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 3o2d_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGPE VVKPGASVKM ScKASGYTFT SYVIHWVRQK PGQGLDWIGY DATA SEQUENCE IPYNDGTDYD EKFKGKATLT SDTSTSTAYM ELRSEDTAVY YcAREKDNYF DATA SEQUENCE AYWGQGTLVT VSSASTKGPS VFPLAPCSRS TSESTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TKTYTcNVDH DATA SEQUENCE KPSNTKVDKR VES 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.966 176.000 -0.056 0.000 1.003 1 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2 V N 1.997 121.805 119.914 -0.177 0.000 2.614 2 V HA 0.508 4.634 4.120 0.009 0.000 0.291 2 V C -0.621 175.382 176.094 -0.151 0.000 1.049 2 V CA 0.576 62.740 62.300 -0.226 0.000 1.038 2 V CB 0.981 32.400 31.823 -0.675 0.000 0.980 2 V HN 0.770 nan 8.190 nan 0.000 0.481 3 Q N 5.373 125.159 119.800 -0.024 0.000 2.359 3 Q HA 0.602 4.947 4.340 0.009 0.000 0.274 3 Q C -1.533 174.498 176.000 0.052 0.000 1.074 3 Q CA -0.736 55.078 55.803 0.018 0.000 0.810 3 Q CB 2.820 31.570 28.738 0.019 0.000 1.342 3 Q HN 0.801 nan 8.270 nan 0.000 0.427 4 L N 2.433 123.693 121.223 0.061 0.000 2.342 4 L HA 0.416 4.761 4.340 0.009 0.000 0.276 4 L C -0.742 176.152 176.870 0.039 0.000 0.997 4 L CA -0.721 54.148 54.840 0.048 0.000 0.838 4 L CB 1.681 43.757 42.059 0.029 0.000 1.224 4 L HN 0.490 nan 8.230 nan 0.000 0.416 5 Q N 3.406 123.216 119.800 0.015 0.000 2.372 5 Q HA 0.345 4.691 4.340 0.009 0.000 0.259 5 Q C -1.040 174.965 176.000 0.009 0.000 0.993 5 Q CA -0.225 55.587 55.803 0.016 0.000 0.854 5 Q CB 1.416 30.155 28.738 0.001 0.000 1.231 5 Q HN 0.496 nan 8.270 nan 0.000 0.462 6 Q N 1.471 121.290 119.800 0.032 0.000 2.214 6 Q HA 0.482 4.828 4.340 0.009 0.000 0.251 6 Q C -0.250 175.774 176.000 0.040 0.000 0.936 6 Q CA -0.674 55.157 55.803 0.047 0.000 0.894 6 Q CB 1.482 30.267 28.738 0.080 0.000 1.252 6 Q HN 0.879 nan 8.270 nan 0.000 0.448 7 S N 0.105 115.834 115.700 0.048 0.000 2.589 7 S HA 0.322 4.798 4.470 0.009 0.000 0.265 7 S C 0.535 175.151 174.600 0.027 0.000 1.342 7 S CA -0.573 57.647 58.200 0.034 0.000 1.005 7 S CB 0.475 63.701 63.200 0.044 0.000 0.909 7 S HN 0.705 nan 8.310 nan 0.000 0.555 8 G N 0.683 109.488 108.800 0.008 0.000 2.634 8 G HA2 0.483 4.449 3.960 0.009 0.000 0.255 8 G HA3 0.483 4.449 3.960 0.009 0.000 0.255 8 G C -2.468 172.424 174.900 -0.013 0.000 1.205 8 G CA -1.483 43.611 45.100 -0.011 0.000 0.884 8 G HN 0.654 nan 8.290 nan 0.000 0.549 9 P HA 0.169 nan 4.420 nan 0.000 0.269 9 P C -0.639 176.637 177.300 -0.040 0.000 1.215 9 P CA 0.289 63.367 63.100 -0.035 0.000 0.780 9 P CB 1.160 32.820 31.700 -0.068 0.000 0.898 10 E N 0.061 120.249 120.200 -0.021 0.000 2.356 10 E HA 0.394 4.750 4.350 0.009 0.000 0.275 10 E C -0.963 175.636 176.600 -0.001 0.000 0.904 10 E CA -1.098 55.294 56.400 -0.013 0.000 0.757 10 E CB 2.284 31.983 29.700 -0.002 0.000 1.232 10 E HN 0.112 nan 8.360 nan 0.000 0.442 11 V N 1.554 121.476 119.914 0.014 0.000 2.617 11 V HA 0.557 4.683 4.120 0.009 0.000 0.298 11 V C -0.155 175.977 176.094 0.064 0.000 1.048 11 V CA -0.663 61.669 62.300 0.054 0.000 0.964 11 V CB 1.536 33.429 31.823 0.115 0.000 1.004 11 V HN 0.403 nan 8.190 nan 0.000 0.466 12 V N 2.893 122.854 119.914 0.079 0.000 3.012 12 V HA 0.396 4.522 4.120 0.009 0.000 0.307 12 V C -0.360 175.779 176.094 0.075 0.000 1.166 12 V CA -1.107 61.228 62.300 0.059 0.000 0.974 12 V CB 2.489 34.332 31.823 0.033 0.000 1.040 12 V HN 0.882 nan 8.190 nan 0.000 0.428 13 K N 3.624 124.058 120.400 0.058 0.000 2.218 13 K HA 0.403 4.728 4.320 0.009 0.000 0.276 13 K C -2.598 174.029 176.600 0.045 0.000 1.022 13 K CA -1.542 54.779 56.287 0.056 0.000 0.946 13 K CB 0.773 33.297 32.500 0.041 0.000 1.000 13 K HN 0.344 nan 8.250 nan 0.000 0.468 14 P HA -0.097 nan 4.420 nan 0.000 0.261 14 P C 0.601 177.915 177.300 0.024 0.000 1.183 14 P CA 1.015 64.138 63.100 0.039 0.000 0.761 14 P CB 0.438 32.160 31.700 0.037 0.000 0.785 15 G N 1.879 110.689 108.800 0.018 0.000 2.258 15 G HA2 -0.188 3.777 3.960 0.009 0.000 0.233 15 G HA3 -0.188 3.777 3.960 0.009 0.000 0.233 15 G C 0.547 175.447 174.900 -0.000 0.000 1.006 15 G CA 0.128 45.232 45.100 0.007 0.000 0.620 15 G HN 0.827 nan 8.290 nan 0.000 0.511 16 A N -0.175 122.647 122.820 0.003 0.000 2.388 16 A HA 0.875 5.201 4.320 0.009 0.000 0.280 16 A C 0.643 178.216 177.584 -0.018 0.000 1.377 16 A CA 0.903 52.936 52.037 -0.007 0.000 0.863 16 A CB 0.599 19.599 19.000 -0.000 0.000 1.416 16 A HN 1.096 nan 8.150 nan 0.000 0.517 17 S N -2.095 113.588 115.700 -0.028 0.000 2.536 17 S HA 0.597 5.072 4.470 0.009 0.000 0.298 17 S C -1.109 173.459 174.600 -0.052 0.000 1.083 17 S CA -0.430 57.741 58.200 -0.049 0.000 0.995 17 S CB 1.635 64.801 63.200 -0.056 0.000 1.058 17 S HN 1.002 nan 8.310 nan 0.000 0.488 18 V N 2.408 122.274 119.914 -0.080 0.000 2.823 18 V HA 0.703 4.829 4.120 0.009 0.000 0.312 18 V C -1.204 174.825 176.094 -0.108 0.000 1.072 18 V CA -0.671 61.580 62.300 -0.082 0.000 0.937 18 V CB 1.972 33.740 31.823 -0.091 0.000 1.013 18 V HN 0.841 nan 8.190 nan 0.000 0.430 19 K N 6.735 127.091 120.400 -0.073 0.000 2.426 19 K HA 0.722 5.048 4.320 0.009 0.000 0.254 19 K C -0.743 175.855 176.600 -0.003 0.000 0.936 19 K CA -0.673 55.580 56.287 -0.058 0.000 0.801 19 K CB 1.577 34.054 32.500 -0.038 0.000 1.139 19 K HN 0.853 nan 8.250 nan 0.000 0.424 20 M N 0.736 120.327 119.600 -0.015 0.000 2.716 20 M HA 0.595 5.080 4.480 0.009 0.000 0.307 20 M C -0.859 175.509 176.300 0.113 0.000 1.223 20 M CA -0.667 54.660 55.300 0.046 0.000 0.871 20 M CB 2.050 34.661 32.600 0.018 0.000 1.739 20 M HN 0.513 nan 8.290 nan 0.000 0.475 21 S N 0.558 116.323 115.700 0.108 0.000 2.599 21 S HA 0.784 5.260 4.470 0.009 0.000 0.294 21 S C -1.142 173.512 174.600 0.090 0.000 1.094 21 S CA -0.746 57.429 58.200 -0.041 0.000 0.931 21 S CB 1.903 64.963 63.200 -0.234 0.000 1.093 21 S HN 1.058 nan 8.310 nan 0.000 0.488 22 c N 2.776 121.381 118.600 0.008 0.000 2.478 22 c HA 0.602 5.177 4.570 0.009 0.000 0.334 22 c C -0.672 173.373 174.090 -0.074 0.000 1.106 22 c CA -0.536 55.784 56.329 -0.016 0.000 1.363 22 c CB 0.009 42.444 42.510 -0.124 0.000 1.941 22 c HN 0.991 nan 8.230 nan 0.000 0.436 23 K N 4.300 124.653 120.400 -0.078 0.000 2.234 23 K HA 0.660 4.986 4.320 0.009 0.000 0.277 23 K C -0.034 176.530 176.600 -0.061 0.000 1.038 23 K CA 0.065 56.286 56.287 -0.110 0.000 0.888 23 K CB 1.402 33.839 32.500 -0.105 0.000 1.091 23 K HN 0.875 nan 8.250 nan 0.000 0.467 24 A N 2.649 125.425 122.820 -0.073 0.000 2.312 24 A HA 0.627 4.952 4.320 0.009 0.000 0.328 24 A C -0.599 176.920 177.584 -0.109 0.000 1.158 24 A CA -0.465 51.583 52.037 0.018 0.000 0.821 24 A CB 0.880 20.026 19.000 0.242 0.000 1.170 24 A HN 0.801 nan 8.150 nan 0.000 0.490 25 S N -0.382 115.287 115.700 -0.051 0.000 2.625 25 S HA 0.732 5.208 4.470 0.009 0.000 0.271 25 S C 0.427 175.025 174.600 -0.004 0.000 1.161 25 S CA 0.106 58.247 58.200 -0.099 0.000 0.820 25 S CB 0.989 64.148 63.200 -0.069 0.000 1.137 25 S HN 2.599 nan 8.310 nan 0.000 0.470 26 G N -0.195 108.595 108.800 -0.018 0.000 2.179 26 G HA2 -0.132 3.833 3.960 0.009 0.000 0.260 26 G HA3 -0.132 3.833 3.960 0.009 0.000 0.260 26 G C -0.259 174.726 174.900 0.142 0.000 0.977 26 G CA 1.061 46.189 45.100 0.045 0.000 0.641 26 G HN 2.098 nan 8.290 nan 0.000 0.533 27 Y N -2.502 117.802 120.300 0.007 0.000 2.725 27 Y HA 0.691 5.246 4.550 0.009 0.000 0.333 27 Y C -0.048 175.922 175.900 0.116 