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 1zr4_1_D DATA FIRST_RESID 2 DATA SEQUENCE ALFGYARVST SQQSLDIQVR ALKDAGVKAN RIFTDKASGS SSDRKGLDLL DATA SEQUENCE RMKVKEGDVI LVKKLDRLGR DTADMIQLIK EFDAQGVSIR FIDDGISTDS DATA SEQUENCE YIGKMVVTIL SAVAQAERQR ILQRTNEGRQ EAMAKGVVFG RKRKIDRDAV DATA SEQUENCE LNMWQQGLGA SHISKTMNIA RSTVYKVINE SN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.497 177.584 -0.144 0.000 1.274 2 A CA 0.000 51.973 52.037 -0.107 0.000 0.836 2 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 3 L N 1.905 122.972 121.223 -0.259 0.000 2.357 3 L HA 0.857 5.197 4.340 0.001 0.000 0.273 3 L C -0.512 176.081 176.870 -0.462 0.000 1.080 3 L CA 0.229 54.940 54.840 -0.215 0.000 0.803 3 L CB 0.843 42.819 42.059 -0.138 0.000 1.174 3 L HN 0.641 nan 8.230 nan 0.000 0.443 4 F N -0.135 119.782 119.950 -0.056 0.000 2.599 4 F HA 0.716 5.243 4.527 0.000 0.000 0.311 4 F C 0.540 176.333 175.800 -0.012 0.000 1.076 4 F CA -0.668 57.310 58.000 -0.035 0.000 0.937 4 F CB 2.144 41.071 39.000 -0.121 0.000 1.282 4 F HN 0.446 nan 8.300 nan 0.000 0.460 5 G N 0.188 109.146 108.800 0.263 0.000 2.568 5 G HA2 0.594 4.554 3.960 0.001 0.000 0.313 5 G HA3 0.594 4.554 3.960 0.001 0.000 0.313 5 G C -2.481 172.581 174.900 0.271 0.000 1.227 5 G CA -0.784 44.434 45.100 0.197 0.000 0.979 5 G HN 0.645 nan 8.290 nan 0.000 0.486 6 Y N -0.410 119.946 120.300 0.093 0.000 2.376 6 Y HA 0.531 5.081 4.550 0.001 0.000 0.321 6 Y C -0.561 175.390 175.900 0.085 0.000 1.189 6 Y CA -0.670 57.492 58.100 0.102 0.000 1.069 6 Y CB 1.539 40.037 38.460 0.063 0.000 1.292 6 Y HN 0.907 nan 8.280 nan 0.000 0.430 7 A N 6.167 129.042 122.820 0.091 0.000 2.469 7 A HA 0.970 5.290 4.320 0.001 0.000 0.299 7 A C -1.532 176.131 177.584 0.132 0.000 1.098 7 A CA -0.885 51.254 52.037 0.170 0.000 0.737 7 A CB 2.361 21.401 19.000 0.067 0.000 1.312 7 A HN 0.766 nan 8.150 nan 0.000 0.414 8 R N -0.296 120.319 120.500 0.192 0.000 2.710 8 R HA 0.665 5.005 4.340 0.001 0.000 0.270 8 R C -2.332 174.037 176.300 0.114 0.000 1.021 8 R CA -0.447 55.763 56.100 0.182 0.000 0.889 8 R CB 2.353 32.841 30.300 0.314 0.000 1.243 8 R HN 0.975 nan 8.270 nan 0.000 0.464 9 V N 1.606 121.571 119.914 0.085 0.000 3.012 9 V HA 0.455 4.575 4.120 0.001 0.000 0.307 9 V C -0.377 175.748 176.094 0.052 0.000 1.166 9 V CA 0.066 62.402 62.300 0.060 0.000 0.974 9 V CB 2.308 34.156 31.823 0.043 0.000 1.040 9 V HN 0.990 nan 8.190 nan 0.000 0.428 10 S N 2.267 117.993 115.700 0.043 0.000 2.649 10 S HA 0.370 4.840 4.470 0.001 0.000 0.246 10 S C 0.406 175.021 174.600 0.025 0.000 1.057 10 S CA 0.284 58.505 58.200 0.035 0.000 1.051 10 S CB 0.556 63.778 63.200 0.035 0.000 1.018 10 S HN 0.847 nan 8.310 nan 0.000 0.569 11 T N 1.099 115.667 114.554 0.024 0.000 2.804 11 T HA 0.450 4.800 4.350 0.001 0.000 0.290 11 T C 0.854 175.565 174.700 0.018 0.000 1.099 11 T CA -0.255 61.857 62.100 0.019 0.000 1.011 11 T CB 1.493 70.371 68.868 0.018 0.000 1.291 11 T HN 0.013 nan 8.240 nan 0.000 0.523 12 S N 0.569 116.278 115.700 0.016 0.000 2.413 12 S HA -0.241 4.229 4.470 0.001 0.000 0.237 12 S C 1.377 175.986 174.600 0.015 0.000 1.044 12 S CA 1.394 59.602 58.200 0.014 0.000 1.024 12 S CB -0.563 62.645 63.200 0.014 0.000 0.829 12 S HN 0.756 nan 8.310 nan 0.000 0.475 13 Q N 1.825 121.635 119.800 0.017 0.000 3.151 13 Q HA 0.024 4.364 4.340 0.001 0.000 0.277 13 Q C -0.133 175.879 176.000 0.020 0.000 1.343 13 Q CA -0.103 55.711 55.803 0.018 0.000 0.925 13 Q CB -0.459 28.291 28.738 0.019 0.000 1.771 13 Q HN 0.505 nan 8.270 nan 0.000 0.514 14 Q N 0.929 120.739 119.800 0.017 0.000 2.600 14 Q HA 0.021 4.361 4.340 0.001 0.000 0.276 14 Q C 0.144 176.153 176.000 0.016 0.000 1.006 14 Q CA 0.031 55.844 55.803 0.017 0.000 0.942 14 Q CB 0.169 28.915 28.738 0.013 0.000 1.383 14 Q HN 0.542 nan 8.270 nan 0.000 0.414 15 S N -0.416 115.296 115.700 0.020 0.000 3.048 15 S HA -0.031 4.439 4.470 0.001 0.000 0.254 15 S C 1.207 175.820 174.600 0.023 0.000 1.084 15 S CA -0.180 58.032 58.200 0.019 0.000 1.195 15 S CB -0.172 63.040 63.200 0.021 0.000 0.870 15 S HN 0.446 nan 8.310 nan 0.000 0.483 16 L N 1.391 122.626 121.223 0.020 0.000 2.263 16 L HA -0.158 4.182 4.340 0.001 0.000 0.216 16 L C 1.649 178.528 176.870 0.015 0.000 1.111 16 L CA 1.757 56.608 54.840 0.020 0.000 0.773 16 L CB -0.484 41.581 42.059 0.010 0.000 0.906 16 L HN 0.280 nan 8.230 nan 0.000 0.439 17 D N -0.310 120.097 120.400 0.012 0.000 2.077 17 D HA -0.172 4.468 4.640 0.001 0.000 0.196 17 D C 2.276 178.585 176.300 0.015 0.000 0.986 17 D CA 1.861 55.866 54.000 0.009 0.000 0.829 17 D CB -0.110 40.693 40.800 0.006 0.000 0.983 17 D HN 0.416 nan 8.370 nan 0.000 0.453 18 I N 1.423 122.004 120.570 0.018 0.000 2.143 18 I HA -0.367 3.803 4.170 0.001 0.000 0.245 18 I C 2.628 178.762 176.117 0.028 0.000 1.068 18 I CA 1.409 62.722 61.300 0.022 0.000 1.326 18 I CB -0.356 37.658 38.000 0.024 0.000 1.028 18 I HN 0.083 nan 8.210 nan 0.000 0.412 19 Q N 0.010 119.831 119.800 0.035 0.000 2.030 19 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 19 Q C 2.386 178.411 176.000 0.041 0.000 0.986 19 Q CA 1.835 57.667 55.803 0.047 0.000 0.843 19 Q CB -0.218 28.556 28.738 0.060 0.000 0.904 19 Q HN 0.444 nan 8.270 nan 0.000 0.420 20 V N 0.604 120.535 119.914 0.028 0.000 2.809 20 V HA -0.176 3.944 4.120 0.001 0.000 0.256 20 V C 2.079 178.182 176.094 0.016 0.000 1.080 20 V CA 1.291 63.604 62.300 0.021 0.000 1.102 20 V CB -0.490 31.336 31.823 0.006 0.000 0.705 20 V HN 0.248 nan 8.190 nan 0.000 0.475 21 R N 0.493 121.002 120.500 0.015 0.000 2.075 21 R HA -0.082 4.258 4.340 0.001 0.000 0.232 21 R C 2.487 178.797 176.300 0.015 0.000 1.126 21 R CA 1.515 57.622 56.100 0.012 0.000 0.963 21 R CB -0.550 29.757 30.300 0.011 0.000 0.858 21 R HN 0.518 nan 8.270 nan 0.000 0.435 22 A N 0.936 123.770 122.820 0.023 0.000 1.902 22 A HA -0.120 4.201 4.320 0.001 0.000 0.217 22 A C 2.108 179.707 177.584 0.025 0.000 1.181 22 A CA 1.153 53.206 52.037 0.026 0.000 0.623 22 A CB -0.486 18.535 19.000 0.035 0.000 0.818 22 A HN 0.196 nan 8.150 nan 0.000 0.443 23 L N -1.106 120.135 121.223 0.031 0.000 2.201 23 L HA -0.129 4.211 4.340 0.001 0.000 0.212 23 L C 2.503 179.383 176.870 0.015 0.000 1.105 23 L CA 1.263 56.121 54.840 0.030 0.000 0.775 23 L CB -0.289 41.798 42.059 0.047 0.000 0.913 23 L HN 0.356 nan 8.230 nan 0.000 0.440 24 K N -0.328 120.078 120.400 0.010 0.000 2.137 24 K HA -0.084 4.236 4.320 0.001 0.000 0.202 24 K C 