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 1ii8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLERVTVKN FRSHSDTVVE FKEGINLIIG QNGSGKSSLL DAILVGLYWP DATA SEQUENCE LRIKDIKKDE FTKVGARDTY IDLIFEKDGT KYRITRRFLK GYSSGEIHAM DATA SEQUENCE KRLVGNEWKH VTEPSSKAIS AFMEKLIPYN IFLNAIYIRQ GQIDAILESD DATA SEQUENCE EAREKVVREV LNLDKFETAY KKLSELKKTI NNRIKEYRDI LARTE 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 0.000 176.342 176.300 0.071 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 K N 2.422 122.888 120.400 0.110 0.000 2.589 2 K HA 0.482 4.802 4.320 -0.001 0.000 0.253 2 K C -2.249 174.436 176.600 0.141 0.000 0.974 2 K CA -0.520 55.830 56.287 0.104 0.000 0.835 2 K CB 1.608 34.180 32.500 0.120 0.000 1.272 2 K HN 0.739 nan 8.250 nan 0.000 0.444 3 L N 4.251 125.496 121.223 0.036 0.000 2.331 3 L HA 0.230 4.569 4.340 -0.001 0.000 0.278 3 L C 1.246 178.206 176.870 0.151 0.000 1.106 3 L CA 0.160 55.002 54.840 0.003 0.000 0.824 3 L CB 1.346 43.163 42.059 -0.404 0.000 1.142 3 L HN 0.853 nan 8.230 nan 0.000 0.443 4 E N 3.804 124.162 120.200 0.263 0.000 2.256 4 E HA 0.136 4.486 4.350 -0.001 0.000 0.198 4 E C 0.396 177.220 176.600 0.374 0.000 0.908 4 E CA -0.075 56.506 56.400 0.302 0.000 0.915 4 E CB 0.809 30.646 29.700 0.228 0.000 0.890 4 E HN 0.497 nan 8.360 nan 0.000 0.484 5 R N 1.021 121.732 120.500 0.353 0.000 2.603 5 R HA 0.243 4.583 4.340 -0.001 0.000 0.280 5 R C -1.961 174.496 176.300 0.262 0.000 1.185 5 R CA -0.330 55.954 56.100 0.307 0.000 1.039 5 R CB 1.926 32.325 30.300 0.166 0.000 1.247 5 R HN 0.097 nan 8.270 nan 0.000 0.413 6 V N 3.006 123.111 119.914 0.317 0.000 2.837 6 V HA 0.714 4.834 4.120 -0.001 0.000 0.310 6 V C -0.840 175.327 176.094 0.122 0.000 1.059 6 V CA 0.185 62.618 62.300 0.221 0.000 1.004 6 V CB 2.061 34.064 31.823 0.300 0.000 1.045 6 V HN 0.871 nan 8.190 nan 0.000 0.465 7 T N 4.491 119.102 114.554 0.095 0.000 3.578 7 T HA 0.397 4.747 4.350 -0.001 0.000 0.329 7 T C -1.105 173.672 174.700 0.129 0.000 0.913 7 T CA -0.266 61.893 62.100 0.098 0.000 1.029 7 T CB 1.081 70.028 68.868 0.133 0.000 1.045 7 T HN 0.566 nan 8.240 nan 0.000 0.460 8 V N 3.640 123.607 119.914 0.088 0.000 2.628 8 V HA 0.665 4.784 4.120 -0.001 0.000 0.306 8 V C -0.239 175.968 176.094 0.188 0.000 1.045 8 V CA -0.891 61.494 62.300 0.142 0.000 0.905 8 V CB 2.167 34.036 31.823 0.076 0.000 0.997 8 V HN 0.663 nan 8.190 nan 0.000 0.436 9 K N 2.994 123.542 120.400 0.247 0.000 2.637 9 K HA 0.440 4.760 4.320 -0.001 0.000 0.248 9 K C -0.689 176.043 176.600 0.219 0.000 0.971 9 K CA -0.696 55.711 56.287 0.200 0.000 0.858 9 K CB 1.198 33.777 32.500 0.131 0.000 1.170 9 K HN 0.790 nan 8.250 nan 0.000 0.443 10 N N 1.424 120.238 118.700 0.190 0.000 2.814 10 N HA -0.223 4.517 4.740 -0.001 0.000 0.247 10 N C -1.538 174.086 175.510 0.189 0.000 1.089 10 N CA 0.446 53.585 53.050 0.149 0.000 0.682 10 N CB -1.007 37.548 38.487 0.114 0.000 0.970 10 N HN 0.438 nan 8.380 nan 0.000 0.554 11 F N 1.383 121.358 119.950 0.041 0.000 2.610 11 F HA 0.566 5.093 4.527 -0.001 0.000 0.355 11 F C 0.736 176.516 175.800 -0.034 0.000 1.140 11 F CA -0.328 57.640 58.000 -0.053 0.000 1.037 11 F CB 0.539 39.543 39.000 0.007 0.000 1.287 11 F HN 0.203 nan 8.300 nan 0.000 0.457 12 R N 1.714 121.894 120.500 -0.535 0.000 3.860 12 R HA -0.286 4.054 4.340 -0.001 0.000 0.460 12 R C 1.466 177.586 176.300 -0.300 0.000 0.241 12 R CA 1.008 56.794 56.100 -0.522 0.000 1.452 12 R CB -1.652 28.158 30.300 -0.817 0.000 1.021 12 R HN 0.642 nan 8.270 nan 0.000 0.555 13 S N 1.053 116.552 115.700 -0.334 0.000 2.414 13 S HA -0.216 4.254 4.470 -0.001 0.000 0.238 13 S C 0.711 175.183 174.600 -0.212 0.000 1.055 13 S CA 1.850 59.872 58.200 -0.296 0.000 1.174 13 S CB -0.881 62.067 63.200 -0.420 0.000 1.087 13 S HN 0.482 nan 8.310 nan 0.000 0.428 14 H N 2.063 121.127 119.070 -0.010 0.000 3.214 14 H HA 0.075 4.630 4.556 -0.001 0.000 0.291 14 H C 1.438 176.799 175.328 0.055 0.000 0.926 14 H CA 0.849 56.929 56.048 0.053 0.000 1.409 14 H CB 0.107 29.950 29.762 0.135 0.000 1.406 14 H HN 0.565 nan 8.280 nan 0.000 0.561 15 S N 1.268 117.056 115.700 0.146 0.000 2.641 15 S HA -0.023 4.447 4.470 -0.001 0.000 0.239 15 S C 0.646 175.303 174.600 0.096 0.000 1.081 15 S CA 0.225 58.481 58.200 0.094 0.000 0.904 15 S CB 0.865 64.091 63.200 0.045 0.000 0.803 15 S HN 0.564 nan 8.310 nan 0.000 0.510 16 D N 1.460 121.918 120.400 0.096 0.000 3.285 16 D HA 0.247 4.886 4.640 -0.001 0.000 0.273 16 D C -1.272 175.072 176.300 0.074 0.000 1.295 16 D CA -0.052 53.987 54.000 0.066 0.000 0.762 16 D CB 0.560 41.375 40.800 0.024 0.000 1.379 16 D HN 0.152 nan 8.370 nan 0.000 0.612 17 T N 0.377 114.997 114.554 0.110 0.000 2.869 17 T HA 0.532 4.881 4.350 -0.001 0.000 0.295 17 T C 0.172 174.888 174.700 0.026 0.000 0.987 17 T CA -0.262 61.892 62.100 0.089 0.000 1.109 17 T CB 1.602 70.533 68.868 0.104 0.000 0.932 17 T HN 0.056 nan 8.240 nan 0.000 0.518 18 V N 3.093 123.012 119.914 0.008 0.000 2.686 18 V HA 0.651 4.771 4.120 -0.001 0.000 0.306 18 V C -0.611 175.453 176.094 -0.049 0.000 1.065 18 V CA -0.934 61.361 62.300 -0.007 0.000 0.894 18 V CB 1.961 33.783 31.823 -0.001 0.000 1.004 18 V HN 0.704 nan 8.190 nan 0.000 0.424 19 V N 2.150 122.014 119.914 -0.083 0.000 2.709 19 V HA 0.598 4.718 4.120 -0.001 0.000 0.308 19 V C -0.785 175.162 176.094 -0.245 0.000 1.062 19 V CA -0.665 61.496 62.300 -0.232 0.000 0.901 19 V CB 2.195 33.753 31.823 -0.441 0.000 1.003 19 V HN 0.915 nan 8.190 nan 0.000 0.425 20 E N 2.728 122.780 120.200 -0.247 0.000 2.063 20 E HA 0.544 4.894 4.350 -0.001 0.000 0.265 20 E C -1.011 175.491 176.600 -0.162 0.000 0.919 20 E CA -0.267 56.065 56.400 -0.113 0.000 0.756 20 E CB 0.539 30.216 29.700 -0.039 0.000 1.120 20 E HN 0.424 nan 8.360 nan 0.000 0.414 21 F N 2.587 122.574 119.950 0.062 0.000 2.444 21 F HA 0.377 4.904 4.527 -0.001 0.000 0.331 21 F C 0.887 176.724 175.800 0.063 0.000 1.167 21 F CA 0.114 58.153 58.000 0.064 0.000 1.262 21 F CB 0.780 39.826 39.000 0.076 0.000 1.196 21 F HN 0.212 nan 8.300 nan 0.000 0.583 22 K N 0.067 120.624 120.400 0.262 0.000 2.430 22 K HA 0.312 4.632 4.320 -0.001 0.000 0.268 22 K C -0.949 175.738 176.600 0.144 0.000 1.043 22 K CA -0.927 55.458 56.287 0.163 0.000 0.899 22 K CB 1.310 33.871 32.500 0.103 0.000 1.472 22 K HN 0.472 nan 8.250 nan 0.000 0.451 23 E N 0.263 120.526 120.200 0.104 0.000 2.410 23 E HA 0.348 4.697 4.350 -0.001 0.000 0.255 23 E C 0.515 177.159 176.600 0.074 0.000 1.194 23 E CA 0.540 56.990 56.400 0.083 0.000 0.955 23 E CB 0.284 30.024 29.700 0.066 0.000 0.988 23 E HN 0.724 nan 8.360 nan 0.000 0.461 24 G N 0.582 109.419 108.800 0.060 0.000 2.498 24 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.245 24 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.245 24 G C -0.449 174.486 174.900 0.058 0.000 1.204 24 G CA -0.360 44.772 45.100 0.052 0.000 0.933 24 G HN 0.477 nan 8.290 nan 0.000 0.574 25 I N 2.185 