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 2oif_1_D DATA FIRST_RESID 9 DATA SEQUENCE VFSEEKEALV LKSWAIMKKD SANLGLRFFL KIFEIAPSAR QMFPFLRDSD DATA SEQUENCE VPLETNPKLK THAVSVFVMT CEAAAQLRKA GKITVRETTL KRLGGTHLKY DATA SEQUENCE GVADGHFEVT RFALLETIKE ALPADMWGPE MRNAWGEAYD QLVAAIKQEM DATA SEQUENCE KP 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.188 176.094 0.157 0.000 1.182 9 V CA 0.000 62.336 62.300 0.060 0.000 1.235 9 V CB 0.000 31.845 31.823 0.036 0.000 1.184 10 F N 2.014 121.927 119.950 -0.062 0.000 2.562 10 F HA 0.718 5.244 4.527 -0.002 0.000 0.319 10 F C 0.350 176.108 175.800 -0.071 0.000 1.154 10 F CA -0.291 57.663 58.000 -0.076 0.000 0.931 10 F CB 1.817 40.758 39.000 -0.098 0.000 1.198 10 F HN 0.703 nan 8.300 nan 0.000 0.444 11 S N 3.571 119.083 115.700 -0.312 0.000 2.576 11 S HA 0.074 4.542 4.470 -0.002 0.000 0.272 11 S C 1.256 175.688 174.600 -0.281 0.000 1.352 11 S CA 0.089 58.135 58.200 -0.257 0.000 1.021 11 S CB 0.966 64.020 63.200 -0.242 0.000 0.887 11 S HN 0.887 nan 8.310 nan 0.000 0.542 12 E N 1.080 121.182 120.200 -0.164 0.000 2.085 12 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 12 E C 1.567 178.070 176.600 -0.161 0.000 0.994 12 E CA 1.898 58.221 56.400 -0.128 0.000 0.801 12 E CB -0.211 29.441 29.700 -0.080 0.000 0.743 12 E HN 0.866 nan 8.360 nan 0.000 0.453 13 E N 0.712 120.802 120.200 -0.182 0.000 2.085 13 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 13 E C 1.979 178.430 176.600 -0.249 0.000 0.994 13 E CA 1.436 57.730 56.400 -0.178 0.000 0.801 13 E CB -0.092 29.512 29.700 -0.160 0.000 0.743 13 E HN 0.213 nan 8.360 nan 0.000 0.453 14 K N 0.533 120.678 120.400 -0.424 0.000 2.103 14 K HA -0.099 4.219 4.320 -0.002 0.000 0.204 14 K C 2.231 178.531 176.600 -0.498 0.000 1.052 14 K CA 1.097 57.018 56.287 -0.610 0.000 0.945 14 K CB -0.016 31.800 32.500 -1.140 0.000 0.722 14 K HN 0.144 nan 8.250 nan 0.000 0.443 15 E N 1.166 121.113 120.200 -0.421 0.000 2.085 15 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 15 E C 1.938 178.497 176.600 -0.069 0.000 0.994 15 E CA 1.244 57.596 56.400 -0.080 0.000 0.801 15 E CB -0.049 29.642 29.700 -0.016 0.000 0.743 15 E HN 0.312 nan 8.360 nan 0.000 0.453 16 A N 1.000 123.763 122.820 -0.095 0.000 1.933 16 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 16 A C 2.224 179.793 177.584 -0.025 0.000 1.175 16 A CA 1.029 53.040 52.037 -0.044 0.000 0.628 16 A CB -0.547 18.426 19.000 -0.045 0.000 0.814 16 A HN 0.301 nan 8.150 nan 0.000 0.444 17 L N -0.730 120.453 121.223 -0.067 0.000 2.056 17 L HA -0.145 4.193 4.340 -0.002 0.000 0.207 17 L C 2.497 179.382 176.870 0.025 0.000 1.078 17 L CA 0.975 55.805 54.840 -0.016 0.000 0.749 17 L CB -0.594 41.430 42.059 -0.059 0.000 0.901 17 L HN 0.231 nan 8.230 nan 0.000 0.433 18 V N 0.073 119.912 119.914 -0.125 0.000 2.307 18 V HA -0.268 3.851 4.120 -0.002 0.000 0.245 18 V C 2.409 178.570 176.094 0.113 0.000 1.045 18 V CA 1.565 63.707 62.300 -0.264 0.000 1.024 18 V CB -0.319 31.163 31.823 -0.568 0.000 0.651 18 V HN 0.322 nan 8.190 nan 0.000 0.449 19 L N 0.427 121.710 121.223 0.099 0.000 2.017 19 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 19 L C 2.673 179.666 176.870 0.204 0.000 1.073 19 L CA 2.339 57.288 54.840 0.182 0.000 0.745 19 L CB -0.703 41.420 42.059 0.107 0.000 0.894 19 L HN 0.472 nan 8.230 nan 0.000 0.432 20 K N -0.134 120.360 120.400 0.157 0.000 2.148 20 K HA -0.105 4.213 4.320 -0.002 0.000 0.204 20 K C 2.064 178.786 176.600 0.204 0.000 1.050 20 K CA 1.581 57.954 56.287 0.144 0.000 0.942 20 K CB -0.345 32.215 32.500 0.101 0.000 0.724 20 K HN 0.301 nan 8.250 nan 0.000 0.446 21 S N 0.542 116.436 115.700 0.322 0.000 2.377 21 S HA -0.130 4.338 4.470 -0.002 0.000 0.223 21 S C 1.870 176.741 174.600 0.452 0.000 1.030 21 S CA 0.210 58.647 58.200 0.396 0.000 0.970 21 S CB -1.181 62.369 63.200 0.584 0.000 0.830 21 S HN 0.604 nan 8.310 nan 0.000 0.473 22 W N 2.660 124.169 121.300 0.348 0.000 2.342 22 W HA -0.174 4.484 4.660 -0.003 0.000 0.297 22 W C 2.362 178.970 176.519 0.149 0.000 1.213 22 W CA 1.062 58.565 57.345 0.263 0.000 1.251 22 W CB -0.283 29.338 29.460 0.267 0.000 1.136 22 W HN 0.459 nan 8.180 nan 0.000 0.526 23 A N 0.853 123.702 122.820 0.048 0.000 1.940 23 A HA -0.217 4.102 4.320 -0.002 0.000 0.219 23 A C 1.892 179.405 177.584 -0.119 0.000 1.176 23 A CA 1.977 53.946 52.037 -0.113 0.000 0.631 23 A CB -0.945 18.047 19.000 -0.014 0.000 0.814 23 A HN 0.390 nan 8.150 nan 0.000 0.446 24 I N -0.961 119.603 120.570 -0.010 0.000 2.193 24 I HA -0.239 3.929 4.170 -0.002 0.000 0.240 24 I C 2.716 178.815 176.117 -0.031 0.000 1.084 24 I CA 1.371 62.667 61.300 -0.007 0.000 1.365 24 I CB -0.258 37.772 38.000 0.050 0.000 1.064 24 I HN 0.297 nan 8.210 nan 0.000 0.410 25 M N -0.013 119.608 119.600 0.036 0.000 2.229 25 M HA -0.207 4.272 4.480 -0.002 0.000 0.264 25 M C 2.277 178.568 176.300 -0.015 0.000 1.063 25 M CA 1.433 56.803 55.300 0.117 0.000 1.114 