1.473 178.072 176.600 -0.002 0.000 1.052 24 K CA 0.872 57.160 56.287 0.000 0.000 0.961 24 K CB 0.037 32.536 32.500 -0.002 0.000 0.741 24 K HN 0.171 nan 8.250 nan 0.000 0.452 25 D N 0.832 121.233 120.400 0.003 0.000 2.263 25 D HA -0.108 4.532 4.640 0.001 0.000 0.208 25 D C 1.426 177.727 176.300 0.001 0.000 0.971 25 D CA 0.740 54.741 54.000 0.002 0.000 0.867 25 D CB 0.056 40.860 40.800 0.007 0.000 0.929 25 D HN 0.194 nan 8.370 nan 0.000 0.492 26 A N -0.588 122.234 122.820 0.002 0.000 2.132 26 A HA 0.447 4.768 4.320 0.001 0.000 0.213 26 A C 1.759 179.336 177.584 -0.011 0.000 1.154 26 A CA 1.042 53.078 52.037 -0.001 0.000 0.753 26 A CB 0.157 19.160 19.000 0.005 0.000 0.826 26 A HN 0.239 nan 8.150 nan 0.000 0.469 27 G N -1.559 107.232 108.800 -0.015 0.000 2.154 27 G HA2 -0.119 3.841 3.960 0.001 0.000 0.186 27 G HA3 -0.119 3.841 3.960 0.001 0.000 0.186 27 G C 0.006 174.882 174.900 -0.040 0.000 1.000 27 G CA -0.114 44.970 45.100 -0.026 0.000 0.664 27 G HN 0.748 nan 8.290 nan 0.000 0.513 28 V N 1.996 121.889 119.914 -0.035 0.000 2.583 28 V HA 0.456 4.576 4.120 0.001 0.000 0.287 28 V C 0.548 176.613 176.094 -0.047 0.000 1.051 28 V CA -0.784 61.485 62.300 -0.052 0.000 1.010 28 V CB 1.448 33.258 31.823 -0.022 0.000 0.988 28 V HN 0.249 nan 8.190 nan 0.000 0.478 29 K N 3.208 123.565 120.400 -0.071 0.000 2.218 29 K HA 0.443 4.763 4.320 0.001 0.000 0.276 29 K C 1.200 177.780 176.600 -0.034 0.000 1.022 29 K CA 0.055 56.310 56.287 -0.053 0.000 0.946 29 K CB 1.053 33.514 32.500 -0.066 0.000 1.000 29 K HN 0.712 nan 8.250 nan 0.000 0.468 30 A N 2.625 125.431 122.820 -0.024 0.000 2.032 30 A HA -0.270 4.051 4.320 0.001 0.000 0.221 30 A C 1.929 179.500 177.584 -0.023 0.000 1.165 30 A CA 1.843 53.868 52.037 -0.020 0.000 0.645 30 A CB -0.535 18.449 19.000 -0.027 0.000 0.807 30 A HN 0.818 nan 8.150 nan 0.000 0.453 31 N N -0.055 118.631 118.700 -0.023 0.000 2.133 31 N HA -0.191 4.550 4.740 0.001 0.000 0.193 31 N C 1.400 176.945 175.510 0.058 0.000 1.012 31 N CA 1.776 54.821 53.050 -0.009 0.000 0.871 31 N CB -0.223 38.255 38.487 -0.015 0.000 1.011 31 N HN 0.613 nan 8.380 nan 0.000 0.435 32 R N -0.970 119.584 120.500 0.091 0.000 2.508 32 R HA 0.333 4.674 4.340 0.001 0.000 0.300 32 R C -0.272 176.319 176.300 0.485 0.000 0.970 32 R CA -0.191 56.080 56.100 0.285 0.000 1.102 32 R CB 0.849 31.019 30.300 -0.216 0.000 1.246 32 R HN 0.150 nan 8.270 nan 0.000 0.539 33 I N 2.113 122.851 120.570 0.280 0.000 2.291 33 I HA 0.206 4.376 4.170 0.001 0.000 0.290 33 I C -0.501 175.743 176.117 0.212 0.000 1.050 33 I CA -0.442 61.007 61.300 0.248 0.000 1.245 33 I CB 0.384 38.435 38.000 0.084 0.000 1.405 33 I HN -0.166 nan 8.210 nan 0.000 0.478 34 F N 3.932 123.864 119.950 -0.030 0.000 2.378 34 F HA 0.541 5.069 4.527 0.001 0.000 0.325 34 F C 0.763 176.343 175.800 -0.368 0.000 1.097 34 F CA -0.487 57.429 58.000 -0.140 0.000 1.079 34 F CB 1.650 40.598 39.000 -0.088 0.000 1.240 34 F HN 0.217 nan 8.300 nan 0.000 0.519 35 T N 1.356 115.787 114.554 -0.206 0.000 2.916 35 T HA 0.416 4.767 4.350 0.001 0.000 0.305 35 T C -1.655 172.926 174.700 -0.199 0.000 1.119 35 T CA -0.729 61.212 62.100 -0.265 0.000 1.008 35 T CB 2.126 70.906 68.868 -0.147 0.000 1.129 35 T HN 0.345 nan 8.240 nan 0.000 0.480 36 D N 1.704 122.009 120.400 -0.158 0.000 2.756 36 D HA 0.400 5.041 4.640 0.001 0.000 0.226 36 D C -1.054 175.259 176.300 0.020 0.000 1.186 36 D CA -0.594 53.395 54.000 -0.018 0.000 0.845 36 D CB 2.251 43.103 40.800 0.087 0.000 1.610 36 D HN 0.604 nan 8.370 nan 0.000 0.465 37 K N -0.077 120.341 120.400 0.029 0.000 2.656 37 K HA 0.717 5.037 4.320 0.001 0.000 0.241 37 K C -0.849 175.772 176.600 0.036 0.000 0.967 37 K CA -0.925 55.381 56.287 0.032 0.000 0.946 37 K CB 1.760 34.270 32.500 0.016 0.000 1.164 37 K HN 0.240 nan 8.250 nan 0.000 0.459 38 A N 2.118 124.965 122.820 0.046 0.000 2.473 38 A HA 0.052 4.373 4.320 0.001 0.000 0.282 38 A C 1.253 178.854 177.584 0.027 0.000 1.163 38 A CA -0.116 51.945 52.037 0.040 0.000 0.827 38 A CB 0.398 19.425 19.000 0.045 0.000 1.098 38 A HN 0.863 nan 8.150 nan 0.000 0.515 39 S N 2.811 118.524 115.700 0.022 0.000 2.474 39 S HA 0.179 4.650 4.470 0.001 0.000 0.235 39 S C 1.533 176.140 174.600 0.012 0.000 0.997 39 S CA 1.765 59.974 58.200 0.015 0.000 0.949 39 S CB -0.327 62.880 63.200 0.012 0.000 0.766 39 S HN 2.317 nan 8.310 nan 0.000 0.517 40 G N -0.103 108.705 108.800 0.014 0.000 2.179 40 G HA2 -0.190 3.770 3.960 0.001 0.000 0.220 40 G HA3 -0.190 3.770 3.960 0.001 0.000 0.220 40 G C 0.187 175.091 174.900 0.008 0.000 0.990 40 G CA 0.244 45.350 45.100 0.010 0.000 0.646 40 G HN 0.572 nan 8.290 nan 0.000 0.517 41 S N 0.324 116.030 115.700 0.010 0.000 2.614 41 S HA 0.585 5.055 4.470 0.001 0.000 0.265 41 S C 1.831 176.437 174.600 0.009 0.000 1.303 41 S CA 0.248 58.453 58.200 0.008 0.000 1.000 41 S CB 1.332 64.537 63.200 0.008 0.000 0.935 41 S HN 0.601 nan 8.310 nan 0.000 0.551 42 S N 1.795 117.499 115.700 0.006 0.000 2.429 42 S HA -0.203 4.267 4.470 0.001 0.000 0.263 42 S C 0.794 175.399 174.600 0.008 0.000 1.084 42 S CA 1.944 60.147 58.200 0.005 0.000 1.284 42 S CB -0.430 62.772 63.200 0.003 0.000 1.192 42 S HN 1.041 nan 8.310 nan 0.000 0.436 43 S N 0.281 115.988 115.700 0.012 0.000 2.548 43 S HA 0.319 4.790 4.470 0.001 0.000 0.168 43 S C -1.883 172.731 174.600 0.022 0.000 1.068 43 S CA -0.861 57.348 58.200 0.017 0.000 1.129 43 S CB 0.549 63.756 63.200 0.011 0.000 1.435 43 S HN 0.214 nan 8.310 nan 0.000 0.410 44 D N 3.071 123.488 120.400 0.029 0.000 2.736 44 D HA 0.169 4.810 4.640 0.001 0.000 0.293 44 D C 0.204 176.533 176.300 0.048 0.000 1.241 44 D CA -0.348 53.671 54.000 0.032 0.000 0.965 44 D CB 0.619 41.434 40.800 0.025 0.000 0.992 44 D HN 0.683 nan 8.370 nan 0.000 0.510 45 R N 0.438 120.975 120.500 0.062 0.000 2.937 45 R HA 0.308 4.649 4.340 0.001 0.000 0.264 45 R C 0.745 177.108 176.300 0.106 0.000 1.334 45 R CA -0.722 55.437 56.100 0.098 0.000 1.516 45 R CB 0.835 31.213 30.300 0.130 0.000 1.187 45 R HN -0.270 nan 8.270 nan 0.000 0.609 46 K N 1.461 121.912 120.400 0.084 0.000 2.103 46 K HA -0.045 4.275 4.320 0.001 0.000 0.204 46 K C 1.971 178.644 176.600 0.121 0.000 1.052 46 K CA 1.473 57.810 56.287 0.083 0.000 0.945 46 K CB -0.229 32.304 32.500 0.055 0.000 0.722 46 K HN 0.698 nan 8.250 nan 0.000 0.443 47 G N 2.097 110.970 108.800 0.121 0.000 2.476 47 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 47 