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 2qbe_1_6 DATA FIRST_RESID 1 DATA SEQUENCE MTLKELYAET RSHMQKSLEV LEHNLAGLRT GRANPALLLH LKVEYYGAHV DATA SEQUENCE PLNQIATVTA PDPRTLVVQS WDQNALKAIE KAIRDSDLGL NPSNKGDALY DATA SEQUENCE INIPPLTEER RKDLVRAVRQ YAEEGRVAIR NIRREALDKL KKLAKELHLS DATA SEQUENCE EDETKRAEAE IQKITDEFIA KADQLAEKKE QEILG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.257 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 T N -1.301 113.198 114.554 -0.093 0.000 2.888 2 T HA 0.787 5.137 4.350 0.000 0.000 0.288 2 T C 0.653 175.225 174.700 -0.213 0.000 1.063 2 T CA -0.972 61.057 62.100 -0.119 0.000 1.010 2 T CB 1.194 70.006 68.868 -0.094 0.000 1.214 2 T HN 0.346 nan 8.240 nan 0.000 0.533 3 L N 0.924 121.987 121.223 -0.267 0.000 1.990 3 L HA -0.044 4.296 4.340 0.000 0.000 0.213 3 L C 2.770 179.049 176.870 -0.984 0.000 1.072 3 L CA 1.913 56.422 54.840 -0.551 0.000 0.755 3 L CB -0.961 40.869 42.059 -0.382 0.000 0.889 3 L HN 0.756 nan 8.230 nan 0.000 0.432 4 K N -0.446 119.642 120.400 -0.521 0.000 2.057 4 K HA -0.179 4.141 4.320 0.000 0.000 0.207 4 K C 1.950 178.457 176.600 -0.155 0.000 1.049 4 K CA 1.555 57.690 56.287 -0.254 0.000 0.931 4 K CB -0.244 32.250 32.500 -0.009 0.000 0.714 4 K HN 0.469 nan 8.250 nan 0.000 0.440 5 E N 1.086 121.202 120.200 -0.141 0.000 2.204 5 E HA -0.156 4.194 4.350 0.000 0.000 0.195 5 E C 2.058 178.614 176.600 -0.073 0.000 0.990 5 E CA 0.563 56.921 56.400 -0.069 0.000 0.821 5 E CB -0.050 29.613 29.700 -0.061 0.000 0.750 5 E HN 0.248 nan 8.360 nan 0.000 0.477 6 L N 0.057 121.175 121.223 -0.176 0.000 2.044 6 L HA -0.170 4.170 4.340 0.000 0.000 0.205 6 L C 2.083 178.951 176.870 -0.004 0.000 1.075 6 L CA 1.054 55.815 54.840 -0.131 0.000 0.747 6 L CB -0.142 41.786 42.059 -0.218 0.000 0.903 6 L HN 0.112 nan 8.230 nan 0.000 0.435 7 Y N 0.221 120.529 120.300 0.014 0.000 2.114 7 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 7 Y C 2.711 178.633 175.900 0.036 0.000 1.165 7 Y CA 0.830 58.944 58.100 0.025 0.000 1.148 7 Y CB -1.596 36.884 38.460 0.032 0.000 0.972 7 Y HN 0.272 nan 8.280 nan 0.000 0.504 8 A N 0.142 123.076 122.820 0.190 0.000 1.873 8 A HA -0.296 4.024 4.320 0.000 0.000 0.218 8 A C 2.297 179.950 177.584 0.114 0.000 1.193 8 A CA 2.013 54.130 52.037 0.132 0.000 0.629 8 A CB -1.000 18.052 19.000 0.088 0.000 0.826 8 A HN 0.529 nan 8.150 nan 0.000 0.447 9 E N -0.600 119.660 120.200 0.099 0.000 2.114 9 E HA -0.228 4.122 4.350 0.000 0.000 0.199 9 E C 2.006 178.697 176.600 0.150 0.000 1.008 9 E CA 2.023 58.512 56.400 0.148 0.000 0.810 9 E CB -0.248 29.500 29.700 0.079 0.000 0.739 9 E HN 0.688 nan 8.360 nan 0.000 0.456 10 T N 0.587 115.179 114.554 0.063 0.000 2.674 10 T HA -0.210 4.140 4.350 0.000 0.000 0.265 10 T C 1.958 176.586 174.700 -0.121 0.000 1.039 10 T CA 1.487 63.575 62.100 -0.020 0.000 1.150 10 T CB -0.439 68.445 68.868 0.027 0.000 0.864 10 T HN 0.226 nan 8.240 nan 0.000 0.427 11 R N 0.839 121.339 120.500 0.000 0.000 2.083 11 R HA -0.118 4.222 4.340 0.000 0.000 0.237 11 R C 2.724 179.023 176.300 -0.002 0.000 1.137 11 R CA 1.789 57.926 56.100 0.061 0.000 0.951 11 R CB -0.609 29.854 30.300 0.270 0.000 0.851 11 R HN 0.338 nan 8.270 nan 0.000 0.434 12 S N -0.189 115.538 115.700 0.045 0.000 2.363 12 S HA -0.196 4.274 4.470 0.000 0.000 0.218 12 S C 1.869 176.432 174.600 -0.062 0.000 1.035 12 S CA 1.292 59.499 58.200 0.011 0.000 1.043 12 S CB -0.485 62.711 63.200 -0.006 0.000 0.986 12 S HN 0.528 nan 8.310 nan 0.000 0.423 13 H N 0.159 119.164 119.070 -0.108 0.000 2.321 13 H HA -0.124 4.432 4.556 0.000 0.000 0.295 13 H C 2.324 177.534 175.328 -0.196 0.000 1.102 13 H CA 1.969 57.945 56.048 -0.119 0.000 1.266 13 H CB -0.423 29.274 29.762 -0.108 0.000 1.363 13 H HN 0.409 nan 8.280 nan 0.000 0.492 14 M N 0.308 119.736 119.600 -0.285 0.000 2.279 14 M HA -0.193 4.287 4.480 0.000 0.000 0.264 14 M C 2.435 178.538 176.300 -0.329 0.000 1.062 14 M CA 1.345 56.291 55.300 -0.591 0.000 1.099 14 M CB 0.042 31.736 32.600 -1.511 0.000 1.394 14 M HN 0.138 nan 8.290 nan 0.000 0.426 15 Q N 0.526 120.268 119.800 -0.097 0.000 2.083 15 Q HA -0.138 4.202 4.340 0.000 0.000 0.198 15 Q C 1.664 177.728 176.000 0.105 0.000 0.969 15 Q CA 1.702 57.686 55.803 0.302 0.000 0.838 15 Q CB 0.110 29.023 28.738 0.291 0.000 0.900 15 Q HN 0.160 nan 8.270 nan 0.000 0.436 16 K N -0.018 120.392 120.400 0.017 0.000 2.009 16 K HA -0.120 4.200 4.320 0.000 0.000 0.210 16 K C 2.097 178.695 176.600 -0.002 0.000 1.049 16 K CA 1.876 58.161 56.287 -0.004 0.000 0.929 16 K CB -0.638 31.834 32.500 -0.047 0.000 0.714 16 K HN 0.360 nan 8.250 nan 0.000 0.440 17 S N 0.915 116.613 115.700 -0.003 0.000 2.400 17 S HA -0.182 4.288 4.470 0.000 0.000 0.232 17 S C 1.923 176.519 174.600 -0.007 0.000 1.025 17 S CA 1.325 59.524 58.200 -0.002 0.000 0.993 17 S CB -0.547 62.653 63.200 -0.000 0.000 0.808 17 S HN 0.240 nan 8.310 nan 0.000 0.478 18 L N 2.005 123.252 121.223 0.039 0.000 2.056 18 L HA -0.020 4.320 4.340 0.000 0.000 0.207 18 L C 2.281 179.110 176.870 -0.069 0.000 1.078 18 L CA 1.733 56.598 54.840 0.041 0.000 0.749 18 L CB -0.627 41.526 42.059 0.157 0.000 0.901 18 L HN 0.250 nan 8.230 nan 0.000 0.433 19 E N -0.878 119.272 120.200 -0.083 0.000 2.077 19 E HA -0.202 4.148 4.350 0.000 0.000 0.193 19 E C 2.170 178.434 176.600 -0.560 0.000 0.989 19 E CA 1.541 57.817 56.400 -0.206 0.000 0.800 19 E CB -0.359 29.298 29.700 -0.071 0.000 0.746 19 E HN 0.393 nan 8.360 nan 0.000 0.452 20 V N 1.606 121.315 119.914 -0.342 0.000 2.252 20 V HA -0.288 3.832 4.120 0.000 0.000 0.249 20 V C 2.362 178.204 176.094 -0.419 0.000 1.056 20 V CA 1.863 63.976 62.300 -0.311 0.000 1.022 20 V CB -0.538 31.256 31.823 -0.049 0.000 0.641 20 V HN 0.232 nan 8.190 nan 0.000 0.445 21 L N -0.045 121.020 121.223 -0.263 0.000 2.046 21 L HA -0.163 4.177 4.340 0.000 0.000 0.208 21 L C 2.246 178.951 176.870 -0.275 0.000 1.077 21 L CA 2.090 56.794 54.840 -0.226 0.000 0.747 21 L CB -0.648 41.352 42.059 -0.098 0.000 0.896 21 L HN 0.359 nan 8.230 nan 0.000 0.432 22 E N -0.711 119.308 120.200 -0.301 0.000 2.012 22 E HA -0.331 4.019 4.350 0.000 0.000 0.211 22 E C 2.100 178.583 176.600 -0.194 0.000 1.029 22 E CA 2.189 58.448 56.400 -0.235 0.000 0.867 22 E CB -0.301 29.265 29.700 -0.223 0.000 0.790 22 E HN 0.844 nan 8.360 nan 0.000 0.482 23 H N -0.360 118.683 119.070 -0.045 0.000 2.518 23 H HA 0.014 4.570 4.556 -0.000 0.000 0.289 23 H C 1.614 176.893 175.328 -0.081 0.000 1.051 23 