0.000 1.242 27 Y CA -0.832 57.306 58.100 0.063 0.000 1.059 27 Y CB 0.314 38.814 38.460 0.066 0.000 1.306 27 Y HN 0.152 nan 8.280 nan 0.000 0.454 28 T N 3.527 118.204 114.554 0.206 0.000 2.743 28 T HA 0.067 4.423 4.350 0.009 0.000 0.290 28 T C 0.573 175.326 174.700 0.089 0.000 0.908 28 T CA -0.106 62.046 62.100 0.086 0.000 1.092 28 T CB -0.098 68.830 68.868 0.099 0.000 0.882 28 T HN 0.629 nan 8.240 nan 0.000 0.531 29 F N 4.023 123.822 119.950 -0.251 0.000 2.085 29 F HA -0.244 4.288 4.527 0.009 0.000 0.299 29 F C 2.496 178.338 175.800 0.070 0.000 1.096 29 F CA 2.288 60.176 58.000 -0.186 0.000 1.227 29 F CB -0.674 38.230 39.000 -0.160 0.000 0.983 29 F HN 0.609 nan 8.300 nan 0.000 0.482 30 T N -3.486 111.071 114.554 0.005 0.000 3.194 30 T HA 0.064 4.420 4.350 0.009 0.000 0.251 30 T C 1.792 176.418 174.700 -0.123 0.000 1.132 30 T CA 0.746 62.819 62.100 -0.046 0.000 1.028 30 T CB -0.266 68.702 68.868 0.167 0.000 0.976 30 T HN 0.174 nan 8.240 nan 0.000 0.535 31 S N 0.142 115.728 115.700 -0.190 0.000 2.478 31 S HA 0.255 4.731 4.470 0.009 0.000 0.222 31 S C -0.360 173.755 174.600 -0.808 0.000 1.008 31 S CA -0.027 57.848 58.200 -0.542 0.000 0.928 31 S CB -0.124 62.638 63.200 -0.730 0.000 0.781 31 S HN 0.700 nan 8.310 nan 0.000 0.518 32 Y N -0.142 120.110 120.300 -0.080 0.000 2.512 32 Y HA 0.492 5.049 4.550 0.012 0.000 0.348 32 Y C -0.178 175.611 175.900 -0.184 0.000 0.990 32 Y CA -1.217 56.794 58.100 -0.148 0.000 1.033 32 Y CB 1.006 39.361 38.460 -0.176 0.000 1.259 32 Y HN -0.293 nan 8.280 nan 0.000 0.461 33 V N 4.692 124.576 119.914 -0.050 0.000 2.637 33 V HA 0.081 4.206 4.120 0.009 0.000 0.296 33 V C 0.090 176.109 176.094 -0.126 0.000 1.046 33 V CA -0.158 62.054 62.300 -0.145 0.000 1.066 33 V CB 0.307 31.966 31.823 -0.272 0.000 0.968 33 V HN 0.450 nan 8.190 nan 0.000 0.483 34 I N 4.905 125.382 120.570 -0.156 0.000 2.336 34 I HA 0.420 4.595 4.170 0.009 0.000 0.292 34 I C 0.259 176.230 176.117 -0.244 0.000 0.991 34 I CA -0.234 60.952 61.300 -0.191 0.000 1.227 34 I CB 0.877 38.797 38.000 -0.135 0.000 1.366 34 I HN 0.626 nan 8.210 nan 0.000 0.466 35 H N 4.228 123.048 119.070 -0.417 0.000 2.567 35 H HA 0.389 4.951 4.556 0.010 0.000 0.345 35 H C -1.266 173.838 175.328 -0.374 0.000 1.169 35 H CA -0.354 55.540 56.048 -0.257 0.000 1.227 35 H CB 2.121 31.572 29.762 -0.518 0.000 1.607 35 H HN 0.473 nan 8.280 nan 0.000 0.534 36 W N 0.367 121.651 121.300 -0.026 0.000 2.864 36 W HA 0.513 5.178 4.660 0.008 0.000 0.343 36 W C -0.987 175.554 176.519 0.037 0.000 1.109 36 W CA -0.491 56.843 57.345 -0.018 0.000 1.192 36 W CB 1.508 30.930 29.460 -0.063 0.000 1.426 36 W HN 0.148 nan 8.180 nan 0.000 0.529 37 V N 2.191 122.345 119.914 0.400 0.000 2.851 37 V HA 0.493 4.619 4.120 0.009 0.000 0.307 37 V C -0.576 175.735 176.094 0.361 0.000 1.129 37 V CA -1.393 61.150 62.300 0.404 0.000 0.932 37 V CB 1.914 34.084 31.823 0.579 0.000 1.024 37 V HN 0.537 nan 8.190 nan 0.000 0.426 38 R N 2.838 123.462 120.500 0.207 0.000 2.407 38 R HA 0.654 5.000 4.340 0.009 0.000 0.303 38 R C -0.723 175.624 176.300 0.077 0.000 0.981 38 R CA -0.491 55.600 56.100 -0.015 0.000 0.905 38 R CB 1.453 31.752 30.300 -0.003 0.000 1.099 38 R HN 0.826 nan 8.270 nan 0.000 0.459 39 Q N 3.701 123.473 119.800 -0.046 0.000 2.397 39 Q HA 0.238 4.584 4.340 0.009 0.000 0.260 39 Q C -1.262 174.711 176.000 -0.045 0.000 1.002 39 Q CA -0.669 55.165 55.803 0.051 0.000 0.716 39 Q CB 1.268 30.123 28.738 0.196 0.000 1.258 39 Q HN 0.495 nan 8.270 nan 0.000 0.477 40 K N 3.540 123.935 120.400 -0.008 0.000 2.355 40 K HA 0.232 4.557 4.320 0.009 0.000 0.270 40 K C -2.396 174.218 176.600 0.023 0.000 1.003 40 K CA -1.462 54.825 56.287 0.001 0.000 0.957 40 K CB 0.205 32.728 32.500 0.039 0.000 0.939 40 K HN 0.384 nan 8.250 nan 0.000 0.482 41 P HA -0.076 nan 4.420 nan 0.000 0.262 41 P C 0.456 177.783 177.300 0.044 0.000 1.182 41 P CA 0.903 64.023 63.100 0.033 0.000 0.761 41 P CB 0.444 32.170 31.700 0.043 0.000 0.795 42 G N 1.136 109.962 108.800 0.043 0.000 2.180 42 G HA2 -0.241 3.725 3.960 0.009 0.000 0.263 42 G HA3 -0.241 3.725 3.960 0.009 0.000 0.263 42 G C 0.255 175.181 174.900 0.044 0.000 0.989 42 G CA 0.093 45.219 45.100 0.043 0.000 0.692 42 G HN 0.522 nan 8.290 nan 0.000 0.526 43 Q N -0.508 119.322 119.800 0.049 0.000 2.699 43 Q HA 0.685 5.031 4.340 0.009 0.000 0.240 43 Q C 1.001 177.039 176.000 0.064 0.000 1.033 43 Q CA -0.047 55.789 55.803 0.055 0.000 0.938 43 Q CB 0.549 29.323 28.738 0.061 0.000 1.312 43 Q HN 0.421 nan 8.270 nan 0.000 0.507 44 G N -0.225 108.618 108.800 0.073 0.000 2.535 44 G HA2 0.522 4.488 3.960 0.009 0.000 0.282 44 G HA3 0.522 4.488 3.960 0.009 0.000 0.282 44 G C -0.696 174.278 174.900 0.122 0.000 1.350 44 G CA -0.597 44.552 45.100 0.082 0.000 1.039 44 G HN 0.299 nan 8.290 nan 0.000 0.509 45 L N 0.876 122.185 121.223 0.144 0.000 2.264 45 L HA 0.320 4.666 4.340 0.009 0.000 0.289 45 L C -0.872 176.158 176.870 0.266 0.000 1.044 45 L CA -0.683 54.289 54.840 0.220 0.000 0.807 45 L CB 1.421 43.614 42.059 0.223 0.000 1.192 45 L HN 0.327 nan 8.230 nan 0.000 0.425 46 D N 2.838 123.429 120.400 0.320 0.000 2.381 46 D HA 0.103 4.748 4.640 0.009 0.000 0.235 46 D C -0.690 175.892 176.300 0.470 0.000 1.068 46 D CA -0.372 53.870 54.000 0.402 0.000 0.832 46 D CB 1.651 42.729 40.800 0.465 0.000 1.101 46 D HN 0.351 nan 8.370 nan 0.000 0.515 47 W N 3.687 125.177 121.300 0.317 0.000 2.253 47 W HA 0.186 4.851 4.660 0.008 0.000 0.322 47 W C 0.226 176.914 176.519 0.282 0.000 1.342 47 W CA -0.197 57.338 57.345 0.317 0.000 1.218 47 W CB 0.468 30.117 29.460 0.315 0.000 1.205 47 W HN 0.425 nan 8.180 nan 0.000 0.551 48 I N 4.544 124.808 120.570 -0.510 0.000 2.729 48 I HA 0.374 4.549 4.170 0.009 0.000 0.256 48 I C 1.413 176.931 176.117 -0.999 0.000 1.115 48 I CA 0.874 61.701 61.300 -0.788 0.000 1.446 48 I CB -0.350 37.210 38.000 -0.732 0.000 1.176 48 I HN 0.638 nan 8.210 nan 0.000 0.446 49 G N -0.262 107.726 108.800 -1.354 0.000 2.343 49 G HA2 0.292 4.257 3.960 0.009 0.000 0.289 49 G HA3 0.292 4.257 3.960 0.009 0.000 0.289 49 G C -2.011 172.668 174.900 -0.368 0.000 1.295 49 G CA -0.398 44.077 45.100 -1.042 0.000 0.869 49 G HN 0.112 nan 8.290 nan 0.000 0.522 50 Y N -1.818 118.306 120.300 -0.292 0.000 2.670 50 Y HA 0.881 5.436 4.550 0.008 0.000 0.334 50 Y C -0.352 175.414 175.900 -0.223 0.000 1.185 50 Y CA -1.196 56.745 58.100 -0.265 0.000 1.053 50 Y CB 1.109 39.204 38.460 -0.608 0.000 1.298 50 Y HN 0.956 nan 8.280 nan 0.000 0.459 51 I N -0.080 120.583 120.570 0.155 0.000 4.092 51 I HA 0.626 4.802 4.170 0.009 0.000 0.245 51 I C -2.359 173.805 176.117 0.079 0.000 1.044 51 I CA -2.396 58.968 61.300 0.106 0.000 1.433 51 I CB 2.704 40.769 38.000 0.107 0.000 1.312 51 I HN 0.559 nan 8.210 nan 0.000 0.417 52 P HA 0.132 nan 4.420 nan 0.000 0.422 52 P C 0.232 177.540 177.300 0.014 0.000 1.240 52 P CA -0.064 62.969 63.100 -0.111 0.000 1.578 52 P CB 0.585 31.932 31.700 -0.588 0.000 1.537 53 Y N 2.839 123.083 120.300 -0.093 0.000 2.145 53 Y HA -0.130 4.423 4.550 0.005 0.000 0.286 53 Y C 1.205 177.103 175.900 -0.004 0.000 1.145 53 Y CA 2.152 60.225 58.100 -0.046 0.000 1.148 53 Y CB -0.207 38.216 38.460 -0.061 0.000 0.981 53 Y HN -0.066 nan 8.280 nan 0.000 0.507 54 N N -2.145 116.520 118.700 -0.058 0.000 2.194 54 N HA 0.045 4.791 4.740 0.009 0.000 0.231 54 N C -0.536 174.959 175.510 -0.025 0.000 1.247 54 N CA 0.806 53.782 