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 3he0_1_C DATA FIRST_RESID 8 DATA SEQUENCE DKRDQILAAA EQLIAESGFQ GLSXQKLANE AGVAAGTIYR YFSDKEHLLE DATA SEQUENCE EVRLNVAKRI ASAVQAGVND DXPLKERYRT XWLNIWNLAG SNLNAISNRV DATA SEQUENCE QYDSLPCTTR NKTWELERKX FAQVDRLFNQ GKEEGVFKPL DNEVLSGLSF DATA SEQUENCE EASVALARKH ALGFYQLDDD ALEAAIEASW DAIIKH 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.250 176.300 -0.084 0.000 2.045 8 D CA 0.000 54.026 54.000 0.044 0.000 0.868 8 D CB 0.000 40.916 40.800 0.193 0.000 0.688 9 K N -0.202 120.064 120.400 -0.223 0.000 2.504 9 K HA 0.024 4.097 4.320 -0.411 0.000 0.195 9 K C 1.727 178.011 176.600 -0.527 0.000 1.036 9 K CA 0.365 56.420 56.287 -0.387 0.000 0.984 9 K CB -0.201 32.057 32.500 -0.405 0.000 0.788 9 K HN 0.445 nan 8.250 nan 0.000 0.488 10 R N 1.733 121.867 120.500 -0.610 0.000 2.094 10 R HA -0.186 3.907 4.340 -0.411 0.000 0.239 10 R C 1.193 177.447 176.300 -0.077 0.000 1.137 10 R CA 2.031 57.917 56.100 -0.356 0.000 0.943 10 R CB -0.065 30.151 30.300 -0.140 0.000 0.850 10 R HN 0.045 nan 8.270 nan 0.000 0.433 11 D N 0.143 120.502 120.400 -0.068 0.000 2.123 11 D HA -0.218 4.176 4.640 -0.411 0.000 0.196 11 D C 1.887 178.160 176.300 -0.044 0.000 0.992 11 D CA 1.219 55.201 54.000 -0.030 0.000 0.833 11 D CB -0.278 40.504 40.800 -0.030 0.000 0.954 11 D HN 0.423 nan 8.370 nan 0.000 0.455 12 Q N -0.011 119.745 119.800 -0.074 0.000 2.061 12 Q HA -0.138 3.955 4.340 -0.411 0.000 0.204 12 Q C 2.408 178.368 176.000 -0.067 0.000 0.984 12 Q CA 1.003 56.763 55.803 -0.071 0.000 0.846 12 Q CB -0.078 28.608 28.738 -0.086 0.000 0.902 12 Q HN 0.298 nan 8.270 nan 0.000 0.421 13 I N 0.392 120.920 120.570 -0.071 0.000 2.226 13 I HA -0.311 3.612 4.170 -0.411 0.000 0.245 13 I C 2.178 178.257 176.117 -0.064 0.000 1.100 13 I CA 0.903 62.177 61.300 -0.044 0.000 1.374 13 I CB -0.164 37.867 38.000 0.052 0.000 1.057 13 I HN 0.241 nan 8.210 nan 0.000 0.413 14 L N 0.310 121.515 121.223 -0.030 0.000 2.056 14 L HA -0.180 3.913 4.340 -0.411 0.000 0.207 14 L C 2.815 179.642 176.870 -0.071 0.000 1.078 14 L CA 1.306 56.111 54.840 -0.060 0.000 0.749 14 L CB -0.692 41.374 42.059 0.011 0.000 0.901 14 L HN 0.238 nan 8.230 nan 0.000 0.433 15 A N -0.081 122.707 122.820 -0.055 0.000 1.933 15 A HA -0.138 3.935 4.320 -0.411 0.000 0.218 15 A C 2.506 180.046 177.584 -0.073 0.000 1.175 15 A CA 1.640 53.642 52.037 -0.058 0.000 0.628 15 A CB -0.616 18.356 19.000 -0.047 0.000 0.814 15 A HN 0.401 nan 8.150 nan 0.000 0.444 16 A N -0.127 122.648 122.820 -0.075 0.000 1.898 16 A HA 0.211 4.285 4.320 -0.411 0.000 0.216 16 A C 2.495 180.016 177.584 -0.104 0.000 1.181 16 A CA 1.888 53.877 52.037 -0.080 0.000 0.620 16 A CB -0.979 17.978 19.000 -0.071 0.000 0.819 16 A HN 1.016 nan 8.150 nan 0.000 0.442 17 A N -0.069 122.675 122.820 -0.127 0.000 1.902 17 A HA -0.195 3.878 4.320 -0.411 0.000 0.217 17 A C 1.911 179.385 177.584 -0.183 0.000 1.181 17 A CA 1.776 53.716 52.037 -0.162 0.000 0.623 17 A CB -0.539 18.341 19.000 -0.199 0.000 0.818 17 A HN 0.638 nan 8.150 nan 0.000 0.443 18 E N -1.114 118.990 120.200 -0.160 0.000 2.077 18 E HA -0.244 3.859 4.350 -0.411 0.000 0.193 18 E C 2.269 178.776 176.600 -0.156 0.000 0.989 18 E CA 1.340 57.639 56.400 -0.169 0.000 0.800 18 E CB -0.144 29.488 29.700 -0.114 0.000 0.746 18 E HN 0.649 nan 8.360 nan 0.000 0.452 19 Q N 1.067 120.796 119.800 -0.119 0.000 2.061 19 Q HA -0.151 3.943 4.340 -0.411 0.000 0.204 19 Q C 2.012 177.944 176.000 -0.113 0.000 0.984 19 Q CA 1.477 57.219 55.803 -0.102 0.000 0.846 19 Q CB -0.276 28.414 28.738 -0.079 0.000 0.902 19 Q HN 0.291 nan 8.270 nan 0.000 0.421 20 L N -0.486 120.664 121.223 -0.122 0.000 2.046 20 L HA -0.165 3.929 4.340 -0.411 0.000 0.208 20 L C 2.357 179.131 176.870 -0.161 0.000 1.077 20 L CA 1.067 55.834 54.840 -0.123 0.000 0.747 20 L CB -0.432 41.558 42.059 -0.114 0.000 0.896 20 L HN 0.286 nan 8.230 nan 0.000 0.432 21 I N -0.279 120.149 120.570 -0.236 0.000 2.315 21 I HA -0.247 3.676 4.170 -0.411 0.000 0.248 21 I C 2.810 178.772 176.117 -0.259 0.000 1.117 21 I CA 0.959 62.054 61.300 -0.342 0.000 1.404 21 I CB -0.444 37.169 38.000 -0.645 0.000 1.071 21 I HN 0.184 nan 8.210 nan 0.000 0.419 22 A N 0.801 123.500 122.820 -0.201 0.000 1.892 22 A HA -0.261 3.813 4.320 -0.411 0.000 0.218 22 A C 2.169 179.691 177.584 -0.104 0.000 1.188 22 A CA 2.020 53.976 52.037 -0.135 0.000 0.631 22 A CB -0.614 18.322 19.000 -0.107 0.000 0.822 22 A HN 0.485 nan 8.150 nan 0.000 0.447 23 E N -0.923 119.217 120.200 -0.100 0.000 2.285 23 E HA 0.022 4.125 4.350 -0.411 0.000 0.194 23 E C 0.789 177.347 176.600 -0.069 0.000 0.997 23 E CA 1.010 57.365 56.400 -0.075 0.000 0.845 23 E CB 0.117 29.777 29.700 -0.067 0.000 0.782 23 E HN 0.529 nan 8.360 nan 0.000 0.491 24 S N -0.968 114.681 115.700 -0.085 0.000 2.874 24 S HA 0.335 4.559 4.470 -0.411 0.000 0.257 24 S C 0.052 174.614 174.600 -0.063 0.000 0.975 24 S CA -0.089 58.072 58.200 -0.065 0.000 1.326 24 S CB 1.675 64.840 63.200 -0.059 0.000 1.215 24 S HN 0.400 nan 8.310 nan 0.000 0.679 25 G N 1.167 109.910 108.800 -0.096 0.000 2.733 25 G HA2 -0.163 3.550 3.960 -0.411 0.000 0.686 25 G HA3 -0.163 3.550 3.960 -0.411 0.000 0.686 25 G C 0.013 174.862 174.900 -0.085 0.000 1.373 25 G CA -0.631 44.434 45.100 -0.058 0.000 0.838 25 G HN 0.127 nan 8.290 nan 0.000 0.588 26 F N 0.507 120.423 119.950 -0.057 0.000 2.095 26 F HA -0.117 4.163 4.527 -0.412 0.000 0.298 26 F C 3.033 178.803 175.800 -0.049 0.000 1.104 26 F CA 2.500 60.463 58.000 -0.061 0.000 1.232 26 F CB -0.215 38.741 39.000 -0.073 0.000 0.987 26 F HN 0.620 nan 8.300 nan 0.000 0.475 27 Q N -0.308 119.586 119.800 0.156 0.000 2.226 27 Q HA -0.108 3.985 4.340 -0.411 0.000 0.204 27 Q C 2.553 178.574 176.000 0.035 0.000 0.975 27 Q CA 1.144 56.991 55.803 0.074 0.000 0.866 27 Q CB -0.728 28.040 28.738 0.051 0.000 0.915 27 Q HN 0.543 nan 8.270 nan 0.000 0.440 28 G N 1.292 110.101 108.800 0.016 0.000 2.422 28 G HA2 -0.143 3.570 3.960 -0.411 0.000 0.218 28 G HA3 -0.143 3.570 3.960 -0.411 0.000 0.218 28 G C 0.600 175.490 174.900 -0.017 0.000 1.140 28 G CA -0.145 44.951 45.100 -0.008 0.000 0.775 28 G HN 0.187 nan 8.290 nan 0.000 0.545 29 L N 