H CA 1.398 57.430 56.048 -0.026 0.000 1.280 23 H CB -0.709 29.069 29.762 0.027 0.000 1.380 23 H HN 0.245 nan 8.280 nan 0.000 0.566 24 N N 0.286 118.975 118.700 -0.018 0.000 2.120 24 N HA -0.123 4.617 4.740 0.000 0.000 0.188 24 N C 1.638 176.957 175.510 -0.319 0.000 1.024 24 N CA 0.975 53.872 53.050 -0.255 0.000 0.852 24 N CB 0.012 38.159 38.487 -0.567 0.000 1.003 24 N HN 0.300 nan 8.380 nan 0.000 0.424 25 L N 0.604 121.698 121.223 -0.215 0.000 2.017 25 L HA -0.124 4.216 4.340 0.000 0.000 0.208 25 L C 2.516 179.393 176.870 0.012 0.000 1.073 25 L CA 1.174 55.977 54.840 -0.062 0.000 0.745 25 L CB -0.412 41.628 42.059 -0.032 0.000 0.894 25 L HN 0.234 nan 8.230 nan 0.000 0.432 26 A N -0.088 122.744 122.820 0.019 0.000 2.019 26 A HA -0.110 4.210 4.320 0.000 0.000 0.219 26 A C 1.971 179.598 177.584 0.071 0.000 1.164 26 A CA 1.357 53.426 52.037 0.053 0.000 0.644 26 A CB -1.039 18.005 19.000 0.073 0.000 0.805 26 A HN 0.456 nan 8.150 nan 0.000 0.449 27 G N -0.812 108.027 108.800 0.066 0.000 3.340 27 G HA2 0.394 4.354 3.960 0.000 0.000 0.240 27 G HA3 0.394 4.354 3.960 0.000 0.000 0.240 27 G C -0.223 174.729 174.900 0.088 0.000 1.327 27 G CA 0.020 45.162 45.100 0.070 0.000 1.170 27 G HN 0.266 nan 8.290 nan 0.000 0.520 28 L N -0.422 120.853 121.223 0.086 0.000 2.441 28 L HA 0.368 4.708 4.340 0.000 0.000 0.270 28 L C 0.396 177.304 176.870 0.063 0.000 0.973 28 L CA -0.691 54.203 54.840 0.091 0.000 0.842 28 L CB 2.139 44.271 42.059 0.121 0.000 1.239 28 L HN 0.000 nan 8.230 nan 0.000 0.406 29 R N 1.959 122.489 120.500 0.051 0.000 2.723 29 R HA 0.060 4.400 4.340 0.000 0.000 0.358 29 R C 0.598 176.920 176.300 0.036 0.000 0.966 29 R CA 0.315 56.438 56.100 0.039 0.000 1.022 29 R CB -0.154 30.165 30.300 0.032 0.000 0.945 29 R HN 0.788 nan 8.270 nan 0.000 0.420 30 T N -1.062 113.512 114.554 0.034 0.000 3.133 30 T HA 0.156 4.506 4.350 0.000 0.000 0.329 30 T C 1.579 176.292 174.700 0.022 0.000 1.248 30 T CA -0.132 61.986 62.100 0.029 0.000 0.933 30 T CB 0.417 69.301 68.868 0.028 0.000 1.943 30 T HN 0.449 nan 8.240 nan 0.000 0.572 31 G N -0.477 108.334 108.800 0.018 0.000 2.807 31 G HA2 0.005 3.965 3.960 0.000 0.000 0.207 31 G HA3 0.005 3.965 3.960 0.000 0.000 0.207 31 G C 0.766 175.674 174.900 0.013 0.000 1.151 31 G CA -0.113 44.995 45.100 0.014 0.000 0.800 31 G HN 0.802 nan 8.290 nan 0.000 0.523 32 R N -1.291 119.219 120.500 0.015 0.000 3.804 32 R HA -0.332 4.008 4.340 0.000 0.000 0.286 32 R C 1.846 178.152 176.300 0.009 0.000 1.192 32 R CA 0.501 56.609 56.100 0.014 0.000 0.801 32 R CB -2.073 28.236 30.300 0.015 0.000 1.180 32 R HN 0.455 nan 8.270 nan 0.000 0.509 33 A N 1.190 124.015 122.820 0.008 0.000 1.969 33 A HA -0.146 4.174 4.320 0.000 0.000 0.218 33 A C 0.953 178.538 177.584 0.001 0.000 1.169 33 A CA 1.485 53.525 52.037 0.005 0.000 0.635 33 A CB -0.270 18.733 19.000 0.005 0.000 0.810 33 A HN 0.662 nan 8.150 nan 0.000 0.445 34 N N -1.239 117.461 118.700 0.000 0.000 2.459 34 N HA 0.429 5.169 4.740 0.000 0.000 0.288 34 N C -2.434 173.072 175.510 -0.007 0.000 1.186 34 N CA -2.212 50.835 53.050 -0.005 0.000 0.917 34 N CB 0.581 39.064 38.487 -0.005 0.000 1.219 34 N HN -0.096 nan 8.380 nan 0.000 0.525 35 P HA 0.078 nan 4.420 nan 0.000 0.253 35 P C 0.341 177.631 177.300 -0.016 0.000 1.281 35 P CA 0.174 63.263 63.100 -0.018 0.000 0.792 35 P CB -0.125 31.557 31.700 -0.030 0.000 1.193 36 A N -0.295 122.519 122.820 -0.011 0.000 2.172 36 A HA -0.081 4.239 4.320 0.000 0.000 0.216 36 A C 1.883 179.470 177.584 0.006 0.000 1.154 36 A CA 0.997 53.028 52.037 -0.010 0.000 0.701 36 A CB -0.826 18.171 19.000 -0.004 0.000 0.789 36 A HN 0.153 nan 8.150 nan 0.000 0.465 37 L N -1.328 119.903 121.223 0.015 0.000 2.316 37 L HA 0.227 4.567 4.340 0.000 0.000 0.207 37 L C 2.093 178.988 176.870 0.042 0.000 1.070 37 L CA 1.113 55.973 54.840 0.034 0.000 0.820 37 L CB -0.355 41.722 42.059 0.030 0.000 0.992 37 L HN 0.326 nan 8.230 nan 0.000 0.466 38 L N -0.411 120.825 121.223 0.022 0.000 2.418 38 L HA -0.082 4.258 4.340 0.000 0.000 0.218 38 L C 2.239 179.121 176.870 0.020 0.000 1.125 38 L CA 0.114 54.967 54.840 0.023 0.000 0.835 38 L CB -0.468 41.592 42.059 0.002 0.000 0.953 38 L HN 0.256 nan 8.230 nan 0.000 0.454 39 L N -2.213 119.005 121.223 -0.008 0.000 2.103 39 L HA -0.282 4.058 4.340 0.000 0.000 0.215 39 L C 2.419 179.261 176.870 -0.046 0.000 1.080 39 L CA 1.954 56.763 54.840 -0.051 0.000 0.764 39 L CB -1.634 40.365 42.059 -0.100 0.000 0.890 39 L HN 0.194 nan 8.230 nan 0.000 0.435 40 H N 0.186 119.254 119.070 -0.004 0.000 2.294 40 H HA 0.171 4.727 4.556 0.000 0.000 0.306 40 H C 0.696 176.024 175.328 -0.000 0.000 1.065 40 H CA 0.184 56.230 56.048 -0.005 0.000 1.343 40 H CB -0.208 29.548 29.762 -0.010 0.000 1.396 40 H HN 0.175 nan 8.280 nan 0.000 0.506 41 L N 3.104 124.416 121.223 0.147 0.000 3.819 41 L HA -0.255 4.085 4.340 0.000 0.000 0.439 41 L C 0.557 177.475 176.870 0.079 0.000 0.914 41 L CA 1.037 55.926 54.840 0.081 0.000 0.756 41 L CB -0.576 41.512 42.059 0.049 0.000 1.225 41 L HN 0.143 nan 8.230 nan 0.000 0.806 42 K N 2.218 122.669 120.400 0.085 0.000 2.295 42 K HA 0.407 4.727 4.320 0.000 0.000 0.270 42 K C -0.281 176.388 176.600 0.115 0.000 1.011 42 K CA -0.627 55.724 56.287 0.106 0.000 0.953 42 K CB 1.026 33.598 32.500 0.121 0.000 0.956 42 K HN 0.247 nan 8.250 nan 0.000 0.477 43 V N 2.914 122.890 119.914 0.103 0.000 2.257 43 V HA 0.036 4.156 4.120 0.000 0.000 0.269 43 V C -0.264 175.887 176.094 0.095 0.000 1.040 43 V CA -0.769 61.579 62.300 0.081 0.000 0.813 43 V CB 0.544 32.382 31.823 0.026 0.000 1.065 43 V HN 0.685 nan 8.190 nan 0.000 0.457 44 E N 4.281 124.520 120.200 0.065 0.000 2.463 44 E HA 0.018 4.368 4.350 0.000 0.000 0.248 44 E C -1.216 175.392 176.600 0.014 0.000 1.106 44 E CA 0.676 56.999 56.400 -0.129 0.000 0.946 44 E CB -0.143 29.235 29.700 -0.536 0.000 0.971 44 E HN 0.580 nan 8.360 nan 0.000 0.478 45 Y N 4.494 124.738 120.300 -0.094 0.000 2.479 45 Y HA 0.262 4.811 4.550 -0.000 0.000 0.338 45 Y C -1.014 174.911 175.900 0.042 0.000 1.055 45 Y CA -0.820 57.232 58.100 -0.080 0.000 1.023 45 Y CB 1.097 39.463 38.460 -0.157 0.000 1.287 45 Y HN 0.556 nan 8.280 nan 0.000 0.447 46 Y N 4.450 124.427 120.300 -0.537 0.000 3.091 46 Y HA -0.252 4.298 4.550 0.000 0.000 0.189 46 Y C 1.353 177.164 175.900 -0.149 0.000 1.520 46 Y CA 0.507 58.409 58.100 -0.329 0.000 1.121 46 Y CB -0.960 37.421 38.460 -0.132 0.000 1.411 46 Y HN 1.234 nan 8.280 nan 0.000 0.459 47 