122.789 120.570 0.057 0.000 2.355 25 I HA 0.286 4.456 4.170 -0.001 0.000 0.288 25 I C -0.143 176.021 176.117 0.078 0.000 0.999 25 I CA -0.427 60.910 61.300 0.061 0.000 1.163 25 I CB 1.365 39.393 38.000 0.046 0.000 1.316 25 I HN 0.386 nan 8.210 nan 0.000 0.454 26 N N 7.207 125.973 118.700 0.110 0.000 2.462 26 N HA 0.281 5.021 4.740 -0.001 0.000 0.242 26 N C -0.880 174.699 175.510 0.116 0.000 1.010 26 N CA -0.715 52.412 53.050 0.128 0.000 0.939 26 N CB 1.965 40.584 38.487 0.220 0.000 1.127 26 N HN 0.296 nan 8.380 nan 0.000 0.509 27 L N 3.847 125.118 121.223 0.079 0.000 2.305 27 L HA 0.451 4.790 4.340 -0.001 0.000 0.281 27 L C -0.611 176.299 176.870 0.068 0.000 1.085 27 L CA -0.160 54.722 54.840 0.072 0.000 0.813 27 L CB 0.655 42.745 42.059 0.051 0.000 1.157 27 L HN 0.444 nan 8.230 nan 0.000 0.436 28 I N 6.772 127.390 120.570 0.081 0.000 2.330 28 I HA 0.332 4.502 4.170 -0.001 0.000 0.286 28 I C -0.476 175.679 176.117 0.063 0.000 1.025 28 I CA -0.152 61.191 61.300 0.073 0.000 1.197 28 I CB 0.809 38.875 38.000 0.109 0.000 1.358 28 I HN 0.529 nan 8.210 nan 0.000 0.467 29 I N 5.783 126.380 120.570 0.045 0.000 2.336 29 I HA 0.658 4.827 4.170 -0.001 0.000 0.292 29 I C 0.466 176.605 176.117 0.037 0.000 0.991 29 I CA -0.223 61.100 61.300 0.039 0.000 1.227 29 I CB 1.650 39.667 38.000 0.029 0.000 1.366 29 I HN 0.614 nan 8.210 nan 0.000 0.466 30 G N 4.488 113.310 108.800 0.037 0.000 2.702 30 G HA2 0.327 4.287 3.960 -0.001 0.000 0.296 30 G HA3 0.327 4.287 3.960 -0.001 0.000 0.296 30 G C -1.486 173.429 174.900 0.026 0.000 1.463 30 G CA -0.568 44.551 45.100 0.032 0.000 0.890 30 G HN 0.507 nan 8.290 nan 0.000 0.534 31 Q N 0.345 120.155 119.800 0.017 0.000 2.584 31 Q HA 0.119 4.459 4.340 -0.001 0.000 0.235 31 Q C 0.847 176.855 176.000 0.012 0.000 1.079 31 Q CA -0.365 55.445 55.803 0.012 0.000 0.977 31 Q CB 0.485 29.226 28.738 0.005 0.000 1.293 31 Q HN 0.606 nan 8.270 nan 0.000 0.553 32 N N 0.046 118.752 118.700 0.009 0.000 2.415 32 N HA 0.019 4.758 4.740 -0.001 0.000 0.248 32 N C -0.045 175.464 175.510 -0.002 0.000 1.271 32 N CA 1.226 54.281 53.050 0.009 0.000 0.913 32 N CB 0.294 38.786 38.487 0.007 0.000 1.129 32 N HN 0.878 nan 8.380 nan 0.000 0.444 33 G N 0.772 109.569 108.800 -0.005 0.000 2.341 33 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.292 33 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.292 33 G C 0.515 175.391 174.900 -0.039 0.000 1.021 33 G CA 0.958 46.043 45.100 -0.025 0.000 0.905 33 G HN 0.796 nan 8.290 nan 0.000 0.508 34 S N -1.621 114.064 115.700 -0.025 0.000 2.575 34 S HA 0.499 4.968 4.470 -0.001 0.000 0.237 34 S C 1.896 176.464 174.600 -0.053 0.000 0.975 34 S CA 0.865 59.045 58.200 -0.033 0.000 0.960 34 S CB 0.714 63.912 63.200 -0.004 0.000 0.822 34 S HN 2.230 nan 8.310 nan 0.000 0.472 35 G N 3.134 111.888 108.800 -0.077 0.000 2.299 35 G HA2 -0.442 3.518 3.960 -0.001 0.000 0.237 35 G HA3 -0.442 3.518 3.960 -0.001 0.000 0.237 35 G C 1.014 175.997 174.900 0.138 0.000 1.027 35 G CA 0.407 45.427 45.100 -0.134 0.000 0.619 35 G HN 0.672 nan 8.290 nan 0.000 0.513 36 K N 0.629 121.116 120.400 0.145 0.000 2.001 36 K HA -0.171 4.148 4.320 -0.001 0.000 0.223 36 K C 2.227 178.950 176.600 0.205 0.000 1.055 36 K CA 2.225 58.623 56.287 0.184 0.000 0.965 36 K CB -1.050 31.526 32.500 0.126 0.000 0.730 36 K HN 0.329 nan 8.250 nan 0.000 0.449 37 S N 0.999 116.794 115.700 0.158 0.000 2.392 37 S HA -0.171 4.299 4.470 -0.001 0.000 0.232 37 S C 2.157 176.888 174.600 0.217 0.000 1.041 37 S CA 1.665 59.966 58.200 0.169 0.000 1.026 37 S CB -0.371 62.907 63.200 0.130 0.000 0.845 37 S HN 0.426 nan 8.310 nan 0.000 0.465 38 S N 1.435 117.280 115.700 0.243 0.000 2.351 38 S HA -0.073 4.397 4.470 -0.001 0.000 0.220 38 S C 1.783 176.674 174.600 0.486 0.000 1.035 38 S CA 1.200 59.617 58.200 0.361 0.000 1.031 38 S CB -0.650 62.702 63.200 0.254 0.000 0.928 38 S HN 0.452 nan 8.310 nan 0.000 0.433 39 L N 0.821 122.354 121.223 0.518 0.000 2.034 39 L HA -0.224 4.115 4.340 -0.001 0.000 0.217 39 L C 2.215 179.193 176.870 0.181 0.000 1.077 39 L CA 1.445 56.403 54.840 0.196 0.000 0.769 39 L CB -0.329 41.801 42.059 0.117 0.000 0.890 39 L HN 0.263 nan 8.230 nan 0.000 0.435 40 L N 0.025 121.360 121.223 0.186 0.000 2.042 40 L HA -0.294 4.045 4.340 -0.001 0.000 0.210 40 L C 1.993 178.893 176.870 0.050 0.000 1.076 40 L CA 2.170 57.069 54.840 0.098 0.000 0.749 40 L CB -0.801 41.309 42.059 0.085 0.000 0.893 40 L HN 0.324 nan 8.230 nan 0.000 0.432 41 D N -1.222 119.266 120.400 0.146 0.000 2.219 41 D HA -0.118 4.522 4.640 -0.001 0.000 0.205 41 D C 2.178 178.554 176.300 0.126 0.000 0.970 41 D CA 1.084 55.184 54.000 0.166 0.000 0.851 41 D CB -0.061 40.934 40.800 0.325 0.000 0.943 41 D HN 0.388 nan 8.370 nan 0.000 0.488 42 A N 0.449 123.342 122.820 0.123 0.000 1.855 42 A HA -0.118 4.202 4.320 -0.001 0.000 0.215 42 A C 2.096 179.656 177.584 -0.041 0.000 1.191 42 A CA 0.837 52.857 52.037 -0.028 0.000 0.613 42 A CB -0.743 18.275 19.000 0.031 0.000 0.829 42 A HN 0.134 nan 8.150 nan 0.000 0.442 43 I N -0.358 120.210 120.570 -0.004 0.000 2.044 43 I HA -0.359 3.811 4.170 -0.001 0.000 0.234 43 I C 2.463 178.521 176.117 -0.098 0.000 1.031 43 I CA 1.812 63.087 61.300 -0.041 0.000 1.305 43 I CB -0.710 37.276 38.000 -0.024 0.000 1.026 43 I HN 0.295 nan 8.210 nan 0.000 0.392 44 L N 0.080 121.262 121.223 -0.067 0.000 2.034 44 L HA -0.300 4.039 4.340 -0.001 0.000 0.217 44 L C 2.525 179.388 176.870 -0.012 0.000 1.077 44 L CA 1.580 56.395 54.840 -0.043 0.000 0.769 44 L CB -0.616 41.418 42.059 -0.041 0.000 0.890 44 L HN 0.164 nan 8.230 nan 0.000 0.435 45 V N -0.501 119.402 119.914 -0.018 0.000 2.358 45 V HA -0.179 3.941 4.120 -0.001 0.000 0.246 45 V C 2.591 178.634 176.094 -0.085 0.000 1.047 45 V CA 1.812 64.091 62.300 -0.035 0.000 1.035 45 V CB -1.297 30.420 31.823 -0.177 0.000 0.658 45 V HN 0.599 nan 8.190 nan 0.000 0.452 46 G N 0.093 108.800 108.800 -0.156 0.000 2.513 46 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.219 46 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.219 46 G C 1.597 176.391 174.900 -0.177 0.000 1.160 46 G CA 1.320 46.322 45.100 -0.164 0.000 0.767 46 G HN 0.465 nan 8.290 nan 0.000 0.571 47 L N -1.742 119.305 121.223 -0.294 0.000 2.072 47 L HA 0.041 4.380 4.340 -0.001 0.000 0.205 47 L C 2.342 178.786 176.870 -0.709 0.000 1.079 47 L CA 0.941 55.424 54.840 -0.595 0.000 0.752 47 L CB -0.137 41.315 42.059 -1.013 0.000 0.906 47 L HN 0.283 nan 8.230 nan 0.000 0.436 48 Y N -2.857 117.387 120.300 -0.092 0.000 2.481 48 Y HA 0.037 4.587 4.550 -0.000 0.000 0.247 48 Y C 0.932 176.853 175.900 0.035 0.000 1.151 48 Y CA -1.016 57.082 58.100 -0.002 0.000 1.238 48 Y CB 0.205 38.737 38.460 0.120 0.000 1.179 48 Y HN 0.139 nan 8.280 nan 0.000 0.524 49 W N 6.159 127.426 121.300 -0.054 0.000 2.579 49 W HA -0.096 4.564 4.660 -0.000 0.000 0.335 49 W C -2.040 174.416 176.519 -0.104 0.000 1.143 49 W CA -0.342 