25 M CB -0.439 32.380 32.600 0.366 0.000 1.387 25 M HN 0.119 nan 8.290 nan 0.000 0.420 26 K N 1.034 121.140 120.400 -0.491 0.000 2.211 26 K HA -0.165 4.154 4.320 -0.002 0.000 0.204 26 K C 1.518 177.960 176.600 -0.263 0.000 1.047 26 K CA 1.264 57.097 56.287 -0.757 0.000 0.935 26 K CB 0.071 31.823 32.500 -1.247 0.000 0.728 26 K HN 0.317 nan 8.250 nan 0.000 0.452 27 K N -0.267 120.026 120.400 -0.177 0.000 2.504 27 K HA -0.098 4.221 4.320 -0.002 0.000 0.195 27 K C 0.526 177.106 176.600 -0.032 0.000 1.036 27 K CA 0.869 57.103 56.287 -0.089 0.000 0.984 27 K CB 0.198 32.653 32.500 -0.075 0.000 0.788 27 K HN 0.055 nan 8.250 nan 0.000 0.488 28 D N -0.764 119.636 120.400 0.000 0.000 2.636 28 D HA 0.021 4.660 4.640 -0.002 0.000 0.270 28 D C 1.081 177.421 176.300 0.067 0.000 1.430 28 D CA 0.019 54.032 54.000 0.021 0.000 0.796 28 D CB 0.387 41.189 40.800 0.004 0.000 1.117 28 D HN -0.009 nan 8.370 nan 0.000 0.480 29 S N -0.715 115.072 115.700 0.145 0.000 2.400 29 S HA -0.173 4.296 4.470 -0.002 0.000 0.232 29 S C 2.199 176.901 174.600 0.169 0.000 1.025 29 S CA 0.974 59.355 58.200 0.302 0.000 0.993 29 S CB -0.266 63.194 63.200 0.432 0.000 0.808 29 S HN 0.222 nan 8.310 nan 0.000 0.478 30 A N 2.980 125.856 122.820 0.095 0.000 1.858 30 A HA -0.169 4.149 4.320 -0.002 0.000 0.216 30 A C 2.169 179.753 177.584 -0.001 0.000 1.190 30 A CA 2.012 54.078 52.037 0.049 0.000 0.617 30 A CB -1.376 17.642 19.000 0.029 0.000 0.827 30 A HN 0.630 nan 8.150 nan 0.000 0.443 31 N N 0.070 118.758 118.700 -0.019 0.000 2.084 31 N HA -0.092 4.646 4.740 -0.002 0.000 0.190 31 N C 1.567 177.012 175.510 -0.108 0.000 1.030 31 N CA 1.815 54.837 53.050 -0.047 0.000 0.849 31 N CB -0.441 38.022 38.487 -0.040 0.000 1.012 31 N HN 0.456 nan 8.380 nan 0.000 0.423 32 L N -0.605 120.510 121.223 -0.181 0.000 2.083 32 L HA -0.029 4.309 4.340 -0.002 0.000 0.209 32 L C 2.411 178.911 176.870 -0.618 0.000 1.083 32 L CA 1.295 55.880 54.840 -0.424 0.000 0.752 32 L CB -0.945 40.800 42.059 -0.524 0.000 0.899 32 L HN 0.344 nan 8.230 nan 0.000 0.433 33 G N 0.080 108.617 108.800 -0.438 0.000 2.402 33 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.216 33 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.216 33 G C 1.561 176.521 174.900 0.100 0.000 1.162 33 G CA 0.540 45.575 45.100 -0.108 0.000 0.777 33 G HN 0.192 nan 8.290 nan 0.000 0.539 34 L N 0.611 121.843 121.223 0.015 0.000 2.027 34 L HA 0.112 4.451 4.340 -0.002 0.000 0.206 34 L C 2.882 179.789 176.870 0.061 0.000 1.074 34 L CA 1.566 56.436 54.840 0.049 0.000 0.745 34 L CB -0.569 41.497 42.059 0.012 0.000 0.898 34 L HN 0.121 nan 8.230 nan 0.000 0.433 35 R N -1.536 118.960 120.500 -0.006 0.000 2.105 35 R HA -0.225 4.113 4.340 -0.002 0.000 0.239 35 R C 2.206 178.525 176.300 0.033 0.000 1.135 35 R CA 1.714 57.806 56.100 -0.013 0.000 0.967 35 R CB -0.697 29.558 30.300 -0.075 0.000 0.861 35 R HN 0.384 nan 8.270 nan 0.000 0.442 36 F N 0.752 120.607 119.950 -0.157 0.000 2.102 36 F HA -0.162 4.364 4.527 -0.002 0.000 0.298 36 F C 1.660 177.324 175.800 -0.227 0.000 1.105 36 F CA 1.243 59.133 58.000 -0.184 0.000 1.239 36 F CB -0.608 38.290 39.000 -0.170 0.000 0.991 36 F HN -0.155 nan 8.300 nan 0.000 0.474 37 F N 0.382 120.104 119.950 -0.379 0.000 2.206 37 F HA -0.099 4.426 4.527 -0.003 0.000 0.298 37 F C 2.358 177.872 175.800 -0.476 0.000 1.090 37 F CA 1.176 58.794 58.000 -0.636 0.000 1.323 37 F CB -0.888 37.846 39.000 -0.442 0.000 1.028 37 F HN -0.070 nan 8.300 nan 0.000 0.492 38 L N -0.248 120.990 121.223 0.025 0.000 2.079 38 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 38 L C 2.447 179.328 176.870 0.018 0.000 1.081 38 L CA 1.322 56.222 54.840 0.101 0.000 0.752 38 L CB -0.566 41.549 42.059 0.094 0.000 0.896 38 L HN 0.059 nan 8.230 nan 0.000 0.433 39 K N 1.091 121.461 120.400 -0.050 0.000 2.057 39 K HA -0.121 4.198 4.320 -0.002 0.000 0.206 39 K C 1.852 178.404 176.600 -0.079 0.000 1.050 39 K CA 1.394 57.664 56.287 -0.029 0.000 0.935 39 K CB -0.294 32.207 32.500 0.002 0.000 0.715 39 K HN 0.159 nan 8.250 nan 0.000 0.439 40 I N 0.062 120.456 120.570 -0.294 0.000 2.151 40 I HA -0.283 3.886 4.170 -0.002 0.000 0.243 40 I C 1.621 177.621 176.117 -0.195 0.000 1.080 40 I CA 1.378 62.446 61.300 -0.386 0.000 1.339 40 I CB -0.352 37.122 38.000 -0.876 0.000 1.039 40 I HN 0.068 nan 8.210 nan 0.000 0.409 41 F N 0.540 120.483 119.950 -0.012 0.000 2.456 41 F HA -0.064 4.461 4.527 -0.002 0.000 0.298 41 F C 2.475 178.287 175.800 0.020 0.000 1.104 41 F CA 0.746 58.756 58.000 0.017 0.000 1.435 41 F CB -0.832 38.177 39.000 0.016 0.000 1.078 41 F HN 0.148 nan 8.300 nan 0.000 0.546 42 E N 0.966 121.267 120.200 0.168 0.000 2.047 42 E HA -0.180 4.169 4.350 -0.002 0.000 0.191 42 E C 2.230 178.882 176.600 0.088 0.000 0.987 42 E CA 1.371 57.836 56.400 0.108 0.000 0.799 42 E CB -0.179 29.567 29.700 0.077 0.000 0.752 42 E HN 0.384 nan 8.360 nan 0.000 0.449 43 I N 0.756 121.373 120.570 0.078 0.000 2.179 