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 3e1d_1_5 DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 2 K N -0.354 120.057 120.400 0.018 0.000 2.352 2 K HA 0.615 4.935 4.320 -0.000 0.000 0.240 2 K C -0.744 175.911 176.600 0.090 0.000 1.017 2 K CA -0.670 55.645 56.287 0.047 0.000 0.851 2 K CB 2.030 34.552 32.500 0.036 0.000 1.261 2 K HN 0.067 nan 8.250 nan 0.000 0.451 3 K N 1.983 122.464 120.400 0.134 0.000 2.877 3 K HA 0.109 4.429 4.320 -0.000 0.000 0.176 3 K C -0.695 175.986 176.600 0.135 0.000 1.075 3 K CA -0.303 56.051 56.287 0.112 0.000 0.939 3 K CB 1.047 33.596 32.500 0.083 0.000 1.237 3 K HN 0.455 nan 8.250 nan 0.000 0.607 4 V N 3.204 123.207 119.914 0.148 0.000 5.885 4 V HA -0.300 3.820 4.120 -0.000 0.000 0.155 4 V C -0.703 175.351 176.094 -0.067 0.000 0.755 4 V CA 1.489 63.826 62.300 0.062 0.000 0.552 4 V CB -0.529 31.305 31.823 0.019 0.000 0.485 4 V HN 0.752 nan 8.190 nan 0.000 0.381 5 Q N 3.669 123.339 119.800 -0.218 0.000 2.814 5 Q HA 0.760 5.100 4.340 -0.000 0.000 0.283 5 Q C 1.132 176.774 176.000 -0.596 0.000 1.071 5 Q CA -0.410 55.239 55.803 -0.257 0.000 0.849 5 Q CB 1.665 30.437 28.738 0.057 0.000 1.437 5 Q HN 0.696 nan 8.270 nan 0.000 0.492 6 A N 0.082 122.749 122.820 -0.254 0.000 2.292 6 A HA -0.078 4.242 4.320 -0.000 0.000 0.209 6 A C -0.136 177.356 177.584 -0.153 0.000 1.209 6 A CA 0.622 52.546 52.037 -0.188 0.000 0.746 6 A CB -1.286 17.690 19.000 -0.040 0.000 0.764 6 A HN 0.471 nan 8.150 nan 0.000 0.492 7 Y N -2.576 117.725 120.300 0.000 0.000 2.497 7 Y HA 0.460 5.010 4.550 -0.000 0.000 0.334 7 Y C -0.234 175.650 175.900 -0.027 0.000 1.199 7 Y CA -1.329 56.764 58.100 -0.011 0.000 1.425 7 Y CB 0.149 38.612 38.460 0.005 0.000 1.291 7 Y HN -0.130 nan 8.280 nan 0.000 0.562 8 V N 4.391 124.393 119.914 0.147 0.000 2.482 8 V HA 0.273 4.393 4.120 -0.000 0.000 0.295 8 V C -0.408 175.699 176.094 0.022 0.000 1.026 8 V CA -1.460 60.858 62.300 0.030 0.000 0.856 8 V CB 1.325 33.102 31.823 -0.078 0.000 1.001 8 V HN 0.856 nan 8.190 nan 0.000 0.424 9 K N 5.695 126.113 120.400 0.031 0.000 2.185 9 K HA 0.797 5.117 4.320 -0.000 0.000 0.271 9 K C -1.101 175.476 176.600 -0.039 0.000 1.013 9 K CA -0.484 55.812 56.287 0.016 0.000 0.943 9 K CB 1.629 34.150 32.500 0.035 0.000 0.998 9 K HN 0.502 nan 8.250 nan 0.000 0.468 10 L N 0.576 121.777 121.223 -0.038 0.000 2.397 10 L HA 0.324 4.664 4.340 -0.000 0.000 0.251 10 L C -0.885 175.980 176.870 -0.008 0.000 1.064 10 L CA -1.145 53.658 54.840 -0.063 0.000 0.859 10 L CB 2.686 44.660 42.059 -0.142 0.000 1.468 10 L HN 0.649 nan 8.230 nan 0.000 0.411 11 Q N 2.231 122.023 119.800 -0.013 0.000 2.786 11 Q HA 0.422 4.762 4.340 -0.000 0.000 0.240 11 Q C -1.280 174.730 176.000 0.018 0.000 0.928 11 Q CA -0.125 55.690 55.803 0.019 0.000 0.721 11 Q CB 2.400 31.147 28.738 0.014 0.000 1.318 11 Q HN 0.486 nan 8.270 nan 0.000 0.474 12 V N -1.827 118.115 119.914 0.047 0.000 3.074 12 V HA 0.971 5.091 4.120 -0.000 0.000 0.314 12 V C -0.015 176.149 176.094 0.118 0.000 1.117 12 V CA -1.254 61.073 62.300 0.044 0.000 1.014 12 V CB 1.769 33.570 31.823 -0.036 0.000 1.057 12 V HN 0.577 nan 8.190 nan 0.000 0.438 13 A N 1.848 124.727 122.820 0.098 0.000 2.520 13 A HA 0.660 4.979 4.320 -0.000 0.000 0.245 13 A C 0.834 178.518 177.584 0.166 0.000 1.072 13 A CA 0.309 52.412 52.037 0.110 0.000 0.761 13 A CB -0.272 18.769 19.000 0.068 0.000 1.004 13 A HN 2.309 nan 8.150 nan 0.000 0.499 14 A N 2.399 125.285 122.820 0.111 0.000 2.515 14 A HA 0.494 4.814 4.320 -0.000 0.000 0.263 14 A C 1.701 179.304 177.584 0.031 0.000 1.096 14 A CA 0.835 52.904 52.037 0.054 0.000 0.769 14 A CB -0.947 18.060 19.000 0.013 0.000 1.040 14 A HN 2.759 nan 8.150 nan 0.000 0.505 15 G N 2.292 111.097 108.800 0.008 0.000 3.329 15 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.220 15 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.220 15 G C 0.981 175.911 174.900 0.049 0.000 1.358 15 G CA 0.609 45.709 45.100 -0.000 0.000 0.856 15 G HN 1.006 nan 8.290 nan 0.000 0.551 16 M N 2.665 122.300 119.600 0.058 0.000 2.752 16 M HA 0.539 5.018 4.480 -0.000 0.000 0.216 16 M C 2.009 178.338 176.300 0.049 0.000 1.261 16 M CA 0.854 56.179 55.300 0.043 0.000 1.020 16 M CB -0.192 32.428 32.600 0.034 0.000 1.686 16 M HN 0.602 nan 8.290 nan 0.000 0.447 17 A N 0.306 123.167 122.820 0.068 0.000 2.239 17 A HA -0.123 4.196 4.320 -0.000 0.000 0.209 17 A C 1.748 179.329 177.584 -0.005 0.000 1.171 17 A CA 0.968 53.008 52.037 0.005 0.000 0.768 17 A CB -0.714 18.220 19.000 -0.111 0.000 0.790 17 A HN 0.699 nan 8.150 nan 0.000 0.478 18 N N 1.047 119.751 118.700 0.007 0.000 2.011 18 N HA -0.099 4.641 4.740 -0.000 0.000 0.199 18 N C -1.739 173.782 175.510 0.019 0.000 1.047 18 N CA 1.512 54.569 53.050 0.013 0.000 0.863 18 N CB -1.397 37.097 38.487 0.011 0.000 1.056 18 N HN 0.285 nan 8.380 nan 0.000 0.427 19 P HA 0.164 nan 4.420 