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 47 G C 1.616 176.697 174.900 0.302 0.000 1.164 47 G CA 1.011 46.210 45.100 0.165 0.000 0.768 47 G HN 0.265 nan 8.290 nan 0.000 0.560 48 L N 0.484 121.918 121.223 0.351 0.000 1.994 48 L HA -0.051 4.289 4.340 0.001 0.000 0.208 48 L C 2.327 179.311 176.870 0.189 0.000 1.071 48 L CA 2.429 57.509 54.840 0.401 0.000 0.745 48 L CB -0.597 41.686 42.059 0.374 0.000 0.892 48 L HN 0.174 nan 8.230 nan 0.000 0.431 49 D N -0.318 120.165 120.400 0.138 0.000 2.200 49 D HA -0.255 4.385 4.640 0.001 0.000 0.192 49 D C 2.088 178.439 176.300 0.084 0.000 1.008 49 D CA 1.740 55.788 54.000 0.080 0.000 0.872 49 D CB -0.016 40.825 40.800 0.069 0.000 0.923 49 D HN 0.299 nan 8.370 nan 0.000 0.447 50 L N 0.653 121.961 121.223 0.142 0.000 2.068 50 L HA -0.094 4.247 4.340 0.001 0.000 0.204 50 L C 2.501 179.426 176.870 0.092 0.000 1.076 50 L CA 0.796 55.746 54.840 0.183 0.000 0.753 50 L CB -0.940 41.310 42.059 0.319 0.000 0.910 50 L HN 0.073 nan 8.230 nan 0.000 0.439 51 L N 1.210 122.388 121.223 -0.075 0.000 2.013 51 L HA -0.227 4.113 4.340 0.001 0.000 0.212 51 L C 2.758 179.422 176.870 -0.344 0.000 1.073 51 L CA 2.084 56.531 54.840 -0.654 0.000 0.753 51 L CB -0.607 41.029 42.059 -0.706 0.000 0.890 51 L HN 0.392 nan 8.230 nan 0.000 0.432 52 R N -1.307 119.150 120.500 -0.071 0.000 2.339 52 R HA -0.077 4.264 4.340 0.001 0.000 0.199 52 R C 1.781 178.080 176.300 -0.001 0.000 1.018 52 R CA 1.306 57.443 56.100 0.061 0.000 1.036 52 R CB -0.576 29.792 30.300 0.113 0.000 0.899 52 R HN 0.447 nan 8.270 nan 0.000 0.473 53 M N 0.211 119.789 119.600 -0.037 0.000 2.534 53 M HA 0.115 4.595 4.480 0.001 0.000 0.263 53 M C 1.363 177.642 176.300 -0.036 0.000 1.152 53 M CA 0.957 56.247 55.300 -0.016 0.000 1.145 53 M CB 0.598 33.208 32.600 0.017 0.000 1.333 53 M HN -0.000 nan 8.290 nan 0.000 0.477 54 K N 0.960 121.299 120.400 -0.101 0.000 2.498 54 K HA 0.188 4.509 4.320 0.001 0.000 0.207 54 K C -0.789 175.699 176.600 -0.186 0.000 1.033 54 K CA -0.228 56.008 56.287 -0.085 0.000 1.138 54 K CB 0.463 32.971 32.500 0.012 0.000 0.860 54 K HN 0.194 nan 8.250 nan 0.000 0.490 55 V N -2.034 117.739 119.914 -0.236 0.000 2.715 55 V HA 0.584 4.705 4.120 0.001 0.000 0.310 55 V C -0.776 175.264 176.094 -0.091 0.000 1.054 55 V CA -1.069 61.072 62.300 -0.265 0.000 0.928 55 V CB 1.801 33.322 31.823 -0.504 0.000 1.007 55 V HN -0.009 nan 8.190 nan 0.000 0.437 56 K N 1.176 121.559 120.400 -0.027 0.000 2.350 56 K HA 0.463 4.783 4.320 0.001 0.000 0.241 56 K C -0.425 176.173 176.600 -0.004 0.000 0.994 56 K CA -0.816 55.470 56.287 -0.002 0.000 0.839 56 K CB 2.132 34.645 32.500 0.022 0.000 1.244 56 K HN 0.935 nan 8.250 nan 0.000 0.443 57 E N 0.266 120.465 120.200 -0.001 0.000 2.708 57 E HA -0.147 4.204 4.350 0.001 0.000 0.260 57 E C 0.483 177.083 176.600 -0.001 0.000 0.937 57 E CA 1.633 58.030 56.400 -0.004 0.000 0.953 57 E CB 0.048 29.749 29.700 0.001 0.000 0.915 57 E HN 0.760 nan 8.360 nan 0.000 0.487 58 G N 4.171 112.965 108.800 -0.011 0.000 2.313 58 G HA2 -0.209 3.751 3.960 0.001 0.000 0.215 58 G HA3 -0.209 3.751 3.960 0.001 0.000 0.215 58 G C -0.169 174.729 174.900 -0.005 0.000 1.023 58 G CA 0.026 45.122 45.100 -0.008 0.000 0.626 58 G HN 0.643 nan 8.290 nan 0.000 0.503 59 D N 0.495 120.903 120.400 0.013 0.000 2.378 59 D HA 0.481 5.122 4.640 0.001 0.000 0.238 59 D C 0.342 176.633 176.300 -0.016 0.000 1.180 59 D CA 0.407 54.440 54.000 0.055 0.000 0.895 59 D CB 1.783 42.670 40.800 0.146 0.000 1.192 59 D HN 0.339 nan 8.370 nan 0.000 0.438 60 V N 1.887 121.811 119.914 0.018 0.000 2.638 60 V HA 0.344 4.464 4.120 0.001 0.000 0.306 60 V C 0.113 176.190 176.094 -0.029 0.000 1.052 60 V CA -0.774 61.491 62.300 -0.058 0.000 0.885 60 V CB 1.696 33.486 31.823 -0.054 0.000 0.999 60 V HN 0.319 nan 8.190 nan 0.000 0.424 61 I N 5.117 125.589 120.570 -0.164 0.000 2.331 61 I HA 0.366 4.536 4.170 0.001 0.000 0.292 61 I C -0.567 175.468 176.117 -0.137 0.000 0.998 61 I CA -0.519 60.701 61.300 -0.133 0.000 1.267 61 I CB 1.324 39.143 38.000 -0.302 0.000 1.386 61 I HN 0.317 nan 8.210 nan 0.000 0.476 62 L N 7.173 128.369 121.223 -0.046 0.000 2.357 62 L HA 0.632 4.972 4.340 0.001 0.000 0.273 62 L C -0.233 176.614 176.870 -0.039 0.000 1.080 62 L CA -0.212 54.589 54.840 -0.064 0.000 0.803 62 L CB 1.653 43.705 42.059 -0.010 0.000 1.174 62 L HN 0.417 nan 8.230 nan 0.000 0.443 63 V N 3.484 123.348 119.914 -0.083 0.000 2.969 63 V HA 0.314 4.435 4.120 0.001 0.000 0.304 63 V C 0.493 176.647 176.094 0.101 0.000 1.192 63 V CA -0.719 61.595 62.300 0.024 0.000 0.962 63 V CB 2.082 33.903 31.823 -0.003 0.000 1.045 63 V HN 0.846 nan 8.190 nan 0.000 0.428 64 K N 3.461 123.948 120.400 0.144 0.000 2.103 64 K HA 0.176 4.496 4.320 0.001 0.000 0.204 64 K C 0.657 177.357 176.600 0.167 0.000 1.052 64 K CA 0.955 57.323 56.287 0.136 0.000 0.945 64 K CB 0.168 32.732 32.500 0.107 0.000 0.722 64 K HN 0.588 nan 8.250 nan 0.000 0.443 65 K N -0.036 120.484 120.400 0.201 0.000 2.509 65 K HA 0.161 4.481 4.320 0.001 0.000 0.266 65 K C 0.845 177.559 176.600 0.191 0.000 0.987 65 K CA -0.376 56.007 56.287 0.161 0.000 0.868 65 K CB 1.405 33.953 32.500 0.081 0.000 1.421 65 K HN -0.034 nan 8.250 nan 0.000 0.444 66 L N 1.037 122.234 121.223 -0.043 0.000 2.012 66 L HA -0.219 4.122 4.340 0.001 0.000 0.210 66 L C 1.492 178.351 176.870 -0.019 0.000 1.073 66 L CA 1.971 56.666 54.840 -0.242 0.000 0.748 66 L CB -0.213 41.606 42.059 -0.398 0.000 0.891 66 L HN 0.698 nan 8.230 nan 0.000 0.431 67 D N -0.970 119.425 120.400 -0.008 0.000 2.396 67 D HA -0.112 4.528 4.640 0.001 0.000 0.255 67 D C 1.529 177.860 176.300 0.050 0.000 1.224 67 D CA 0.307 54.314 54.000 0.011 0.000 0.894 67 D CB 0.133 40.935 40.800 0.003 0.000 0.939 67 D HN 0.230 nan 8.370 nan 0.000 0.506 68 R N -0.463 120.088 120.500 0.085 0.000 2.125 68 R HA 0.123 4.463 4.340 0.001 0.000 0.195 68 R C 1.949 178.276 176.300 0.045 0.000 1.138 68 R CA -0.217 55.944 56.100 0.102 0.000 1.123 68 R CB -1.201 29.191 30.300 0.153 0.000 1.049 68 R HN 0.168 nan 8.270 nan 0.000 0.503 69 L N 1.070 122.304 121.223 0.018 0.000 2.187 69 L HA 0.026 4.366 4.340 0.001 0.000 0.213 69 L C 0.435 177.282 176.870 -0.039 0.000 1.100 69 L CA 1.617 56.400 54.840 -0.094 0.000 0.765 69 L CB -0.603 41.471 42.059 0.026 0.000 0.904 69 L HN 0.244 nan 8.230 nan 0.000 0.437 70 G N -2.109 106.698 108.800 0.012 0.000 2.719 70 G HA2 0.454 4.414 3.960 0.001 0.000 0.298 70 G HA3 0.454 4.414 3.960 