43 I HA -0.160 4.008 4.170 -0.002 0.000 0.242 43 I C 1.061 177.216 176.117 0.063 0.000 1.088 43 I CA 1.048 62.383 61.300 0.058 0.000 1.357 43 I CB 0.042 38.076 38.000 0.058 0.000 1.051 43 I HN 0.061 nan 8.210 nan 0.000 0.409 44 A N 0.036 122.919 122.820 0.105 0.000 2.943 44 A HA 0.474 4.792 4.320 -0.002 0.000 0.327 44 A C -1.980 175.720 177.584 0.193 0.000 1.141 44 A CA -1.055 51.056 52.037 0.125 0.000 0.773 44 A CB 0.067 19.146 19.000 0.131 0.000 1.143 44 A HN -0.040 nan 8.150 nan 0.000 0.463 45 P HA -0.225 nan 4.420 nan 0.000 0.217 45 P C 1.939 179.297 177.300 0.096 0.000 1.148 45 P CA 2.162 65.334 63.100 0.120 0.000 0.828 45 P CB 0.232 31.968 31.700 0.060 0.000 0.783 46 S N -0.365 115.396 115.700 0.100 0.000 2.400 46 S HA -0.177 4.291 4.470 -0.002 0.000 0.232 46 S C 2.086 176.761 174.600 0.125 0.000 1.025 46 S CA 1.231 59.482 58.200 0.086 0.000 0.993 46 S CB -1.464 61.786 63.200 0.083 0.000 0.808 46 S HN 0.136 nan 8.310 nan 0.000 0.478 47 A N 2.226 125.183 122.820 0.228 0.000 2.024 47 A HA -0.068 4.251 4.320 -0.002 0.000 0.220 47 A C 2.263 180.050 177.584 0.340 0.000 1.164 47 A CA 1.325 53.547 52.037 0.307 0.000 0.643 47 A CB -0.842 18.416 19.000 0.430 0.000 0.806 47 A HN 0.558 nan 8.150 nan 0.000 0.451 48 R N -0.586 119.967 120.500 0.089 0.000 2.103 48 R HA -0.195 4.144 4.340 -0.002 0.000 0.242 48 R C 1.708 177.933 176.300 -0.124 0.000 1.142 48 R CA 1.792 57.668 56.100 -0.373 0.000 0.960 48 R CB -0.212 29.779 30.300 -0.514 0.000 0.858 48 R HN 0.510 nan 8.270 nan 0.000 0.439 49 Q N -0.325 119.430 119.800 -0.076 0.000 2.437 49 Q HA -0.119 4.220 4.340 -0.002 0.000 0.210 49 Q C 1.684 177.620 176.000 -0.108 0.000 0.972 49 Q CA 0.875 56.628 55.803 -0.083 0.000 0.903 49 Q CB -0.152 28.554 28.738 -0.052 0.000 0.967 49 Q HN 0.311 nan 8.270 nan 0.000 0.486 50 M N -0.865 118.647 119.600 -0.147 0.000 2.394 50 M HA -0.003 4.476 4.480 -0.002 0.000 0.264 50 M C -0.352 175.633 176.300 -0.525 0.000 1.073 50 M CA 0.723 55.816 55.300 -0.345 0.000 1.111 50 M CB 0.304 32.576 32.600 -0.547 0.000 1.401 50 M HN -0.087 nan 8.290 nan 0.000 0.448 51 F N -0.487 119.257 119.950 -0.343 0.000 2.361 51 F HA 0.312 4.837 4.527 -0.003 0.000 0.364 51 F C -1.710 173.721 175.800 -0.616 0.000 1.120 51 F CA -2.367 55.240 58.000 -0.656 0.000 1.102 51 F CB 0.389 38.753 39.000 -1.060 0.000 1.183 51 F HN -0.081 nan 8.300 nan 0.000 0.476 52 P HA -0.253 nan 4.420 nan 0.000 0.216 52 P C 1.534 178.781 177.300 -0.088 0.000 1.157 52 P CA 1.679 64.727 63.100 -0.087 0.000 0.880 52 P CB -0.140 31.604 31.700 0.073 0.000 0.791 53 F N -2.323 117.633 119.950 0.011 0.000 2.641 53 F HA 0.051 4.576 4.527 -0.002 0.000 0.298 53 F C 1.259 177.031 175.800 -0.048 0.000 1.146 53 F CA 0.740 58.725 58.000 -0.024 0.000 1.464 53 F CB -1.363 37.608 39.000 -0.049 0.000 1.101 53 F HN -0.144 nan 8.300 nan 0.000 0.585 54 L N 0.181 121.246 121.223 -0.263 0.000 2.906 54 L HA 0.303 4.642 4.340 -0.002 0.000 0.255 54 L C 0.588 177.357 176.870 -0.167 0.000 1.166 54 L CA -0.228 54.483 54.840 -0.216 0.000 0.977 54 L CB -0.051 41.769 42.059 -0.399 0.000 1.313 54 L HN -0.081 nan 8.230 nan 0.000 0.549 55 R N 2.362 122.790 120.500 -0.121 0.000 2.390 55 R HA 0.314 4.653 4.340 -0.002 0.000 0.291 55 R C -0.744 175.521 176.300 -0.058 0.000 1.070 55 R CA -0.283 55.764 56.100 -0.088 0.000 1.014 55 R CB 0.792 31.052 30.300 -0.067 0.000 1.007 55 R HN 0.234 nan 8.270 nan 0.000 0.466 56 D N 0.143 120.510 120.400 -0.055 0.000 4.419 56 D HA -0.117 4.522 4.640 -0.002 0.000 0.222 56 D C -0.673 175.601 176.300 -0.043 0.000 1.438 56 D CA 0.313 54.289 54.000 -0.039 0.000 1.016 56 D CB -1.125 39.660 40.800 -0.024 0.000 0.451 56 D HN 0.424 nan 8.370 nan 0.000 0.205 57 S N 1.659 117.335 115.700 -0.040 0.000 2.727 57 S HA -0.049 4.420 4.470 -0.002 0.000 0.226 57 S C 1.386 175.970 174.600 -0.027 0.000 0.963 57 S CA 0.457 58.634 58.200 -0.039 0.000 0.950 57 S CB -0.220 62.960 63.200 -0.035 0.000 0.779 57 S HN 0.704 nan 8.310 nan 0.000 0.532 58 D N 2.539 122.926 120.400 -0.022 0.000 2.178 58 D HA -0.147 4.492 4.640 -0.002 0.000 0.201 58 D C 1.848 178.139 176.300 -0.015 0.000 0.980 58 D CA 1.124 55.115 54.000 -0.015 0.000 0.842 58 D CB -1.171 39.623 40.800 -0.011 0.000 0.948 58 D HN 0.438 nan 8.370 nan 0.000 0.472 59 V N -1.398 118.504 119.914 -0.020 0.000 0.690 59 V HA -0.319 3.799 4.120 -0.002 0.000 0.092 59 V C -2.139 173.949 176.094 -0.010 0.000 0.785 59 V CA 1.168 63.456 62.300 -0.021 0.000 3.100 59 V CB -2.941 28.860 31.823 -0.037 0.000 0.192 59 V HN 0.196 nan 8.190 nan 0.000 0.093 60 P HA 0.469 nan 4.420 nan 0.000 0.274 60 P C 1.157 178.453 177.300 -0.007 0.000 1.231 60 P CA -0.210 62.884 63.100 -0.010 0.000 0.790 60 P CB 0.400 32.098 31.700 -0.004 0.000 0.951 61 L N 0.933 122.149 121.223 -0.010 0.000 2.013 61 L HA -0.257 4.081 4.340 -0.002 0.000 0.212 61 L C 1.841 178.731 176.870 0.034 0.000 1.073 61 L CA 1.860 56.703 54.840 0.006 0.000 0.753 61 L CB -0.667 