nan 0.000 0.272 19 P C 0.274 177.571 177.300 -0.005 0.000 1.223 19 P CA 0.037 63.139 63.100 0.004 0.000 0.784 19 P CB 0.752 32.453 31.700 0.001 0.000 0.923 20 S N 2.310 118.002 115.700 -0.013 0.000 2.406 20 S HA 0.002 4.472 4.470 -0.000 0.000 0.224 20 S C -0.906 173.669 174.600 -0.041 0.000 1.030 20 S CA 0.930 59.112 58.200 -0.030 0.000 0.958 20 S CB -1.726 61.458 63.200 -0.026 0.000 0.811 20 S HN 0.481 nan 8.310 nan 0.000 0.489 21 P HA -0.114 nan 4.420 nan 0.000 0.215 21 P C -1.305 175.970 177.300 -0.042 0.000 1.163 21 P CA 1.569 64.649 63.100 -0.033 0.000 0.894 21 P CB -1.321 30.366 31.700 -0.023 0.000 0.791 22 P HA -0.007 nan 4.420 nan 0.000 0.234 22 P C 0.975 178.226 177.300 -0.081 0.000 1.167 22 P CA 0.967 64.039 63.100 -0.047 0.000 0.763 22 P CB -0.017 31.665 31.700 -0.030 0.000 0.835 23 V N -1.597 118.254 119.914 -0.104 0.000 3.161 23 V HA 0.266 4.386 4.120 -0.000 0.000 0.221 23 V C 1.911 177.908 176.094 -0.162 0.000 1.296 23 V CA 0.822 63.018 62.300 -0.173 0.000 1.306 23 V CB -0.823 30.855 31.823 -0.242 0.000 1.171 23 V HN 0.271 nan 8.190 nan 0.000 0.513 24 G N 2.937 111.661 108.800 -0.126 0.000 2.648 24 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.357 24 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.357 24 G C -0.661 174.168 174.900 -0.119 0.000 1.342 24 G CA 1.042 46.079 45.100 -0.104 0.000 0.978 24 G HN 0.429 nan 8.290 nan 0.000 0.532 25 P HA 0.045 nan 4.420 nan 0.000 0.228 25 P C 1.872 179.107 177.300 -0.109 0.000 1.151 25 P CA 2.190 65.236 63.100 -0.091 0.000 0.770 25 P CB -0.448 31.212 31.700 -0.066 0.000 0.786 26 A N 0.758 123.501 122.820 -0.128 0.000 1.884 26 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 26 A C 2.314 179.787 177.584 -0.184 0.000 1.197 26 A CA 1.807 53.756 52.037 -0.147 0.000 0.637 26 A CB -1.520 17.384 19.000 -0.161 0.000 0.827 26 A HN 0.211 nan 8.150 nan 0.000 0.450 27 L N -1.595 119.480 121.223 -0.247 0.000 2.249 27 L HA 0.063 4.403 4.340 -0.000 0.000 0.207 27 L C 2.725 179.490 176.870 -0.174 0.000 1.090 27 L CA 0.631 55.310 54.840 -0.268 0.000 0.802 27 L CB -0.597 41.193 42.059 -0.448 0.000 0.947 27 L HN 0.492 nan 8.230 nan 0.000 0.453 28 G N -0.642 108.073 108.800 -0.142 0.000 2.470 28 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 28 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 28 G C 1.483 176.343 174.900 -0.066 0.000 1.121 28 G CA 0.511 45.556 45.100 -0.091 0.000 0.766 28 G HN 0.248 nan 8.290 nan 0.000 0.553 29 Q N -1.330 118.427 119.800 -0.071 0.000 2.214 29 Q HA 0.282 4.622 4.340 -0.000 0.000 0.229 29 Q C 1.986 177.956 176.000 -0.052 0.000 0.835 29 Q CA 0.193 55.963 55.803 -0.054 0.000 0.953 29 Q CB 0.504 29.210 28.738 -0.053 0.000 1.131 29 Q HN 0.363 nan 8.270 nan 0.000 0.501 30 Q N -1.332 118.430 119.800 -0.064 0.000 2.356 30 Q HA 0.295 4.635 4.340 -0.000 0.000 0.205 30 Q C 0.666 176.649 176.000 -0.028 0.000 0.901 30 Q CA 0.923 56.694 55.803 -0.052 0.000 0.938 30 Q CB 0.569 29.262 28.738 -0.075 0.000 1.081 30 Q HN 0.383 nan 8.270 nan 0.000 0.517 31 G N -1.185 107.596 108.800 -0.031 0.000 2.201 31 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.212 31 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.212 31 G C -0.106 174.805 174.900 0.018 0.000 0.994 31 G CA 0.010 45.109 45.100 -0.002 0.000 0.644 31 G HN 0.186 nan 8.290 nan 0.000 0.508 32 V N 1.178 121.095 119.914 0.004 0.000 2.720 32 V HA 0.077 4.197 4.120 -0.000 0.000 0.307 32 V C 1.068 177.191 176.094 0.048 0.000 1.071 32 V CA 0.562 62.888 62.300 0.043 0.000 1.199 32 V CB 0.654 32.409 31.823 -0.113 0.000 0.900 32 V HN 0.460 nan 8.190 nan 0.000 0.494 33 N N 4.385 123.172 118.700 0.144 0.000 2.400 33 N HA 0.161 4.901 4.740 -0.000 0.000 0.267 33 N C 1.073 176.658 175.510 0.125 0.000 1.208 33 N CA -0.195 52.932 53.050 0.128 0.000 0.951 33 N CB 0.302 38.895 38.487 0.176 0.000 1.227 33 N HN 0.606 nan 8.380 nan 0.000 0.488 34 I N 1.579 122.170 120.570 0.035 0.000 2.614 34 I HA -0.226 3.944 4.170 -0.000 0.000 0.258 34 I C 2.196 178.389 176.117 0.127 0.000 1.189 34 I CA 0.573 61.886 61.300 0.021 0.000 1.462 34 I CB -0.074 37.891 38.000 -0.059 0.000 1.092 34 I HN 0.624 nan 8.210 nan 0.000 0.442 35 M N 1.169 120.832 119.600 0.105 0.000 2.108 35 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 35 M C 2.129 178.513 176.300 0.141 0.000 1.066 35 M CA 1.859 57.221 55.300 0.104 0.000 1.107 35 M CB -0.463 32.184 32.600 0.078 0.000 1.356 35 M HN 0.055 nan 8.290 nan 0.000 0.406 36 E N -0.646 119.677 120.200 0.206 0.000 2.085 36 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 36 E C 2.051 178.881 176.600 0.383 0.000 0.994 36 E CA 1.739 58.318 56.400 0.299 0.000 0.801 36 E CB -0.885 29.029 29.700 0.357 0.000 0.743 36 E HN 0.682 nan 8.360 nan 0.000 0.453 37 F N 1.694 121.733 119.950 0.148 0.000 2.095 37 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 37 F