0.001 0.000 0.298 70 G C 0.169 175.073 174.900 0.006 0.000 1.433 70 G CA -0.541 44.561 45.100 0.004 0.000 1.034 70 G HN 0.134 nan 8.290 nan 0.000 0.517 71 R N 0.745 121.248 120.500 0.005 0.000 2.064 71 R HA 0.114 4.455 4.340 0.001 0.000 0.228 71 R C 0.591 176.889 176.300 -0.004 0.000 1.144 71 R CA 1.466 57.568 56.100 0.004 0.000 0.932 71 R CB -0.177 30.126 30.300 0.005 0.000 0.833 71 R HN 0.655 nan 8.270 nan 0.000 0.429 72 D N -1.819 118.577 120.400 -0.007 0.000 2.350 72 D HA 0.150 4.790 4.640 0.001 0.000 0.238 72 D C 0.120 176.412 176.300 -0.014 0.000 0.989 72 D CA -0.722 53.271 54.000 -0.011 0.000 0.921 72 D CB 1.530 42.324 40.800 -0.010 0.000 1.297 72 D HN -0.170 nan 8.370 nan 0.000 0.490 73 T N 0.365 114.909 114.554 -0.016 0.000 2.881 73 T HA -0.066 4.284 4.350 0.001 0.000 0.270 73 T C 1.742 176.434 174.700 -0.014 0.000 1.068 73 T CA 1.525 63.615 62.100 -0.017 0.000 1.131 73 T CB -0.362 68.494 68.868 -0.019 0.000 0.871 73 T HN 0.575 nan 8.240 nan 0.000 0.479 74 A N 1.889 124.701 122.820 -0.014 0.000 1.841 74 A HA -0.110 4.210 4.320 0.001 0.000 0.214 74 A C 2.110 179.682 177.584 -0.020 0.000 1.195 74 A CA 1.892 53.920 52.037 -0.015 0.000 0.611 74 A CB -0.982 18.009 19.000 -0.016 0.000 0.835 74 A HN 0.493 nan 8.150 nan 0.000 0.443 75 D N -0.399 119.988 120.400 -0.022 0.000 2.160 75 D HA -0.258 4.382 4.640 0.001 0.000 0.189 75 D C 1.894 178.176 176.300 -0.030 0.000 1.003 75 D CA 2.159 56.141 54.000 -0.030 0.000 0.846 75 D CB -0.365 40.419 40.800 -0.026 0.000 0.949 75 D HN 0.251 nan 8.370 nan 0.000 0.446 76 M N -0.281 119.310 119.600 -0.015 0.000 2.147 76 M HA -0.242 4.238 4.480 0.001 0.000 0.253 76 M C 2.561 178.869 176.300 0.014 0.000 1.075 76 M CA 1.485 56.788 55.300 0.005 0.000 1.085 76 M CB -0.710 31.892 32.600 0.005 0.000 1.305 76 M HN 0.253 nan 8.290 nan 0.000 0.409 77 I N -0.796 119.776 120.570 0.003 0.000 2.286 77 I HA -0.299 3.871 4.170 0.001 0.000 0.245 77 I C 2.588 178.699 176.117 -0.010 0.000 1.104 77 I CA 0.850 62.156 61.300 0.009 0.000 1.397 77 I CB -0.401 37.602 38.000 0.005 0.000 1.072 77 I HN 0.329 nan 8.210 nan 0.000 0.417 78 Q N 0.698 120.478 119.800 -0.033 0.000 2.014 78 Q HA -0.211 4.129 4.340 0.001 0.000 0.207 78 Q C 2.421 178.354 176.000 -0.111 0.000 0.993 78 Q CA 1.842 57.607 55.803 -0.063 0.000 0.850 78 Q CB -0.728 27.969 28.738 -0.067 0.000 0.916 78 Q HN 0.491 nan 8.270 nan 0.000 0.417 79 L N -0.038 121.103 121.223 -0.136 0.000 1.997 79 L HA -0.272 4.068 4.340 0.001 0.000 0.216 79 L C 2.530 179.261 176.870 -0.232 0.000 1.074 79 L CA 1.266 55.946 54.840 -0.267 0.000 0.763 79 L CB -0.553 41.398 42.059 -0.180 0.000 0.890 79 L HN 0.205 nan 8.230 nan 0.000 0.434 80 I N -0.549 120.013 120.570 -0.014 0.000 2.163 80 I HA -0.343 3.827 4.170 0.001 0.000 0.243 80 I C 2.717 178.873 176.117 0.065 0.000 1.085 80 I CA 1.475 62.837 61.300 0.103 0.000 1.347 80 I CB -0.281 37.790 38.000 0.119 0.000 1.044 80 I HN 0.201 nan 8.210 nan 0.000 0.408 81 K N 0.556 120.961 120.400 0.009 0.000 2.032 81 K HA -0.230 4.091 4.320 0.001 0.000 0.209 81 K C 2.012 178.601 176.600 -0.018 0.000 1.048 81 K CA 1.649 57.939 56.287 0.005 0.000 0.927 81 K CB -0.041 32.453 32.500 -0.010 0.000 0.712 81 K HN 0.360 nan 8.250 nan 0.000 0.441 82 E N 0.099 120.236 120.200 -0.104 0.000 2.023 82 E HA -0.221 4.129 4.350 0.001 0.000 0.196 82 E C 2.115 178.684 176.600 -0.052 0.000 1.003 82 E CA 1.470 57.781 56.400 -0.149 0.000 0.809 82 E CB -0.627 28.880 29.700 -0.322 0.000 0.755 82 E HN 0.389 nan 8.360 nan 0.000 0.449 83 F N 1.529 121.453 119.950 -0.044 0.000 2.120 83 F HA -0.254 4.273 4.527 0.000 0.000 0.300 83 F C 2.436 178.213 175.800 -0.039 0.000 1.095 83 F CA 1.036 59.003 58.000 -0.055 0.000 1.249 83 F CB -0.203 38.756 39.000 -0.070 0.000 0.995 83 F HN 0.060 nan 8.300 nan 0.000 0.480 84 D N 0.303 120.807 120.400 0.173 0.000 2.092 84 D HA -0.190 4.450 4.640 0.001 0.000 0.193 84 D C 2.052 178.392 176.300 0.066 0.000 0.994 84 D CA 1.388 55.446 54.000 0.097 0.000 0.828 84 D CB -0.177 40.671 40.800 0.080 0.000 0.963 84 D HN 0.150 nan 8.370 nan 0.000 0.450 85 A N -0.333 122.520 122.820 0.054 0.000 2.248 85 A HA -0.095 4.226 4.320 0.001 0.000 0.210 85 A C 1.891 179.497 177.584 0.037 0.000 1.174 85 A CA 0.855 52.914 52.037 0.037 0.000 0.750 85 A CB -0.409 18.605 19.000 0.024 0.000 0.780 85 A HN 0.386 nan 8.150 nan 0.000 0.478 86 Q N -1.084 118.750 119.800 0.055 0.000 2.247 86 Q HA 0.302 4.642 4.340 0.001 0.000 0.211 86 Q C 0.795 176.817 176.000 0.036 0.000 0.861 86 Q CA 0.589 56.423 55.803 0.052 0.000 0.949 86 Q CB 0.149 28.939 28.738 0.087 0.000 1.115 86 Q HN 0.832 nan 8.270 nan 0.000 0.507 87 G N 0.725 109.543 108.800 0.029 0.000 2.171 87 G HA2 -0.213 3.747 3.960 0.001 0.000 0.238 87 G HA3 -0.213 3.747 3.960 0.001 0.000 0.238 87 G C -0.240 174.648 174.900 -0.020 0.000 1.039 87 G CA 0.320 45.423 45.100 0.004 0.000 0.759 87 G HN 0.516 nan 8.290 nan 0.000 0.501 88 V N -2.644 117.254 119.914 -0.026 0.000 3.007 88 V HA 0.999 5.119 4.120 0.001 0.000 0.311 88 V C 0.001 176.027 176.094 -0.113 0.000 1.120 88 V CA -0.316 61.917 62.300 -0.111 0.000 0.980 88 V CB 1.947 33.621 31.823 -0.249 0.000 1.033 88 V HN 1.548 nan 8.190 nan 0.000 0.429 89 S N 2.140 117.743 115.700 -0.161 0.000 2.569 89 S HA 0.860 5.330 4.470 0.001 0.000 0.280 89 S C -0.958 173.523 174.600 -0.198 0.000 1.111 89 S CA -0.777 57.347 58.200 -0.126 0.000 0.887 89 S CB 1.802 64.955 63.200 -0.079 0.000 1.095 89 S HN 0.771 nan 8.310 nan 0.000 0.476 90 I N 1.522 121.977 120.570 -0.192 0.000 2.498 90 I HA 0.581 4.751 4.170 0.001 0.000 0.301 90 I C 0.362 176.274 176.117 -0.342 0.000 0.984 90 I CA -0.671 60.432 61.300 -0.329 0.000 1.204 90 I CB 1.584 39.338 38.000 -0.411 0.000 1.362 90 I HN 0.600 nan 8.210 nan 0.000 0.471 91 R N 5.071 125.323 120.500 -0.414 0.000 2.483 91 R HA 0.445 4.785 4.340 0.001 0.000 0.303 91 R C -1.853 174.267 176.300 -0.300 0.000 0.987 91 R CA -0.591 55.358 56.100 -0.253 0.000 0.881 91 R CB 1.000 31.229 30.300 -0.118 0.000 1.177 91 R HN 0.390 nan 8.270 nan 0.000 0.451 92 F N 5.501 125.454 119.950 0.006 0.000 2.404 92 F HA 0.294 4.821 4.527 0.000 0.000 0.358 92 F C 1.521 177.330 175.800 0.014 0.000 1.120 92 F CA -0.580 57.428 58.000 0.012 0.000 1.144 92 F CB 0.946 39.952 39.000 0.010 0.000 1.133 92 F HN 0.409 nan 8.300 nan 0.000 0.495 93 I N 1.309 121.974 120.570 0.158 0.000 2.087 93 I HA -0.205 3.965 4.170 0.001 0.000 0.231 93 I C 1.681 177.854 176.117 