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 2oyo_1_A DATA FIRST_RESID 10 DATA SEQUENCE DRISSLPVPD ATQVPEGVRK LWAKAEANIG FVPNVFRAQA VNGEQFLAWW DATA SEQUENCE NYFNLLLNKE GYLTNAEREL VAVVVSGVNR CLYCAVSHGA ALREFLGDPQ DATA SEQUENCE KADAVAVNWR HADLTEREQA LAAYAEKLTR HPAEVTAADL EPLRAVGLDD DATA SEQUENCE HQIXELVQVI GXFNLTNRVS SALGFVPNPE YYRQAR 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.299 176.300 -0.002 0.000 2.045 10 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 10 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 11 R N 0.639 121.145 120.500 0.009 0.000 2.543 11 R HA 0.630 4.975 4.340 0.009 0.000 0.277 11 R C 0.852 177.171 176.300 0.032 0.000 1.074 11 R CA -0.087 56.023 56.100 0.017 0.000 1.076 11 R CB 0.579 30.894 30.300 0.026 0.000 0.993 11 R HN 0.827 nan 8.270 nan 0.000 0.459 12 I N -0.856 119.730 120.570 0.026 0.000 4.154 12 I HA 0.343 4.518 4.170 0.009 0.000 0.334 12 I C -0.202 175.963 176.117 0.079 0.000 1.371 12 I CA -0.462 60.863 61.300 0.043 0.000 1.110 12 I CB 0.846 38.839 38.000 -0.011 0.000 1.085 12 I HN 0.525 nan 8.210 nan 0.000 0.398 13 S N -0.589 115.169 115.700 0.098 0.000 2.552 13 S HA 0.389 4.864 4.470 0.009 0.000 0.272 13 S C 0.297 174.972 174.600 0.125 0.000 1.150 13 S CA -0.274 58.035 58.200 0.182 0.000 0.849 13 S CB 1.751 65.036 63.200 0.141 0.000 1.113 13 S HN 0.132 nan 8.310 nan 0.000 0.458 14 S N 1.575 117.352 115.700 0.129 0.000 2.527 14 S HA 0.299 4.775 4.470 0.009 0.000 0.222 14 S C 0.416 175.052 174.600 0.060 0.000 0.985 14 S CA 0.250 58.491 58.200 0.069 0.000 0.921 14 S CB -0.390 62.833 63.200 0.039 0.000 0.772 14 S HN 0.504 nan 8.310 nan 0.000 0.529 15 L N 1.374 122.648 121.223 0.085 0.000 2.334 15 L HA 0.478 4.823 4.340 0.009 0.000 0.270 15 L C -2.535 174.364 176.870 0.049 0.000 1.018 15 L CA -2.775 52.102 54.840 0.063 0.000 0.811 15 L CB 0.278 42.382 42.059 0.074 0.000 1.271 15 L HN -0.174 nan 8.230 nan 0.000 0.443 16 P HA 0.014 nan 4.420 nan 0.000 0.266 16 P C -0.951 176.357 177.300 0.013 0.000 1.193 16 P CA -0.104 63.007 63.100 0.019 0.000 0.770 16 P CB 0.484 32.195 31.700 0.017 0.000 0.836 17 V N 5.090 125.002 119.914 -0.003 0.000 2.370 17 V HA 0.303 4.428 4.120 0.009 0.000 0.283 17 V C -1.764 174.331 176.094 0.001 0.000 1.023 17 V CA -1.638 60.649 62.300 -0.022 0.000 0.857 17 V CB 1.012 32.798 31.823 -0.061 0.000 0.985 17 V HN 0.614 nan 8.190 nan 0.000 0.443 18 P HA 0.225 nan 4.420 nan 0.000 0.271 18 P C -0.848 176.526 177.300 0.123 0.000 1.216 18 P CA -0.205 62.931 63.100 0.060 0.000 0.776 18 P CB 0.892 32.624 31.700 0.053 0.000 0.881 19 D N 1.118 121.585 120.400 0.111 0.000 2.478 19 D HA 0.246 4.891 4.640 0.009 0.000 0.269 19 D C 1.291 177.737 176.300 0.243 0.000 1.232 19 D CA -0.609 53.485 54.000 0.157 0.000 1.059 19 D CB -0.082 40.765 40.800 0.079 0.000 1.104 19 D HN 0.258 nan 8.370 nan 0.000 0.566 20 A N -0.575 122.411 122.820 0.277 0.000 1.978 20 A HA -0.133 4.192 4.320 0.009 0.000 0.220 20 A C 2.044 179.656 177.584 0.047 0.000 1.170 20 A CA 2.429 54.596 52.037 0.216 0.000 0.636 20 A CB -1.510 17.628 19.000 0.231 0.000 0.810 20 A HN 0.769 nan 8.150 nan 0.000 0.448 21 T N -3.076 111.509 114.554 0.051 0.000 3.118 21 T HA -0.000 4.355 4.350 0.009 0.000 0.260 21 T C 1.232 175.933 174.700 0.002 0.000 1.139 21 T CA 1.305 63.414 62.100 0.016 0.000 1.085 21 T CB -0.186 68.694 68.868 0.020 0.000 0.934 21 T HN 0.600 nan 8.240 nan 0.000 0.518 22 Q N 0.806 120.611 119.800 0.009 0.000 2.155 22 Q HA 0.389 4.734 4.340 0.009 0.000 0.220 22 Q C -0.102 175.882 176.000 -0.027 0.000 0.819 22 Q CA -0.443 55.360 55.803 0.001 0.000 1.032 22 Q CB 1.466 30.217 28.738 0.022 0.000 1.151 22 Q HN 0.634 nan 8.270 nan 0.000 0.487 23 V N -2.875 116.990 119.914 -0.080 0.000 2.914 23 V HA 0.718 4.843 4.120 0.009 0.000 0.314 23 V C -2.822 173.170 176.094 -0.170 0.000 1.084 23 V CA -2.751 59.456 62.300 -0.155 0.000 0.963 23 V CB 1.739 33.373 31.823 -0.315 0.000 1.025 23 V HN -0.118 nan 8.190 nan 0.000 0.432 24 P HA 0.236 nan 4.420 nan 0.000 0.274 24 P C 0.726 177.925 177.300 -0.169 0.000 1.256 24 P CA -0.097 62.934 63.100 -0.114 0.000 0.795 24 P CB 0.876 32.544 31.700 -0.053 0.000 1.038 25 E N 0.535 120.664 120.200 -0.118 0.000 2.085 25 E HA -0.189 4.166 4.350 0.009 0.000 0.194 25 E C 1.992 178.504 176.600 -0.146 0.000 0.994 25 E CA 1.804 58.130 56.400 -0.123 0.000 0.801 25 E CB -0.960 28.698 29.700 -0.071 0.000 0.743 25 E HN 0.645 nan 8.360 nan 0.000 0.453 26 G N 0.362 109.100 108.800 -0.103 0.000 2.432 26 G HA2 -0.225 3.741 3.960 0.009 0.000 0.219 26 G HA3 -0.225 3.741 3.960 0.009 0.000 0.219 26 G C 1.617 176.419 174.900 -0.163 0.000 1.135 26 G CA 0.948 46.000 45.100 -0.079 0.000 0.767 26 G HN 0.245 nan 8.290 nan 0.000 0.550 27 V N 0.359 120.114 119.914 -0.264 0.000 2.323 27 V HA -0.100 4.026 4.120 0.009 0.000 0.244 27 V C 2.858 178.402 176.094 -0.917 0.000 1.041 27 V CA 1.811 63.799 62.300 -0.519 0.000 1.025 27 V CB -0.477 30.987 31.823 -0.598 0.000 0.656 27 V HN 0.274 nan 8.190 nan 0.000 0.451 28 R N 0.070 120.072 120.500 -0.831 0.000 2.105 28 R HA -0.178 4.167 4.340 0.009 0.000 0.239 28 R C 2.404 178.537 176.300 -0.278 0.000 1.135 28 R CA 1.562 57.262 56.100 -0.666 0.000 0.967 28 R CB -0.284 29.778 30.300 -0.397 0.000 0.861 28 R HN 0.507 nan 8.270 nan 0.000 0.442 29 K N 0.211 120.487 120.400 -0.207 0.000 2.057 29 K HA -0.153 4.172 4.320 0.009 0.000 0.207 29 K C 2.008 178.571 176.600 -0.062 0.000 1.049 29 K CA 0.986 57.220 56.287 -0.089 0.000 0.931 29 K CB -0.217 32.244 32.500 -0.065 0.000 0.714 29 K HN 0.042 nan 8.250 nan 0.000 0.440 30 L N 0.470 121.608 121.223 -0.141 0.000 2.046 30 L HA -0.157 4.188 4.340 0.009 0.000 0.208 30 L C 1.792 178.703 176.870 0.068 0.000 1.077 30 L CA 1.657 56.407 54.840 -0.149 0.000 0.747 30 L CB -0.514 41.277 42.059 -0.446 0.000 0.896 30 L HN 0.246 nan 8.230 nan 0.000 0.432 31 W N -0.015 121.247 121.300 -0.065 0.000 2.333 31 W HA -0.159 4.505 4.660 0.008 0.000 0.316 31 W C 2.747 179.267 176.519 0.001 0.000 1.215 31 W CA 1.543 58.892 57.345 0.006 0.000 1.278 31 W CB -1.721 27.733 29.460 -0.010 0.000 1.154 31 W HN 0.336 nan 8.180 nan 0.000 0.486 32 A N 0.202 123.158 122.820 0.227 0.000 1.908 32 A HA -0.274 4.051 4.320 0.009 0.000 0.218 32 A C 2.108 179.743 177.584 0.086 0.000 1.181 