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 1cdl_1_A DATA FIRST_RESID 5 DATA SEQUENCE TEEQIAEFKE AFSLFDKDGD GTITTKELGT VMRSLGQNPT EAELQDMINE DATA SEQUENCE VDADGNGTID FPEFLTMMAR KMKDTDSEEE IREAFRVFDK DGNGYISAAE DATA SEQUENCE LRHVMTNLGE KLTDEEVDEM IREADIDGDG QVNYEEFVQM MT 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.714 174.700 0.023 0.000 1.109 5 T CA 0.000 62.111 62.100 0.018 0.000 1.349 5 T CB 0.000 68.870 68.868 0.003 0.000 0.612 6 E N 0.618 120.833 120.200 0.025 0.000 2.164 6 E HA -0.175 4.175 4.350 0.000 0.000 0.206 6 E C 1.878 178.489 176.600 0.019 0.000 1.032 6 E CA 2.137 58.555 56.400 0.029 0.000 0.832 6 E CB 0.181 29.892 29.700 0.017 0.000 0.742 6 E HN 0.609 nan 8.360 nan 0.000 0.460 7 E N -0.280 119.918 120.200 -0.005 0.000 1.998 7 E HA -0.245 4.105 4.350 0.000 0.000 0.196 7 E C 2.529 179.094 176.600 -0.058 0.000 1.003 7 E CA 1.708 58.093 56.400 -0.026 0.000 0.829 7 E CB -0.875 28.803 29.700 -0.037 0.000 0.777 7 E HN 0.438 nan 8.360 nan 0.000 0.460 8 Q N 1.047 120.780 119.800 -0.111 0.000 2.197 8 Q HA -0.163 4.177 4.340 0.000 0.000 0.207 8 Q C 2.154 178.010 176.000 -0.240 0.000 0.984 8 Q CA 1.796 57.433 55.803 -0.278 0.000 0.869 8 Q CB -0.758 27.801 28.738 -0.299 0.000 0.906 8 Q HN 0.223 nan 8.270 nan 0.000 0.426 9 I N 0.563 121.142 120.570 0.016 0.000 2.142 9 I HA -0.182 3.989 4.170 0.000 0.000 0.240 9 I C 2.766 179.044 176.117 0.269 0.000 1.078 9 I CA 1.547 62.988 61.300 0.235 0.000 1.343 9 I CB -1.446 36.673 38.000 0.199 0.000 1.046 9 I HN 0.504 nan 8.210 nan 0.000 0.405 10 A N -0.227 122.665 122.820 0.120 0.000 2.015 10 A HA -0.206 4.114 4.320 0.000 0.000 0.219 10 A C 2.291 179.941 177.584 0.110 0.000 1.163 10 A CA 1.422 53.511 52.037 0.086 0.000 0.646 10 A CB -0.505 18.513 19.000 0.031 0.000 0.806 10 A HN 0.471 nan 8.150 nan 0.000 0.448 11 E N -0.636 119.604 120.200 0.067 0.000 2.015 11 E HA -0.127 4.223 4.350 0.000 0.000 0.191 11 E C 1.623 178.387 176.600 0.274 0.000 0.991 11 E CA 1.193 57.631 56.400 0.064 0.000 0.802 11 E CB -0.290 29.339 29.700 -0.119 0.000 0.759 11 E HN 0.698 nan 8.360 nan 0.000 0.447 12 F N 0.736 120.855 119.950 0.280 0.000 2.184 12 F HA -0.280 4.248 4.527 0.000 0.000 0.301 12 F C 2.577 178.772 175.800 0.658 0.000 1.076 12 F CA 0.440 58.709 58.000 0.449 0.000 1.295 12 F CB -0.016 39.210 39.000 0.376 0.000 1.026 12 F HN 0.012 nan 8.300 nan 0.000 0.494 13 K N 1.127 121.920 120.400 0.655 0.000 2.025 13 K HA -0.160 4.160 4.320 0.000 0.000 0.207 13 K C 2.315 179.073 176.600 0.264 0.000 1.049 13 K CA 1.672 58.117 56.287 0.263 0.000 0.933 13 K CB -0.652 31.729 32.500 -0.199 0.000 0.714 13 K HN 0.304 nan 8.250 nan 0.000 0.438 14 E N 0.628 120.961 120.200 0.222 0.000 2.118 14 E HA -0.169 4.181 4.350 0.000 0.000 0.195 14 E C 1.981 178.728 176.600 0.245 0.000 0.992 14 E CA 1.784 58.291 56.400 0.179 0.000 0.804 14 E CB -0.785 28.997 29.700 0.136 0.000 0.741 14 E HN 0.482 nan 8.360 nan 0.000 0.458 15 A N -0.365 122.683 122.820 0.381 0.000 1.873 15 A HA 0.105 4.425 4.320 0.000 0.000 0.215 15 A C 2.221 180.069 177.584 0.439 0.000 1.186 15 A CA 1.566 53.878 52.037 0.459 0.000 0.616 15 A CB -0.641 18.768 19.000 0.682 0.000 0.823 15 A HN 0.632 nan 8.150 nan 0.000 0.442 16 F N 1.681 121.731 119.950 0.167 0.000 2.115 16 F HA -0.250 4.277 4.527 0.000 0.000 0.300 16 F C 2.473 178.269 175.800 -0.007 0.000 1.092 16 F CA 2.148 59.974 58.000 -0.290 0.000 1.245 16 F CB -0.248 38.669 39.000 -0.138 0.000 0.995 16 F HN 0.207 nan 8.300 nan 0.000 0.481 17 S N 0.693 116.518 115.700 0.208 0.000 2.442 17 S HA -0.137 4.333 4.470 0.000 0.000 0.236 17 S C 2.049 176.647 174.600 -0.004 0.000 1.007 17 S CA 1.134 59.392 58.200 0.096 0.000 0.965 17 S CB -0.476 62.789 63.200 0.109 0.000 0.773 17 S HN 0.395 nan 8.310 nan 0.000 0.504 18 L N -0.268 120.950 121.223 -0.008 0.000 2.083 18 L HA -0.103 4.238 4.340 0.000 0.000 0.209 18 L C 1.978 178.678 176.870 -0.282 0.000 1.083 18 L CA 1.334 56.081 54.840 -0.155 0.000 0.752 18 L CB -0.438 41.483 42.059 -0.229 0.000 0.899 18 L HN 0.295 nan 8.230 nan 0.000 0.433 19 F N -0.286 119.527 119.950 -0.228 0.000 2.118 19 F HA -0.132 4.396 4.527 0.000 0.000 0.293 19 F C 1.394 177.008 175.800 -0.310 0.000 1.102 19 F CA 0.596 58.421 58.000 -0.292 0.000 1.247 19 F CB -0.329 38.399 39.000 -0.454 0.000 1.017 19 F HN -0.025 nan 8.300 nan 0.000 0.475 20 D N 1.086 121.352 120.400 -0.222 0.000 2.541 20 D HA 0.007 4.648 4.640 0.000 0.000 0.231 20 D C 1.178 177.434 176.300 -0.073 0.000 1.163 20 D CA 0.141 54.028 54.000 -0.188 0.000 1.077 20 D CB 0.124 40.788 40.800 -0.227 0.000 1.110 20 D HN -0.099 nan 8.370 nan 0.000 0.499 21 K N 1.913 122.278 120.400 -0.059 0.000 2.044 21 K HA -0.181 4.139 4.320 0.000 0.000 0.210 21 K C 1.296 177.884 176.600 -0.019 0.000 1.049 21 K CA 1.531 57.794 56.287 -0.040 0.000 0.927 21 K CB -0.396 32.081 32.500 -0.039 0.000 0.713 21 K HN 0.549 nan 8.250 nan 0.000 0.443 22 D N -0.945 119.448 120.400 -0.011 0.000 2.312 22 D HA -0.008 4.632 4.640 0.000 