G N -0.282 108.511 108.800 -0.012 0.000 2.233 47 G HA2 -0.072 3.888 3.960 0.000 0.000 0.270 47 G HA3 -0.072 3.888 3.960 0.000 0.000 0.270 47 G C -0.027 174.872 174.900 -0.001 0.000 1.011 47 G CA 0.371 45.456 45.100 -0.025 0.000 0.762 47 G HN 1.613 nan 8.290 nan 0.000 0.511 48 A N -0.923 121.902 122.820 0.008 0.000 2.488 48 A HA 0.650 4.970 4.320 0.000 0.000 0.295 48 A C 0.213 177.816 177.584 0.031 0.000 1.045 48 A CA -0.453 51.613 52.037 0.048 0.000 0.703 48 A CB 0.655 19.714 19.000 0.098 0.000 1.271 48 A HN 0.385 nan 8.150 nan 0.000 0.400 49 H N 2.115 121.224 119.070 0.065 0.000 2.898 49 H HA 0.036 4.592 4.556 0.000 0.000 0.291 49 H C 0.928 176.296 175.328 0.067 0.000 1.101 49 H CA 1.071 57.156 56.048 0.061 0.000 1.210 49 H CB -0.787 28.997 29.762 0.038 0.000 1.278 49 H HN 0.593 nan 8.280 nan 0.000 0.640 50 V N 1.367 121.372 119.914 0.151 0.000 2.611 50 V HA -0.045 4.075 4.120 0.000 0.000 0.296 50 V C -2.030 174.128 176.094 0.107 0.000 1.006 50 V CA -1.325 61.050 62.300 0.125 0.000 1.194 50 V CB -0.307 31.591 31.823 0.125 0.000 0.871 50 V HN 0.137 nan 8.190 nan 0.000 0.470 51 P HA 0.020 nan 4.420 nan 0.000 0.270 51 P C 0.858 178.192 177.300 0.056 0.000 1.223 51 P CA -0.435 62.716 63.100 0.086 0.000 0.785 51 P CB 1.006 32.766 31.700 0.099 0.000 0.923 52 L N 1.594 122.841 121.223 0.039 0.000 2.661 52 L HA -0.209 4.131 4.340 0.000 0.000 0.236 52 L C 2.101 178.979 176.870 0.015 0.000 1.176 52 L CA 1.190 56.036 54.840 0.011 0.000 0.836 52 L CB -1.113 40.940 42.059 -0.009 0.000 0.960 52 L HN 0.424 nan 8.230 nan 0.000 0.455 53 N N -0.442 118.275 118.700 0.028 0.000 2.270 53 N HA -0.213 4.527 4.740 0.000 0.000 0.181 53 N C 1.156 176.690 175.510 0.039 0.000 1.016 53 N CA 1.484 54.550 53.050 0.028 0.000 0.870 53 N CB -0.090 38.415 38.487 0.030 0.000 0.979 53 N HN 0.585 nan 8.380 nan 0.000 0.431 54 Q N -1.114 118.712 119.800 0.043 0.000 2.064 54 Q HA 0.317 4.657 4.340 0.000 0.000 0.213 54 Q C 0.225 176.245 176.000 0.033 0.000 0.779 54 Q CA -0.330 55.501 55.803 0.047 0.000 1.032 54 Q CB 0.845 29.611 28.738 0.047 0.000 1.203 54 Q HN 0.254 nan 8.270 nan 0.000 0.457 55 I N -0.509 120.071 120.570 0.017 0.000 5.171 55 I HA 0.520 4.690 4.170 0.000 0.000 0.240 55 I C 0.141 176.239 176.117 -0.031 0.000 0.879 55 I CA -0.129 61.137 61.300 -0.056 0.000 2.192 55 I CB -0.274 37.681 38.000 -0.075 0.000 1.482 55 I HN -0.009 nan 8.210 nan 0.000 0.484 56 A N -0.146 122.636 122.820 -0.064 0.000 2.388 56 A HA 0.762 5.082 4.320 0.000 0.000 0.280 56 A C -0.407 177.116 177.584 -0.100 0.000 1.377 56 A CA 0.160 52.149 52.037 -0.081 0.000 0.863 56 A CB -0.293 18.640 19.000 -0.112 0.000 1.416 56 A HN 0.539 nan 8.150 nan 0.000 0.517 57 T N -1.437 112.995 114.554 -0.203 0.000 2.894 57 T HA 0.600 4.950 4.350 0.000 0.000 0.309 57 T C -1.031 173.536 174.700 -0.222 0.000 1.208 57 T CA -0.312 61.643 62.100 -0.240 0.000 1.016 57 T CB 1.495 70.099 68.868 -0.440 0.000 1.192 57 T HN 0.877 nan 8.240 nan 0.000 0.491 58 V N 0.408 120.217 119.914 -0.175 0.000 3.226 58 V HA 0.990 5.110 4.120 0.000 0.000 0.304 58 V C -0.432 175.582 176.094 -0.132 0.000 1.336 58 V CA -0.791 61.415 62.300 -0.157 0.000 1.066 58 V CB 2.130 33.885 31.823 -0.113 0.000 1.087 58 V HN 1.191 nan 8.190 nan 0.000 0.451 59 T N -0.268 114.214 114.554 -0.120 0.000 2.726 59 T HA 0.617 4.967 4.350 0.000 0.000 0.314 59 T C -2.030 172.623 174.700 -0.078 0.000 1.836 59 T CA 0.270 62.315 62.100 -0.092 0.000 0.999 59 T CB 1.259 70.070 68.868 -0.096 0.000 1.800 59 T HN 1.937 nan 8.240 nan 0.000 0.507 60 A N 3.037 125.826 122.820 -0.052 0.000 2.273 60 A HA 0.696 5.016 4.320 0.000 0.000 0.320 60 A C -1.876 175.695 177.584 -0.023 0.000 1.358 60 A CA -1.515 50.502 52.037 -0.033 0.000 0.910 60 A CB 0.652 19.640 19.000 -0.020 0.000 1.159 60 A HN 0.666 nan 8.150 nan 0.000 0.526 61 P HA -0.131 nan 4.420 nan 0.000 0.216 61 P C 0.071 177.374 177.300 0.006 0.000 1.153 61 P CA 1.860 64.962 63.100 0.003 0.000 0.858 61 P CB 0.152 31.874 31.700 0.038 0.000 0.789 62 D N -5.538 114.869 120.400 0.011 0.000 2.596 62 D HA 0.160 4.800 4.640 0.000 0.000 0.262 62 D C -2.633 173.671 176.300 0.007 0.000 1.210 62 D CA -2.008 51.997 54.000 0.008 0.000 0.873 62 D CB 0.653 41.460 40.800 0.012 0.000 1.408 62 D HN -0.228 nan 8.370 nan 0.000 0.441 63 P HA -0.064 nan 4.420 nan 0.000 0.222 63 P C 0.801 178.106 177.300 0.008 0.000 1.142 63 P CA 1.169 64.272 63.100 0.005 0.000 0.788 63 P CB 0.200 31.902 31.700 0.003 0.000 0.767 64 R N -1.634 118.873 120.500 0.012 0.000 2.546 64 R HA 0.302 4.642 4.340 0.000 0.000 0.320 64 R C -0.543 175.771 176.300 0.023 0.000 1.021 64 R CA 0.284 56.393 56.100 0.015 0.000 1.088 64 R CB 0.306 30.614 30.300 0.012 0.000 1.278 64 R HN -0.053 nan 8.270 nan 0.000 0.557 65 T N -0.869 113.700 114.554 0.026 0.000 3.003 65 T HA 0.328 4.678 4.350 0.000 0.000 0.354 65 T C -1.769 172.947 174.700 0.027 0.000 1.651 65 T CA -0.620 61.506 62.100 0.043 0.000 1.103 65 T CB 1.472 70.386 68.868 0.077 0.000 1.450 65 T HN -0.080 nan 8.240 nan 0.000 0.484 66 L N 1.998 123.232 121.223 0.017 0.000 2.279 66 L HA 0.930 5.270 4.340 0.000 0.000 0.262 66 L C -0.960 175.856 176.870 -0.089 0.000 1.019 66 L CA -0.862 53.960 54.840 -0.031 0.000 0.823 66 L CB 2.195 44.232 42.059 -0.037 0.000 1.358 66 L HN 0.581 nan 8.230 nan 0.000 0.432 67 V N -0.453 119.360 119.914 -0.168 0.000 2.569 67 V HA 0.464 4.584 4.120 0.000 0.000 0.301 67 V C -0.620 175.309 176.094 -0.276 0.000 1.044 67 V CA -0.774 61.326 62.300 -0.333 0.000 0.874 67 V CB 1.435 33.010 31.823 -0.415 0.000 1.002 67 V HN 0.332 nan 8.190 nan 0.000 0.424 68 V N 5.381 125.130 119.914 -0.274 0.000 2.229 68 V HA 0.163 4.283 4.120 0.000 0.000 0.245 68 V C 0.910 176.857 176.094 -0.245 0.000 1.243 68 V CA 0.054 62.228 62.300 -0.211 0.000 1.176 68 V CB 0.010 31.744 31.823 -0.148 0.000 1.323 68 V HN 0.941 nan 8.190 nan 0.000 0.499 69 Q N 2.179 121.808 119.800 -0.285 0.000 2.903 69 Q HA 0.044 4.384 4.340 0.000 0.000 0.243 69 Q C 0.853 176.629 176.000 -0.373 0.000 1.366 69 Q CA 0.107 55.702 55.803 -0.348 0.000 0.898 69 Q CB 0.273 28.755 28.738 -0.427 0.000 1.718 69 Q HN 0.664 nan 8.270 nan 0.000 0.557 70 S N 0.485 116.039 115.700 -0.243 0.000 2.509 70 S HA -0.028 4.442 4.470 0.000 0.000 0.287 70 S C 0.799 175.335 174.600 -0.108 0.000 1.248 70 S CA -0.278 57.819 58.200 -0.171 0.000 1.089 70 S CB 0.228 63.365 63.200 -0.106 0.000 0.900 70 S HN 0.669 nan 8.310 nan 0.000 0.496 71 W N 2.995 124.212 121.300 -0.138 0.000 2.358 71 W HA -0.054 4.606 4.660 0.000 0.000 0.303 71 W C 1.358 177.795 176.519 -0.137 0.000 1.208 71 W CA 0.123 57.391 57.345 -0.128 0.000 1.274 71 W CB 0.067 29.444 29.460 -0.138 0.000 1.138 71 W HN 0.638 nan 8.180 nan 0.000 0.515 72 D N 0.611 121.054 120.400 0.072 0.000 2.308 72 D HA -0.031 4.609 4.640 0.000 0.000 0.251 72 D C 0.778 177.083 176.300 0.009 0.000 1.127 72 D CA -0.085 53.895 54.000 -0.034 0.000 0.876 72 D CB 1.537 42.183 40.800 -0.257 0.000 1.176 72 D HN 0.160 nan 8.370 nan 0.000 0.446 73 Q N 2.492 122.316 119.800 0.039 0.000 2.557 73 Q HA -0.071 4.269 4.340 0.000 0.000 0.217 73 Q C 0.786 176.810 176.000 0.039 0.000 0.978 73 Q CA 0.896 56.725 55.803 0.042 0.000 0.950 73 Q CB -0.112 28.655 28.738 0.048 0.000 0.991 73 Q HN 0.376 nan 8.270 nan 0.000 0.533 74 N N -0.633 118.092 118.700 0.042 0.000 2.218 74 N HA 0.140 4.880 4.740 0.000 0.000 0.224 74 N C 1.004 176.551 175.510 0.062 0.000 1.248 74 N CA 0.712 53.801 53.050 0.065 0.000 0.875 74 N CB 0.244 38.797 38.487 0.110 0.000 1.165 74 N HN 0.247 nan 8.380 nan 0.000 0.485 75 A N 1.262 124.086 122.820 0.007 0.000 2.067 75 A HA -0.007 4.313 4.320 0.000 0.000 0.219 75 A C 2.033 179.602 177.584 -0.024 0.000 1.158 75 A CA 0.467 52.484 52.037 -0.034 0.000 0.661 75 A CB -0.483 18.386 19.000 -0.219 0.000 0.801 75 A HN 0.284 nan 8.150 nan 0.000 0.452 76 L N -0.241 120.968 121.223 -0.023 0.000 2.129 76 L HA -0.204 4.136 4.340 0.000 0.000 0.212 76 L C 1.959 178.824 176.870 -0.007 0.000 1.087 76 L CA 2.100 56.924 54.840 -0.027 0.000 0.757 76 L CB -0.235 41.814 42.059 -0.017 0.000 0.896 76 L HN 0.246 nan 8.230 nan 0.000 0.434 77 K N -0.483 119.925 120.400 0.013 0.000 2.243 77 K HA 0.167 4.487 4.320 0.000 0.000 0.201 77 K C 2.018 178.634 176.600 0.026 0.000 1.051 77 K CA 0.955 57.255 56.287 0.022 0.000 0.970 77 K CB -0.656 31.863 32.500 0.031 0.000 0.755 77 K HN 0.416 nan 8.250 nan 0.000 0.465 78 A N 2.336 125.176 122.820 0.034 0.000 1.829 78 A HA -0.170 4.150 4.320 0.000 0.000 0.216 78 A C 2.267 179.868 177.584 0.029 0.000 1.207 78 A CA 1.664 53.727 52.037 0.043 0.000 0.622 78 A CB -0.886 18.155 19.000 0.069 0.000 0.846 78 A HN 0.144 nan 8.150 nan 0.000 0.447 79 I N 0.193 120.770 120.570 0.011 0.000 2.236 79 I HA -0.299 3.871 4.170 0.000 0.000 0.249 79 I C 2.330 178.452 176.117 0.009 0.000 1.102 79 I CA 1.938 63.242 61.300 0.005 0.000 1.365 79 I CB -0.617 37.369 38.000 -0.024 0.000 1.051 79 I HN 0.531 nan 8.210 nan 0.000 0.420 80 E N 2.318 122.522 120.200 0.006 0.000 2.019 80 E HA -0.293 4.057 4.350 0.000 0.000 0.208 80 E C 2.031 178.643 176.600 0.021 0.000 1.030 80 E CA 2.386 58.793 56.400 0.012 0.000 0.856 80 E CB -0.416 29.293 29.700 0.015 0.000 0.781 80 E HN 0.621 nan 8.360 nan 0.000 0.471 81 K N -0.255 120.160 120.400 0.025 0.000 2.442 81 K HA 0.072 4.392 4.320 0.000 0.000 0.198 81 K C 1.861 178.483 176.600 0.037 0.000 1.044 81 K CA 1.116 57.421 56.287 0.030 0.000 0.948 81 K CB -0.104 32.415 32.500 0.031 0.000 0.762 81 K HN 0.163 nan 8.250 nan 0.000 0.472 82 A N 1.618 124.462 122.820 0.039 0.000 2.169 82 A HA 0.060 4.380 4.320 0.000 0.000 0.212 82 A C 1.914 179.521 177.584 0.039 0.000 1.153 82 A CA 0.272 52.340 52.037 0.052 0.000 0.756 82 A CB -0.306 18.729 19.000 0.058 0.000 0.813 82 A HN 0.204 nan 8.150 nan 0.000 0.471 83 I N 0.860 121.447 120.570 0.028 0.000 2.657 83 I HA -0.178 3.992 4.170 0.000 0.000 0.261 83 I C 1.864 177.994 176.117 0.023 0.000 1.212 83 I CA 1.125 62.438 61.300 0.022 0.000 1.453 83 I CB -1.445 36.566 38.000 0.018 0.000 1.092 83 I HN 0.582 nan 8.210 nan 0.000 0.452 84 R N 0.799 121.314 120.500 0.026 0.000 2.568 84 R HA 0.125 4.465 4.340 0.000 0.000 0.206 84 R C 0.207 176.520 176.300 0.022 0.000 1.178 84 R CA -0.427 55.687 56.100 0.023 0.000 1.040 84 R CB -0.123 30.192 30.300 0.024 0.000 1.562 84 R HN 0.036 nan 8.270 nan 0.000 0.512 85 D N -0.435 119.976 120.400 0.018 0.000 2.860 85 D HA -0.199 4.441 4.640 0.000 0.000 0.229 85 D C -0.663 175.636 176.300 -0.001 0.000 1.169 85 D CA 1.630 55.635 54.000 0.009 0.000 0.737 85 D CB -0.727 40.082 40.800 0.015 0.000 1.080 85 D HN 0.468 nan 8.370 nan 0.000 0.424 86 S N -0.823 114.880 115.700 0.004 0.000 2.636 86 S HA 0.227 4.697 4.470 0.000 0.000 0.268 86 S C 0.063 174.668 174.600 0.008 0.000 1.159 86 S CA -0.017 58.184 58.200 0.002 0.000 0.815 86 S CB 1.587 64.790 63.200 0.005 0.000 1.130 86 S HN -0.007 nan 8.310 nan 0.000 0.471 87 D N 1.484 121.890 120.400 0.010 0.000 2.389 87 D HA -0.097 4.543 4.640 0.000 0.000 0.221 87 D C 1.475 177.785 176.300 0.016 0.000 0.974 87 D CA 1.236 55.245 54.000 0.015 0.000 0.923 87 D CB -0.553 40.259 40.800 0.020 0.000 0.892 87 D HN 0.453 nan 8.370 nan 0.000 0.518 88 L N -0.487 120.745 121.223 0.016 0.000 2.115 88 L HA 0.288 4.628 4.340 0.000 0.000 0.200 88 L C 2.219 179.099 176.870 0.016 0.000 1.094 88 L CA 0.440 55.290 54.840 0.017 0.000 0.769 88 L CB -1.390 40.679 42.059 0.018 0.000 0.931 88 L HN 0.102 nan 8.230 nan 0.000 0.455 89 G N 1.405 110.215 108.800 0.016 0.000 2.402 89 G HA2 -0.261 3.699 3.960 0.000 0.000 0.300 89 G HA3 -0.261 3.699 3.960 0.000 0.000 0.300 89 G C 0.028 174.938 174.900 0.016 0.000 0.987 89 G CA 0.553 45.663 45.100 0.016 0.000 0.881 89 G HN 0.162 nan 8.290 nan 0.000 0.512 90 L N -1.023 120.210 121.223 0.017 0.000 2.431 90 L HA 0.455 4.795 4.340 0.000 0.000 0.260 90 L C 0.946 177.828 176.870 0.020 0.000 1.098 90 L CA -0.707 54.144 54.840 0.018 0.000 0.800 90 L CB 0.974 43.044 42.059 0.019 0.000 1.210 90 L HN 0.232 nan 8.230 nan 0.000 0.465 91 N N 0.372 119.085 118.700 0.021 0.000 2.851 91 N HA 0.362 5.102 4.740 0.000 0.000 0.248 91 N C -2.537 172.991 175.510 0.029 0.000 1.221 91 N CA -1.231 51.833 53.050 0.023 0.000 0.847 91 N CB 0.902 39.400 38.487 0.020 0.000 1.150 91 N HN 0.411 nan 8.380 nan 0.000 0.507 92 P HA 0.163 nan 4.420 nan 0.000 0.275 92 P C -0.015 177.321 177.300 0.060 0.000 1.270 92 P CA -0.340 62.792 63.100 0.053 0.000 0.791 92 P CB 0.805 32.533 31.700 0.046 0.000 1.089 93 S N -0.670 115.088 115.700 0.097 0.000 2.414 93 S HA 0.344 4.814 4.470 0.000 0.000 0.267 93 S C 0.030 174.693 174.600 0.105 0.000 1.165 93 S CA -0.210 58.045 58.200 0.092 0.000 1.028 93 S CB -0.187 63.068 63.200 0.092 0.000 1.154 93 S HN 0.510 nan 8.310 nan 0.000 0.472 94 N N 0.595 119.364 118.700 0.115 0.000 2.839 94 N HA 0.305 5.045 4.740 0.000 0.000 0.230 94 N C -1.879 173.700 175.510 0.115 0.000 1.388 94 N CA -0.104 53.005 53.050 0.098 0.000 