1.830 123.036 121.223 -0.028 0.000 2.559 29 L HA 0.358 4.451 4.340 -0.411 0.000 0.274 29 L C 0.666 177.523 176.870 -0.023 0.000 1.205 29 L CA -0.014 54.799 54.840 -0.045 0.000 0.907 29 L CB 0.867 42.885 42.059 -0.068 0.000 1.153 29 L HN 0.109 nan 8.230 nan 0.000 0.490 33 K N 0.998 121.392 120.400 -0.009 0.000 2.097 33 K HA 0.061 4.134 4.320 -0.411 0.000 0.206 33 K C 1.810 178.390 176.600 -0.034 0.000 1.049 33 K CA 1.538 57.813 56.287 -0.021 0.000 0.933 33 K CB -1.026 31.459 32.500 -0.025 0.000 0.717 33 K HN 0.226 nan 8.250 nan 0.000 0.442 34 L N 0.554 121.750 121.223 -0.045 0.000 2.012 34 L HA 0.017 4.110 4.340 -0.411 0.000 0.210 34 L C 2.746 179.586 176.870 -0.051 0.000 1.073 34 L CA 2.328 57.130 54.840 -0.064 0.000 0.748 34 L CB -0.911 41.095 42.059 -0.090 0.000 0.891 34 L HN 0.416 nan 8.230 nan 0.000 0.431 35 A N -0.088 122.710 122.820 -0.037 0.000 1.859 35 A HA -0.276 3.798 4.320 -0.411 0.000 0.217 35 A C 2.066 179.639 177.584 -0.017 0.000 1.198 35 A CA 2.129 54.153 52.037 -0.022 0.000 0.629 35 A CB -0.995 18.004 19.000 -0.002 0.000 0.830 35 A HN 0.632 nan 8.150 nan 0.000 0.446 36 N N -0.242 118.449 118.700 -0.014 0.000 2.104 36 N HA -0.180 4.313 4.740 -0.411 0.000 0.190 36 N C 1.637 177.134 175.510 -0.022 0.000 1.024 36 N CA 1.723 54.765 53.050 -0.013 0.000 0.853 36 N CB -0.495 37.986 38.487 -0.011 0.000 1.008 36 N HN 0.748 nan 8.380 nan 0.000 0.424 37 E N 0.406 120.587 120.200 -0.031 0.000 2.208 37 E HA 0.064 4.167 4.350 -0.411 0.000 0.193 37 E C 1.507 178.083 176.600 -0.039 0.000 0.988 37 E CA 0.951 57.329 56.400 -0.038 0.000 0.828 37 E CB -0.096 29.574 29.700 -0.049 0.000 0.763 37 E HN 0.359 nan 8.360 nan 0.000 0.478 38 A N -0.143 122.653 122.820 -0.039 0.000 2.178 38 A HA 0.349 4.422 4.320 -0.411 0.000 0.211 38 A C 1.454 179.019 177.584 -0.032 0.000 1.157 38 A CA 0.604 52.617 52.037 -0.041 0.000 0.780 38 A CB -0.424 18.548 19.000 -0.047 0.000 0.828 38 A HN 0.425 nan 8.150 nan 0.000 0.476 39 G N -1.023 107.764 108.800 -0.023 0.000 2.417 39 G HA2 0.066 3.780 3.960 -0.411 0.000 0.291 39 G HA3 0.066 3.780 3.960 -0.411 0.000 0.291 39 G C -0.403 174.492 174.900 -0.008 0.000 1.094 39 G CA 0.285 45.376 45.100 -0.015 0.000 1.146 39 G HN 1.301 nan 8.290 nan 0.000 0.519 40 V N -0.392 119.521 119.914 -0.001 0.000 3.036 40 V HA 0.695 4.569 4.120 -0.411 0.000 0.280 40 V C 0.446 176.553 176.094 0.021 0.000 1.497 40 V CA -0.367 61.939 62.300 0.010 0.000 0.982 40 V CB 1.779 33.602 31.823 0.001 0.000 1.171 40 V HN 1.970 nan 8.190 nan 0.000 0.444 41 A N 3.068 125.910 122.820 0.036 0.000 2.425 41 A HA 0.674 4.747 4.320 -0.411 0.000 0.242 41 A C 1.586 179.204 177.584 0.057 0.000 1.077 41 A CA 0.639 52.703 52.037 0.045 0.000 0.781 41 A CB 0.680 19.711 19.000 0.053 0.000 1.020 41 A HN 2.030 nan 8.150 nan 0.000 0.494 42 A N 2.072 124.932 122.820 0.067 0.000 1.948 42 A HA -0.040 4.033 4.320 -0.411 0.000 0.220 42 A C 2.277 179.953 177.584 0.153 0.000 1.177 42 A CA 2.565 54.657 52.037 0.092 0.000 0.636 42 A CB -1.375 17.701 19.000 0.125 0.000 0.815 42 A HN 1.524 nan 8.150 nan 0.000 0.449 43 G N -1.145 107.759 108.800 0.172 0.000 2.440 43 G HA2 -0.212 3.501 3.960 -0.411 0.000 0.218 43 G HA3 -0.212 3.501 3.960 -0.411 0.000 0.218 43 G C 1.555 176.564 174.900 0.181 0.000 1.154 43 G CA 1.674 46.903 45.100 0.215 0.000 0.767 43 G HN 0.448 nan 8.290 nan 0.000 0.552 44 T N 1.368 115.999 114.554 0.128 0.000 2.803 44 T HA -0.094 4.010 4.350 -0.411 0.000 0.269 44 T C 2.335 177.153 174.700 0.196 0.000 1.052 44 T CA 1.033 63.227 62.100 0.156 0.000 1.136 44 T CB -0.162 68.787 68.868 0.135 0.000 0.864 44 T HN 0.296 nan 8.240 nan 0.000 0.467 45 I N -0.152 120.458 120.570 0.066 0.000 2.286 45 I HA -0.175 3.748 4.170 -0.411 0.000 0.248 45 I C 1.843 177.946 176.117 -0.024 0.000 1.115 45 I CA 1.372 62.677 61.300 0.008 0.000 1.392 45 I CB -0.355 37.514 38.000 -0.219 0.000 1.065 45 I HN 0.246 nan 8.210 nan 0.000 0.418 46 Y N 0.650 121.054 120.300 0.173 0.000 2.571 46 Y HA -0.027 4.277 4.550 -0.411 0.000 0.294 46 Y C 2.284 178.192 175.900 0.014 0.000 1.141 46 Y CA 0.555 58.716 58.100 0.101 0.000 1.308 46 Y CB -0.497 37.999 38.460 0.061 0.000 1.002 46 Y HN 0.056 nan 8.280 nan 0.000 0.551 47 R N -1.520 119.022 120.500 0.070 0.000 2.299 47 R HA -0.032 4.062 4.340 -0.411 0.000 0.197 47 R C 0.497 176.483 176.300 -0.523 0.000 0.971 47 R CA 0.930 56.912 56.100 -0.197 0.000 1.030 47 R CB -0.050 30.099 30.300 -0.251 0.000 0.932 47 R HN 0.419 nan 8.270 nan 0.000 0.477 48 Y N -1.789 118.399 120.300 -0.185 0.000 2.526 48 Y HA 0.263 4.566 4.550 -0.411 0.000 0.265 48 Y C 0.021 175.415 175.900 -0.843 0.000 1.092 48 Y CA -0.297 57.483 58.100 -0.534 0.000 1.277 48 Y CB 0.835 38.870 38.460 -0.709 0.000 1.228 48 Y HN -0.206 nan 8.280 nan 0.000 0.507 49 F N -0.708 119.316 119.950 0.124 0.000 2.561 49 F HA 0.290 4.571 4.527 -0.411 0.000 0.313 49 F C 1.020 176.887 175.800 0.112 0.000 1.126 49 F CA -1.191 56.864 58.000 0.091 0.000 0.918 49 F CB 1.688 40.732 39.000 0.074 0.000 1.199 49 F HN -0.213 nan 8.300 nan 0.000 0.444 50 S N -0.188 115.636 115.700 0.207 0.000 2.406 50 S HA 0.078 4.301 4.470 -0.411 0.000 0.228 50 S C -0.033 174.743 174.600 0.294 0.000 1.020 50 S CA 1.227 59.506 58.200 0.132 0.000 0.965 50 S CB -0.511 62.588 63.200 -0.170 0.000 0.798 50 S HN 0.770 nan 8.310 nan 0.000 0.488 51 D N -1.273 119.335 120.400 0.347 0.000 2.738 51 D HA 0.219 4.613 4.640 -0.411 0.000 0.308 51 D C 0.215 176.677 176.300 0.269 0.000 1.311 51 D CA -0.850 53.364 54.000 0.358 0.000 0.799 51 D CB 0.490 41.462 40.800 0.287 0.000 1.332 51 D HN -0.103 nan 8.370 nan 0.000 0.441 52 K N -0.425 120.089 120.400 0.190 0.000 2.063 52 K HA -0.190 3.884 4.320 -0.411 0.000 0.208 52 K C 1.160 177.810 176.600 0.083 0.000 1.048 52 K CA 1.797 58.142 56.287 0.096 0.000 0.928 52 K CB -0.096 32.449 32.500 0.076 0.000 0.713 52 K HN 0.426 nan 8.250 nan 0.000 0.442 53 E N -0.466 119.795 120.200 0.102 0.000 2.110 53 E HA -0.172 3.931 4.350 -0.411 0.000 0.193 53 E C 1.872 178.458 176.600 -0.024 0.000 0.988 53 E CA 1.560 57.973 56.400 0.022 0.000 0.804 53 E CB -0.289 29.401 29.700 -0.018 0.000 0.745 53 E HN 0.486 nan 8.360 nan 0.000 0.458 54 H N -0.411 118.716 119.070 0.095 0.000 2.363 54 H HA -0.014 4.296 4.556 -0.411 0.000 0.301 54 H C 1.884 177.276 175.328 0.106 0.000 1.074 54 H CA 1.193 57.322 56.048 0.135 0.000 1.354 54 H CB -0.194 29.688 29.762 0.200 0.000 1.397 54 H HN 0.078 nan 8.280 nan 0.000 0.516 55 L N 0.453 121.738 121.223 0.103 0.000 1.989 55 L HA -0.172 3.922 4.340 -0.411 0.000 0.211 55 L C 1.831 178.615 176.870 -0.144 0.000 1.071 55 L CA 1.579 56.246 54.840 -0.288 0.000 0.749 55 L CB -0.665 41.120 42.059 -0.457 0.000 0.890 55 L HN 0.258 nan 8.230 nan 0.000 0.431 56 L N -0.587 120.620 121.223 -0.026 0.000 2.079 56 L HA -0.212 3.881 4.340 -0.411 0.000 0.210 56 L C 2.608 179.528 176.870 0.084 0.000 1.081 56 L CA 1.494 56.378 54.840 0.074 0.000 0.752 56 L CB -0.671 41.471 42.059 0.139 0.000 0.896 56 L HN 0.386 nan 8.230 nan 0.000 0.433 57 E N 0.339 120.563 120.200 0.041 0.000 2.077 57 E HA -0.213 3.890 4.350 -0.411 0.000 0.193 57 E C 2.054 178.709 176.600 0.092 0.000 0.989 57 E CA 1.209 57.639 56.400 0.049 0.000 0.800 57 E CB 0.039 29.748 29.700 0.016 0.000 0.746 57 E HN 0.300 nan 8.360 nan 0.000 0.452 58 E N 0.031 120.298 120.200 0.112 0.000 2.110 58 E HA -0.114 3.990 4.350 -0.411 0.000 0.193 58 E C 2.267 178.923 176.600 0.092 0.000 0.988 58 E CA 1.001 57.487 56.400 0.143 0.000 0.804 58 E CB -0.388 29.478 29.700 0.277 0.000 0.745 58 E HN 0.223 nan 8.360 nan 0.000 0.458 59 V N 1.604 121.546 119.914 0.046 0.000 2.287 59 V HA -0.289 3.584 4.120 -0.411 0.000 0.248 59 V C 2.446 178.617 176.094 0.129 0.000 1.053 59 V CA 1.994 64.328 62.300 0.057 0.000 1.027 59 V CB -0.494 31.349 31.823 0.033 0.000 0.646 59 V HN 0.203 nan 8.190 nan 0.000 0.447 60 R N -0.392 120.212 120.500 0.173 0.000 2.083 60 R HA -0.149 3.944 4.340 -0.411 0.000 0.237 60 R C 2.284 178.670 176.300 0.143 0.000 1.137 60 R CA 1.616 57.816 56.100 0.166 0.000 0.951 60 R CB -0.480 29.884 30.300 0.106 0.000 0.851 60 R HN 0.427 nan 8.270 nan 0.000 0.434 61 L N 0.222 121.518 121.223 0.121 0.000 2.093 61 L HA -0.151 3.943 4.340 -0.411 0.000 0.208 61 L C 2.213 179.133 176.870 0.083 0.000 1.085 61 L CA 1.189 56.093 54.840 0.106 0.000 0.755 61 L CB -0.449 41.668 42.059 0.097 0.000 0.904 61 L HN 0.240 nan 8.230 nan 0.000 0.435 62 N N -0.140 118.607 118.700 0.078 0.000 2.142 62 N HA -0.147 4.347 4.740 -0.411 0.000 0.186 62 N C 1.738 177.275 175.510 0.045 0.000 1.023 62 N CA 1.029 54.111 53.050 0.053 0.000 0.852 62 N CB 0.002 38.518 38.487 0.049 0.000 0.998 62 N HN -0.018 nan 8.380 nan 0.000 0.424 63 V N 0.790 120.742 119.914 0.064 0.000 2.287 63 V HA -0.230 3.643 4.120 -0.411 0.000 0.248 63 V C 2.407 178.551 176.094 0.085 0.000 1.053 63 V CA 1.914 64.255 62.300 0.069 0.000 1.027 63 V CB -1.226 30.652 31.823 0.092 0.000 0.646 63 V HN 0.499 nan 8.190 nan 0.000 0.447 64 A N -0.150 122.740 122.820 0.116 0.000 1.883 64 A HA -0.307 3.767 4.320 -0.411 0.000 0.217 64 A C 2.354 179.960 177.584 0.036 0.000 1.186 64 A CA 2.367 54.490 52.037 0.142 0.000 0.624 64 A CB -0.559 18.552 19.000 0.185 0.000 0.822 64 A HN 0.554 nan 8.150 nan 0.000 0.444 65 K N -0.412 119.985 120.400 -0.005 0.000 2.063 65 K HA -0.187 3.886 4.320 -0.411 0.000 0.208 65 K C 2.243 178.795 176.600 -0.081 0.000 1.048 65 K CA 1.624 57.866 56.287 -0.074 0.000 0.928 65 K CB -0.193 32.283 32.500 -0.039 0.000 0.713 65 K HN 0.469 nan 8.250 nan 0.000 0.442 66 R N 0.285 120.767 120.500 -0.031 0.000 2.092 66 R HA -0.023 4.070 4.340 -0.411 0.000 0.231 66 R C 2.409 178.695 176.300 -0.024 0.000 1.119 66 R CA 1.397 57.480 56.100 -0.028 0.000 0.970 66 R CB -0.278 30.017 30.300 -0.009 0.000 0.864 66 R HN 0.267 nan 8.270 nan 0.000 0.440 67 I N 0.689 121.265 120.570 0.011 0.000 2.179 67 I HA -0.278 3.645 4.170 -0.411 0.000 0.242 67 I C 2.622 178.744 176.117 0.009 0.000 1.088 67 I CA 1.314 62.646 61.300 0.055 0.000 1.357 67 I CB -0.462 37.629 38.000 0.151 0.000 1.051 67 I HN 0.199 nan 8.210 nan 0.000 0.409 68 A N 0.205 122.919 122.820 -0.177 0.000 1.908 68 A HA -0.280 3.793 4.320 -0.411 0.000 0.218 68 A C 2.511 179.922 177.584 -0.289 0.000 1.181 68 A CA 2.431 54.126 52.037 -0.569 0.000 0.627 68 A CB -0.909 17.431 19.000 -1.101 0.000 0.818 68 A HN 0.485 nan 8.150 nan 0.000 0.445 69 S N -0.100 115.484 115.700 -0.193 0.000 2.368 69 S HA -0.009 4.215 4.470 -0.411 0.000 0.224 69 S C 2.173 176.728 174.600 -0.074 0.000 1.029 69 S CA 1.593 59.720 58.200 -0.122 0.000 0.988 69 S CB -0.579 62.565 63.200 -0.093 0.000 0.838 69 S HN 0.932 nan 8.310 nan 0.000 0.462 70 A N 1.067 123.856 122.820 -0.052 0.000 1.883 70 A HA -0.002 4.072 4.320 -0.411 0.000 0.217 70 A C 2.424 179.993 177.584 -0.026 0.000 1.186 70 A CA 1.923 53.944 52.037 -0.027 0.000 0.624 70 A CB -1.217 17.776 19.000 -0.011 0.000 0.822 70 A HN 0.515 nan 8.150 nan 0.000 0.444 71 V N -0.288 119.612 119.914 -0.023 0.000 2.515 71 V HA -0.245 3.628 4.120 -0.411 0.000 0.250 71 V C 2.218 178.274 176.094 -0.063 0.000 1.058 71 V CA 2.163 64.444 62.300 -0.032 0.000 1.064 71 V CB -0.692 31.162 31.823 0.050 0.000 0.675 71 V HN 0.683 nan 8.190 nan 0.000 0.461 72 Q N -0.470 119.294 119.800 -0.060 0.000 2.247 72 Q HA 0.391 4.484 4.340 -0.411 0.000 0.204 72 Q C 0.776 176.752 176.000 -0.041 0.000 0.872 72 Q CA 0.056 55.825 55.803 -0.057 0.000 0.951 72 Q CB 0.435 29.131 28.738 -0.070 0.000 1.099 72 Q HN 0.589 nan 8.270 nan 0.000 0.501 73 A N 0.655 123.455 122.820 -0.034 0.000 2.524 73 A HA 0.386 4.459 4.320 -0.411 0.000 0.250 73 A C 1.258 178.836 177.584 -0.010 0.000 1.078 73 A CA 0.822 52.846 52.037 -0.021 0.000 0.761 73 A CB -0.428 18.563 19.000 -0.014 0.000 1.012 73 A HN 0.539 nan 8.150 nan 0.000 0.500 74 G N 1.215 110.011 108.800 -0.007 0.000 2.160 74 G HA2 -0.143 3.570 3.960 -0.411 0.000 0.251 74 G HA3 -0.143 3.570 3.960 -0.411 0.000 0.251 74 G C 0.089 174.991 174.900 0.004 0.000 1.008 74 G CA 0.221 45.321 45.100 0.000 0.000 0.724 74 G HN 1.396 nan 8.290 nan 0.000 0.514 75 V N 1.245 121.160 119.914 0.001 0.000 2.407 75 V HA 0.553 4.426 4.120 -0.411 0.000 0.278 75 V C 0.214 176.314 176.094 0.011 0.000 1.037 75 V CA -0.858 61.448 62.300 0.010 0.000 0.900 75 V CB 1.692 33.519 31.823 0.007 0.000 0.983 75 V HN 0.457 nan 8.190 nan 0.000 0.459 76 N N 3.628 122.339 