41.404 42.059 0.020 0.000 0.890 61 L HN 0.428 nan 8.230 nan 0.000 0.432 62 E N -1.025 119.193 120.200 0.030 0.000 2.265 62 E HA -0.137 4.211 4.350 -0.002 0.000 0.196 62 E C 1.898 178.507 176.600 0.015 0.000 0.996 62 E CA 1.336 57.753 56.400 0.028 0.000 0.832 62 E CB -0.119 29.595 29.700 0.022 0.000 0.756 62 E HN 0.365 nan 8.360 nan 0.000 0.491 63 T N -0.149 114.410 114.554 0.009 0.000 3.023 63 T HA 0.017 4.365 4.350 -0.002 0.000 0.249 63 T C 0.637 175.336 174.700 -0.001 0.000 1.050 63 T CA -0.380 61.721 62.100 0.002 0.000 1.088 63 T CB -0.039 68.828 68.868 -0.001 0.000 0.946 63 T HN 0.090 nan 8.240 nan 0.000 0.480 64 N N 3.416 122.119 118.700 0.005 0.000 2.256 64 N HA -0.062 4.676 4.740 -0.002 0.000 0.277 64 N C -1.678 173.822 175.510 -0.016 0.000 1.362 64 N CA -0.678 52.376 53.050 0.007 0.000 0.861 64 N CB 1.227 39.735 38.487 0.035 0.000 1.136 64 N HN 0.155 nan 8.380 nan 0.000 0.492 65 P HA -0.147 nan 4.420 nan 0.000 0.216 65 P C 0.739 177.974 177.300 -0.108 0.000 1.150 65 P CA 1.512 64.579 63.100 -0.054 0.000 0.837 65 P CB 0.335 32.009 31.700 -0.044 0.000 0.786 66 K N -0.803 119.507 120.400 -0.151 0.000 2.097 66 K HA -0.083 4.236 4.320 -0.002 0.000 0.205 66 K C 2.170 178.496 176.600 -0.457 0.000 1.050 66 K CA 0.652 56.728 56.287 -0.353 0.000 0.938 66 K CB -0.741 31.457 32.500 -0.504 0.000 0.718 66 K HN 0.022 nan 8.250 nan 0.000 0.442 67 L N 2.115 123.211 121.223 -0.212 0.000 2.042 67 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 67 L C 1.767 178.545 176.870 -0.154 0.000 1.076 67 L CA 1.847 56.627 54.840 -0.100 0.000 0.749 67 L CB -0.221 41.871 42.059 0.055 0.000 0.893 67 L HN 0.001 nan 8.230 nan 0.000 0.432 68 K N -1.474 118.860 120.400 -0.110 0.000 2.063 68 K HA -0.147 4.172 4.320 -0.002 0.000 0.208 68 K C 1.916 178.457 176.600 -0.099 0.000 1.048 68 K CA 1.969 58.205 56.287 -0.085 0.000 0.928 68 K CB -0.387 32.081 32.500 -0.054 0.000 0.713 68 K HN 0.376 nan 8.250 nan 0.000 0.442 69 T N -0.375 114.104 114.554 -0.125 0.000 2.737 69 T HA -0.157 4.192 4.350 -0.002 0.000 0.265 69 T C 1.702 176.328 174.700 -0.123 0.000 1.038 69 T CA 1.594 63.628 62.100 -0.109 0.000 1.144 69 T CB -0.315 68.479 68.868 -0.124 0.000 0.866 69 T HN 0.393 nan 8.240 nan 0.000 0.434 70 H N 1.381 120.266 119.070 -0.307 0.000 2.326 70 H HA 0.147 4.702 4.556 -0.002 0.000 0.301 70 H C 2.229 177.366 175.328 -0.318 0.000 1.081 70 H CA 1.592 57.456 56.048 -0.308 0.000 1.334 70 H CB -0.483 29.019 29.762 -0.432 0.000 1.385 70 H HN 0.275 nan 8.280 nan 0.000 0.504 71 A N 0.236 122.766 122.820 -0.483 0.000 1.883 71 A HA -0.168 4.150 4.320 -0.002 0.000 0.217 71 A C 2.651 180.232 177.584 -0.005 0.000 1.186 71 A CA 2.099 53.829 52.037 -0.512 0.000 0.624 71 A CB -1.069 17.733 19.000 -0.329 0.000 0.822 71 A HN 0.347 nan 8.150 nan 0.000 0.444 72 V N -0.419 119.504 119.914 0.016 0.000 2.407 72 V HA -0.216 3.902 4.120 -0.002 0.000 0.248 72 V C 2.742 178.930 176.094 0.157 0.000 1.055 72 V CA 2.266 64.656 62.300 0.150 0.000 1.049 72 V CB -1.032 30.853 31.823 0.102 0.000 0.662 72 V HN 0.651 nan 8.190 nan 0.000 0.455 73 S N -0.180 115.536 115.700 0.026 0.000 2.356 73 S HA -0.168 4.301 4.470 -0.002 0.000 0.223 73 S C 1.954 176.591 174.600 0.060 0.000 1.032 73 S CA 1.961 60.173 58.200 0.020 0.000 1.005 73 S CB -0.191 62.975 63.200 -0.057 0.000 0.867 73 S HN 0.344 nan 8.310 nan 0.000 0.449 74 V N 1.122 121.064 119.914 0.047 0.000 2.453 74 V HA -0.028 4.091 4.120 -0.002 0.000 0.247 74 V C 1.993 178.296 176.094 0.348 0.000 1.048 74 V CA 1.785 64.204 62.300 0.198 0.000 1.049 74 V CB -0.836 31.159 31.823 0.286 0.000 0.672 74 V HN 0.617 nan 8.190 nan 0.000 0.457 75 F N 0.860 120.995 119.950 0.307 0.000 2.134 75 F HA -0.159 4.367 4.527 -0.002 0.000 0.299 75 F C 2.159 178.005 175.800 0.077 0.000 1.097 75 F CA 1.755 59.904 58.000 0.249 0.000 1.264 75 F CB -0.298 38.884 39.000 0.304 0.000 1.001 75 F HN -0.026 nan 8.300 nan 0.000 0.479 76 V N 0.878 120.837 119.914 0.075 0.000 2.307 76 V HA -0.343 3.776 4.120 -0.002 0.000 0.245 76 V C 2.541 178.540 176.094 -0.159 0.000 1.045 76 V CA 2.061 64.338 62.300 -0.039 0.000 1.024 76 V CB -0.750 31.197 31.823 0.207 0.000 0.651 76 V HN 0.529 nan 8.190 nan 0.000 0.449 77 M N 0.065 119.638 119.600 -0.046 0.000 2.082 77 M HA -0.247 4.232 4.480 -0.002 0.000 0.258 77 M C 2.160 178.379 176.300 -0.135 0.000 1.069 77 M CA 2.568 57.834 55.300 -0.057 0.000 1.102 77 M CB -0.409 32.201 32.600 0.016 0.000 1.336 77 M HN 0.409 nan 8.290 nan 0.000 0.404 78 T N 0.034 114.510 114.554 -0.131 0.000 2.737 78 T HA -0.147 4.202 4.350 -0.002 0.000 0.265 78 T C 1.747 176.280 174.700 -0.278 0.000 1.038 78 T CA 1.675 63.694 62.100 -0.135 0.000 1.144 78 T CB -0.586 68.269 68.868 -0.022 0.000 0.866 78 T HN 0.566 nan 8.240 nan 0.000 0.434 79 C N 1.512 120.464 119.300 -0.580 0.000 2.440 79 C HA 0.036 4.495 4.460 -0.002 0.000 0.278 79 C C 2.804 177.253 174.990 -0.902 0.000 1.295 79 C CA 0.172 58.710 59.018 -0.801 0.000 