53.050 -0.123 0.000 0.884 54 N CB -0.105 38.327 38.487 -0.092 0.000 1.146 54 N HN 0.215 nan 8.380 nan 0.000 0.516 55 D N -0.337 120.072 120.400 0.015 0.000 3.012 55 D HA -0.122 4.524 4.640 0.009 0.000 0.222 55 D C 0.493 176.813 176.300 0.033 0.000 1.167 55 D CA 1.428 55.451 54.000 0.039 0.000 0.854 55 D CB -1.539 39.286 40.800 0.042 0.000 1.107 55 D HN 0.605 nan 8.370 nan 0.000 0.421 56 G N -0.553 108.270 108.800 0.039 0.000 2.554 56 G HA2 0.382 4.348 3.960 0.009 0.000 0.238 56 G HA3 0.382 4.348 3.960 0.009 0.000 0.238 56 G C 0.142 175.052 174.900 0.016 0.000 1.259 56 G CA 0.563 45.687 45.100 0.039 0.000 0.843 56 G HN 0.121 nan 8.290 nan 0.000 0.582 57 T N -0.023 114.498 114.554 -0.054 0.000 2.883 57 T HA 0.526 4.881 4.350 0.009 0.000 0.301 57 T C -1.502 172.932 174.700 -0.445 0.000 1.158 57 T CA -0.386 61.560 62.100 -0.257 0.000 1.007 57 T CB 2.246 70.973 68.868 -0.236 0.000 1.186 57 T HN 0.698 nan 8.240 nan 0.000 0.499 58 D N 0.104 119.947 120.400 -0.928 0.000 2.837 58 D HA 0.531 5.177 4.640 0.009 0.000 0.220 58 D C -1.878 173.778 176.300 -1.074 0.000 1.236 58 D CA -0.316 53.166 54.000 -0.863 0.000 0.838 58 D CB 1.176 41.474 40.800 -0.838 0.000 1.647 58 D HN 0.419 nan 8.370 nan 0.000 0.486 59 Y N 0.994 121.140 120.300 -0.258 0.000 2.462 59 Y HA 0.315 4.870 4.550 0.009 0.000 0.346 59 Y C 0.001 175.825 175.900 -0.127 0.000 0.976 59 Y CA -1.156 56.790 58.100 -0.258 0.000 1.044 59 Y CB 1.704 40.085 38.460 -0.131 0.000 1.230 59 Y HN 0.335 nan 8.280 nan 0.000 0.455 60 D N 1.417 121.770 120.400 -0.079 0.000 2.449 60 D HA -0.050 4.596 4.640 0.009 0.000 0.236 60 D C 1.245 177.691 176.300 0.242 0.000 1.149 60 D CA 0.398 54.543 54.000 0.242 0.000 0.878 60 D CB 0.965 41.985 40.800 0.368 0.000 1.198 60 D HN 0.711 nan 8.370 nan 0.000 0.446 61 E N 2.415 122.744 120.200 0.215 0.000 2.113 61 E HA -0.340 4.016 4.350 0.009 0.000 0.210 61 E C 1.433 178.064 176.600 0.051 0.000 1.040 61 E CA 1.912 58.386 56.400 0.123 0.000 0.847 61 E CB 0.079 29.844 29.700 0.110 0.000 0.755 61 E HN 0.455 nan 8.360 nan 0.000 0.459 62 K N -1.409 118.995 120.400 0.007 0.000 2.218 62 K HA -0.159 4.167 4.320 0.009 0.000 0.205 62 K C 1.188 177.544 176.600 -0.407 0.000 1.046 62 K CA 1.354 57.499 56.287 -0.236 0.000 0.933 62 K CB -0.126 32.139 32.500 -0.392 0.000 0.728 62 K HN 0.261 nan 8.250 nan 0.000 0.454 63 F N 0.133 120.092 119.950 0.015 0.000 2.706 63 F HA 0.173 4.705 4.527 0.009 0.000 0.313 63 F C 0.402 176.125 175.800 -0.129 0.000 1.096 63 F CA -0.574 57.405 58.000 -0.034 0.000 1.219 63 F CB 0.503 39.493 39.000 -0.018 0.000 1.051 63 F HN -0.298 nan 8.300 nan 0.000 0.568 64 K N 0.864 121.281 120.400 0.029 0.000 2.430 64 K HA 0.283 4.609 4.320 0.009 0.000 0.280 64 K C 1.219 177.732 176.600 -0.145 0.000 1.063 64 K CA 1.229 57.454 56.287 -0.103 0.000 1.071 64 K CB -0.064 32.429 32.500 -0.012 0.000 0.899 64 K HN 0.411 nan 8.250 nan 0.000 0.473 65 G N 3.546 112.193 108.800 -0.254 0.000 2.241 65 G HA2 -0.302 3.663 3.960 0.009 0.000 0.244 65 G HA3 -0.302 3.663 3.960 0.009 0.000 0.244 65 G C 0.863 175.672 174.900 -0.152 0.000 0.998 65 G CA 0.538 45.529 45.100 -0.182 0.000 0.621 65 G HN 0.625 nan 8.290 nan 0.000 0.519 66 K N 1.136 121.461 120.400 -0.125 0.000 2.242 66 K HA 0.696 5.022 4.320 0.009 0.000 0.200 66 K C 1.128 177.670 176.600 -0.096 0.000 1.050 66 K CA 1.714 57.969 56.287 -0.054 0.000 0.981 66 K CB 0.012 32.546 32.500 0.056 0.000 0.795 66 K HN 1.179 nan 8.250 nan 0.000 0.477 67 A N -0.416 122.290 122.820 -0.190 0.000 2.380 67 A HA 0.726 5.052 4.320 0.009 0.000 0.315 67 A C -1.091 176.283 177.584 -0.351 0.000 1.101 67 A CA -0.613 51.282 52.037 -0.237 0.000 0.771 67 A CB 1.627 20.520 19.000 -0.178 0.000 1.287 67 A HN 0.139 nan 8.150 nan 0.000 0.436 68 T N 1.784 116.209 114.554 -0.215 0.000 2.928 68 T HA 0.548 4.904 4.350 0.009 0.000 0.296 68 T C -0.849 173.820 174.700 -0.052 0.000 1.000 68 T CA -0.194 61.842 62.100 -0.106 0.000 0.989 68 T CB 0.690 69.489 68.868 -0.116 0.000 1.005 68 T HN 0.487 nan 8.240 nan 0.000 0.442 69 L N 3.449 124.724 121.223 0.086 0.000 2.334 69 L HA 0.829 5.174 4.340 0.009 0.000 0.276 69 L C 0.492 177.395 176.870 0.055 0.000 1.014 69 L CA -0.836 53.995 54.840 -0.016 0.000 0.815 69 L CB 1.935 43.968 42.059 -0.043 0.000 1.268 69 L HN 0.777 nan 8.230 nan 0.000 0.428 70 T N -1.366 113.251 114.554 0.105 0.000 2.841 70 T HA 0.781 5.137 4.350 0.009 0.000 0.296 70 T C -0.557 174.315 174.700 0.287 0.000 1.166 70 T CA -0.780 61.409 62.100 0.149 0.000 1.007 70 T CB 2.006 70.926 68.868 0.086 0.000 1.253 70 T HN 0.659 nan 8.240 nan 0.000 0.511 71 S N -0.272 115.602 115.700 0.289 0.000 2.579 71 S HA 0.661 5.137 4.470 0.009 0.000 0.272 71 S C -2.068 172.727 174.600 0.326 0.000 1.141 71 S CA -0.832 57.606 58.200 0.396 0.000 0.843 71 S CB 2.177 65.635 63.200 0.431 0.000 1.122 71 S HN 0.892 nan 8.310 nan 0.000 0.468 72 D N 0.907 121.493 120.400 0.311 0.000 2.462 72 D HA 0.402 5.048 4.640 0.009 0.000 0.245 72 D C 0.972 177.305 176.300 0.054 0.000 1.122 72 D CA -0.369 53.733 54.000 0.170 0.000 0.864 72 D CB 1.725 42.635 40.800 0.183 0.000 1.098 72 D HN 0.571 nan 8.370 nan 0.000 0.541 73 T N 1.243 115.872 114.554 0.124 0.000 2.746 73 T HA -0.171 4.184 4.350 0.009 0.000 0.267 73 T C 1.949 176.635 174.700 -0.023 0.000 1.039 73 T CA 1.819 64.003 62.100 0.139 0.000 1.142 73 T CB -0.083 68.879 68.868 0.157 0.000 0.866 73 T HN 0.520 nan 8.240 nan 0.000 0.444 74 S N 2.131 117.815 115.700 -0.026 0.000 2.368 74 S HA -0.138 4.338 4.470 0.009 0.000 0.225 74 S C 2.176 176.714 174.600 -0.104 0.000 1.030 74 S CA 1.614 59.786 58.200 -0.047 0.000 0.999 74 S CB -1.092 62.094 63.200 -0.023 0.000 0.844 74 S HN 0.673 nan 8.310 nan 0.000 0.459 75 T N -2.126 112.348 114.554 -0.133 0.000 3.107 75 T HA 0.324 4.680 4.350 0.009 0.000 0.249 75 T C 0.571 175.064 174.700 -0.345 0.000 1.096 75 T CA 0.434 62.431 62.100 -0.171 0.000 1.012 75 T CB -0.593 68.221 68.868 -0.092 0.000 0.977 75 T HN 0.324 nan 8.240 nan 0.000 0.527 76 S N 0.740 116.080 115.700 -0.600 0.000 3.706 76 S HA -0.122 4.353 4.470 0.009 0.000 0.363 76 S C 0.002 173.878 174.600 -1.206 0.000 0.999 76 S CA 0.779 58.216 58.200 -1.272 0.000 1.143 76 S CB -1.910 60.869 63.200 -0.702 0.000 0.902 76 S HN 0.843 nan 8.310 nan 0.000 0.476 77 T N 1.348 115.388 114.554 -0.858 0.000 2.881 77 T HA 0.699 5.055 4.350 0.009 0.000 0.290 77 T C -0.078 174.562 174.700 -0.100 0.000 1.000 77 T CA 0.120 61.987 62.100 -0.389 0.000 0.978 77 T CB 1.846 70.504 68.868 -0.350 0.000 0.997 77 T HN 0.540 nan 8.240 nan 0.000 0.443 78 A N 2.870 125.720 122.820 0.049 0.000 2.312 78 A HA 0.844 5.170 4.320 0.009 0.000 0.328 78 A C -1.484 176.141 177.584 0.070 0.000 1.158 78 A CA -0.550 51.643 52.037 0.261 0.000 0.821 78 A CB 0.561 19.849 19.000 0.480 0.000 1.170 78 A HN 0.804 nan 8.150 nan 0.000 0.490 79 Y N 0.174 120.628 120.300 0.258 0.000 2.446 79 Y HA 0.623 5.178 4.550 0.009 0.000 0.345 79 Y C 0.063 175.792 175.900 -0.285 0.000 0.984 79 Y CA -0.504 57.623 58.100 0.044 0.000 1.058 79 Y CB 2.342 40.795 38.460 -0.012 0.000 1.220 79 Y HN 0.722 nan 8.280 nan 0.000 0.455 80 M N 3.032 122.330 119.600 -0.504 0.000 2.321 80 M HA 0.433 4.918 4.480 0.009 0.000 0.315 80 M C -1.215 174.839 176.300 -0.409 0.000 1.052 80 M CA -0.322 54.516 55.300 -0.770 0.000 0.936 80 M CB 1.649 33.329 32.600 -1.534 0.000 1.639 80 M HN 0.844 nan 8.290 nan 0.000 0.433 81 E N 4.390 