000 0.226 154 S C 1.613 176.197 174.600 -0.026 0.000 1.033 154 S CA 3.967 62.157 58.200 -0.016 0.000 1.011 154 S CB -0.285 62.912 63.200 -0.005 0.000 0.852 154 S HN 0.086 8.396 8.310 -0.000 0.000 0.457 155 A N 1.687 124.459 122.820 -0.080 0.000 1.902 155 A HA -0.244 nan 4.320 nan 0.000 0.217 155 A C 2.203 179.713 177.584 -0.123 0.000 1.181 155 A CA 3.051 55.032 52.037 -0.094 0.000 0.623 155 A CB -0.848 18.080 19.000 -0.119 0.000 0.818 155 A HN -0.435 7.665 8.150 -0.085 0.000 0.443 156 L N -2.234 118.832 121.223 -0.261 0.000 2.056 156 L HA -0.467 nan 4.340 nan 0.000 0.207 156 L C 2.130 178.915 176.870 -0.141 0.000 1.078 156 L CA 3.168 57.839 54.840 -0.282 0.000 0.749 156 L CB -0.456 41.393 42.059 -0.350 0.000 0.901 156 L HN -0.290 7.732 8.230 -0.346 0.000 0.433 157 D N -0.376 119.979 120.400 -0.074 0.000 2.144 157 D HA -0.307 nan 4.640 nan 0.000 0.199 157 D C 2.465 178.763 176.300 -0.004 0.000 0.984 157 D CA 3.683 57.669 54.000 -0.023 0.000 0.834 157 D CB -0.252 40.547 40.800 -0.002 0.000 0.955 157 D HN 0.035 8.350 8.370 -0.091 0.000 0.465 158 Y N 0.982 121.227 120.300 -0.093 0.000 2.145 158 Y HA -0.429 nan 4.550 nan 0.000 0.286 158 Y C 2.013 177.864 175.900 -0.082 0.000 1.145 158 Y CA 3.830 61.885 58.100 -0.074 0.000 1.148 158 Y CB 0.177 38.592 38.460 -0.074 0.000 0.981 158 Y HN -0.127 8.129 8.280 0.121 0.096 0.507 159 V N -0.398 119.483 119.914 -0.054 0.000 2.358 159 V HA -0.472 nan 4.120 nan 0.000 0.246 159 V C 1.971 177.969 176.094 -0.161 0.000 1.047 159 V CA 4.449 66.645 62.300 -0.172 0.000 1.035 159 V CB -0.770 30.819 31.823 -0.390 0.000 0.658 159 V HN -0.477 7.644 8.190 0.008 0.074 0.452 160 I N 0.038 120.549 120.570 -0.099 0.000 2.226 160 I HA -0.602 nan 4.170 nan 0.000 0.245 160 I C 2.220 178.313 176.117 -0.039 0.000 1.100 160 I CA 4.484 65.787 61.300 0.007 0.000 1.374 160 I CB -0.387 37.635 38.000 0.038 0.000 1.057 160 I HN 0.483 8.625 8.210 -0.114 0.000 0.413 161 N N -1.232 117.407 118.700 -0.102 0.000 2.364 161 N HA -0.224 nan 4.740 nan 0.000 0.183 161 N C 2.312 177.731 175.510 -0.151 0.000 1.022 161 N CA 3.106 56.083 53.050 -0.121 0.000 0.883 161 N CB -0.239 38.157 38.487 -0.151 0.000 0.965 161 N HN 0.116 8.426 8.380 -0.116 0.000 0.438 162 S N 0.184 115.765 115.700 -0.199 0.000 2.522 162 S HA -0.109 nan 4.470 nan 0.000 0.227 162 S C 0.244 174.805 174.600 -0.066 0.000 0.986 162 S CA 2.727 60.825 58.200 -0.170 0.000 0.929 162 S CB -0.280 62.803 63.200 -0.194 0.000 0.769 162 S HN -0.610 7.413 8.310 -0.225 0.152 0.529 163 L N 0.072 121.279 121.223 -0.027 0.000 2.616 163 L HA 0.234 nan 4.340 nan 0.000 0.229 163 L C -0.499 176.380 176.870 0.016 0.000 1.110 163 L CA -0.041 54.812 54.840 0.022 0.000 0.884 163 L CB 1.023 43.124 42.059 0.069 0.000 1.115 163 L HN -0.190 7.841 8.230 -0.037 0.177 0.481 164 C N 0.000 119.296 119.300 -0.006 0.000 2.653 164 C HA 0.000 nan 4.460 nan 0.000 0.325 164 C CA 0.000 59.016 59.018 -0.003 0.000 1.963 164 C CB 0.000 27.745 27.740 0.008 0.000 2.134 164 C HN 0.000 8.103 8.230 -0.027 0.111 0.568