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 2hi7_1_B DATA FIRST_RESID 14 DATA SEQUENCE AWLLMAFTAL ALELTALWFQ HVMLLKPCVL CIYERVALFG VLGAALIGAI DATA SEQUENCE APKTPLRYVA MVIWLYSAFR GVQLTYEHTM LQLYPSPFAT CDFMVRFPEW DATA SEQUENCE LPLDKWVPQV FVAXXXXXXX XXXXXXXXMP QWLLGIFIAY LIVAVLVVI 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.654 177.584 0.116 0.000 1.274 14 A CA 0.000 52.088 52.037 0.085 0.000 0.836 14 A CB 0.000 19.065 19.000 0.109 0.000 0.831 15 W N 1.223 122.468 121.300 -0.093 0.000 2.270 15 W HA -0.395 4.265 4.660 -0.000 0.000 0.359 15 W C 2.197 178.590 176.519 -0.210 0.000 1.552 15 W CA 3.125 60.403 57.345 -0.111 0.000 1.537 15 W CB -1.250 28.145 29.460 -0.108 0.000 1.016 15 W HN 0.443 nan 8.180 nan 0.000 0.470 16 L N -0.949 120.206 121.223 -0.114 0.000 1.955 16 L HA -0.280 4.060 4.340 -0.000 0.000 0.213 16 L C 2.466 178.875 176.870 -0.770 0.000 1.072 16 L CA 1.842 56.234 54.840 -0.747 0.000 0.755 16 L CB -1.532 39.820 42.059 -1.179 0.000 0.888 16 L HN 0.076 nan 8.230 nan 0.000 0.432 17 L N -1.168 119.780 121.223 -0.459 0.000 2.137 17 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 17 L C 2.524 179.351 176.870 -0.072 0.000 1.085 17 L CA 1.400 56.133 54.840 -0.179 0.000 0.760 17 L CB -0.545 41.479 42.059 -0.058 0.000 0.893 17 L HN 0.345 nan 8.230 nan 0.000 0.434 18 M N -0.492 119.057 119.600 -0.085 0.000 2.102 18 M HA -0.037 4.443 4.480 -0.000 0.000 0.259 18 M C 2.625 178.857 176.300 -0.112 0.000 1.083 18 M CA 1.682 56.923 55.300 -0.099 0.000 1.141 18 M CB -0.506 32.054 32.600 -0.067 0.000 1.318 18 M HN 0.220 nan 8.290 nan 0.000 0.421 19 A N 0.689 123.437 122.820 -0.119 0.000 1.884 19 A HA -0.221 4.098 4.320 -0.000 0.000 0.219 19 A C 1.980 179.634 177.584 0.117 0.000 1.197 19 A CA 1.947 53.948 52.037 -0.060 0.000 0.637 19 A CB -1.264 17.710 19.000 -0.044 0.000 0.827 19 A HN 0.434 nan 8.150 nan 0.000 0.450 20 F N -0.082 119.837 119.950 -0.052 0.000 2.063 20 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 20 F C 2.943 178.710 175.800 -0.056 0.000 1.109 20 F CA 1.708 59.687 58.000 -0.036 0.000 1.212 20 F CB -1.534 37.463 39.000 -0.005 0.000 0.973 20 F HN 0.281 nan 8.300 nan 0.000 0.480 21 T N -0.626 114.009 114.554 0.134 0.000 2.937 21 T HA 0.113 4.463 4.350 -0.000 0.000 0.260 21 T C 2.129 176.768 174.700 -0.102 0.000 1.051 21 T CA 0.989 63.090 62.100 0.003 0.000 1.141 21 T CB -0.422 68.424 68.868 -0.037 0.000 0.879 21 T HN 0.196 nan 8.240 nan 0.000 0.459 22 A N 1.665 124.393 122.820 -0.152 0.000 1.849 22 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 22 A C 2.230 179.702 177.584 -0.187 0.000 1.202 22 A CA 1.900 53.804 52.037 -0.222 0.000 0.629 22 A CB -1.212 17.638 19.000 -0.250 0.000 0.834 22 A HN 0.552 nan 8.150 nan 0.000 0.447 23 L N -0.729 120.405 121.223 -0.148 0.000 1.978 23 L HA -0.295 4.045 4.340 -0.000 0.000 0.218 23 L C 2.911 179.734 176.870 -0.078 0.000 1.075 23 L CA 1.581 56.340 54.840 -0.135 0.000 0.767 23 L CB -0.604 41.402 42.059 -0.087 0.000 0.890 23 L HN 0.449 nan 8.230 nan 0.000 0.434 24 A N -1.249 121.555 122.820 -0.026 0.000 2.272 24 A HA -0.037 4.283 4.320 -0.000 0.000 0.213 24 A C 1.934 179.545 177.584 0.046 0.000 1.183 24 A CA 1.391 53.445 52.037 0.028 0.000 0.719 24 A CB -0.431 18.594 19.000 0.042 0.000 0.771 24 A HN 0.500 nan 8.150 nan 0.000 0.484 25 L N -3.379 117.849 121.223 0.007 0.000 2.815 25 L HA 0.128 4.467 4.340 -0.000 0.000 0.241 25 L C 1.978 178.898 176.870 0.084 0.000 1.047 25 L CA 0.239 55.106 54.840 0.044 0.000 0.939 25 L CB -0.336 41.717 42.059 -0.011 0.000 1.490 25 L HN 0.187 nan 8.230 nan 0.000 0.510 26 E N 1.320 121.544 120.200 0.039 0.000 2.048 26 E HA -0.258 4.091 4.350 -0.000 0.000 0.202 26 E C 2.043 178.746 176.600 0.171 0.000 1.021 26 E CA 1.918 58.411 56.400 0.155 0.000 0.825 26 E CB -0.220 29.331 29.700 -0.247 0.000 0.756 26 E HN 0.386 nan 8.360 nan 0.000 0.454 27 L N 0.154 121.389 121.223 0.020 0.000 2.179 27 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 27 L C 2.533 179.389 176.870 -0.024 0.000 1.096 27 L CA 0.850 55.653 54.840 -0.061 0.000 0.779 27 L CB -0.395 41.528 42.059 -0.228 0.000 0.922 27 L HN 0.107 nan 8.230 nan 0.000 0.443 28 T N 0.317 114.920 114.554 0.083 0.000 2.737 28 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 28 T C 2.032 176.884 174.700 0.253 0.000 1.040 28 T CA 1.498 63.717 62.100 0.197 0.000 1.142 28 T CB -0.174 68.857 68.868 0.272 0.000 0.861 28 T HN 0.470 nan 8.240 nan 0.000 0.456 29 A N 1.057 123.991 122.820 0.189 0.000 1.828 29 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 29 A C 2.222 179.844 177.584 0.063 0.000 1.203 