C 2.768 178.515 175.800 -0.089 0.000 1.104 37 F CA 2.033 59.974 58.000 -0.098 0.000 1.232 37 F CB -0.272 38.475 39.000 -0.421 0.000 0.987 37 F HN 0.188 nan 8.300 nan 0.000 0.475 38 C N 1.666 120.920 119.300 -0.077 0.000 2.446 38 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 38 C C 2.689 177.607 174.990 -0.119 0.000 1.275 38 C CA 0.955 59.862 59.018 -0.185 0.000 1.727 38 C CB -1.511 26.223 27.740 -0.011 0.000 2.010 38 C HN 0.642 nan 8.230 nan 0.000 0.486 39 K N 2.372 122.756 120.400 -0.028 0.000 2.031 39 K HA 0.106 4.425 4.320 -0.000 0.000 0.205 39 K C 2.243 178.849 176.600 0.010 0.000 1.049 39 K CA 1.705 57.995 56.287 0.006 0.000 0.939 39 K CB -0.709 31.814 32.500 0.037 0.000 0.717 39 K HN 0.455 nan 8.250 nan 0.000 0.438 40 A N 1.110 123.955 122.820 0.042 0.000 1.897 40 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 40 A C 2.021 179.652 177.584 0.078 0.000 1.181 40 A CA 0.865 52.973 52.037 0.119 0.000 0.620 40 A CB -0.757 18.402 19.000 0.265 0.000 0.821 40 A HN 0.444 nan 8.150 nan 0.000 0.443 41 F N 1.612 121.307 119.950 -0.426 0.000 2.134 41 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 41 F C 2.169 177.803 175.800 -0.277 0.000 1.097 41 F CA 1.805 59.441 58.000 -0.606 0.000 1.264 41 F CB -0.242 37.970 39.000 -1.313 0.000 1.001 41 F HN 0.378 nan 8.300 nan 0.000 0.479 42 N N 1.305 119.949 118.700 -0.093 0.000 2.020 42 N HA -0.322 4.417 4.740 -0.000 0.000 0.200 42 N C 2.043 177.495 175.510 -0.098 0.000 1.054 42 N CA 2.318 55.317 53.050 -0.085 0.000 0.874 42 N CB -0.819 37.654 38.487 -0.022 0.000 1.075 42 N HN 0.375 nan 8.380 nan 0.000 0.446 43 A N 0.653 123.448 122.820 -0.041 0.000 2.009 43 A HA -0.229 4.090 4.320 -0.000 0.000 0.222 43 A C 2.295 179.866 177.584 -0.022 0.000 1.175 43 A CA 2.051 54.079 52.037 -0.015 0.000 0.651 43 A CB -0.604 18.406 19.000 0.018 0.000 0.815 43 A HN 0.608 nan 8.150 nan 0.000 0.459 44 K N -1.227 119.157 120.400 -0.027 0.000 2.099 44 K HA -0.070 4.249 4.320 -0.000 0.000 0.203 44 K C 2.138 178.661 176.600 -0.129 0.000 1.047 44 K CA 1.400 57.662 56.287 -0.041 0.000 0.963 44 K CB -0.174 32.359 32.500 0.055 0.000 0.759 44 K HN 0.602 nan 8.250 nan 0.000 0.451 45 T N -0.691 113.695 114.554 -0.279 0.000 2.977 45 T HA -0.141 4.209 4.350 -0.000 0.000 0.271 45 T C 1.395 175.998 174.700 -0.162 0.000 1.105 45 T CA 1.397 63.309 62.100 -0.314 0.000 1.116 45 T CB -0.311 68.245 68.868 -0.519 0.000 0.878 45 T HN 0.138 nan 8.240 nan 0.000 0.509 46 D N 0.723 121.054 120.400 -0.116 0.000 2.350 46 D HA -0.003 4.637 4.640 -0.000 0.000 0.216 46 D C 2.121 178.389 176.300 -0.054 0.000 0.968 46 D CA 0.653 54.612 54.000 -0.067 0.000 0.894 46 D CB -0.292 40.479 40.800 -0.048 0.000 0.909 46 D HN 0.457 nan 8.370 nan 0.000 0.520 47 S N -1.311 114.354 115.700 -0.059 0.000 2.398 47 S HA 0.022 4.492 4.470 -0.000 0.000 0.220 47 S C 1.823 176.396 174.600 -0.046 0.000 1.046 47 S CA 0.045 58.219 58.200 -0.044 0.000 0.953 47 S CB -0.090 63.086 63.200 -0.039 0.000 0.856 47 S HN 0.087 nan 8.310 nan 0.000 0.506 48 I N 1.670 122.203 120.570 -0.062 0.000 2.113 48 I HA -0.061 4.109 4.170 -0.000 0.000 0.242 48 I C 1.416 177.509 176.117 -0.040 0.000 1.064 48 I CA 1.557 62.825 61.300 -0.054 0.000 1.320 48 I CB -0.148 37.810 38.000 -0.070 0.000 1.028 48 I HN 0.320 nan 8.210 nan 0.000 0.406 49 E N -1.314 118.858 120.200 -0.046 0.000 2.435 49 E HA 0.287 4.637 4.350 -0.000 0.000 0.272 49 E C -0.090 176.496 176.600 -0.024 0.000 1.031 49 E CA -0.419 55.966 56.400 -0.025 0.000 0.872 49 E CB 1.351 31.045 29.700 -0.011 0.000 1.588 49 E HN -0.203 nan 8.360 nan 0.000 0.460 50 K N -0.725 119.668 120.400 -0.012 0.000 2.380 50 K HA 0.334 4.653 4.320 -0.000 0.000 0.198 50 K C 0.772 177.371 176.600 -0.001 0.000 1.070 50 K CA 0.815 57.097 56.287 -0.009 0.000 1.040 50 K CB 1.681 34.177 32.500 -0.006 0.000 0.903 50 K HN 0.601 nan 8.250 nan 0.000 0.549 51 G N 0.614 109.417 108.800 0.005 0.000 4.362 51 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.220 51 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.220 51 G C 0.080 174.991 174.900 0.019 0.000 0.795 51 G CA -0.555 44.553 45.100 0.014 0.000 0.920 51 G HN 0.008 nan 8.290 nan 0.000 0.715 52 L N 2.152 123.386 121.223 0.019 0.000 2.483 52 L HA 0.262 4.602 4.340 -0.000 0.000 0.277 52 L C -1.171 175.724 176.870 0.042 0.000 1.248 52 L CA -1.238 53.618 54.840 0.026 0.000 0.825 52 L CB -0.026 42.047 42.059 0.023 0.000 1.096 52 L HN 0.053 nan 8.230 nan 0.000 0.512 53 P HA 0.225 nan 4.420 nan 0.000 0.274 53 P C -1.219 176.131 177.300 0.085 0.000 1.256 53 P CA -0.145 62.999 63.100 0.073 0.000 0.795 53 P CB 1.074 32.809 31.700 0.058 0.000 1.038 54 I N -3.536 117.110 120.570 0.126 0.000 2.569 54 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 54 I C -3.114 173.091 176.117 0.146 0.000 1.088 54 I CA -3.620 57.764 61.300 0.140 0.000 1.047 54 I CB 1.266 39.363 38.000 