0.094 0.000 1.058 93 I CA 1.007 62.365 61.300 0.097 0.000 1.328 93 I CB -0.285 37.755 38.000 0.067 0.000 1.079 93 I HN 0.454 nan 8.210 nan 0.000 0.397 94 D N 1.263 121.717 120.400 0.089 0.000 2.149 94 D HA -0.215 4.425 4.640 0.001 0.000 0.194 94 D C 1.794 178.130 176.300 0.060 0.000 1.001 94 D CA 1.481 55.520 54.000 0.065 0.000 0.849 94 D CB -0.488 40.347 40.800 0.059 0.000 0.939 94 D HN 0.360 nan 8.370 nan 0.000 0.449 95 D N -0.441 120.008 120.400 0.081 0.000 2.224 95 D HA -0.005 4.636 4.640 0.001 0.000 0.205 95 D C 1.277 177.614 176.300 0.061 0.000 0.965 95 D CA 1.257 55.288 54.000 0.051 0.000 0.852 95 D CB -0.026 40.780 40.800 0.010 0.000 0.947 95 D HN 0.297 nan 8.370 nan 0.000 0.494 96 G N 1.689 110.544 108.800 0.092 0.000 2.333 96 G HA2 -0.231 3.729 3.960 0.001 0.000 0.296 96 G HA3 -0.231 3.729 3.960 0.001 0.000 0.296 96 G C 0.221 175.167 174.900 0.077 0.000 1.059 96 G CA 0.776 45.921 45.100 0.074 0.000 1.050 96 G HN 0.485 nan 8.290 nan 0.000 0.508 97 I N -3.217 117.427 120.570 0.124 0.000 3.004 97 I HA 0.889 5.060 4.170 0.001 0.000 0.305 97 I C -0.200 176.031 176.117 0.191 0.000 1.312 97 I CA -0.862 60.513 61.300 0.125 0.000 0.992 97 I CB 2.237 40.298 38.000 0.102 0.000 1.282 97 I HN 0.553 nan 8.210 nan 0.000 0.449 98 S N -0.200 115.582 115.700 0.136 0.000 2.549 98 S HA 0.447 4.917 4.470 0.001 0.000 0.280 98 S C 0.185 174.842 174.600 0.096 0.000 1.109 98 S CA 0.019 58.282 58.200 0.104 0.000 0.905 98 S CB 1.651 64.868 63.200 0.028 0.000 1.081 98 S HN 0.909 nan 8.310 nan 0.000 0.477 99 T N -1.791 112.812 114.554 0.082 0.000 3.380 99 T HA 0.117 4.467 4.350 0.001 0.000 0.250 99 T C 0.690 175.399 174.700 0.015 0.000 1.082 99 T CA 0.413 62.558 62.100 0.076 0.000 0.968 99 T CB -0.491 68.436 68.868 0.098 0.000 1.027 99 T HN 0.571 nan 8.240 nan 0.000 0.575 100 D N 2.474 122.869 120.400 -0.009 0.000 2.117 100 D HA -0.053 4.588 4.640 0.001 0.000 0.197 100 D C 1.203 177.446 176.300 -0.095 0.000 0.987 100 D CA 1.110 55.081 54.000 -0.047 0.000 0.829 100 D CB 0.095 40.873 40.800 -0.037 0.000 0.961 100 D HN 0.666 nan 8.370 nan 0.000 0.460 101 S N -2.452 113.197 115.700 -0.084 0.000 2.745 101 S HA 0.344 4.814 4.470 0.001 0.000 0.306 101 S C 0.821 175.364 174.600 -0.095 0.000 1.137 101 S CA -0.810 57.294 58.200 -0.160 0.000 0.900 101 S CB 0.371 63.525 63.200 -0.077 0.000 1.176 101 S HN 0.148 nan 8.310 nan 0.000 0.520 102 Y N -0.231 120.080 120.300 0.019 0.000 2.153 102 Y HA -0.011 4.539 4.550 0.000 0.000 0.289 102 Y C 2.309 178.220 175.900 0.018 0.000 1.127 102 Y CA 0.888 58.999 58.100 0.018 0.000 1.131 102 Y CB -0.392 38.075 38.460 0.013 0.000 0.995 102 Y HN 0.463 nan 8.280 nan 0.000 0.505 103 I N 0.258 120.937 120.570 0.182 0.000 2.208 103 I HA -0.273 3.897 4.170 0.001 0.000 0.245 103 I C 2.640 178.806 176.117 0.081 0.000 1.097 103 I CA 1.672 63.034 61.300 0.104 0.000 1.363 103 I CB -1.003 37.041 38.000 0.074 0.000 1.051 103 I HN 0.266 nan 8.210 nan 0.000 0.413 104 G N 0.478 109.322 108.800 0.073 0.000 2.599 104 G HA2 -0.330 3.630 3.960 0.001 0.000 0.219 104 G HA3 -0.330 3.630 3.960 0.001 0.000 0.219 104 G C 1.758 176.707 174.900 0.081 0.000 1.193 104 G CA 1.214 46.354 45.100 0.067 0.000 0.778 104 G HN 0.336 nan 8.290 nan 0.000 0.589 105 K N -0.454 120.003 120.400 0.094 0.000 2.002 105 K HA -0.024 4.297 4.320 0.001 0.000 0.209 105 K C 2.548 179.188 176.600 0.068 0.000 1.048 105 K CA 1.340 57.684 56.287 0.095 0.000 0.930 105 K CB -0.338 32.229 32.500 0.112 0.000 0.714 105 K HN 0.349 nan 8.250 nan 0.000 0.438 106 M N 1.264 120.904 119.600 0.067 0.000 2.226 106 M HA -0.265 4.215 4.480 0.001 0.000 0.257 106 M C 2.060 178.373 176.300 0.021 0.000 1.070 106 M CA 2.006 57.330 55.300 0.040 0.000 1.087 106 M CB -0.305 32.319 32.600 0.041 0.000 1.278 106 M HN -0.006 nan 8.290 nan 0.000 0.426 107 V N 0.102 120.030 119.914 0.023 0.000 2.278 107 V HA -0.310 3.811 4.120 0.001 0.000 0.251 107 V C 2.452 178.532 176.094 -0.024 0.000 1.062 107 V CA 2.055 64.356 62.300 0.003 0.000 1.038 107 V CB -1.215 30.614 31.823 0.010 0.000 0.646 107 V HN 0.484 nan 8.190 nan 0.000 0.447 108 V N 0.003 119.905 119.914 -0.021 0.000 2.220 108 V HA -0.360 3.760 4.120 0.001 0.000 0.250 108 V C 2.611 178.667 176.094 -0.064 0.000 1.056 108 V CA 2.920 65.175 62.300 -0.075 0.000 1.016 108 V CB -1.224 30.590 31.823 -0.016 0.000 0.639 108 V HN 0.640 nan 8.190 nan 0.000 0.446 109 T N 0.136 114.678 114.554 -0.020 0.000 2.653 109 T HA -0.244 4.106 4.350 0.001 0.000 0.268 109 T C 1.741 176.425 174.700 -0.027 0.000 1.035 109 T CA 2.260 64.349 62.100 -0.017 0.000 1.154 109 T CB -0.400 68.469 68.868 0.000 0.000 0.862 109 T HN 0.351 nan 8.240 nan 0.000 0.441 110 I N 0.510 121.066 120.570 -0.024 0.000 2.142 110 I HA -0.160 4.011 4.170 0.001 0.000 0.240 110 I C 2.412 178.507 176.117 -0.036 0.000 1.078 110 I CA 1.231 62.516 61.300 -0.024 0.000 1.343 110 I CB -0.419 37.571 38.000 -0.018 0.000 1.046 110 I HN 0.201 nan 8.210 nan 0.000 0.405 111 L N 0.403 121.595 121.223 -0.052 0.000 2.013 111 L HA -0.271 4.069 4.340 0.001 0.000 0.212 111 L C 2.859 179.687 176.870 -0.069 0.000 1.073 111 L CA 2.200 57.000 54.840 -0.067 0.000 0.753 111 L CB -0.955 41.046 42.059 -0.098 0.000 0.890 111 L HN 0.437 nan 8.230 nan 0.000 0.432 112 S N 0.018 115.670 115.700 -0.080 0.000 2.368 112 S HA -0.179 4.291 4.470 0.001 0.000 0.225 112 S C 2.179 176.752 174.600 -0.044 0.000 1.030 112 S CA 0.934 59.093 58.200 -0.068 0.000 0.999 112 S CB -0.572 62.586 63.200 -0.069 0.000 0.844 112 S HN 0.392 nan 8.310 nan 0.000 0.459 113 A N 1.589 124.388 122.820 -0.036 0.000 1.908 113 A HA 0.017 4.337 4.320 0.001 0.000 0.218 113 A C 2.427 179.997 177.584 -0.024 0.000 1.181 113 A CA 1.785 53.806 52.037 -0.026 0.000 0.627 113 A CB -1.157 17.830 19.000 -0.021 0.000 0.818 113 A HN 0.458 nan 8.150 nan 0.000 0.445 114 V N -0.355 119.543 119.914 -0.027 0.000 2.427 114 V HA -0.203 3.917 4.120 0.001 0.000 0.248 114 V C 3.002 179.082 176.094 -0.023 0.000 1.051 114 V CA 1.828 64.114 62.300 -0.023 0.000 1.048 114 V CB -1.138 30.670 31.823 -0.024 0.000 0.666 114 V HN 0.621 nan 8.190 nan 0.000 0.456 115 A N -0.800 122.003 122.820 -0.030 0.000 1.898 115 A HA -0.274 4.046 4.320 0.001 0.000 0.216 115 A C 2.223 179.795 177.584 -0.021 0.000 1.181 115 A CA 1.917 53.938 52.037 -0.028 0.000 0.620 115 A CB -0.520 18.456 19.000 -0.038 0.000 0.819 115 A HN 0.552 nan 8.150 nan 0.000 0.442 116 Q N -0.556 119.231 119.800 -0.022 