29 A CA 1.289 53.428 52.037 0.170 0.000 0.614 29 A CB -1.021 18.078 19.000 0.165 0.000 0.844 29 A HN 0.424 nan 8.150 nan 0.000 0.445 30 L N -2.581 118.666 121.223 0.040 0.000 1.924 30 L HA -0.270 4.070 4.340 -0.000 0.000 0.222 30 L C 2.469 179.228 176.870 -0.184 0.000 1.081 30 L CA 2.184 57.019 54.840 -0.009 0.000 0.780 30 L CB -0.878 41.235 42.059 0.090 0.000 0.891 30 L HN 0.692 nan 8.230 nan 0.000 0.434 31 W N -0.631 120.453 121.300 -0.361 0.000 2.159 31 W HA -0.380 4.280 4.660 0.001 0.000 0.334 31 W C 2.192 178.358 176.519 -0.588 0.000 1.387 31 W CA 1.547 58.518 57.345 -0.624 0.000 1.454 31 W CB -0.268 28.353 29.460 -1.397 0.000 1.080 31 W HN 0.166 nan 8.180 nan 0.000 0.498 32 F N -2.785 117.230 119.950 0.108 0.000 2.680 32 F HA 0.080 4.608 4.527 0.001 0.000 0.290 32 F C 2.164 177.843 175.800 -0.201 0.000 1.114 32 F CA 0.082 58.077 58.000 -0.008 0.000 1.333 32 F CB -1.089 37.934 39.000 0.038 0.000 1.091 32 F HN -0.303 nan 8.300 nan 0.000 0.606 33 Q N 0.795 120.458 119.800 -0.228 0.000 2.188 33 Q HA -0.298 4.042 4.340 -0.000 0.000 0.217 33 Q C 1.819 177.734 176.000 -0.142 0.000 1.018 33 Q CA 2.544 58.210 55.803 -0.229 0.000 0.910 33 Q CB -0.441 28.127 28.738 -0.283 0.000 0.979 33 Q HN 0.614 nan 8.270 nan 0.000 0.413 34 H N -2.078 117.097 119.070 0.175 0.000 2.486 34 H HA 0.088 4.644 4.556 -0.000 0.000 0.287 34 H C 2.207 177.632 175.328 0.162 0.000 1.010 34 H CA 1.034 57.174 56.048 0.153 0.000 1.324 34 H CB -0.219 29.629 29.762 0.143 0.000 1.446 34 H HN 0.107 nan 8.280 nan 0.000 0.537 35 V N 1.641 121.689 119.914 0.223 0.000 2.427 35 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 35 V C 2.157 178.342 176.094 0.151 0.000 1.051 35 V CA 1.266 63.693 62.300 0.213 0.000 1.048 35 V CB -0.676 31.316 31.823 0.281 0.000 0.666 35 V HN 0.223 nan 8.190 nan 0.000 0.456 36 M N -0.170 119.513 119.600 0.139 0.000 2.826 36 M HA 0.033 4.513 4.480 -0.000 0.000 0.217 36 M C 1.063 177.422 176.300 0.097 0.000 1.049 36 M CA 0.730 56.093 55.300 0.105 0.000 1.052 36 M CB -0.880 31.783 32.600 0.105 0.000 1.709 36 M HN 0.286 nan 8.290 nan 0.000 0.529 37 L N -1.945 119.343 121.223 0.110 0.000 3.727 37 L HA -0.364 3.976 4.340 -0.000 0.000 0.053 37 L C 0.416 177.358 176.870 0.121 0.000 4.196 37 L CA 1.238 56.143 54.840 0.109 0.000 0.843 37 L CB -1.105 41.004 42.059 0.083 0.000 3.418 37 L HN 0.427 nan 8.230 nan 0.000 0.804 38 L N -0.188 121.099 121.223 0.108 0.000 2.434 38 L HA 0.211 4.551 4.340 -0.000 0.000 0.255 38 L C -0.356 176.581 176.870 0.112 0.000 1.248 38 L CA -0.228 54.683 54.840 0.118 0.000 0.870 38 L CB 1.004 43.140 42.059 0.129 0.000 1.029 38 L HN 0.138 nan 8.230 nan 0.000 0.514 39 K N 2.980 123.434 120.400 0.090 0.000 2.401 39 K HA 0.283 4.603 4.320 -0.000 0.000 0.278 39 K C -2.001 174.631 176.600 0.054 0.000 1.018 39 K CA -1.176 55.154 56.287 0.072 0.000 0.981 39 K CB 0.779 33.313 32.500 0.056 0.000 0.933 39 K HN 0.163 nan 8.250 nan 0.000 0.477 40 P HA 0.141 nan 4.420 nan 0.000 0.274 40 P C -0.816 176.352 177.300 -0.221 0.000 1.237 40 P CA -0.507 62.540 63.100 -0.088 0.000 0.793 40 P CB 0.384 32.095 31.700 0.019 0.000 0.977 41 C N -1.272 117.744 119.300 -0.473 0.000 3.244 41 C HA 0.267 4.727 4.460 -0.000 0.000 0.442 41 C C 0.656 175.365 174.990 -0.469 0.000 0.949 41 C CA -0.717 58.101 59.018 -0.332 0.000 1.132 41 C CB 0.029 27.672 27.740 -0.162 0.000 1.561 41 C HN 0.346 nan 8.230 nan 0.000 0.639 42 V N 1.668 121.394 119.914 -0.313 0.000 3.572 42 V HA 0.074 4.194 4.120 -0.000 0.000 0.260 42 V C 1.865 177.925 176.094 -0.058 0.000 1.324 42 V CA 0.706 62.859 62.300 -0.244 0.000 1.068 42 V CB -0.164 31.587 31.823 -0.119 0.000 0.837 42 V HN 0.879 nan 8.190 nan 0.000 0.450 43 L N -0.618 120.627 121.223 0.037 0.000 2.072 43 L HA -0.028 4.312 4.340 -0.000 0.000 0.205 43 L C 2.382 179.305 176.870 0.090 0.000 1.079 43 L CA 1.350 56.310 54.840 0.200 0.000 0.752 43 L CB -1.193 40.993 42.059 0.213 0.000 0.906 43 L HN 0.383 nan 8.230 nan 0.000 0.436 44 C N 0.899 120.197 119.300 -0.005 0.000 2.250 44 C HA -0.401 4.059 4.460 -0.000 0.000 0.213 44 C C 2.763 177.686 174.990 -0.112 0.000 1.097 44 C CA 2.269 61.238 59.018 -0.080 0.000 1.755 44 C CB -1.213 26.421 27.740 -0.176 0.000 1.101 44 C HN 0.653 nan 8.230 nan 0.000 0.310 45 I N -0.471 119.961 120.570 -0.230 0.000 2.074 45 I HA -0.321 3.849 4.170 -0.000 0.000 0.238 45 I C 2.281 178.285 176.117 -0.188 0.000 1.037 45 I CA 3.039 64.174 61.300 -0.275 0.000 1.301 45 I CB -1.631 36.123 38.000 -0.410 0.000 1.016 45 I HN 0.736 nan 8.210 nan 0.000 0.400 46 Y N 1.719 121.967 120.300 -0.087 0.000 2.096 46 Y HA -0.306 4.244 4.550 -0.001 