56.944 57.345 -0.097 0.000 1.323 49 W CB 0.836 30.215 29.460 -0.135 0.000 1.161 49 W HN 0.083 nan 8.180 nan 0.000 0.567 50 P HA 0.047 nan 4.420 nan 0.000 0.261 50 P C 0.607 177.570 177.300 -0.561 0.000 1.268 50 P CA 0.229 62.634 63.100 -1.158 0.000 0.833 50 P CB 0.265 31.263 31.700 -1.170 0.000 1.231 51 L N 0.643 121.684 121.223 -0.302 0.000 2.536 51 L HA -0.003 4.337 4.340 -0.001 0.000 0.294 51 L C 1.435 178.201 176.870 -0.173 0.000 1.257 51 L CA 0.082 54.742 54.840 -0.299 0.000 0.850 51 L CB -0.040 41.751 42.059 -0.447 0.000 1.105 51 L HN 0.004 nan 8.230 nan 0.000 0.517 52 R N 2.359 122.770 120.500 -0.148 0.000 2.543 52 R HA 0.477 4.816 4.340 -0.001 0.000 0.277 52 R C -0.939 175.446 176.300 0.143 0.000 1.074 52 R CA -0.065 56.027 56.100 -0.014 0.000 1.076 52 R CB 0.454 30.742 30.300 -0.019 0.000 0.993 52 R HN 0.503 nan 8.270 nan 0.000 0.459 53 I N 5.218 125.873 120.570 0.142 0.000 2.499 53 I HA 0.191 4.361 4.170 -0.001 0.000 0.288 53 I C 0.138 176.353 176.117 0.165 0.000 1.048 53 I CA -0.904 60.503 61.300 0.178 0.000 1.062 53 I CB 1.986 40.091 38.000 0.175 0.000 1.238 53 I HN 0.874 nan 8.210 nan 0.000 0.426 54 K N 2.974 123.474 120.400 0.168 0.000 2.554 54 K HA -0.307 4.012 4.320 -0.001 0.000 0.167 54 K C 0.283 176.955 176.600 0.120 0.000 0.814 54 K CA 2.013 58.394 56.287 0.157 0.000 0.416 54 K CB -0.681 31.926 32.500 0.178 0.000 0.752 54 K HN 0.812 nan 8.250 nan 0.000 0.770 55 D N 0.662 121.134 120.400 0.120 0.000 2.822 55 D HA 0.260 4.900 4.640 -0.001 0.000 0.327 55 D C -0.753 175.610 176.300 0.106 0.000 1.577 55 D CA -0.091 53.965 54.000 0.093 0.000 0.785 55 D CB -0.052 40.791 40.800 0.072 0.000 1.199 55 D HN 0.290 nan 8.370 nan 0.000 0.443 56 I N 1.633 122.292 120.570 0.148 0.000 2.421 56 I HA 0.071 4.240 4.170 -0.001 0.000 0.291 56 I C 0.970 177.194 176.117 0.179 0.000 1.089 56 I CA -0.187 61.229 61.300 0.194 0.000 1.354 56 I CB 0.468 38.654 38.000 0.310 0.000 1.413 56 I HN -0.220 nan 8.210 nan 0.000 0.513 57 K N 6.472 126.953 120.400 0.134 0.000 2.472 57 K HA -0.060 4.259 4.320 -0.001 0.000 0.280 57 K C 1.141 177.848 176.600 0.178 0.000 1.028 57 K CA 0.110 56.464 56.287 0.111 0.000 1.045 57 K CB 0.591 33.134 32.500 0.071 0.000 0.902 57 K HN 0.517 nan 8.250 nan 0.000 0.478 58 K N 2.862 123.348 120.400 0.144 0.000 2.089 58 K HA -0.258 4.061 4.320 -0.001 0.000 0.210 58 K C 1.292 178.077 176.600 0.308 0.000 1.048 58 K CA 2.200 58.603 56.287 0.193 0.000 0.926 58 K CB -0.075 32.444 32.500 0.031 0.000 0.714 58 K HN 0.712 nan 8.250 nan 0.000 0.448 59 D N 0.925 121.435 120.400 0.183 0.000 2.221 59 D HA -0.187 4.453 4.640 -0.001 0.000 0.204 59 D C 1.339 177.701 176.300 0.103 0.000 0.982 59 D CA 1.110 55.196 54.000 0.143 0.000 0.857 59 D CB -0.002 40.847 40.800 0.082 0.000 0.934 59 D HN 0.254 nan 8.370 nan 0.000 0.475 60 E N -1.248 118.998 120.200 0.077 0.000 2.253 60 E HA -0.210 4.139 4.350 -0.001 0.000 0.202 60 E C 1.626 178.071 176.600 -0.257 0.000 1.014 60 E CA 0.937 57.279 56.400 -0.096 0.000 0.823 60 E CB -0.151 29.477 29.700 -0.119 0.000 0.736 60 E HN 0.474 nan 8.360 nan 0.000 0.478 61 F N -0.188 119.772 119.950 0.018 0.000 2.389 61 F HA 0.004 4.530 4.527 -0.001 0.000 0.275 61 F C 2.651 178.285 175.800 -0.277 0.000 1.009 61 F CA 0.701 58.533 58.000 -0.280 0.000 1.187 61 F CB -1.068 37.433 39.000 -0.833 0.000 1.139 61 F HN -0.165 nan 8.300 nan 0.000 0.613 62 T N 0.697 115.270 114.554 0.031 0.000 2.522 62 T HA -0.398 3.952 4.350 -0.001 0.000 0.253 62 T C 1.828 176.612 174.700 0.141 0.000 1.218 62 T CA 2.523 64.730 62.100 0.178 0.000 1.155 62 T CB -0.534 68.500 68.868 0.276 0.000 0.855 62 T HN 0.146 nan 8.240 nan 0.000 0.435 63 K N 1.093 121.553 120.400 0.100 0.000 2.335 63 K HA 0.184 4.503 4.320 -0.001 0.000 0.195 63 K C 0.597 177.216 176.600 0.031 0.000 1.058 63 K CA -0.056 56.271 56.287 0.066 0.000 0.988 63 K CB 0.363 32.898 32.500 0.058 0.000 0.880 63 K HN 0.377 nan 8.250 nan 0.000 0.513 64 V N 0.361 120.283 119.914 0.013 0.000 2.450 64 V HA 0.561 4.681 4.120 -0.001 0.000 0.281 64 V C 0.070 176.162 176.094 -0.002 0.000 1.019 64 V CA 0.359 62.653 62.300 -0.010 0.000 1.062 64 V CB -0.080 31.717 31.823 -0.043 0.000 0.979 64 V HN 0.412 nan 8.190 nan 0.000 0.477 65 G N 2.927 111.724 108.800 -0.005 0.000 2.375 65 G HA2 0.488 4.448 3.960 -0.001 0.000 0.663 65 G HA3 0.488 4.448 3.960 -0.001 0.000 0.663 65 G C 0.063 174.963 174.900 -0.000 0.000 1.391 65 G CA -0.319 44.781 45.100 0.001 0.000 0.949 65 G HN 1.536 nan 8.290 nan 0.000 0.646 66 A N 0.307 123.126 122.820 -0.002 0.000 1.956 66 A HA 0.577 4.896 4.320 -0.001 0.000 0.212 66 A C 1.671 179.259 177.584 0.006 0.000 1.188 66 A CA 1.964 53.995 52.037 -0.009 0.000 0.675 66 A CB -0.020 18.974 19.000 -0.010 0.000 0.845 66 A HN 0.842 nan 8.150 nan 0.000 0.455 67 R N 0.372 120.884 120.500 0.021 0.000 2.601 67 R HA 0.425 4.765 4.340 -0.001 0.000 0.220 67 R C -1.286 175.051 176.300 0.061 0.000 1.329 67 R CA -0.612 55.508 56.100 0.034 0.000 1.043 67 R CB 0.072 30.390 30.300 0.030 0.000 1.807 67 R HN 0.184 nan 8.270 nan 0.000 0.537 68 D N -0.409 120.038 120.400 0.078 0.000 2.264 68 D HA 0.231 4.871 4.640 -0.001 0.000 0.249 68 D C -0.648 175.756 176.300 0.173 0.000 1.070 68 D CA 0.183 54.259 54.000 0.126 0.000 0.912 68 D CB 1.246 42.123 40.800 0.127 0.000 1.193 68 D HN 0.284 nan 8.370 nan 0.000 0.427 69 T N 1.510 116.205 114.554 0.234 0.000 2.875 69 T HA 0.359 4.709 4.350 -0.001 0.000 0.284 69 T C -0.912 174.011 174.700 0.373 0.000 0.995 69 T CA -0.243 62.017 62.100 0.265 0.000 1.060 69 T CB 0.367 69.358 68.868 0.205 0.000 0.967 69 T HN 0.244 nan 8.240 nan 0.000 0.476 70 Y N 2.593 122.994 120.300 0.168 0.000 2.470 70 Y HA 0.619 5.168 4.550 -0.001 0.000 0.341 70 Y C -1.618 174.331 175.900 0.082 0.000 1.021 70 Y CA -1.321 56.843 58.100 0.108 0.000 1.025 70 Y CB 1.178 39.664 38.460 0.043 0.000 1.266 70 Y HN 0.554 nan 8.280 nan 0.000 0.448 71 I N 6.215 126.630 120.570 -0.258 0.000 2.476 71 I HA 0.256 4.425 4.170 -0.001 0.000 0.281 71 I C -1.371 174.568 176.117 -0.297 0.000 1.040 71 I CA -0.588 60.627 61.300 -0.142 0.000 1.094 71 I CB 1.549 39.466 38.000 -0.138 0.000 1.219 71 I HN 0.558 nan 8.210 nan 0.000 0.450 72 D N 7.520 127.885 120.400 -0.058 0.000 2.308 72 D HA 0.467 5.106 4.640 -0.001 0.000 0.242 72 D C -1.677 174.619 176.300 -0.006 0.000 1.059 72 D CA -0.407 53.564 54.000 -0.048 0.000 0.830 72 D CB 2.463 43.381 40.800 0.196 0.000 1.161 72 D HN 0.266 nan 8.370 nan 0.000 0.494 73 L N 4.817 126.017 121.223 -0.038 0.000 2.386 73 L HA 0.591 4.931 4.340 -0.001 0.000 0.271 73 L C -1.396 175.491 176.870 0.028 0.000 0.993 73 L CA -0.630 54.236 54.840 0.044 0.000 0.819 73 L CB 1.814 43.911 42.059 0.064 0.000 1.294 73 L HN 0.416 nan 8.230 nan 0.000 0.414 74 I N 5.407 126.031 120.570 0.090 0.000 2.466 74 I HA 0.545 4.715 4.170 -0.001 0.000 0.289 74 I C -1.021 175.203 176.117 0.178 0.000 1.026 74 I CA -0.491 60.823 61.300 0.023 0.000 