118.700 0.017 0.000 2.407 76 N HA 0.242 4.736 4.740 -0.411 0.000 0.277 76 N C 0.442 175.966 175.510 0.024 0.000 0.995 76 N CA -0.449 52.610 53.050 0.016 0.000 0.903 76 N CB 1.957 40.451 38.487 0.012 0.000 1.218 76 N HN 0.579 nan 8.380 nan 0.000 0.487 77 D N 1.068 121.482 120.400 0.023 0.000 2.310 77 D HA -0.080 4.314 4.640 -0.411 0.000 0.212 77 D C -0.288 176.030 176.300 0.030 0.000 0.965 77 D CA 1.021 55.040 54.000 0.031 0.000 0.879 77 D CB 0.450 41.267 40.800 0.028 0.000 0.921 77 D HN 0.611 nan 8.370 nan 0.000 0.510 81 L N 0.425 121.700 121.223 0.086 0.000 1.978 81 L HA -0.241 3.852 4.340 -0.411 0.000 0.218 81 L C 2.149 179.161 176.870 0.237 0.000 1.075 81 L CA 1.998 56.949 54.840 0.184 0.000 0.767 81 L CB -0.157 42.021 42.059 0.198 0.000 0.890 81 L HN 0.589 nan 8.230 nan 0.000 0.434 82 K N -0.685 119.748 120.400 0.054 0.000 2.211 82 K HA -0.164 3.910 4.320 -0.411 0.000 0.203 82 K C 1.940 178.489 176.600 -0.085 0.000 1.050 82 K CA 0.897 57.013 56.287 -0.287 0.000 0.945 82 K CB 0.186 32.244 32.500 -0.737 0.000 0.732 82 K HN 0.261 nan 8.250 nan 0.000 0.451 83 E N 0.559 120.745 120.200 -0.024 0.000 2.072 83 E HA -0.165 3.938 4.350 -0.411 0.000 0.191 83 E C 2.055 178.698 176.600 0.072 0.000 0.985 83 E CA 1.106 57.509 56.400 0.005 0.000 0.801 83 E CB -0.033 29.665 29.700 -0.002 0.000 0.750 83 E HN 0.293 nan 8.360 nan 0.000 0.452 84 R N -0.171 120.401 120.500 0.120 0.000 2.081 84 R HA -0.145 3.948 4.340 -0.411 0.000 0.235 84 R C 2.343 178.786 176.300 0.238 0.000 1.131 84 R CA 1.276 57.466 56.100 0.150 0.000 0.960 84 R CB -0.520 29.873 30.300 0.155 0.000 0.856 84 R HN 0.184 nan 8.270 nan 0.000 0.436 85 Y N 1.601 122.043 120.300 0.236 0.000 2.053 85 Y HA -0.293 4.021 4.550 -0.393 0.000 0.277 85 Y C 2.217 178.330 175.900 0.355 0.000 1.159 85 Y CA 1.703 60.043 58.100 0.399 0.000 1.125 85 Y CB -0.111 38.606 38.460 0.429 0.000 0.969 85 Y HN -0.114 nan 8.280 nan 0.000 0.492 86 R N -0.164 120.439 120.500 0.172 0.000 2.083 86 R HA -0.114 3.979 4.340 -0.411 0.000 0.237 86 R C 1.196 177.539 176.300 0.072 0.000 1.137 86 R CA 1.437 57.557 56.100 0.034 0.000 0.951 86 R CB -0.916 29.373 30.300 -0.018 0.000 0.851 86 R HN 0.273 nan 8.270 nan 0.000 0.434 90 L N 1.832 123.324 121.223 0.448 0.000 2.141 90 L HA -0.145 3.948 4.340 -0.411 0.000 0.209 90 L C 1.848 178.859 176.870 0.236 0.000 1.094 90 L CA 1.413 56.469 54.840 0.359 0.000 0.763 90 L CB -0.776 41.406 42.059 0.205 0.000 0.908 90 L HN 0.093 nan 8.230 nan 0.000 0.437 91 N N 0.360 119.135 118.700 0.125 0.000 2.166 91 N HA -0.149 4.344 4.740 -0.411 0.000 0.186 91 N C 1.879 177.414 175.510 0.042 0.000 1.019 91 N CA 1.377 54.466 53.050 0.065 0.000 0.856 91 N CB -0.226 38.266 38.487 0.008 0.000 0.993 91 N HN 0.316 nan 8.380 nan 0.000 0.426 92 I N -0.077 120.490 120.570 -0.005 0.000 2.226 92 I HA -0.245 3.678 4.170 -0.411 0.000 0.245 92 I C 2.402 178.505 176.117 -0.024 0.000 1.100 92 I CA 0.805 62.069 61.300 -0.060 0.000 1.374 92 I CB -0.190 37.714 38.000 -0.160 0.000 1.057 92 I HN 0.308 nan 8.210 nan 0.000 0.413 93 W N 2.568 123.759 121.300 -0.182 0.000 2.338 93 W HA -0.254 4.160 4.660 -0.410 0.000 0.304 93 W C 1.823 178.323 176.519 -0.032 0.000 1.212 93 W CA 1.982 59.249 57.345 -0.131 0.000 1.264 93 W CB -0.420 29.025 29.460 -0.024 0.000 1.142 93 W HN 0.234 nan 8.180 nan 0.000 0.512 94 N N 0.403 119.196 118.700 0.155 0.000 2.457 94 N HA -0.072 4.421 4.740 -0.411 0.000 0.180 94 N C 1.850 177.346 175.510 -0.022 0.000 1.050 94 N CA 0.561 53.650 53.050 0.065 0.000 0.906 94 N CB -0.379 38.185 38.487 0.128 0.000 0.968 94 N HN 0.100 nan 8.380 nan 0.000 0.445 95 L N 0.870 122.072 121.223 -0.036 0.000 2.201 95 L HA 0.034 4.127 4.340 -0.411 0.000 0.212 95 L C 0.873 177.690 176.870 -0.089 0.000 1.105 95 L CA -0.312 54.498 54.840 -0.049 0.000 0.775 95 L CB -0.365 41.673 42.059 -0.034 0.000 0.913 95 L HN 0.136 nan 8.230 nan 0.000 0.440 96 A N -0.013 122.713 122.820 -0.155 0.000 2.567 96 A HA 0.306 4.379 4.320 -0.411 0.000 0.240 96 A C 1.446 178.934 177.584 -0.159 0.000 1.053 96 A CA 0.667 52.588 52.037 -0.193 0.000 0.755 96 A CB -0.368 18.430 19.000 -0.336 0.000 0.978 96 A HN 0.611 nan 8.150 nan 0.000 0.507 97 G N 1.411 110.130 108.800 -0.135 0.000 2.184 97 G HA2 -0.187 3.526 3.960 -0.411 0.000 0.264 97 G HA3 -0.187 3.526 3.960 -0.411 0.000 0.264 97 G C 0.606 175.453 174.900 -0.087 0.000 0.975 97 G CA 1.106 46.135 45.100 -0.119 0.000 0.642 97 G HN 2.224 nan 8.290 nan 0.000 0.536 98 S N -0.745 114.911 115.700 -0.074 0.000 2.652 98 S HA 0.520 4.743 4.470 -0.411 0.000 0.270 98 S C 1.132 175.702 174.600 -0.050 0.000 1.243 98 S CA 0.476 58.643 58.200 -0.054 0.000 0.999 98 S CB 1.534 64.709 63.200 -0.042 0.000 0.973 98 S HN 0.228 nan 8.310 nan 0.000 0.544 99 N N 0.513 119.186 118.700 -0.045 0.000 2.166 99 N HA -0.017 4.477 4.740 -0.411 0.000 0.186 99 N C 1.540 177.025 175.510 -0.040 0.000 1.019 99 N CA 1.415 54.437 53.050 -0.047 0.000 0.856 99 N CB -0.588 37.871 38.487 -0.047 0.000 0.993 99 N HN 0.668 nan 8.380 nan 0.000 0.426 100 L N 0.020 121.226 121.223 -0.028 0.000 2.012 100 L HA -0.190 3.903 4.340 -0.411 0.000 0.210 100 L C 1.808 178.678 176.870 0.001 0.000 1.073 100 L CA 1.110 55.944 54.840 -0.011 0.000 0.748 100 L CB -0.472 41.587 42.059 -0.000 0.000 0.891 100 L HN 0.248 nan 8.230 nan 0.000 0.431 101 N N -0.062 118.632 118.700 -0.010 0.000 2.120 101 N HA -0.147 4.346 4.740 -0.411 0.000 0.188 101 N C 1.794 177.300 175.510 -0.006 0.000 1.024 101 N CA 1.460 54.507 53.050 -0.005 0.000 0.852 101 N CB -0.299 38.169 38.487 -0.031 0.000 1.003 101 N HN 0.315 nan 8.380 nan 0.000 0.424 102 A N 0.623 123.428 122.820 -0.026 0.000 1.908 102 A HA -0.102 3.971 4.320 -0.411 0.000 0.218 102 A C 2.235 179.808 177.584 -0.019 0.000 1.181 102 A CA 1.132 53.151 52.037 -0.030 0.000 0.627 102 A CB -0.707 18.263 19.000 -0.049 0.000 0.818 102 A HN 0.269 nan 8.150 nan 0.000 0.445 103 I N -1.057 119.496 120.570 -0.027 0.000 2.252 103 I HA -0.173 3.750 4.170 -0.411 0.000 0.245 103 I C 2.799 178.964 176.117 0.079 0.000 1.102 103 I CA 1.368 62.644 61.300 -0.040 0.000 1.385 103 I CB -0.252 37.700 38.000 -0.080 0.000 1.064 103 I HN 0.383 nan 8.210 nan 0.000 0.414 