0.162 0.000 1.237 54 I HN 0.042 nan 8.210 nan 0.000 0.421 55 P HA 0.226 nan 4.420 nan 0.000 0.266 55 P C -0.486 176.906 177.300 0.153 0.000 1.215 55 P CA 0.124 63.285 63.100 0.102 0.000 0.763 55 P CB 1.088 32.830 31.700 0.069 0.000 0.806 56 V N 5.269 125.284 119.914 0.167 0.000 2.808 56 V HA 0.531 4.651 4.120 -0.000 0.000 0.308 56 V C -1.091 175.097 176.094 0.157 0.000 1.099 56 V CA -0.904 61.540 62.300 0.240 0.000 0.920 56 V CB 2.588 34.674 31.823 0.439 0.000 1.014 56 V HN 0.280 nan 8.190 nan 0.000 0.425 57 V N 5.337 125.353 119.914 0.169 0.000 2.407 57 V HA 0.673 4.793 4.120 -0.000 0.000 0.291 57 V C -0.624 175.559 176.094 0.148 0.000 1.018 57 V CA -0.651 61.716 62.300 0.112 0.000 0.842 57 V CB 1.291 33.148 31.823 0.056 0.000 0.996 57 V HN 0.656 nan 8.190 nan 0.000 0.426 58 I N 3.380 124.014 120.570 0.106 0.000 2.354 58 I HA 0.392 4.562 4.170 -0.000 0.000 0.286 58 I C 0.671 176.839 176.117 0.085 0.000 1.007 58 I CA 0.205 61.568 61.300 0.104 0.000 1.167 58 I CB 1.921 39.878 38.000 -0.072 0.000 1.320 58 I HN 0.658 nan 8.210 nan 0.000 0.458 59 T N 5.937 120.536 114.554 0.075 0.000 3.162 59 T HA 0.262 4.612 4.350 -0.000 0.000 0.316 59 T C 0.420 175.013 174.700 -0.180 0.000 1.182 59 T CA -0.432 61.686 62.100 0.030 0.000 1.015 59 T CB -0.168 68.726 68.868 0.043 0.000 1.089 59 T HN 0.192 nan 8.240 nan 0.000 0.646 60 V N 4.258 124.144 119.914 -0.047 0.000 2.814 60 V HA 0.031 4.151 4.120 -0.000 0.000 0.307 60 V C -0.116 175.986 176.094 0.015 0.000 1.089 60 V CA 0.332 62.624 62.300 -0.013 0.000 1.212 60 V CB -0.427 31.416 31.823 0.034 0.000 0.912 60 V HN 0.603 nan 8.190 nan 0.000 0.497 61 Y N 1.458 121.852 120.300 0.157 0.000 2.659 61 Y HA 0.642 5.192 4.550 -0.000 0.000 0.333 61 Y C 0.850 176.794 175.900 0.072 0.000 1.064 61 Y CA -0.973 57.183 58.100 0.094 0.000 1.141 61 Y CB 1.373 39.875 38.460 0.070 0.000 1.316 61 Y HN 0.494 nan 8.280 nan 0.000 0.509 62 A N -0.271 122.683 122.820 0.222 0.000 2.251 62 A HA 0.094 4.414 4.320 -0.000 0.000 0.209 62 A C 0.045 177.680 177.584 0.086 0.000 1.187 62 A CA 0.927 53.035 52.037 0.117 0.000 0.823 62 A CB -0.997 18.051 19.000 0.080 0.000 0.846 62 A HN 0.746 nan 8.150 nan 0.000 0.486 63 D N -2.227 118.235 120.400 0.104 0.000 2.673 63 D HA 0.261 4.901 4.640 -0.000 0.000 0.278 63 D C 0.506 176.868 176.300 0.103 0.000 1.393 63 D CA -0.114 53.934 54.000 0.081 0.000 0.805 63 D CB 0.108 40.938 40.800 0.052 0.000 1.110 63 D HN 0.208 nan 8.370 nan 0.000 0.476 64 R N -1.734 118.848 120.500 0.136 0.000 3.989 64 R HA -0.235 4.105 4.340 -0.000 0.000 0.377 64 R C -0.300 176.131 176.300 0.218 0.000 1.158 64 R CA 1.166 57.360 56.100 0.156 0.000 1.035 64 R CB -3.327 27.041 30.300 0.112 0.000 1.557 64 R HN 0.228 nan 8.270 nan 0.000 0.551 65 S N -0.665 115.147 115.700 0.187 0.000 2.652 65 S HA 0.832 5.302 4.470 -0.000 0.000 0.267 65 S C 0.056 174.772 174.600 0.192 0.000 1.201 65 S CA 0.068 58.312 58.200 0.074 0.000 0.996 65 S CB 0.307 63.563 63.200 0.094 0.000 1.054 65 S HN 0.850 nan 8.310 nan 0.000 0.561 66 F N -2.114 117.874 119.950 0.063 0.000 2.900 66 F HA 0.604 5.131 4.527 -0.000 0.000 0.321 66 F C -0.527 175.097 175.800 -0.294 0.000 1.160 66 F CA -0.973 56.785 58.000 -0.404 0.000 0.890 66 F CB 1.055 39.989 39.000 -0.110 0.000 1.334 66 F HN 0.515 nan 8.300 nan 0.000 0.459 67 T N 0.329 114.759 114.554 -0.206 0.000 2.905 67 T HA 0.830 5.180 4.350 -0.000 0.000 0.283 67 T C -1.756 173.188 174.700 0.406 0.000 1.031 67 T CA -0.568 61.665 62.100 0.223 0.000 1.002 67 T CB 1.254 70.171 68.868 0.083 0.000 1.200 67 T HN 0.980 nan 8.240 nan 0.000 0.560 68 F N 0.128 120.218 119.950 0.234 0.000 2.574 68 F HA 0.751 5.278 4.527 -0.000 0.000 0.313 68 F C -1.482 174.410 175.800 0.153 0.000 1.130 68 F CA -1.188 56.935 58.000 0.205 0.000 0.936 68 F CB 0.984 40.178 39.000 0.323 0.000 1.219 68 F HN 0.182 nan 8.300 nan 0.000 0.445 69 V N 3.325 123.325 119.914 0.144 0.000 2.288 69 V HA 0.279 4.399 4.120 -0.000 0.000 0.266 69 V C -0.058 176.133 176.094 0.162 0.000 1.048 69 V CA -0.257 62.077 62.300 0.057 0.000 0.842 69 V CB 0.778 32.616 31.823 0.024 0.000 1.064 69 V HN 0.940 nan 8.190 nan 0.000 0.472 70 T N 6.143 120.799 114.554 0.170 0.000 2.729 70 T HA 0.300 4.650 4.350 -0.000 0.000 0.296 70 T C 0.245 175.013 174.700 0.113 0.000 0.928 70 T CA -0.262 61.979 62.100 0.236 0.000 1.045 70 T CB 0.466 69.495 68.868 0.268 0.000 0.902 70 T HN 0.533 nan 8.240 nan 0.000 0.500 71 K N 2.033 122.497 120.400 0.107 0.000 2.090 71 K HA 0.388 4.708 4.320 -0.000 0.000 0.250 71 K C 0.938 177.570 176.600 0.054 0.000 1.004 71 K CA -0.774 55.551 56.287 0.062 0.000 0.919 71 K CB 0.541 33.077 32.500 0.060 0.000 1.045 71 K HN 0.660 nan 8.250 nan 0.000 0.471 72 T N 0.324 114.898 114.554 0.033 0.000 2.908 72 T HA 0.045 4.395 4.350 -0.000 0.000 0.325 72 T C -2.319 172.402 174.700 0.034 0.000 1.092 72 T CA -1.339 60.776 62.100 0.025 