0.747 94 N CB 0.485 39.004 38.487 0.055 0.000 1.411 94 N HN 0.209 nan 8.380 nan 0.000 0.556 95 K N 2.014 122.538 120.400 0.206 0.000 2.616 95 K HA 0.734 5.054 4.320 0.000 0.000 0.241 95 K C 0.131 176.850 176.600 0.200 0.000 0.961 95 K CA 0.346 56.755 56.287 0.202 0.000 0.942 95 K CB 0.700 33.319 32.500 0.198 0.000 1.153 95 K HN 0.559 nan 8.250 nan 0.000 0.452 96 G N 3.093 111.948 108.800 0.092 0.000 2.782 96 G HA2 -0.284 3.676 3.960 0.000 0.000 0.228 96 G HA3 -0.284 3.676 3.960 0.000 0.000 0.228 96 G C 0.411 175.306 174.900 -0.008 0.000 1.372 96 G CA 0.037 45.166 45.100 0.047 0.000 0.862 96 G HN 0.697 nan 8.290 nan 0.000 0.547 97 D N 0.251 120.628 120.400 -0.038 0.000 2.221 97 D HA 0.168 4.808 4.640 0.000 0.000 0.204 97 D C 1.133 177.335 176.300 -0.163 0.000 0.982 97 D CA 1.938 55.886 54.000 -0.086 0.000 0.857 97 D CB -0.230 40.511 40.800 -0.099 0.000 0.934 97 D HN 1.553 nan 8.370 nan 0.000 0.475 98 A N 0.738 123.433 122.820 -0.208 0.000 2.287 98 A HA 0.534 4.854 4.320 0.000 0.000 0.317 98 A C 0.381 177.648 177.584 -0.529 0.000 1.220 98 A CA -0.757 51.073 52.037 -0.345 0.000 0.835 98 A CB 0.868 19.640 19.000 -0.380 0.000 1.180 98 A HN 0.207 nan 8.150 nan 0.000 0.500 99 L N 0.811 121.784 121.223 -0.416 0.000 2.506 99 L HA 0.311 4.651 4.340 0.000 0.000 0.199 99 L C -0.657 175.772 176.870 -0.734 0.000 1.178 99 L CA -0.052 54.577 54.840 -0.353 0.000 0.868 99 L CB 0.132 42.109 42.059 -0.136 0.000 1.451 99 L HN 0.693 nan 8.230 nan 0.000 0.526 100 Y N -0.432 119.852 120.300 -0.026 0.000 2.401 100 Y HA 0.500 5.050 4.550 -0.000 0.000 0.330 100 Y C -0.561 175.329 175.900 -0.017 0.000 1.071 100 Y CA -0.451 57.635 58.100 -0.023 0.000 1.049 100 Y CB 1.440 39.888 38.460 -0.020 0.000 1.239 100 Y HN 0.164 nan 8.280 nan 0.000 0.437 101 I N 3.628 124.256 120.570 0.097 0.000 2.542 101 I HA 0.209 4.379 4.170 0.000 0.000 0.278 101 I C -0.399 175.749 176.117 0.052 0.000 1.069 101 I CA -0.517 60.817 61.300 0.057 0.000 1.100 101 I CB 0.790 38.802 38.000 0.019 0.000 1.204 101 I HN 0.698 nan 8.210 nan 0.000 0.470 102 N N 5.914 124.647 118.700 0.054 0.000 2.239 102 N HA 0.180 4.920 4.740 0.000 0.000 0.225 102 N C -0.409 175.117 175.510 0.026 0.000 1.283 102 N CA 0.513 53.586 53.050 0.038 0.000 0.868 102 N CB 0.999 39.503 38.487 0.028 0.000 1.098 102 N HN 0.454 nan 8.380 nan 0.000 0.436 103 I N 1.505 122.087 120.570 0.020 0.000 2.719 103 I HA 0.228 4.398 4.170 0.000 0.000 0.275 103 I C -2.347 173.778 176.117 0.012 0.000 1.228 103 I CA -1.347 59.962 61.300 0.015 0.000 1.035 103 I CB 1.692 39.699 38.000 0.013 0.000 1.286 103 I HN 0.271 nan 8.210 nan 0.000 0.531 104 P HA 0.576 nan 4.420 nan 0.000 0.301 104 P C -2.750 174.556 177.300 0.009 0.000 1.309 104 P CA -1.749 61.357 63.100 0.010 0.000 0.782 104 P CB 0.275 31.980 31.700 0.009 0.000 1.282 105 P HA 0.364 nan 4.420 nan 0.000 0.290 105 P C -0.290 177.015 177.300 0.008 0.000 1.275 105 P CA -0.621 62.484 63.100 0.008 0.000 0.841 105 P CB 0.449 32.153 31.700 0.007 0.000 1.042 106 L N -0.285 120.944 121.223 0.009 0.000 2.505 106 L HA 0.599 4.939 4.340 0.000 0.000 0.226 106 L C 0.393 177.267 176.870 0.007 0.000 1.211 106 L CA -0.305 54.541 54.840 0.009 0.000 0.828 106 L CB -0.949 41.117 42.059 0.011 0.000 1.331 106 L HN 0.179 nan 8.230 nan 0.000 0.513 107 T N -0.911 113.647 114.554 0.007 0.000 2.874 107 T HA 0.141 4.491 4.350 0.000 0.000 0.281 107 T C 0.985 175.688 174.700 0.005 0.000 0.994 107 T CA -0.392 61.711 62.100 0.005 0.000 1.015 107 T CB 1.040 69.911 68.868 0.005 0.000 1.028 107 T HN 0.599 nan 8.240 nan 0.000 0.523 108 E N 0.723 120.925 120.200 0.004 0.000 2.208 108 E HA -0.080 4.270 4.350 0.000 0.000 0.193 108 E C 1.986 178.587 176.600 0.002 0.000 0.988 108 E CA 0.878 57.279 56.400 0.003 0.000 0.828 108 E CB 0.069 29.770 29.700 0.002 0.000 0.763 108 E HN 0.647 nan 8.360 nan 0.000 0.478 109 E N 0.233 120.434 120.200 0.002 0.000 2.017 109 E HA -0.155 4.195 4.350 0.000 0.000 0.193 109 E C 2.067 178.668 176.600 0.001 0.000 0.997 109 E CA 0.709 57.110 56.400 0.001 0.000 0.804 109 E CB 0.110 29.811 29.700 0.001 0.000 0.757 109 E HN -0.002 nan 8.360 nan 0.000 0.448 110 R N 0.591 121.093 120.500 0.003 0.000 2.152 110 R HA -0.094 4.246 4.340 0.000 0.000 0.232 110 R C 2.207 178.510 176.300 0.005 0.000 1.117 110 R CA 0.661 56.764 56.100 0.005 0.000 0.981 110 R CB -0.453 29.852 30.300 0.008 0.000 0.870 110 R HN 0.013 nan 8.270 nan 0.000 0.451 111 R N 1.689 122.192 120.500 0.005 0.000 2.091 111 R HA -0.133 4.207 4.340 0.000 0.000 0.238 111 R C 1.791 178.092 176.300 0.002 0.000 1.136 111 R CA 1.809 57.912 56.100 0.005 0.000 0.959 111 R CB -0.111 30.192 30.300 0.004 0.000 0.856 111 R HN 0.233 nan 8.270 nan 0.000 0.437 112 K N -0.098 120.302 120.400 -0.001 0.000 1.963 112 K HA -0.121 4.199 4.320 0.000 0.000 0.216 112 K C 1.946 178.541 176.600 -0.008 0.000 1.045 112 K CA 1.452 57.736 56.287 -0.004 0.000 0.954 112 K CB -0.578 31.919 32.500 -0.005 0.000 0.732 112 K HN 0.099 nan 8.250 nan 0.000 0.442 113 D N 0.798 121.192 120.400 -0.009 0.000 2.170 113 D HA -0.174 4.466 4.640 0.000 0.000 0.193 113 D C 1.855 178.146 176.300 -0.016 0.000 1.004 113 D CA 1.310 55.301 54.000 -0.015 0.000 0.860 113 D CB -0.030 40.764 40.800 -0.011 0.000 0.931 113 D HN -0.007 nan 8.370 nan 0.000 0.448 114 L N -0.061 121.161 121.223 -0.002 0.000 2.141 114 L HA -0.116 4.224 4.340 0.000 0.000 0.209 114 L C 2.475 179.349 176.870 0.006 0.000 1.094 114 L CA 0.689 55.534 54.840 0.008 0.000 0.763 114 L CB -0.632 41.438 42.059 0.018 0.000 0.908 114 L HN -0.044 nan 8.230 nan 0.000 0.437 115 V N 0.235 120.149 119.914 0.000 0.000 2.273 115 V HA -0.230 3.890 4.120 0.000 0.000 0.242 115 V C 2.683 178.770 176.094 -0.011 0.000 1.035 115 V CA 1.780 64.080 62.300 0.001 0.000 1.013 115 V CB -0.627 31.196 31.823 0.000 0.000 0.652 115 V HN 0.544 nan 8.190 nan 0.000 0.452 116 R N 1.507 121.994 120.500 -0.022 0.000 2.117 116 R HA -0.163 4.177 4.340 0.000 0.000 0.243 116 R C 2.132 178.392 176.300 -0.066 0.000 1.143 116 R CA 1.879 57.957 56.100 -0.037 0.000 0.968 116 R CB -0.829 29.448 30.300 -0.038 0.000 0.863 116 R HN 0.411 nan 8.270 nan 0.000 0.444 117 A N 1.585 124.358 122.820 -0.078 0.000 1.841 117 A HA -0.032 4.288 4.320 0.000 0.000 0.214 117 A C 2.468 179.988 177.584 -0.108 0.000 1.195 117 A CA 1.417 53.362 52.037 -0.154 0.000 0.611 117 A CB -0.726 18.203 19.000 -0.118 0.000 0.835 117 A HN 0.150 nan 8.150 nan 0.000 0.443 118 V N 0.645 120.561 119.914 