0.000 0.211 22 D C 1.088 177.397 176.300 0.015 0.000 0.964 22 D CA 0.945 54.947 54.000 0.002 0.000 0.877 22 D CB -0.362 40.442 40.800 0.005 0.000 0.924 22 D HN 0.286 nan 8.370 nan 0.000 0.515 23 G N 1.409 110.225 108.800 0.027 0.000 2.176 23 G HA2 -0.304 3.656 3.960 0.000 0.000 0.252 23 G HA3 -0.304 3.656 3.960 0.000 0.000 0.252 23 G C 0.560 175.495 174.900 0.059 0.000 1.024 23 G CA 0.551 45.680 45.100 0.049 0.000 0.755 23 G HN 0.597 nan 8.290 nan 0.000 0.507 24 D N -0.253 120.186 120.400 0.064 0.000 2.340 24 D HA 0.281 4.921 4.640 0.000 0.000 0.220 24 D C 1.757 178.116 176.300 0.098 0.000 1.039 24 D CA 0.705 54.743 54.000 0.063 0.000 0.866 24 D CB -0.478 40.350 40.800 0.048 0.000 0.913 24 D HN 1.560 nan 8.370 nan 0.000 0.523 25 G N 0.392 109.291 108.800 0.164 0.000 2.175 25 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 25 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 25 G C 0.357 175.488 174.900 0.386 0.000 0.982 25 G CA 0.564 45.805 45.100 0.234 0.000 0.641 25 G HN 0.885 nan 8.290 nan 0.000 0.527 26 T N -1.777 112.960 114.554 0.304 0.000 2.923 26 T HA 0.700 5.050 4.350 0.000 0.000 0.311 26 T C -0.473 174.253 174.700 0.043 0.000 1.183 26 T CA -0.813 61.449 62.100 0.270 0.000 1.020 26 T CB 2.261 71.223 68.868 0.155 0.000 1.165 26 T HN 0.617 nan 8.240 nan 0.000 0.482 27 I N 3.631 124.171 120.570 -0.050 0.000 2.297 27 I HA 0.331 4.502 4.170 0.000 0.000 0.291 27 I C 1.266 177.361 176.117 -0.037 0.000 1.033 27 I CA -0.571 60.645 61.300 -0.140 0.000 1.253 27 I CB 1.285 39.116 38.000 -0.282 0.000 1.396 27 I HN 0.928 nan 8.210 nan 0.000 0.476 28 T N 0.261 114.804 114.554 -0.018 0.000 2.824 28 T HA 0.150 4.500 4.350 0.000 0.000 0.277 28 T C 1.452 176.154 174.700 0.003 0.000 0.975 28 T CA -0.103 61.997 62.100 0.001 0.000 0.966 28 T CB 1.089 69.960 68.868 0.005 0.000 1.054 28 T HN 0.690 nan 8.240 nan 0.000 0.533 29 T N -1.741 112.818 114.554 0.008 0.000 2.867 29 T HA -0.088 4.262 4.350 0.000 0.000 0.268 29 T C 1.759 176.468 174.700 0.014 0.000 1.057 29 T CA 1.061 63.168 62.100 0.011 0.000 1.136 29 T CB -0.361 68.513 68.868 0.010 0.000 0.874 29 T HN 0.696 nan 8.240 nan 0.000 0.466 30 K N 1.300 121.706 120.400 0.010 0.000 2.057 30 K HA -0.112 4.208 4.320 0.000 0.000 0.206 30 K C 2.283 178.889 176.600 0.009 0.000 1.050 30 K CA 1.382 57.673 56.287 0.007 0.000 0.935 30 K CB -0.089 32.412 32.500 0.003 0.000 0.715 30 K HN 0.506 nan 8.250 nan 0.000 0.439 31 E N 0.559 120.765 120.200 0.010 0.000 2.150 31 E HA -0.182 4.168 4.350 0.000 0.000 0.193 31 E C 1.969 178.603 176.600 0.056 0.000 0.985 31 E CA 0.653 57.061 56.400 0.014 0.000 0.814 31 E CB -0.026 29.672 29.700 -0.002 0.000 0.752 31 E HN 0.172 nan 8.360 nan 0.000 0.466 32 L N 0.754 122.020 121.223 0.073 0.000 2.027 32 L HA -0.012 4.328 4.340 0.000 0.000 0.206 32 L C 2.235 179.157 176.870 0.085 0.000 1.074 32 L CA 2.092 57.007 54.840 0.124 0.000 0.745 32 L CB -0.873 41.233 42.059 0.078 0.000 0.898 32 L HN 0.080 nan 8.230 nan 0.000 0.433 33 G N -2.228 106.599 108.800 0.044 0.000 2.443 33 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 33 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 33 G C 1.438 176.344 174.900 0.010 0.000 1.131 33 G CA 1.092 46.207 45.100 0.025 0.000 0.775 33 G HN 0.417 nan 8.290 nan 0.000 0.547 34 T N 0.805 115.362 114.554 0.004 0.000 2.668 34 T HA -0.118 4.232 4.350 0.000 0.000 0.262 34 T C 2.632 177.309 174.700 -0.039 0.000 1.045 34 T CA 1.446 63.535 62.100 -0.019 0.000 1.152 34 T CB -0.303 68.550 68.868 -0.025 0.000 0.864 34 T HN 0.060 nan 8.240 nan 0.000 0.419 35 V N 1.568 121.451 119.914 -0.051 0.000 2.332 35 V HA -0.214 3.906 4.120 0.000 0.000 0.248 35 V C 2.511 178.563 176.094 -0.069 0.000 1.055 35 V CA 1.709 63.939 62.300 -0.117 0.000 1.038 35 V CB -0.681 30.995 31.823 -0.245 0.000 0.651 35 V HN 0.465 nan 8.190 nan 0.000 0.450 36 M N -0.755 118.842 119.600 -0.005 0.000 2.065 36 M HA -0.217 4.264 4.480 0.000 0.000 0.259 36 M C 2.535 178.823 176.300 -0.020 0.000 1.069 36 M CA 1.966 57.269 55.300 0.005 0.000 1.110 36 M CB -0.477 32.144 32.600 0.034 0.000 1.328 36 M HN 0.152 nan 8.290 nan 0.000 0.405 37 R N -0.507 119.980 120.500 -0.020 0.000 2.105 37 R HA -0.118 4.222 4.340 0.000 0.000 0.239 37 R C 2.386 178.660 176.300 -0.042 0.000 1.135 37 R CA 1.706 57.789 56.100 -0.027 0.000 0.967 37 R CB -0.254 30.033 30.300 -0.022 0.000 0.861 37 R HN 0.304 nan 8.270 nan 0.000 0.442 38 S N 0.946 116.615 115.700 -0.053 0.000 2.359 38 S HA -0.107 4.363 4.470 0.000 0.000 0.222 38 S C 1.394 175.950 174.600 -0.074 0.000 1.038 38 S CA 1.029 59.191 58.200 -0.064 0.000 1.051 38 S CB -0.130 63.022 63.200 -0.080 0.000 0.944 38 S HN 0.262 nan 8.310 nan 0.000 0.433 39 L N 1.644 122.816 121.223 -0.084 0.000 2.855 39 L HA 0.129 4.469 4.340 0.000 0.000 0.257 39 L C 1.492 178.315 176.870 -0.079 0.000 1.206 39 L CA 0.205 54.986 54.840 -0.097 0.000 1.042 39 L CB -1.223 40.771 42.059 -0.108 0.000 1.321 39 L HN 0.542 nan 8.230 nan 0.000 0.417 40 G N -0.954 107.805 108.800 -0.067 0.000 2.166 40 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 40 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 40 G C 0.354 175.231 174.900 -0.039 0.000 0.986 40 G CA -0.002 45.063 45.100 -0.057 0.000 0.683 40 G HN 0.420 nan 8.290 nan 0.000 0.527 41 Q N -0.558 119.224 119.800 -0.031 0.000 2.205 41 Q HA 0.532 4.872 4.340 0.000 0.000 0.249 41 Q C -0.037 175.955 176.000 -0.013 0.000 0.948 41 Q CA -0.527 55.267 55.803 -0.016 0.000 0.895 41 Q CB 1.426 30.162 28.738 -0.003 0.000 1.249 41 Q HN 0.354 nan 8.270 nan 0.000 0.458 42 N N 1.046 119.742 118.700 -0.007 0.000 2.711 42 N HA 0.272 5.013 4.740 0.000 0.000 0.263 42 N C -2.679 172.830 175.510 -0.001 0.000 1.667 42 N CA -0.853 52.193 53.050 -0.006 0.000 0.785 42 N CB 0.652 39.133 38.487 -0.010 0.000 1.231 42 N HN 0.200 nan 8.380 nan 0.000 0.503 43 P HA 0.174 nan 4.420 nan 0.000 0.275 43 P C -0.175 177.128 177.300 0.005 0.000 1.227 43 P CA -0.304 62.801 63.100 0.007 0.000 0.781 43 P CB 0.887 32.595 31.700 0.014 0.000 0.906 44 T N -1.635 112.922 114.554 0.005 0.000 2.882 44 T HA 0.107 4.457 4.350 0.000 0.000 0.287 44 T C 1.149 175.851 174.700 0.005 0.000 1.014 44 T CA -0.606 61.496 62.100 0.003 0.000 1.049 44 T CB 0.938 69.807 68.868 0.002 0.000 1.001 44 T HN 0.379 nan 8.240 nan 0.000 0.525 45 E N 1.059 121.262 120.200 0.004 0.000 2.086 45 E HA -0.276 4.074 4.350 0.000 0.000 0.200 45 E C 2.315 178.919 176.600 0.005 0.000 1.012 45 E CA 1.934 58.337 56.400 0.005 0.000 0.812 45 E CB -0.801 28.901 29.700 0.003 0.000 0.743 45 E HN 0.838 nan 8.360 nan 0.000 0.453 46 A N 1.286 124.108 122.820 0.004 0.000 1.859 46 A HA -0.279 4.041 4.320 0.000 0.000 0.217 46 A C 2.072 179.658 177.584 0.005 0.000 1.198 46 A CA 2.244 54.283 52.037 0.004 0.000 0.629 46 A CB -0.796 18.206 19.000 0.003 0.000 0.830 46 A HN 0.401 nan 8.150 nan 0.000 0.446 47 E N -0.164 120.039 120.200 0.006 0.000 2.070 47 E HA -0.208 4.142 4.350 0.000 0.000 0.197 47 E C 2.003 178.609 176.600 0.010 0.000 1.004 47 E CA 1.426 57.831 56.400 0.007 0.000 0.805 47 E CB -0.436 29.269 29.700 0.009 0.000 0.744 47 E HN 0.648 nan 8.360 nan 0.000 0.451 48 L N 0.899 122.128 121.223 0.011 0.000 2.042 48 L HA -0.258 4.082 4.340 0.000 0.000 0.210 48 L C 2.719 179.596 176.870 0.010 0.000 1.076 48 L CA 0.996 55.844 54.840 0.014 0.000 0.749 48 L CB -0.500 41.567 42.059 0.014 0.000 0.893 48 L HN 0.158 nan 8.230 nan 0.000 0.432 49 Q N 0.054 119.859 119.800 0.008 0.000 2.020 49 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 49 Q C 1.969 177.971 176.000 0.004 0.000 0.982 49 Q CA 1.585 57.392 55.803 0.006 0.000 0.838 49 Q CB -0.462 28.279 28.738 0.005 0.000 0.899 49 Q HN 0.504 nan 8.270 nan 0.000 0.423 50 D N 0.072 120.474 120.400 0.004 0.000 2.158 50 D HA -0.166 4.474 4.640 0.000 0.000 0.197 50 D C 1.980 178.280 176.300 0.001 0.000 0.995 50 D CA 1.095 55.096 54.000 0.002 0.000 0.846 50 D CB -0.177 40.625 40.800 0.002 0.000 0.941 50 D HN 0.247 nan 8.370 nan 0.000 0.456 51 M N -0.286 119.316 119.600 0.004 0.000 2.086 51 M HA -0.131 4.349 4.480 0.000 0.000 0.261 51 M C 2.173 178.472 176.300 -0.001 0.000 1.067 51 M CA 0.945 56.247 55.300 0.003 0.000 1.116 51 M CB -0.088 32.518 32.600 0.011 0.000 1.348 51 M HN -0.059 nan 8.290 nan 0.000 0.407 52 I N 0.721 121.292 120.570 0.002 0.000 2.493 52 I HA -0.261 3.909 4.170 0.000 0.000 0.254 52 I C 1.774 177.891 176.117 0.001 0.000 1.160 52 I CA 1.230 62.531 61.300 0.001 0.000 1.445 52 I CB -0.360 37.643 38.000 0.005 0.000 1.086 52 I HN 0.289 nan 8.210 nan 0.000 0.433 53 N N 0.091 118.790 118.700 -0.000 0.000 2.270 53 N HA -0.160 4.580 4.740 0.000 0.000 0.181 53 N C 1.780 177.286 175.510 -0.007 0.000 1.016 53 N CA 0.718 53.767 53.050 -0.002 0.000 0.870 53 N CB -0.265 38.222 38.487 -0.001 0.000 0.979 53 N HN 0.267 nan 8.380 nan 0.000 0.431 54 E N 0.065 120.259 120.200 -0.009 0.000 2.219 54 E HA -0.118 4.232 4.350 0.000 0.000 0.198 54 E C 1.364 177.950 176.600 -0.023 0.000 0.998 54 E CA 0.898 57.288 56.400 -0.016 0.000 0.818 54 E CB 0.176 29.865 29.700 -0.018 0.000 0.741 54 E HN 0.358 nan 8.360 nan 0.000 0.477 55 V N -2.619 117.282 119.914 -0.021 0.000 3.346 55 V HA 0.230 4.350 4.120 0.000 0.000 0.309 55 V C 0.061 176.148 176.094 -0.012 0.000 1.457 55 V CA -0.257 62.027 62.300 -0.027 0.000 1.069 55 V CB 0.534 32.333 31.823 -0.039 0.000 0.944 55 V HN -0.080 nan 8.190 nan 0.000 0.449 56 D N 1.779 122.176 120.400 -0.004 0.000 2.435 56 D HA 0.587 5.227 4.640 0.000 0.000 0.230 56 D C 1.305 177.604 176.300 -0.002 0.000 1.215 56 D CA 0.726 54.728 54.000 0.004 0.000 0.947 56 D CB 1.374 42.179 40.800 0.008 0.000 1.048 56 D HN 0.345 nan 8.370 nan 0.000 0.512 57 A N 3.802 126.619 122.820 -0.006 0.000 1.873 57 A HA -0.162 4.158 4.320 0.000 0.000 0.215 57 A C 1.615 179.197 177.584 -0.004 0.000 1.186 57 A CA 1.416 53.447 52.037 -0.010 0.000 0.616 57 A CB -0.265 18.725 19.000 -0.017 0.000 0.823 57 A HN 0.628 nan 8.150 nan 0.000 0.442 58 D N -0.972 119.429 120.400 