1.078 74 I CB 1.560 39.584 38.000 0.041 0.000 1.249 74 I HN 0.640 nan 8.210 nan 0.000 0.429 75 F N 3.472 123.508 119.950 0.144 0.000 2.869 75 F HA 0.728 5.254 4.527 -0.000 0.000 0.325 75 F C -1.102 174.828 175.800 0.217 0.000 1.184 75 F CA -1.044 57.038 58.000 0.136 0.000 0.951 75 F CB 1.405 40.437 39.000 0.054 0.000 1.421 75 F HN 0.360 nan 8.300 nan 0.000 0.501 76 E N 1.551 122.063 120.200 0.521 0.000 2.263 76 E HA 0.368 4.718 4.350 -0.001 0.000 0.268 76 E C -1.992 174.868 176.600 0.433 0.000 0.884 76 E CA -0.855 55.790 56.400 0.407 0.000 0.766 76 E CB 2.024 31.866 29.700 0.236 0.000 1.196 76 E HN 0.710 nan 8.360 nan 0.000 0.416 77 K N 4.200 124.881 120.400 0.469 0.000 2.541 77 K HA 0.184 4.504 4.320 -0.001 0.000 0.250 77 K C -1.337 175.431 176.600 0.281 0.000 0.950 77 K CA -0.436 56.035 56.287 0.308 0.000 0.805 77 K CB 0.962 33.582 32.500 0.200 0.000 1.166 77 K HN 0.701 nan 8.250 nan 0.000 0.430 78 D N 3.375 123.881 120.400 0.177 0.000 2.828 78 D HA -0.177 4.463 4.640 -0.001 0.000 0.241 78 D C 0.766 177.149 176.300 0.139 0.000 1.142 78 D CA 1.616 55.699 54.000 0.138 0.000 0.755 78 D CB -1.059 39.820 40.800 0.131 0.000 1.014 78 D HN 1.097 nan 8.370 nan 0.000 0.420 79 G N -0.405 108.464 108.800 0.115 0.000 2.382 79 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.259 79 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.259 79 G C 0.666 175.604 174.900 0.063 0.000 1.009 79 G CA 1.199 46.346 45.100 0.078 0.000 0.625 79 G HN 0.614 nan 8.290 nan 0.000 0.541 80 T N 0.764 115.385 114.554 0.112 0.000 2.909 80 T HA 0.518 4.868 4.350 -0.001 0.000 0.289 80 T C 0.133 174.839 174.700 0.009 0.000 1.005 80 T CA 0.088 62.176 62.100 -0.020 0.000 1.084 80 T CB 1.933 70.741 68.868 -0.101 0.000 0.975 80 T HN 0.371 nan 8.240 nan 0.000 0.509 81 K N 2.488 122.767 120.400 -0.202 0.000 2.367 81 K HA 0.396 4.716 4.320 -0.001 0.000 0.263 81 K C -1.413 175.097 176.600 -0.150 0.000 1.000 81 K CA -0.560 55.691 56.287 -0.061 0.000 0.891 81 K CB 0.489 32.962 32.500 -0.044 0.000 1.117 81 K HN 0.512 nan 8.250 nan 0.000 0.443 82 Y N 1.633 121.777 120.300 -0.260 0.000 2.534 82 Y HA 0.508 5.058 4.550 -0.000 0.000 0.329 82 Y C 0.081 175.658 175.900 -0.538 0.000 1.154 82 Y CA -1.059 56.841 58.100 -0.334 0.000 1.192 82 Y CB 1.409 39.587 38.460 -0.471 0.000 1.275 82 Y HN 0.422 nan 8.280 nan 0.000 0.491 83 R N 1.974 122.365 120.500 -0.180 0.000 2.510 83 R HA 0.596 4.935 4.340 -0.001 0.000 0.287 83 R C -2.034 174.126 176.300 -0.234 0.000 1.084 83 R CA -0.306 55.587 56.100 -0.345 0.000 0.934 83 R CB 1.089 30.932 30.300 -0.762 0.000 1.201 83 R HN 0.838 nan 8.270 nan 0.000 0.431 84 I N 2.295 122.770 120.570 -0.159 0.000 2.577 84 I HA 0.424 4.594 4.170 -0.001 0.000 0.305 84 I C -0.312 175.676 176.117 -0.215 0.000 0.986 84 I CA -0.893 60.326 61.300 -0.134 0.000 1.189 84 I CB 2.504 40.471 38.000 -0.054 0.000 1.355 84 I HN 0.587 nan 8.210 nan 0.000 0.476 85 T N 4.517 118.914 114.554 -0.262 0.000 3.066 85 T HA 0.354 4.703 4.350 -0.001 0.000 0.318 85 T C -0.631 173.776 174.700 -0.487 0.000 0.979 85 T CA -0.759 61.103 62.100 -0.397 0.000 1.025 85 T CB 0.604 69.261 68.868 -0.351 0.000 1.002 85 T HN 0.382 nan 8.240 nan 0.000 0.453 86 R N 2.843 122.998 120.500 -0.575 0.000 2.246 86 R HA 0.495 4.835 4.340 -0.001 0.000 0.332 86 R C -0.094 175.743 176.300 -0.771 0.000 0.974 86 R CA -0.676 55.023 56.100 -0.668 0.000 0.837 86 R CB 1.989 32.035 30.300 -0.423 0.000 1.145 86 R HN 0.539 nan 8.270 nan 0.000 0.467 87 R N 2.648 122.583 120.500 -0.942 0.000 2.664 87 R HA 0.508 4.848 4.340 -0.001 0.000 0.286 87 R C -1.296 174.512 176.300 -0.820 0.000 0.967 87 R CA -0.442 55.317 56.100 -0.568 0.000 0.933 87 R CB 1.010 31.128 30.300 -0.303 0.000 1.146 87 R HN 0.305 nan 8.270 nan 0.000 0.468 88 F N 4.523 124.376 119.950 -0.161 0.000 2.659 88 F HA 0.360 4.886 4.527 -0.001 0.000 0.342 88 F C -0.829 174.957 175.800 -0.023 0.000 1.168 88 F CA -0.728 57.208 58.000 -0.107 0.000 1.003 88 F CB 1.383 40.343 39.000 -0.067 0.000 1.267 88 F HN 0.247 nan 8.300 nan 0.000 0.463 89 L N 4.078 125.353 121.223 0.086 0.000 2.395 89 L HA 0.502 4.842 4.340 -0.001 0.000 0.269 89 L C 0.092 177.021 176.870 0.100 0.000 1.133 89 L CA -0.203 54.685 54.840 0.079 0.000 0.812 89 L CB 0.703 42.785 42.059 0.038 0.000 1.125 89 L HN 0.505 nan 8.230 nan 0.000 0.452 90 K N 0.786 121.232 120.400 0.076 0.000 2.352 90 K HA 0.859 5.179 4.320 -0.001 0.000 0.240 90 K C 0.114 176.720 176.600 0.010 0.000 1.017 90 K CA -0.485 55.835 56.287 0.056 0.000 0.851 90 K CB 1.836 34.364 32.500 0.048 0.000 1.261 90 K HN 0.712 nan 8.250 nan 0.000 0.451 91 G N 0.245 109.028 108.800 -0.029 0.000 2.488 91 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.237 91 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.237 91 G C 0.335 175.200 174.900 -0.058 0.000 1.209 91 G CA 0.187 45.203 45.100 -0.139 0.000 0.929 91 G HN 0.549 nan 8.290 nan 0.000 0.578 92 Y N 1.350 121.669 120.300 0.032 0.000 2.193 92 Y HA -0.081 4.469 4.550 -0.001 0.000 0.285 92 Y C 3.407 179.325 175.900 0.030 0.000 1.166 92 Y CA 2.173 60.290 58.100 0.028 0.000 1.181 92 Y CB -0.861 37.613 38.460 0.022 0.000 0.976 92 Y HN 0.404 nan 8.280 nan 0.000 0.520 93 S N -1.153 114.658 115.700 0.185 0.000 2.335 93 S HA -0.121 4.349 4.470 -0.001 0.000 0.216 93 S C 0.772 175.425 174.600 0.088 0.000 1.032 93 S CA 0.954 59.224 58.200 0.115 0.000 1.000 93 S CB -0.618 62.635 63.200 0.089 0.000 0.928 93 S HN 0.385 nan 8.310 nan 0.000 0.434 94 S N 0.954 116.701 115.700 0.078 0.000 3.349 94 S HA 0.076 4.545 4.470 -0.001 0.000 0.437 94 S C -0.075 174.570 174.600 0.075 0.000 0.771 94 S CA 0.264 58.515 58.200 0.084 0.000 1.354 94 S CB -1.303 61.949 63.200 0.086 0.000 1.126 94 S HN 0.967 nan 8.310 nan 0.000 0.687 95 G N 1.840 110.679 108.800 0.065 0.000 2.698 95 G HA2 0.625 4.584 3.960 -0.001 0.000 0.293 95 G HA3 0.625 4.584 3.960 -0.001 0.000 0.293 95 G C -1.593 173.274 174.900 -0.056 0.000 1.437 95 G CA -0.792 44.319 45.100 0.018 0.000 0.852 95 G HN 0.400 nan 8.290 nan 0.000 0.499 96 E N -0.358 119.762 120.200 -0.134 0.000 2.312 96 E HA 0.660 5.010 4.350 -0.001 0.000 0.267 96 E C -1.021 175.330 176.600 -0.415 0.000 0.894 96 E CA -0.766 55.389 56.400 -0.408 0.000 0.773 96 E CB 3.018 32.553 29.700 -0.275 0.000 1.241 96 E HN 0.313 nan 8.360 nan 0.000 0.432 97 I N 2.098 122.235 120.570 -0.722 0.000 2.571 97 I HA 0.292 4.462 4.170 -0.001 0.000 0.289 97 I C -1.016 174.619 176.117 -0.804 0.000 1.115 97 I CA -0.631 60.362 61.300 -0.512 0.000 1.045 97 I CB 1.663 39.460 38.000 -0.339 0.000 1.238 97 I HN 0.388 nan 8.210 nan 0.000 0.424 98 H N 4.443 123.350 119.070 -0.272 0.000 2.768 98 H HA 0.853 5.409 4.556 -0.001 0.000 0.371 98 H C -0.950 174.234 175.328 -0.240 0.000 1.151 98 H CA -0.930 54.948 56.048 -0.284 0.000 1.165 98 H CB 2.518 32.141 29.762 -0.232 0.000 1.722 98 H HN 0.706 nan 8.280 nan 0.000 0.543 99 A N 2.703 125.435 122.820 -0.146 