1.738 79 C CB -0.810 25.907 27.740 -1.704 0.000 1.987 79 C HN 0.518 nan 8.230 nan 0.000 0.492 80 E N 1.137 120.895 120.200 -0.738 0.000 2.150 80 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 80 E C 2.382 178.815 176.600 -0.278 0.000 0.985 80 E CA 1.329 57.482 56.400 -0.412 0.000 0.814 80 E CB -0.467 29.141 29.700 -0.153 0.000 0.752 80 E HN 0.659 nan 8.360 nan 0.000 0.466 81 A N 1.590 124.258 122.820 -0.254 0.000 1.902 81 A HA -0.112 4.206 4.320 -0.002 0.000 0.217 81 A C 2.426 179.838 177.584 -0.286 0.000 1.181 81 A CA 2.049 53.956 52.037 -0.217 0.000 0.623 81 A CB -0.534 18.355 19.000 -0.184 0.000 0.818 81 A HN 0.271 nan 8.150 nan 0.000 0.443 82 A N -0.201 122.413 122.820 -0.342 0.000 1.873 82 A HA 0.202 4.520 4.320 -0.002 0.000 0.215 82 A C 2.477 179.804 177.584 -0.429 0.000 1.186 82 A CA 1.970 53.719 52.037 -0.479 0.000 0.616 82 A CB -1.026 17.643 19.000 -0.552 0.000 0.823 82 A HN 1.113 nan 8.150 nan 0.000 0.442 83 A N -1.468 121.137 122.820 -0.358 0.000 2.070 83 A HA -0.097 4.222 4.320 -0.002 0.000 0.220 83 A C 1.897 179.426 177.584 -0.091 0.000 1.159 83 A CA 1.499 53.428 52.037 -0.181 0.000 0.656 83 A CB -0.205 18.741 19.000 -0.089 0.000 0.800 83 A HN 0.490 nan 8.150 nan 0.000 0.453 84 Q N -1.338 118.386 119.800 -0.127 0.000 2.247 84 Q HA 0.158 4.497 4.340 -0.002 0.000 0.211 84 Q C 1.583 177.527 176.000 -0.094 0.000 0.861 84 Q CA -0.106 55.653 55.803 -0.074 0.000 0.949 84 Q CB -0.005 28.698 28.738 -0.059 0.000 1.115 84 Q HN 0.524 nan 8.270 nan 0.000 0.507 85 L N 1.720 122.840 121.223 -0.172 0.000 1.990 85 L HA -0.188 4.151 4.340 -0.002 0.000 0.213 85 L C 2.458 179.285 176.870 -0.072 0.000 1.072 85 L CA 2.132 56.845 54.840 -0.212 0.000 0.755 85 L CB -0.482 41.265 42.059 -0.520 0.000 0.889 85 L HN 0.113 nan 8.230 nan 0.000 0.432 86 R N -0.634 119.893 120.500 0.044 0.000 2.075 86 R HA -0.179 4.160 4.340 -0.002 0.000 0.232 86 R C 2.495 178.815 176.300 0.032 0.000 1.126 86 R CA 1.601 57.760 56.100 0.097 0.000 0.963 86 R CB -0.287 30.104 30.300 0.150 0.000 0.858 86 R HN 0.372 nan 8.270 nan 0.000 0.435 87 K N -0.255 120.155 120.400 0.017 0.000 2.063 87 K HA -0.126 4.192 4.320 -0.002 0.000 0.208 87 K C 1.586 178.184 176.600 -0.003 0.000 1.048 87 K CA 1.655 57.947 56.287 0.007 0.000 0.928 87 K CB -0.080 32.424 32.500 0.007 0.000 0.713 87 K HN 0.297 nan 8.250 nan 0.000 0.442 88 A N -0.418 122.393 122.820 -0.016 0.000 2.195 88 A HA 0.213 4.531 4.320 -0.002 0.000 0.210 88 A C 1.334 178.905 177.584 -0.022 0.000 1.165 88 A CA 0.895 52.919 52.037 -0.021 0.000 0.806 88 A CB -0.019 18.962 19.000 -0.033 0.000 0.847 88 A HN 0.519 nan 8.150 nan 0.000 0.482 89 G N -0.086 108.702 108.800 -0.019 0.000 2.166 89 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.260 89 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.260 89 G C 0.109 174.989 174.900 -0.033 0.000 0.986 89 G CA 1.075 46.166 45.100 -0.016 0.000 0.683 89 G HN 1.201 nan 8.290 nan 0.000 0.527 90 K N -1.444 118.924 120.400 -0.054 0.000 2.607 90 K HA 0.684 5.002 4.320 -0.002 0.000 0.287 90 K C -0.454 176.085 176.600 -0.103 0.000 0.996 90 K CA -1.487 54.758 56.287 -0.071 0.000 0.876 90 K CB 0.981 33.450 32.500 -0.053 0.000 1.496 90 K HN -0.046 nan 8.250 nan 0.000 0.415 91 I N 2.808 123.307 120.570 -0.119 0.000 2.618 91 I HA 0.050 4.219 4.170 -0.002 0.000 0.284 91 I C 0.259 176.319 176.117 -0.096 0.000 1.146 91 I CA 0.668 61.888 61.300 -0.133 0.000 1.425 91 I CB 0.407 38.319 38.000 -0.145 0.000 1.383 91 I HN 0.831 nan 8.210 nan 0.000 0.562 92 T N 3.801 118.298 114.554 -0.094 0.000 2.893 92 T HA 0.725 5.074 4.350 -0.002 0.000 0.291 92 T C -0.427 174.235 174.700 -0.063 0.000 1.028 92 T CA -0.817 61.245 62.100 -0.064 0.000 0.995 92 T CB 2.098 70.935 68.868 -0.051 0.000 1.051 92 T HN 0.361 nan 8.240 nan 0.000 0.470 93 V N -0.115 119.776 119.914 -0.038 0.000 2.407 93 V HA 0.612 4.730 4.120 -0.002 0.000 0.291 93 V C 0.254 176.345 176.094 -0.005 0.000 1.018 93 V CA -1.374 60.911 62.300 -0.025 0.000 0.842 93 V CB 1.040 32.857 31.823 -0.010 0.000 0.996 93 V HN 1.014 nan 8.190 nan 0.000 0.426 94 R N 3.171 123.668 120.500 -0.005 0.000 2.486 94 R HA -0.015 4.323 4.340 -0.002 0.000 0.304 94 R C 0.804 177.119 176.300 0.024 0.000 0.913 94 R CA 1.463 57.570 56.100 0.012 0.000 1.124 94 R CB -0.202 30.108 30.300 0.017 0.000 0.891 94 R HN 0.998 nan 8.270 nan 0.000 0.410 95 E N -0.534 119.681 120.200 0.024 0.000 3.370 95 E HA -0.333 4.015 4.350 -0.002 0.000 0.291 95 E C -0.036 176.583 176.600 0.032 0.000 0.916 95 E CA 1.335 57.752 56.400 0.028 0.000 0.981 95 E CB -0.796 28.923 29.700 0.032 0.000 1.498 95 E HN 0.728 nan 8.360 nan 0.000 0.452 96 T N -2.363 112.210 114.554 0.031 0.000 2.630 96 T HA 0.502 4.851 4.350 -0.002 0.000 0.300 96 T C -1.389 173.329 174.700 0.030 0.000 1.261 96 T CA 0.218 62.341 62.100 0.038 0.000 1.060 96 T CB 2.454 71.356 68.868 0.055 0.000 1.670 96 T HN -0.034 nan 8.240 nan 0.000 0.473 97 T N 1.128 115.705 