0.001 0.000 2.324 58 D HA 0.215 4.855 4.640 0.000 0.000 0.235 58 D C 1.159 177.463 176.300 0.006 0.000 1.095 58 D CA 0.686 54.688 54.000 0.004 0.000 0.871 58 D CB -1.145 39.660 40.800 0.008 0.000 0.906 58 D HN 0.655 nan 8.370 nan 0.000 0.522 59 G N 2.195 110.998 108.800 0.005 0.000 2.256 59 G HA2 -0.448 3.512 3.960 0.000 0.000 0.279 59 G HA3 -0.448 3.512 3.960 0.000 0.000 0.279 59 G C 0.909 175.814 174.900 0.009 0.000 0.998 59 G CA 0.753 45.857 45.100 0.006 0.000 0.720 59 G HN 0.631 nan 8.290 nan 0.000 0.521 60 N N 0.575 119.283 118.700 0.013 0.000 2.501 60 N HA 0.204 4.944 4.740 0.000 0.000 0.195 60 N C 1.793 177.314 175.510 0.018 0.000 1.213 60 N CA 1.133 54.193 53.050 0.016 0.000 0.864 60 N CB -0.459 38.041 38.487 0.021 0.000 0.999 60 N HN 1.476 nan 8.380 nan 0.000 0.454 61 G N -0.207 108.602 108.800 0.015 0.000 2.328 61 G HA2 -0.341 3.619 3.960 0.000 0.000 0.256 61 G HA3 -0.341 3.619 3.960 0.000 0.000 0.256 61 G C 0.282 175.193 174.900 0.019 0.000 1.014 61 G CA 1.107 46.216 45.100 0.015 0.000 0.620 61 G HN 0.863 nan 8.290 nan 0.000 0.530 62 T N -1.750 112.820 114.554 0.027 0.000 2.940 62 T HA 0.729 5.080 4.350 0.000 0.000 0.288 62 T C -0.123 174.607 174.700 0.050 0.000 1.045 62 T CA -0.275 61.846 62.100 0.035 0.000 1.018 62 T CB 2.638 71.533 68.868 0.045 0.000 1.151 62 T HN 1.334 nan 8.240 nan 0.000 0.529 63 I N 1.505 122.114 120.570 0.065 0.000 2.362 63 I HA 0.552 4.723 4.170 0.000 0.000 0.289 63 I C -1.138 175.107 176.117 0.213 0.000 0.994 63 I CA -0.744 60.619 61.300 0.104 0.000 1.158 63 I CB 1.066 39.116 38.000 0.083 0.000 1.315 63 I HN 0.880 nan 8.210 nan 0.000 0.451 64 D N 5.225 125.753 120.400 0.212 0.000 2.478 64 D HA 0.186 4.826 4.640 0.000 0.000 0.263 64 D C 0.774 177.203 176.300 0.215 0.000 1.153 64 D CA -0.579 53.579 54.000 0.265 0.000 1.038 64 D CB 0.652 41.526 40.800 0.123 0.000 1.120 64 D HN 0.554 nan 8.370 nan 0.000 0.564 65 F N 0.662 120.377 119.950 -0.393 0.000 2.065 65 F HA -0.092 4.435 4.527 0.000 0.000 0.298 65 F C -0.717 174.986 175.800 -0.162 0.000 1.112 65 F CA 1.390 58.941 58.000 -0.747 0.000 1.212 65 F CB -0.737 37.701 39.000 -0.937 0.000 0.975 65 F HN 0.294 nan 8.300 nan 0.000 0.476 66 P HA -0.167 nan 4.420 nan 0.000 0.225 66 P C 0.805 177.979 177.300 -0.210 0.000 1.148 66 P CA 1.638 64.556 63.100 -0.303 0.000 0.779 66 P CB -0.149 31.485 31.700 -0.108 0.000 0.780 67 E N -1.384 118.758 120.200 -0.097 0.000 2.112 67 E HA -0.088 4.262 4.350 0.000 0.000 0.190 67 E C 1.784 178.352 176.600 -0.053 0.000 0.979 67 E CA 0.468 56.839 56.400 -0.048 0.000 0.814 67 E CB -0.421 29.292 29.700 0.021 0.000 0.762 67 E HN 0.165 nan 8.360 nan 0.000 0.460 68 F N 1.493 121.329 119.950 -0.190 0.000 2.060 68 F HA -0.140 4.387 4.527 0.000 0.000 0.295 68 F C 2.050 177.622 175.800 -0.381 0.000 1.120 68 F CA 1.083 58.967 58.000 -0.193 0.000 1.205 68 F CB -0.271 38.774 39.000 0.075 0.000 0.986 68 F HN -0.047 nan 8.300 nan 0.000 0.470 69 L N -0.151 120.790 121.223 -0.470 0.000 2.081 69 L HA -0.282 4.058 4.340 0.000 0.000 0.212 69 L C 2.138 178.726 176.870 -0.470 0.000 1.080 69 L CA 2.251 56.725 54.840 -0.610 0.000 0.754 69 L CB -0.852 40.782 42.059 -0.708 0.000 0.893 69 L HN 0.278 nan 8.230 nan 0.000 0.433 70 T N -0.419 113.929 114.554 -0.343 0.000 2.746 70 T HA -0.274 4.077 4.350 0.000 0.000 0.267 70 T C 1.742 176.278 174.700 -0.273 0.000 1.039 70 T CA 1.764 63.719 62.100 -0.242 0.000 1.142 70 T CB -0.151 68.617 68.868 -0.166 0.000 0.866 70 T HN 0.361 nan 8.240 nan 0.000 0.444 71 M N 0.557 119.956 119.600 -0.336 0.000 2.059 71 M HA -0.092 4.388 4.480 0.000 0.000 0.259 71 M C 1.958 177.991 176.300 -0.445 0.000 1.072 71 M CA 1.645 56.738 55.300 -0.344 0.000 1.117 71 M CB -0.198 32.173 32.600 -0.381 0.000 1.320 71 M HN 0.090 nan 8.290 nan 0.000 0.408 72 M N 0.266 119.421 119.600 -0.741 0.000 2.337 72 M HA -0.119 4.362 4.480 0.000 0.000 0.261 72 M C 2.088 177.966 176.300 -0.702 0.000 1.067 72 M CA 1.629 56.350 55.300 -0.965 0.000 1.074 72 M CB -1.766 29.762 32.600 -1.786 0.000 1.395 72 M HN 0.517 nan 8.290 nan 0.000 0.431 73 A N -0.938 121.614 122.820 -0.446 0.000 2.220 73 A HA 0.089 4.409 4.320 0.000 0.000 0.211 73 A C 1.227 178.765 177.584 -0.077 0.000 1.176 73 A CA -0.193 51.765 52.037 -0.132 0.000 0.834 73 A CB -0.084 18.877 19.000 -0.065 0.000 0.868 73 A HN 0.300 nan 8.150 nan 0.000 0.488 74 R N 0.436 120.862 120.500 -0.123 0.000 2.638 74 R HA 0.026 4.366 4.340 0.000 0.000 0.268 74 R C -0.270 176.006 176.300 -0.039 0.000 1.006 74 R CA 0.096 56.150 56.100 -0.078 0.000 1.088 74 R CB 0.307 30.552 30.300 -0.092 0.000 0.950 74 R HN 0.060 nan 8.270 nan 0.000 0.419 75 K N 3.107 123.493 120.400 -0.023 0.000 2.315 75 K HA 0.018 4.338 4.320 0.000 0.000 0.291 75 K C -0.303 176.293 176.600 -0.006 0.000 1.074 75 K CA 0.062 56.345 56.287 -0.007 0.000 0.936 75 K CB 0.263 32.760 32.500 -0.004 0.000 1.049 75 K HN 0.255 nan 8.250 nan 0.000 0.471 76 M N 4.070 123.671 119.600 0.002 0.000 2.162 76 M HA 0.240 4.720 4.480 0.000 