0.005 0.000 2.220 118 V HA -0.365 3.755 4.120 0.000 0.000 0.250 118 V C 2.712 178.846 176.094 0.066 0.000 1.056 118 V CA 2.557 64.903 62.300 0.077 0.000 1.016 118 V CB -0.884 30.974 31.823 0.058 0.000 0.639 118 V HN 0.544 nan 8.190 nan 0.000 0.446 119 R N -0.725 119.790 120.500 0.024 0.000 2.120 119 R HA -0.209 4.131 4.340 0.000 0.000 0.234 119 R C 2.292 178.601 176.300 0.015 0.000 1.123 119 R CA 1.489 57.603 56.100 0.023 0.000 0.975 119 R CB -0.366 29.939 30.300 0.008 0.000 0.866 119 R HN 0.503 nan 8.270 nan 0.000 0.446 120 Q N 0.357 120.138 119.800 -0.033 0.000 2.002 120 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 120 Q C 1.616 177.613 176.000 -0.005 0.000 0.988 120 Q CA 1.809 57.569 55.803 -0.072 0.000 0.843 120 Q CB -0.448 28.174 28.738 -0.194 0.000 0.908 120 Q HN 0.283 nan 8.270 nan 0.000 0.420 121 Y N 0.094 120.402 120.300 0.013 0.000 2.207 121 Y HA -0.189 4.361 4.550 0.000 0.000 0.287 121 Y C 2.220 178.127 175.900 0.012 0.000 1.156 121 Y CA 0.952 59.060 58.100 0.014 0.000 1.182 121 Y CB -1.169 37.301 38.460 0.016 0.000 0.979 121 Y HN 0.263 nan 8.280 nan 0.000 0.521 122 A N 0.130 123.053 122.820 0.172 0.000 1.859 122 A HA -0.328 3.992 4.320 0.000 0.000 0.217 122 A C 2.227 179.858 177.584 0.079 0.000 1.198 122 A CA 2.217 54.315 52.037 0.100 0.000 0.629 122 A CB -0.952 18.089 19.000 0.068 0.000 0.830 122 A HN 0.457 nan 8.150 nan 0.000 0.446 123 E N 0.154 120.392 120.200 0.063 0.000 2.038 123 E HA -0.236 4.114 4.350 0.000 0.000 0.195 123 E C 1.803 178.438 176.600 0.057 0.000 1.000 123 E CA 1.926 58.355 56.400 0.047 0.000 0.803 123 E CB -0.385 29.333 29.700 0.030 0.000 0.750 123 E HN 0.715 nan 8.360 nan 0.000 0.448 124 E N -0.277 119.970 120.200 0.078 0.000 2.108 124 E HA -0.247 4.103 4.350 0.000 0.000 0.203 124 E C 2.130 178.776 176.600 0.076 0.000 1.022 124 E CA 1.157 57.610 56.400 0.089 0.000 0.823 124 E CB -0.525 29.267 29.700 0.153 0.000 0.744 124 E HN 0.507 nan 8.360 nan 0.000 0.456 125 G N 1.072 109.920 108.800 0.081 0.000 2.433 125 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 125 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 125 G C 1.471 176.401 174.900 0.050 0.000 1.186 125 G CA 0.805 45.939 45.100 0.057 0.000 0.779 125 G HN 0.088 nan 8.290 nan 0.000 0.543 126 R N -0.149 120.382 120.500 0.051 0.000 2.112 126 R HA -0.133 4.207 4.340 0.000 0.000 0.242 126 R C 2.676 178.996 176.300 0.034 0.000 1.137 126 R CA 1.675 57.801 56.100 0.044 0.000 0.944 126 R CB -0.952 29.371 30.300 0.039 0.000 0.857 126 R HN 0.299 nan 8.270 nan 0.000 0.435 127 V N 1.167 121.100 119.914 0.032 0.000 2.252 127 V HA -0.321 3.799 4.120 0.000 0.000 0.249 127 V C 2.555 178.661 176.094 0.019 0.000 1.056 127 V CA 2.089 64.404 62.300 0.024 0.000 1.022 127 V CB -1.013 30.825 31.823 0.026 0.000 0.641 127 V HN 0.499 nan 8.190 nan 0.000 0.445 128 A N 0.072 122.906 122.820 0.024 0.000 1.927 128 A HA -0.260 4.060 4.320 0.000 0.000 0.220 128 A C 2.160 179.745 177.584 0.002 0.000 1.185 128 A CA 2.505 54.552 52.037 0.017 0.000 0.639 128 A CB -0.695 18.319 19.000 0.023 0.000 0.820 128 A HN 0.578 nan 8.150 nan 0.000 0.451 129 I N -0.861 119.712 120.570 0.005 0.000 2.179 129 I HA -0.289 3.881 4.170 0.000 0.000 0.242 129 I C 2.714 178.823 176.117 -0.014 0.000 1.088 129 I CA 1.343 62.637 61.300 -0.011 0.000 1.357 129 I CB -0.526 37.488 38.000 0.024 0.000 1.051 129 I HN 0.278 nan 8.210 nan 0.000 0.409 130 R N 1.505 122.007 120.500 0.002 0.000 2.097 130 R HA -0.212 4.128 4.340 0.000 0.000 0.236 130 R C 1.952 178.245 176.300 -0.011 0.000 1.135 130 R CA 2.275 58.375 56.100 0.001 0.000 0.934 130 R CB -1.565 28.739 30.300 0.007 0.000 0.846 130 R HN 0.537 nan 8.270 nan 0.000 0.431 131 N N 0.708 119.402 118.700 -0.011 0.000 2.094 131 N HA -0.156 4.584 4.740 0.000 0.000 0.191 131 N C 2.040 177.527 175.510 -0.038 0.000 1.023 131 N CA 1.372 54.411 53.050 -0.019 0.000 0.857 131 N CB -0.287 38.193 38.487 -0.012 0.000 1.013 131 N HN 0.188 nan 8.380 nan 0.000 0.426 132 I N 0.738 121.279 120.570 -0.048 0.000 2.179 132 I HA -0.265 3.905 4.170 0.000 0.000 0.242 132 I C 2.799 178.866 176.117 -0.083 0.000 1.088 132 I CA 0.883 62.132 61.300 -0.085 0.000 1.357 132 I CB -0.232 37.711 38.000 -0.095 0.000 1.051 132 I HN 0.222 nan 8.210 nan 0.000 0.409 133 R N 1.629 122.096 120.500 -0.055 0.000 2.080 133 R HA -0.226 4.114 4.340 0.000 0.000 0.236 133 R C 2.339 178.623 176.300 -0.027 0.000 1.137 133 R CA 1.936 58.015 56.100 -0.034 0.000 0.943 133 R CB -0.712 29.580 30.300 -0.012 0.000 0.846 133 R HN 0.321 nan 8.270 nan 0.000 0.431 134 R N 0.825 121.310 120.500 -0.024 0.000 2.143 134 R HA -0.215 4.125 4.340 0.000 0.000 0.239 134 R C 2.089 178.371 176.300 -0.029 0.000 1.126 134 R CA 2.508 58.596 56.100 -0.020 0.000 0.927 134 R CB -0.440 29.849 30.300 -0.019 0.000 0.860 134 R HN 0.412 nan 8.270 nan 0.000 0.433 135 E N -0.181 119.990 120.200 -0.048 0.000 2.097 135 E HA -0.224 4.126 4.350 0.000 0.000 0.196 135 E C 2.022 178.584 176.600 -0.063 0.000 1.000 135 E CA 1.438 57.800 56.400 -0.064 0.000 0.804 135 E CB -0.223 29.418 29.700 -0.099 0.000 0.740 135 E HN 0.577 nan 8.360 nan 0.000 0.454 136 A N 1.206 123.989 122.820 -0.063 0.000 1.917 136 A HA -0.200 4.120 4.320 0.000 0.000 0.219 136 A C 2.134 179.713 177.584 -0.008 0.000 1.182 136 A CA 1.089 53.103 52.037 -0.038 0.000 0.633 136 A CB -0.479 18.512 19.000 -0.015 0.000 0.819 136 A HN 0.184 nan 8.150 nan 0.000 0.448 137 L N -0.222 121.000 121.223 -0.003 0.000 2.072 137 L HA -0.140 4.200 4.340 0.000 0.000 0.205 137 L C 1.828 178.697 176.870 -0.002 0.000 1.079 137 L CA 2.341 57.187 54.840 0.009 0.000 0.752 137 L CB -1.529 40.536 42.059 0.010 0.000 0.906 137 L HN 0.389 nan 8.230 nan 0.000 0.436 138 D N -0.246 120.146 120.400 -0.013 0.000 2.106 138 D HA -0.214 4.426 4.640 0.000 0.000 0.191 138 D C 2.171 178.461 176.300 -0.018 0.000 0.997 138 D CA 1.334 55.325 54.000 -0.015 0.000 0.834 138 D CB 0.096 40.883 40.800 -0.022 0.000 0.956 138 D HN 0.233 nan 8.370 nan 0.000 0.448 139 K N 0.044 120.427 120.400 -0.028 0.000 2.103 139 K HA -0.160 4.160 4.320 0.000 0.000 0.207 139 K C 2.106 178.689 176.600 -0.029 0.000 1.048 139 K CA 0.581 56.848 56.287 -0.034 0.000 0.930 139 K CB -0.499 31.973 32.500 -0.048 0.000 0.716 139 K HN 0.178 nan 8.250 nan 0.000 0.444 140 L N 2.245 123.458 121.223 -0.018 0.000 2.042 140 L HA -0.170 4.170 4.340 0.000 0.000 0.210 140 L C 1.997 178.865 176.870 -0.004 0.000 1.076 140 L CA 1.847 56.681 54.840 -0.009 0.000 0.749 140 L CB -0.354 41.718 42.059 0.022 0.000 0.893 140 L HN 0.006 nan 8.230 nan 0.000 0.432 141 K N -0.151 120.249 120.400 -0.000 0.000 2.026 141 K HA -0.136 4.184 4.320 0.000 0.000 0.208 141 K C 2.053 178.654 176.600 0.001 0.000 1.048 141 K CA 1.151 57.440 56.287 0.004 0.000 0.929 141 K CB -0.482 32.020 32.500 0.003 0.000 0.713 141 K HN 0.331 nan 8.250 nan 0.000 0.439 142 K N 0.905 121.301 120.400 -0.007 0.000 2.074 142 K HA -0.127 4.193 4.320 0.000 0.000 0.209 142 K C 2.275 178.868 176.600 -0.011 0.000 1.048 142 K CA 0.977 57.258 56.287 -0.009 0.000 0.926 142 K CB -0.462 32.028 32.500 -0.017 0.000 0.713 142 K HN 0.020 nan 8.250 nan 0.000 0.444 143 L N 0.944 122.155 121.223 -0.020 0.000 1.994 143 L HA -0.154 4.186 4.340 0.000 0.000 0.208 143 L C 2.521 179.388 176.870 -0.005 0.000 1.071 143 L CA 1.908 56.732 54.840 -0.027 0.000 0.745 143 L CB -1.214 40.817 42.059 -0.047 0.000 0.892 143 L HN 0.153 nan 8.230 nan 0.000 0.431 144 A N -0.375 122.450 122.820 0.008 0.000 1.881 144 A HA -0.341 3.979 4.320 0.000 0.000 0.219 144 A C 2.350 179.967 177.584 0.056 0.000 1.215 144 A CA 2.520 54.575 52.037 0.029 0.000 0.648 144 A CB -0.683 18.332 19.000 0.025 0.000 0.832 144 A HN 0.438 nan 8.150 nan 0.000 0.455 145 K N -0.717 119.713 120.400 0.049 0.000 2.103 145 K HA -0.168 4.152 4.320 0.000 0.000 0.207 145 K C 2.063 178.729 176.600 0.109 0.000 1.048 145 K CA 1.714 58.050 56.287 0.081 0.000 0.930 145 K CB -0.163 32.366 32.500 0.049 0.000 0.716 145 K HN 0.683 nan 8.250 nan 0.000 0.444 146 E N 0.902 121.118 120.200 0.027 0.000 2.004 146 E HA -0.075 4.275 4.350 0.000 0.000 0.192 146 E C 1.630 178.142 176.600 -0.147 0.000 0.987 146 E CA 0.854 57.222 56.400 -0.054 0.000 0.822 146 E CB -0.043 29.623 29.700 -0.057 0.000 0.779 146 E HN 0.135 nan 8.360 nan 0.000 0.458 147 L N 0.936 122.109 121.223 -0.083 0.000 2.721 147 L HA -0.052 4.288 4.340 0.000 0.000 0.241 147 L C -0.162 176.713 176.870 0.008 0.000 1.168 147 L CA 0.153 54.944 54.840 -0.082 0.000 0.866 147 L CB -1.113 40.922 42.059 -0.040 0.000 0.996 147 L HN 0.354 nan 8.230 nan 0.000 0.451 148 H N -0.770 118.295 119.070 -0.008 0.000 2.692 148 H HA -0.126 4.430 4.556 0.000 0.000 0.316 148 H C 0.391 175.717 175.328 -0.003 0.000 1.176 148 H CA 0.229 56.274 56.048 -0.005 0.000 1.142 148 H CB -2.016 27.744 29.762 -0.004 0.000 1.475 148 H HN 0.301 nan 8.280 nan 0.000 0.423 149 L N -0.131 121.157 121.223 0.109 0.000 2.476 149 L HA 0.166 4.506 4.340 0.000 0.000 0.264 149 L C 1.261 178.159 176.870 0.046 0.000 1.224 149 L CA 0.377 55.254 54.840 0.061 0.000 0.821 149 L CB 0.461 42.544 42.059 0.041 0.000 1.101 149 L HN 0.393 nan 8.230 nan 0.000 0.488 150 S N -1.346 114.374 115.700 0.034 0.000 2.651 150 S HA 0.168 4.638 4.470 0.000 0.000 0.291 150 S C 0.663 175.276 174.600 0.021 0.000 1.141 150 S CA -0.768 57.445 58.200 0.022 0.000 1.027 150 S CB 1.795 65.006 63.200 0.019 0.000 1.043 150 S HN 0.742 nan 8.310 nan 0.000 0.530 151 E N 0.773 120.982 120.200 0.015 0.000 2.147 151 E HA -0.293 4.057 4.350 0.000 0.000 0.199 151 E C 0.595 177.207 176.600 0.019 0.000 1.005 151 E CA 1.988 58.397 56.400 0.015 0.000 0.810 151 E CB -0.216 29.490 29.700 0.010 0.000 0.736 151 E HN 0.726 nan 8.360 nan 0.000 0.460 152 D N 0.300 120.711 120.400 0.019 0.000 2.117 152 D HA -0.128 4.512 4.640 0.000 0.000 0.198 152 D C 1.786 178.103 176.300 0.029 0.000 0.982 152 D CA 1.073 55.086 54.000 0.021 0.000 0.828 152 D CB -0.228 40.583 40.800 0.018 0.000 0.967 152 D HN 0.377 nan 8.370 nan 0.000 0.464 153 E N 0.032 120.251 120.200 0.032 0.000 2.106 153 E HA -0.126 4.224 4.350 0.000 0.000 0.192 153 E C 2.173 178.803 176.600 0.050 0.000 0.984 153 E CA 1.582 58.007 56.400 0.041 0.000 0.806 153 E CB -0.086 29.637 29.700 0.037 0.000 0.750 153 E HN 0.391 nan 8.360 nan 0.000 0.458 154 T N -0.051 114.527 114.554 0.041 0.000 2.812 154 T HA -0.064 4.286 4.350 0.000 0.000 0.264 154 T C 1.818 176.546 174.700 0.048 0.000 1.042 154 T CA 0.588 62.714 62.100 0.043 0.000 1.140 154 T CB -0.006 68.881 68.868 0.032 0.000 0.870 154 T HN -0.123 nan 8.240 nan 0.000 0.445 155 K N 1.002 121.424 120.400 0.038 0.000 2.148 155 K HA 0.073 4.393 4.320 0.000 0.000 0.204 155 K C 2.526 179.150 176.600 0.040 0.000 1.050 155 K CA 1.124 57.431 56.287 0.034 0.000 0.942 155 K CB -0.398 32.116 32.500 0.024 0.000 0.724 155 K HN 0.333 nan 8.250 nan 0.000 0.446 156 R N 1.488 122.016 120.500 0.046 0.000 2.073 156 R HA -0.031 4.309 4.340 0.000 0.000 0.234 156 R C 2.031 178.378 176.300 0.077 0.000 1.134 156 R CA 1.859 57.989 56.100 0.050 0.000 0.952 156 R CB -0.859 29.474 30.300 0.054 0.000 0.850 156 R HN 0.115 nan 8.270 nan 0.000 0.433 157 A N 0.604 123.501 122.820 0.127 0.000 1.940 157 A HA -0.181 4.139 4.320 0.000 0.000 0.219 157 A C 2.106 179.799 177.584 0.181 0.000 1.176 157 A CA 1.759 53.940 52.037 0.240 0.000 0.631 157 A CB -0.582 18.538 19.000 0.200 0.000 0.814 157 A HN 0.569 nan 8.150 nan 0.000 0.446 158 E N -0.450 119.811 120.200 0.101 0.000 2.031 158 E HA -0.159 4.191 4.350 0.000 0.000 0.193 158 E C 2.423 179.046 176.600 0.038 0.000 0.994 158 E CA 0.999 57.440 56.400 0.068 0.000 0.800 158 E CB -0.302 29.425 29.700 0.044 0.000 0.752 158 E HN 0.599 nan 8.360 nan 0.000 0.447 159 A N 1.399 124.231 122.820 0.021 0.000 1.892 159 A HA -0.306 4.014 4.320 0.000 0.000 0.218 159 A C 2.052 179.612 177.584 -0.040 0.000 1.188 159 A CA 2.132 54.166 52.037 -0.005 0.000 0.631 159 A CB -0.655 18.342 19.000 -0.006 0.000 0.822 159 A HN 0.252 nan 8.150 nan 0.000 0.447 160 E N 0.147 120.298 120.200 -0.082 0.000 2.058 160 E HA -0.189 4.161 4.350 0.000 0.000 0.194 160 E C 1.768 178.249 176.600 -0.198 0.000 0.997 160 E CA 1.571 57.830 56.400 -0.235 0.000 0.801 160 E CB -0.321 29.055 29.700 -0.541 0.000 0.746 160 E HN 0.467 nan 8.360 nan 0.000 0.450 161 I N 0.906 121.435 120.570 -0.069 0.000 2.087 161 I HA -0.313 3.857 4.170 0.000 0.000 0.240 161 I C 2.546 178.667 176.117 0.007 0.000 1.054 161 I CA 1.917 63.232 61.300 0.026 0.000 1.311 161 I CB -1.710 36.343 38.000 0.089 0.000 1.024 161 I HN 0.357 nan 8.210 nan 0.000 0.402 162 Q N 1.583 121.386 119.800 0.005 0.000 2.096 162 Q HA -0.266 4.074 4.340 0.000 0.000 0.208 162 Q C 2.233 178.239 176.000 0.010 0.000 0.993 162 Q CA 2.357 58.166 55.803 0.010 0.000 0.862 162 Q CB -0.403 28.338 28.738 0.006 0.000 0.915 162 Q HN 0.414 nan 8.270 nan 0.000 0.416 163 K N -0.212 120.178 120.400 -0.016 0.000 2.001 163 K HA -0.199 4.121 