114.554 0.038 0.000 2.909 97 T HA 0.524 4.872 4.350 -0.002 0.000 0.299 97 T C 1.165 175.886 174.700 0.035 0.000 1.073 97 T CA -0.576 61.542 62.100 0.029 0.000 0.999 97 T CB 1.469 70.356 68.868 0.030 0.000 1.098 97 T HN 0.489 nan 8.240 nan 0.000 0.477 98 L N 1.971 123.205 121.223 0.018 0.000 2.083 98 L HA -0.048 4.291 4.340 -0.002 0.000 0.209 98 L C 2.695 179.587 176.870 0.036 0.000 1.083 98 L CA 1.417 56.266 54.840 0.016 0.000 0.752 98 L CB -0.224 41.828 42.059 -0.012 0.000 0.899 98 L HN 0.637 nan 8.230 nan 0.000 0.433 99 K N 0.364 120.784 120.400 0.033 0.000 2.057 99 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 99 K C 2.279 178.918 176.600 0.064 0.000 1.049 99 K CA 1.267 57.580 56.287 0.042 0.000 0.931 99 K CB 0.061 32.580 32.500 0.030 0.000 0.714 99 K HN 0.224 nan 8.250 nan 0.000 0.440 100 R N 0.422 120.962 120.500 0.067 0.000 2.075 100 R HA -0.058 4.280 4.340 -0.002 0.000 0.232 100 R C 2.458 178.834 176.300 0.128 0.000 1.126 100 R CA 1.279 57.429 56.100 0.084 0.000 0.963 100 R CB -0.320 30.024 30.300 0.073 0.000 0.858 100 R HN 0.194 nan 8.270 nan 0.000 0.435 101 L N -0.335 120.976 121.223 0.147 0.000 2.017 101 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 101 L C 2.602 179.665 176.870 0.321 0.000 1.073 101 L CA 1.513 56.505 54.840 0.254 0.000 0.745 101 L CB -0.925 41.254 42.059 0.201 0.000 0.894 101 L HN 0.386 nan 8.230 nan 0.000 0.432 102 G N -0.244 108.669 108.800 0.188 0.000 2.459 102 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 102 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 102 G C 1.571 176.579 174.900 0.180 0.000 1.183 102 G CA 0.844 46.048 45.100 0.173 0.000 0.776 102 G HN 0.488 nan 8.290 nan 0.000 0.552 103 G N 0.379 109.259 108.800 0.134 0.000 2.631 103 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.219 103 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.219 103 G C 1.862 176.837 174.900 0.124 0.000 1.214 103 G CA 2.047 47.212 45.100 0.108 0.000 0.785 103 G HN 0.397 nan 8.290 nan 0.000 0.596 104 T N 0.233 114.873 114.554 0.143 0.000 2.684 104 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 104 T C 2.125 176.887 174.700 0.103 0.000 1.036 104 T CA 1.859 64.033 62.100 0.124 0.000 1.148 104 T CB -0.377 68.518 68.868 0.045 0.000 0.863 104 T HN 0.512 nan 8.240 nan 0.000 0.436 105 H N 0.038 119.215 119.070 0.179 0.000 2.423 105 H HA 0.120 4.674 4.556 -0.002 0.000 0.297 105 H C 1.986 177.397 175.328 0.138 0.000 1.075 105 H CA 0.631 56.776 56.048 0.162 0.000 1.342 105 H CB -0.315 29.562 29.762 0.192 0.000 1.395 105 H HN 0.068 nan 8.280 nan 0.000 0.530 106 L N 1.203 122.555 121.223 0.214 0.000 2.017 106 L HA -0.163 4.175 4.340 -0.002 0.000 0.208 106 L C 1.777 178.682 176.870 0.058 0.000 1.073 106 L CA 1.813 56.730 54.840 0.128 0.000 0.745 106 L CB -0.359 41.762 42.059 0.103 0.000 0.894 106 L HN 0.098 nan 8.230 nan 0.000 0.432 107 K N -1.806 118.610 120.400 0.028 0.000 2.147 107 K HA -0.181 4.138 4.320 -0.002 0.000 0.205 107 K C 1.671 178.133 176.600 -0.229 0.000 1.049 107 K CA 1.549 57.772 56.287 -0.107 0.000 0.936 107 K CB -0.246 32.163 32.500 -0.151 0.000 0.722 107 K HN 0.319 nan 8.250 nan 0.000 0.446 108 Y N 0.094 120.336 120.300 -0.096 0.000 2.471 108 Y HA 0.102 4.651 4.550 -0.002 0.000 0.286 108 Y C 1.222 177.036 175.900 -0.144 0.000 1.188 108 Y CA 0.389 58.395 58.100 -0.156 0.000 1.286 108 Y CB 0.537 38.841 38.460 -0.259 0.000 1.072 108 Y HN 0.228 nan 8.280 nan 0.000 0.517 109 G N 0.434 109.247 108.800 0.021 0.000 2.176 109 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.252 109 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.252 109 G C -0.186 174.739 174.900 0.042 0.000 1.024 109 G CA 0.169 45.283 45.100 0.025 0.000 0.755 109 G HN 0.120 nan 8.290 nan 0.000 0.507 110 V N 0.380 120.321 119.914 0.044 0.000 2.508 110 V HA 0.622 4.741 4.120 -0.002 0.000 0.281 110 V C 0.900 177.105 176.094 0.185 0.000 1.041 110 V CA 0.379 62.686 62.300 0.011 0.000 1.016 110 V CB 1.043 32.826 31.823 -0.067 0.000 0.984 110 V HN 1.113 nan 8.190 nan 0.000 0.478 111 A N 3.268 126.322 122.820 0.390 0.000 2.346 111 A HA 0.595 4.913 4.320 -0.002 0.000 0.313 111 A C 0.774 178.497 177.584 0.233 0.000 1.140 111 A CA -0.555 51.633 52.037 0.252 0.000 0.826 111 A CB 0.796 19.869 19.000 0.120 0.000 1.332 111 A HN 0.709 nan 8.150 nan 0.000 0.457 112 D N 0.754 121.286 120.400 0.219 0.000 2.149 112 D HA -0.101 4.538 4.640 -0.002 0.000 0.198 112 D C 1.963 178.372 176.300 0.182 0.000 0.990 112 D CA 2.081 56.242 54.000 0.268 0.000 0.839 112 D CB -0.397 40.498 40.800 0.158 0.000 0.948 112 D HN 0.667 nan 8.370 nan 0.000 0.460 113 G N -0.319 108.486 108.800 0.008 0.000 2.422 113 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.218 113 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.218 113 G C 1.269 176.128 174.900 -0.067 0.000 1.146 113 G CA 0.861 45.920 45.100 -0.068 0.000 0.769 113 G HN 0.395 nan 8.290 nan 0.000 0.547 114 H