32 A CA 2.555 54.666 52.037 0.123 0.000 0.627 32 A CB -0.944 18.102 19.000 0.077 0.000 0.818 32 A HN 0.333 nan 8.150 nan 0.000 0.445 33 K N -0.485 119.962 120.400 0.078 0.000 2.026 33 K HA -0.056 4.269 4.320 0.009 0.000 0.208 33 K C 2.179 178.819 176.600 0.066 0.000 1.048 33 K CA 1.296 57.623 56.287 0.067 0.000 0.929 33 K CB -0.369 32.173 32.500 0.070 0.000 0.713 33 K HN 0.356 nan 8.250 nan 0.000 0.439 34 A N 1.123 123.997 122.820 0.090 0.000 1.858 34 A HA -0.231 4.094 4.320 0.009 0.000 0.216 34 A C 2.038 179.584 177.584 -0.063 0.000 1.190 34 A CA 2.040 54.094 52.037 0.029 0.000 0.617 34 A CB -0.801 18.257 19.000 0.096 0.000 0.827 34 A HN 0.539 nan 8.150 nan 0.000 0.443 35 E N 0.250 120.442 120.200 -0.014 0.000 2.070 35 E HA -0.164 4.191 4.350 0.009 0.000 0.197 35 E C 1.963 178.559 176.600 -0.006 0.000 1.004 35 E CA 1.986 58.377 56.400 -0.015 0.000 0.805 35 E CB -0.464 29.253 29.700 0.029 0.000 0.744 35 E HN 0.496 nan 8.360 nan 0.000 0.451 36 A N 0.230 123.058 122.820 0.013 0.000 1.930 36 A HA -0.124 4.201 4.320 0.009 0.000 0.217 36 A C 2.021 179.610 177.584 0.009 0.000 1.175 36 A CA 1.583 53.630 52.037 0.017 0.000 0.627 36 A CB -0.389 18.627 19.000 0.026 0.000 0.815 36 A HN 0.286 nan 8.150 nan 0.000 0.443 37 N N -0.377 118.324 118.700 0.002 0.000 2.387 37 N HA 0.063 4.808 4.740 0.009 0.000 0.176 37 N C 1.590 177.088 175.510 -0.020 0.000 1.022 37 N CA 1.561 54.613 53.050 0.004 0.000 0.883 37 N CB 0.118 38.619 38.487 0.025 0.000 1.019 37 N HN 0.734 nan 8.380 nan 0.000 0.435 38 I N -4.218 116.302 120.570 -0.083 0.000 4.139 38 I HA 0.431 4.606 4.170 0.009 0.000 0.335 38 I C 1.003 177.077 176.117 -0.071 0.000 1.327 38 I CA 0.221 61.445 61.300 -0.126 0.000 1.112 38 I CB 0.668 38.496 38.000 -0.287 0.000 1.058 38 I HN 0.001 nan 8.210 nan 0.000 0.396 39 G N 2.406 111.176 108.800 -0.049 0.000 2.176 39 G HA2 -0.285 3.680 3.960 0.009 0.000 0.253 39 G HA3 -0.285 3.680 3.960 0.009 0.000 0.253 39 G C -0.023 174.973 174.900 0.159 0.000 0.979 39 G CA 0.484 45.622 45.100 0.062 0.000 0.641 39 G HN 0.752 nan 8.290 nan 0.000 0.530 40 F N -2.418 117.491 119.950 -0.069 0.000 2.741 40 F HA 0.739 5.271 4.527 0.008 0.000 0.313 40 F C -0.742 175.009 175.800 -0.082 0.000 1.153 40 F CA -1.901 56.041 58.000 -0.098 0.000 0.931 40 F CB 1.107 40.014 39.000 -0.155 0.000 1.335 40 F HN 0.187 nan 8.300 nan 0.000 0.460 41 V N 2.393 122.298 119.914 -0.015 0.000 2.333 41 V HA 0.412 4.537 4.120 0.009 0.000 0.274 41 V C -2.288 173.780 176.094 -0.043 0.000 1.028 41 V CA -1.948 60.292 62.300 -0.101 0.000 0.851 41 V CB 0.952 32.667 31.823 -0.180 0.000 1.000 41 V HN 0.553 nan 8.190 nan 0.000 0.456 42 P HA 0.046 nan 4.420 nan 0.000 0.260 42 P C 0.641 177.859 177.300 -0.137 0.000 1.172 42 P CA 0.312 63.333 63.100 -0.130 0.000 0.760 42 P CB 0.433 31.761 31.700 -0.620 0.000 0.773 43 N N 2.286 121.035 118.700 0.081 0.000 2.205 43 N HA -0.122 4.623 4.740 0.009 0.000 0.186 43 N C 1.723 177.093 175.510 -0.234 0.000 1.015 43 N CA 0.695 53.724 53.050 -0.034 0.000 0.862 43 N CB -0.672 37.877 38.487 0.103 0.000 0.986 43 N HN 0.196 nan 8.380 nan 0.000 0.429 44 V N 0.567 120.311 119.914 -0.284 0.000 2.469 44 V HA -0.199 3.926 4.120 0.009 0.000 0.251 44 V C 1.489 177.546 176.094 -0.061 0.000 1.064 44 V CA 1.402 63.408 62.300 -0.491 0.000 1.066 44 V CB -0.569 30.986 31.823 -0.446 0.000 0.667 44 V HN 0.064 nan 8.190 nan 0.000 0.461 45 F N 0.669 120.598 119.950 -0.035 0.000 2.451 45 F HA 0.035 4.567 4.527 0.008 0.000 0.299 45 F C 2.454 178.201 175.800 -0.088 0.000 1.101 45 F CA 1.003 59.010 58.000 0.012 0.000 1.436 45 F CB -0.793 38.307 39.000 0.165 0.000 1.074 45 F HN 0.236 nan 8.300 nan 0.000 0.553 46 R N -0.433 120.049 120.500 -0.030 0.000 2.072 46 R HA 0.221 4.566 4.340 0.009 0.000 0.214 46 R C 2.419 178.600 176.300 -0.199 0.000 1.168 46 R CA 0.883 56.919 56.100 -0.107 0.000 1.020 46 R CB -0.771 29.332 30.300 -0.329 0.000 0.914 46 R HN 0.114 nan 8.270 nan 0.000 0.449 47 A N 1.036 123.631 122.820 -0.374 0.000 1.933 47 A HA -0.187 4.138 4.320 0.009 0.000 0.218 47 A C 1.916 179.274 177.584 -0.377 0.000 1.175 47 A CA 1.210 52.956 52.037 -0.484 0.000 0.628 47 A CB -0.327 18.080 19.000 -0.989 0.000 0.814 47 A HN 0.298 nan 8.150 nan 0.000 0.444 48 Q N -0.984 118.581 119.800 -0.390 0.000 2.403 48 Q HA 0.296 4.641 4.340 0.009 0.000 0.203 48 Q C 1.415 177.408 176.000 -0.012 0.000 0.932 48 Q CA 0.419 56.216 55.803 -0.010 0.000 0.945 48 Q CB -0.093 28.708 28.738 0.105 0.000 1.045 48 Q HN 0.609 nan 8.270 nan 0.000 0.511 49 A N -0.504 122.153 122.820 -0.272 0.000 2.238 49 A HA 0.044 4.369 4.320 0.009 0.000 0.208 49 A C 1.762 179.302 177.584 -0.072 0.000 1.177 49 A CA 0.118 51.957 52.037 -0.330 0.000 0.804 49 A CB -0.030 18.716 19.000 -0.423 0.000 0.823 49 A HN 0.262 nan 8.150 nan 0.000 0.482 50 V N 0.828 120.737 119.914 -0.007 0.000 2.282 50 V HA -0.206 3.919 4.120 0.009 0.000 0.249 50 V C 0.411 176.531 176.094 0.042 0.000 1.057 50 V CA 1.719 64.035 62.300 0.026 0.000 1.032 50 V CB -0.653 31.199 31.823 0.048 0.000 0.645 50 V HN 0.622 nan 8.190 nan 0.000 0.447 51 N N 0.309 119.054 118.700 0.075 0.000 2.589 51 N HA 0.325 5.071 4.740 0.009 0.000 0.232 51 N C 0.934 176.525 175.510 0.135 0.000 1.015 51 N CA 0.572 53.676 53.050 0.091 0.000 0.931 51 N CB 1.125 39.669 38.487 0.094 0.000 1.150 51 N HN 0.211 nan 8.380 nan 0.000 0.512 52 G N 1.455 110.312 108.800 0.095 0.000 2.446 52 G HA2 -0.247 3.718 3.960 0.009 0.000 0.217 52 G HA3 -0.247 3.718 3.960 0.009 0.000 0.217 52 G C 1.231 176.242 174.900 0.186 0.000 1.168 52 G CA 0.675 45.844 45.100 0.115 0.000 0.771 52 G HN 0.382 nan 8.290 nan 0.000 0.551 53 E N 0.473 120.752 120.200 0.131 0.000 2.106 53 E HA -0.086 4.269 4.350 0.009 0.000 0.192 53 E C 2.673 179.369 176.600 0.160 0.000 0.984 53 E CA 0.763 57.238 56.400 0.126 0.000 0.806 53 E CB -0.360 29.387 29.700 0.080 0.000 0.750 53 E HN 0.583 nan 8.360 nan 0.000 0.458 54 Q N -0.203 119.697 119.800 0.167 0.000 2.084 54 Q HA -0.154 4.191 4.340 0.009 0.000 0.202 54 Q C 2.059 178.224 176.000 0.274 0.000 0.978 54 Q CA 1.360 57.275 55.803 0.186 0.000 0.844 54 Q CB -0.322 28.509 28.738 0.155 0.000 0.898 54 Q HN 0.226 nan 8.270 nan 0.000 0.426 55 F N 1.124 121.186 119.950 0.186 0.000 2.091 55 F HA -0.249 4.283 4.527 0.009 0.000 0.299 