4.320 0.000 0.000 0.214 163 K C 2.083 178.699 176.600 0.027 0.000 1.050 163 K CA 2.088 58.366 56.287 -0.015 0.000 0.934 163 K CB -0.430 32.036 32.500 -0.057 0.000 0.718 163 K HN 0.397 nan 8.250 nan 0.000 0.443 164 I N 0.854 121.446 120.570 0.036 0.000 2.194 164 I HA -0.326 3.844 4.170 0.000 0.000 0.246 164 I C 2.273 178.550 176.117 0.267 0.000 1.093 164 I CA 1.689 63.083 61.300 0.156 0.000 1.355 164 I CB -0.671 37.411 38.000 0.137 0.000 1.046 164 I HN 0.333 nan 8.210 nan 0.000 0.413 165 T N 0.105 114.743 114.554 0.139 0.000 2.622 165 T HA -0.217 4.133 4.350 0.000 0.000 0.266 165 T C 1.626 176.419 174.700 0.155 0.000 1.047 165 T CA 1.747 63.921 62.100 0.124 0.000 1.159 165 T CB -0.401 68.499 68.868 0.053 0.000 0.863 165 T HN 0.320 nan 8.240 nan 0.000 0.422 166 D N 0.880 121.337 120.400 0.094 0.000 2.116 166 D HA -0.109 4.531 4.640 0.000 0.000 0.193 166 D C 2.261 178.604 176.300 0.071 0.000 0.998 166 D CA 1.129 55.170 54.000 0.068 0.000 0.836 166 D CB -0.311 40.509 40.800 0.033 0.000 0.951 166 D HN 0.535 nan 8.370 nan 0.000 0.449 167 E N -0.372 119.866 120.200 0.063 0.000 2.048 167 E HA -0.215 4.135 4.350 0.000 0.000 0.202 167 E C 2.238 178.805 176.600 -0.055 0.000 1.021 167 E CA 1.069 57.453 56.400 -0.027 0.000 0.825 167 E CB -0.316 29.332 29.700 -0.087 0.000 0.756 167 E HN 0.286 nan 8.360 nan 0.000 0.454 168 F N 0.583 120.531 119.950 -0.004 0.000 2.126 168 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 168 F C 2.375 178.174 175.800 -0.002 0.000 1.096 168 F CA 0.699 58.699 58.000 -0.001 0.000 1.255 168 F CB -0.292 38.711 39.000 0.006 0.000 0.997 168 F HN 0.096 nan 8.300 nan 0.000 0.479 169 I N 0.224 120.900 120.570 0.175 0.000 2.151 169 I HA -0.355 3.815 4.170 0.000 0.000 0.243 169 I C 2.585 178.733 176.117 0.052 0.000 1.080 169 I CA 1.726 63.084 61.300 0.097 0.000 1.339 169 I CB -1.436 36.606 38.000 0.070 0.000 1.039 169 I HN 0.126 nan 8.210 nan 0.000 0.409 170 A N 0.237 123.072 122.820 0.024 0.000 1.865 170 A HA -0.244 4.076 4.320 0.000 0.000 0.217 170 A C 2.367 179.941 177.584 -0.017 0.000 1.191 170 A CA 1.650 53.684 52.037 -0.005 0.000 0.623 170 A CB -0.603 18.381 19.000 -0.027 0.000 0.826 170 A HN 0.239 nan 8.150 nan 0.000 0.444 171 K N -0.284 120.090 120.400 -0.044 0.000 2.052 171 K HA -0.234 4.085 4.320 0.000 0.000 0.215 171 K C 2.274 178.867 176.600 -0.011 0.000 1.053 171 K CA 1.763 58.017 56.287 -0.055 0.000 0.934 171 K CB -0.770 31.668 32.500 -0.103 0.000 0.717 171 K HN 0.452 nan 8.250 nan 0.000 0.450 172 A N 1.770 124.603 122.820 0.022 0.000 1.908 172 A HA -0.215 4.105 4.320 0.000 0.000 0.218 172 A C 1.895 179.492 177.584 0.022 0.000 1.181 172 A CA 2.103 54.158 52.037 0.030 0.000 0.627 172 A CB -0.488 18.544 19.000 0.053 0.000 0.818 172 A HN 0.350 nan 8.150 nan 0.000 0.445 173 D N -0.644 119.767 120.400 0.019 0.000 2.087 173 D HA -0.220 4.420 4.640 0.000 0.000 0.192 173 D C 2.182 178.486 176.300 0.008 0.000 0.993 173 D CA 1.738 55.748 54.000 0.015 0.000 0.828 173 D CB -0.567 40.240 40.800 0.012 0.000 0.968 173 D HN 0.722 nan 8.370 nan 0.000 0.448 174 Q N 0.631 120.430 119.800 -0.002 0.000 2.029 174 Q HA -0.221 4.119 4.340 0.000 0.000 0.209 174 Q C 2.409 178.406 176.000 -0.004 0.000 0.999 174 Q CA 1.339 57.137 55.803 -0.008 0.000 0.857 174 Q CB -0.547 28.180 28.738 -0.019 0.000 0.926 174 Q HN 0.154 nan 8.270 nan 0.000 0.415 175 L N 1.250 122.469 121.223 -0.007 0.000 1.978 175 L HA -0.230 4.110 4.340 0.000 0.000 0.218 175 L C 2.768 179.642 176.870 0.008 0.000 1.075 175 L CA 2.532 57.369 54.840 -0.005 0.000 0.767 175 L CB -1.183 40.869 42.059 -0.011 0.000 0.890 175 L HN 0.433 nan 8.230 nan 0.000 0.434 176 A N -1.084 121.746 122.820 0.018 0.000 1.948 176 A HA -0.281 4.039 4.320 0.000 0.000 0.220 176 A C 2.304 179.903 177.584 0.025 0.000 1.177 176 A CA 1.952 54.008 52.037 0.032 0.000 0.636 176 A CB -0.700 18.325 19.000 0.042 0.000 0.815 176 A HN 0.581 nan 8.150 nan 0.000 0.449 177 E N 0.400 120.610 120.200 0.016 0.000 2.153 177 E HA -0.210 4.140 4.350 0.000 0.000 0.194 177 E C 1.787 178.393 176.600 0.010 0.000 0.988 177 E CA 1.598 58.005 56.400 0.012 0.000 0.811 177 E CB -0.197 29.507 29.700 0.006 0.000 0.746 177 E HN 0.688 nan 8.360 nan 0.000 0.466 178 K N 0.281 120.685 120.400 0.007 0.000 2.005 178 K HA -0.086 4.234 4.320 0.000 0.000 0.206 178 K C 2.324 178.930 176.600 0.011 0.000 1.044 178 K CA 1.131 57.422 56.287 0.006 0.000 0.942 178 K CB -0.139 32.361 32.500 0.000 0.000 0.727 178 K HN -0.123 nan 8.250 nan 0.000 0.439 179 K N 1.812 122.222 120.400 0.015 0.000 2.160 179 K HA -0.206 4.114 4.320 0.000 0.000 0.206 179 K C 1.972 178.588 176.600 0.027 0.000 1.047 179 K CA 1.543 57.844 56.287 0.023 0.000 0.930 179 K CB -0.042 32.478 32.500 0.033 0.000 0.720 179 K HN 0.145 nan 8.250 nan 0.000 0.450 180 E N 0.309 120.524 120.200 0.026 0.000 2.021 180 E HA -0.218 4.132 4.350 0.000 0.000 0.189 180 E C 1.909 178.519 176.600 0.016 0.000 0.980 180 E CA 1.372 57.786 56.400 0.024 0.000 0.803 180 E CB -0.145 29.569 29.700 0.023 0.000 0.766 180 E HN 0.536 nan 8.360 nan 0.000 0.449 181 Q N 0.902 120.710 119.800 0.012 0.000 2.217 181 Q HA -0.214 4.126 4.340 0.000 0.000 0.209 181 Q C 1.690 177.695 176.000 0.009 0.000 0.988 181 Q CA 2.265 58.073 55.803 0.009 0.000 0.878 181 Q CB -0.330 28.411 28.738 0.006 0.000 0.909 181 Q HN 0.378 nan 8.270 nan 0.000 0.424 182 E N 0.448 120.654 120.200 0.010 0.000 2.024 182 E HA 0.010 4.360 4.350 0.000 0.000 0.190 182 E C 2.035 178.642 176.600 0.012 0.000 0.974 182 E CA 0.764 57.170 56.400 0.010 0.000 0.810 182 E CB -0.219 29.487 29.700 0.010 0.000 0.775 182 E HN 0.373 nan 8.360 nan 0.000 0.453 183 I N 1.185 121.765 120.570 0.017 0.000 2.800 183 I HA -0.213 3.957 4.170 0.000 0.000 0.266 183 I C 1.873 177.999 176.117 0.015 0.000 1.249 183 I CA 0.758 62.069 61.300 0.019 0.000 1.458 183 I CB 0.244 38.260 38.000 0.026 0.000 1.093 183 I HN 0.091 nan 8.210 nan 0.000 0.466 184 L N -0.630 120.601 121.223 0.013 0.000 2.638 184 L HA 0.380 4.720 4.340 0.000 0.000 0.232 184 L C 1.495 178.370 176.870 0.008 0.000 1.099 184 L CA 0.095 54.941 54.840 0.010 0.000 0.883 184 L CB -0.018 42.047 42.059 0.010 0.000 1.136 184 L HN 0.177 nan 8.230 nan 0.000 0.492 185 G N 0.000 108.805 108.800 0.008 0.000 5.446 185 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 185 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 185 G CA 0.000 45.103 45.100 0.006 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925