124.407 120.200 -0.305 0.000 2.249 81 E HA 0.855 5.211 4.350 0.009 0.000 0.263 81 E C -1.857 174.595 176.600 -0.247 0.000 0.950 81 E CA -0.689 55.576 56.400 -0.226 0.000 0.827 81 E CB 1.716 31.322 29.700 -0.156 0.000 1.220 81 E HN 0.799 nan 8.360 nan 0.000 0.411 82 L N 1.931 123.157 121.223 0.004 0.000 2.765 82 L HA 0.366 4.711 4.340 0.009 0.000 0.254 82 L C -0.830 176.063 176.870 0.038 0.000 0.939 82 L CA -0.853 54.003 54.840 0.026 0.000 0.949 82 L CB 1.697 43.772 42.059 0.026 0.000 1.521 82 L HN 0.677 nan 8.230 nan 0.000 0.434 83 R N 0.056 120.589 120.500 0.054 0.000 2.939 83 R HA 0.566 4.912 4.340 0.009 0.000 0.254 83 R C 0.488 176.832 176.300 0.074 0.000 1.123 83 R CA -0.261 55.871 56.100 0.054 0.000 1.020 83 R CB 1.527 31.851 30.300 0.041 0.000 1.206 83 R HN 0.531 nan 8.270 nan 0.000 0.491 84 S N 0.114 115.856 115.700 0.069 0.000 2.374 84 S HA -0.195 4.281 4.470 0.009 0.000 0.227 84 S C 1.027 175.682 174.600 0.092 0.000 1.037 84 S CA 2.150 60.399 58.200 0.083 0.000 1.024 84 S CB -0.292 62.950 63.200 0.069 0.000 0.861 84 S HN 0.684 nan 8.310 nan 0.000 0.456 85 E N 1.076 121.324 120.200 0.080 0.000 2.463 85 E HA -0.034 4.322 4.350 0.009 0.000 0.201 85 E C 1.159 177.826 176.600 0.111 0.000 1.045 85 E CA 0.845 57.295 56.400 0.083 0.000 0.872 85 E CB -0.146 29.592 29.700 0.063 0.000 0.797 85 E HN 0.549 nan 8.360 nan 0.000 0.538 86 D N 0.129 120.610 120.400 0.135 0.000 2.340 86 D HA -0.017 4.629 4.640 0.009 0.000 0.220 86 D C -0.049 176.393 176.300 0.237 0.000 1.039 86 D CA 0.361 54.484 54.000 0.207 0.000 0.866 86 D CB 0.025 40.949 40.800 0.205 0.000 0.913 86 D HN 0.029 nan 8.370 nan 0.000 0.523 87 T N 1.617 116.271 114.554 0.167 0.000 2.831 87 T HA 0.348 4.704 4.350 0.009 0.000 0.291 87 T C 0.229 174.985 174.700 0.093 0.000 0.981 87 T CA 0.202 62.391 62.100 0.149 0.000 1.174 87 T CB 0.557 69.499 68.868 0.123 0.000 0.929 87 T HN 0.162 nan 8.240 nan 0.000 0.532 88 A N 3.280 126.138 122.820 0.063 0.000 2.544 88 A HA 0.590 4.915 4.320 0.009 0.000 0.291 88 A C -0.991 176.479 177.584 -0.191 0.000 1.055 88 A CA -0.818 51.130 52.037 -0.147 0.000 0.651 88 A CB 0.866 19.604 19.000 -0.437 0.000 1.296 88 A HN 0.559 nan 8.150 nan 0.000 0.431 89 V N 1.141 120.898 119.914 -0.262 0.000 2.498 89 V HA 0.418 4.543 4.120 0.009 0.000 0.279 89 V C -1.027 174.779 176.094 -0.480 0.000 1.048 89 V CA 0.171 62.292 62.300 -0.297 0.000 0.967 89 V CB 0.469 32.092 31.823 -0.333 0.000 0.988 89 V HN 0.652 nan 8.190 nan 0.000 0.473 90 Y N 4.121 124.325 120.300 -0.161 0.000 2.335 90 Y HA 0.585 5.140 4.550 0.009 0.000 0.338 90 Y C -0.313 175.558 175.900 -0.050 0.000 0.977 90 Y CA -0.585 57.513 58.100 -0.002 0.000 1.114 90 Y CB 1.345 39.871 38.460 0.109 0.000 1.182 90 Y HN 0.526 nan 8.280 nan 0.000 0.463 91 Y N 1.872 122.391 120.300 0.364 0.000 2.420 91 Y HA 0.535 5.090 4.550 0.009 0.000 0.334 91 Y C 0.316 176.214 175.900 -0.002 0.000 1.094 91 Y CA -1.169 57.083 58.100 0.252 0.000 1.126 91 Y CB 1.248 39.963 38.460 0.424 0.000 1.217 91 Y HN 0.699 nan 8.280 nan 0.000 0.462 92 c N 0.782 119.233 118.600 -0.249 0.000 2.365 92 c HA 1.012 5.588 4.570 0.009 0.000 0.349 92 c C -0.089 173.672 174.090 -0.548 0.000 1.191 92 c CA -0.736 55.067 56.329 -0.877 0.000 2.114 92 c CB 0.258 41.899 42.510 -1.449 0.000 2.367 92 c HN 1.002 nan 8.230 nan 0.000 0.530 93 A N 2.492 124.861 122.820 -0.752 0.000 2.574 93 A HA 0.844 5.170 4.320 0.009 0.000 0.297 93 A C -0.933 176.227 177.584 -0.706 0.000 1.062 93 A CA -0.548 50.961 52.037 -0.879 0.000 0.686 93 A CB 1.392 19.396 19.000 -1.660 0.000 1.285 93 A HN 0.970 nan 8.150 nan 0.000 0.403 94 R N 1.373 121.587 120.500 -0.477 0.000 2.460 94 R HA 0.343 4.689 4.340 0.009 0.000 0.303 94 R C -0.569 175.570 176.300 -0.268 0.000 0.968 94 R CA -0.314 55.610 56.100 -0.293 0.000 0.889 94 R CB 1.051 31.239 30.300 -0.186 0.000 1.123 94 R HN 0.932 nan 8.270 nan 0.000 0.455 95 E N 2.042 122.139 120.200 -0.172 0.000 2.437 95 E HA -0.129 4.227 4.350 0.009 0.000 0.263 95 E C 0.677 177.178 176.600 -0.165 0.000 1.030 95 E CA 0.108 56.454 56.400 -0.090 0.000 0.934 95 E CB 0.993 30.696 29.700 0.005 0.000 0.943 95 E HN 0.357 nan 8.360 nan 0.000 0.444 96 K N 2.027 122.338 120.400 -0.149 0.000 2.002 96 K HA -0.140 4.186 4.320 0.009 0.000 0.209 96 K C 0.420 176.883 176.600 -0.228 0.000 1.048 96 K CA 1.773 57.943 56.287 -0.196 0.000 0.930 96 K CB 0.186 32.594 32.500 -0.154 0.000 0.714 96 K HN 0.451 nan 8.250 nan 0.000 0.438 97 D N -1.922 118.431 120.400 -0.079 0.000 2.837 97 D HA 0.233 4.879 4.640 0.009 0.000 0.294 97 D C -1.105 175.320 176.300 0.207 0.000 1.158 97 D CA -0.560 53.498 54.000 0.096 0.000 1.073 97 D CB 0.852 41.702 40.800 0.083 0.000 1.419 97 D HN 0.241 nan 8.370 nan 0.000 0.584 98 N N -1.524 117.286 118.700 0.185 0.000 2.653 98 N HA 0.270 5.015 4.740 0.009 0.000 0.294 98 N C -0.438 175.052 175.510 -0.033 0.000 1.305 98 N CA -0.486 52.532 53.050 -0.054 0.000 0.827 98 N CB 0.057 38.354 38.487 -0.316 0.000 1.415 98 N HN 0.577 nan 8.380 nan 0.000 0.546 99 Y N -2.374 117.912 120.300 -0.022 0.000 4.396 99 Y HA -0.245 4.309 4.550 0.007 0.000 0.216 99 Y C -0.614 175.276 175.900 -0.015 0.000 1.080 99 Y CA 0.685 58.770 58.100 -0.026 0.000 1.811 99 Y CB -1.991 36.450 38.460 -0.032 0.000 1.591 99 Y HN 0.406 nan 8.280 nan 0.000 0.626 100 F N -0.676 119.131 119.950 -0.237 0.000 2.307 100 F HA 0.544 5.077 4.527 0.009 0.000 0.369 100 F C 1.091 176.761 175.800 -0.218 0.000 1.076 100 F CA -0.460 57.341 58.000 -0.333 0.000 1.149 100 F CB 1.002 39.685 39.000 -0.528 0.000 1.410 100 F HN 0.068 nan 8.300 nan 0.000 0.481 101 A N 3.250 125.958 122.820 -0.187 0.000 2.021 101 A HA 0.072 4.398 4.320 0.009 0.000 0.216 101 A C -0.184 176.990 177.584 -0.683 0.000 1.163 101 A CA 0.912 52.661 52.037 -0.480 0.000 0.676 101 A CB -0.069 18.466 19.000 -0.774 0.000 0.818 101 A HN 0.635 nan 8.150 nan 0.000 0.453 102 Y N -2.966 117.294 120.300 -0.066 0.000 2.462 102 Y HA 0.540 5.096 4.550 0.009 0.000 0.346 102 Y C -0.919 174.919 175.900 -0.104 0.000 0.976 102 Y CA -1.084 57.012 58.100 -0.007 0.000 1.044 102 Y CB 1.295 39.691 38.460 -0.105 0.000 1.230 102 Y HN 0.240 nan 8.280 nan 0.000 0.455 103 W N 0.499 121.840 121.300 0.069 0.000 2.936 103 W HA 0.681 5.348 4.660 0.011 0.000 0.338 103 W C 0.270 176.816 176.519 0.046 0.000 1.121 103 W CA -1.168 56.182 57.345 0.008 0.000 1.209 103 W CB 1.641 31.066 29.460 -0.058 0.000 1.420 103 W HN 0.721 nan 8.180 nan 0.000 0.516 104 G N 1.186 110.151 108.800 0.275 0.000 2.653 104 G HA2 0.246 4.212 3.960 0.009 0.000 0.265 104 G HA3 0.246 4.212 3.960 0.009 0.000 0.265 104 G C 0.549 175.659 174.900 0.350 0.000 1.237 104 G CA -0.330 44.906 45.100 0.227 0.000 0.946 104 G HN 0.516 nan 8.290 nan 0.000 0.522 105 Q N -0.281 119.667 119.800 0.247 0.000 2.403 105 Q HA 0.275 4.621 4.340 0.009 0.000 0.203 105 Q C 0.782 176.929 176.000 0.245 0.000 0.932 105 Q CA 0.806 56.757 55.803 0.246 0.000 0.945 105 Q CB -0.198 28.619 28.738 0.132 0.000 1.045 105 Q HN 1.781 nan 8.270 nan 0.000 0.511 106 G N 0.430 109.335 108.800 0.174 0.000 2.705 106 G HA2 -0.157 3.809 3.960 0.009 0.000 0.686 106 G HA3 -0.157 3.809 3.960 0.009 0.000 0.686 106 G C -0.941 173.919 174.900 -0.066 0.000 1.285 106 G CA -0.232 44.759 45.100 -0.183 0.000 0.800 106 G HN 0.200 nan 8.290 nan 0.000 0.611 107 T N 1.820 116.348 114.554 -0.043 0.000 2.847 107 T HA 0.489 4.845 4.350 0.009 0.000 0.291 107 T