55 F C 1.731 177.752 175.800 0.369 0.000 1.103 55 F CA 1.409 59.578 58.000 0.283 0.000 1.228 55 F CB -0.144 38.964 39.000 0.180 0.000 0.984 55 F HN -0.021 nan 8.300 nan 0.000 0.477 56 L N -0.152 121.230 121.223 0.265 0.000 2.083 56 L HA -0.198 4.147 4.340 0.009 0.000 0.209 56 L C 2.778 179.699 176.870 0.085 0.000 1.083 56 L CA 1.095 56.023 54.840 0.147 0.000 0.752 56 L CB -1.105 41.061 42.059 0.179 0.000 0.899 56 L HN 0.297 nan 8.230 nan 0.000 0.433 57 A N -0.606 122.281 122.820 0.112 0.000 1.898 57 A HA -0.258 4.067 4.320 0.009 0.000 0.216 57 A C 1.979 179.627 177.584 0.106 0.000 1.181 57 A CA 1.341 53.431 52.037 0.088 0.000 0.620 57 A CB -0.957 18.101 19.000 0.096 0.000 0.819 57 A HN 0.624 nan 8.150 nan 0.000 0.442 58 W N -0.242 121.063 121.300 0.010 0.000 2.354 58 W HA -0.207 4.458 4.660 0.008 0.000 0.315 58 W C 2.214 178.756 176.519 0.040 0.000 1.206 58 W CA 1.811 59.181 57.345 0.042 0.000 1.290 58 W CB -0.613 28.848 29.460 0.002 0.000 1.152 58 W HN 0.504 nan 8.180 nan 0.000 0.489 59 W N 1.890 122.815 121.300 -0.625 0.000 2.338 59 W HA -0.316 4.349 4.660 0.009 0.000 0.304 59 W C 2.000 178.244 176.519 -0.459 0.000 1.212 59 W CA 1.939 58.765 57.345 -0.865 0.000 1.264 59 W CB -1.049 27.965 29.460 -0.744 0.000 1.142 59 W HN 0.082 nan 8.180 nan 0.000 0.512 60 N N 0.027 118.503 118.700 -0.373 0.000 2.061 60 N HA -0.320 4.425 4.740 0.009 0.000 0.193 60 N C 1.860 177.182 175.510 -0.313 0.000 1.030 60 N CA 2.403 55.250 53.050 -0.339 0.000 0.856 60 N CB -1.241 37.172 38.487 -0.124 0.000 1.023 60 N HN 0.193 nan 8.380 nan 0.000 0.424 61 Y N -0.019 120.052 120.300 -0.382 0.000 2.153 61 Y HA -0.025 4.530 4.550 0.008 0.000 0.289 61 Y C 2.038 177.691 175.900 -0.412 0.000 1.127 61 Y CA 1.159 59.069 58.100 -0.316 0.000 1.131 61 Y CB -1.280 37.059 38.460 -0.201 0.000 0.995 61 Y HN 0.157 nan 8.280 nan 0.000 0.505 62 F N 1.406 120.847 119.950 -0.848 0.000 2.091 62 F HA -0.303 4.229 4.527 0.009 0.000 0.299 62 F C 2.320 177.656 175.800 -0.773 0.000 1.103 62 F CA 2.405 59.849 58.000 -0.925 0.000 1.228 62 F CB -0.784 37.474 39.000 -1.236 0.000 0.984 62 F HN 0.186 nan 8.300 nan 0.000 0.477 63 N N 0.352 118.551 118.700 -0.834 0.000 2.120 63 N HA -0.194 4.551 4.740 0.009 0.000 0.188 63 N C 1.783 176.986 175.510 -0.512 0.000 1.024 63 N CA 1.480 54.016 53.050 -0.857 0.000 0.852 63 N CB -0.474 37.136 38.487 -1.462 0.000 1.003 63 N HN 0.383 nan 8.380 nan 0.000 0.424 64 L N -0.159 120.802 121.223 -0.438 0.000 2.046 64 L HA 0.019 4.364 4.340 0.009 0.000 0.208 64 L C 1.990 178.698 176.870 -0.270 0.000 1.077 64 L CA 1.338 56.014 54.840 -0.273 0.000 0.747 64 L CB -0.775 41.188 42.059 -0.160 0.000 0.896 64 L HN 0.285 nan 8.230 nan 0.000 0.432 65 L N -1.604 119.394 121.223 -0.375 0.000 2.131 65 L HA -0.071 4.274 4.340 0.009 0.000 0.206 65 L C 2.010 178.659 176.870 -0.368 0.000 1.087 65 L CA 1.543 56.163 54.840 -0.368 0.000 0.767 65 L CB -0.307 41.411 42.059 -0.569 0.000 0.917 65 L HN 0.197 nan 8.230 nan 0.000 0.441 66 L N -1.134 119.790 121.223 -0.499 0.000 2.316 66 L HA 0.120 4.465 4.340 0.009 0.000 0.207 66 L C 1.609 178.365 176.870 -0.191 0.000 1.070 66 L CA 0.806 55.420 54.840 -0.377 0.000 0.820 66 L CB -0.908 40.788 42.059 -0.604 0.000 0.992 66 L HN 0.352 nan 8.230 nan 0.000 0.466 67 N N -0.593 118.000 118.700 -0.179 0.000 2.397 67 N HA 0.062 4.807 4.740 0.009 0.000 0.190 67 N C 0.440 175.904 175.510 -0.077 0.000 1.099 67 N CA 0.244 53.264 53.050 -0.051 0.000 0.876 67 N CB 1.075 39.580 38.487 0.031 0.000 1.143 67 N HN 0.230 nan 8.380 nan 0.000 0.468 68 K N 1.503 121.823 120.400 -0.133 0.000 2.106 68 K HA 0.160 4.485 4.320 0.009 0.000 0.246 68 K C 0.253 176.772 176.600 -0.136 0.000 0.987 68 K CA -0.610 55.607 56.287 -0.118 0.000 0.904 68 K CB 1.354 33.774 32.500 -0.133 0.000 1.071 68 K HN 0.158 nan 8.250 nan 0.000 0.453 69 E N 0.317 120.438 120.200 -0.131 0.000 2.413 69 E HA 0.199 4.554 4.350 0.009 0.000 0.263 69 E C -0.092 176.373 176.600 -0.225 0.000 1.015 69 E CA -0.288 56.014 56.400 -0.164 0.000 0.916 69 E CB 0.727 30.336 29.700 -0.151 0.000 0.947 69 E HN 0.688 nan 8.360 nan 0.000 0.440 70 G N 1.795 110.431 108.800 -0.272 0.000 3.008 70 G HA2 0.163 4.128 3.960 0.009 0.000 0.148 70 G HA3 0.163 4.128 3.960 0.009 0.000 0.148 70 G C -0.609 173.988 174.900 -0.503 0.000 1.184 70 G CA -0.404 44.452 45.100 -0.406 0.000 1.087 70 G HN 0.558 nan 8.290 nan 0.000 0.602 71 Y N -0.040 120.220 120.300 -0.066 0.000 2.444 71 Y HA 0.533 5.088 4.550 0.009 0.000 0.252 71 Y C 0.936 176.806 175.900 -0.050 0.000 1.091 71 Y CA -0.128 57.943 58.100 -0.049 0.000 1.276 71 Y CB 0.525 38.978 38.460 -0.012 0.000 1.170 71 Y HN -0.036 nan 8.280 nan 0.000 0.517 72 L N 0.327 121.582 121.223 0.053 0.000 2.334 72 L HA 0.453 4.798 4.340 0.009 0.000 0.272 72 L C 0.512 177.338 176.870 -0.073 0.000 1.020 72 L CA -1.076 53.758 54.840 -0.010 0.000 0.812 72 L CB 1.611 43.660 42.059 -0.017 0.000 1.264 72 L HN 0.010 nan 8.230 nan 0.000 0.439 73 T N -2.837 111.664 114.554 -0.088 0.000 2.828 73 T HA 0.128 4.483 4.350 0.009 0.000 0.290 73 T C 0.939 175.505 174.700 -0.223 0.000 1.019 73 T CA -0.681 61.336 62.100 -0.140 0.000 1.031 73 T CB 0.751 69.554 68.868 -0.109 0.000 1.001 73 T HN 0.483 nan 8.240 nan 0.000 0.531 74 N N 0.867 119.336 118.700 -0.386 0.000 2.166 74 N HA -0.093 4.652 4.740 0.009 0.000 0.186 74 N C 2.216 177.405 175.510 -0.535 0.000 1.019 74 N CA 1.426 54.077 53.050 -0.666 0.000 0.856 74 N CB -0.978 36.609 38.487 -1.500 0.000 0.993 74 N HN 0.834 nan 8.380 nan 0.000 0.426 75 A N 1.360 123.981 122.820 -0.332 0.000 1.908 75 A HA -0.169 4.156 4.320 0.009 0.000 0.218 75 A C 2.145 179.696 177.584 -0.055 0.000 1.181 75 A CA 1.486 53.479 52.037 -0.073 0.000 0.627 75 A CB -0.512 18.496 19.000 0.013 0.000 0.818 75 A HN 0.338 nan 8.150 nan 0.000 0.445 76 E N -0.660 119.492 120.200 -0.081 0.000 2.047 76 E HA -0.170 4.185 4.350 0.009 0.000 0.191 76 E C 2.364 178.922 176.600 -0.070 0.000 0.987 76 E CA 1.146 57.508 56.400 -0.063 0.000 0.799 76 E CB -0.142 29.523 29.700 -0.058 0.000 0.752 76 E HN 0.549 nan 8.360 nan 0.000 0.449 77 R N 0.672 121.118 120.500 -0.091 0.000 2.081 77 R HA -0.110 4.235 4.340 0.009 0.000 0.235 77 R C 2.162 178.420 176.300 -0.070 0.000 1.131 77 R CA 1.096 57.152 56.100 -0.074 0.000 0.960 77 R CB -0.051 30.196 30.300 -0.088 0.000 0.856 77 R HN 0.098 nan 8.270 nan 0.000 0.436 78 E N 0.765 120.944 120.200 -0.035 0.000 2.208 78 E HA -0.143 4.212 4.350 0.009 0.000 0.193 78 E C 1.985 178.561 176.600 -0.040 0.000 0.988 78 E CA 0.528 56.941 56.400 0.021 0.000 0.828 78 E CB -0.153 29.664 29.700 0.195 0.000 0.763 78 E HN 0.196 nan 8.360 nan 0.000 0.478 79 L N 0.720 121.923 121.223 -0.034 0.000 2.012 79 L HA -0.184 4.161 4.340 0.009 0.000 0.210 79 L C 2.281 179.089 176.870 -0.104 0.000 1.073 79 L CA 1.324 56.137 54.840 -0.045 0.000 0.748 79 L CB -0.364 41.674 42.059 -0.036 0.000 0.891 79 L HN -0.102 nan 8.230 nan 0.000 0.431 80 V N 0.060 119.896 119.914 -0.130 0.000 2.295 80 V HA -0.301 3.825 4.120 0.009 0.000 0.246 80 V C 2.811 178.737 176.094 -0.281 0.000 1.049 80 V CA 1.661 63.869 62.300 -0.154 0.000 1.024 80 V CB -1.366 30.404 31.823 -0.088 0.000 0.648 80 V HN 0.631 nan 8.190 nan 0.000 0.447 81 A N -0.246 122.272 122.820 -0.503 0.000 1.917 81 A HA -0.197 4.128 4.320 0.009 0.000 0.219 81 A C 2.402 179.629 177.584 -0.595 0.000 1.182 81 A CA 2.356 53.709 52.037 -1.141 0.000 0.633 81 A CB -0.751 17.386 19.000 -1.439 0.000 0.819 81 A HN 0.346 nan 8.150 nan 0.000 0.448 82 V N -0.587 119.159 119.914 -0.281 0.000 2.358 82 V HA -0.197 3.928 4.120 0.009 0.000 0.246 82 V C 2.584 178.635 176.094 -0.072 0.000 1.047 82 V CA 1.815 64.046 62.300 -0.115 0.000 1.035 82 V CB -0.605 31.200 31.823 -0.031 0.000 0.658 82 V HN 0.380 nan 8.190 nan 0.000 0.452 83 V N -0.222 119.648 119.914 -0.072 0.000 2.261 83 V HA -0.232 3.893 4.120 0.009 0.000 0.246 83 V C 2.420 178.502 176.094 -0.020 0.000 1.047 83 V CA 2.073 64.365 62.300 -0.013 0.000 1.015 83 V CB -0.501 31.289 31.823 -0.055 0.000 0.642 83 V HN 0.395 nan 8.190 nan 0.000 0.446 84 V N -0.045 119.827 119.914 -0.070 0.000 2.295 84 V HA -0.238 3.888 4.120 0.009 0.000 0.246 84 V C 2.542 178.639 176.094 0.005 0.000 1.049 84 V CA 2.399 64.685 62.300 -0.022 0.000 1.024 84 V CB -0.746 31.085 31.823 0.014 0.000 0.648 84 V HN 0.561 nan 8.190 nan 0.000 0.447 85 S N 0.507 116.191 115.700 -0.027 0.000 2.402 85 S HA -0.092 4.383 4.470 0.009 0.000 0.229 85 S C 2.044 176.663 174.600 0.032 0.000 1.021 85 S CA 1.213 59.430 58.200 0.028 0.000 0.974 85 S CB -0.576 62.636 63.200 0.020 0.000 0.800 85 S HN 0.696 nan 8.310 nan 0.000 0.484 86 G N 1.503 110.315 108.800 0.020 0.000 2.404 86 G HA2 -0.141 3.824 3.960 0.009 0.000 0.215 86 G HA3 -0.141 3.824 3.960 0.009 0.000 0.215 86 G C 1.454 176.376 174.900 0.036 0.000 1.174 86 G CA 0.882 46.002 45.100 0.034 0.000 0.780 86 G HN 0.409 nan 8.290 nan 0.000 0.537 87 V N 1.742 121.678 119.914 0.036 0.000 2.287 87 V HA -0.190 3.935 4.120 0.009 0.000 0.248 87 V C 2.389 178.494 176.094 0.018 0.000 1.053 87 V CA 1.906 64.222 62.300 0.026 0.000 1.027 87 V CB -0.405 31.428 31.823 0.016 0.000 0.646 87 V HN 0.334 nan 8.190 nan 0.000 0.447 88 N N -0.117 118.598 118.700 0.025 0.000 2.467 88 N HA 0.006 4.751 4.740 0.009 0.000 0.184 88 N C 0.559 176.089 175.510 0.034 0.000 1.106 88 N CA 0.133 53.199 53.050 0.027 0.000 0.892 88 N CB -0.158 38.353 38.487 0.040 0.000 0.969 88 N HN 0.468 nan 8.380 nan 0.000 0.454 89 R N -0.499 120.024 120.500 0.038 0.000 3.333 89 R HA -0.174 4.171 4.340 0.009 0.000 0.256 89 R C -0.494 175.837 176.300 0.053 0.000 1.010 89 R CA 0.209 56.334 56.100 0.042 0.000 0.680 89 R CB -2.631 27.689 30.300 0.034 0.000 1.102 89 R HN 0.214 nan 8.270 nan 0.000 0.440 90 C N 1.001 120.342 119.300 0.068 0.000 2.303 90 C HA 0.283 4.748 4.460 0.009 0.000 0.341 90 C C 2.011 177.067 174.990 0.109 0.000 1.244 90 C CA -0.735 58.339 59.018 0.093 0.000 1.765 90 C CB -0.031 27.783 27.740 0.123 0.000 2.379 90 C HN 0.634 nan 8.230 nan 0.000 0.530 91 L N 6.100 127.392 121.223 0.115 0.000 2.027 91 L HA 0.006 4.351 4.340 0.009 0.000 0.206 91 L C 1.929 178.859 176.870 0.101 0.000 1.074 91 L CA 2.063 56.966 54.840 0.106 0.000 0.745 91 L CB -1.180 40.953 42.059 0.124 0.000 0.898 91 L HN 0.874 nan 8.230 nan 0.000 0.433 92 Y N -0.273 120.075 120.300 0.080 0.000 2.081 92 Y HA -0.361 4.194 4.550 0.008 0.000 0.280 92 Y C 2.645 178.578 175.900 0.055 0.000 1.163 92 Y CA 2.213 60.360 58.100 0.078 0.000 1.135 92 Y CB -0.762 37.800 38.460 0.170 0.000 0.970 92 Y HN 0.343 nan 8.280 nan 0.000 0.498 93 C N -0.177 119.342 119.300 0.364 0.000 2.446 93 C HA -0.041 4.424 4.460 0.009 0.000 0.277 93 C C 3.029 178.142 174.990 0.205 0.000 1.275 93 C CA 0.826 60.092 59.018 0.413 0.000 1.727 93 C CB -1.762 26.255 27.740 0.461 0.000 2.010 93 C HN 0.726 nan 8.230 nan 0.000 0.486 94 A N 0.605 123.477 122.820 0.087 0.000 1.883 94 A HA -0.142 4.184 4.320 0.009 0.000 0.217 94 A C 2.302 179.838 177.584 -0.081 0.000 1.186 94 A CA 2.431 54.476 52.037 0.013 0.000 0.624 94 A CB -0.823 18.187 19.000 0.016 0.000 0.822 94 A HN 0.369 nan 8.150 nan 0.000 0.444 95 V N 0.668 120.463 119.914 -0.199 0.000 2.323 95 V HA -0.206 3.919 4.120 0.009 0.000 0.244 95 V C 3.023 178.836 176.094 -0.468 0.000 1.041 95 V CA 2.379 64.445 62.300 -0.391 0.000 1.025 95 V CB -0.776 30.659 31.823 -0.646 0.000 0.656 95 V HN 0.821 nan 8.190 nan 0.000 0.451 96 S N -0.814 114.496 115.700 -0.651 0.000 2.371 96 S HA -0.196 4.279 4.470 0.009 0.000 0.224 96 S C 1.897 176.137 174.600 -0.600 0.000 1.029 96 S CA 1.173 58.736 58.200 -1.061 0.000 0.978 96 S CB -0.623 61.731 63.200 -1.410 0.000 0.833 96 S HN 0.697 nan 8.310 nan 0.000 0.466 97 H N 1.109 120.084 119.070 -0.159 0.000 2.502 97 H HA 0.161 4.723 4.556 0.009 0.000 0.283 97 H C 2.472 177.776 175.328 -0.040 0.000 1.015 97 H CA 0.894 56.923 56.048 -0.032 0.000 1.298 97 H CB -0.639 29.099 29.762 -0.039 0.000 1.411 97 H HN 0.588 nan 8.280 nan 0.000 0.556 98 G N 1.012 109.805 108.800 -0.010 0.000 2.421 98 G HA2 -0.251 3.714 3.960 0.009 0.000 0.216 98 G HA3 -0.251 3.714 3.960 0.009 0.000 0.216 98 G C 2.006 176.900 174.900 -0.010 0.000 1.171 98 G CA 1.116 46.209 45.100 -0.011 0.000 0.775 98 G HN 0.455 nan 8.290 nan 0.000 0.543 99 A N 1.237 124.031 122.820 -0.042 0.000 1.908 99 A HA 0.165 4.490 4.320 0.009 0.000 0.218 99 A C 2.836 180.422 177.584 0.003 0.000 1.181 99 A CA 2.534 54.576 52.037 0.009 0.000 0.627 99 A CB -0.880 18.187 19.000 0.111 0.000 0.818 99 A HN 0.857 nan 8.150 nan 0.000 0.445 100 A N -0.717 122.113 122.820 0.016 0.000 1.877 