104 S N 1.148 116.897 115.700 0.082 0.000 2.355 104 S HA -0.175 4.048 4.470 -0.411 0.000 0.222 104 S C 1.860 176.520 174.600 0.100 0.000 1.031 104 S CA 1.677 59.949 58.200 0.119 0.000 0.993 104 S CB -0.308 62.955 63.200 0.105 0.000 0.859 104 S HN 0.388 nan 8.310 nan 0.000 0.453 105 N N 1.024 119.765 118.700 0.069 0.000 2.348 105 N HA -0.055 4.438 4.740 -0.411 0.000 0.185 105 N C 1.653 177.197 175.510 0.056 0.000 1.019 105 N CA 0.729 53.810 53.050 0.052 0.000 0.880 105 N CB -0.390 38.114 38.487 0.027 0.000 0.965 105 N HN 0.289 nan 8.380 nan 0.000 0.437 106 R N 0.159 120.725 120.500 0.110 0.000 2.236 106 R HA 0.136 4.229 4.340 -0.411 0.000 0.208 106 R C -0.260 176.166 176.300 0.210 0.000 1.036 106 R CA 0.097 56.309 56.100 0.186 0.000 1.001 106 R CB 0.024 30.444 30.300 0.200 0.000 0.896 106 R HN -0.079 nan 8.270 nan 0.000 0.464 107 V N 3.013 122.950 119.914 0.038 0.000 2.425 107 V HA 0.007 3.880 4.120 -0.411 0.000 0.276 107 V C 0.080 175.818 176.094 -0.595 0.000 1.017 107 V CA 0.253 62.214 62.300 -0.566 0.000 1.062 107 V CB 1.083 32.465 31.823 -0.736 0.000 0.997 107 V HN 0.242 nan 8.190 nan 0.000 0.476 108 Q N 5.149 124.634 119.800 -0.526 0.000 2.810 108 Q HA 0.214 4.308 4.340 -0.411 0.000 0.236 108 Q C 0.481 176.304 176.000 -0.295 0.000 1.278 108 Q CA -0.243 55.377 55.803 -0.305 0.000 1.065 108 Q CB 0.236 28.869 28.738 -0.174 0.000 1.364 108 Q HN 0.797 nan 8.270 nan 0.000 0.570 109 Y N 0.157 120.376 120.300 -0.135 0.000 2.241 109 Y HA -0.257 4.047 4.550 -0.411 0.000 0.286 109 Y C 1.871 177.708 175.900 -0.104 0.000 1.166 109 Y CA 1.369 59.397 58.100 -0.121 0.000 1.203 109 Y CB -0.015 38.377 38.460 -0.113 0.000 0.977 109 Y HN 0.388 nan 8.280 nan 0.000 0.529 110 D N -1.083 119.350 120.400 0.053 0.000 2.309 110 D HA -0.125 4.268 4.640 -0.411 0.000 0.212 110 D C 2.066 178.354 176.300 -0.019 0.000 0.968 110 D CA 1.138 55.142 54.000 0.007 0.000 0.882 110 D CB -0.051 40.747 40.800 -0.003 0.000 0.918 110 D HN 0.199 nan 8.370 nan 0.000 0.503 111 S N -1.334 114.339 115.700 -0.045 0.000 2.511 111 S HA 0.212 4.435 4.470 -0.411 0.000 0.214 111 S C 0.785 175.353 174.600 -0.054 0.000 0.997 111 S CA -0.415 57.754 58.200 -0.052 0.000 0.908 111 S CB 0.118 63.276 63.200 -0.070 0.000 0.803 111 S HN 0.100 nan 8.310 nan 0.000 0.504 112 L N 2.505 123.695 121.223 -0.055 0.000 2.464 112 L HA 0.304 4.397 4.340 -0.411 0.000 0.264 112 L C -2.006 174.854 176.870 -0.017 0.000 1.199 112 L CA -1.832 52.983 54.840 -0.041 0.000 0.818 112 L CB 0.029 42.076 42.059 -0.021 0.000 1.102 112 L HN 0.129 nan 8.230 nan 0.000 0.473 113 P HA 0.015 nan 4.420 nan 0.000 0.272 113 P C 0.434 177.737 177.300 0.004 0.000 1.240 113 P CA -0.571 62.526 63.100 -0.005 0.000 0.791 113 P CB 0.432 32.129 31.700 -0.006 0.000 0.978 114 C N -1.822 117.479 119.300 0.003 0.000 2.446 114 C HA -0.129 4.085 4.460 -0.411 0.000 0.277 114 C C 2.534 177.535 174.990 0.018 0.000 1.275 114 C CA 1.475 60.495 59.018 0.005 0.000 1.727 114 C CB -2.107 25.633 27.740 0.000 0.000 2.010 114 C HN 0.646 nan 8.230 nan 0.000 0.486 115 T N 0.921 115.486 114.554 0.018 0.000 2.635 115 T HA -0.182 3.922 4.350 -0.411 0.000 0.267 115 T C 1.799 176.520 174.700 0.035 0.000 1.040 115 T CA 3.035 65.151 62.100 0.026 0.000 1.156 115 T CB -0.801 68.079 68.868 0.021 0.000 0.863 115 T HN 0.736 nan 8.240 nan 0.000 0.430 116 T N 1.149 115.719 114.554 0.027 0.000 2.701 116 T HA 0.010 4.113 4.350 -0.411 0.000 0.263 116 T C 2.560 177.301 174.700 0.068 0.000 1.040 116 T CA 2.070 64.190 62.100 0.034 0.000 1.147 116 T CB -0.858 68.014 68.868 0.007 0.000 0.865 116 T HN 0.550 nan 8.240 nan 0.000 0.426 117 R N 2.311 122.849 120.500 0.064 0.000 2.133 117 R HA -0.203 3.890 4.340 -0.411 0.000 0.245 117 R C 2.191 178.554 176.300 0.103 0.000 1.137 117 R CA 2.332 58.482 56.100 0.084 0.000 0.947 117 R CB -1.789 28.529 30.300 0.031 0.000 0.865 117 R HN 0.417 nan 8.270 nan 0.000 0.437 118 N N -0.214 118.539 118.700 0.088 0.000 2.250 118 N HA -0.092 4.401 4.740 -0.411 0.000 0.181 118 N C 1.825 177.430 175.510 0.158 0.000 1.017 118 N CA 1.568 54.698 53.050 0.134 0.000 0.866 118 N CB -0.157 38.384 38.487 0.090 0.000 0.985 118 N HN 0.697 nan 8.380 nan 0.000 0.429 119 K N 0.531 120.998 120.400 0.112 0.000 1.991 119 K HA -0.104 3.970 4.320 -0.411 0.000 0.212 119 K C 1.731 178.403 176.600 0.120 0.000 1.049 119 K CA 1.847 58.193 56.287 0.098 0.000 0.932 119 K CB -0.233 32.312 32.500 0.075 0.000 0.717 119 K HN 0.016 nan 8.250 nan 0.000 0.441 120 T N 0.621 115.263 114.554 0.145 0.000 2.635 120 T HA -0.230 3.873 4.350 -0.411 0.000 0.267 120 T C 1.287 176.118 174.700 0.217 0.000 1.040 120 T CA 1.538 63.744 62.100 0.177 0.000 1.156 120 T CB -0.575 68.423 68.868 0.217 0.000 0.863 120 T HN 0.503 nan 8.240 nan 0.000 0.430 121 W N 2.333 123.642 121.300 0.015 0.000 2.335 121 W HA -0.165 4.247 4.660 -0.415 0.000 0.311 121 W C 2.383 178.911 176.519 0.015 0.000 1.213 121 W CA 1.707 59.039 57.345 -0.022 0.000 1.274 121 W CB -0.162 29.249 29.460 -0.081 0.000 1.148 121 W HN 0.310 nan 8.180 nan 0.000 0.498 122 E N 0.968 121.174 120.200 0.009 0.000 2.051 122 E HA -0.243 3.860 4.350 -0.411 0.000 0.192 122 E C 2.285 178.828 176.600 -0.095 0.000 0.991 122 E CA 1.663 58.001 56.400 -0.104 0.000 0.799 122 E CB -0.848 28.858 29.700 0.010 0.000 0.748 122 E HN 0.381 nan 8.360 nan 0.000 0.449 123 L N 0.624 121.837 121.223 -0.018 0.000 2.042 123 L HA -0.186 3.907 4.340 -0.411 0.000 0.210 123 L C 2.630 179.489 176.870 -0.018 0.000 1.076 123 L CA 1.652 56.490 54.840 -0.004 0.000 0.749 123 L CB -0.367 41.713 42.059 0.036 0.000 0.893 123 L HN 0.152 nan 8.230 nan 0.000 0.432 124 E N -0.511 119.679 120.200 -0.016 0.000 2.106 124 E HA -0.221 3.882 4.350 -0.411 0.000 0.192 124 E C 2.274 178.890 176.600 0.025 0.000 0.984 124 E CA 0.520 56.942 56.400 0.037 0.000 0.806 124 E CB -0.115 29.652 29.700 0.112 0.000 0.750 124 E HN 0.289 nan 8.360 nan 0.000 0.458 125 R N 1.791 122.163 120.500 -0.213 0.000 2.105 125 R HA -0.112 3.981 4.340 -0.411 0.000 0.239 125 R C 0.652 176.951 176.300 -0.001 0.000 1.135 125 R CA 0.998 56.984 56.100 -0.190 0.000 0.967 125 R CB 0.009 30.074 30.300 -0.392 0.000 0.861 125 R HN 0.066 nan 