C -0.112 174.620 174.700 0.052 0.000 0.998 107 T CA -0.428 61.697 62.100 0.041 0.000 0.967 107 T CB 1.425 70.365 68.868 0.120 0.000 0.954 107 T HN 1.061 nan 8.240 nan 0.000 0.441 108 L N 5.983 127.214 121.223 0.014 0.000 2.281 108 L HA 0.588 4.934 4.340 0.009 0.000 0.285 108 L C -0.784 176.123 176.870 0.062 0.000 1.074 108 L CA -0.087 54.766 54.840 0.021 0.000 0.817 108 L CB 0.460 42.503 42.059 -0.026 0.000 1.168 108 L HN 0.401 nan 8.230 nan 0.000 0.434 109 V N 4.719 124.719 119.914 0.144 0.000 2.384 109 V HA 0.511 4.637 4.120 0.009 0.000 0.287 109 V C 0.184 176.351 176.094 0.122 0.000 1.020 109 V CA -0.477 61.903 62.300 0.134 0.000 0.850 109 V CB 1.590 33.519 31.823 0.177 0.000 0.987 109 V HN 0.855 nan 8.190 nan 0.000 0.436 110 T N 4.327 118.922 114.554 0.069 0.000 2.823 110 T HA 0.550 4.906 4.350 0.009 0.000 0.279 110 T C -0.360 174.408 174.700 0.113 0.000 0.998 110 T CA -0.383 61.762 62.100 0.075 0.000 0.994 110 T CB 1.747 70.607 68.868 -0.013 0.000 0.960 110 T HN 0.329 nan 8.240 nan 0.000 0.448 111 V N 3.226 123.225 119.914 0.143 0.000 2.313 111 V HA 0.728 4.854 4.120 0.009 0.000 0.278 111 V C -0.034 176.162 176.094 0.170 0.000 1.017 111 V CA -0.342 62.039 62.300 0.135 0.000 0.823 111 V CB 0.984 32.876 31.823 0.113 0.000 1.010 111 V HN 0.936 nan 8.190 nan 0.000 0.443 112 S N 2.776 118.588 115.700 0.187 0.000 2.543 112 S HA 0.351 4.827 4.470 0.009 0.000 0.274 112 S C 0.665 175.351 174.600 0.142 0.000 1.149 112 S CA 0.151 58.472 58.200 0.201 0.000 0.866 112 S CB 2.150 65.593 63.200 0.406 0.000 1.111 112 S HN 0.902 nan 8.310 nan 0.000 0.457 113 S N 2.196 117.940 115.700 0.073 0.000 2.593 113 S HA 0.454 4.930 4.470 0.009 0.000 0.217 113 S C 0.780 175.394 174.600 0.023 0.000 0.966 113 S CA 0.228 58.454 58.200 0.044 0.000 0.914 113 S CB -0.202 63.009 63.200 0.018 0.000 0.776 113 S HN 1.146 nan 8.310 nan 0.000 0.523 114 A N 1.701 124.514 122.820 -0.011 0.000 2.371 114 A HA 0.628 4.954 4.320 0.009 0.000 0.257 114 A C 0.594 178.205 177.584 0.045 0.000 1.089 114 A CA -0.460 51.518 52.037 -0.098 0.000 0.794 114 A CB 0.151 18.878 19.000 -0.455 0.000 1.029 114 A HN 0.385 nan 8.150 nan 0.000 0.488 115 S N 0.861 116.583 115.700 0.036 0.000 2.558 115 S HA 0.132 4.607 4.470 0.009 0.000 0.287 115 S C 0.785 175.528 174.600 0.239 0.000 1.321 115 S CA 0.124 58.389 58.200 0.108 0.000 1.048 115 S CB 0.101 63.343 63.200 0.070 0.000 0.844 115 S HN 0.782 nan 8.310 nan 0.000 0.512 116 T N 3.250 117.965 114.554 0.269 0.000 2.926 116 T HA 0.262 4.618 4.350 0.009 0.000 0.307 116 T C 0.188 175.058 174.700 0.284 0.000 1.059 116 T CA 0.085 62.386 62.100 0.336 0.000 1.122 116 T CB 0.236 69.238 68.868 0.224 0.000 0.972 116 T HN 0.521 nan 8.240 nan 0.000 0.545 117 K N 1.048 121.650 120.400 0.337 0.000 2.535 117 K HA 0.518 4.844 4.320 0.009 0.000 0.251 117 K C -0.159 176.556 176.600 0.191 0.000 0.942 117 K CA -0.708 55.714 56.287 0.225 0.000 0.798 117 K CB 1.486 34.090 32.500 0.173 0.000 1.267 117 K HN 0.760 nan 8.250 nan 0.000 0.434 118 G N 3.739 112.626 108.800 0.145 0.000 2.503 118 G HA2 0.351 4.317 3.960 0.009 0.000 0.257 118 G HA3 0.351 4.317 3.960 0.009 0.000 0.257 118 G C -2.427 172.469 174.900 -0.006 0.000 1.214 118 G CA -1.038 44.104 45.100 0.070 0.000 0.839 118 G HN 0.430 nan 8.290 nan 0.000 0.559 119 P HA 0.218 nan 4.420 nan 0.000 0.277 119 P C -0.273 176.966 177.300 -0.102 0.000 1.240 119 P CA -0.357 62.728 63.100 -0.025 0.000 0.798 119 P CB 1.395 33.047 31.700 -0.080 0.000 0.979 120 S N 0.444 116.050 115.700 -0.155 0.000 2.562 120 S HA 0.341 4.816 4.470 0.009 0.000 0.275 120 S C 0.045 174.271 174.600 -0.623 0.000 1.281 120 S CA -0.547 57.402 58.200 -0.418 0.000 1.045 120 S CB 0.567 63.469 63.200 -0.497 0.000 0.962 120 S HN 0.219 nan 8.310 nan 0.000 0.503 121 V N 4.116 123.623 119.914 -0.678 0.000 2.409 121 V HA 0.502 4.627 4.120 0.009 0.000 0.291 121 V C -0.906 174.865 176.094 -0.538 0.000 1.020 121 V CA -0.504 61.499 62.300 -0.494 0.000 0.848 121 V CB 0.454 32.125 31.823 -0.254 0.000 0.990 121 V HN 0.780 nan 8.190 nan 0.000 0.430 122 F N 5.895 125.863 119.950 0.030 0.000 2.508 122 F HA 0.616 5.149 4.527 0.010 0.000 0.325 122 F C -2.105 173.726 175.800 0.051 0.000 1.090 122 F CA -2.627 55.396 58.000 0.037 0.000 0.945 122 F CB 2.487 41.511 39.000 0.040 0.000 1.156 122 F HN 0.297 nan 8.300 nan 0.000 0.463 123 P HA 0.219 nan 4.420 nan 0.000 0.278 123 P C -1.089 176.322 177.300 0.185 0.000 1.238 123 P CA -0.195 63.018 63.100 0.189 0.000 0.794 123 P CB 1.369 33.164 31.700 0.158 0.000 0.955 124 L N 2.102 123.436 121.223 0.185 0.000 2.295 124 L HA 0.650 4.996 4.340 0.009 0.000 0.281 124 L C 0.295 177.237 176.870 0.119 0.000 1.018 124 L CA -0.505 54.422 54.840 0.146 0.000 0.841 124 L CB 1.171 43.325 42.059 0.158 0.000 1.218 124 L HN 0.404 nan 8.230 nan 0.000 0.424 125 A N 4.940 127.812 122.820 0.087 0.000 2.414 125 A HA 0.888 5.213 4.320 0.009 0.000 0.306 125 A C -2.498 175.111 177.584 0.041 0.000 1.054 125 A CA -1.364 50.712 52.037 0.065 0.000 0.724 125 A CB 1.068 20.113 19.000 0.075 0.000 1.267 125 A HN 0.463 nan 8.150 nan 0.000 0.418 126 P HA 0.025 nan 4.420 nan 0.000 0.265 126 P C 1.127 178.439 177.300 0.020 0.000 1.187 126 P CA -0.205 62.905 63.100 0.018 0.000 0.766 126 P CB 0.412 32.117 31.700 0.010 0.000 0.820 127 C N 2.271 121.580 119.300 0.015 0.000 2.388 127 C HA -0.101 4.365 4.460 0.009 0.000 0.277 127 C C 1.324 176.323 174.990 0.014 0.000 1.210 127 C CA 1.844 60.870 59.018 0.013 0.000 1.743 127 C CB -1.056 26.689 27.740 0.008 0.000 2.047 127 C HN 0.816 nan 8.230 nan 0.000 0.458 128 S N -0.474 115.233 115.700 0.012 0.000 2.513 128 S HA 0.578 5.054 4.470 0.009 0.000 0.299 128 S C -0.389 174.219 174.600 0.014 0.000 1.087 128 S CA -0.784 57.424 58.200 0.014 0.000 1.012 128 S CB 1.223 64.430 63.200 0.012 0.000 1.044 128 S HN 0.640 nan 8.310 nan 0.000 0.485 129 R N 0.690 121.201 120.500 0.018 0.000 4.518 129 R HA 0.529 4.875 4.340 0.009 0.000 0.243 129 R C -0.403 175.906 176.300 0.015 0.000 1.720 129 R CA -0.242 55.868 56.100 0.018 0.000 1.526 129 R CB -0.756 29.561 30.300 0.027 0.000 1.425 129 R HN 0.723 nan 8.270 nan 0.000 0.787 130 S N -1.263 114.443 115.700 0.010 0.000 2.614 130 S HA 0.616 5.092 4.470 0.009 0.000 0.280 130 S C -0.632 173.971 174.600 0.006 0.000 1.111 130 S CA -0.516 57.689 58.200 0.009 0.000 0.847 130 S CB 1.728 64.935 63.200 0.011 0.000 1.079 130 S HN 0.434 nan 8.310 nan 0.000 0.452 131 T N -1.289 113.267 114.554 0.004 0.000 2.661 131 T HA 0.489 4.845 4.350 0.009 0.000 0.305 131 T C 0.832 175.534 174.700 0.003 0.000 1.535 131 T CA -0.227 61.875 62.100 0.003 0.000 1.000 131 T CB 0.292 69.161 68.868 0.002 0.000 1.811 131 T HN 1.440 nan 8.240 nan 0.000 0.471 132 S N -0.476 115.225 115.700 0.002 0.000 2.603 132 S HA 0.027 4.503 4.470 0.009 0.000 0.229 132 S C 0.343 174.943 174.600 0.000 0.000 0.972 132 S CA 0.102 58.303 58.200 0.002 0.000 0.935 132 S CB -0.595 62.606 63.200 0.001 0.000 0.769 132 S HN 0.549 nan 8.310 nan 0.000 0.536 133 E N 2.508 122.707 120.200 -0.001 0.000 2.299 133 E HA 0.105 4.461 4.350 0.009 0.000 0.272 133 E C 0.928 177.526 176.600 -0.004 0.000 1.043 133 E CA 0.291 56.689 56.400 -0.003 0.000 0.895 133 E CB 1.302 31.000 29.700 -0.004 0.000 1.011 133 E HN 0.584 nan 8.360 nan 0.000 0.432 134 S N 1.736 117.433 115.700 -0.005 0.000 2.496 134 S HA -0.009 4.467 4.470 0.009 0.000 0.224 134 S C 0.866 175.459 