100 A HA -0.038 4.287 4.320 0.009 0.000 0.216 100 A C 2.145 179.801 177.584 0.120 0.000 1.186 100 A CA 1.762 53.830 52.037 0.051 0.000 0.620 100 A CB -0.640 18.491 19.000 0.219 0.000 0.822 100 A HN 0.672 nan 8.150 nan 0.000 0.443 101 L N -0.075 121.246 121.223 0.163 0.000 2.046 101 L HA -0.124 4.221 4.340 0.009 0.000 0.208 101 L C 2.480 179.412 176.870 0.104 0.000 1.077 101 L CA 1.828 56.773 54.840 0.176 0.000 0.747 101 L CB -0.543 41.584 42.059 0.113 0.000 0.896 101 L HN 0.343 nan 8.230 nan 0.000 0.432 102 R N -0.690 119.837 120.500 0.044 0.000 2.091 102 R HA -0.211 4.134 4.340 0.009 0.000 0.238 102 R C 2.201 178.494 176.300 -0.012 0.000 1.136 102 R CA 1.554 57.667 56.100 0.021 0.000 0.959 102 R CB -0.361 29.944 30.300 0.009 0.000 0.856 102 R HN 0.366 nan 8.270 nan 0.000 0.437 103 E N 0.274 120.419 120.200 -0.092 0.000 2.031 103 E HA -0.154 4.201 4.350 0.009 0.000 0.193 103 E C 1.542 178.024 176.600 -0.197 0.000 0.994 103 E CA 1.459 57.731 56.400 -0.214 0.000 0.800 103 E CB -0.118 29.334 29.700 -0.413 0.000 0.752 103 E HN 0.172 nan 8.360 nan 0.000 0.447 104 F N -0.127 119.849 119.950 0.042 0.000 2.325 104 F HA 0.040 4.572 4.527 0.009 0.000 0.299 104 F C 1.938 177.756 175.800 0.029 0.000 1.090 104 F CA 0.646 58.668 58.000 0.036 0.000 1.392 104 F CB -0.214 38.808 39.000 0.037 0.000 1.053 104 F HN 0.039 nan 8.300 nan 0.000 0.521 105 L N -0.836 120.499 121.223 0.186 0.000 2.341 105 L HA 0.138 4.483 4.340 0.009 0.000 0.214 105 L C 1.868 178.785 176.870 0.077 0.000 1.115 105 L CA 0.745 55.655 54.840 0.116 0.000 0.820 105 L CB -0.980 41.135 42.059 0.092 0.000 0.944 105 L HN 0.337 nan 8.230 nan 0.000 0.452 106 G N 0.799 109.633 108.800 0.057 0.000 2.258 106 G HA2 -0.313 3.652 3.960 0.009 0.000 0.274 106 G HA3 -0.313 3.652 3.960 0.009 0.000 0.274 106 G C -0.038 174.881 174.900 0.032 0.000 1.021 106 G CA 0.754 45.874 45.100 0.033 0.000 0.798 106 G HN 0.445 nan 8.290 nan 0.000 0.507 107 D N -1.016 119.406 120.400 0.036 0.000 2.381 107 D HA 0.396 5.041 4.640 0.009 0.000 0.245 107 D C -1.051 175.271 176.300 0.036 0.000 1.297 107 D CA -1.634 52.387 54.000 0.035 0.000 0.931 107 D CB 1.125 41.949 40.800 0.041 0.000 1.334 107 D HN 0.046 nan 8.370 nan 0.000 0.535 108 P HA -0.185 nan 4.420 nan 0.000 0.215 108 P C 1.445 178.764 177.300 0.032 0.000 1.153 108 P CA 1.356 64.472 63.100 0.028 0.000 0.853 108 P CB 0.182 31.896 31.700 0.022 0.000 0.788 109 Q N 0.310 120.129 119.800 0.032 0.000 2.123 109 Q HA -0.169 4.176 4.340 0.009 0.000 0.199 109 Q C 2.215 178.240 176.000 0.042 0.000 0.966 109 Q CA 1.344 57.168 55.803 0.034 0.000 0.845 109 Q CB -0.701 28.055 28.738 0.030 0.000 0.907 109 Q HN 0.123 nan 8.270 nan 0.000 0.439 110 K N 0.740 121.167 120.400 0.045 0.000 2.063 110 K HA -0.163 4.162 4.320 0.009 0.000 0.208 110 K C 2.132 178.767 176.600 0.059 0.000 1.048 110 K CA 1.422 57.742 56.287 0.054 0.000 0.928 110 K CB -0.314 32.219 32.500 0.055 0.000 0.713 110 K HN 0.327 nan 8.250 nan 0.000 0.442 111 A N 1.372 124.224 122.820 0.053 0.000 1.902 111 A HA -0.188 4.137 4.320 0.009 0.000 0.217 111 A C 1.689 179.303 177.584 0.049 0.000 1.181 111 A CA 2.003 54.072 52.037 0.053 0.000 0.623 111 A CB -0.606 18.423 19.000 0.049 0.000 0.818 111 A HN 0.380 nan 8.150 nan 0.000 0.443 112 D N 0.084 120.511 120.400 0.045 0.000 2.144 112 D HA -0.064 4.581 4.640 0.009 0.000 0.199 112 D C 2.199 178.529 176.300 0.050 0.000 0.984 112 D CA 1.540 55.566 54.000 0.043 0.000 0.834 112 D CB -0.386 40.438 40.800 0.039 0.000 0.955 112 D HN 0.428 nan 8.370 nan 0.000 0.465 113 A N 0.427 123.281 122.820 0.056 0.000 1.898 113 A HA -0.108 4.217 4.320 0.009 0.000 0.216 113 A C 2.495 180.126 177.584 0.077 0.000 1.181 113 A CA 1.061 53.137 52.037 0.066 0.000 0.620 113 A CB -0.655 18.387 19.000 0.070 0.000 0.819 113 A HN 0.143 nan 8.150 nan 0.000 0.442 114 V N 0.082 120.047 119.914 0.086 0.000 2.392 114 V HA -0.275 3.850 4.120 0.009 0.000 0.249 114 V C 3.014 179.164 176.094 0.093 0.000 1.059 114 V CA 1.861 64.227 62.300 0.111 0.000 1.051 114 V CB -1.323 30.561 31.823 0.102 0.000 0.658 114 V HN 0.603 nan 8.190 nan 0.000 0.455 115 A N -0.341 122.517 122.820 0.064 0.000 1.978 115 A HA -0.141 4.184 4.320 0.009 0.000 0.220 115 A C 2.343 179.958 177.584 0.052 0.000 1.170 115 A CA 2.199 54.267 52.037 0.051 0.000 0.636 115 A CB -0.480 18.543 19.000 0.038 0.000 0.810 115 A HN 0.377 nan 8.150 nan 0.000 0.448 116 V N -0.492 119.454 119.914 0.052 0.000 2.283 116 V HA 0.045 4.171 4.120 0.009 0.000 0.239 116 V C 0.720 176.828 176.094 0.022 0.000 1.035 116 V CA 1.511 63.837 62.300 0.043 0.000 1.018 116 V CB -0.472 31.381 31.823 0.051 0.000 0.658 116 V HN 0.680 nan 8.190 nan 0.000 0.459 117 N N -0.321 118.379 118.700 0.000 0.000 2.752 117 N HA 0.043 4.788 4.740 0.009 0.000 0.268 117 N C 0.265 175.650 175.510 -0.208 0.000 1.190 117 N CA -0.481 52.474 53.050 -0.159 0.000 0.897 117 N CB 0.807 39.146 38.487 -0.246 0.000 1.515 117 N HN 0.412 nan 8.380 nan 0.000 0.567 118 W N 3.965 125.207 121.300 -0.097 0.000 2.364 118 W HA -0.106 4.555 4.660 0.002 0.000 0.281 118 W C 0.713 177.170 176.519 -0.105 0.000 1.219 118 W CA 0.349 57.651 57.345 -0.072 0.000 1.220 118 W CB -0.523 28.906 29.460 -0.051 0.000 1.127 118 W HN 0.405 nan 8.180 nan 0.000 0.556 119 R N 0.196 120.092 120.500 -1.007 0.000 2.193 119 R HA -0.124 4.221 4.340 0.009 0.000 0.229 119 R C 1.273 177.338 176.300 -0.391 0.000 1.110 119 R CA 1.741 57.280 56.100 -0.935 0.000 0.988 119 R CB -0.587 28.946 30.300 -1.278 0.000 0.871 119 R HN 0.496 nan 8.270 nan 0.000 0.458 120 H N -1.615 117.360 119.070 -0.158 0.000 2.594 120 H HA 0.306 4.867 4.556 0.008 0.000 0.279 120 H C 0.953 176.275 175.328 -0.009 0.000 1.042 120 H CA -0.033 55.972 56.048 -0.072 0.000 1.177 120 H CB 0.914 30.627 29.762 -0.082 0.000 1.524 120 H HN 0.163 nan 8.280 nan 0.000 0.537 121 A N 0.690 123.577 122.820 0.111 0.000 2.308 121 A HA 0.043 4.368 4.320 0.009 0.000 0.217 121 A C 0.347 177.991 177.584 0.100 0.000 1.216 121 A CA 0.249 52.352 52.037 0.109 0.000 0.864 121 A CB 0.067 19.141 19.000 0.123 0.000 0.902 121 A HN 0.419 nan 8.150 nan 0.000 0.499 122 D N -0.720 119.741 120.400 0.101 0.000 2.746 122 D HA -0.134 4.511 4.640 0.009 0.000 0.241 122 D C -0.397 175.955 176.300 0.086 0.000 1.140 122 D CA 0.553 54.605 