0.000 0.276 46 Y C 2.797 178.687 175.900 -0.018 0.000 1.209 46 Y CA 2.202 60.267 58.100 -0.058 0.000 1.137 46 Y CB -0.602 37.816 38.460 -0.069 0.000 0.956 46 Y HN 0.330 nan 8.280 nan 0.000 0.506 47 E N -0.320 119.956 120.200 0.127 0.000 2.076 47 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 47 E C 2.128 178.837 176.600 0.182 0.000 0.979 47 E CA 0.544 56.992 56.400 0.080 0.000 0.807 47 E CB -0.182 29.452 29.700 -0.110 0.000 0.761 47 E HN 0.412 nan 8.360 nan 0.000 0.454 48 R N 0.458 120.990 120.500 0.053 0.000 2.293 48 R HA -0.054 4.286 4.340 -0.000 0.000 0.219 48 R C 1.949 178.150 176.300 -0.165 0.000 1.091 48 R CA 0.465 56.506 56.100 -0.099 0.000 1.004 48 R CB 0.027 30.155 30.300 -0.287 0.000 0.865 48 R HN 0.063 nan 8.270 nan 0.000 0.469 49 V N -0.096 119.810 119.914 -0.013 0.000 2.949 49 V HA 0.048 4.168 4.120 -0.000 0.000 0.245 49 V C 1.901 178.086 176.094 0.152 0.000 1.086 49 V CA 1.137 63.472 62.300 0.058 0.000 1.097 49 V CB 0.439 32.307 31.823 0.075 0.000 0.762 49 V HN 0.296 nan 8.190 nan 0.000 0.470 50 A N -0.700 122.234 122.820 0.190 0.000 2.216 50 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 50 A C 1.921 179.652 177.584 0.244 0.000 1.160 50 A CA 1.158 53.334 52.037 0.232 0.000 0.725 50 A CB -0.222 18.941 19.000 0.271 0.000 0.784 50 A HN 0.509 nan 8.150 nan 0.000 0.472 51 L N -2.225 119.148 121.223 0.251 0.000 2.292 51 L HA 0.124 4.464 4.340 -0.000 0.000 0.196 51 L C 1.958 179.010 176.870 0.303 0.000 1.246 51 L CA 0.378 55.365 54.840 0.245 0.000 0.864 51 L CB -0.564 41.719 42.059 0.374 0.000 1.044 51 L HN 0.319 nan 8.230 nan 0.000 0.504 52 F N 0.789 120.739 119.950 0.001 0.000 2.287 52 F HA -0.135 4.391 4.527 -0.001 0.000 0.301 52 F C 2.303 178.102 175.800 -0.001 0.000 1.069 52 F CA 0.914 58.906 58.000 -0.014 0.000 1.372 52 F CB -1.853 37.149 39.000 0.003 0.000 1.056 52 F HN 0.155 nan 8.300 nan 0.000 0.523 53 G N -0.473 108.460 108.800 0.222 0.000 2.422 53 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.218 53 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.218 53 G C 1.664 176.624 174.900 0.101 0.000 1.140 53 G CA 1.210 46.398 45.100 0.147 0.000 0.775 53 G HN 0.300 nan 8.290 nan 0.000 0.545 54 V N 0.757 120.712 119.914 0.068 0.000 2.599 54 V HA 0.097 4.217 4.120 -0.000 0.000 0.237 54 V C 2.717 178.777 176.094 -0.057 0.000 1.081 54 V CA 0.856 63.156 62.300 0.001 0.000 1.107 54 V CB -0.753 31.020 31.823 -0.083 0.000 0.808 54 V HN 0.288 nan 8.190 nan 0.000 0.486 55 L N 1.475 122.625 121.223 -0.121 0.000 1.951 55 L HA -0.080 4.259 4.340 -0.000 0.000 0.222 55 L C 2.735 179.496 176.870 -0.183 0.000 1.078 55 L CA 2.307 57.035 54.840 -0.187 0.000 0.778 55 L CB -1.968 39.946 42.059 -0.242 0.000 0.893 55 L HN 0.418 nan 8.230 nan 0.000 0.436 56 G N 0.014 108.701 108.800 -0.188 0.000 2.681 56 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 56 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 56 G C 1.257 176.060 174.900 -0.161 0.000 1.210 56 G CA 1.147 46.132 45.100 -0.193 0.000 0.783 56 G HN 0.584 nan 8.290 nan 0.000 0.609 57 A N -0.147 122.633 122.820 -0.067 0.000 2.734 57 A HA 0.747 5.067 4.320 -0.000 0.000 0.279 57 A C 1.559 179.165 177.584 0.036 0.000 1.386 57 A CA 1.103 53.127 52.037 -0.021 0.000 0.987 57 A CB -0.268 18.746 19.000 0.024 0.000 1.041 57 A HN 0.955 nan 8.150 nan 0.000 0.569 58 A N -1.074 121.757 122.820 0.019 0.000 2.048 58 A HA 0.356 4.676 4.320 -0.000 0.000 0.197 58 A C 1.600 179.214 177.584 0.049 0.000 1.486 58 A CA 0.325 52.495 52.037 0.222 0.000 1.029 58 A CB -0.174 19.075 19.000 0.415 0.000 1.101 58 A HN 0.383 nan 8.150 nan 0.000 0.470 59 L N 0.273 121.334 121.223 -0.270 0.000 1.937 59 L HA -0.097 4.242 4.340 -0.000 0.000 0.213 59 L C 2.183 178.518 176.870 -0.892 0.000 1.077 59 L CA 1.701 56.018 54.840 -0.872 0.000 0.758 59 L CB -0.937 40.458 42.059 -1.107 0.000 0.888 59 L HN 0.278 nan 8.230 nan 0.000 0.433 60 I N 0.486 120.668 120.570 -0.647 0.000 2.657 60 I HA -0.176 3.994 4.170 -0.000 0.000 0.261 60 I C 2.402 178.553 176.117 0.056 0.000 1.212 60 I CA 0.803 62.014 61.300 -0.150 0.000 1.453 60 I CB -1.188 36.741 38.000 -0.117 0.000 1.092 60 I HN 0.346 nan 8.210 nan 0.000 0.452 61 G N 1.063 109.872 108.800 0.016 0.000 2.942 61 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.199 61 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.199 61 G C 1.413 176.336 174.900 0.037 0.000 1.440 61 G CA 1.099 46.231 45.100 0.054 0.000 0.815 61 G HN 0.492 nan 8.290 nan 0.000 0.675 62 A N -1.567 121.250 122.820 -0.005 0.000 2.312 62 A HA 0.456 4.776 4.320 -0.000 0.000 0.215 62 A C 2.080 179.630 177.584 -0.057 0.000 1.256 62 A CA 0.206 52.193 52.037 -0.083 0.000 0.966 62 A CB 0.264 19.144 19.000 -0.200 0.000 1.053 62 A HN 0.271 nan 8.150 nan 0.000 0.510 63 I N 0.266 120.852 120.570 0.026 0.000 2.315 63 I HA 0.108 4.278 4.170 -0.000 0.000 0.248 63 I C 1.597 177.884 176.117 0.283 0.000 1.117 63 I CA 1.139 62.516 61.300 0.128 0.000 1.404 63 I CB -0.718 37.420 38.000 0.230 0.000 1.071 63 I HN 0.459 nan 8.210 nan 0.000 0.419 64 A N 0.316 123.484 122.820 0.581 0.000 6.807 64 A HA -0.224 4.096 4.320 -0.000 0.000 0.291 64 A C -1.414 176.321 177.584 0.251 0.000 2.085 64 A CA 0.504 52.818 52.037 0.463 0.000 0.945 64 A CB -2.199 16.886 19.000 0.141 0.000 1.037 64 A HN 0.263 nan 8.150 nan 0.000 0.429 65 P HA -0.013 nan 4.420 nan 0.000 0.226 65 P C 0.220 177.420 177.300 -0.166 0.000 1.146 65 P CA 1.838 64.896 63.100 -0.071 0.000 0.773 65 P CB 0.012 31.731 31.700 0.032 0.000 0.772 66 K N -2.232 118.092 120.400 -0.126 0.000 2.502 66 K HA 0.344 4.663 4.320 -0.000 0.000 0.257 66 K C 0.331 176.853 176.600 -0.131 0.000 0.938 66 K CA -0.353 55.852 56.287 -0.136 0.000 0.819 66 K CB 1.758 34.203 32.500 -0.091 0.000 1.333 66 K HN -0.250 nan 8.250 nan 0.000 0.434 67 T N -2.961 111.512 114.554 -0.135 0.000 3.129 67 T HA 0.207 4.556 4.350 -0.000 0.000 0.267 67 T C -1.804 172.840 174.700 -0.093 0.000 1.018 67 T CA -0.463 61.566 62.100 -0.119 0.000 0.903 67 T CB -0.203 68.586 68.868 -0.131 0.000 1.067 67 T HN 0.311 nan 8.240 nan 0.000 0.549 68 P HA 0.525 nan 4.420 nan 0.000 0.248 68 P C -0.441 176.821 177.300 -0.063 0.000 1.708 68 P CA -0.221 62.843 63.100 -0.060 0.000 1.062 68 P CB -0.132 31.540 31.700 -0.046 0.000 1.562 69 L N -0.198 120.952 121.223 -0.122 0.000 2.338 69 L HA 0.305 4.645 4.340 -0.000 0.000 0.264 69 L C 0.323 176.965 176.870 -0.380 0.000 1.502 69 L CA -0.014 54.677 54.840 -0.248 0.000 0.751 69 L CB 0.480 42.368 42.059 -0.286 0.000 0.926 69 L HN -0.278 nan 8.230 nan 0.000 0.528 70 R N 0.461 120.825 120.500 -0.226 0.000 2.555 70 R HA 0.122 4.462 4.340 -0.000 0.000 0.272 70 R C 0.421 176.611 176.300 -0.183 0.000 1.089 70 R CA 0.289 56.265 56.100 -0.206 0.000 1.126 70 R CB -0.015 30.198 30.300 -0.146 0.000 1.250 70 R HN 0.668 nan 8.270 nan 0.000 0.551 71 Y N -4.000 116.239 120.300 -0.101 0.000 2.481 71 Y HA 0.203 4.753 4.550 -0.000 0.000 0.258 71 Y C 1.491 177.335 175.900 -0.094 0.000 1.103 71 Y CA -0.420 57.618 58.100 -0.103 0.000 1.287 71 Y CB -0.274 38.142 38.460 -0.073 0.000 1.108 71 Y HN -0.245 nan 8.280 nan 0.000 0.529 72 V N 1.173 120.963 119.914 -0.207 0.000 2.515 72 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 72 V C 2.701 178.767 176.094 -0.047 0.000 1.058 72 V CA 1.823 64.081 62.300 -0.070 0.000 1.064 72 V CB -1.097 30.635 31.823 -0.153 0.000 0.675 72 V HN 0.605 nan 8.190 nan 0.000 0.461 73 A N -0.563 122.176 122.820 -0.135 0.000 1.897 73 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 73 A C 2.247 179.689 177.584 -0.237 0.000 1.181 73 A CA 1.869 53.787 52.037 -0.198 0.000 0.620 73 A CB -0.485 18.247 19.000 -0.445 0.000 0.821 73 A HN 0.468 nan 8.150 nan 0.000 0.443 74 M N -0.136 119.319 119.600 -0.242 0.000 2.195 74 M HA -0.157 4.322 4.480 -0.000 0.000 0.260 74 M C 1.753 178.044 176.300 -0.015 0.000 1.066 74 M CA 1.705 56.941 55.300 -0.107 0.000 1.089 74 M CB -0.182 32.375 32.600 -0.071 0.000 1.377 74 M HN 0.242 nan 8.290 nan 0.000 0.411 75 V N 0.100 119.997 119.914 -0.028 0.000 2.323 75 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 75 V C 2.120 178.183 176.094 -0.052 0.000 1.041 75 V CA 1.657 63.901 62.300 -0.093 0.000 1.025 75 V CB -0.496 31.297 31.823 -0.050 0.000 0.656 75 V HN 0.480 nan 8.190 nan 0.000 0.451 76 I N -1.328 119.295 120.570 0.088 0.000 2.756 76 I HA -0.203 3.967 4.170 -0.000 0.000 0.262 76 I C 1.802 178.145 176.117 0.377 0.000 1.225 76 I CA 1.326 62.753 61.300 0.211 0.000 1.472 76 I CB -0.119 38.021 38.000 0.234 0.000 1.094 76 I HN 0.421 nan 8.210 nan 0.000 0.454 77 W N -0.357 120.923 121.300 -0.033 0.000 3.211 77 W HA 0.213 4.873 4.660 0.000 0.000 0.292 77 W C 1.812 178.314 176.519 -0.027 0.000 1.268 77 W CA -0.323 57.024 57.345 0.003 0.000 1.702 77 W CB -0.666 28.806 29.460 0.019 0.000 1.092 77 W HN 0.004 nan 8.180 nan 0.000 0.643 78 L N -0.751 120.491 121.223 0.032 0.000 1.913 78 L HA -0.224 4.116 4.340 -0.000 0.000 0.217 78 L C 1.896 178.570 176.870 -0.327 0.000 1.086 78 L CA 1.697 56.352 54.840 -0.308 0.000 0.772 78 L CB -0.987 40.684 42.059 -0.646 0.000 0.887 78 L HN -0.081 nan 8.230 nan 0.000 0.432 79 Y N 0.020 120.213 120.300 -0.179 0.000 2.688 79 Y HA -0.136 4.414 4.550 -0.001 0.000 0.311 79 Y C 2.342 