N -0.656 118.428 119.070 0.024 0.000 2.353 114 H HA 0.021 4.575 4.556 -0.003 0.000 0.300 114 H C 2.232 177.558 175.328 -0.003 0.000 1.090 114 H CA 1.451 57.469 56.048 -0.050 0.000 1.327 114 H CB -0.199 29.452 29.762 -0.185 0.000 1.383 114 H HN 0.370 nan 8.280 nan 0.000 0.508 115 F N 1.165 121.257 119.950 0.237 0.000 2.234 115 F HA -0.098 4.428 4.527 -0.002 0.000 0.299 115 F C 2.173 178.129 175.800 0.260 0.000 1.087 115 F CA 1.058 59.214 58.000 0.260 0.000 1.340 115 F CB -0.188 38.932 39.000 0.201 0.000 1.031 115 F HN 0.232 nan 8.300 nan 0.000 0.500 116 E N -0.209 120.189 120.200 0.330 0.000 2.047 116 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 116 E C 2.412 179.115 176.600 0.171 0.000 0.987 116 E CA 1.379 57.910 56.400 0.218 0.000 0.799 116 E CB -0.414 29.365 29.700 0.133 0.000 0.752 116 E HN 0.167 nan 8.360 nan 0.000 0.449 117 V N 1.215 121.211 119.914 0.136 0.000 2.295 117 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 117 V C 2.317 178.495 176.094 0.140 0.000 1.049 117 V CA 2.166 64.533 62.300 0.112 0.000 1.024 117 V CB -0.624 31.242 31.823 0.073 0.000 0.648 117 V HN 0.340 nan 8.190 nan 0.000 0.447 118 T N -0.594 114.047 114.554 0.144 0.000 2.788 118 T HA -0.214 4.135 4.350 -0.002 0.000 0.268 118 T C 2.041 176.807 174.700 0.109 0.000 1.044 118 T CA 1.622 63.812 62.100 0.149 0.000 1.139 118 T CB -0.261 68.736 68.868 0.215 0.000 0.867 118 T HN 0.375 nan 8.240 nan 0.000 0.454 119 R N -0.120 120.333 120.500 -0.077 0.000 2.083 119 R HA -0.100 4.239 4.340 -0.002 0.000 0.237 119 R C 2.232 178.420 176.300 -0.187 0.000 1.137 119 R CA 1.516 57.266 56.100 -0.585 0.000 0.951 119 R CB -0.505 29.581 30.300 -0.358 0.000 0.851 119 R HN 0.422 nan 8.270 nan 0.000 0.434 120 F N 0.892 120.780 119.950 -0.103 0.000 2.186 120 F HA -0.087 4.439 4.527 -0.002 0.000 0.299 120 F C 2.125 177.902 175.800 -0.037 0.000 1.090 120 F CA 1.481 59.453 58.000 -0.046 0.000 1.307 120 F CB -0.251 38.745 39.000 -0.008 0.000 1.019 120 F HN 0.122 nan 8.300 nan 0.000 0.489 121 A N 0.082 122.985 122.820 0.139 0.000 1.930 121 A HA -0.132 4.186 4.320 -0.002 0.000 0.217 121 A C 2.058 179.656 177.584 0.023 0.000 1.175 121 A CA 1.536 53.632 52.037 0.097 0.000 0.627 121 A CB -1.112 17.971 19.000 0.139 0.000 0.815 121 A HN 0.494 nan 8.150 nan 0.000 0.443 122 L N -0.280 120.911 121.223 -0.053 0.000 2.046 122 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 122 L C 2.222 178.871 176.870 -0.369 0.000 1.077 122 L CA 1.674 56.238 54.840 -0.459 0.000 0.747 122 L CB -0.374 41.315 42.059 -0.616 0.000 0.896 122 L HN 0.386 nan 8.230 nan 0.000 0.432 123 L N -0.810 120.231 121.223 -0.302 0.000 2.093 123 L HA -0.114 4.224 4.340 -0.002 0.000 0.208 123 L C 2.592 179.265 176.870 -0.328 0.000 1.085 123 L CA 0.759 55.472 54.840 -0.211 0.000 0.755 123 L CB -0.729 41.273 42.059 -0.095 0.000 0.904 123 L HN 0.256 nan 8.230 nan 0.000 0.435 124 E N -0.189 119.743 120.200 -0.447 0.000 2.106 124 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 124 E C 2.217 178.601 176.600 -0.361 0.000 0.984 124 E CA 1.592 57.727 56.400 -0.442 0.000 0.806 124 E CB -0.417 29.039 29.700 -0.407 0.000 0.750 124 E HN 0.439 nan 8.360 nan 0.000 0.458 125 T N 1.692 116.074 114.554 -0.287 0.000 2.746 125 T HA -0.063 4.286 4.350 -0.002 0.000 0.267 125 T C 2.142 176.658 174.700 -0.306 0.000 1.039 125 T CA 0.831 62.778 62.100 -0.255 0.000 1.142 125 T CB -0.159 68.584 68.868 -0.209 0.000 0.866 125 T HN 0.103 nan 8.240 nan 0.000 0.444 126 I N 0.886 121.241 120.570 -0.358 0.000 2.252 126 I HA -0.154 4.014 4.170 -0.002 0.000 0.245 126 I C 2.627 178.468 176.117 -0.459 0.000 1.102 126 I CA 1.178 62.262 61.300 -0.361 0.000 1.385 126 I CB -0.321 37.388 38.000 -0.485 0.000 1.064 126 I HN 0.203 nan 8.210 nan 0.000 0.414 127 K N 1.469 121.387 120.400 -0.804 0.000 2.044 127 K HA -0.253 4.066 4.320 -0.002 0.000 0.210 127 K C 1.742 177.933 176.600 -0.681 0.000 1.049 127 K CA 1.977 57.475 56.287 -1.315 0.000 0.927 127 K CB -0.067 31.516 32.500 -1.528 0.000 0.713 127 K HN 0.361 nan 8.250 nan 0.000 0.443 128 E N -0.790 119.138 120.200 -0.454 0.000 2.427 128 E HA -0.039 4.310 4.350 -0.002 0.000 0.196 128 E C 1.324 177.807 176.600 -0.196 0.000 1.028 128 E CA 0.448 56.677 56.400 -0.284 0.000 0.864 128 E CB 0.263 29.829 29.700 -0.223 0.000 0.813 128 E HN 0.422 nan 8.360 nan 0.000 0.514 129 A N 0.526 123.230 122.820 -0.193 0.000 2.251 129 A HA 0.169 4.487 4.320 -0.002 0.000 0.209 129 A C 0.659 178.208 177.584 -0.060 0.000 1.187 129 A CA 0.164 52.136 52.037 -0.108 0.000 0.823 129 A CB 0.168 19.118 19.000 -0.083 0.000 0.846 129 A HN 0.051 nan 8.150 nan 0.000 0.486 130 L N 0.213 121.390 121.223 -0.077 0.000 2.341 130 L HA 0.434 4.773 4.340 -0.002 0.000 0.267 130 L C -2.518 174.357 176.870 0.008 0.000 1.009 130 L CA -2.469 52.377 54.840 0.010 0.000 0.819 130 L CB 1.658 43.777 42.059 0.099 0.000 1.323 130 L HN -0.070 nan 8.230 nan 0.000 0.425 131 P HA 0.038 nan 4.420 