54.000 0.085 0.000 0.707 122 D CB -1.685 39.154 40.800 0.065 0.000 1.034 122 D HN 0.448 nan 8.370 nan 0.000 0.423 123 L N 0.077 121.365 121.223 0.109 0.000 2.416 123 L HA 0.489 4.834 4.340 0.009 0.000 0.262 123 L C 1.714 178.630 176.870 0.077 0.000 1.093 123 L CA -0.430 54.468 54.840 0.097 0.000 0.801 123 L CB 0.990 43.125 42.059 0.127 0.000 1.191 123 L HN 0.294 nan 8.230 nan 0.000 0.459 124 T N -2.620 111.966 114.554 0.054 0.000 2.748 124 T HA -0.023 4.332 4.350 0.009 0.000 0.304 124 T C 1.083 175.807 174.700 0.039 0.000 1.041 124 T CA -0.414 61.711 62.100 0.040 0.000 1.033 124 T CB 1.093 69.976 68.868 0.026 0.000 0.995 124 T HN 0.533 nan 8.240 nan 0.000 0.536 125 E N 0.154 120.373 120.200 0.032 0.000 2.085 125 E HA -0.148 4.207 4.350 0.009 0.000 0.194 125 E C 2.363 178.966 176.600 0.004 0.000 0.994 125 E CA 1.551 57.966 56.400 0.026 0.000 0.801 125 E CB -0.444 29.268 29.700 0.020 0.000 0.743 125 E HN 0.744 nan 8.360 nan 0.000 0.453 126 R N 0.310 120.807 120.500 -0.005 0.000 2.073 126 R HA -0.150 4.195 4.340 0.009 0.000 0.234 126 R C 2.423 178.699 176.300 -0.040 0.000 1.134 126 R CA 1.936 58.021 56.100 -0.024 0.000 0.952 126 R CB -0.153 30.135 30.300 -0.020 0.000 0.850 126 R HN 0.361 nan 8.270 nan 0.000 0.433 127 E N 0.080 120.265 120.200 -0.025 0.000 2.077 127 E HA -0.241 4.114 4.350 0.009 0.000 0.193 127 E C 2.208 178.755 176.600 -0.089 0.000 0.989 127 E CA 1.447 57.822 56.400 -0.041 0.000 0.800 127 E CB -0.007 29.693 29.700 -0.001 0.000 0.746 127 E HN 0.469 nan 8.360 nan 0.000 0.452 128 Q N 0.189 119.965 119.800 -0.040 0.000 2.061 128 Q HA -0.200 4.145 4.340 0.009 0.000 0.204 128 Q C 2.274 178.131 176.000 -0.238 0.000 0.984 128 Q CA 1.445 57.202 55.803 -0.077 0.000 0.846 128 Q CB -0.225 28.574 28.738 0.103 0.000 0.902 128 Q HN 0.256 nan 8.270 nan 0.000 0.421 129 A N 0.908 123.654 122.820 -0.124 0.000 1.883 129 A HA -0.194 4.131 4.320 0.009 0.000 0.217 129 A C 2.085 179.579 177.584 -0.149 0.000 1.186 129 A CA 1.293 53.261 52.037 -0.115 0.000 0.624 129 A CB -0.788 18.169 19.000 -0.071 0.000 0.822 129 A HN 0.297 nan 8.150 nan 0.000 0.444 130 L N -0.877 120.255 121.223 -0.152 0.000 2.017 130 L HA -0.216 4.129 4.340 0.009 0.000 0.208 130 L C 3.141 179.870 176.870 -0.237 0.000 1.073 130 L CA 1.237 55.996 54.840 -0.134 0.000 0.745 130 L CB -0.695 41.298 42.059 -0.110 0.000 0.894 130 L HN 0.446 nan 8.230 nan 0.000 0.432 131 A N 0.063 122.615 122.820 -0.448 0.000 1.877 131 A HA -0.176 4.149 4.320 0.009 0.000 0.216 131 A C 2.546 179.523 177.584 -1.012 0.000 1.186 131 A CA 1.834 53.399 52.037 -0.787 0.000 0.620 131 A CB -0.825 17.525 19.000 -1.084 0.000 0.822 131 A HN 0.405 nan 8.150 nan 0.000 0.443 132 A N -1.680 120.478 122.820 -1.103 0.000 1.908 132 A HA -0.153 4.172 4.320 0.009 0.000 0.218 132 A C 2.192 179.664 177.584 -0.186 0.000 1.181 132 A CA 1.807 53.481 52.037 -0.604 0.000 0.627 132 A CB -0.810 18.015 19.000 -0.291 0.000 0.818 132 A HN 0.736 nan 8.150 nan 0.000 0.445 133 Y N 0.344 120.501 120.300 -0.239 0.000 2.263 133 Y HA 0.062 4.615 4.550 0.005 0.000 0.292 133 Y C 2.635 178.471 175.900 -0.107 0.000 1.130 133 Y CA 0.832 58.859 58.100 -0.122 0.000 1.179 133 Y CB -0.471 37.927 38.460 -0.103 0.000 0.998 133 Y HN 0.313 nan 8.280 nan 0.000 0.532 134 A N 0.245 122.988 122.820 -0.128 0.000 1.883 134 A HA -0.282 4.043 4.320 0.009 0.000 0.217 134 A C 2.213 179.696 177.584 -0.168 0.000 1.186 134 A CA 2.082 54.029 52.037 -0.149 0.000 0.624 134 A CB -0.947 17.980 19.000 -0.123 0.000 0.822 134 A HN 0.639 nan 8.150 nan 0.000 0.444 135 E N -0.298 119.815 120.200 -0.144 0.000 2.072 135 E HA -0.228 4.127 4.350 0.009 0.000 0.191 135 E C 2.090 178.630 176.600 -0.101 0.000 0.985 135 E CA 1.476 57.845 56.400 -0.052 0.000 0.801 135 E CB -0.152 29.624 29.700 0.126 0.000 0.750 135 E HN 0.614 nan 8.360 nan 0.000 0.452 136 K N 0.111 120.443 120.400 -0.112 0.000 2.026 136 K HA -0.176 4.149 4.320 0.009 0.000 0.208 136 K C 2.187 178.674 176.600 -0.189 0.000 1.048 136 K CA 1.257 57.489 56.287 -0.092 0.000 0.929 136 K CB -0.151 32.317 32.500 -0.054 0.000 0.713 136 K HN 0.182 nan 8.250 nan 0.000 0.439 137 L N 1.008 122.026 121.223 -0.343 0.000 2.217 137 L HA -0.067 4.278 4.340 0.009 0.000 0.211 137 L C 1.833 178.601 176.870 -0.170 0.000 1.107 137 L CA 1.733 56.393 54.840 -0.300 0.000 0.783 137 L CB -0.464 41.325 42.059 -0.450 0.000 0.919 137 L HN 0.167 nan 8.230 nan 0.000 0.442 138 T N -0.709 113.750 114.554 -0.159 0.000 2.770 138 T HA -0.093 4.262 4.350 0.009 0.000 0.263 138 T C 2.005 176.618 174.700 -0.145 0.000 1.039 138 T CA 1.453 63.488 62.100 -0.108 0.000 1.142 138 T CB -0.024 68.799 68.868 -0.075 0.000 0.868 138 T HN 0.328 nan 8.240 nan 0.000 0.435 139 R N -0.037 120.306 120.500 -0.261 0.000 2.100 139 R HA 0.101 4.446 4.340 0.009 0.000 0.220 139 R C 0.478 176.486 176.300 -0.487 0.000 1.091 139 R CA 0.854 56.677 56.100 -0.461 0.000 0.986 139 R CB 0.068 29.903 30.300 -0.775 0.000 0.888 139 R HN 0.504 nan 8.270 nan 0.000 0.444 140 H N -0.167 118.885 119.070 -0.030 0.000 2.535 140 H HA 0.163 4.724 4.556 0.009 0.000 0.232 140 H C -1.895 173.410 175.328 -0.037 0.000 1.405 140 H CA -1.624 54.409 56.048 -0.025 0.000 1.224 140 H CB 1.025 30.775 29.762 -0.020 0.000 1.763 140 H HN 0.071 nan 8.280 nan 0.000 0.529 141 P HA -0.188 nan 4.420 nan 0.000 0.218 141 P C 1.497 178.815 177.300 0.030 0.000 1.148 141 P CA 1.199 64.305 63.100 0.010 0.000 0.822 141 P CB 0.364 32.063 31.700 -0.002 0.000 0.784 142 A N 0.072 122.919 122.820 0.045 0.000 2.172 142 A HA -0.125 4.200 4.320 0.009 0.000 0.216 142 A C 1.934 179.538 177.584 0.034 0.000 1.154 142 A CA 1.189 53.247 52.037 0.036 0.000 0.701 142 A CB -0.833 18.187 19.000 0.034 0.000 0.789 142 A HN 0.245 nan 8.150 nan 0.000 0.465 143 E N -0.426 119.802 120.200 0.046 0.000 2.473 143 E HA 0.120 4.475 4.350 0.009 0.000 0.204 143 E C 0.344 176.966 176.600 0.036 0.000 0.994 143 E CA 0.116 56.535 56.400 0.031 0.000 0.945 143 E CB 0.560 30.267 29.700 0.011 0.000 0.990 143 E HN 0.526 nan 8.360 nan 0.000 0.493 144 V N 0.746 120.685 119.914 0.042 0.000 2.811 144 V HA 0.339 4.464 4.120 0.009 0.000 0.302 144 V C 0.210 176.342 176.094 0.063 0.000 1.063 144 V CA -0.069 62.265 62.300 0.057 0.000 1.088 144 V CB 1.006 32.852 31.823 0.040 0.000 0.982 144 