174.600 -0.011 0.000 0.996 134 S CA 0.199 58.396 58.200 -0.005 0.000 0.927 134 S CB 0.345 63.542 63.200 -0.004 0.000 0.774 134 S HN 0.267 nan 8.310 nan 0.000 0.524 135 T N 1.993 116.537 114.554 -0.016 0.000 2.824 135 T HA 0.779 5.135 4.350 0.009 0.000 0.282 135 T C -0.465 174.214 174.700 -0.036 0.000 0.993 135 T CA -0.318 61.765 62.100 -0.029 0.000 0.967 135 T CB 1.633 70.485 68.868 -0.026 0.000 0.960 135 T HN 0.477 nan 8.240 nan 0.000 0.441 136 A N 2.132 124.918 122.820 -0.058 0.000 2.350 136 A HA 0.967 5.292 4.320 0.009 0.000 0.318 136 A C -0.553 176.968 177.584 -0.105 0.000 1.132 136 A CA -0.874 51.122 52.037 -0.067 0.000 0.811 136 A CB 1.176 20.136 19.000 -0.066 0.000 1.313 136 A HN 1.008 nan 8.150 nan 0.000 0.454 137 A N 0.680 123.448 122.820 -0.087 0.000 2.342 137 A HA 0.759 5.085 4.320 0.009 0.000 0.323 137 A C -0.814 176.707 177.584 -0.105 0.000 1.125 137 A CA -0.354 51.622 52.037 -0.101 0.000 0.785 137 A CB 0.622 19.602 19.000 -0.034 0.000 1.221 137 A HN 0.798 nan 8.150 nan 0.000 0.463 138 L N 1.279 122.398 121.223 -0.172 0.000 2.309 138 L HA 0.916 5.262 4.340 0.009 0.000 0.261 138 L C 0.545 177.400 176.870 -0.024 0.000 1.021 138 L CA -0.589 54.186 54.840 -0.108 0.000 0.823 138 L CB 2.714 44.636 42.059 -0.229 0.000 1.366 138 L HN 0.970 nan 8.230 nan 0.000 0.423 139 G N -0.514 108.417 108.800 0.217 0.000 2.548 139 G HA2 0.525 4.490 3.960 0.009 0.000 0.301 139 G HA3 0.525 4.490 3.960 0.009 0.000 0.301 139 G C -2.301 172.886 174.900 0.479 0.000 1.349 139 G CA -0.334 45.038 45.100 0.454 0.000 0.792 139 G HN 0.572 nan 8.290 nan 0.000 0.481 140 c N -0.256 118.577 118.600 0.389 0.000 2.481 140 c HA 0.645 5.220 4.570 0.009 0.000 0.324 140 c C -0.530 173.666 174.090 0.177 0.000 1.170 140 c CA -0.582 55.857 56.329 0.185 0.000 1.361 140 c CB 0.558 43.050 42.510 -0.031 0.000 1.977 140 c HN 0.800 nan 8.230 nan 0.000 0.459 141 L N 5.247 126.575 121.223 0.174 0.000 2.257 141 L HA 0.672 5.018 4.340 0.009 0.000 0.290 141 L C -0.533 176.411 176.870 0.123 0.000 1.044 141 L CA 0.273 55.224 54.840 0.186 0.000 0.810 141 L CB 1.043 43.249 42.059 0.246 0.000 1.193 141 L HN 0.499 nan 8.230 nan 0.000 0.425 142 V N 5.984 125.969 119.914 0.117 0.000 2.294 142 V HA 0.404 4.530 4.120 0.009 0.000 0.272 142 V C 0.102 176.313 176.094 0.196 0.000 1.027 142 V CA -0.592 61.748 62.300 0.068 0.000 0.823 142 V CB 0.627 32.461 31.823 0.018 0.000 1.030 142 V HN 0.746 nan 8.190 nan 0.000 0.457 143 K N 3.092 123.576 120.400 0.139 0.000 2.221 143 K HA 0.460 4.785 4.320 0.009 0.000 0.258 143 K C -0.771 175.931 176.600 0.170 0.000 0.944 143 K CA -0.515 55.887 56.287 0.192 0.000 0.823 143 K CB 1.024 33.680 32.500 0.260 0.000 1.113 143 K HN 0.615 nan 8.250 nan 0.000 0.431 144 D N 2.310 122.778 120.400 0.115 0.000 2.848 144 D HA -0.209 4.436 4.640 0.009 0.000 0.245 144 D C -1.244 175.111 176.300 0.091 0.000 1.122 144 D CA 1.203 55.236 54.000 0.054 0.000 0.769 144 D CB -1.473 39.370 40.800 0.071 0.000 1.025 144 D HN 0.503 nan 8.370 nan 0.000 0.423 145 Y N -1.488 118.836 120.300 0.040 0.000 2.598 145 Y HA 0.829 5.385 4.550 0.009 0.000 0.340 145 Y C -0.903 175.114 175.900 0.195 0.000 1.038 145 Y CA -1.791 56.280 58.100 -0.048 0.000 1.100 145 Y CB 1.554 39.781 38.460 -0.388 0.000 1.281 145 Y HN -0.015 nan 8.280 nan 0.000 0.488 146 F N 3.041 123.102 119.950 0.185 0.000 2.635 146 F HA 0.647 5.179 4.527 0.009 0.000 0.314 146 F C -3.040 173.008 175.800 0.413 0.000 1.119 146 F CA -2.118 56.051 58.000 0.282 0.000 1.000 146 F CB 2.383 41.469 39.000 0.144 0.000 1.278 146 F HN 0.452 nan 8.300 nan 0.000 0.446 147 P HA 0.224 nan 4.420 nan 0.000 0.306 147 P C -0.901 176.360 177.300 -0.065 0.000 1.309 147 P CA -0.270 62.307 63.100 -0.872 0.000 0.759 147 P CB 1.079 32.258 31.700 -0.869 0.000 1.314 148 E N 0.167 120.210 120.200 -0.261 0.000 2.422 148 E HA 0.120 4.476 4.350 0.009 0.000 0.260 148 E C -1.821 174.748 176.600 -0.053 0.000 1.108 148 E CA -0.693 55.629 56.400 -0.130 0.000 0.943 148 E CB -0.454 29.027 29.700 -0.364 0.000 0.961 148 E HN 0.418 nan 8.360 nan 0.000 0.443 149 P HA 0.327 nan 4.420 nan 0.000 0.287 149 P C -0.952 176.342 177.300 -0.010 0.000 1.292 149 P CA -0.644 62.449 63.100 -0.010 0.000 0.879 149 P CB 1.382 33.058 31.700 -0.040 0.000 1.214 150 V N 0.409 120.258 119.914 -0.109 0.000 2.680 150 V HA 0.547 4.672 4.120 0.009 0.000 0.309 150 V C -0.023 176.000 176.094 -0.118 0.000 1.052 150 V CA -0.322 61.856 62.300 -0.203 0.000 0.908 150 V CB 2.142 33.609 31.823 -0.593 0.000 1.001 150 V HN 0.865 nan 8.190 nan 0.000 0.431 151 T N 2.390 116.885 114.554 -0.099 0.000 2.855 151 T HA 0.819 5.175 4.350 0.009 0.000 0.281 151 T C -0.936 173.713 174.700 -0.085 0.000 1.007 151 T CA -0.673 61.386 62.100 -0.067 0.000 1.009 151 T CB 1.664 70.502 68.868 -0.049 0.000 0.983 151 T HN 0.399 nan 8.240 nan 0.000 0.455 152 V N 2.948 122.823 119.914 -0.064 0.000 2.531 152 V HA 0.711 4.837 4.120 0.009 0.000 0.301 152 V C 0.199 176.250 176.094 -0.073 0.000 1.034 152 V CA -0.795 61.441 62.300 -0.107 0.000 0.865 152 V CB 1.435 33.201 31.823 -0.095 0.000 0.995 152 V HN 1.275 nan 8.190 nan 0.000 0.424 153 S N 2.795 118.418 115.700 -0.129 0.000 2.726 153 S HA 0.847 5.323 4.470 0.009 0.000 0.308 153 S C -1.534 172.971 174.600 -0.159 0.000 1.115 153 S CA -0.758 57.421 58.200 -0.036 0.000 0.965 153 S CB 1.949 65.151 63.200 0.002 0.000 1.145 153 S HN 0.526 nan 8.310 nan 0.000 0.532 154 W N 0.301 121.612 121.300 0.017 0.000 2.819 154 W HA 0.552 5.218 4.660 0.009 0.000 0.337 154 W C 0.030 176.570 176.519 0.035 0.000 1.077 154 W CA -0.465 56.903 57.345 0.040 0.000 1.226 154 W CB 0.723 30.219 29.460 0.059 0.000 1.419 154 W HN 0.944 nan 8.180 nan 0.000 0.502 155 N N 2.330 121.191 118.700 0.269 0.000 2.707 155 N HA -0.264 4.481 4.740 0.009 0.000 0.253 155 N C 0.022 175.581 175.510 0.082 0.000 0.998 155 N CA 0.886 54.024 53.050 0.147 0.000 0.751 155 N CB -0.778 37.794 38.487 0.142 0.000 0.920 155 N HN 0.548 nan 8.380 nan 0.000 0.539 156 S N -1.917 113.811 115.700 0.047 0.000 3.581 156 S HA -0.202 4.274 4.470 0.009 0.000 0.354 156 S C 1.367 175.988 174.600 0.034 0.000 1.059 156 S CA 1.521 59.734 58.200 0.021 0.000 1.060 156 S CB -1.544 61.661 63.200 0.008 0.000 0.908 156 S HN 1.199 nan 8.310 nan 0.000 0.475 157 G N -0.615 108.223 108.800 0.063 0.000 2.175 157 G HA2 -0.135 3.830 3.960 0.009 0.000 0.244 157 G HA3 -0.135 3.830 3.960 0.009 0.000 0.244 157 G C 0.714 175.653 174.900 0.064 0.000 0.982 157 G CA 0.767 45.904 45.100 0.062 0.000 0.641 157 G HN 1.712 nan 8.290 nan 0.000 0.527 158 A N -0.976 121.885 122.820 0.069 0.000 2.169 158 A HA 0.648 4.973 4.320 0.009 0.000 0.212 158 A C 0.960 178.584 177.584 0.068 0.000 1.153 158 A CA 1.445 53.514 52.037 0.054 0.000 0.756 158 A CB 0.165 19.188 19.000 0.038 0.000 0.813 158 A HN 1.279 nan 8.150 nan 0.000 0.471 159 L N 0.802 122.093 121.223 0.113 0.000 2.318 159 L HA 0.501 4.847 4.340 0.009 0.000 0.277 159 L C 0.751 177.675 176.870 0.089 0.000 1.008 159 L CA 0.743 55.648 54.840 0.107 0.000 0.846 159 L CB 1.396 43.559 42.059 0.174 0.000 1.220 159 L HN 0.228 nan 8.230 nan 0.000 0.423 160 T N -1.244 113.327 114.554 0.027 0.000 2.980 160 T HA 0.171 4.526 4.350 0.009 0.000 0.252 160 T C 0.673 175.336 174.700 -0.061 0.000 0.962 160 T CA 0.487 62.588 62.100 0.002 0.000 0.932 160 T CB -0.111 68.763 68.868 0.009 0.000 1.188 160 T HN 0.579 nan 8.240 nan 0.000 0.500 161 