0.000 1.125 72 T CB -0.071 68.806 68.868 0.016 0.000 1.016 72 T HN 0.236 nan 8.240 nan 0.000 0.550 73 P HA 0.158 nan 4.420 nan 0.000 0.267 73 P C -2.388 174.931 177.300 0.032 0.000 1.201 73 P CA -1.090 62.031 63.100 0.035 0.000 0.775 73 P CB -0.662 31.054 31.700 0.026 0.000 0.854 74 P HA -0.022 nan 4.420 nan 0.000 0.267 74 P C 0.542 177.855 177.300 0.021 0.000 1.205 74 P CA 0.396 63.513 63.100 0.029 0.000 0.765 74 P CB 0.290 32.008 31.700 0.030 0.000 0.828 75 A N 4.883 127.714 122.820 0.018 0.000 1.915 75 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 75 A C 2.172 179.764 177.584 0.013 0.000 1.198 75 A CA 2.725 54.770 52.037 0.014 0.000 0.647 75 A CB -1.714 17.293 19.000 0.012 0.000 0.825 75 A HN 0.557 nan 8.150 nan 0.000 0.456 76 A N -0.698 122.129 122.820 0.013 0.000 2.015 76 A HA 0.100 4.420 4.320 -0.000 0.000 0.219 76 A C 2.174 179.765 177.584 0.012 0.000 1.163 76 A CA 1.989 54.033 52.037 0.011 0.000 0.646 76 A CB -0.841 18.166 19.000 0.011 0.000 0.806 76 A HN 1.269 nan 8.150 nan 0.000 0.448 77 V N -3.459 116.463 119.914 0.014 0.000 3.307 77 V HA 0.138 4.258 4.120 -0.000 0.000 0.253 77 V C 2.001 178.102 176.094 0.013 0.000 1.149 77 V CA 0.892 63.200 62.300 0.014 0.000 1.112 77 V CB -0.558 31.275 31.823 0.018 0.000 0.777 77 V HN 0.356 nan 8.190 nan 0.000 0.464 78 L N -0.328 120.903 121.223 0.013 0.000 2.072 78 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 78 L C 2.619 179.494 176.870 0.008 0.000 1.079 78 L CA 1.522 56.369 54.840 0.010 0.000 0.752 78 L CB -0.452 41.614 42.059 0.011 0.000 0.906 78 L HN 0.275 nan 8.230 nan 0.000 0.436 79 L N 0.379 121.607 121.223 0.008 0.000 1.970 79 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 79 L C 2.844 179.718 176.870 0.006 0.000 1.071 79 L CA 1.952 56.796 54.840 0.007 0.000 0.751 79 L CB -0.536 41.527 42.059 0.007 0.000 0.889 79 L HN 0.362 nan 8.230 nan 0.000 0.432 80 K N 0.292 120.696 120.400 0.007 0.000 2.155 80 K HA -0.232 4.088 4.320 -0.000 0.000 0.203 80 K C 2.097 178.700 176.600 0.006 0.000 1.052 80 K CA 1.456 57.747 56.287 0.006 0.000 0.948 80 K CB -0.271 32.232 32.500 0.006 0.000 0.728 80 K HN 0.188 nan 8.250 nan 0.000 0.448 81 K N 1.046 121.450 120.400 0.007 0.000 2.057 81 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 81 K C 2.123 178.726 176.600 0.005 0.000 1.049 81 K CA 1.282 57.573 56.287 0.006 0.000 0.931 81 K CB -0.178 32.326 32.500 0.007 0.000 0.714 81 K HN 0.266 nan 8.250 nan 0.000 0.440 82 A N 0.611 123.434 122.820 0.005 0.000 1.970 82 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 82 A C 2.143 179.729 177.584 0.004 0.000 1.170 82 A CA 1.172 53.211 52.037 0.004 0.000 0.645 82 A CB -0.442 18.561 19.000 0.004 0.000 0.816 82 A HN 0.428 nan 8.150 nan 0.000 0.447 83 A N -1.399 121.424 122.820 0.004 0.000 2.239 83 A HA 0.357 4.677 4.320 -0.000 0.000 0.209 83 A C 1.889 179.475 177.584 0.003 0.000 1.171 83 A CA 1.328 53.367 52.037 0.003 0.000 0.768 83 A CB -1.072 17.930 19.000 0.004 0.000 0.790 83 A HN 1.828 nan 8.150 nan 0.000 0.478 84 G N -0.852 107.950 108.800 0.004 0.000 2.162 84 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 84 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 84 G C 0.254 175.156 174.900 0.003 0.000 0.976 84 G CA 0.576 45.678 45.100 0.003 0.000 0.655 84 G HN 1.453 nan 8.290 nan 0.000 0.533 85 I N -3.910 116.662 120.570 0.004 0.000 2.846 85 I HA 0.864 5.034 4.170 -0.000 0.000 0.307 85 I C 0.466 176.586 176.117 0.005 0.000 1.053 85 I CA -0.973 60.330 61.300 0.004 0.000 1.050 85 I CB 2.135 40.138 38.000 0.003 0.000 1.239 85 I HN -0.053 nan 8.210 nan 0.000 0.439 86 K N 1.877 122.280 120.400 0.004 0.000 2.443 86 K HA 0.328 4.648 4.320 -0.000 0.000 0.200 86 K C 0.101 176.704 176.600 0.005 0.000 1.278 86 K CA 0.151 56.441 56.287 0.005 0.000 0.925 86 K CB 0.871 33.374 32.500 0.005 0.000 1.225 86 K HN 0.729 nan 8.250 nan 0.000 0.514 87 S N 0.241 115.944 115.700 0.004 0.000 2.513 87 S HA 0.544 5.014 4.470 -0.000 0.000 0.299 87 S C -0.384 174.218 174.600 0.003 0.000 1.087 87 S CA -0.782 57.420 58.200 0.004 0.000 1.012 87 S CB 1.730 64.932 63.200 0.003 0.000 1.044 87 S HN 0.399 nan 8.310 nan 0.000 0.485 88 G N 1.070 109.872 108.800 0.003 0.000 2.594 88 G HA2 0.248 4.207 3.960 -0.000 0.000 0.243 88 G HA3 0.248 4.207 3.960 -0.000 0.000 0.243 88 G C 1.088 175.990 174.900 0.002 0.000 1.229 88 G CA -0.029 45.073 45.100 0.003 0.000 0.843 88 G HN 0.885 nan 8.290 nan 0.000 0.578 89 S N -0.115 115.587 115.700 0.002 0.000 2.520 89 S HA 0.002 4.472 4.470 -0.000 0.000 0.249 89 S C 2.260 176.861 174.600 0.002 0.000 0.983 89 S CA 1.197 59.398 58.200 0.002 0.000 0.958 89 S CB -0.583 62.618 63.200 0.002 0.000 0.750 89 S HN 2.348 nan 8.310 nan 0.000 0.527 90 G N 2.083 110.884 108.800 0.002 0.000 2.284 90 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.268 90 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.268 