178.287 175.900 0.074 0.000 1.185 79 Y CA -0.200 57.838 58.100 -0.104 0.000 1.336 79 Y CB -0.447 37.987 38.460 -0.044 0.000 1.015 79 Y HN 0.381 nan 8.280 nan 0.000 0.522 80 S N 1.194 117.019 115.700 0.209 0.000 2.154 80 S HA -0.111 4.359 4.470 -0.000 0.000 0.154 80 S C 2.156 176.892 174.600 0.227 0.000 1.392 80 S CA 0.328 58.625 58.200 0.162 0.000 2.418 80 S CB -0.744 62.463 63.200 0.012 0.000 0.325 80 S HN 0.271 nan 8.310 nan 0.000 0.348 81 A N -0.122 122.802 122.820 0.173 0.000 2.259 81 A HA 0.158 4.478 4.320 -0.000 0.000 0.212 81 A C 1.697 179.470 177.584 0.315 0.000 1.178 81 A CA 0.569 52.747 52.037 0.236 0.000 0.734 81 A CB -1.381 17.701 19.000 0.138 0.000 0.774 81 A HN 0.624 nan 8.150 nan 0.000 0.481 82 F N 0.108 120.148 119.950 0.150 0.000 2.024 82 F HA -0.337 4.190 4.527 -0.000 0.000 0.296 82 F C 2.718 178.610 175.800 0.153 0.000 1.137 82 F CA 2.374 60.470 58.000 0.159 0.000 1.200 82 F CB -0.115 39.003 39.000 0.198 0.000 0.954 82 F HN 0.200 nan 8.300 nan 0.000 0.497 83 R N -0.231 120.491 120.500 0.370 0.000 2.082 83 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 83 R C 2.503 178.913 176.300 0.184 0.000 1.136 83 R CA 1.276 57.509 56.100 0.221 0.000 0.935 83 R CB -1.432 28.983 30.300 0.191 0.000 0.842 83 R HN 0.492 nan 8.270 nan 0.000 0.430 84 G N 0.865 109.826 108.800 0.268 0.000 2.656 84 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.223 84 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.223 84 G C 1.433 176.494 174.900 0.269 0.000 1.130 84 G CA 1.535 46.889 45.100 0.425 0.000 0.758 84 G HN 0.182 nan 8.290 nan 0.000 0.608 85 V N 1.337 121.385 119.914 0.224 0.000 2.216 85 V HA -0.255 3.865 4.120 -0.000 0.000 0.242 85 V C 3.008 179.171 176.094 0.114 0.000 1.042 85 V CA 2.746 65.124 62.300 0.132 0.000 0.991 85 V CB -0.851 31.001 31.823 0.049 0.000 0.633 85 V HN 0.611 nan 8.190 nan 0.000 0.449 86 Q N 0.258 120.153 119.800 0.159 0.000 2.119 86 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 86 Q C 1.996 178.028 176.000 0.054 0.000 0.972 86 Q CA 1.470 57.393 55.803 0.200 0.000 0.847 86 Q CB -0.798 28.001 28.738 0.102 0.000 0.903 86 Q HN 0.492 nan 8.270 nan 0.000 0.433 87 L N 1.036 122.258 121.223 -0.002 0.000 2.064 87 L HA -0.274 4.066 4.340 -0.000 0.000 0.216 87 L C 2.381 179.192 176.870 -0.098 0.000 1.077 87 L CA 2.193 56.999 54.840 -0.057 0.000 0.766 87 L CB -1.418 40.604 42.059 -0.060 0.000 0.890 87 L HN 0.577 nan 8.230 nan 0.000 0.435 88 T N -3.770 110.647 114.554 -0.229 0.000 2.814 88 T HA -0.208 4.142 4.350 -0.000 0.000 0.254 88 T C 1.787 176.463 174.700 -0.041 0.000 1.037 88 T CA 0.703 62.625 62.100 -0.296 0.000 1.143 88 T CB -0.915 67.664 68.868 -0.482 0.000 0.866 88 T HN 0.340 nan 8.240 nan 0.000 0.431 89 Y N 2.578 122.798 120.300 -0.133 0.000 1.967 89 Y HA -0.406 4.143 4.550 -0.001 0.000 0.255 89 Y C 2.556 178.432 175.900 -0.040 0.000 1.197 89 Y CA 2.200 60.254 58.100 -0.077 0.000 1.088 89 Y CB -0.222 38.198 38.460 -0.067 0.000 0.917 89 Y HN 0.340 nan 8.280 nan 0.000 0.497 90 E N -0.770 119.426 120.200 -0.006 0.000 2.005 90 E HA -0.347 4.003 4.350 -0.000 0.000 0.198 90 E C 1.966 178.586 176.600 0.033 0.000 1.010 90 E CA 1.429 57.757 56.400 -0.120 0.000 0.825 90 E CB -0.759 28.860 29.700 -0.137 0.000 0.769 90 E HN 0.706 nan 8.360 nan 0.000 0.456 91 H N -0.180 118.844 119.070 -0.076 0.000 2.294 91 H HA -0.283 4.272 4.556 -0.001 0.000 0.282 91 H C 2.198 177.501 175.328 -0.041 0.000 1.128 91 H CA 2.305 58.314 56.048 -0.065 0.000 1.161 91 H CB -0.224 29.489 29.762 -0.082 0.000 1.354 91 H HN 0.112 nan 8.280 nan 0.000 0.474 92 T N -0.064 114.667 114.554 0.295 0.000 2.985 92 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 92 T C 2.048 176.816 174.700 0.113 0.000 1.076 92 T CA 0.876 63.099 62.100 0.204 0.000 1.135 92 T CB -0.121 68.780 68.868 0.054 0.000 0.890 92 T HN 0.290 nan 8.240 nan 0.000 0.480 93 M N 0.936 120.591 119.600 0.092 0.000 2.195 93 M HA -0.062 4.417 4.480 -0.000 0.000 0.260 93 M C 1.977 178.314 176.300 0.063 0.000 1.066 93 M CA 1.431 56.758 55.300 0.046 0.000 1.089 93 M CB -0.822 31.764 32.600 -0.024 0.000 1.377 93 M HN 0.366 nan 8.290 nan 0.000 0.411 94 L N -1.514 119.739 121.223 0.050 0.000 2.095 94 L HA -0.154 4.186 4.340 -0.000 0.000 0.204 94 L C 2.384 179.286 176.870 0.053 0.000 1.080 94 L CA 0.743 55.606 54.840 0.037 0.000 0.759 94 L CB -1.053 40.992 42.059 -0.024 0.000 0.914 94 L HN 0.151 nan 8.230 nan 0.000 0.439 95 Q N 0.506 120.337 119.800 0.052 0.000 2.268 95 Q HA -0.176 4.164 4.340 -0.000 0.000 0.210 95 Q C 1.903 177.932 176.000 0.049 0.000 0.988 95 Q CA 1.802 57.628 55.803 0.038 0.000 0.883 