S N 0.831 116.492 115.700 -0.065 0.000 2.545 161 S HA 0.526 5.002 4.470 0.009 0.000 0.275 161 S C 1.480 175.984 174.600 -0.160 0.000 1.299 161 S CA 0.319 58.461 58.200 -0.097 0.000 1.048 161 S CB 0.423 63.586 63.200 -0.062 0.000 0.938 161 S HN 1.524 nan 8.310 nan 0.000 0.496 162 G N 1.577 110.245 108.800 -0.220 0.000 2.179 162 G HA2 -0.227 3.739 3.960 0.009 0.000 0.260 162 G HA3 -0.227 3.739 3.960 0.009 0.000 0.260 162 G C 0.028 174.656 174.900 -0.454 0.000 0.977 162 G CA 0.009 44.932 45.100 -0.294 0.000 0.641 162 G HN 1.186 nan 8.290 nan 0.000 0.533 163 V N 0.947 120.599 119.914 -0.436 0.000 2.530 163 V HA 0.539 4.665 4.120 0.009 0.000 0.282 163 V C 0.313 176.080 176.094 -0.546 0.000 1.048 163 V CA -0.184 61.872 62.300 -0.406 0.000 0.997 163 V CB 1.134 32.843 31.823 -0.191 0.000 0.987 163 V HN 0.420 nan 8.190 nan 0.000 0.477 164 H N 1.411 120.404 119.070 -0.128 0.000 2.658 164 H HA 0.469 5.031 4.556 0.009 0.000 0.337 164 H C -0.351 174.844 175.328 -0.222 0.000 1.009 164 H CA -0.456 55.443 56.048 -0.248 0.000 1.231 164 H CB 1.552 31.052 29.762 -0.436 0.000 1.508 164 H HN 0.600 nan 8.280 nan 0.000 0.517 165 T N 4.441 118.959 114.554 -0.061 0.000 2.756 165 T HA 0.237 4.592 4.350 0.009 0.000 0.290 165 T C -0.112 174.534 174.700 -0.089 0.000 0.985 165 T CA -0.615 61.500 62.100 0.025 0.000 0.955 165 T CB 0.035 68.953 68.868 0.085 0.000 0.930 165 T HN 0.231 nan 8.240 nan 0.000 0.451 166 F N 3.759 123.790 119.950 0.135 0.000 2.450 166 F HA 0.328 4.861 4.527 0.009 0.000 0.339 166 F C -1.519 174.340 175.800 0.098 0.000 1.146 166 F CA -2.037 56.026 58.000 0.104 0.000 1.267 166 F CB -0.090 38.968 39.000 0.097 0.000 1.178 166 F HN 0.350 nan 8.300 nan 0.000 0.585 167 P HA 0.124 nan 4.420 nan 0.000 0.267 167 P C -0.930 176.499 177.300 0.215 0.000 1.200 167 P CA -0.258 62.952 63.100 0.182 0.000 0.772 167 P CB 0.431 32.222 31.700 0.151 0.000 0.855 168 A N 2.509 125.441 122.820 0.187 0.000 2.445 168 A HA 0.341 4.666 4.320 0.009 0.000 0.242 168 A C -0.192 177.537 177.584 0.242 0.000 1.075 168 A CA -0.035 52.141 52.037 0.231 0.000 0.777 168 A CB 0.066 19.174 19.000 0.181 0.000 1.013 168 A HN 0.387 nan 8.150 nan 0.000 0.493 169 V N 2.865 122.926 119.914 0.244 0.000 2.495 169 V HA 0.287 4.413 4.120 0.009 0.000 0.298 169 V C -0.472 175.708 176.094 0.143 0.000 1.031 169 V CA -0.617 61.789 62.300 0.176 0.000 0.871 169 V CB 1.540 33.419 31.823 0.094 0.000 0.988 169 V HN 0.810 nan 8.190 nan 0.000 0.432 170 L N 5.925 127.176 121.223 0.047 0.000 2.325 170 L HA 0.376 4.722 4.340 0.009 0.000 0.284 170 L C 0.359 177.133 176.870 -0.160 0.000 1.089 170 L CA 0.556 55.240 54.840 -0.259 0.000 0.836 170 L CB 0.620 42.521 42.059 -0.263 0.000 1.184 170 L HN 0.709 nan 8.230 nan 0.000 0.444 171 Q N 1.967 121.657 119.800 -0.183 0.000 2.396 171 Q HA 0.185 4.531 4.340 0.009 0.000 0.221 171 Q C 1.384 177.315 176.000 -0.115 0.000 1.025 171 Q CA 0.352 56.088 55.803 -0.110 0.000 0.946 171 Q CB 0.765 29.450 28.738 -0.089 0.000 1.224 171 Q HN 0.833 nan 8.270 nan 0.000 0.539 172 S N -0.298 115.356 115.700 -0.077 0.000 2.383 172 S HA -0.224 4.252 4.470 0.009 0.000 0.229 172 S C 1.911 176.460 174.600 -0.085 0.000 1.030 172 S CA 1.373 59.530 58.200 -0.071 0.000 1.002 172 S CB -0.622 62.549 63.200 -0.049 0.000 0.829 172 S HN 0.727 nan 8.310 nan 0.000 0.467 173 S N 1.538 117.187 115.700 -0.085 0.000 2.461 173 S HA 0.082 4.557 4.470 0.009 0.000 0.246 173 S C 1.862 176.380 174.600 -0.137 0.000 1.007 173 S CA 1.222 59.365 58.200 -0.094 0.000 0.976 173 S CB -1.393 61.761 63.200 -0.077 0.000 0.763 173 S HN 1.671 nan 8.310 nan 0.000 0.508 174 G N 0.158 108.854 108.800 -0.173 0.000 2.176 174 G HA2 -0.215 3.750 3.960 0.009 0.000 0.253 174 G HA3 -0.215 3.750 3.960 0.009 0.000 0.253 174 G C -0.090 174.637 174.900 -0.289 0.000 0.979 174 G CA 0.296 45.255 45.100 -0.235 0.000 0.641 174 G HN 0.584 nan 8.290 nan 0.000 0.530 175 L N -0.298 120.780 121.223 -0.242 0.000 2.344 175 L HA 0.698 5.043 4.340 0.009 0.000 0.272 175 L C 0.624 177.264 176.870 -0.383 0.000 1.035 175 L CA -1.574 53.142 54.840 -0.206 0.000 0.807 175 L CB 0.865 42.867 42.059 -0.096 0.000 1.237 175 L HN 0.076 nan 8.230 nan 0.000 0.442 176 Y N 0.112 120.211 120.300 -0.335 0.000 2.316 176 Y HA 0.427 4.983 4.550 0.010 0.000 0.324 176 Y C 0.602 176.199 175.900 -0.504 0.000 1.267 176 Y CA 0.122 57.896 58.100 -0.543 0.000 1.311 176 Y CB 1.647 39.544 38.460 -0.938 0.000 1.267 176 Y HN 0.491 nan 8.280 nan 0.000 0.516 177 S N 2.552 118.244 115.700 -0.014 0.000 2.541 177 S HA 0.759 5.235 4.470 0.009 0.000 0.271 177 S C -1.847 172.907 174.600 0.257 0.000 1.133 177 S CA -0.758 57.532 58.200 0.149 0.000 0.876 177 S CB 0.983 64.240 63.200 0.096 0.000 1.105 177 S HN 0.706 nan 8.310 nan 0.000 0.470 178 L N 2.074 123.484 121.223 0.311 0.000 2.506 178 L HA 0.799 5.144 4.340 0.009 0.000 0.257 178 L C -1.287 175.728 176.870 0.242 0.000 0.964 178 L CA -0.319 54.690 54.840 0.281 0.000 0.836 178 L CB 2.012 44.266 42.059 0.325 0.000 1.384 178 L HN 0.647 nan 8.230 nan 0.000 0.410 179 S N 1.474 117.336 115.700 0.271 0.000 2.537 179 S HA 0.694 5.170 4.470 0.009 0.000 0.301 179 S C -0.944 173.917 174.600 0.435 0.000 1.092 179 S CA -0.474 57.904 58.200 0.297 0.000 1.048 179 S CB 1.819 65.148 63.200 0.215 0.000 1.053 179 S HN 0.649 nan 8.310 nan 0.000 0.501 180 S N 1.952 117.887 115.700 0.391 0.000 2.557 180 S HA 0.759 5.234 4.470 0.009 0.000 0.291 180 S C -0.771 174.149 174.600 0.534 0.000 1.116 180 S CA -0.606 57.859 58.200 0.442 0.000 0.992 180 S CB 0.604 64.043 63.200 0.398 0.000 1.028 180 S HN 0.745 nan 8.310 nan 0.000 0.484 181 V N 2.206 122.350 119.914 0.384 0.000 3.074 181 V HA 1.011 5.137 4.120 0.009 0.000 0.314 181 V C -0.761 175.230 176.094 -0.170 0.000 1.117 181 V CA -0.718 61.691 62.300 0.181 0.000 1.014 181 V CB 1.499 33.465 31.823 0.240 0.000 1.057 181 V HN 0.807 nan 8.190 nan 0.000 0.438 182 V N 1.879 121.543 119.914 -0.417 0.000 2.932 182 V HA 0.787 4.912 4.120 0.009 0.000 0.307 182 V C -0.135 175.726 176.094 -0.388 0.000 1.147 182 V CA 0.467 62.441 62.300 -0.544 0.000 0.951 182 V CB 2.671 33.905 31.823 -0.983 0.000 1.031 182 V HN 1.430 nan 8.190 nan 0.000 0.426 183 T N 3.702 118.087 114.554 -0.281 0.000 2.829 183 T HA 0.814 5.169 4.350 0.009 0.000 0.282 183 T C -0.397 174.170 174.700 -0.222 0.000 0.990 183 T CA -0.279 61.699 62.100 -0.204 0.000 1.028 183 T CB 1.366 70.171 68.868 -0.105 0.000 0.951 183 T HN 1.585 nan 8.240 nan 0.000 0.460 184 V N -1.023 118.764 119.914 -0.212 0.000 3.114 184 V HA 0.779 4.905 4.120 0.009 0.000 0.308 184 V C -3.319 172.720 176.094 -0.091 0.000 1.168 184 V CA -3.264 58.934 62.300 -0.171 0.000 1.015 184 V CB 1.732 33.362 31.823 -0.321 0.000 1.050 184 V HN 0.620 nan 8.190 nan 0.000 0.433 185 P HA 0.284 nan 4.420 nan 0.000 0.267 185 P C 0.898 178.195 177.300 -0.005 0.000 1.205 185 P CA 0.339 63.432 63.100 -0.011 0.000 0.765 185 P CB 1.070 32.777 31.700 0.011 0.000 0.828 186 S N 2.224 117.917 115.700 -0.010 0.000 2.392 186 S HA -0.235 4.241 4.470 0.009 0.000 0.232 186 S C 1.991 176.602 174.600 0.019 0.000 1.041 186 S CA 2.088 60.287 58.200 -0.001 0.000 1.026 186 S CB -0.979 62.220 63.200 -0.002 0.000 0.845 186 S HN 0.717 nan 8.310 nan 0.000 0.465 187 S N 2.207 117.919 115.700 0.021 0.000 2.402 187 S HA -0.181 4.294 4.470 0.009 0.000 0.233 187 S C 1.913 176.539 174.600 0.045 0.000 1.030 187 S CA 1.635 59.851 