0.000 0.356 76 M C -0.286 176.021 176.300 0.011 0.000 1.303 76 M CA 0.218 55.521 55.300 0.006 0.000 1.116 76 M CB 0.357 32.968 32.600 0.017 0.000 1.632 76 M HN 0.512 nan 8.290 nan 0.000 0.469 77 K N 3.639 124.044 120.400 0.009 0.000 2.436 77 K HA 0.074 4.394 4.320 0.000 0.000 0.275 77 K C 0.792 177.402 176.600 0.017 0.000 0.999 77 K CA 0.383 56.676 56.287 0.011 0.000 0.980 77 K CB -0.615 nan 32.500 nan 0.000 0.919 77 K HN 0.881 nan 8.250 nan 0.000 0.484 78 D N 1.380 121.789 120.400 0.016 0.000 2.127 78 D HA -0.281 4.359 4.640 0.000 0.000 0.190 78 D C 1.579 177.895 176.300 0.026 0.000 1.000 78 D CA 2.674 56.685 54.000 0.020 0.000 0.839 78 D CB -1.205 39.604 40.800 0.015 0.000 0.955 78 D HN 0.707 nan 8.370 nan 0.000 0.446 79 T N -1.433 113.134 114.554 0.022 0.000 2.849 79 T HA -0.175 4.176 4.350 0.000 0.000 0.270 79 T C 1.445 176.163 174.700 0.030 0.000 1.066 79 T CA 1.709 63.824 62.100 0.024 0.000 1.130 79 T CB -0.246 68.632 68.868 0.016 0.000 0.864 79 T HN -0.001 nan 8.240 nan 0.000 0.481 80 D N 1.041 121.458 120.400 0.028 0.000 2.137 80 D HA 0.073 4.713 4.640 0.000 0.000 0.202 80 D C 2.551 178.879 176.300 0.047 0.000 0.970 80 D CA 0.930 54.949 54.000 0.032 0.000 0.837 80 D CB -0.501 40.312 40.800 0.022 0.000 0.981 80 D HN 0.352 nan 8.370 nan 0.000 0.475 81 S N 0.481 116.209 115.700 0.046 0.000 2.359 81 S HA -0.182 4.288 4.470 0.000 0.000 0.224 81 S C 1.761 176.411 174.600 0.084 0.000 1.035 81 S CA 0.996 59.231 58.200 0.060 0.000 1.018 81 S CB -0.167 63.061 63.200 0.048 0.000 0.876 81 S HN 0.280 nan 8.310 nan 0.000 0.448 82 E N 1.101 121.348 120.200 0.078 0.000 2.049 82 E HA -0.246 4.105 4.350 0.000 0.000 0.198 82 E C 2.097 178.776 176.600 0.132 0.000 1.007 82 E CA 1.601 58.066 56.400 0.108 0.000 0.809 82 E CB -0.238 29.512 29.700 0.083 0.000 0.749 82 E HN 0.431 nan 8.360 nan 0.000 0.450 83 E N 0.994 121.248 120.200 0.091 0.000 2.085 83 E HA -0.218 4.132 4.350 0.000 0.000 0.194 83 E C 1.975 178.643 176.600 0.113 0.000 0.994 83 E CA 1.911 58.361 56.400 0.082 0.000 0.801 83 E CB -0.287 29.445 29.700 0.053 0.000 0.743 83 E HN 0.393 nan 8.360 nan 0.000 0.453 84 E N -0.311 119.957 120.200 0.114 0.000 2.085 84 E HA -0.190 4.160 4.350 0.000 0.000 0.194 84 E C 1.900 178.621 176.600 0.203 0.000 0.994 84 E CA 1.534 58.014 56.400 0.133 0.000 0.801 84 E CB -0.128 29.637 29.700 0.108 0.000 0.743 84 E HN 0.306 nan 8.360 nan 0.000 0.453 85 I N 0.950 121.659 120.570 0.231 0.000 2.315 85 I HA -0.194 3.976 4.170 0.000 0.000 0.248 85 I C 2.514 178.915 176.117 0.473 0.000 1.117 85 I CA 1.170 62.679 61.300 0.347 0.000 1.404 85 I CB -1.043 37.120 38.000 0.272 0.000 1.071 85 I HN 0.196 nan 8.210 nan 0.000 0.419 86 R N 0.616 121.342 120.500 0.378 0.000 2.081 86 R HA -0.157 4.183 4.340 0.000 0.000 0.235 86 R C 2.123 178.579 176.300 0.260 0.000 1.131 86 R CA 1.088 57.363 56.100 0.293 0.000 0.960 86 R CB -0.108 30.220 30.300 0.046 0.000 0.856 86 R HN 0.374 nan 8.270 nan 0.000 0.436 87 E N 0.393 120.717 120.200 0.206 0.000 2.110 87 E HA -0.146 4.204 4.350 0.000 0.000 0.193 87 E C 1.918 178.646 176.600 0.214 0.000 0.988 87 E CA 1.220 57.720 56.400 0.167 0.000 0.804 87 E CB -0.151 29.624 29.700 0.125 0.000 0.745 87 E HN 0.328 nan 8.360 nan 0.000 0.458 88 A N 0.822 123.830 122.820 0.314 0.000 1.898 88 A HA -0.159 4.161 4.320 0.000 0.000 0.216 88 A C 2.082 179.914 177.584 0.413 0.000 1.181 88 A CA 1.117 53.400 52.037 0.410 0.000 0.620 88 A CB -0.835 18.512 19.000 0.578 0.000 0.819 88 A HN 0.274 nan 8.150 nan 0.000 0.442 89 F N 0.879 120.885 119.950 0.093 0.000 2.126 89 F HA -0.194 4.333 4.527 0.000 0.000 0.299 89 F C 2.265 178.011 175.800 -0.090 0.000 1.096 89 F CA 1.953 59.708 58.000 -0.409 0.000 1.255 89 F CB -0.189 38.685 39.000 -0.210 0.000 0.997 89 F HN 0.122 nan 8.300 nan 0.000 0.479 90 R N -0.509 120.083 120.500 0.153 0.000 2.293 90 R HA -0.089 4.251 4.340 0.000 0.000 0.219 90 R C 1.962 178.240 176.300 -0.038 0.000 1.091 90 R CA 1.005 57.131 56.100 0.042 0.000 1.004 90 R CB -0.384 29.970 30.300 0.090 0.000 0.865 90 R HN 0.276 nan 8.270 nan 0.000 0.469 91 V N -0.338 119.559 119.914 -0.029 0.000 2.535 91 V HA -0.112 4.008 4.120 0.000 0.000 0.246 91 V C 1.533 177.493 176.094 -0.223 0.000 1.045 91 V CA 1.390 63.615 62.300 -0.124 0.000 1.058 91 V CB -0.288 31.440 31.823 -0.159 0.000 0.689 91 V HN 0.134 nan 8.190 nan 0.000 0.461 92 F N 0.379 120.188 119.950 -0.235 0.000 2.053 92 F HA -0.033 4.494 4.527 0.000 0.000 0.292 92 F C 1.499 177.107 175.800 -0.320 0.000 1.125 92 F CA 1.408 59.247 58.000 -0.268 0.000 1.193 92 F CB -0.301 38.464 39.000 -0.392 0.000 0.996 92 F HN 0.088 nan 8.300 nan 0.000 0.470 93 D N 1.237 121.432 120.400 -0.343 0.000 2.542 93 D HA -0.043 4.598 4.640 0.000 0.000 0.242 93 D C 1.285 177.504 176.300 -0.135 0.000 1.207 93 D CA 0.124 53.936 54.000 -0.314 0.000 1.172 93 D CB -0.095 40.390 40.800 -0.525 0.000 1.126 93 D HN 0.398 nan 8.370 nan 0.000 0.500 94 K N 1.335 121.688 120.400 -0.079 0.000 2.057 94 K HA -0.210 4.110 