95 Q CB -0.048 28.727 28.738 0.061 0.000 0.911 95 Q HN 0.515 nan 8.270 nan 0.000 0.430 96 L N -2.658 118.629 121.223 0.106 0.000 2.803 96 L HA 0.195 4.535 4.340 -0.000 0.000 0.246 96 L C -0.364 176.580 176.870 0.124 0.000 1.100 96 L CA -0.131 54.780 54.840 0.117 0.000 0.919 96 L CB 0.705 42.862 42.059 0.164 0.000 1.285 96 L HN 0.043 nan 8.230 nan 0.000 0.522 97 Y N 1.598 121.883 120.300 -0.025 0.000 2.841 97 Y HA 0.283 4.833 4.550 -0.001 0.000 0.329 97 Y C -2.087 173.786 175.900 -0.046 0.000 1.062 97 Y CA -2.416 55.666 58.100 -0.030 0.000 1.281 97 Y CB 0.462 38.913 38.460 -0.016 0.000 1.147 97 Y HN 0.021 nan 8.280 nan 0.000 0.521 98 P HA 0.330 nan 4.420 nan 0.000 0.275 98 P C -0.774 176.469 177.300 -0.096 0.000 1.266 98 P CA -0.465 62.601 63.100 -0.057 0.000 0.793 98 P CB 1.117 32.763 31.700 -0.090 0.000 1.074 99 S N -0.470 115.138 115.700 -0.155 0.000 2.563 99 S HA 0.317 4.787 4.470 -0.000 0.000 0.279 99 S C -2.109 172.246 174.600 -0.408 0.000 1.155 99 S CA -0.525 57.485 58.200 -0.317 0.000 0.928 99 S CB 1.096 64.127 63.200 -0.282 0.000 1.107 99 S HN 0.280 nan 8.310 nan 0.000 0.462 100 P HA -0.075 nan 4.420 nan 0.000 0.210 100 P C 0.600 177.706 177.300 -0.323 0.000 1.185 100 P CA 1.147 64.001 63.100 -0.411 0.000 0.924 100 P CB -0.232 31.217 31.700 -0.419 0.000 0.786 101 F N -1.051 118.880 119.950 -0.032 0.000 2.463 101 F HA 0.452 4.979 4.527 -0.000 0.000 0.381 101 F C 0.672 176.445 175.800 -0.044 0.000 1.161 101 F CA -0.958 57.021 58.000 -0.035 0.000 1.388 101 F CB -1.863 37.117 39.000 -0.034 0.000 1.701 101 F HN -0.070 nan 8.300 nan 0.000 0.651 102 A N -0.020 122.840 122.820 0.067 0.000 2.535 102 A HA 0.935 5.255 4.320 -0.000 0.000 0.296 102 A C 0.018 177.596 177.584 -0.010 0.000 1.248 102 A CA -0.043 52.015 52.037 0.035 0.000 0.686 102 A CB 1.017 20.023 19.000 0.009 0.000 1.315 102 A HN 0.468 nan 8.150 nan 0.000 0.460 103 T N -3.680 110.857 114.554 -0.028 0.000 2.598 103 T HA 0.672 5.022 4.350 -0.000 0.000 0.289 103 T C -0.702 173.971 174.700 -0.045 0.000 1.056 103 T CA -0.141 61.940 62.100 -0.032 0.000 1.088 103 T CB 0.883 69.736 68.868 -0.025 0.000 1.519 103 T HN 2.494 nan 8.240 nan 0.000 0.488 104 C N 0.536 119.814 119.300 -0.037 0.000 3.181 104 C HA 0.695 5.155 4.460 -0.000 0.000 0.414 104 C C -1.445 173.536 174.990 -0.015 0.000 1.016 104 C CA -1.093 57.899 59.018 -0.045 0.000 1.287 104 C CB -0.586 27.127 27.740 -0.046 0.000 1.665 104 C HN 1.008 nan 8.230 nan 0.000 0.549 105 D N 0.588 120.979 120.400 -0.016 0.000 2.666 105 D HA 0.710 5.349 4.640 -0.000 0.000 0.252 105 D C -0.782 175.569 176.300 0.084 0.000 1.143 105 D CA -0.654 53.364 54.000 0.030 0.000 1.096 105 D CB 0.707 41.523 40.800 0.028 0.000 1.260 105 D HN 0.636 nan 8.370 nan 0.000 0.633 106 F N 0.221 120.149 119.950 -0.036 0.000 2.753 106 F HA 0.283 4.810 4.527 -0.001 0.000 0.379 106 F C -1.518 174.233 175.800 -0.081 0.000 1.419 106 F CA -0.333 57.635 58.000 -0.053 0.000 1.113 106 F CB 0.290 39.265 39.000 -0.041 0.000 2.071 106 F HN -0.076 nan 8.300 nan 0.000 0.563 107 M N 2.205 121.863 119.600 0.097 0.000 2.371 107 M HA 0.324 4.804 4.480 -0.000 0.000 0.287 107 M C -0.310 175.886 176.300 -0.174 0.000 1.149 107 M CA -0.682 54.614 55.300 -0.008 0.000 0.929 107 M CB 2.230 34.835 32.600 0.008 0.000 1.683 107 M HN -0.143 nan 8.290 nan 0.000 0.470 108 V N 3.571 123.325 119.914 -0.266 0.000 3.393 108 V HA 0.102 4.221 4.120 -0.000 0.000 0.296 108 V C 0.406 176.273 176.094 -0.379 0.000 1.204 108 V CA 0.519 62.560 62.300 -0.431 0.000 1.323 108 V CB -0.181 31.337 31.823 -0.509 0.000 1.017 108 V HN 0.975 nan 8.190 nan 0.000 0.511 109 R N 1.305 121.430 120.500 -0.624 0.000 3.329 109 R HA 0.422 4.762 4.340 -0.000 0.000 0.251 109 R C -2.175 173.592 176.300 -0.889 0.000 1.023 109 R CA -0.741 55.069 56.100 -0.484 0.000 1.009 109 R CB 0.410 30.598 30.300 -0.187 0.000 1.250 109 R HN 0.404 nan 8.270 nan 0.000 0.518 110 F N 1.624 121.579 119.950 0.008 0.000 3.228 110 F HA 0.308 4.834 4.527 -0.000 0.000 0.385 110 F C -1.782 174.062 175.800 0.073 0.000 1.247 110 F CA -1.589 56.437 58.000 0.043 0.000 1.211 110 F CB 2.163 41.188 39.000 0.042 0.000 1.719 110 F HN 0.371 nan 8.300 nan 0.000 0.630 111 P HA -0.093 nan 4.420 nan 0.000 0.310 111 P C 0.051 177.479 177.300 0.214 0.000 1.512 111 P CA 0.987 64.190 63.100 0.171 0.000 0.753 111 P CB -0.126 31.640 31.700 0.110 0.000 1.608 112 E N -3.846 116.529 120.200 0.292 0.000 2.866 112 E HA 0.094 4.444 4.350 -0.000 0.000 0.149 112 E C -0.863 176.000 176.600 0.439 0.000 0.884 112 E CA -0.675 55.907 56.400 0.305 0.000 1.393 112 E CB -0.961 28.851 29.700 0.187 0.000 0.986 