V HN 0.156 nan 8.190 nan 0.000 0.485 145 T N 0.368 114.970 114.554 0.080 0.000 2.696 145 T HA 0.744 5.099 4.350 0.009 0.000 0.291 145 T C 0.918 175.655 174.700 0.062 0.000 1.095 145 T CA -0.240 61.894 62.100 0.057 0.000 1.026 145 T CB 1.355 70.246 68.868 0.038 0.000 1.390 145 T HN 1.366 nan 8.240 nan 0.000 0.513 146 A N 0.207 123.047 122.820 0.033 0.000 2.019 146 A HA 0.292 4.617 4.320 0.009 0.000 0.219 146 A C 2.523 180.113 177.584 0.009 0.000 1.164 146 A CA 2.006 54.052 52.037 0.015 0.000 0.644 146 A CB -1.552 17.449 19.000 0.001 0.000 0.805 146 A HN 1.378 nan 8.150 nan 0.000 0.449 147 A N 0.183 123.014 122.820 0.019 0.000 1.978 147 A HA -0.206 4.119 4.320 0.009 0.000 0.220 147 A C 1.649 179.246 177.584 0.022 0.000 1.170 147 A CA 1.724 53.770 52.037 0.016 0.000 0.636 147 A CB -0.507 18.506 19.000 0.021 0.000 0.810 147 A HN 0.501 nan 8.150 nan 0.000 0.448 148 D N -0.120 120.316 120.400 0.060 0.000 2.350 148 D HA -0.050 4.595 4.640 0.009 0.000 0.216 148 D C 1.648 177.919 176.300 -0.048 0.000 0.968 148 D CA 0.659 54.719 54.000 0.099 0.000 0.894 148 D CB -0.100 40.879 40.800 0.297 0.000 0.909 148 D HN 0.496 nan 8.370 nan 0.000 0.520 149 L N 0.493 121.661 121.223 -0.092 0.000 2.395 149 L HA -0.028 4.317 4.340 0.009 0.000 0.218 149 L C 2.144 178.928 176.870 -0.143 0.000 1.130 149 L CA 0.530 55.255 54.840 -0.191 0.000 0.826 149 L CB -0.166 41.811 42.059 -0.137 0.000 0.941 149 L HN -0.074 nan 8.230 nan 0.000 0.451 150 E N 0.552 120.703 120.200 -0.083 0.000 2.072 150 E HA -0.181 4.174 4.350 0.009 0.000 0.191 150 E C -0.569 175.992 176.600 -0.065 0.000 0.985 150 E CA 1.027 57.389 56.400 -0.062 0.000 0.801 150 E CB -0.764 28.916 29.700 -0.034 0.000 0.750 150 E HN 0.431 nan 8.360 nan 0.000 0.452 151 P HA -0.146 nan 4.420 nan 0.000 0.218 151 P C 1.162 178.410 177.300 -0.086 0.000 1.149 151 P CA 1.043 64.111 63.100 -0.055 0.000 0.817 151 P CB 0.048 31.730 31.700 -0.030 0.000 0.785 152 L N -1.058 120.078 121.223 -0.145 0.000 2.056 152 L HA -0.121 4.224 4.340 0.009 0.000 0.207 152 L C 2.576 179.375 176.870 -0.118 0.000 1.078 152 L CA 1.476 56.216 54.840 -0.166 0.000 0.749 152 L CB -0.682 41.210 42.059 -0.279 0.000 0.901 152 L HN -0.098 nan 8.230 nan 0.000 0.433 153 R N 0.254 120.689 120.500 -0.109 0.000 2.096 153 R HA -0.098 4.247 4.340 0.009 0.000 0.235 153 R C 2.357 178.622 176.300 -0.058 0.000 1.127 153 R CA 1.249 57.301 56.100 -0.080 0.000 0.968 153 R CB -0.464 29.791 30.300 -0.075 0.000 0.861 153 R HN 0.336 nan 8.270 nan 0.000 0.440 154 A N 1.053 123.842 122.820 -0.052 0.000 2.121 154 A HA -0.068 4.257 4.320 0.009 0.000 0.218 154 A C 1.958 179.524 177.584 -0.031 0.000 1.154 154 A CA 1.242 53.258 52.037 -0.035 0.000 0.679 154 A CB -0.135 18.849 19.000 -0.027 0.000 0.795 154 A HN 0.245 nan 8.150 nan 0.000 0.458 155 V N -4.365 115.526 119.914 -0.039 0.000 3.342 155 V HA 0.586 4.711 4.120 0.009 0.000 0.322 155 V C 1.061 177.136 176.094 -0.033 0.000 1.370 155 V CA 0.434 62.714 62.300 -0.032 0.000 1.170 155 V CB -0.801 31.001 31.823 -0.035 0.000 1.101 155 V HN 1.309 nan 8.190 nan 0.000 0.442 156 G N 0.393 109.171 108.800 -0.036 0.000 2.141 156 G HA2 -0.186 3.779 3.960 0.009 0.000 0.231 156 G HA3 -0.186 3.779 3.960 0.009 0.000 0.231 156 G C -0.375 174.505 174.900 -0.035 0.000 0.984 156 G CA 0.027 45.109 45.100 -0.030 0.000 0.660 156 G HN 0.478 nan 8.290 nan 0.000 0.525 157 L N 2.305 123.496 121.223 -0.052 0.000 2.331 157 L HA 0.525 4.870 4.340 0.009 0.000 0.278 157 L C 0.791 177.621 176.870 -0.067 0.000 1.106 157 L CA -0.137 54.668 54.840 -0.058 0.000 0.824 157 L CB 0.983 42.991 42.059 -0.085 0.000 1.142 157 L HN 0.439 nan 8.230 nan 0.000 0.443 158 D N 0.524 120.890 120.400 -0.057 0.000 2.511 158 D HA 0.103 4.748 4.640 0.009 0.000 0.276 158 D C 0.397 176.614 176.300 -0.138 0.000 1.220 158 D CA -0.443 53.511 54.000 -0.078 0.000 1.077 158 D CB 0.515 41.293 40.800 -0.036 0.000 1.126 158 D HN 0.386 nan 8.370 nan 0.000 0.583 159 D N -1.393 118.880 120.400 -0.211 0.000 2.144 159 D HA -0.146 4.500 4.640 0.009 0.000 0.200 159 D C 1.805 177.877 176.300 -0.379 0.000 0.978 159 D CA 1.129 54.950 54.000 -0.298 0.000 0.833 159 D CB -0.199 40.381 40.800 -0.367 0.000 0.961 159 D HN 0.445 nan 8.370 nan 0.000 0.470 160 H N 0.826 119.700 119.070 -0.327 0.000 2.395 160 H HA 0.011 4.572 4.556 0.009 0.000 0.299 160 H C 2.104 177.172 175.328 -0.433 0.000 1.070 160 H CA 0.835 56.523 56.048 -0.601 0.000 1.356 160 H CB 0.077 29.055 29.762 -1.306 0.000 1.401 160 H HN 0.321 nan 8.280 nan 0.000 0.524 161 Q N 0.454 120.176 119.800 -0.129 0.000 2.084 161 Q HA -0.021 4.324 4.340 0.009 0.000 0.202 161 Q C 1.200 177.166 176.000 -0.056 0.000 0.978 161 Q CA 0.493 56.279 55.803 -0.028 0.000 0.844 161 Q CB 0.199 28.935 28.738 -0.003 0.000 0.898 161 Q HN 0.345 nan 8.270 nan 0.000 0.426 165 L N 2.391 123.626 121.223 0.020 0.000 1.990 165 L HA -0.135 4.210 4.340 0.009 0.000 0.213 165 L C 2.464 179.376 176.870 0.070 0.000 1.072 165 L CA 2.672 57.531 54.840 0.032 0.000 0.755 165 L CB -0.742 41.323 42.059 0.010 0.000 0.889 165 L HN 0.384 nan 8.230 nan 0.000 0.432 166 V N -2.826 117.136 119.914 0.080 0.000 2.515 166 V HA -0.264 3.861 4.120 0.009 0.000 0.250 166 V C 2.263 178.405 176.094 0.081 0.000 1.058 166 V CA 1.768 64.137 62.300 0.116 0.000 1.064 166 V CB -1.077 30.820 31.823 0.124 0.000 0.675 166 V HN 0.661 nan 8.190 nan 0.000 0.461 167 Q N 0.268 120.107 119.800 0.064 0.000 2.084 167 Q HA -0.109 4.236 4.340 0.009 0.000 0.202 167 Q C 2.462 178.461 176.000 -0.001 0.000 0.978 167 Q CA 2.179 58.015 55.803 0.055 0.000 0.844 167 Q CB -0.349 28.431 28.738 0.071 0.000 0.898 167 Q HN 0.650 nan 8.270 nan 0.000 0.426 168 V N 0.893 120.809 119.914 0.003 0.000 2.358 168 V HA -0.250 3.875 4.120 0.009 0.000 0.246 168 V C 2.100 178.285 176.094 0.151 0.000 1.047 168 V CA 1.517 63.836 62.300 0.032 0.000 1.035 168 V CB -0.421 31.434 31.823 0.053 0.000 0.658 168 V HN 0.331 nan 8.190 nan 0.000 0.452 169 I N 0.226 120.865 120.570 0.114 0.000 2.179 169 I HA -0.054 4.121 4.170 0.009 0.000 0.242 169 I C 1.809 177.986 176.117 0.100 0.000 1.088 169 I CA 1.118 62.486 61.300 0.114 0.000 1.357 169 I CB -0.870 37.163 38.000 0.054 0.000 1.051 169 I HN 0.411 nan 8.210 nan 0.000 0.409 173 N N 1.437 120.221 118.700 0.141 0.000 2.244 