0.000 2.096 116 Q HA -0.150 4.190 4.340 0.001 0.000 0.204 116 Q C 2.201 178.193 176.000 -0.013 0.000 0.982 116 Q CA 1.755 57.548 55.803 -0.017 0.000 0.850 116 Q CB -0.358 28.369 28.738 -0.017 0.000 0.901 116 Q HN 0.642 nan 8.270 nan 0.000 0.422 117 A N 0.432 123.244 122.820 -0.013 0.000 1.858 117 A HA -0.233 4.087 4.320 0.001 0.000 0.216 117 A C 1.872 179.451 177.584 -0.009 0.000 1.190 117 A CA 1.772 53.802 52.037 -0.011 0.000 0.617 117 A CB -0.700 18.294 19.000 -0.011 0.000 0.827 117 A HN 0.399 nan 8.150 nan 0.000 0.443 118 E N -0.660 119.534 120.200 -0.010 0.000 2.171 118 E HA -0.174 4.176 4.350 0.001 0.000 0.197 118 E C 2.211 178.807 176.600 -0.006 0.000 0.997 118 E CA 1.010 57.406 56.400 -0.008 0.000 0.810 118 E CB -0.170 29.524 29.700 -0.009 0.000 0.738 118 E HN 0.441 nan 8.360 nan 0.000 0.467 119 R N 0.190 120.685 120.500 -0.008 0.000 2.075 119 R HA -0.091 4.249 4.340 0.001 0.000 0.232 119 R C 1.760 178.056 176.300 -0.005 0.000 1.126 119 R CA 1.448 57.544 56.100 -0.006 0.000 0.963 119 R CB -0.028 30.267 30.300 -0.008 0.000 0.858 119 R HN 0.286 nan 8.270 nan 0.000 0.435 120 Q N -0.642 119.154 119.800 -0.006 0.000 2.435 120 Q HA -0.008 4.332 4.340 0.001 0.000 0.207 120 Q C 1.986 177.983 176.000 -0.004 0.000 0.956 120 Q CA 0.537 56.336 55.803 -0.006 0.000 0.917 120 Q CB 0.131 28.865 28.738 -0.007 0.000 0.997 120 Q HN 0.110 nan 8.270 nan 0.000 0.497 121 R N 0.690 121.188 120.500 -0.004 0.000 2.090 121 R HA -0.003 4.337 4.340 0.001 0.000 0.219 121 R C 1.750 178.050 176.300 -0.001 0.000 1.100 121 R CA 0.725 56.824 56.100 -0.002 0.000 0.991 121 R CB 0.151 30.449 30.300 -0.002 0.000 0.893 121 R HN 0.235 nan 8.270 nan 0.000 0.443 122 I N 1.558 122.127 120.570 -0.001 0.000 2.361 122 I HA -0.247 3.923 4.170 0.001 0.000 0.251 122 I C 2.402 178.519 176.117 0.001 0.000 1.133 122 I CA 0.834 62.135 61.300 0.001 0.000 1.413 122 I CB -0.844 37.157 38.000 0.001 0.000 1.073 122 I HN 0.203 nan 8.210 nan 0.000 0.424 123 L N 0.317 121.539 121.223 -0.001 0.000 2.109 123 L HA -0.173 4.167 4.340 0.001 0.000 0.207 123 L C 2.647 179.515 176.870 -0.003 0.000 1.086 123 L CA 1.276 56.114 54.840 -0.003 0.000 0.760 123 L CB -0.279 41.776 42.059 -0.006 0.000 0.910 123 L HN 0.232 nan 8.230 nan 0.000 0.437 124 Q N -0.667 119.132 119.800 -0.002 0.000 2.311 124 Q HA -0.221 4.119 4.340 0.001 0.000 0.203 124 Q C 2.173 178.175 176.000 0.003 0.000 0.954 124 Q CA 0.832 56.635 55.803 -0.001 0.000 0.885 124 Q CB 0.232 28.969 28.738 -0.001 0.000 0.963 124 Q HN 0.334 nan 8.270 nan 0.000 0.471 125 R N -0.298 120.205 120.500 0.005 0.000 2.055 125 R HA -0.022 4.318 4.340 0.001 0.000 0.226 125 R C 2.098 178.405 176.300 0.013 0.000 1.135 125 R CA 2.184 58.289 56.100 0.009 0.000 0.959 125 R CB -0.689 29.616 30.300 0.008 0.000 0.854 125 R HN 0.122 nan 8.270 nan 0.000 0.431 126 T N 1.174 115.734 114.554 0.011 0.000 2.699 126 T HA -0.161 4.189 4.350 0.001 0.000 0.268 126 T C 1.568 176.276 174.700 0.013 0.000 1.036 126 T CA 1.658 63.767 62.100 0.014 0.000 1.147 126 T CB -0.391 68.481 68.868 0.006 0.000 0.862 126 T HN 0.328 nan 8.240 nan 0.000 0.446 127 N N 0.424 119.127 118.700 0.004 0.000 2.270 127 N HA -0.063 4.677 4.740 0.001 0.000 0.181 127 N C 1.832 177.348 175.510 0.010 0.000 1.016 127 N CA 0.939 53.989 53.050 -0.001 0.000 0.870 127 N CB 0.054 38.537 38.487 -0.007 0.000 0.979 127 N HN 0.566 nan 8.380 nan 0.000 0.431 128 E N -0.411 119.798 120.200 0.015 0.000 2.158 128 E HA -0.006 4.344 4.350 0.001 0.000 0.191 128 E C 1.956 178.577 176.600 0.034 0.000 0.982 128 E CA 0.567 56.980 56.400 0.021 0.000 0.823 128 E CB -0.151 29.559 29.700 0.016 0.000 0.766 128 E HN 0.307 nan 8.360 nan 0.000 0.468 129 G N 2.276 111.098 108.800 0.038 0.000 2.446 129 G HA2 -0.342 3.618 3.960 0.001 0.000 0.217 129 G HA3 -0.342 3.618 3.960 0.001 0.000 0.217 129 G C 1.598 176.551 174.900 0.089 0.000 1.168 129 G CA 1.273 46.405 45.100 0.053 0.000 0.771 129 G HN 0.239 nan 8.290 nan 0.000 0.551 130 R N -0.113 120.451 120.500 0.107 0.000 2.066 130 R HA 0.056 4.397 4.340 0.001 0.000 0.232 130 R C 2.471 178.882 176.300 0.184 0.000 1.131 130 R CA 1.413 57.633 56.100 0.200 0.000 0.955 130 R CB -0.896 29.456 30.300 0.086 0.000 0.851 130 R HN 0.399 nan 8.270 nan 0.000 0.432 131 Q N 1.414 121.273 119.800 0.097 0.000 2.029 131 Q HA -0.259 4.081 4.340 0.001 0.000 0.209 131 Q C 1.931 177.976 176.000 0.075 0.000 0.999 131 Q CA 2.511 58.359 55.803 0.076 0.000 0.857 131 Q CB -0.086 28.677 28.738 0.042 0.000 0.926 131 Q HN 0.721 nan 8.270 nan 0.000 0.415 132 E N -1.334 118.902 120.200 0.059 0.000 2.516 132 E HA -0.002 4.349 4.350 0.001 0.000 0.199 132 E C 0.633 177.256 176.600 0.039 0.000 1.069 132 E CA 0.646 57.071 56.400 0.041 0.000 0.876 132 E CB 0.227 29.945 29.700 0.029 0.000 0.843 132 E HN 0.308 nan 8.360 nan 0.000 0.530 133 A N 0.602 123.459 122.820 0.061 0.000 2.564 133 A HA 0.358 4.678 4.320 0.001 0.000 0.279 133 A C 1.248 178.831 177.584 -0.002 0.000 1.232 133 A CA -0.475 51.575 52.037 0.022 0.000 0.950 133 A CB 0.002 19.014 19.000 0.021 0.000 1.138 133 A HN 0.241 nan 8.150 nan 0.000 0.526 134 M N -0.557 119.081 119.600 0.064 0.000 2.419 134 M HA 0.199 4.679 4.480 0.001 0.000 0.252 134 M C 1.578 177.891 176.300 0.022 0.000 1.143 134 M CA 0.481 55.816 55.300 0.059 0.000 0.985 134 M CB 0.494 33.185 32.600 0.152 0.000 1.489 134 M HN 0.494 nan 8.290 nan 0.000 0.484 135 A N 0.504 123.328 122.820 0.008 0.000 2.085 135 A HA 0.057 4.377 4.320 0.001 0.000 0.208 135 A C 1.966 179.542 177.584 -0.013 0.000 1.191 135 A CA 0.356 52.394 52.037 0.002 0.000 0.799 135 A CB 0.281 19.286 19.000 0.007 0.000 0.877 135 A HN 0.223 nan 8.150 nan 0.000 0.473 136 K N -0.231 120.153 120.400 -0.027 0.000 2.564 136 K HA 0.271 4.591 4.320 0.001 0.000 0.204 136 K C 1.838 178.407 176.600 -0.051 0.000 1.073 136 K CA 0.747 57.013 56.287 -0.035 0.000 1.137 136 K CB -1.305 31.173 32.500 -0.036 0.000 1.490 136 K HN 0.120 nan 8.250 nan 0.000 0.466 137 G N 1.966 110.720 108.800 -0.077 0.000 2.586 137 G HA2 0.175 4.135 3.960 0.001 0.000 0.199 137 G HA3 0.175 4.135 3.960 0.001 0.000 0.199 137 G C 0.080 174.894 174.900 -0.143 0.000 1.614 137 G CA 0.127 45.164 45.100 -0.105 0.000 0.921 137 G HN 0.153 nan 8.290 nan 0.000 0.428 138 V N 0.209 119.963 119.914 -0.265 0.000 2.713 138 V HA 0.421 4.541 4.120 0.001 0.000 0.307 138 V C -0.011 175.826 176.094 -0.428 0.000 1.052 138 V CA -0.765 61.338 62.300 -0.328 0.000 0.967 138 V