8.270 nan 0.000 0.442 129 A N -0.217 122.643 122.820 0.067 0.000 1.940 129 A HA -0.227 3.846 4.320 -0.411 0.000 0.219 129 A C 2.093 179.717 177.584 0.067 0.000 1.176 129 A CA 2.041 54.114 52.037 0.060 0.000 0.631 129 A CB -0.298 18.715 19.000 0.020 0.000 0.814 129 A HN 0.575 nan 8.150 nan 0.000 0.446 130 Q N -0.642 119.185 119.800 0.046 0.000 2.167 130 Q HA -0.090 4.003 4.340 -0.411 0.000 0.202 130 Q C 2.122 178.155 176.000 0.055 0.000 0.970 130 Q CA 1.437 57.264 55.803 0.041 0.000 0.855 130 Q CB -0.270 28.477 28.738 0.016 0.000 0.911 130 Q HN 0.549 nan 8.270 nan 0.000 0.438 131 V N 1.390 121.356 119.914 0.087 0.000 2.358 131 V HA -0.242 3.631 4.120 -0.411 0.000 0.246 131 V C 1.696 177.851 176.094 0.101 0.000 1.047 131 V CA 1.822 64.165 62.300 0.072 0.000 1.035 131 V CB -0.454 31.469 31.823 0.167 0.000 0.658 131 V HN 0.321 nan 8.190 nan 0.000 0.452 132 D N -0.047 120.460 120.400 0.178 0.000 2.123 132 D HA -0.158 4.236 4.640 -0.411 0.000 0.196 132 D C 2.420 178.828 176.300 0.180 0.000 0.992 132 D CA 1.252 55.381 54.000 0.215 0.000 0.833 132 D CB -0.168 40.728 40.800 0.160 0.000 0.954 132 D HN 0.404 nan 8.370 nan 0.000 0.455 133 R N 0.081 120.653 120.500 0.120 0.000 2.092 133 R HA -0.082 4.012 4.340 -0.411 0.000 0.231 133 R C 2.390 178.765 176.300 0.124 0.000 1.119 133 R CA 0.301 56.466 56.100 0.108 0.000 0.970 133 R CB -0.391 29.954 30.300 0.075 0.000 0.864 133 R HN 0.137 nan 8.270 nan 0.000 0.440 134 L N 0.339 121.616 121.223 0.090 0.000 1.970 134 L HA -0.188 3.905 4.340 -0.411 0.000 0.212 134 L C 1.860 178.893 176.870 0.271 0.000 1.071 134 L CA 1.879 56.787 54.840 0.112 0.000 0.751 134 L CB -0.433 41.614 42.059 -0.020 0.000 0.889 134 L HN -0.031 nan 8.230 nan 0.000 0.432 135 F N 0.107 120.262 119.950 0.342 0.000 2.186 135 F HA -0.137 4.139 4.527 -0.418 0.000 0.299 135 F C 2.446 178.424 175.800 0.298 0.000 1.090 135 F CA 1.132 59.333 58.000 0.335 0.000 1.307 135 F CB -1.192 37.885 39.000 0.129 0.000 1.019 135 F HN 0.222 nan 8.300 nan 0.000 0.489 136 N N 0.190 119.107 118.700 0.360 0.000 2.120 136 N HA -0.203 4.291 4.740 -0.411 0.000 0.188 136 N C 1.967 177.578 175.510 0.167 0.000 1.024 136 N CA 1.147 54.330 53.050 0.222 0.000 0.852 136 N CB -0.635 37.947 38.487 0.157 0.000 1.003 136 N HN 0.445 nan 8.380 nan 0.000 0.424 137 Q N 0.397 120.289 119.800 0.153 0.000 2.079 137 Q HA -0.059 4.035 4.340 -0.411 0.000 0.200 137 Q C 1.928 177.937 176.000 0.015 0.000 0.974 137 Q CA 1.676 57.525 55.803 0.077 0.000 0.840 137 Q CB -0.324 28.454 28.738 0.066 0.000 0.898 137 Q HN 0.317 nan 8.270 nan 0.000 0.430 138 G N 0.854 109.661 108.800 0.010 0.000 2.408 138 G HA2 -0.218 3.495 3.960 -0.411 0.000 0.217 138 G HA3 -0.218 3.495 3.960 -0.411 0.000 0.217 138 G C 1.330 176.106 174.900 -0.207 0.000 1.150 138 G CA 0.671 45.517 45.100 -0.423 0.000 0.776 138 G HN 0.285 nan 8.290 nan 0.000 0.542 139 K N 0.260 120.730 120.400 0.117 0.000 2.057 139 K HA -0.043 4.031 4.320 -0.411 0.000 0.206 139 K C 2.417 179.032 176.600 0.024 0.000 1.050 139 K CA 1.265 57.612 56.287 0.101 0.000 0.935 139 K CB -0.100 32.486 32.500 0.145 0.000 0.715 139 K HN 0.338 nan 8.250 nan 0.000 0.439 140 E N 0.828 121.043 120.200 0.026 0.000 2.150 140 E HA -0.157 3.946 4.350 -0.411 0.000 0.193 140 E C 1.206 177.794 176.600 -0.021 0.000 0.985 140 E CA 0.965 57.370 56.400 0.009 0.000 0.814 140 E CB 0.141 29.853 29.700 0.021 0.000 0.752 140 E HN 0.315 nan 8.360 nan 0.000 0.466 141 E N -0.655 119.513 120.200 -0.053 0.000 2.489 141 E HA 0.063 4.167 4.350 -0.411 0.000 0.193 141 E C 0.828 177.377 176.600 -0.084 0.000 1.057 141 E CA 0.259 56.617 56.400 -0.070 0.000 0.866 141 E CB 0.519 30.161 29.700 -0.097 0.000 0.916 141 E HN 0.352 nan 8.360 nan 0.000 0.500 142 G N 0.786 109.538 108.800 -0.080 0.000 2.148 142 G HA2 -0.311 3.402 3.960 -0.411 0.000 0.254 142 G HA3 -0.311 3.402 3.960 -0.411 0.000 0.254 142 G C 0.988 175.813 174.900 -0.125 0.000 0.981 142 G CA 0.495 45.548 45.100 -0.078 0.000 0.670 142 G HN 0.260 nan 8.290 nan 0.000 0.528 143 V N -0.439 119.343 119.914 -0.220 0.000 2.379 143 V HA 0.310 4.184 4.120 -0.411 0.000 0.243 143 V C 1.361 177.284 176.094 -0.287 0.000 1.035 143 V CA 1.297 63.400 62.300 -0.329 0.000 1.035 143 V CB -0.379 31.130 31.823 -0.523 0.000 0.673 143 V HN 0.240 nan 8.190 nan 0.000 0.457 144 F N 0.782 120.631 119.950 -0.169 0.000 2.379 144 F HA 0.446 4.715 4.527 -0.429 0.000 0.332 144 F C 0.738 176.446 175.800 -0.153 0.000 1.096 144 F CA -1.778 56.099 58.000 -0.204 0.000 1.105 144 F CB 0.271 39.198 39.000 -0.122 0.000 1.189 144 F HN -0.082 nan 8.300 nan 0.000 0.515 145 K N 3.354 123.780 120.400 0.044 0.000 2.518 145 K HA 0.053 4.126 4.320 -0.411 0.000 0.276 145 K C -2.122 174.477 176.600 -0.001 0.000 0.974 145 K CA -1.018 55.259 56.287 -0.016 0.000 0.986 145 K CB -0.011 32.454 32.500 -0.059 0.000 0.901 145 K HN 0.275 nan 8.250 nan 0.000 0.497 146 P HA 0.119 nan 4.420 nan 0.000 0.220 146 P C -0.909 176.378 177.300 -0.023 0.000 1.806 146 P CA 0.198 63.298 63.100 -0.001 0.000 0.976 146 P CB 0.032 31.732 31.700 -0.001 0.000 1.952 147 L N -0.118 121.073 121.223 -0.053 0.000 2.313 147 L HA 0.460 4.553 4.340 -0.411 0.000 0.268 147 L C 0.731 177.549 176.870 -0.088 0.000 1.010 147 L CA -1.155 53.639 54.840 -0.076 0.000 0.814 147 L CB 1.045 43.035 42.059 -0.115 0.000 1.304 147 L HN -0.015 nan 8.230 nan 0.000 0.441 148 D N 0.335 120.690 120.400 -0.075 0.000 2.478 148 D HA -0.073 4.320 4.640 -0.411 0.000 0.234 148 D C 1.012 177.233 176.300 -0.133 0.000 1.154 148 D CA 0.225 54.186 54.000 -0.065 0.000 0.874 148 D CB 0.735 41.513 40.800 -0.037 0.000 1.198 148 D HN 0.406 nan 8.370 nan 0.000 0.455 149 N N 2.021 120.667 118.700 -0.090 0.000 2.149 149 N HA -0.157 4.336 4.740 -0.411 0.000 0.188 149 N C 1.140 176.538 175.510 -0.185 0.000 1.019 149 N CA 0.849 53.810 53.050 -0.149 0.000 0.857 149 N CB -0.045 38.495 38.487 0.089 0.000 0.997 149 N HN 0.509 nan 8.380 nan 0.000 0.426 150 E N 0.209 120.371 120.200 -0.062 0.000 2.150 150 E HA -0.048 4.056 4.350 -0.411 0.000 0.193 150 E C 2.041 178.595 176.600 -0.078 0.000 0.985 150 E CA 0.425 56.819 56.400 -0.011 0.000 0.814 150 E CB -0.138 29.608 29.700 0.076 0.000 