4.320 0.000 0.000 0.207 94 K C 1.048 177.628 176.600 -0.034 0.000 1.049 94 K CA 1.482 57.734 56.287 -0.058 0.000 0.931 94 K CB -0.150 32.312 32.500 -0.064 0.000 0.714 94 K HN 0.177 nan 8.250 nan 0.000 0.440 95 D N 0.203 120.595 120.400 -0.013 0.000 2.371 95 D HA 0.008 4.648 4.640 0.000 0.000 0.221 95 D C 1.100 177.411 176.300 0.018 0.000 0.986 95 D CA 0.768 54.772 54.000 0.008 0.000 0.899 95 D CB -0.290 40.527 40.800 0.027 0.000 0.902 95 D HN 0.494 nan 8.370 nan 0.000 0.530 96 G N 1.525 110.332 108.800 0.012 0.000 2.273 96 G HA2 -0.354 3.606 3.960 0.000 0.000 0.280 96 G HA3 -0.354 3.606 3.960 0.000 0.000 0.280 96 G C 0.570 175.510 174.900 0.067 0.000 1.047 96 G CA 0.504 45.623 45.100 0.032 0.000 0.869 96 G HN 0.629 nan 8.290 nan 0.000 0.502 97 N N -0.005 118.756 118.700 0.102 0.000 2.268 97 N HA 0.333 5.074 4.740 0.000 0.000 0.204 97 N C 1.575 177.226 175.510 0.234 0.000 1.124 97 N CA 0.583 53.733 53.050 0.166 0.000 0.838 97 N CB -0.098 38.499 38.487 0.183 0.000 0.994 97 N HN 1.529 nan 8.380 nan 0.000 0.489 98 G N -0.446 108.451 108.800 0.163 0.000 2.155 98 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 98 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 98 G C -0.744 174.103 174.900 -0.089 0.000 0.983 98 G CA 0.688 45.833 45.100 0.075 0.000 0.676 98 G HN 0.495 nan 8.290 nan 0.000 0.528 99 Y N -1.135 119.332 120.300 0.278 0.000 2.470 99 Y HA 0.602 5.153 4.550 0.000 0.000 0.341 99 Y C 0.367 176.307 175.900 0.067 0.000 1.021 99 Y CA -1.197 57.042 58.100 0.231 0.000 1.025 99 Y CB 1.501 40.042 38.460 0.134 0.000 1.266 99 Y HN 0.066 nan 8.280 nan 0.000 0.448 100 I N 3.695 124.359 120.570 0.157 0.000 2.297 100 I HA 0.242 4.412 4.170 0.000 0.000 0.291 100 I C 0.344 176.513 176.117 0.087 0.000 1.033 100 I CA -0.280 61.017 61.300 -0.004 0.000 1.253 100 I CB 0.736 38.664 38.000 -0.120 0.000 1.396 100 I HN 0.704 nan 8.210 nan 0.000 0.476 101 S N 5.101 120.847 115.700 0.077 0.000 2.652 101 S HA 0.449 4.919 4.470 0.000 0.000 0.267 101 S C 1.203 175.837 174.600 0.057 0.000 1.201 101 S CA -0.089 58.153 58.200 0.070 0.000 0.996 101 S CB 1.475 64.710 63.200 0.059 0.000 1.054 101 S HN 0.640 nan 8.310 nan 0.000 0.561 102 A N -0.012 122.831 122.820 0.038 0.000 2.067 102 A HA 0.400 4.721 4.320 0.000 0.000 0.217 102 A C 2.242 179.824 177.584 -0.003 0.000 1.156 102 A CA 1.077 53.128 52.037 0.023 0.000 0.683 102 A CB -1.494 17.512 19.000 0.011 0.000 0.808 102 A HN 1.174 nan 8.150 nan 0.000 0.455 103 A N 0.384 123.202 122.820 -0.004 0.000 1.873 103 A HA -0.149 4.171 4.320 0.000 0.000 0.215 103 A C 1.900 179.468 177.584 -0.027 0.000 1.186 103 A CA 1.572 53.578 52.037 -0.053 0.000 0.616 103 A CB -0.480 18.529 19.000 0.015 0.000 0.823 103 A HN 0.597 nan 8.150 nan 0.000 0.442 104 E N -0.705 119.550 120.200 0.091 0.000 2.072 104 E HA -0.166 4.184 4.350 0.000 0.000 0.191 104 E C 1.921 178.607 176.600 0.144 0.000 0.985 104 E CA 1.139 57.632 56.400 0.153 0.000 0.801 104 E CB -0.261 29.497 29.700 0.098 0.000 0.750 104 E HN 0.456 nan 8.360 nan 0.000 0.452 105 L N 1.425 122.726 121.223 0.130 0.000 2.131 105 L HA -0.142 4.198 4.340 0.000 0.000 0.210 105 L C 2.320 179.252 176.870 0.104 0.000 1.092 105 L CA 1.633 56.582 54.840 0.183 0.000 0.759 105 L CB -0.287 41.858 42.059 0.145 0.000 0.903 105 L HN -0.071 nan 8.230 nan 0.000 0.435 106 R N -1.887 118.616 120.500 0.005 0.000 2.075 106 R HA -0.164 4.176 4.340 0.000 0.000 0.232 106 R C 2.373 178.633 176.300 -0.067 0.000 1.126 106 R CA 1.298 57.358 56.100 -0.066 0.000 0.963 106 R CB -0.268 29.932 30.300 -0.167 0.000 0.858 106 R HN 0.489 nan 8.270 nan 0.000 0.435 107 H N -0.189 118.888 119.070 0.010 0.000 2.290 107 H HA -0.116 4.440 4.556 0.000 0.000 0.298 107 H C 2.246 177.551 175.328 -0.038 0.000 1.087 107 H CA 1.886 57.925 56.048 -0.016 0.000 1.291 107 H CB -0.460 29.288 29.762 -0.024 0.000 1.369 107 H HN 0.057 nan 8.280 nan 0.000 0.492 108 V N 1.419 121.385 119.914 0.087 0.000 2.233 108 V HA -0.309 3.811 4.120 0.000 0.000 0.247 108 V C 2.763 178.842 176.094 -0.026 0.000 1.050 108 V CA 1.856 64.125 62.300 -0.052 0.000 1.010 108 V CB -0.532 31.177 31.823 -0.190 0.000 0.637 108 V HN 0.291 nan 8.190 nan 0.000 0.444 109 M N -0.090 119.534 119.600 0.039 0.000 2.106 109 M HA -0.184 4.296 4.480 0.000 0.000 0.259 109 M C 2.224 178.529 176.300 0.009 0.000 1.068 109 M CA 2.252 57.576 55.300 0.041 0.000 1.100 109 M CB -1.952 30.688 32.600 0.066 0.000 1.351 109 M HN 0.447 nan 8.290 nan 0.000 0.404 110 T N 0.812 115.372 114.554 0.009 0.000 2.812 110 T HA -0.062 4.288 4.350 0.000 0.000 0.264 110 T C 1.696 176.391 174.700 -0.008 0.000 1.042 110 T CA 1.163 63.264 62.100 0.003 0.000 1.140 110 T CB -0.224 68.650 68.868 0.010 0.000 0.870 110 T HN 0.311 nan 8.240 nan 0.000 0.445 111 N N 1.335 120.029 118.700 -0.009 0.000 2.188 111 N HA 0.002 4.742 4.740 0.000 0.000 0.184 111 N C 1.461 176.930 175.510 -0.069 0.000 1.018 111 N CA 0.562 53.591 53.050 -0.035 0.000 0.858 111 N CB -0.408 38.052 38.487 -0.045 