CB 1.874 33.454 31.823 -0.406 0.000 1.019 138 V HN 0.274 nan 8.190 nan 0.000 0.459 139 V N 3.978 123.718 119.914 -0.289 0.000 2.408 139 V HA 0.325 4.445 4.120 0.001 0.000 0.267 139 V C -0.143 175.842 176.094 -0.180 0.000 1.047 139 V CA -0.065 62.121 62.300 -0.190 0.000 0.937 139 V CB -0.237 31.537 31.823 -0.081 0.000 0.999 139 V HN 0.575 nan 8.190 nan 0.000 0.472 140 F N 2.681 122.631 119.950 0.000 0.000 2.370 140 F HA 0.756 5.283 4.527 0.000 0.000 0.319 140 F C 1.106 176.906 175.800 -0.000 0.000 1.129 140 F CA 0.678 58.678 58.000 0.000 0.000 1.109 140 F CB 1.596 40.596 39.000 0.000 0.000 1.262 140 F HN 0.828 nan 8.300 nan 0.000 0.534 141 G N 1.399 110.348 108.800 0.249 0.000 2.663 141 G HA2 -0.167 3.793 3.960 0.001 0.000 0.686 141 G HA3 -0.167 3.793 3.960 0.001 0.000 0.686 141 G C -1.074 173.876 174.900 0.084 0.000 1.288 141 G CA -1.066 44.105 45.100 0.119 0.000 0.836 141 G HN 0.853 nan 8.290 nan 0.000 0.584 142 R N 0.540 121.071 120.500 0.052 0.000 2.623 142 R HA 0.265 4.605 4.340 0.001 0.000 0.271 142 R C 0.488 176.806 176.300 0.031 0.000 1.043 142 R CA 0.081 56.203 56.100 0.037 0.000 1.083 142 R CB 0.215 30.529 30.300 0.024 0.000 0.974 142 R HN 0.500 nan 8.270 nan 0.000 0.436 143 K N 3.898 124.312 120.400 0.024 0.000 2.368 143 K HA 0.050 4.370 4.320 0.001 0.000 0.282 143 K C 0.009 176.615 176.600 0.011 0.000 1.035 143 K CA 0.062 56.359 56.287 0.016 0.000 0.973 143 K CB 0.650 33.157 32.500 0.013 0.000 0.957 143 K HN 0.491 nan 8.250 nan 0.000 0.474 144 R N 2.451 122.956 120.500 0.009 0.000 2.585 144 R HA -0.085 4.256 4.340 0.001 0.000 0.275 144 R C 0.842 177.143 176.300 0.002 0.000 1.018 144 R CA 0.763 56.866 56.100 0.004 0.000 1.072 144 R CB 0.402 30.703 30.300 0.002 0.000 0.953 144 R HN 0.582 nan 8.270 nan 0.000 0.419 145 K N 1.799 122.199 120.400 -0.000 0.000 2.424 145 K HA 0.207 4.528 4.320 0.001 0.000 0.198 145 K C 0.354 176.951 176.600 -0.004 0.000 1.190 145 K CA 0.067 56.353 56.287 -0.002 0.000 0.935 145 K CB 0.532 33.031 32.500 -0.001 0.000 1.087 145 K HN 0.425 nan 8.250 nan 0.000 0.524 146 I N 2.607 123.172 120.570 -0.007 0.000 2.529 146 I HA -0.044 4.126 4.170 0.001 0.000 0.284 146 I C 0.123 176.234 176.117 -0.009 0.000 1.082 146 I CA -0.227 61.067 61.300 -0.010 0.000 1.406 146 I CB 0.520 38.511 38.000 -0.016 0.000 1.405 146 I HN 0.019 nan 8.210 nan 0.000 0.548 147 D N 6.048 126.443 120.400 -0.008 0.000 2.398 147 D HA 0.026 4.666 4.640 0.001 0.000 0.250 147 D C 1.230 177.527 176.300 -0.005 0.000 1.287 147 D CA 0.297 54.294 54.000 -0.004 0.000 0.992 147 D CB 0.385 41.184 40.800 -0.002 0.000 1.071 147 D HN 0.341 nan 8.370 nan 0.000 0.514 148 R N 1.817 122.314 120.500 -0.006 0.000 2.189 148 R HA -0.065 4.275 4.340 0.001 0.000 0.218 148 R C 0.546 176.847 176.300 0.002 0.000 1.074 148 R CA 0.629 56.724 56.100 -0.008 0.000 0.991 148 R CB 0.241 30.534 30.300 -0.011 0.000 0.883 148 R HN 0.318 nan 8.270 nan 0.000 0.457 149 D N -0.059 120.345 120.400 0.007 0.000 2.352 149 D HA 0.040 4.680 4.640 0.001 0.000 0.232 149 D C 0.805 177.118 176.300 0.022 0.000 1.055 149 D CA 0.307 54.317 54.000 0.016 0.000 0.891 149 D CB 0.585 41.393 40.800 0.014 0.000 0.897 149 D HN 0.242 nan 8.370 nan 0.000 0.529 150 A N -0.751 122.081 122.820 0.019 0.000 2.419 150 A HA 0.160 4.480 4.320 0.001 0.000 0.233 150 A C 1.889 179.494 177.584 0.035 0.000 1.217 150 A CA -0.039 52.014 52.037 0.025 0.000 0.944 150 A CB 0.482 19.492 19.000 0.016 0.000 1.025 150 A HN 0.112 nan 8.150 nan 0.000 0.524 151 V N 0.111 120.041 119.914 0.026 0.000 2.341 151 V HA -0.068 4.052 4.120 0.001 0.000 0.240 151 V C 2.376 178.518 176.094 0.079 0.000 1.035 151 V CA 1.369 63.684 62.300 0.025 0.000 1.033 151 V CB -1.051 30.753 31.823 -0.032 0.000 0.678 151 V HN 0.493 nan 8.190 nan 0.000 0.464 152 L N 0.605 121.871 121.223 0.071 0.000 2.042 152 L HA -0.174 4.166 4.340 0.001 0.000 0.210 152 L C 2.494 179.455 176.870 0.152 0.000 1.076 152 L CA 1.688 56.609 54.840 0.136 0.000 0.749 152 L CB -0.822 41.293 42.059 0.092 0.000 0.893 152 L HN 0.393 nan 8.230 nan 0.000 0.432 153 N N -0.158 118.599 118.700 0.096 0.000 2.443 153 N HA -0.169 4.571 4.740 0.001 0.000 0.184 153 N C 1.709 177.269 175.510 0.082 0.000 1.037 153 N CA 1.215 54.310 53.050 0.075 0.000 0.896 153 N CB 0.140 38.658 38.487 0.051 0.000 0.959 153 N HN 0.389 nan 8.380 nan 0.000 0.442 154 M N -2.135 117.534 119.600 0.116 0.000 2.653 154 M HA 0.023 4.503 4.480 0.001 0.000 0.259 154 M C 1.498 177.896 176.300 0.164 0.000 1.244 154 M CA 0.109 55.482 55.300 0.122 0.000 1.163 154 M CB 0.142 32.819 32.600 0.129 0.000 1.309 154 M HN 0.079 nan 8.290 nan 0.000 0.509 155 W N 1.338 122.636 121.300 -0.003 0.000 2.494 155 W HA -0.033 4.627 4.660 0.001 0.000 0.286 155 W C 1.797 178.312 176.519 -0.008 0.000 1.218 155 W CA 1.260 58.599 57.345 -0.011 0.000 1.313 155 W CB -0.003 29.446 29.460 -0.018 0.000 1.105 155 W HN 0.179 nan 8.180 nan 0.000 0.561 156 Q N -0.354 119.492 119.800 0.077 0.000 2.436 156 Q HA -0.183 4.158 4.340 0.001 0.000 0.209 156 Q C 1.681 177.621 176.000 -0.100 0.000 0.965 156 Q CA 0.824 56.588 55.803 -0.066 0.000 0.910 156 Q CB -0.183 28.574 28.738 0.032 0.000 0.980 156 Q HN 0.374 nan 8.270 nan 0.000 0.491 157 Q N -0.695 119.068 119.800 -0.062 0.000 2.329 157 Q HA 0.029 4.370 4.340 0.001 0.000 0.208 157 Q C 0.555 176.490 176.000 -0.109 0.000 0.934 157 Q CA 0.405 56.170 55.803 -0.063 0.000 0.951 157 Q CB 0.147 28.873 28.738 -0.020 0.000 1.017 157 Q HN 0.513 nan 8.270 nan 0.000 0.490 158 G N 0.177 108.867 108.800 -0.183 0.000 2.225 158 G HA2 -0.286 3.675 3.960 0.001 0.000 0.254 158 G HA3 -0.286 3.675 3.960 0.001 0.000 0.254 158 G C 0.105 174.885 174.900 -0.201 0.000 0.988 158 G CA 0.105 45.082 45.100 -0.205 0.000 0.625 158 G HN 0.332 nan 8.290 nan 0.000 0.527 159 L N 0.952 122.080 121.223 -0.158 0.000 2.473 159 L HA 0.540 4.881 4.340 0.001 0.000 0.268 159 L C 1.350 178.206 176.870 -0.023 0.000 1.215 159 L CA 0.359 55.132 54.840 -0.111 0.000 0.823 159 L CB 0.637 42.663 42.059 -0.055 0.000 1.099 159 L HN 0.267 nan 8.230 nan 0.000 0.483 160 G N -0.333 108.491 108.800 0.041 0.000 2.420 160 G HA2 0.486 4.446 3.960 0.001 0.000 0.331 160 G HA3 0.486 4.446 3.960 0.001 0.000 0.331 160 G C 0.548 175.554 174.900 0.177 0.000 1.168 160 G CA 0.025 45.208 45.100 0.139 0.000 0.936 160 G HN 0.821 nan 8.290 nan 0.000 0.479 161 A N 1.311 124.215 122.820 0.139 0.000 1.986 161 A HA -0.073 4.247 4.320 0.001 0.000 0.220 