0.000 2.560 99 A HA 0.334 4.653 4.320 -0.001 0.000 0.300 99 A C -1.191 176.248 177.584 -0.242 0.000 1.062 99 A CA -0.638 51.238 52.037 -0.269 0.000 0.767 99 A CB 1.286 20.074 19.000 -0.352 0.000 1.288 99 A HN 0.648 nan 8.150 nan 0.000 0.396 100 M N 3.823 123.288 119.600 -0.226 0.000 2.016 100 M HA 0.383 4.863 4.480 -0.001 0.000 0.315 100 M C -0.948 175.305 176.300 -0.077 0.000 0.930 100 M CA -0.288 54.952 55.300 -0.101 0.000 0.899 100 M CB 0.344 32.972 32.600 0.046 0.000 1.401 100 M HN 0.645 nan 8.290 nan 0.000 0.386 101 K N 3.312 123.673 120.400 -0.064 0.000 2.126 101 K HA 0.453 4.773 4.320 -0.001 0.000 0.257 101 K C -0.240 176.496 176.600 0.227 0.000 1.007 101 K CA -0.637 55.710 56.287 0.101 0.000 0.928 101 K CB 1.400 34.028 32.500 0.214 0.000 1.013 101 K HN 0.681 nan 8.250 nan 0.000 0.473 102 R N 1.094 121.702 120.500 0.179 0.000 2.787 102 R HA 0.409 4.749 4.340 -0.001 0.000 0.271 102 R C -1.223 175.066 176.300 -0.019 0.000 0.993 102 R CA -0.842 55.255 56.100 -0.005 0.000 0.993 102 R CB 0.747 30.933 30.300 -0.190 0.000 1.155 102 R HN 0.403 nan 8.270 nan 0.000 0.486 103 L N 3.797 124.830 121.223 -0.316 0.000 2.277 103 L HA 0.315 4.655 4.340 -0.001 0.000 0.284 103 L C -1.046 175.568 176.870 -0.426 0.000 1.028 103 L CA -0.550 53.903 54.840 -0.647 0.000 0.835 103 L CB 1.452 42.803 42.059 -1.179 0.000 1.215 103 L HN 0.554 nan 8.230 nan 0.000 0.425 104 V N 3.869 123.591 119.914 -0.320 0.000 2.398 104 V HA 0.951 5.071 4.120 -0.001 0.000 0.286 104 V C 0.917 176.878 176.094 -0.222 0.000 1.026 104 V CA 0.172 62.340 62.300 -0.220 0.000 0.868 104 V CB 0.346 32.082 31.823 -0.145 0.000 0.982 104 V HN 1.031 nan 8.190 nan 0.000 0.443 105 G N 4.954 113.641 108.800 -0.189 0.000 2.815 105 G HA2 -0.433 3.527 3.960 -0.001 0.000 0.326 105 G HA3 -0.433 3.527 3.960 -0.001 0.000 0.326 105 G C 0.619 175.393 174.900 -0.210 0.000 1.191 105 G CA 1.375 46.377 45.100 -0.163 0.000 0.965 105 G HN 1.425 nan 8.290 nan 0.000 0.564 106 N N 0.503 119.078 118.700 -0.208 0.000 2.082 106 N HA 0.221 4.961 4.740 -0.001 0.000 0.228 106 N C 0.010 175.363 175.510 -0.261 0.000 1.341 106 N CA 1.034 53.945 53.050 -0.232 0.000 0.873 106 N CB 0.723 39.130 38.487 -0.133 0.000 1.137 106 N HN 0.690 nan 8.380 nan 0.000 0.505 107 E N -0.454 119.605 120.200 -0.236 0.000 2.212 107 E HA 0.244 4.593 4.350 -0.001 0.000 0.270 107 E C -1.192 175.282 176.600 -0.210 0.000 0.956 107 E CA -0.852 55.461 56.400 -0.145 0.000 0.825 107 E CB 0.914 30.583 29.700 -0.052 0.000 1.167 107 E HN 0.113 nan 8.360 nan 0.000 0.400 108 W N 3.268 124.553 121.300 -0.026 0.000 2.308 108 W HA 0.333 4.993 4.660 -0.000 0.000 0.311 108 W C -0.064 176.455 176.519 0.001 0.000 1.088 108 W CA -0.536 56.794 57.345 -0.025 0.000 1.309 108 W CB 0.890 30.340 29.460 -0.016 0.000 1.229 108 W HN 0.179 nan 8.180 nan 0.000 0.427 109 K N 2.605 123.109 120.400 0.173 0.000 2.123 109 K HA 0.310 4.630 4.320 -0.001 0.000 0.259 109 K C -0.084 176.635 176.600 0.199 0.000 0.960 109 K CA -1.176 55.190 56.287 0.131 0.000 0.872 109 K CB 1.136 33.649 32.500 0.022 0.000 1.079 109 K HN 0.304 nan 8.250 nan 0.000 0.440 110 H N 0.085 119.154 119.070 -0.002 0.000 2.830 110 H HA -0.015 4.540 4.556 -0.001 0.000 0.382 110 H C 0.805 176.073 175.328 -0.100 0.000 1.423 110 H CA 0.169 56.194 56.048 -0.038 0.000 1.464 110 H CB 0.521 30.254 29.762 -0.048 0.000 1.495 110 H HN 0.368 nan 8.280 nan 0.000 0.617 111 V N -2.847 117.016 119.914 -0.085 0.000 3.399 111 V HA 0.356 4.476 4.120 -0.001 0.000 0.357 111 V C 0.048 175.844 176.094 -0.496 0.000 1.480 111 V CA 0.442 62.536 62.300 -0.344 0.000 1.263 111 V CB -0.109 31.382 31.823 -0.554 0.000 1.103 111 V HN 0.854 nan 8.190 nan 0.000 0.533 112 T N -0.157 114.271 114.554 -0.210 0.000 3.041 112 T HA 0.157 4.506 4.350 -0.001 0.000 0.359 112 T C -1.037 173.649 174.700 -0.023 0.000 1.846 112 T CA 0.150 62.169 62.100 -0.134 0.000 1.066 112 T CB 1.400 70.177 68.868 -0.150 0.000 1.774 112 T HN 0.811 nan 8.240 nan 0.000 0.509 113 E N 4.359 124.564 120.200 0.010 0.000 2.966 113 E HA -0.027 4.323 4.350 -0.001 0.000 0.254 113 E C -1.508 175.112 176.600 0.032 0.000 0.923 113 E CA -0.696 55.729 56.400 0.041 0.000 0.960 113 E CB 0.626 30.343 29.700 0.028 0.000 0.901 113 E HN 0.318 nan 8.360 nan 0.000 0.525 114 P HA -0.068 nan 4.420 nan 0.000 0.301 114 P C -0.507 176.798 177.300 0.009 0.000 1.560 114 P CA 0.280 63.373 63.100 -0.011 0.000 0.784 114 P CB -0.319 31.426 31.700 0.075 0.000 1.715 115 S N -2.119 113.591 115.700 0.017 0.000 2.758 115 S HA 0.373 4.842 4.470 -0.001 0.000 0.292 115 S C 1.362 175.960 174.600 -0.003 0.000 1.131 115 S CA -0.306 57.910 58.200 0.027 0.000 0.997 115 S CB 1.397 64.611 63.200 0.023 0.000 1.111 115 S HN -0.005 nan 8.310 nan 0.000 0.552 116 S N -0.214 115.460 115.700 -0.042 0.000 2.404 116 S HA 0.042 4.511 4.470 -0.001 0.000 0.223 116 S C 1.780 176.328 174.600 -0.087 0.000 1.040 116 S CA 0.846 58.924 58.200 -0.204 0.000 0.957 116 S CB -0.680 62.349 63.200 -0.285 0.000 0.826 116 S HN 0.738 nan 8.310 nan 0.000 0.491 117 K N 0.895 121.274 120.400 -0.035 0.000 2.009 117 K HA -0.075 4.244 4.320 -0.001 0.000 0.210 117 K C 2.184 178.785 176.600 0.001 0.000 1.049 117 K CA 1.261 57.537 56.287 -0.018 0.000 0.929 117 K CB -0.579 31.918 32.500 -0.005 0.000 0.714 117 K HN 0.367 nan 8.250 nan 0.000 0.440 118 A N 1.649 124.476 122.820 0.012 0.000 1.852 118 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 118 A C 2.153 179.781 177.584 0.073 0.000 1.215 118 A CA 2.124 54.184 52.037 0.038 0.000 0.641 118 A CB -1.009 18.007 19.000 0.027 0.000 0.838 118 A HN 0.394 nan 8.150 nan 0.000 0.450 119 I N -0.664 119.938 120.570 0.052 0.000 2.145 119 I HA -0.322 3.848 4.170 -0.001 0.000 0.244 119 I C 2.888 179.061 176.117 0.094 0.000 1.075 119 I CA 1.837 63.194 61.300 0.093 0.000 1.332 119 I CB -0.269 37.741 38.000 0.017 0.000 1.033 119 I HN 0.436 nan 8.210 nan 0.000 0.410 120 S N -0.112 115.607 115.700 0.031 0.000 2.365 120 S HA -0.269 4.200 4.470 -0.001 0.000 0.225 120 S C 2.155 176.777 174.600 0.038 0.000 1.039 120 S CA 1.642 59.854 58.200 0.021 0.000 1.033 120 S CB -0.345 62.851 63.200 -0.007 0.000 0.887 120 S HN 0.527 nan 8.310 nan 0.000 0.447 121 A N 0.807 123.658 122.820 0.052 0.000 1.841 121 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 121 A C 1.999 179.632 177.584 0.080 0.000 1.199 121 A CA 1.882 53.955 52.037 0.060 0.000 0.621 121 A CB -1.415 17.629 19.000 0.073 0.000 0.835 121 A HN 0.681 nan 8.150 nan 0.000 0.445 122 F N -0.419 119.535 119.950 0.007 0.000 2.225 122 F HA -0.260 4.266 4.527 -0.001 0.000 0.302 122 F C 2.226 178.027 175.800 0.002 0.000 1.068 122 F CA 1.838 59.847 58.000 0.015 0.000 1.327 122 F CB -0.016 38.999 39.000 0.025 0.000 1.043 122 F HN 0.128 nan 8.300 nan 0.000 0.506 123 M N -0.320 119.180 119.600 -0.167 0.000 2.193 123 M HA -0.122 4.357 4.480 -0.001 0.000 0.265 123 M C 1.902 178.109 176.300 -0.154 0.000 1.071 