173 N HA -0.069 4.676 4.740 0.009 0.000 0.183 173 N C 1.933 177.477 175.510 0.057 0.000 1.016 173 N CA 1.424 54.523 53.050 0.082 0.000 0.866 173 N CB 0.103 38.621 38.487 0.053 0.000 0.980 173 N HN 0.339 nan 8.380 nan 0.000 0.430 174 L N 1.101 122.356 121.223 0.053 0.000 2.007 174 L HA -0.132 4.213 4.340 0.009 0.000 0.205 174 L C 2.616 179.498 176.870 0.020 0.000 1.073 174 L CA 1.587 56.454 54.840 0.045 0.000 0.744 174 L CB -0.766 41.346 42.059 0.089 0.000 0.898 174 L HN 0.197 nan 8.230 nan 0.000 0.435 175 T N -2.716 111.861 114.554 0.039 0.000 2.821 175 T HA -0.137 4.218 4.350 0.009 0.000 0.267 175 T C 1.707 176.439 174.700 0.054 0.000 1.046 175 T CA 1.290 63.409 62.100 0.030 0.000 1.139 175 T CB -0.642 68.294 68.868 0.113 0.000 0.871 175 T HN 0.311 nan 8.240 nan 0.000 0.454 176 N N 1.661 120.432 118.700 0.119 0.000 2.094 176 N HA -0.053 4.692 4.740 0.009 0.000 0.191 176 N C 2.105 177.621 175.510 0.010 0.000 1.023 176 N CA 1.326 54.437 53.050 0.101 0.000 0.857 176 N CB -0.370 38.189 38.487 0.120 0.000 1.013 176 N HN 0.550 nan 8.380 nan 0.000 0.426 177 R N 0.107 120.599 120.500 -0.013 0.000 2.066 177 R HA 0.027 4.372 4.340 0.009 0.000 0.232 177 R C 2.171 178.392 176.300 -0.131 0.000 1.131 177 R CA 0.838 56.905 56.100 -0.055 0.000 0.955 177 R CB -0.448 29.833 30.300 -0.033 0.000 0.851 177 R HN 0.035 nan 8.270 nan 0.000 0.432 178 V N 0.561 120.372 119.914 -0.171 0.000 2.261 178 V HA -0.253 3.872 4.120 0.009 0.000 0.246 178 V C 2.201 177.960 176.094 -0.558 0.000 1.047 178 V CA 2.026 64.143 62.300 -0.305 0.000 1.015 178 V CB -0.421 31.227 31.823 -0.292 0.000 0.642 178 V HN 0.299 nan 8.190 nan 0.000 0.446 179 S N 0.094 115.515 115.700 -0.465 0.000 2.359 179 S HA -0.205 4.270 4.470 0.009 0.000 0.224 179 S C 2.222 176.598 174.600 -0.374 0.000 1.035 179 S CA 1.884 59.762 58.200 -0.537 0.000 1.018 179 S CB -0.329 62.843 63.200 -0.048 0.000 0.876 179 S HN 0.610 nan 8.310 nan 0.000 0.448 180 S N 1.584 117.173 115.700 -0.186 0.000 2.368 180 S HA 0.034 4.509 4.470 0.009 0.000 0.224 180 S C 2.311 176.827 174.600 -0.140 0.000 1.029 180 S CA 0.859 58.997 58.200 -0.103 0.000 0.988 180 S CB -0.548 62.628 63.200 -0.040 0.000 0.838 180 S HN 0.595 nan 8.310 nan 0.000 0.462 181 A N 1.211 123.922 122.820 -0.181 0.000 1.940 181 A HA -0.004 4.321 4.320 0.009 0.000 0.219 181 A C 1.790 179.268 177.584 -0.177 0.000 1.176 181 A CA 1.221 53.166 52.037 -0.155 0.000 0.631 181 A CB -0.521 18.388 19.000 -0.151 0.000 0.814 181 A HN 0.486 nan 8.150 nan 0.000 0.446 182 L N -1.238 119.789 121.223 -0.326 0.000 2.667 182 L HA 0.267 4.612 4.340 0.009 0.000 0.232 182 L C 1.324 178.123 176.870 -0.119 0.000 1.138 182 L CA 0.265 54.940 54.840 -0.274 0.000 0.921 182 L CB -0.186 41.604 42.059 -0.448 0.000 1.180 182 L HN 0.545 nan 8.230 nan 0.000 0.487 183 G N 0.498 109.240 108.800 -0.097 0.000 2.323 183 G HA2 -0.297 3.668 3.960 0.009 0.000 0.292 183 G HA3 -0.297 3.668 3.960 0.009 0.000 0.292 183 G C 0.002 175.039 174.900 0.227 0.000 1.040 183 G CA -0.275 44.858 45.100 0.055 0.000 0.942 183 G HN 0.104 nan 8.290 nan 0.000 0.506 184 F N -0.733 119.231 119.950 0.023 0.000 2.529 184 F HA 0.402 4.935 4.527 0.009 0.000 0.365 184 F C 0.932 176.859 175.800 0.212 0.000 1.102 184 F CA -1.185 56.835 58.000 0.034 0.000 1.271 184 F CB 1.211 40.112 39.000 -0.166 0.000 1.120 184 F HN -0.009 nan 8.300 nan 0.000 0.579 185 V N 6.014 126.178 119.914 0.416 0.000 2.384 185 V HA 0.331 4.456 4.120 0.009 0.000 0.287 185 V C -2.046 174.275 176.094 0.377 0.000 1.020 185 V CA -1.856 60.644 62.300 0.333 0.000 0.850 185 V CB 1.633 33.571 31.823 0.192 0.000 0.987 185 V HN 0.525 nan 8.190 nan 0.000 0.436 186 P HA 0.245 nan 4.420 nan 0.000 0.277 186 P C -0.683 176.675 177.300 0.097 0.000 1.240 186 P CA -0.596 62.416 63.100 -0.148 0.000 0.798 186 P CB 0.790 32.160 31.700 -0.550 0.000 0.979 187 N N 3.007 121.781 118.700 0.123 0.000 2.441 187 N HA 0.047 4.792 4.740 0.009 0.000 0.251 187 N C -1.502 173.995 175.510 -0.022 0.000 1.242 187 N CA -0.873 52.157 53.050 -0.034 0.000 0.898 187 N CB -0.751 37.542 38.487 -0.323 0.000 1.100 187 N HN 0.332 nan 8.380 nan 0.000 0.443 188 P HA -0.163 nan 4.420 nan 0.000 0.216 188 P C 0.557 177.819 177.300 -0.063 0.000 1.150 188 P CA 1.292 64.409 63.100 0.029 0.000 0.843 188 P CB 0.257 31.900 31.700 -0.094 0.000 0.787 189 E N -1.643 118.303 120.200 -0.424 0.000 2.118 189 E HA -0.207 4.148 4.350 0.009 0.000 0.195 189 E C 1.835 178.209 176.600 -0.375 0.000 0.992 189 E CA 1.184 57.255 56.400 -0.548 0.000 0.804 189 E CB -1.007 27.968 29.700 -1.207 0.000 0.741 189 E HN 0.377 nan 8.360 nan 0.000 0.458 190 Y N -0.898 119.225 120.300 -0.295 0.000 2.224 190 Y HA -0.211 4.344 4.550 0.009 0.000 0.289 190 Y C 1.775 177.557 175.900 -0.197 0.000 1.146 190 Y CA 1.128 59.082 58.100 -0.244 0.000 1.182 190 Y CB -0.639 37.604 38.460 -0.362 0.000 0.983 190 Y HN 0.185 nan 8.280 nan 0.000 0.524 191 Y N -0.506 119.798 120.300 0.005 0.000 2.333 191 Y HA -0.162 4.393 4.550 0.009 0.000 0.290 191 Y C 2.093 177.978 175.900 -0.024 0.000 1.144 191 Y CA 1.248 59.341 58.100 -0.012 0.000 1.228 191 Y CB -0.244 38.196 38.460 -0.034 0.000 0.985 191 Y HN 0.004 nan 8.280 nan 0.000 0.542 192 R N -0.367 120.194 120.500 0.101 0.000 2.290 192 R HA 0.075 4.420 4.340 0.009 0.000 0.197 192 R C 0.355 176.662 176.300 0.012 0.000 0.913 192 R CA -0.076 56.046 56.100 0.037 0.000 1.040 192 R CB 0.085 30.385 30.300 -0.000 0.000 0.992 192 R HN 0.311 nan 8.270 nan 0.000 0.500 193 Q N 0.688 120.491 119.800 0.005 0.000 2.361 193 Q HA 0.137 4.482 4.340 0.009 0.000 0.276 193 Q C 0.440 176.445 176.000 0.007 0.000 1.022 193 Q CA 0.557 56.363 55.803 0.005 0.000 0.898 193 Q CB 0.728 29.483 28.738 0.029 0.000 1.246 193 Q HN 0.346 nan 8.270 nan 0.000 0.410 194 A N 2.138 124.956 122.820 -0.004 0.000 2.799 194 A HA -0.282 4.043 4.320 0.009 0.000 0.287 194 A C -0.130 177.454 177.584 -0.000 0.000 1.484 194 A CA 1.449 53.479 52.037 -0.012 0.000 0.813 194 A CB -1.202 17.780 19.000 -0.031 0.000 1.009 194 A HN 0.718 nan 8.150 nan 0.000 0.545 195 R N 0.000 120.503 120.500 0.005 0.000 2.786 195 R HA 0.000 4.345 4.340 0.009 0.000 0.208 195 R CA 0.000 56.106 56.100 0.010 0.000 0.921 195 R CB 0.000 30.310 30.300 0.017 0.000 0.687 195 R HN 0.000 nan 8.270 nan 0.000 0.535