161 A C 2.590 180.150 177.584 -0.039 0.000 1.171 161 A CA 2.569 54.554 52.037 -0.087 0.000 0.640 161 A CB -0.557 18.117 19.000 -0.543 0.000 0.811 161 A HN 0.597 nan 8.150 nan 0.000 0.451 162 S N -1.850 113.881 115.700 0.051 0.000 2.368 162 S HA -0.145 4.325 4.470 0.001 0.000 0.224 162 S C 1.870 176.510 174.600 0.066 0.000 1.029 162 S CA 1.450 59.684 58.200 0.056 0.000 0.988 162 S CB -0.455 62.791 63.200 0.078 0.000 0.838 162 S HN 0.883 nan 8.310 nan 0.000 0.462 163 H N 1.229 120.307 119.070 0.013 0.000 2.289 163 H HA -0.055 4.502 4.556 0.001 0.000 0.296 163 H C 1.838 177.168 175.328 0.004 0.000 1.091 163 H CA 2.214 58.269 56.048 0.012 0.000 1.274 163 H CB -0.360 29.414 29.762 0.021 0.000 1.364 163 H HN 0.371 nan 8.280 nan 0.000 0.490 164 I N 0.071 120.693 120.570 0.087 0.000 2.286 164 I HA -0.267 3.903 4.170 0.001 0.000 0.248 164 I C 2.692 178.771 176.117 -0.062 0.000 1.115 164 I CA 1.422 62.730 61.300 0.014 0.000 1.392 164 I CB -0.403 37.628 38.000 0.052 0.000 1.065 164 I HN 0.464 nan 8.210 nan 0.000 0.418 165 S N 0.528 116.192 115.700 -0.061 0.000 2.406 165 S HA -0.130 4.340 4.470 0.001 0.000 0.228 165 S C 1.995 176.557 174.600 -0.063 0.000 1.020 165 S CA 0.778 58.942 58.200 -0.060 0.000 0.965 165 S CB -0.097 63.077 63.200 -0.044 0.000 0.798 165 S HN 0.335 nan 8.310 nan 0.000 0.488 166 K N 0.591 120.941 120.400 -0.083 0.000 2.031 166 K HA 0.049 4.369 4.320 0.001 0.000 0.205 166 K C 2.364 178.892 176.600 -0.119 0.000 1.049 166 K CA 1.689 57.922 56.287 -0.090 0.000 0.939 166 K CB -0.521 31.925 32.500 -0.089 0.000 0.717 166 K HN 0.385 nan 8.250 nan 0.000 0.438 167 T N 1.646 116.081 114.554 -0.197 0.000 2.545 167 T HA -0.106 4.244 4.350 0.001 0.000 0.261 167 T C 0.914 175.555 174.700 -0.099 0.000 1.097 167 T CA 1.083 63.070 62.100 -0.187 0.000 1.189 167 T CB -0.137 68.559 68.868 -0.287 0.000 0.863 167 T HN 0.111 nan 8.240 nan 0.000 0.405 168 M N 2.493 122.044 119.600 -0.081 0.000 2.239 168 M HA 0.083 4.563 4.480 0.001 0.000 0.348 168 M C 0.711 176.981 176.300 -0.049 0.000 1.239 168 M CA 0.186 55.456 55.300 -0.050 0.000 1.114 168 M CB 0.049 32.626 32.600 -0.038 0.000 1.641 168 M HN 0.217 nan 8.290 nan 0.000 0.453 169 N N 4.909 123.587 118.700 -0.036 0.000 3.254 169 N HA 0.215 4.956 4.740 0.001 0.000 0.308 169 N C -0.904 174.590 175.510 -0.027 0.000 1.281 169 N CA -0.232 52.799 53.050 -0.031 0.000 1.212 169 N CB 0.017 38.490 38.487 -0.024 0.000 1.478 169 N HN 0.563 nan 8.380 nan 0.000 0.548 170 I N -2.412 118.139 120.570 -0.031 0.000 3.436 170 I HA 0.747 4.917 4.170 0.001 0.000 0.296 170 I C -0.447 175.655 176.117 -0.025 0.000 1.143 170 I CA -1.320 59.964 61.300 -0.027 0.000 1.009 170 I CB 1.617 39.597 38.000 -0.032 0.000 1.301 170 I HN -0.114 nan 8.210 nan 0.000 0.503 171 A N 1.419 124.228 122.820 -0.019 0.000 2.301 171 A HA 0.442 4.763 4.320 0.001 0.000 0.312 171 A C 1.128 178.706 177.584 -0.010 0.000 1.182 171 A CA -0.790 51.242 52.037 -0.008 0.000 0.826 171 A CB 0.687 19.689 19.000 0.002 0.000 1.134 171 A HN 0.893 nan 8.150 nan 0.000 0.501 172 R N 1.803 122.306 120.500 0.005 0.000 2.159 172 R HA -0.121 4.220 4.340 0.001 0.000 0.237 172 R C 1.779 178.136 176.300 0.094 0.000 1.131 172 R CA 1.797 57.904 56.100 0.011 0.000 0.982 172 R CB -0.568 29.772 30.300 0.067 0.000 0.868 172 R HN 0.564 nan 8.270 nan 0.000 0.453 173 S N 0.344 116.100 115.700 0.094 0.000 2.372 173 S HA -0.192 4.278 4.470 0.001 0.000 0.227 173 S C 1.641 176.291 174.600 0.085 0.000 1.044 173 S CA 2.158 60.419 58.200 0.101 0.000 1.050 173 S CB -0.365 62.863 63.200 0.048 0.000 0.901 173 S HN 0.612 nan 8.310 nan 0.000 0.447 174 T N 1.197 115.763 114.554 0.022 0.000 2.894 174 T HA 0.062 4.413 4.350 0.001 0.000 0.258 174 T C 1.869 176.531 174.700 -0.064 0.000 1.043 174 T CA 1.008 63.100 62.100 -0.014 0.000 1.141 174 T CB -0.456 68.398 68.868 -0.023 0.000 0.873 174 T HN 0.243 nan 8.240 nan 0.000 0.449 175 V N 1.011 120.849 119.914 -0.126 0.000 2.233 175 V HA -0.290 3.830 4.120 0.001 0.000 0.252 175 V C 2.127 178.024 176.094 -0.329 0.000 1.063 175 V CA 1.913 64.056 62.300 -0.263 0.000 1.032 175 V CB -0.861 30.734 31.823 -0.380 0.000 0.645 175 V HN 0.560 nan 8.190 nan 0.000 0.446 176 Y N 0.023 120.214 120.300 -0.183 0.000 2.224 176 Y HA -0.220 4.330 4.550 0.000 0.000 0.289 176 Y C 2.586 178.370 175.900 -0.194 0.000 1.146 176 Y CA 1.960 59.923 58.100 -0.228 0.000 1.182 176 Y CB -0.315 38.060 38.460 -0.141 0.000 0.983 176 Y HN 0.149 nan 8.280 nan 0.000 0.524 177 K N 0.391 120.803 120.400 0.021 0.000 2.057 177 K HA -0.139 4.181 4.320 0.001 0.000 0.206 177 K C 1.947 178.517 176.600 -0.051 0.000 1.050 177 K CA 1.354 57.634 56.287 -0.011 0.000 0.935 177 K CB -0.306 32.194 32.500 0.000 0.000 0.715 177 K HN 0.175 nan 8.250 nan 0.000 0.439 178 V N 1.756 121.622 119.914 -0.079 0.000 2.332 178 V HA -0.277 3.843 4.120 0.001 0.000 0.248 178 V C 2.318 178.346 176.094 -0.111 0.000 1.055 178 V CA 1.742 63.991 62.300 -0.085 0.000 1.038 178 V CB -0.316 31.452 31.823 -0.091 0.000 0.651 178 V HN 0.285 nan 8.190 nan 0.000 0.450 179 I N 0.132 120.583 120.570 -0.197 0.000 2.133 179 I HA -0.188 3.982 4.170 0.001 0.000 0.238 179 I C 2.134 178.162 176.117 -0.148 0.000 1.074 179 I CA 1.490 62.633 61.300 -0.261 0.000 1.342 179 I CB -0.489 37.135 38.000 -0.627 0.000 1.053 179 I HN 0.264 nan 8.210 nan 0.000 0.404 180 N N 0.610 119.239 118.700 -0.119 0.000 2.609 180 N HA -0.150 4.590 4.740 0.001 0.000 0.190 180 N C 0.975 176.467 175.510 -0.030 0.000 1.157 180 N CA 0.795 53.812 53.050 -0.055 0.000 0.918 180 N CB -0.103 38.363 38.487 -0.034 0.000 0.978 180 N HN 0.440 nan 8.380 nan 0.000 0.448 181 E N -0.264 119.915 120.200 -0.035 0.000 2.789 181 E HA 0.110 4.460 4.350 0.001 0.000 0.208 181 E C -0.694 175.897 176.600 -0.014 0.000 0.988 181 E CA -0.111 56.277 56.400 -0.019 0.000 1.092 181 E CB 0.164 29.853 29.700 -0.017 0.000 1.066 181 E HN 0.124 nan 8.360 nan 0.000 0.465 182 S N -0.539 115.153 115.700 -0.014 0.000 2.569 182 S HA 0.381 4.852 4.470 0.001 0.000 0.215 182 S C -0.415 174.193 174.600 0.014 0.000 1.096 182 S CA -0.887 57.312 58.200 -0.002 0.000 1.183 182 S CB 0.023 63.218 63.200 -0.007 0.000 1.324 182 S HN 0.050 nan 8.310 nan 0.000 0.421 183 N N 0.000 118.710 118.700 0.017 0.000 1.763 183 N HA 0.000 4.740 4.740 0.001 0.000 0.220 183 N CA 0.000 53.067 53.050 0.028 0.000 0.885 183 N CB 0.000 38.506 38.487 0.032 0.000 1.341 183 N HN 0.000 nan 8.380 nan 0.000 0.667