112 E HN -0.152 nan 8.360 nan 0.000 0.440 113 W N 1.377 122.749 121.300 0.121 0.000 5.822 113 W HA -0.167 4.493 4.660 -0.000 0.000 0.422 113 W C -0.435 176.090 176.519 0.010 0.000 1.673 113 W CA -0.100 57.300 57.345 0.092 0.000 0.989 113 W CB -1.169 28.329 29.460 0.065 0.000 2.899 113 W HN 0.381 nan 8.180 nan 0.000 1.375 114 L N 3.106 124.383 121.223 0.089 0.000 2.956 114 L HA 0.236 4.576 4.340 -0.000 0.000 0.232 114 L C -1.042 175.285 176.870 -0.905 0.000 1.291 114 L CA -1.344 53.346 54.840 -0.250 0.000 1.122 114 L CB 0.090 42.057 42.059 -0.153 0.000 1.461 114 L HN -0.120 nan 8.230 nan 0.000 0.470 115 P HA -0.041 nan 4.420 nan 0.000 0.214 115 P C 1.798 179.012 177.300 -0.144 0.000 1.163 115 P CA 0.692 63.659 63.100 -0.221 0.000 0.881 115 P CB 0.232 31.982 31.700 0.083 0.000 0.775 116 L N -0.009 121.216 121.223 0.005 0.000 2.230 116 L HA -0.233 4.107 4.340 -0.000 0.000 0.217 116 L C 1.653 178.566 176.870 0.070 0.000 1.090 116 L CA 1.963 56.892 54.840 0.148 0.000 0.771 116 L CB -2.411 39.695 42.059 0.078 0.000 0.892 116 L HN -0.073 nan 8.230 nan 0.000 0.438 117 D N -0.075 120.230 120.400 -0.159 0.000 2.309 117 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 117 D C 1.295 177.681 176.300 0.144 0.000 0.968 117 D CA 1.140 55.130 54.000 -0.016 0.000 0.882 117 D CB 0.013 40.745 40.800 -0.114 0.000 0.918 117 D HN 0.381 nan 8.370 nan 0.000 0.503 118 K N -1.253 119.174 120.400 0.046 0.000 2.934 118 K HA 0.210 4.530 4.320 -0.000 0.000 0.210 118 K C -0.580 175.550 176.600 -0.784 0.000 1.122 118 K CA -0.273 55.835 56.287 -0.297 0.000 1.033 118 K CB 0.425 32.699 32.500 -0.377 0.000 0.779 118 K HN 0.165 nan 8.250 nan 0.000 0.459 119 W N -0.710 120.637 121.300 0.077 0.000 2.284 119 W HA 0.172 4.831 4.660 -0.000 0.000 0.334 119 W C 0.575 177.096 176.519 0.004 0.000 0.917 119 W CA -0.521 56.833 57.345 0.014 0.000 1.621 119 W CB 0.900 30.363 29.460 0.005 0.000 1.129 119 W HN -0.138 nan 8.180 nan 0.000 0.528 120 V N 0.078 120.091 119.914 0.165 0.000 4.478 120 V HA 0.113 4.233 4.120 -0.000 0.000 0.161 120 V C -1.217 174.981 176.094 0.174 0.000 1.207 120 V CA -0.044 62.383 62.300 0.212 0.000 1.271 120 V CB -0.763 31.211 31.823 0.252 0.000 1.593 120 V HN -0.383 nan 8.190 nan 0.000 0.573 121 P HA -0.177 nan 4.420 nan 0.000 0.220 121 P C 1.396 178.710 177.300 0.024 0.000 1.148 121 P CA 1.571 64.710 63.100 0.065 0.000 0.803 121 P CB 0.238 31.930 31.700 -0.014 0.000 0.782 122 Q N -0.252 119.537 119.800 -0.019 0.000 2.187 122 Q HA -0.041 4.299 4.340 -0.000 0.000 0.199 122 Q C 1.997 178.013 176.000 0.027 0.000 0.957 122 Q CA 0.885 56.675 55.803 -0.023 0.000 0.857 122 Q CB -0.078 28.605 28.738 -0.090 0.000 0.929 122 Q HN 0.016 nan 8.270 nan 0.000 0.453 123 V N 0.016 119.941 119.914 0.019 0.000 2.256 123 V HA -0.154 3.965 4.120 -0.000 0.000 0.240 123 V C 1.361 177.433 176.094 -0.036 0.000 1.036 123 V CA 1.412 63.697 62.300 -0.026 0.000 1.008 123 V CB -0.412 31.378 31.823 -0.055 0.000 0.648 123 V HN 0.314 nan 8.190 nan 0.000 0.453 124 F N -0.150 119.836 119.950 0.061 0.000 2.726 124 F HA 0.088 4.615 4.527 -0.001 0.000 0.296 124 F C 1.508 177.336 175.800 0.048 0.000 1.250 124 F CA -0.090 57.931 58.000 0.036 0.000 1.434 124 F CB 0.077 39.090 39.000 0.022 0.000 1.043 124 F HN -0.067 nan 8.300 nan 0.000 0.508 125 V N -0.216 119.835 119.914 0.228 0.000 3.406 125 V HA 0.089 4.209 4.120 -0.000 0.000 0.263 125 V C 1.336 177.674 176.094 0.405 0.000 1.172 125 V CA 0.636 63.114 62.300 0.296 0.000 1.140 125 V CB -0.588 31.351 31.823 0.192 0.000 0.784 125 V HN 0.313 nan 8.190 nan 0.000 0.467 143 P HA -0.146 nan 4.420 nan 0.000 0.215 143 P C 0.979 178.157 177.300 -0.203 0.000 1.153 143 P CA 1.471 64.475 63.100 -0.160 0.000 0.853 143 P CB -0.202 31.409 31.700 -0.150 0.000 0.788 144 Q N -0.622 118.977 119.800 -0.337 0.000 2.321 144 Q HA -0.270 4.070 4.340 -0.000 0.000 0.226 144 Q C 2.182 177.988 176.000 -0.324 0.000 1.090 144 Q CA 2.842 58.328 55.803 -0.528 0.000 0.968 144 Q CB -1.217 26.834 28.738 -1.144 0.000 1.036 144 Q HN 0.380 nan 8.270 nan 0.000 0.505 145 W N 0.504 121.824 121.300 0.034 0.000 2.352 145 W HA -0.109 4.550 4.660 -0.002 0.000 0.322 145 W C 2.271 178.858 176.519 0.113 0.000 1.208 145 W CA 0.206 57.585 57.345 0.057 0.000 1.286 145 W CB -0.839 28.665 29.460 0.073 0.000 1.167 145 W HN 0.188 nan 8.180 nan 0.000 0.469 146 L N 0.551 122.012 121.223 0.397 0.000 2.054 146 L HA -0.396 3.943 4.340 -0.000 0.000 0.240 146 L C 2.462 179.611 176.870 0.465 0.000 1.107 146 L CA 2.180 57.324 54.840 0.507 0.000 0.833 146 L CB -1.774 40.424 42.059 0.232 0.000 0.929 146 L HN 0.108 nan 8.230 nan 