0.752 150 E HN 0.170 nan 8.360 nan 0.000 0.466 151 V N 1.593 121.432 119.914 -0.126 0.000 2.307 151 V HA -0.221 3.652 4.120 -0.411 0.000 0.245 151 V C 2.548 178.496 176.094 -0.244 0.000 1.045 151 V CA 1.233 63.446 62.300 -0.145 0.000 1.024 151 V CB -0.548 31.201 31.823 -0.123 0.000 0.651 151 V HN 0.183 nan 8.190 nan 0.000 0.449 152 L N 0.010 120.973 121.223 -0.433 0.000 2.042 152 L HA -0.209 3.885 4.340 -0.411 0.000 0.210 152 L C 2.727 179.230 176.870 -0.612 0.000 1.076 152 L CA 1.956 56.377 54.840 -0.700 0.000 0.749 152 L CB -0.739 40.521 42.059 -1.333 0.000 0.893 152 L HN 0.387 nan 8.230 nan 0.000 0.432 153 S N 0.064 115.466 115.700 -0.497 0.000 2.356 153 S HA -0.137 4.086 4.470 -0.411 0.000 0.223 153 S C 2.079 176.705 174.600 0.043 0.000 1.032 153 S CA 1.369 59.577 58.200 0.014 0.000 1.005 153 S CB -0.553 62.764 63.200 0.195 0.000 0.867 153 S HN 0.519 nan 8.310 nan 0.000 0.449 154 G N 1.396 110.186 108.800 -0.017 0.000 2.469 154 G HA2 -0.158 3.556 3.960 -0.411 0.000 0.220 154 G HA3 -0.158 3.556 3.960 -0.411 0.000 0.220 154 G C 1.359 176.255 174.900 -0.006 0.000 1.136 154 G CA 1.000 46.099 45.100 -0.001 0.000 0.759 154 G HN 0.543 nan 8.290 nan 0.000 0.562 155 L N 0.802 121.992 121.223 -0.054 0.000 2.395 155 L HA 0.066 4.160 4.340 -0.411 0.000 0.218 155 L C 2.738 179.618 176.870 0.017 0.000 1.130 155 L CA 1.133 55.950 54.840 -0.038 0.000 0.826 155 L CB 0.023 42.022 42.059 -0.100 0.000 0.941 155 L HN 0.487 nan 8.230 nan 0.000 0.451 156 S N -1.822 113.893 115.700 0.024 0.000 3.627 156 S HA 0.101 4.324 4.470 -0.411 0.000 0.190 156 S C 1.493 176.198 174.600 0.175 0.000 0.880 156 S CA -0.193 58.073 58.200 0.109 0.000 0.894 156 S CB -0.623 62.581 63.200 0.007 0.000 1.095 156 S HN 0.006 nan 8.310 nan 0.000 0.655 157 F N 3.438 123.548 119.950 0.266 0.000 2.192 157 F HA 0.027 4.319 4.527 -0.391 0.000 0.301 157 F C 2.539 178.313 175.800 -0.044 0.000 1.079 157 F CA 1.219 59.256 58.000 0.061 0.000 1.303 157 F CB -0.791 38.262 39.000 0.090 0.000 1.024 157 F HN 0.271 nan 8.300 nan 0.000 0.494 158 E N 0.066 120.368 120.200 0.170 0.000 2.265 158 E HA -0.137 3.966 4.350 -0.411 0.000 0.196 158 E C 2.376 179.017 176.600 0.068 0.000 0.996 158 E CA 0.970 57.419 56.400 0.082 0.000 0.832 158 E CB -0.647 29.095 29.700 0.070 0.000 0.756 158 E HN 0.401 nan 8.360 nan 0.000 0.491 159 A N 0.913 123.801 122.820 0.113 0.000 1.929 159 A HA -0.122 3.951 4.320 -0.411 0.000 0.216 159 A C 2.430 180.057 177.584 0.073 0.000 1.176 159 A CA 1.559 53.691 52.037 0.159 0.000 0.628 159 A CB -0.483 18.692 19.000 0.292 0.000 0.816 159 A HN 0.236 nan 8.150 nan 0.000 0.444 160 S N -0.484 115.095 115.700 -0.201 0.000 2.359 160 S HA -0.145 4.079 4.470 -0.411 0.000 0.224 160 S C 1.939 176.411 174.600 -0.213 0.000 1.035 160 S CA 1.709 59.525 58.200 -0.641 0.000 1.018 160 S CB -0.470 61.924 63.200 -1.343 0.000 0.876 160 S HN 0.310 nan 8.310 nan 0.000 0.448 161 V N 1.974 121.817 119.914 -0.119 0.000 2.287 161 V HA -0.174 3.699 4.120 -0.411 0.000 0.248 161 V C 2.760 178.829 176.094 -0.041 0.000 1.053 161 V CA 1.897 64.153 62.300 -0.073 0.000 1.027 161 V CB -1.323 30.485 31.823 -0.025 0.000 0.646 161 V HN 0.603 nan 8.190 nan 0.000 0.447 162 A N -0.260 122.566 122.820 0.011 0.000 1.855 162 A HA -0.116 3.958 4.320 -0.411 0.000 0.215 162 A C 2.207 179.838 177.584 0.078 0.000 1.191 162 A CA 1.732 53.797 52.037 0.047 0.000 0.613 162 A CB -0.573 18.469 19.000 0.070 0.000 0.829 162 A HN 0.473 nan 8.150 nan 0.000 0.442 163 L N -0.557 120.751 121.223 0.141 0.000 2.012 163 L HA -0.218 3.875 4.340 -0.411 0.000 0.210 163 L C 3.117 180.053 176.870 0.110 0.000 1.073 163 L CA 1.203 56.200 54.840 0.262 0.000 0.748 163 L CB -0.621 41.734 42.059 0.494 0.000 0.891 163 L HN 0.437 nan 8.230 nan 0.000 0.431 164 A N 0.111 122.859 122.820 -0.121 0.000 1.883 164 A HA -0.275 3.799 4.320 -0.411 0.000 0.217 164 A C 2.454 179.815 177.584 -0.372 0.000 1.186 164 A CA 2.035 53.678 52.037 -0.657 0.000 0.624 164 A CB -0.671 17.991 19.000 -0.564 0.000 0.822 164 A HN 0.390 nan 8.150 nan 0.000 0.444 165 R N -0.358 120.034 120.500 -0.180 0.000 2.081 165 R HA -0.159 3.935 4.340 -0.411 0.000 0.235 165 R C 1.895 178.137 176.300 -0.096 0.000 1.131 165 R CA 1.679 57.701 56.100 -0.129 0.000 0.960 165 R CB -0.174 30.087 30.300 -0.065 0.000 0.856 165 R HN 0.355 nan 8.270 nan 0.000 0.436 166 K N -0.234 120.180 120.400 0.023 0.000 2.097 166 K HA -0.193 3.881 4.320 -0.411 0.000 0.206 166 K C 2.056 178.713 176.600 0.095 0.000 1.049 166 K CA 1.309 57.679 56.287 0.139 0.000 0.933 166 K CB -0.639 32.029 32.500 0.279 0.000 0.717 166 K HN 0.487 nan 8.250 nan 0.000 0.442 167 H N 0.582 119.632 119.070 -0.034 0.000 2.395 167 H HA 0.038 4.349 4.556 -0.409 0.000 0.299 167 H C 1.640 176.866 175.328 -0.170 0.000 1.070 167 H CA 1.377 57.388 56.048 -0.063 0.000 1.356 167 H CB 0.354 30.038 29.762 -0.131 0.000 1.401 167 H HN 0.139 nan 8.280 nan 0.000 0.524 168 A N 0.860 123.540 122.820 -0.234 0.000 2.066 168 A HA 0.009 4.082 4.320 -0.411 0.000 0.218 168 A C 2.478 179.886 177.584 -0.294 0.000 1.157 168 A CA 0.441 52.318 52.037 -0.266 0.000 0.670 168 A CB -0.483 18.378 19.000 -0.232 0.000 0.804 168 A HN 0.412 nan 8.150 nan 0.000 0.453 169 L N -1.326 119.678 121.223 -0.365 0.000 2.554 169 L HA 0.145 4.239 4.340 -0.411 0.000 0.226 169 L C 1.782 178.338 176.870 -0.524 0.000 1.137 169 L CA 0.585 55.081 54.840 -0.573 0.000 0.863 169 L CB -0.162 41.270 42.059 -1.045 0.000 0.985 169 L HN 0.566 nan 8.230 nan 0.000 0.451 170 G N -0.842 107.771 108.800 -0.312 0.000 2.179 170 G HA2 -0.325 3.388 3.960 -0.411 0.000 0.260 170 G HA3 -0.325 3.388 3.960 -0.411 0.000 0.260 170 G C 0.612 175.563 174.900 0.084 0.000 0.977 170 G CA 0.176 45.190 45.100 -0.144 0.000 0.641 170 G HN 0.218 nan 8.290 nan 0.000 0.533 171 F N -0.779 119.182 119.950 0.018 0.000 2.502 171 F HA 0.396 4.675 4.527 -0.413 0.000 0.298 171 F C 0.999 176.920 175.800 0.200 0.000 1.111 171 F CA 0.389 58.441 58.000 0.087 0.000 1.445 171 F CB -0.367 38.686 39.000 0.088 0.000 1.081 171 F HN 0.402 nan 8.300 nan 0.000 0.558 172 Y N -0.490 119.944 120.300 0.223 0.000 2.604 172 Y HA 0.417 4.720 4.550 -0.411 0.000 0.331 172 Y C -1.625 174.415 175.900 0.234 0.000 1.158 172 Y CA -1.547 56.674 58.100 0.200 0.000 1.056 172 Y CB 0.818 39.404 38.460 0.210 0.000 1.330 172 Y HN -0.282 nan 8.280 nan 0.000 0.457 173 Q N 5.196 124.342 119.800 -1.090 0.000 2.333 173 Q HA 0.491 4.585 4.340 -0.411 0.000 0.268 173 Q C -1.531 174.161 176.000 -0.513 0.000 1.007 173 Q CA -0.647 54.862 55.803 -0.490 0.000 0.810 173 Q CB 2.709 31.276 28.738 -0.285 0.000 1.264 173 Q HN 0.785 nan 8.270 nan 0.000 0.452 174 L N 4.080 125.315 121.223 0.020 0.000 2.316 174 L HA 0.240 4.333 4.340 -0.411 0.000 0.280 174 L C 0.007 176.918 176.870 0.068 0.000 1.006 174 L CA -0.653 54.239 54.840 0.088 0.000 0.836 174 L CB 1.027 43.204 42.059 0.197 0.000 1.221 174 L HN 0.603 nan 8.230 nan 0.000 0.418 175 D N 1.647 122.068 120.400 0.035 0.000 2.393 175 D HA -0.024 4.370 4.640 -0.411 0.000 0.246 175 D C 0.364 176.655 176.300 -0.015 0.000 1.275 175 D CA -0.208 53.805 54.000 0.022 0.000 0.979 175 D CB 0.854 41.665 40.800 0.019 0.000 1.101 175 D HN 0.342 nan 8.370 nan 0.000 0.505 176 D N -0.722 119.664 120.400 -0.024 0.000 2.123 176 D HA -0.110 4.283 4.640 -0.411 0.000 0.200 176 D C 1.350 177.604 176.300 -0.077 0.000 0.976 176 D CA 0.908 54.871 54.000 -0.061 0.000 0.831 176 D CB -0.222 40.552 40.800 -0.043 0.000 0.974 176 D HN 0.413 nan 8.370 nan 0.000 0.469 177 D N 0.656 121.027 120.400 -0.047 0.000 2.149 177 D HA -0.129 4.265 4.640 -0.411 0.000 0.198 177 D C 1.938 178.207 176.300 -0.051 0.000 0.990 177 D CA 1.173 55.145 54.000 -0.047 0.000 0.839 177 D CB -0.212 40.573 40.800 -0.025 0.000 0.948 177 D HN 0.160 nan 8.370 nan 0.000 0.460 178 A N 0.663 123.464 122.820 -0.031 0.000 1.898 178 A HA -0.104 3.969 4.320 -0.411 0.000 0.216 178 A C 2.126 179.674 177.584 -0.061 0.000 1.181 178 A CA 0.762 52.795 52.037 -0.007 0.000 0.620 178 A CB -0.618 18.418 19.000 0.059 0.000 0.819 178 A HN 0.211 nan 8.150 nan 0.000 0.442 179 L N 0.131 121.272 121.223 -0.136 0.000 2.017 179 L HA -0.146 3.948 4.340 -0.411 0.000 0.208 179 L C 2.217 178.893 176.870 -0.323 0.000 1.073 179 L CA 2.223 56.893 54.840 -0.283 0.000 0.745 179 L CB -0.707 41.107 42.059 -0.408 0.000 0.894 179 L HN 0.389 nan 8.230 nan 0.000 0.432 180 E N -0.047 120.007 120.200 -0.244 0.000 2.077 180 E HA -0.207 3.897 4.350 -0.411 0.000 0.193 180 E C 2.184 178.664 176.600 -0.200 0.000 0.989 180 E CA 1.359 57.618 56.400 -0.235 0.000 0.800 180 E CB -0.506 29.099 29.700 -0.159 0.000 0.746 180 E HN 0.619 nan 8.360 nan 0.000 0.452 181 A N 1.491 124.233 122.820 -0.130 0.000 1.933 181 A HA -0.088 3.985 4.320 -0.411 0.000 0.218 181 A C 2.405 179.941 177.584 -0.081 0.000 1.175 181 A CA 1.965 53.955 52.037 -0.078 0.000 0.628 181 A CB -0.454 18.529 19.000 -0.029 0.000 0.814 181 A HN 0.271 nan 8.150 nan 0.000 0.444 182 A N -0.144 122.607 122.820 -0.114 0.000 1.929 182 A HA 0.007 4.081 4.320 -0.411 0.000 0.216 182 A C 2.077 179.537 177.584 -0.206 0.000 1.176 182 A CA 1.311 53.312 52.037 -0.060 0.000 0.628 182 A CB -0.532 18.505 19.000 0.062 0.000 0.816 182 A HN 0.484 nan 8.150 nan 0.000 0.444 183 I N -0.241 119.990 120.570 -0.564 0.000 2.226 183 I HA -0.222 3.702 4.170 -0.411 0.000 0.245 183 I C 2.410 178.398 176.117 -0.215 0.000 1.100 183 I CA 1.250 62.093 61.300 -0.761 0.000 1.374 183 I CB -0.315 37.171 38.000 -0.857 0.000 1.057 183 I HN 0.302 nan 8.210 nan 0.000 0.413 184 E N 0.938 121.053 120.200 -0.142 0.000 2.106 184 E HA -0.167 3.937 4.350 -0.411 0.000 0.192 184 E C 2.351 179.015 176.600 0.108 0.000 0.984 184 E CA 1.387 57.782 56.400 -0.008 0.000 0.806 184 E CB -0.217 29.466 29.700 -0.027 0.000 0.750 184 E HN 0.504 nan 8.360 nan 0.000 0.458 185 A N 1.613 124.474 122.820 0.068 0.000 1.930 185 A HA -0.164 3.909 4.320 -0.411 0.000 0.217 185 A C 2.426 180.101 177.584 0.153 0.000 1.175 185 A CA 2.019 54.119 52.037 0.105 0.000 0.627 185 A CB -0.517 18.531 19.000 0.081 0.000 0.815 185 A HN 0.335 nan 8.150 nan 0.000 0.443 186 S N -1.651 114.168 115.700 0.199 0.000 2.402 186 S HA -0.192 4.031 4.470 -0.411 0.000 0.229 186 S C 1.899 176.635 174.600 0.227 0.000 1.021 186 S CA 0.959 59.327 58.200 0.280 0.000 0.974 186 S CB -0.771 62.744 63.200 0.525 0.000 0.800 186 S HN 0.762 nan 8.310 nan 0.000 0.484 187 W N 2.649 123.924 121.300 -0.042 0.000 2.388 187 W HA -0.126 4.291 4.660 -0.404 0.000 0.294 187 W C 0.861 177.331 176.519 -0.082 0.000 1.212 187 W CA 1.434 58.635 57.345 -0.240 0.000 1.271 187 W CB -0.329 28.982 29.460 -0.249 0.000 1.126 187 W HN 0.289 nan 8.180 nan 0.000 0.535 188 D N 0.735 121.234 120.400 0.165 0.000 2.190 188 D HA -0.175 4.219 4.640 -0.411 0.000 0.200 188 D C 2.341 178.740 176.300 0.165 0.000 0.992 188 D CA 1.883 56.006 54.000 0.205 0.000 0.854 188 D CB -0.682 40.250 40.800 0.221 0.000 0.936 188 D HN 0.184 nan 8.370 nan 0.000 0.462 189 A N 0.955 123.804 122.820 0.048 0.000 1.908 189 A HA -0.155 3.918 4.320 -0.411 0.000 0.218 189 A C 2.263 179.786 177.584 -0.102 0.000 1.181 189 A CA 1.577 53.611 52.037 -0.004 0.000 0.627 189 A CB -0.671 18.328 19.000 -0.001 0.000 0.818 189 A HN 0.460 nan 8.150 nan 0.000 0.445 190 I N -2.080 118.343 120.570 -0.245 0.000 3.783 190 I HA 0.299 4.222 4.170 -0.411 0.000 0.310 190 I C 0.818 176.735 176.117 -0.333 0.000 1.274 190 I CA -0.360 60.711 61.300 -0.382 0.000 1.294 190 I CB -0.201 37.417 38.000 -0.636 0.000 1.051 190 I HN 0.335 nan 8.210 nan 0.000 0.435 191 I N 0.235 120.558 120.570 -0.412 0.000 2.713 191 I HA 0.425 4.348 4.170 -0.411 0.000 0.300 191 I C -0.096 175.777 176.117 -0.406 0.000 1.009 191 I CA -0.656 60.391 61.300 -0.422 0.000 1.305 191 I CB 0.781 38.369 38.000 -0.688 0.000 1.430 191 I HN -0.054 nan 8.210 nan 0.000 0.546 192 K N 3.518 123.732 120.400 -0.311 0.000 2.202 192 K HA 0.358 4.431 4.320 -0.411 0.000 0.264 192 K C -0.492 175.872 176.600 -0.394 0.000 1.010 192 K CA -0.366 55.788 56.287 -0.222 0.000 0.940 192 K CB 0.469 32.898 32.500 -0.117 0.000 0.983 192 K HN 0.566 nan 8.250 nan 0.000 0.475 193 H N 0.000 119.046 119.070 -0.040 0.000 2.539 193 H HA 0.000 4.545 4.556 -0.018 0.000 0.296 193 H CA 0.000 56.033 56.048 -0.026 0.000 1.023 193 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 193 H HN 0.000 nan 8.280 nan 0.000 0.496