90 G C 0.250 175.150 174.900 0.001 0.000 0.980 90 G CA 0.857 45.958 45.100 0.001 0.000 0.631 90 G HN 1.045 nan 8.290 nan 0.000 0.548 91 K N -0.551 119.850 120.400 0.001 0.000 3.157 91 K HA 0.480 4.800 4.320 -0.000 0.000 0.173 91 K C -3.032 173.569 176.600 0.001 0.000 1.127 91 K CA -1.703 54.585 56.287 0.001 0.000 0.849 91 K CB 1.877 34.377 32.500 0.001 0.000 1.038 91 K HN 0.063 nan 8.250 nan 0.000 0.603 92 P HA -0.150 nan 4.420 nan 0.000 0.266 92 P C 0.398 177.699 177.300 0.002 0.000 1.162 92 P CA 1.021 64.122 63.100 0.002 0.000 0.758 92 P CB 0.421 32.122 31.700 0.002 0.000 0.774 93 N N 1.649 120.351 118.700 0.002 0.000 2.289 93 N HA -0.327 4.413 4.740 -0.000 0.000 0.225 93 N C 0.959 176.470 175.510 0.002 0.000 0.871 93 N CA 2.648 55.699 53.050 0.002 0.000 2.759 93 N CB -1.225 37.263 38.487 0.002 0.000 0.818 93 N HN 0.452 nan 8.380 nan 0.000 0.471 94 K N -0.976 119.425 120.400 0.002 0.000 2.076 94 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 94 K C 0.031 176.632 176.600 0.001 0.000 1.051 94 K CA 1.246 57.534 56.287 0.001 0.000 0.949 94 K CB -0.111 32.389 32.500 0.001 0.000 0.726 94 K HN 0.374 nan 8.250 nan 0.000 0.443 95 D N 2.150 122.550 120.400 0.001 0.000 2.564 95 D HA 0.036 4.676 4.640 -0.000 0.000 0.226 95 D C -0.843 175.457 176.300 0.002 0.000 1.149 95 D CA -0.183 53.818 54.000 0.001 0.000 0.994 95 D CB 0.063 40.864 40.800 0.001 0.000 1.029 95 D HN -0.141 nan 8.370 nan 0.000 0.517 96 K N 2.542 122.943 120.400 0.002 0.000 2.163 96 K HA 0.002 4.321 4.320 -0.000 0.000 0.267 96 K C 1.006 177.607 176.600 0.002 0.000 1.098 96 K CA -0.150 56.138 56.287 0.002 0.000 1.062 96 K CB 1.221 33.722 32.500 0.002 0.000 1.033 96 K HN 0.259 nan 8.250 nan 0.000 0.396 97 V N 2.100 122.016 119.914 0.002 0.000 2.719 97 V HA -0.005 4.115 4.120 -0.000 0.000 0.252 97 V C 0.825 176.920 176.094 0.002 0.000 1.065 97 V CA 1.913 64.214 62.300 0.002 0.000 1.086 97 V CB 0.285 32.109 31.823 0.002 0.000 0.700 97 V HN 0.909 nan 8.190 nan 0.000 0.467 98 G N -0.558 108.243 108.800 0.002 0.000 2.619 98 G HA2 0.534 4.494 3.960 -0.000 0.000 0.305 98 G HA3 0.534 4.494 3.960 -0.000 0.000 0.305 98 G C -1.393 173.508 174.900 0.002 0.000 1.330 98 G CA -0.305 44.796 45.100 0.002 0.000 0.789 98 G HN 0.438 nan 8.290 nan 0.000 0.487 99 K N -1.830 118.572 120.400 0.002 0.000 2.480 99 K HA 0.840 5.160 4.320 -0.000 0.000 0.258 99 K C -2.015 174.586 176.600 0.002 0.000 0.990 99 K CA -0.997 55.292 56.287 0.002 0.000 0.857 99 K CB 2.770 35.272 32.500 0.002 0.000 1.384 99 K HN 0.672 nan 8.250 nan 0.000 0.446 100 I N 1.802 122.373 120.570 0.002 0.000 2.608 100 I HA 0.104 4.274 4.170 -0.000 0.000 0.280 100 I C -1.080 175.038 176.117 0.002 0.000 1.186 100 I CA 0.120 61.422 61.300 0.003 0.000 1.081 100 I CB 1.923 39.925 38.000 0.003 0.000 1.272 100 I HN 0.821 nan 8.210 nan 0.000 0.460 101 S N 6.238 121.940 115.700 0.002 0.000 2.562 101 S HA 0.215 4.685 4.470 -0.000 0.000 0.281 101 S C 1.474 176.075 174.600 0.002 0.000 1.333 101 S CA -0.329 57.872 58.200 0.002 0.000 1.052 101 S CB 1.212 64.413 63.200 0.002 0.000 0.884 101 S HN 0.778 nan 8.310 nan 0.000 0.506 102 R N 2.314 122.815 120.500 0.002 0.000 2.119 102 R HA -0.230 4.110 4.340 -0.000 0.000 0.246 102 R C 2.217 178.519 176.300 0.002 0.000 1.146 102 R CA 2.089 58.190 56.100 0.002 0.000 0.962 102 R CB -1.589 28.712 30.300 0.002 0.000 0.863 102 R HN 0.918 nan 8.270 nan 0.000 0.442 103 A N 1.005 123.826 122.820 0.002 0.000 1.873 103 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 103 A C 2.236 179.821 177.584 0.002 0.000 1.193 103 A CA 1.962 54.000 52.037 0.002 0.000 0.629 103 A CB -0.640 18.360 19.000 0.001 0.000 0.826 103 A HN 0.586 nan 8.150 nan 0.000 0.447 104 Q N -0.558 119.243 119.800 0.002 0.000 2.020 104 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 104 Q C 2.156 178.158 176.000 0.003 0.000 0.982 104 Q CA 1.587 57.391 55.803 0.002 0.000 0.838 104 Q CB -0.402 28.338 28.738 0.003 0.000 0.899 104 Q HN 0.698 nan 8.270 nan 0.000 0.423 105 L N 0.460 121.684 121.223 0.003 0.000 2.043 105 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 105 L C 2.660 179.531 176.870 0.003 0.000 1.075 105 L CA 1.568 56.410 54.840 0.003 0.000 0.752 105 L CB -0.446 41.614 42.059 0.003 0.000 0.891 105 L HN 0.353 nan 8.230 nan 0.000 0.432 106 Q N -0.145 119.656 119.800 0.002 0.000 2.187 106 Q HA -0.216 4.124 4.340 -0.000 0.000 0.199 106 Q C 2.129 178.130 176.000 0.002 0.000 0.957 106 Q CA 1.147 56.952 55.803 0.002 0.000 0.857 106 Q CB 0.162 28.901 28.738 0.002 0.000 0.929 106 Q HN 0.477 nan 8.270 nan 0.000 0.453 107 E N 0.392 120.593 120.200 0.002 0.000 2.077 107 E HA -0.201 4.148 4.350 -0.000 0.000 0.193 107 E C 1.871 178.473 176.600 0.002 0.000 0.989 107 E CA 1.358 57.759 56.400 0.002 0.000 0.800 107 E CB -0.112 29.590 29.700 0.002 0.000 0.746 107 E HN 0.439 nan 8.360 nan 0.000 