123 M CA 1.229 56.382 55.300 -0.244 0.000 1.140 123 M CB -1.051 31.466 32.600 -0.138 0.000 1.369 123 M HN 0.022 nan 8.290 nan 0.000 0.423 124 E N 0.528 120.698 120.200 -0.050 0.000 2.510 124 E HA -0.142 4.207 4.350 -0.001 0.000 0.202 124 E C 1.790 178.355 176.600 -0.059 0.000 1.072 124 E CA 0.888 57.285 56.400 -0.007 0.000 0.883 124 E CB -0.125 29.581 29.700 0.011 0.000 0.818 124 E HN 0.393 nan 8.360 nan 0.000 0.548 125 K N -0.893 119.415 120.400 -0.154 0.000 2.240 125 K HA 0.026 4.345 4.320 -0.001 0.000 0.202 125 K C 1.746 178.219 176.600 -0.212 0.000 1.053 125 K CA 0.183 56.376 56.287 -0.157 0.000 0.973 125 K CB -0.038 32.372 32.500 -0.150 0.000 0.924 125 K HN 0.131 nan 8.250 nan 0.000 0.477 126 L N 1.210 122.195 121.223 -0.396 0.000 2.217 126 L HA 0.225 4.565 4.340 -0.001 0.000 0.211 126 L C 0.480 177.220 176.870 -0.216 0.000 1.107 126 L CA 1.419 56.037 54.840 -0.371 0.000 0.783 126 L CB 0.262 41.934 42.059 -0.644 0.000 0.919 126 L HN 0.314 nan 8.230 nan 0.000 0.442 127 I N 0.694 121.174 120.570 -0.151 0.000 2.492 127 I HA 0.172 4.342 4.170 -0.001 0.000 0.246 127 I C -2.614 173.556 176.117 0.089 0.000 1.394 127 I CA -1.209 60.071 61.300 -0.035 0.000 1.115 127 I CB 0.830 38.791 38.000 -0.065 0.000 1.520 127 I HN -0.102 nan 8.210 nan 0.000 0.466 128 P HA -0.184 nan 4.420 nan 0.000 0.263 128 P C 0.244 177.578 177.300 0.056 0.000 1.162 128 P CA 0.410 63.557 63.100 0.079 0.000 0.758 128 P CB 0.450 32.164 31.700 0.024 0.000 0.773 129 Y N 4.302 124.503 120.300 -0.166 0.000 2.315 129 Y HA -0.227 4.323 4.550 -0.001 0.000 0.288 129 Y C 1.978 177.643 175.900 -0.392 0.000 1.154 129 Y CA 2.085 59.806 58.100 -0.633 0.000 1.229 129 Y CB -0.530 37.640 38.460 -0.484 0.000 0.980 129 Y HN 0.338 nan 8.280 nan 0.000 0.540 130 N N -0.924 117.707 118.700 -0.116 0.000 2.412 130 N HA 0.020 4.759 4.740 -0.001 0.000 0.184 130 N C 0.964 176.379 175.510 -0.158 0.000 1.101 130 N CA 0.589 53.550 53.050 -0.148 0.000 0.881 130 N CB 0.004 38.485 38.487 -0.009 0.000 0.969 130 N HN 0.296 nan 8.380 nan 0.000 0.459 131 I N -0.992 119.507 120.570 -0.120 0.000 3.172 131 I HA 0.100 4.270 4.170 -0.001 0.000 0.278 131 I C 1.325 177.401 176.117 -0.068 0.000 1.174 131 I CA 0.260 61.516 61.300 -0.074 0.000 1.445 131 I CB -0.326 37.658 38.000 -0.026 0.000 1.175 131 I HN 0.077 nan 8.210 nan 0.000 0.447 132 F N 0.946 120.778 119.950 -0.198 0.000 2.025 132 F HA -0.114 4.412 4.527 -0.001 0.000 0.291 132 F C 2.271 177.969 175.800 -0.170 0.000 1.150 132 F CA 1.674 59.592 58.000 -0.137 0.000 1.166 132 F CB -0.483 38.516 39.000 -0.003 0.000 0.995 132 F HN -0.159 nan 8.300 nan 0.000 0.474 133 L N 0.078 121.289 121.223 -0.021 0.000 2.357 133 L HA -0.269 4.071 4.340 -0.001 0.000 0.220 133 L C 0.321 177.129 176.870 -0.103 0.000 1.123 133 L CA 1.610 56.406 54.840 -0.074 0.000 0.782 133 L CB -0.562 41.249 42.059 -0.413 0.000 0.910 133 L HN 0.349 nan 8.230 nan 0.000 0.442 134 N N -1.980 116.618 118.700 -0.169 0.000 2.622 134 N HA 0.326 5.065 4.740 -0.001 0.000 0.304 134 N C 0.129 175.556 175.510 -0.137 0.000 1.844 134 N CA 0.448 53.412 53.050 -0.143 0.000 0.886 134 N CB 1.010 39.419 38.487 -0.129 0.000 1.366 134 N HN 0.161 nan 8.380 nan 0.000 0.491 135 A N -0.582 122.142 122.820 -0.160 0.000 1.781 135 A HA 0.253 4.572 4.320 -0.001 0.000 0.180 135 A C 1.051 178.525 177.584 -0.184 0.000 1.996 135 A CA -0.036 51.914 52.037 -0.145 0.000 1.576 135 A CB -0.078 18.849 19.000 -0.121 0.000 1.609 135 A HN 0.153 nan 8.150 nan 0.000 0.304 136 I N -1.231 119.171 120.570 -0.281 0.000 2.810 136 I HA 0.099 4.268 4.170 -0.001 0.000 0.262 136 I C 0.860 176.796 176.117 -0.303 0.000 1.131 136 I CA 0.703 61.772 61.300 -0.385 0.000 1.453 136 I CB 0.227 37.764 38.000 -0.771 0.000 1.161 136 I HN 0.379 nan 8.210 nan 0.000 0.444 137 Y N 2.908 122.941 120.300 -0.445 0.000 2.714 137 Y HA 0.351 4.901 4.550 -0.001 0.000 0.333 137 Y C -0.095 175.711 175.900 -0.156 0.000 1.220 137 Y CA -1.770 56.167 58.100 -0.271 0.000 1.513 137 Y CB -0.342 38.005 38.460 -0.189 0.000 1.435 137 Y HN -0.036 nan 8.280 nan 0.000 0.489 138 I N 6.047 126.442 120.570 -0.292 0.000 2.573 138 I HA 0.048 4.218 4.170 -0.001 0.000 0.295 138 I C 0.760 176.524 176.117 -0.589 0.000 1.141 138 I CA 0.459 61.551 61.300 -0.345 0.000 1.364 138 I CB -0.238 37.654 38.000 -0.180 0.000 1.447 138 I HN 0.470 nan 8.210 nan 0.000 0.571 139 R N 4.977 124.992 120.500 -0.807 0.000 2.738 139 R HA 0.098 4.437 4.340 -0.001 0.000 0.268 139 R C 0.393 176.503 176.300 -0.317 0.000 1.062 139 R CA -0.387 55.235 56.100 -0.797 0.000 1.158 139 R CB 0.463 30.417 30.300 -0.577 0.000 1.046 139 R HN 0.655 nan 8.270 nan 0.000 0.493 140 Q N 1.230 120.929 119.800 -0.168 0.000 2.469 140 Q HA -0.001 4.338 4.340 -0.001 0.000 0.279 140 Q C 0.545 176.508 176.000 -0.062 0.000 1.097 140 Q CA 1.162 56.925 55.803 -0.068 0.000 0.951 140 Q CB 0.361 29.098 28.738 -0.001 0.000 1.297 140 Q HN 0.903 nan 8.270 nan 0.000 0.465 141 G N 1.891 110.667 108.800 -0.040 0.000 2.309 141 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.286 141 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.286 141 G C 0.544 175.418 174.900 -0.044 0.000 1.002 141 G CA 1.125 46.205 45.100 -0.033 0.000 0.786 141 G HN 0.794 nan 8.290 nan 0.000 0.511 142 Q N -0.909 118.851 119.800 -0.066 0.000 2.165 142 Q HA 0.190 4.530 4.340 -0.001 0.000 0.197 142 Q C 2.789 178.756 176.000 -0.055 0.000 0.952 142 Q CA 0.803 56.564 55.803 -0.069 0.000 0.848 142 Q CB 0.064 28.740 28.738 -0.103 0.000 0.931 142 Q HN 0.672 nan 8.270 nan 0.000 0.470 143 I N 1.765 122.302 120.570 -0.055 0.000 2.052 143 I HA -0.363 3.807 4.170 -0.001 0.000 0.235 143 I C 1.548 177.646 176.117 -0.032 0.000 1.046 143 I CA 1.969 63.243 61.300 -0.042 0.000 1.308 143 I CB -0.541 37.437 38.000 -0.038 0.000 1.031 143 I HN 0.224 nan 8.210 nan 0.000 0.395 144 D N 1.503 121.887 120.400 -0.027 0.000 2.149 144 D HA -0.237 4.403 4.640 -0.001 0.000 0.194 144 D C 1.996 178.284 176.300 -0.019 0.000 1.001 144 D CA 1.486 55.474 54.000 -0.020 0.000 0.849 144 D CB -0.350 40.441 40.800 -0.016 0.000 0.939 144 D HN 0.449 nan 8.370 nan 0.000 0.449 145 A N -0.051 122.755 122.820 -0.023 0.000 2.225 145 A HA -0.069 4.251 4.320 -0.001 0.000 0.215 145 A C 1.940 179.512 177.584 -0.020 0.000 1.164 145 A CA 0.790 52.815 52.037 -0.021 0.000 0.710 145 A CB -0.641 18.344 19.000 -0.025 0.000 0.780 145 A HN 0.333 nan 8.150 nan 0.000 0.473 146 I N -1.782 118.776 120.570 -0.021 0.000 3.708 146 I HA 0.071 4.241 4.170 -0.001 0.000 0.302 146 I C 0.857 176.965 176.117 -0.015 0.000 1.255 146 I CA 0.295 61.583 61.300 -0.019 0.000 1.362 146 I CB 0.113 38.100 38.000 -0.023 0.000 1.100 146 I HN 0.122 nan 8.210 nan 0.000 0.434 147 L N 1.785 122.999 121.223 -0.015 0.000 2.737 147 L HA 0.256 4.596 4.340 -0.001 0.000 0.236 147 L C 0.293 177.157 176.870 -0.010 0.000 1.219 147 L CA 0.339 55.172 54.840 -0.012 0.000 1.021 147 L CB -0.240 41.812 