0.000 0.989 111 N HN 0.176 nan 8.380 nan 0.000 0.426 112 L N 0.196 121.370 121.223 -0.081 0.000 2.549 112 L HA 0.027 4.367 4.340 0.000 0.000 0.229 112 L C 1.569 178.380 176.870 -0.099 0.000 1.158 112 L CA 1.104 55.874 54.840 -0.117 0.000 0.842 112 L CB -1.409 40.586 42.059 -0.107 0.000 0.952 112 L HN 0.385 nan 8.230 nan 0.000 0.452 113 G N -1.387 107.375 108.800 -0.063 0.000 2.241 113 G HA2 -0.248 3.713 3.960 0.000 0.000 0.244 113 G HA3 -0.248 3.713 3.960 0.000 0.000 0.244 113 G C 0.518 175.399 174.900 -0.031 0.000 0.998 113 G CA 0.034 45.105 45.100 -0.049 0.000 0.621 113 G HN 0.312 nan 8.290 nan 0.000 0.519 114 E N 1.719 121.904 120.200 -0.025 0.000 2.415 114 E HA 0.500 4.851 4.350 0.000 0.000 0.263 114 E C 0.618 177.217 176.600 -0.001 0.000 0.995 114 E CA 0.868 57.265 56.400 -0.005 0.000 0.915 114 E CB 0.791 30.498 29.700 0.011 0.000 0.951 114 E HN 0.845 nan 8.360 nan 0.000 0.449 115 K N 4.254 124.655 120.400 0.001 0.000 2.316 115 K HA 0.526 4.846 4.320 0.000 0.000 0.267 115 K C -0.603 176.000 176.600 0.005 0.000 1.025 115 K CA -0.484 55.803 56.287 0.001 0.000 0.896 115 K CB 0.195 nan 32.500 nan 0.000 1.124 115 K HN 0.341 nan 8.250 nan 0.000 0.451 116 L N 0.375 121.600 121.223 0.004 0.000 2.359 116 L HA 0.669 5.009 4.340 0.000 0.000 0.256 116 L C 0.733 177.603 176.870 0.000 0.000 1.026 116 L CA -0.914 53.929 54.840 0.006 0.000 0.828 116 L CB 2.366 44.433 42.059 0.013 0.000 1.406 116 L HN 0.688 nan 8.230 nan 0.000 0.413 117 T N -4.565 109.989 114.554 0.000 0.000 2.902 117 T HA 0.269 4.619 4.350 0.000 0.000 0.280 117 T C 0.386 175.082 174.700 -0.005 0.000 0.992 117 T CA -0.625 61.473 62.100 -0.004 0.000 1.015 117 T CB 1.038 69.905 68.868 -0.002 0.000 1.044 117 T HN 0.518 nan 8.240 nan 0.000 0.520 118 D N 0.622 121.016 120.400 -0.010 0.000 2.221 118 D HA -0.071 4.569 4.640 0.000 0.000 0.204 118 D C 1.786 178.083 176.300 -0.006 0.000 0.982 118 D CA 1.172 55.164 54.000 -0.013 0.000 0.857 118 D CB -0.018 40.772 40.800 -0.017 0.000 0.934 118 D HN 0.702 nan 8.370 nan 0.000 0.475 119 E N 0.712 120.910 120.200 -0.003 0.000 2.072 119 E HA -0.082 4.268 4.350 0.000 0.000 0.190 119 E C 1.988 178.590 176.600 0.003 0.000 0.982 119 E CA 0.657 57.057 56.400 -0.000 0.000 0.803 119 E CB -0.131 29.569 29.700 -0.000 0.000 0.755 119 E HN 0.386 nan 8.360 nan 0.000 0.453 120 E N 0.251 120.453 120.200 0.004 0.000 2.047 120 E HA -0.134 4.217 4.350 0.000 0.000 0.191 120 E C 2.104 178.711 176.600 0.013 0.000 0.987 120 E CA 1.208 57.613 56.400 0.008 0.000 0.799 120 E CB -0.022 29.684 29.700 0.009 0.000 0.752 120 E HN 0.044 nan 8.360 nan 0.000 0.449 121 V N 2.094 122.015 119.914 0.012 0.000 2.255 121 V HA -0.279 3.841 4.120 0.000 0.000 0.247 121 V C 1.735 177.840 176.094 0.018 0.000 1.051 121 V CA 2.097 64.408 62.300 0.019 0.000 1.018 121 V CB -0.533 31.296 31.823 0.010 0.000 0.641 121 V HN 0.199 nan 8.190 nan 0.000 0.445 122 D N -0.469 119.937 120.400 0.011 0.000 2.190 122 D HA -0.203 4.437 4.640 0.000 0.000 0.200 122 D C 2.175 178.483 176.300 0.013 0.000 0.992 122 D CA 1.518 55.524 54.000 0.011 0.000 0.854 122 D CB -0.182 40.621 40.800 0.006 0.000 0.936 122 D HN 0.651 nan 8.370 nan 0.000 0.462 123 E N -0.044 120.162 120.200 0.011 0.000 2.047 123 E HA -0.143 4.207 4.350 0.000 0.000 0.191 123 E C 2.115 178.722 176.600 0.012 0.000 0.987 123 E CA 0.625 57.031 56.400 0.010 0.000 0.799 123 E CB -0.023 29.682 29.700 0.008 0.000 0.752 123 E HN 0.206 nan 8.360 nan 0.000 0.449 124 M N 0.475 120.085 119.600 0.017 0.000 2.108 124 M HA -0.194 4.286 4.480 0.000 0.000 0.261 124 M C 2.317 178.629 176.300 0.020 0.000 1.066 124 M CA 1.092 56.403 55.300 0.018 0.000 1.107 124 M CB -0.235 32.384 32.600 0.031 0.000 1.356 124 M HN 0.248 nan 8.290 nan 0.000 0.406 125 I N -0.295 120.292 120.570 0.027 0.000 2.179 125 I HA -0.274 3.896 4.170 0.000 0.000 0.242 125 I C 2.468 178.602 176.117 0.028 0.000 1.088 125 I CA 1.480 62.800 61.300 0.034 0.000 1.357 125 I CB -1.107 36.915 38.000 0.037 0.000 1.051 125 I HN 0.355 nan 8.210 nan 0.000 0.409 126 R N 1.033 121.546 120.500 0.020 0.000 2.094 126 R HA -0.230 4.110 4.340 0.000 0.000 0.239 126 R C 2.498 178.805 176.300 0.012 0.000 1.137 126 R CA 2.592 58.701 56.100 0.016 0.000 0.943 126 R CB -0.330 29.977 30.300 0.011 0.000 0.850 126 R HN 0.464 nan 8.270 nan 0.000 0.433 127 E N -0.066 120.138 120.200 0.007 0.000 2.110 127 E HA -0.122 4.229 4.350 0.000 0.000 0.193 127 E C 1.739 178.337 176.600 -0.003 0.000 0.988 127 E CA 1.428 57.828 56.400 -0.001 0.000 0.804 127 E CB -0.677 29.020 29.700 -0.005 0.000 0.745 127 E HN 0.663 nan 8.360 nan 0.000 0.458 128 A N 0.597 123.417 122.820 0.001 0.000 2.123 128 A HA 0.136 4.456 4.320 0.000 0.000 0.214 128 A C 1.373 178.969 177.584 0.020 0.000 1.152 128 A CA 0.906 52.942 52.037 -0.000 0.000 0.728 128 A CB -0.041 18.960 19.000 0.000 0.000 0.814 128 A HN 0.328 nan 8.150 nan 0.000 0.464 129 D N 0.128 120.545 120.400 0.029 0.000 2.551 129 D HA 0.267 4.907 4.640 0.000 0.000 0.223 129 