0.452 108 I N 0.881 121.453 120.570 0.003 0.000 2.208 108 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 108 I C 2.539 178.659 176.117 0.004 0.000 1.097 108 I CA 1.128 62.431 61.300 0.004 0.000 1.363 108 I CB -0.383 37.620 38.000 0.005 0.000 1.051 108 I HN 0.193 nan 8.210 nan 0.000 0.413 109 A N 0.101 122.924 122.820 0.004 0.000 1.930 109 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 109 A C 2.284 179.869 177.584 0.003 0.000 1.175 109 A CA 1.334 53.373 52.037 0.003 0.000 0.627 109 A CB -0.473 18.528 19.000 0.003 0.000 0.815 109 A HN 0.478 nan 8.150 nan 0.000 0.443 110 Q N -1.030 118.771 119.800 0.002 0.000 2.046 110 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 110 Q C 2.101 178.101 176.000 0.001 0.000 0.975 110 Q CA 1.811 57.614 55.803 0.001 0.000 0.836 110 Q CB -0.446 28.292 28.738 0.000 0.000 0.896 110 Q HN 0.603 nan 8.270 nan 0.000 0.428 111 T N 0.959 115.514 114.554 0.002 0.000 2.803 111 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 111 T C 1.699 176.401 174.700 0.004 0.000 1.052 111 T CA 1.401 63.503 62.100 0.003 0.000 1.136 111 T CB -0.061 68.809 68.868 0.004 0.000 0.864 111 T HN 0.033 nan 8.240 nan 0.000 0.467 112 K N 0.648 121.051 120.400 0.005 0.000 2.305 112 K HA 0.397 4.717 4.320 -0.000 0.000 0.199 112 K C 0.881 177.484 176.600 0.006 0.000 1.047 112 K CA 0.733 57.024 56.287 0.007 0.000 0.976 112 K CB -0.257 32.248 32.500 0.008 0.000 0.765 112 K HN 0.336 nan 8.250 nan 0.000 0.474 113 A N -0.732 122.090 122.820 0.003 0.000 5.950 113 A HA -0.236 4.084 4.320 -0.000 0.000 0.259 113 A C 1.245 178.829 177.584 0.001 0.000 2.176 113 A CA 0.834 52.872 52.037 0.001 0.000 0.709 113 A CB -2.056 16.944 19.000 -0.000 0.000 1.054 113 A HN 0.565 nan 8.150 nan 0.000 0.357 114 A N -1.154 121.665 122.820 -0.001 0.000 2.239 114 A HA 0.227 4.547 4.320 -0.000 0.000 0.209 114 A C 1.303 178.886 177.584 -0.001 0.000 1.171 114 A CA 1.982 54.018 52.037 -0.002 0.000 0.768 114 A CB -0.894 18.104 19.000 -0.004 0.000 0.790 114 A HN 1.184 nan 8.150 nan 0.000 0.478 115 D N -0.506 119.895 120.400 0.001 0.000 2.332 115 D HA -0.168 4.472 4.640 -0.000 0.000 0.209 115 D C 0.804 177.106 176.300 0.003 0.000 0.988 115 D CA 1.281 55.283 54.000 0.003 0.000 0.912 115 D CB -0.120 40.685 40.800 0.008 0.000 0.899 115 D HN 0.471 nan 8.370 nan 0.000 0.477 116 M N -0.230 119.371 119.600 0.002 0.000 2.720 116 M HA 0.135 4.615 4.480 -0.000 0.000 0.250 116 M C -0.684 175.616 176.300 0.001 0.000 1.280 116 M CA -0.201 55.100 55.300 0.002 0.000 0.579 116 M CB 1.595 34.197 32.600 0.003 0.000 1.469 116 M HN -0.297 nan 8.290 nan 0.000 0.416 117 T N 0.862 115.416 114.554 -0.001 0.000 4.219 117 T HA 0.224 4.574 4.350 -0.000 0.000 0.263 117 T C 1.021 175.721 174.700 -0.001 0.000 1.217 117 T CA -0.303 61.796 62.100 -0.001 0.000 1.145 117 T CB -0.431 68.435 68.868 -0.002 0.000 1.298 117 T HN 0.646 nan 8.240 nan 0.000 0.999 118 G N 0.727 109.527 108.800 0.000 0.000 2.594 118 G HA2 0.410 4.370 3.960 -0.000 0.000 0.243 118 G HA3 0.410 4.370 3.960 -0.000 0.000 0.243 118 G C 1.175 176.075 174.900 0.000 0.000 1.229 118 G CA -0.383 44.717 45.100 0.000 0.000 0.843 118 G HN 0.575 nan 8.290 nan 0.000 0.578 119 A N 0.845 123.665 122.820 0.000 0.000 1.948 119 A HA 0.081 4.401 4.320 -0.000 0.000 0.220 119 A C 1.076 178.660 177.584 0.000 0.000 1.177 119 A CA 2.286 54.323 52.037 0.000 0.000 0.636 119 A CB -0.549 18.452 19.000 0.000 0.000 0.815 119 A HN 0.939 nan 8.150 nan 0.000 0.449 120 D N -4.915 115.485 120.400 0.000 0.000 2.639 120 D HA 0.332 4.972 4.640 -0.000 0.000 0.271 120 D C 0.426 176.727 176.300 0.001 0.000 1.254 120 D CA -0.747 53.253 54.000 0.000 0.000 0.810 120 D CB 0.015 40.815 40.800 0.000 0.000 1.351 120 D HN -0.182 nan 8.370 nan 0.000 0.427 121 I N 0.385 120.955 120.570 0.000 0.000 2.286 121 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 121 I C 1.467 177.584 176.117 0.001 0.000 1.115 121 I CA 1.593 62.894 61.300 0.001 0.000 1.392 121 I CB -0.675 37.325 38.000 0.000 0.000 1.065 121 I HN 0.545 nan 8.210 nan 0.000 0.418 122 E N 0.329 120.529 120.200 0.001 0.000 2.265 122 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 122 E C 2.077 178.678 176.600 0.001 0.000 0.996 122 E CA 1.009 57.410 56.400 0.001 0.000 0.832 122 E CB 0.052 29.753 29.700 0.001 0.000 0.756 122 E HN 0.548 nan 8.360 nan 0.000 0.491 123 A N 1.378 124.198 122.820 0.001 0.000 1.850 123 A HA -0.083 4.236 4.320 -0.000 0.000 0.212 123 A C 2.130 179.715 177.584 0.002 0.000 1.208 123 A CA 0.791 52.829 52.037 0.002 0.000 0.609 123 A CB -0.526 18.474 19.000 0.001 0.000 0.860 123 A HN 0.201 nan 8.150 nan 0.000 0.448 124 M N -0.323 119.278 119.600 0.002 0.000 2.124 124 M HA -0.250 4.230 4.480 -0.000 0.000 0.253 124 M C 2.123 178.425 176.300 0.003 0.000 1.077 124 M CA 2.591 57.892 55.300 0.002 0.000 1.085 124 M CB -0.499 32.102 32.600 0.002 0.000 1.320 