0.000 0.447 147 L N -0.612 120.674 121.223 0.104 0.000 2.064 147 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 147 L C 2.588 179.506 176.870 0.080 0.000 1.077 147 L CA 1.791 56.634 54.840 0.006 0.000 0.766 147 L CB -1.547 40.465 42.059 -0.079 0.000 0.890 147 L HN 0.472 nan 8.230 nan 0.000 0.435 148 G N 0.952 109.803 108.800 0.084 0.000 2.396 148 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.214 148 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.214 148 G C 1.586 176.512 174.900 0.043 0.000 1.166 148 G CA 0.721 45.847 45.100 0.043 0.000 0.793 148 G HN 0.571 nan 8.290 nan 0.000 0.533 149 I N -3.352 117.279 120.570 0.102 0.000 2.928 149 I HA 0.222 4.392 4.170 -0.000 0.000 0.266 149 I C 2.062 178.218 176.117 0.064 0.000 1.234 149 I CA 0.550 61.814 61.300 -0.061 0.000 1.483 149 I CB -0.276 37.735 38.000 0.017 0.000 1.097 149 I HN -0.031 nan 8.210 nan 0.000 0.455 150 F N 1.914 121.919 119.950 0.091 0.000 2.407 150 F HA 0.032 4.559 4.527 -0.001 0.000 0.299 150 F C 2.148 177.978 175.800 0.051 0.000 1.097 150 F CA 1.653 59.715 58.000 0.103 0.000 1.422 150 F CB -0.075 38.967 39.000 0.069 0.000 1.067 150 F HN 0.219 nan 8.300 nan 0.000 0.539 151 I N -2.957 117.704 120.570 0.152 0.000 3.790 151 I HA 0.319 4.489 4.170 -0.000 0.000 0.305 151 I C 2.101 178.210 176.117 -0.012 0.000 1.253 151 I CA 0.799 62.127 61.300 0.047 0.000 1.355 151 I CB -0.430 37.554 38.000 -0.028 0.000 1.137 151 I HN -0.128 nan 8.210 nan 0.000 0.435 152 A N 1.237 124.005 122.820 -0.086 0.000 1.877 152 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 152 A C 1.800 179.276 177.584 -0.181 0.000 1.186 152 A CA 1.466 53.386 52.037 -0.195 0.000 0.620 152 A CB -1.468 17.313 19.000 -0.365 0.000 0.822 152 A HN 0.647 nan 8.150 nan 0.000 0.443 153 Y N -0.353 119.928 120.300 -0.032 0.000 2.506 153 Y HA 0.169 4.719 4.550 -0.000 0.000 0.335 153 Y C 1.583 177.447 175.900 -0.060 0.000 1.218 153 Y CA -0.202 57.855 58.100 -0.071 0.000 1.260 153 Y CB -0.119 38.246 38.460 -0.159 0.000 1.085 153 Y HN 0.236 nan 8.280 nan 0.000 0.495 154 L N -0.780 120.501 121.223 0.097 0.000 2.590 154 L HA -0.003 4.337 4.340 -0.000 0.000 0.181 154 L C 2.143 179.093 176.870 0.134 0.000 1.134 154 L CA 0.541 55.450 54.840 0.114 0.000 0.850 154 L CB -0.154 41.968 42.059 0.106 0.000 1.172 154 L HN 0.267 nan 8.230 nan 0.000 0.498 155 I N -2.420 118.203 120.570 0.088 0.000 2.226 155 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 155 I C 2.350 178.528 176.117 0.102 0.000 1.100 155 I CA 1.060 62.411 61.300 0.085 0.000 1.374 155 I CB -0.833 37.193 38.000 0.043 0.000 1.057 155 I HN -0.046 nan 8.210 nan 0.000 0.413 156 V N 1.791 121.764 119.914 0.097 0.000 2.407 156 V HA -0.245 3.874 4.120 -0.000 0.000 0.248 156 V C 3.030 179.234 176.094 0.184 0.000 1.055 156 V CA 2.048 64.418 62.300 0.116 0.000 1.049 156 V CB -0.800 31.082 31.823 0.099 0.000 0.662 156 V HN 0.613 nan 8.190 nan 0.000 0.455 157 A N -1.090 121.880 122.820 0.249 0.000 1.969 157 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 157 A C 2.341 180.164 177.584 0.398 0.000 1.169 157 A CA 1.953 54.260 52.037 0.451 0.000 0.635 157 A CB -0.346 18.905 19.000 0.418 0.000 0.810 157 A HN 0.346 nan 8.150 nan 0.000 0.445 158 V N -0.654 119.418 119.914 0.263 0.000 2.492 158 V HA -0.070 4.049 4.120 -0.000 0.000 0.241 158 V C 2.446 178.612 176.094 0.120 0.000 1.041 158 V CA 1.231 63.648 62.300 0.194 0.000 1.057 158 V CB -0.410 31.525 31.823 0.187 0.000 0.711 158 V HN 0.555 nan 8.190 nan 0.000 0.468 159 L N -0.081 121.205 121.223 0.106 0.000 1.978 159 L HA -0.229 4.110 4.340 -0.000 0.000 0.218 159 L C 2.372 179.276 176.870 0.057 0.000 1.075 159 L CA 1.934 56.818 54.840 0.072 0.000 0.767 159 L CB -0.632 41.465 42.059 0.064 0.000 0.890 159 L HN 0.219 nan 8.230 nan 0.000 0.434 160 V N -1.697 118.256 119.914 0.065 0.000 2.759 160 V HA -0.176 3.944 4.120 -0.000 0.000 0.256 160 V C 2.064 178.169 176.094 0.018 0.000 1.080 160 V CA 1.082 63.407 62.300 0.043 0.000 1.101 160 V CB -0.092 31.763 31.823 0.054 0.000 0.698 160 V HN 0.228 nan 8.190 nan 0.000 0.477 161 V N 0.189 120.111 119.914 0.013 0.000 2.436 161 V HA 0.154 4.274 4.120 -0.000 0.000 0.240 161 V C 1.279 177.363 176.094 -0.018 0.000 1.040 161 V CA 0.944 63.222 62.300 -0.036 0.000 1.052 161 V CB 0.147 31.899 31.823 -0.119 0.000 0.707 161 V HN 0.554 nan 8.190 nan 0.000 0.469 162 I N 0.000 120.575 120.570 0.009 0.000 2.984 162 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 162 I CA 0.000 61.308 61.300 0.013 0.000 1.566 162 I CB 0.000 38.020 38.000 0.033 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494