42.059 -0.012 0.000 1.291 147 L HN 0.222 nan 8.230 nan 0.000 0.470 148 E N 0.770 120.964 120.200 -0.010 0.000 2.349 148 E HA 0.321 4.671 4.350 -0.001 0.000 0.290 148 E C -0.232 176.364 176.600 -0.007 0.000 0.901 148 E CA 0.166 56.562 56.400 -0.008 0.000 0.800 148 E CB 1.378 31.073 29.700 -0.008 0.000 1.303 148 E HN 0.174 nan 8.360 nan 0.000 0.397 149 S N 3.646 119.343 115.700 -0.006 0.000 3.633 149 S HA -0.202 4.267 4.470 -0.001 0.000 0.637 149 S C -0.022 174.575 174.600 -0.005 0.000 2.289 149 S CA 0.956 59.153 58.200 -0.005 0.000 2.476 149 S CB -0.981 62.217 63.200 -0.005 0.000 0.330 149 S HN 0.691 nan 8.310 nan 0.000 1.787 150 D N -0.103 120.294 120.400 -0.004 0.000 2.480 150 D HA 0.288 4.928 4.640 -0.001 0.000 0.243 150 D C 1.410 177.708 176.300 -0.003 0.000 1.120 150 D CA 0.543 54.541 54.000 -0.004 0.000 0.835 150 D CB 0.250 41.048 40.800 -0.003 0.000 1.204 150 D HN 0.604 nan 8.370 nan 0.000 0.513 151 E N 0.011 120.209 120.200 -0.003 0.000 2.460 151 E HA 0.189 4.539 4.350 -0.001 0.000 0.200 151 E C 1.697 178.295 176.600 -0.003 0.000 1.011 151 E CA 0.112 56.511 56.400 -0.001 0.000 0.912 151 E CB 0.484 30.183 29.700 -0.000 0.000 0.953 151 E HN 0.091 nan 8.360 nan 0.000 0.494 152 A N 0.885 123.702 122.820 -0.005 0.000 2.015 152 A HA -0.131 4.189 4.320 -0.001 0.000 0.219 152 A C 1.989 179.567 177.584 -0.009 0.000 1.163 152 A CA 0.937 52.969 52.037 -0.007 0.000 0.646 152 A CB -0.140 18.855 19.000 -0.008 0.000 0.806 152 A HN 0.093 nan 8.150 nan 0.000 0.448 153 R N -0.732 119.763 120.500 -0.008 0.000 2.052 153 R HA -0.038 4.302 4.340 -0.001 0.000 0.226 153 R C 2.275 178.571 176.300 -0.006 0.000 1.145 153 R CA 1.030 57.124 56.100 -0.010 0.000 0.952 153 R CB -0.437 29.858 30.300 -0.009 0.000 0.847 153 R HN 0.641 nan 8.270 nan 0.000 0.431 154 E N 1.651 121.850 120.200 -0.002 0.000 2.208 154 E HA -0.315 4.034 4.350 -0.001 0.000 0.202 154 E C 1.777 178.379 176.600 0.003 0.000 1.014 154 E CA 1.546 57.948 56.400 0.003 0.000 0.819 154 E CB 0.056 29.760 29.700 0.006 0.000 0.735 154 E HN 0.207 nan 8.360 nan 0.000 0.469 155 K N 0.158 120.557 120.400 -0.001 0.000 1.973 155 K HA -0.139 4.181 4.320 -0.001 0.000 0.212 155 K C 2.217 178.812 176.600 -0.007 0.000 1.047 155 K CA 1.712 57.997 56.287 -0.002 0.000 0.937 155 K CB -0.159 32.338 32.500 -0.005 0.000 0.721 155 K HN 0.012 nan 8.250 nan 0.000 0.440 156 V N 1.348 121.254 119.914 -0.014 0.000 2.214 156 V HA -0.308 3.812 4.120 -0.001 0.000 0.247 156 V C 2.496 178.577 176.094 -0.021 0.000 1.051 156 V CA 2.107 64.393 62.300 -0.024 0.000 1.003 156 V CB -0.660 31.145 31.823 -0.030 0.000 0.635 156 V HN 0.235 nan 8.190 nan 0.000 0.447 157 V N -0.056 119.849 119.914 -0.016 0.000 2.250 157 V HA -0.376 3.743 4.120 -0.001 0.000 0.250 157 V C 2.600 178.692 176.094 -0.003 0.000 1.060 157 V CA 2.666 64.959 62.300 -0.011 0.000 1.030 157 V CB -0.920 30.901 31.823 -0.004 0.000 0.643 157 V HN 0.477 nan 8.190 nan 0.000 0.445 158 R N -0.478 120.025 120.500 0.005 0.000 2.103 158 R HA -0.191 4.148 4.340 -0.001 0.000 0.242 158 R C 2.345 178.649 176.300 0.008 0.000 1.142 158 R CA 1.853 57.962 56.100 0.015 0.000 0.960 158 R CB -0.110 30.202 30.300 0.020 0.000 0.858 158 R HN 0.661 nan 8.270 nan 0.000 0.439 159 E N 0.017 120.214 120.200 -0.004 0.000 2.004 159 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 159 E C 2.175 178.761 176.600 -0.022 0.000 0.981 159 E CA 1.024 57.418 56.400 -0.010 0.000 0.842 159 E CB -0.993 28.697 29.700 -0.017 0.000 0.796 159 E HN 0.072 nan 8.360 nan 0.000 0.477 160 V N 2.109 122.001 119.914 -0.036 0.000 2.236 160 V HA -0.276 3.844 4.120 -0.001 0.000 0.255 160 V C 2.612 178.679 176.094 -0.045 0.000 1.068 160 V CA 2.198 64.467 62.300 -0.051 0.000 1.044 160 V CB -0.684 31.104 31.823 -0.059 0.000 0.653 160 V HN 0.241 nan 8.190 nan 0.000 0.448 161 L N 0.275 121.480 121.223 -0.030 0.000 2.622 161 L HA 0.028 4.367 4.340 -0.001 0.000 0.233 161 L C 1.272 178.129 176.870 -0.020 0.000 1.156 161 L CA 0.959 55.785 54.840 -0.022 0.000 0.866 161 L CB -0.771 41.284 42.059 -0.008 0.000 0.980 161 L HN 0.706 nan 8.230 nan 0.000 0.448 162 N N -0.376 118.311 118.700 -0.023 0.000 2.758 162 N HA -0.222 4.518 4.740 -0.001 0.000 0.248 162 N C 0.512 176.012 175.510 -0.017 0.000 1.076 162 N CA 0.095 53.130 53.050 -0.025 0.000 0.696 162 N CB -0.932 37.529 38.487 -0.044 0.000 0.979 162 N HN 0.424 nan 8.380 nan 0.000 0.550 163 L N -0.571 120.663 121.223 0.018 0.000 2.607 163 L HA 0.066 4.406 4.340 -0.001 0.000 0.228 163 L C 1.820 178.742 176.870 0.088 0.000 1.123 163 L CA -0.272 54.609 54.840 0.069 0.000 0.890 163 L CB -0.017 42.101 42.059 0.098 0.000 1.103 163 L HN 0.212 nan 8.230 nan 0.000 0.468 164 D N 1.294 121.721 120.400 0.046 0.000 2.106 164 D HA -0.205 4.435 4.640 -0.001 0.000 0.194 164 D C 1.850 178.193 176.300 0.070 0.000 0.988 164 D CA 1.493 55.522 54.000 0.049 0.000 0.845 164 D CB 0.219 41.034 40.800 0.025 0.000 0.990 164 D HN 0.085 nan 8.370 nan 0.000 0.448 165 K N -0.307 120.112 120.400 0.031 0.000 1.987 165 K HA -0.287 4.032 4.320 -0.001 0.000 0.232 165 K C 2.331 179.008 176.600 0.129 0.000 1.034 165 K CA 1.804 58.107 56.287 0.026 0.000 1.013 165 K CB -1.053 31.407 32.500 -0.066 0.000 0.736 165 K HN 0.246 nan 8.250 nan 0.000 0.446 166 F N 0.983 120.951 119.950 0.030 0.000 2.100 166 F HA -0.408 4.119 4.527 -0.000 0.000 0.293 166 F C 2.870 178.719 175.800 0.082 0.000 1.137 166 F CA 1.535 59.564 58.000 0.048 0.000 1.252 166 F CB -0.366 38.659 39.000 0.043 0.000 0.934 166 F HN 0.283 nan 8.300 nan 0.000 0.524 167 E N 0.128 120.514 120.200 0.309 0.000 2.095 167 E HA -0.312 4.038 4.350 -0.001 0.000 0.212 167 E C 2.062 178.732 176.600 0.116 0.000 1.044 167 E CA 2.714 59.230 56.400 0.193 0.000 0.857 167 E CB -0.682 29.087 29.700 0.115 0.000 0.764 167 E HN 0.470 nan 8.360 nan 0.000 0.462 168 T N -1.698 112.908 114.554 0.086 0.000 2.881 168 T HA -0.068 4.281 4.350 -0.001 0.000 0.270 168 T C 1.873 176.614 174.700 0.068 0.000 1.068 168 T CA 1.712 63.835 62.100 0.038 0.000 1.131 168 T CB -0.418 68.466 68.868 0.027 0.000 0.871 168 T HN 0.236 nan 8.240 nan 0.000 0.479 169 A N 0.560 123.461 122.820 0.135 0.000 1.883 169 A HA -0.043 4.277 4.320 -0.001 0.000 0.217 169 A C 2.241 179.928 177.584 0.172 0.000 1.186 169 A CA 1.660 53.785 52.037 0.147 0.000 0.624 169 A CB -1.432 17.694 19.000 0.210 0.000 0.822 169 A HN 0.813 nan 8.150 nan 0.000 0.444 170 Y N -0.069 120.259 120.300 0.046 0.000 2.293 170 Y HA -0.192 4.358 4.550 -0.001 0.000 0.291 170 Y C 2.183 178.087 175.900 0.008 0.000 1.137 170 Y CA 1.761 59.867 58.100 0.010 0.000 1.202 170 Y CB -0.024 38.426 38.460 -0.017 0.000 0.990 170 Y HN 0.214 nan 8.280 nan 0.000 0.537 171 K N 0.847 121.163 120.400 -0.139 0.000 2.211 171 K HA -0.101 4.219 4.320 -0.001 0.000 0.203 171 K C 1.777 178.325 176.600 -0.086 0.000 1.050 171 K CA 1.147 57.293 56.287 -0.236 0.000 0.945 171 K CB 0.050 32.446 32.500 -0.174 0.000 0.732 