D C 0.755 177.074 176.300 0.030 0.000 1.144 129 D CA -0.247 53.778 54.000 0.041 0.000 1.025 129 D CB -0.219 40.608 40.800 0.044 0.000 1.085 129 D HN 0.122 nan 8.370 nan 0.000 0.506 130 I N 1.834 122.420 120.570 0.027 0.000 2.226 130 I HA -0.178 3.992 4.170 0.000 0.000 0.245 130 I C 1.777 177.909 176.117 0.025 0.000 1.100 130 I CA 1.083 62.395 61.300 0.019 0.000 1.374 130 I CB -0.349 37.657 38.000 0.011 0.000 1.057 130 I HN 0.393 nan 8.210 nan 0.000 0.413 131 D N 0.107 120.530 120.400 0.038 0.000 2.344 131 D HA 0.064 4.704 4.640 0.000 0.000 0.242 131 D C 1.556 177.877 176.300 0.035 0.000 1.159 131 D CA 0.505 54.529 54.000 0.039 0.000 0.859 131 D CB -0.964 39.870 40.800 0.056 0.000 0.925 131 D HN 0.308 nan 8.370 nan 0.000 0.510 132 G N 2.365 111.183 108.800 0.030 0.000 2.439 132 G HA2 -0.343 3.617 3.960 0.000 0.000 0.305 132 G HA3 -0.343 3.617 3.960 0.000 0.000 0.305 132 G C 0.503 175.417 174.900 0.022 0.000 0.966 132 G CA 0.803 45.917 45.100 0.024 0.000 0.890 132 G HN 0.595 nan 8.290 nan 0.000 0.513 133 D N -1.055 119.364 120.400 0.032 0.000 2.325 133 D HA 0.316 4.956 4.640 0.000 0.000 0.225 133 D C 1.738 178.045 176.300 0.011 0.000 1.096 133 D CA 0.344 54.354 54.000 0.017 0.000 0.844 133 D CB -0.532 40.278 40.800 0.017 0.000 0.925 133 D HN 1.294 nan 8.370 nan 0.000 0.513 134 G N 0.600 109.414 108.800 0.023 0.000 2.212 134 G HA2 -0.308 3.652 3.960 0.000 0.000 0.266 134 G HA3 -0.308 3.652 3.960 0.000 0.000 0.266 134 G C 0.107 175.030 174.900 0.039 0.000 0.978 134 G CA 0.752 45.865 45.100 0.021 0.000 0.632 134 G HN 0.730 nan 8.290 nan 0.000 0.537 135 Q N -1.112 118.727 119.800 0.065 0.000 2.501 135 Q HA 0.728 5.068 4.340 0.000 0.000 0.288 135 Q C -1.190 174.916 176.000 0.177 0.000 1.051 135 Q CA -1.146 54.727 55.803 0.116 0.000 0.788 135 Q CB 2.457 31.269 28.738 0.125 0.000 1.469 135 Q HN 0.370 nan 8.270 nan 0.000 0.416 136 V N 3.027 123.065 119.914 0.206 0.000 2.333 136 V HA 0.213 4.334 4.120 0.000 0.000 0.274 136 V C -0.273 176.022 176.094 0.334 0.000 1.028 136 V CA -0.652 61.784 62.300 0.227 0.000 0.851 136 V CB 0.345 32.280 31.823 0.186 0.000 1.000 136 V HN 0.868 nan 8.190 nan 0.000 0.456 137 N N 3.469 122.343 118.700 0.289 0.000 2.364 137 N HA 0.123 4.863 4.740 0.000 0.000 0.264 137 N C 0.904 176.471 175.510 0.094 0.000 1.263 137 N CA -0.483 52.666 53.050 0.165 0.000 0.959 137 N CB 0.453 38.991 38.487 0.085 0.000 1.204 137 N HN 0.412 nan 8.380 nan 0.000 0.550 138 Y N -0.054 120.015 120.300 -0.386 0.000 2.070 138 Y HA -0.246 4.304 4.550 0.000 0.000 0.280 138 Y C 2.240 178.019 175.900 -0.202 0.000 1.148 138 Y CA 2.592 60.293 58.100 -0.665 0.000 1.125 138 Y CB -0.522 37.460 38.460 -0.796 0.000 0.975 138 Y HN 0.853 nan 8.280 nan 0.000 0.492 139 E N -0.527 119.564 120.200 -0.182 0.000 2.267 139 E HA -0.224 4.126 4.350 0.000 0.000 0.197 139 E C 1.700 178.220 176.600 -0.133 0.000 0.998 139 E CA 1.713 58.007 56.400 -0.176 0.000 0.830 139 E CB -0.427 29.240 29.700 -0.054 0.000 0.751 139 E HN 0.664 nan 8.360 nan 0.000 0.491 140 E N 0.091 120.260 120.200 -0.051 0.000 2.076 140 E HA -0.107 4.243 4.350 0.000 0.000 0.190 140 E C 1.781 178.376 176.600 -0.009 0.000 0.979 140 E CA 0.860 57.258 56.400 -0.004 0.000 0.807 140 E CB -0.250 29.489 29.700 0.066 0.000 0.761 140 E HN 0.329 nan 8.360 nan 0.000 0.454 141 F N 1.512 121.376 119.950 -0.142 0.000 2.134 141 F HA -0.230 4.297 4.527 0.000 0.000 0.299 141 F C 2.153 177.817 175.800 -0.226 0.000 1.097 141 F CA 1.043 58.961 58.000 -0.138 0.000 1.264 141 F CB 0.040 39.063 39.000 0.037 0.000 1.001 141 F HN -0.206 nan 8.300 nan 0.000 0.479 142 V N -0.006 119.730 119.914 -0.298 0.000 2.307 142 V HA -0.314 3.807 4.120 0.000 0.000 0.245 142 V C 2.263 178.210 176.094 -0.246 0.000 1.045 142 V CA 2.084 64.182 62.300 -0.337 0.000 1.024 142 V CB -0.803 30.790 31.823 -0.384 0.000 0.651 142 V HN 0.303 nan 8.190 nan 0.000 0.449 143 Q N -0.758 118.929 119.800 -0.189 0.000 2.181 143 Q HA -0.212 4.128 4.340 0.000 0.000 0.205 143 Q C 2.077 177.989 176.000 -0.147 0.000 0.980 143 Q CA 1.909 57.632 55.803 -0.133 0.000 0.862 143 Q CB -0.335 28.348 28.738 -0.091 0.000 0.905 143 Q HN 0.527 nan 8.270 nan 0.000 0.429 144 M N -1.413 118.069 119.600 -0.196 0.000 2.287 144 M HA -0.019 4.461 4.480 0.000 0.000 0.266 144 M C 1.172 177.312 176.300 -0.267 0.000 1.079 144 M CA 1.206 56.380 55.300 -0.210 0.000 1.146 144 M CB -0.119 32.350 32.600 -0.219 0.000 1.374 144 M HN 0.264 nan 8.290 nan 0.000 0.435 145 M N 1.011 120.375 119.600 -0.394 0.000 2.557 145 M HA -0.007 4.473 4.480 0.000 0.000 0.259 145 M C 0.935 177.119 176.300 -0.193 0.000 1.086 145 M CA 0.717 55.794 55.300 -0.373 0.000 1.096 145 M CB -1.334 30.944 32.600 -0.537 0.000 1.424 145 M HN 0.336 nan 8.290 nan 0.000 0.488 146 T N 0.000 114.459 114.554 -0.158 0.000 3.816 146 T HA 0.000 4.350 4.350 0.000 0.000 0.228 146 T CA 0.000 62.041 62.100 -0.099 0.000 1.349 146 T CB 0.000 68.820 68.868 -0.081 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658