58.200 0.028 0.000 1.003 187 S CB -0.768 62.445 63.200 0.022 0.000 0.813 187 S HN 0.672 nan 8.310 nan 0.000 0.477 188 S N 1.076 116.816 115.700 0.066 0.000 2.489 188 S HA 0.207 4.682 4.470 0.009 0.000 0.228 188 S C 0.652 175.343 174.600 0.151 0.000 0.995 188 S CA -0.297 57.969 58.200 0.110 0.000 0.934 188 S CB -0.869 62.431 63.200 0.167 0.000 0.771 188 S HN 0.543 nan 8.310 nan 0.000 0.522 189 L N 2.143 123.438 121.223 0.121 0.000 2.477 189 L HA 0.429 4.775 4.340 0.009 0.000 0.272 189 L C 1.551 178.480 176.870 0.100 0.000 1.157 189 L CA 0.612 55.530 54.840 0.130 0.000 0.889 189 L CB 0.264 42.364 42.059 0.069 0.000 1.158 189 L HN 0.517 nan 8.230 nan 0.000 0.473 190 G N 2.008 110.875 108.800 0.113 0.000 2.175 190 G HA2 -0.279 3.687 3.960 0.009 0.000 0.244 190 G HA3 -0.279 3.687 3.960 0.009 0.000 0.244 190 G C 0.680 175.611 174.900 0.052 0.000 0.982 190 G CA 0.487 45.631 45.100 0.073 0.000 0.641 190 G HN 0.616 nan 8.290 nan 0.000 0.527 191 T N 0.068 114.654 114.554 0.053 0.000 3.114 191 T HA 0.247 4.603 4.350 0.009 0.000 0.240 191 T C 1.075 175.766 174.700 -0.015 0.000 0.983 191 T CA 0.811 62.924 62.100 0.021 0.000 1.151 191 T CB 0.344 69.225 68.868 0.021 0.000 0.974 191 T HN 0.358 nan 8.240 nan 0.000 0.442 192 K N 1.976 122.356 120.400 -0.033 0.000 2.185 192 K HA 0.441 4.766 4.320 0.009 0.000 0.271 192 K C -0.405 176.004 176.600 -0.318 0.000 1.013 192 K CA -0.093 56.068 56.287 -0.211 0.000 0.943 192 K CB 1.119 33.417 32.500 -0.336 0.000 0.998 192 K HN 0.016 nan 8.250 nan 0.000 0.468 193 T N 2.190 116.515 114.554 -0.382 0.000 2.767 193 T HA 0.345 4.701 4.350 0.009 0.000 0.288 193 T C -1.328 173.114 174.700 -0.431 0.000 0.963 193 T CA -0.410 61.539 62.100 -0.251 0.000 1.019 193 T CB 0.029 68.832 68.868 -0.108 0.000 0.923 193 T HN 0.258 nan 8.240 nan 0.000 0.468 194 Y N 2.521 122.900 120.300 0.131 0.000 2.328 194 Y HA 0.466 5.022 4.550 0.009 0.000 0.336 194 Y C 0.684 176.758 175.900 0.291 0.000 0.960 194 Y CA -0.871 57.372 58.100 0.238 0.000 1.134 194 Y CB 2.090 40.686 38.460 0.226 0.000 1.166 194 Y HN 0.466 nan 8.280 nan 0.000 0.464 195 T N 2.901 117.704 114.554 0.414 0.000 2.879 195 T HA 0.376 4.732 4.350 0.009 0.000 0.290 195 T C -0.716 173.913 174.700 -0.117 0.000 0.993 195 T CA -0.754 61.429 62.100 0.138 0.000 0.975 195 T CB 0.337 69.234 68.868 0.050 0.000 0.981 195 T HN 0.791 nan 8.240 nan 0.000 0.439 196 c N 3.021 121.305 118.600 -0.527 0.000 2.350 196 c HA 0.722 5.298 4.570 0.009 0.000 0.348 196 c C -0.019 173.784 174.090 -0.479 0.000 1.260 196 c CA -1.155 54.580 56.329 -0.989 0.000 1.966 196 c CB -0.958 40.690 42.510 -1.437 0.000 2.380 196 c HN 0.891 nan 8.230 nan 0.000 0.535 197 N N 1.978 120.439 118.700 -0.398 0.000 2.444 197 N HA 0.575 5.321 4.740 0.009 0.000 0.262 197 N C -0.968 174.412 175.510 -0.216 0.000 0.974 197 N CA -0.475 52.438 53.050 -0.227 0.000 0.933 197 N CB 1.728 40.129 38.487 -0.143 0.000 1.137 197 N HN 0.647 nan 8.380 nan 0.000 0.498 198 V N 1.265 121.070 119.914 -0.182 0.000 2.459 198 V HA 0.412 4.538 4.120 0.009 0.000 0.295 198 V C -0.544 175.480 176.094 -0.117 0.000 1.029 198 V CA -0.529 61.673 62.300 -0.162 0.000 0.874 198 V CB 1.712 33.431 31.823 -0.174 0.000 0.985 198 V HN 0.638 nan 8.190 nan 0.000 0.438 199 D N 1.992 122.330 120.400 -0.104 0.000 2.696 199 D HA 0.264 4.910 4.640 0.009 0.000 0.251 199 D C -0.882 175.385 176.300 -0.055 0.000 1.188 199 D CA -0.304 53.652 54.000 -0.073 0.000 0.876 199 D CB 1.132 41.891 40.800 -0.068 0.000 1.334 199 D HN 0.688 nan 8.370 nan 0.000 0.540 200 H N 4.368 123.351 119.070 -0.146 0.000 2.632 200 H HA 0.220 4.781 4.556 0.010 0.000 0.258 200 H C 0.495 175.771 175.328 -0.085 0.000 1.278 200 H CA -0.320 55.635 56.048 -0.154 0.000 1.352 200 H CB 0.831 30.486 29.762 -0.178 0.000 1.418 200 H HN 0.338 nan 8.280 nan 0.000 0.513 201 K N 2.842 123.053 120.400 -0.315 0.000 2.063 201 K HA -0.083 4.243 4.320 0.009 0.000 0.208 201 K C -0.998 175.410 176.600 -0.320 0.000 1.048 201 K CA 1.436 57.574 56.287 -0.248 0.000 0.928 201 K CB -0.473 31.930 32.500 -0.161 0.000 0.713 201 K HN 0.452 nan 8.250 nan 0.000 0.442 202 P HA -0.138 nan 4.420 nan 0.000 0.219 202 P C 0.737 177.917 177.300 -0.200 0.000 1.146 202 P CA 1.372 64.276 63.100 -0.325 0.000 0.808 202 P CB 0.118 31.634 31.700 -0.306 0.000 0.779 203 S N -2.463 113.104 115.700 -0.222 0.000 2.572 203 S HA 0.119 4.594 4.470 0.009 0.000 0.228 203 S C 0.405 175.016 174.600 0.019 0.000 0.963 203 S CA -0.442 57.782 58.200 0.041 0.000 0.939 203 S CB -1.386 61.970 63.200 0.261 0.000 0.804 203 S HN 0.075 nan 8.310 nan 0.000 0.480 204 N N 1.178 119.852 118.700 -0.043 0.000 2.707 204 N HA -0.142 4.604 4.740 0.009 0.000 0.253 204 N C -1.055 174.457 175.510 0.003 0.000 0.998 204 N CA 1.059 54.094 53.050 -0.026 0.000 0.751 204 N CB -1.777 36.700 38.487 -0.017 0.000 0.920 204 N HN 0.397 nan 8.380 nan 0.000 0.539 205 T N 0.950 115.522 114.554 0.029 0.000 2.743 205 T HA 0.335 4.690 4.350 0.009 0.000 0.292 205 T C 0.163 174.862 174.700 -0.000 0.000 0.972 205 T CA -0.576 61.544 62.100 0.033 0.000 0.967 205 T CB 1.143 70.058 68.868 0.078 0.000 0.926 205 T HN 0.063 nan 8.240 nan 0.000 0.459 206 K N 2.520 122.907 120.400 -0.022 0.000 2.324 206 K HA 0.737 5.063 4.320 0.009 0.000 0.253 206 K C -1.287 175.281 176.600 -0.053 0.000 0.932 206 K CA -0.916 55.345 56.287 -0.043 0.000 0.799 206 K CB 2.716 35.191 32.500 -0.041 0.000 1.154 206 K HN 0.265 nan 8.250 nan 0.000 0.425 207 V N 2.280 122.149 119.914 -0.075 0.000 2.686 207 V HA 0.208 4.334 4.120 0.009 0.000 0.306 207 V C -1.231 174.803 176.094 -0.100 0.000 1.065 207 V CA -0.964 61.285 62.300 -0.084 0.000 0.894 207 V CB 2.194 33.955 31.823 -0.103 0.000 1.004 207 V HN 0.697 nan 8.190 nan 0.000 0.424 208 D N 3.819 124.169 120.400 -0.083 0.000 2.392 208 D HA 0.342 4.988 4.640 0.009 0.000 0.228 208 D C -0.337 175.916 176.300 -0.078 0.000 1.074 208 D CA -0.239 53.707 54.000 -0.090 0.000 0.838 208 D CB 2.058 42.821 40.800 -0.062 0.000 1.067 208 D HN 0.432 nan 8.370 nan 0.000 0.511 209 K N 2.383 122.719 120.400 -0.105 0.000 2.367 209 K HA 0.244 4.569 4.320 0.009 0.000 0.263 209 K C -0.126 176.461 176.600 -0.022 0.000 1.000 209 K CA -0.761 55.488 56.287 -0.063 0.000 0.891 209 K CB 1.389 33.845 32.500 -0.073 0.000 1.117 209 K HN 0.192 nan 8.250 nan 0.000 0.443 210 R N 3.639 124.154 120.500 0.025 0.000 2.401 210 R HA 0.140 4.485 4.340 0.009 0.000 0.299 210 R C -0.972 175.399 176.300 0.119 0.000 1.064 210 R CA -0.240 55.908 56.100 0.080 0.000 1.000 210 R CB 0.634 30.973 30.300 0.066 0.000 0.973 210 R HN 0.342 nan 8.270 nan 0.000 0.438 211 V N 4.870 124.903 119.914 0.198 0.000 2.370 211 V HA 0.329 4.454 4.120 0.009 0.000 0.279 211 V C -0.204 176.010 176.094 0.201 0.000 1.029 211 V CA -0.365 62.065 62.300 0.216 0.000 0.870 211 V CB 1.443 33.461 31.823 0.323 0.000 0.984 211 V HN 0.823 nan 8.190 nan 0.000 0.451 212 E N 2.002 122.290 120.200 0.147 0.000 2.331 212 E HA 0.542 4.897 4.350 0.009 0.000 0.275 212 E C -0.723 175.935 176.600 0.096 0.000 0.895 212 E CA -0.464 56.010 56.400 0.124 0.000 0.753 212 E CB 2.437 32.198 29.700 0.101 0.000 1.216 212 E HN 0.805 nan 8.360 nan 0.000 0.434 213 S N 0.000 115.749 115.700 0.082 0.000 2.498 213 S HA 0.000 4.476 4.470 0.009 0.000 0.327 213 S CA 0.000 58.236 58.200 0.060 0.000 1.107 213 S CB 0.000 63.228 63.200 0.047 0.000 0.593 213 S HN 0.000 nan 8.310 nan 0.000 0.517