124 M HN 0.444 nan 8.290 nan 0.000 0.404 125 T N 0.188 114.743 114.554 0.002 0.000 2.869 125 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 125 T C 1.508 176.210 174.700 0.003 0.000 1.082 125 T CA 1.351 63.453 62.100 0.003 0.000 1.123 125 T CB -0.246 68.624 68.868 0.002 0.000 0.856 125 T HN 0.455 nan 8.240 nan 0.000 0.499 126 R N 1.086 121.588 120.500 0.003 0.000 2.236 126 R HA 0.085 4.425 4.340 -0.000 0.000 0.208 126 R C 2.787 179.089 176.300 0.004 0.000 1.036 126 R CA 1.134 57.236 56.100 0.003 0.000 1.001 126 R CB -0.983 29.319 30.300 0.003 0.000 0.896 126 R HN 0.650 nan 8.270 nan 0.000 0.464 127 S N 1.482 117.184 115.700 0.004 0.000 2.359 127 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 127 S C 2.077 176.680 174.600 0.005 0.000 1.035 127 S CA 0.962 59.164 58.200 0.005 0.000 1.018 127 S CB -0.311 62.892 63.200 0.005 0.000 0.876 127 S HN 0.040 nan 8.310 nan 0.000 0.448 128 I N 2.541 123.114 120.570 0.005 0.000 2.163 128 I HA -0.149 4.021 4.170 -0.000 0.000 0.243 128 I C 2.832 178.952 176.117 0.005 0.000 1.085 128 I CA 1.578 62.882 61.300 0.006 0.000 1.347 128 I CB -1.655 36.348 38.000 0.005 0.000 1.044 128 I HN 0.478 nan 8.210 nan 0.000 0.408 129 E N 0.889 121.091 120.200 0.004 0.000 2.070 129 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 129 E C 2.271 178.874 176.600 0.004 0.000 1.004 129 E CA 1.706 58.108 56.400 0.004 0.000 0.805 129 E CB -0.178 29.523 29.700 0.003 0.000 0.744 129 E HN 0.544 nan 8.360 nan 0.000 0.451 130 G N -0.689 108.114 108.800 0.004 0.000 2.404 130 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.213 130 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.213 130 G C 1.589 176.491 174.900 0.004 0.000 1.189 130 G CA 1.014 46.116 45.100 0.004 0.000 0.796 130 G HN 0.323 nan 8.290 nan 0.000 0.532 131 T N 0.989 115.546 114.554 0.005 0.000 2.977 131 T HA 0.106 4.455 4.350 -0.000 0.000 0.271 131 T C 2.521 177.224 174.700 0.005 0.000 1.105 131 T CA 1.741 63.844 62.100 0.005 0.000 1.116 131 T CB -0.367 68.505 68.868 0.006 0.000 0.878 131 T HN 0.297 nan 8.240 nan 0.000 0.509 132 A N 1.556 124.379 122.820 0.005 0.000 1.873 132 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 132 A C 2.409 179.995 177.584 0.004 0.000 1.186 132 A CA 1.165 53.205 52.037 0.004 0.000 0.616 132 A CB -0.526 18.476 19.000 0.004 0.000 0.823 132 A HN 0.512 nan 8.150 nan 0.000 0.442 133 R N 0.069 120.571 120.500 0.003 0.000 2.170 133 R HA -0.119 4.221 4.340 -0.000 0.000 0.242 133 R C 2.382 178.684 176.300 0.003 0.000 1.145 133 R CA 1.526 57.628 56.100 0.003 0.000 0.984 133 R CB -0.369 29.933 30.300 0.003 0.000 0.869 133 R HN 0.564 nan 8.270 nan 0.000 0.455 134 S N 1.458 117.160 115.700 0.003 0.000 2.325 134 S HA -0.135 4.335 4.470 -0.000 0.000 0.213 134 S C 2.029 176.631 174.600 0.003 0.000 1.031 134 S CA 1.471 59.673 58.200 0.003 0.000 0.984 134 S CB -0.278 62.925 63.200 0.004 0.000 0.939 134 S HN 0.405 nan 8.310 nan 0.000 0.438 135 M N 0.724 120.326 119.600 0.004 0.000 2.252 135 M HA -0.026 4.454 4.480 -0.000 0.000 0.257 135 M C 1.298 177.600 176.300 0.003 0.000 1.077 135 M CA 1.984 57.286 55.300 0.004 0.000 1.066 135 M CB -0.832 31.770 32.600 0.004 0.000 1.380 135 M HN 0.462 nan 8.290 nan 0.000 0.412 136 G N 1.298 110.100 108.800 0.003 0.000 2.165 136 G HA2 0.048 4.008 3.960 -0.000 0.000 0.144 136 G HA3 0.048 4.008 3.960 -0.000 0.000 0.144 136 G C -0.408 174.493 174.900 0.003 0.000 1.049 136 G CA -0.468 44.633 45.100 0.003 0.000 0.741 136 G HN 0.401 nan 8.290 nan 0.000 0.493 137 L N 0.964 122.189 121.223 0.003 0.000 2.307 137 L HA 0.570 4.910 4.340 -0.000 0.000 0.282 137 L C 0.743 177.614 176.870 0.003 0.000 1.051 137 L CA -1.216 53.626 54.840 0.003 0.000 0.804 137 L CB 1.891 43.952 42.059 0.003 0.000 1.197 137 L HN -0.110 nan 8.230 nan 0.000 0.431 138 V N 4.439 124.355 119.914 0.002 0.000 2.381 138 V HA 0.013 4.133 4.120 -0.000 0.000 0.257 138 V C 0.545 176.640 176.094 0.002 0.000 1.057 138 V CA -0.453 61.848 62.300 0.002 0.000 1.013 138 V CB 0.840 32.664 31.823 0.002 0.000 1.069 138 V HN 0.538 nan 8.190 nan 0.000 0.484 139 V N 2.950 122.865 119.914 0.002 0.000 2.740 139 V HA 0.434 4.553 4.120 -0.000 0.000 0.303 139 V C 0.012 176.107 176.094 0.002 0.000 1.054 139 V CA -0.305 61.997 62.300 0.002 0.000 1.106 139 V CB 0.904 32.728 31.823 0.002 0.000 0.957 139 V HN 0.882 nan 8.190 nan 0.000 0.486 140 E N 1.770 121.971 120.200 0.002 0.000 2.312 140 E HA 0.504 4.853 4.350 -0.000 0.000 0.267 140 E C -1.145 175.456 176.600 0.002 0.000 0.894 140 E CA -0.720 55.681 56.400 0.002 0.000 0.773 140 E CB 2.151 31.852 29.700 0.002 0.000 1.241 140 E HN 0.977 nan 8.360 nan 0.000 0.432 141 D N 0.000 120.401 120.400 0.001 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.001 54.000 0.001 0.000 0.868 141 D CB 0.000 40.801 40.800 0.001 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683