171 K HN 0.242 nan 8.250 nan 0.000 0.451 172 K N -0.073 120.322 120.400 -0.008 0.000 2.099 172 K HA 0.089 4.408 4.320 -0.001 0.000 0.203 172 K C 2.088 178.708 176.600 0.033 0.000 1.047 172 K CA 0.706 56.998 56.287 0.010 0.000 0.963 172 K CB -0.435 32.076 32.500 0.020 0.000 0.759 172 K HN 0.120 nan 8.250 nan 0.000 0.451 173 L N 1.310 122.575 121.223 0.070 0.000 2.079 173 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 173 L C 2.639 179.559 176.870 0.082 0.000 1.081 173 L CA 1.043 55.929 54.840 0.077 0.000 0.752 173 L CB -0.447 41.671 42.059 0.098 0.000 0.896 173 L HN 0.150 nan 8.230 nan 0.000 0.433 174 S N -0.446 115.321 115.700 0.112 0.000 2.368 174 S HA -0.187 4.283 4.470 -0.001 0.000 0.225 174 S C 1.821 176.441 174.600 0.033 0.000 1.030 174 S CA 1.296 59.555 58.200 0.098 0.000 0.999 174 S CB -0.072 63.169 63.200 0.068 0.000 0.844 174 S HN 0.442 nan 8.310 nan 0.000 0.459 175 E N 0.279 120.482 120.200 0.005 0.000 2.204 175 E HA -0.120 4.230 4.350 -0.001 0.000 0.195 175 E C 1.995 178.601 176.600 0.009 0.000 0.990 175 E CA 0.782 57.181 56.400 -0.002 0.000 0.821 175 E CB -0.166 29.527 29.700 -0.012 0.000 0.750 175 E HN 0.393 nan 8.360 nan 0.000 0.477 176 L N 1.177 122.411 121.223 0.017 0.000 2.156 176 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 176 L C 2.354 179.234 176.870 0.016 0.000 1.095 176 L CA 1.276 56.125 54.840 0.016 0.000 0.770 176 L CB -0.004 42.067 42.059 0.020 0.000 0.914 176 L HN -0.063 nan 8.230 nan 0.000 0.439 177 K N -0.786 119.628 120.400 0.023 0.000 2.076 177 K HA -0.161 4.159 4.320 -0.001 0.000 0.204 177 K C 2.210 178.820 176.600 0.017 0.000 1.051 177 K CA 0.762 57.061 56.287 0.021 0.000 0.949 177 K CB 0.028 32.547 32.500 0.031 0.000 0.726 177 K HN 0.012 nan 8.250 nan 0.000 0.443 178 K N 0.496 120.906 120.400 0.018 0.000 2.063 178 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 178 K C 2.021 178.629 176.600 0.013 0.000 1.048 178 K CA 1.635 57.930 56.287 0.014 0.000 0.928 178 K CB -0.549 31.957 32.500 0.010 0.000 0.713 178 K HN 0.179 nan 8.250 nan 0.000 0.442 179 T N 0.930 115.491 114.554 0.011 0.000 3.051 179 T HA 0.004 4.354 4.350 -0.001 0.000 0.269 179 T C 1.804 176.511 174.700 0.012 0.000 1.127 179 T CA 0.483 62.590 62.100 0.012 0.000 1.107 179 T CB 0.038 68.912 68.868 0.010 0.000 0.898 179 T HN 0.119 nan 8.240 nan 0.000 0.517 180 I N 0.690 121.264 120.570 0.008 0.000 2.368 180 I HA -0.069 4.101 4.170 -0.001 0.000 0.238 180 I C 2.349 178.470 176.117 0.007 0.000 1.076 180 I CA 0.524 61.824 61.300 -0.000 0.000 1.397 180 I CB -0.342 37.654 38.000 -0.006 0.000 1.141 180 I HN 0.162 nan 8.210 nan 0.000 0.430 181 N N 1.747 120.453 118.700 0.010 0.000 2.069 181 N HA -0.254 4.486 4.740 -0.001 0.000 0.196 181 N C 1.396 176.921 175.510 0.025 0.000 1.024 181 N CA 1.924 54.983 53.050 0.015 0.000 0.869 181 N CB -1.063 37.433 38.487 0.015 0.000 1.035 181 N HN 0.502 nan 8.380 nan 0.000 0.434 182 N N 0.732 119.448 118.700 0.027 0.000 2.043 182 N HA -0.087 4.653 4.740 -0.001 0.000 0.193 182 N C 1.772 177.317 175.510 0.058 0.000 1.037 182 N CA 0.810 53.881 53.050 0.035 0.000 0.851 182 N CB -0.032 38.473 38.487 0.030 0.000 1.027 182 N HN 0.201 nan 8.380 nan 0.000 0.422 183 R N 0.965 121.501 120.500 0.061 0.000 2.103 183 R HA -0.134 4.206 4.340 -0.001 0.000 0.242 183 R C 2.203 178.588 176.300 0.141 0.000 1.142 183 R CA 1.019 57.182 56.100 0.105 0.000 0.960 183 R CB -0.951 29.373 30.300 0.041 0.000 0.858 183 R HN 0.405 nan 8.270 nan 0.000 0.439 184 I N 1.060 121.671 120.570 0.068 0.000 2.090 184 I HA -0.311 3.858 4.170 -0.001 0.000 0.236 184 I C 2.781 178.963 176.117 0.109 0.000 1.064 184 I CA 1.287 62.630 61.300 0.072 0.000 1.324 184 I CB -0.450 37.568 38.000 0.030 0.000 1.044 184 I HN 0.114 nan 8.210 nan 0.000 0.399 185 K N 0.947 121.389 120.400 0.071 0.000 2.107 185 K HA -0.276 4.044 4.320 -0.001 0.000 0.211 185 K C 1.868 178.508 176.600 0.067 0.000 1.049 185 K CA 1.928 58.249 56.287 0.057 0.000 0.927 185 K CB -0.224 32.299 32.500 0.039 0.000 0.714 185 K HN 0.279 nan 8.250 nan 0.000 0.452 186 E N -0.056 120.198 120.200 0.090 0.000 2.017 186 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 186 E C 2.110 178.735 176.600 0.041 0.000 0.997 186 E CA 1.211 57.647 56.400 0.059 0.000 0.804 186 E CB -0.757 28.987 29.700 0.073 0.000 0.757 186 E HN 0.407 nan 8.360 nan 0.000 0.448 187 Y N 0.868 121.169 120.300 0.001 0.000 2.465 187 Y HA -0.195 4.354 4.550 -0.001 0.000 0.289 187 Y C 2.367 178.268 175.900 0.001 0.000 1.150 187 Y CA 1.044 59.145 58.100 0.001 0.000 1.293 187 Y CB -0.048 38.413 38.460 0.001 0.000 0.977 187 Y HN -0.063 nan 8.280 nan 0.000 0.556 188 R N 0.390 120.958 120.500 0.113 0.000 2.052 188 R HA -0.055 4.285 4.340 -0.001 0.000 0.224 188 R C 1.767 178.081 176.300 0.022 0.000 1.165 188 R CA 1.600 57.738 56.100 0.064 0.000 0.939 188 R CB -0.930 29.402 30.300 0.054 0.000 0.834 188 R HN 0.165 nan 8.270 nan 0.000 0.435 189 D N 0.268 120.673 120.400 0.010 0.000 2.271 189 D HA -0.154 4.486 4.640 -0.001 0.000 0.207 189 D C 1.777 178.060 176.300 -0.029 0.000 0.983 189 D CA 1.024 55.019 54.000 -0.008 0.000 0.878 189 D CB -0.048 40.747 40.800 -0.009 0.000 0.920 189 D HN 0.290 nan 8.370 nan 0.000 0.479 190 I N 0.265 120.801 120.570 -0.056 0.000 2.333 190 I HA -0.134 4.035 4.170 -0.001 0.000 0.246 190 I C 2.387 178.470 176.117 -0.057 0.000 1.106 190 I CA 0.310 61.557 61.300 -0.087 0.000 1.411 190 I CB -0.011 37.877 38.000 -0.186 0.000 1.082 190 I HN -0.029 nan 8.210 nan 0.000 0.420 191 L N 0.621 121.824 121.223 -0.033 0.000 2.275 191 L HA -0.087 4.253 4.340 -0.001 0.000 0.215 191 L C 2.468 179.336 176.870 -0.004 0.000 1.119 191 L CA 1.136 55.971 54.840 -0.007 0.000 0.790 191 L CB -0.180 41.892 42.059 0.022 0.000 0.919 191 L HN 0.175 nan 8.230 nan 0.000 0.443 192 A N 0.743 123.560 122.820 -0.006 0.000 1.826 192 A HA -0.168 4.152 4.320 -0.001 0.000 0.214 192 A C 2.224 179.803 177.584 -0.009 0.000 1.212 192 A CA 1.477 53.512 52.037 -0.004 0.000 0.605 192 A CB -0.569 18.429 19.000 -0.003 0.000 0.861 192 A HN 0.439 nan 8.150 nan 0.000 0.447 193 R N -0.572 119.920 120.500 -0.014 0.000 2.112 193 R HA -0.137 4.203 4.340 -0.001 0.000 0.242 193 R C 2.323 178.614 176.300 -0.015 0.000 1.137 193 R CA 2.223 58.313 56.100 -0.016 0.000 0.944 193 R CB -1.310 28.977 30.300 -0.022 0.000 0.857 193 R HN 0.559 nan 8.270 nan 0.000 0.435 194 T N 0.425 114.967 114.554 -0.020 0.000 2.569 194 T HA -0.162 4.188 4.350 -0.001 0.000 0.263 194 T C 1.025 175.719 174.700 -0.010 0.000 1.074 194 T CA 1.175 63.264 62.100 -0.018 0.000 1.176 194 T CB -0.111 68.743 68.868 -0.024 0.000 0.863 194 T HN 0.319 nan 8.240 nan 0.000 0.410 195 E N 0.000 120.196 120.200 -0.007 0.000 2.725 195 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 195 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 195 E CB 0.000 29.702 29.700 0.003 0.000 0.812 195 E HN 0.000 nan 8.360 nan 0.000 0.440