nan 0.000 0.266 131 P C 0.269 177.613 177.300 0.074 0.000 1.195 131 P CA -0.141 62.984 63.100 0.042 0.000 0.768 131 P CB 0.841 32.571 31.700 0.050 0.000 0.838 132 A N 2.443 125.296 122.820 0.056 0.000 1.978 132 A HA -0.253 4.065 4.320 -0.002 0.000 0.220 132 A C 1.962 179.630 177.584 0.141 0.000 1.170 132 A CA 2.145 54.236 52.037 0.091 0.000 0.636 132 A CB -1.301 17.731 19.000 0.054 0.000 0.810 132 A HN 0.599 nan 8.150 nan 0.000 0.448 133 D N -0.730 119.732 120.400 0.102 0.000 2.144 133 D HA -0.136 4.503 4.640 -0.002 0.000 0.199 133 D C 1.921 178.287 176.300 0.110 0.000 0.984 133 D CA 1.436 55.490 54.000 0.090 0.000 0.834 133 D CB -0.162 40.676 40.800 0.063 0.000 0.955 133 D HN 0.471 nan 8.370 nan 0.000 0.465 134 M N -0.846 118.841 119.600 0.146 0.000 2.492 134 M HA 0.002 4.481 4.480 -0.002 0.000 0.262 134 M C 0.728 177.160 176.300 0.220 0.000 1.090 134 M CA 0.233 55.633 55.300 0.167 0.000 1.110 134 M CB 0.038 32.754 32.600 0.193 0.000 1.407 134 M HN 0.195 nan 8.290 nan 0.000 0.470 135 W N 1.061 122.381 121.300 0.033 0.000 2.359 135 W HA 0.461 5.120 4.660 -0.002 0.000 0.344 135 W C -0.089 176.447 176.519 0.028 0.000 1.170 135 W CA 0.389 57.753 57.345 0.032 0.000 1.296 135 W CB 1.472 30.939 29.460 0.012 0.000 1.197 135 W HN 0.152 nan 8.180 nan 0.000 0.618 136 G N 2.839 111.186 108.800 -0.755 0.000 2.324 136 G HA2 0.014 3.973 3.960 -0.002 0.000 0.293 136 G HA3 0.014 3.973 3.960 -0.002 0.000 0.293 136 G C -2.593 171.940 174.900 -0.611 0.000 1.297 136 G CA -0.519 44.307 45.100 -0.456 0.000 0.853 136 G HN 0.162 nan 8.290 nan 0.000 0.535 137 P HA -0.006 nan 4.420 nan 0.000 0.221 137 P C 1.317 178.471 177.300 -0.243 0.000 1.150 137 P CA 1.682 64.636 63.100 -0.242 0.000 0.800 137 P CB 0.184 31.813 31.700 -0.119 0.000 0.787 138 E N 0.036 120.102 120.200 -0.223 0.000 2.076 138 E HA -0.126 4.222 4.350 -0.002 0.000 0.190 138 E C 2.041 178.520 176.600 -0.201 0.000 0.979 138 E CA 0.823 57.116 56.400 -0.178 0.000 0.807 138 E CB -1.239 28.381 29.700 -0.133 0.000 0.761 138 E HN 0.151 nan 8.360 nan 0.000 0.454 139 M N 1.679 121.113 119.600 -0.276 0.000 2.086 139 M HA -0.092 4.387 4.480 -0.002 0.000 0.261 139 M C 2.464 178.614 176.300 -0.249 0.000 1.067 139 M CA 1.725 56.899 55.300 -0.209 0.000 1.116 139 M CB -0.296 32.169 32.600 -0.224 0.000 1.348 139 M HN 0.051 nan 8.290 nan 0.000 0.407 140 R N -0.330 119.751 120.500 -0.698 0.000 2.091 140 R HA -0.181 4.158 4.340 -0.002 0.000 0.238 140 R C 1.723 177.992 176.300 -0.051 0.000 1.136 140 R CA 1.973 57.823 56.100 -0.416 0.000 0.959 140 R CB -0.370 29.666 30.300 -0.440 0.000 0.856 140 R HN 0.464 nan 8.270 nan 0.000 0.437 141 N N 0.398 119.043 118.700 -0.092 0.000 2.244 141 N HA -0.104 4.635 4.740 -0.002 0.000 0.183 141 N C 1.529 177.066 175.510 0.045 0.000 1.016 141 N CA 1.310 54.354 53.050 -0.011 0.000 0.866 141 N CB -0.291 38.171 38.487 -0.043 0.000 0.980 141 N HN 0.312 nan 8.380 nan 0.000 0.430 142 A N 0.154 122.979 122.820 0.009 0.000 1.877 142 A HA -0.110 4.209 4.320 -0.002 0.000 0.216 142 A C 2.118 179.778 177.584 0.127 0.000 1.186 142 A CA 1.043 53.089 52.037 0.016 0.000 0.620 142 A CB -1.098 17.817 19.000 -0.141 0.000 0.822 142 A HN 0.375 nan 8.150 nan 0.000 0.443 143 W N -0.219 121.145 121.300 0.107 0.000 2.381 143 W HA 0.018 4.677 4.660 -0.001 0.000 0.301 143 W C 2.571 179.144 176.519 0.089 0.000 1.205 143 W CA 1.131 58.533 57.345 0.094 0.000 1.285 143 W CB -0.533 28.974 29.460 0.080 0.000 1.133 143 W HN 0.396 nan 8.180 nan 0.000 0.521 144 G N 0.296 109.279 108.800 0.305 0.000 2.446 144 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.217 144 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.217 144 G C 1.214 176.242 174.900 0.214 0.000 1.168 144 G CA 1.325 46.552 45.100 0.212 0.000 0.771 144 G HN 0.315 nan 8.290 nan 0.000 0.551 145 E N 0.512 120.823 120.200 0.186 0.000 2.072 145 E HA 0.006 4.355 4.350 -0.002 0.000 0.191 145 E C 2.953 179.595 176.600 0.071 0.000 0.985 145 E CA 0.695 57.194 56.400 0.165 0.000 0.801 145 E CB -0.193 29.643 29.700 0.225 0.000 0.750 145 E HN 0.409 nan 8.360 nan 0.000 0.452 146 A N 0.946 123.752 122.820 -0.023 0.000 1.877 146 A HA -0.229 4.089 4.320 -0.002 0.000 0.216 146 A C 2.065 179.578 177.584 -0.118 0.000 1.186 146 A CA 1.481 53.310 52.037 -0.347 0.000 0.620 146 A CB -0.840 17.846 19.000 -0.524 0.000 0.822 146 A HN 0.415 nan 8.150 nan 0.000 0.443 147 Y N 1.158 121.432 120.300 -0.043 0.000 2.145 147 Y HA -0.239 4.310 4.550 -0.003 0.000 0.286 147 Y C 1.864 177.743 175.900 -0.035 0.000 1.145 147 Y CA 2.115 60.214 58.100 -0.002 0.000 1.148 147 Y CB -0.232 38.276 38.460 0.079 0.000 0.981 147 Y HN 0.348 nan 8.280 nan 0.000 0.507 148 D N -0.032 120.467 120.400 0.165 0.000 2.149 148 D HA -0.206 4.433 4.640 -0.002 0.000 0.198 148 D C 2.045 178.274 176.300 -0.118 0.000 0.990 148 D CA 1.603 55.623 54.000 0.032 0.000 0.839 148 D CB -0.275 40.576 40.800 0.085 0.000 0.948 148 D HN 0.582 nan 8.370 nan 0.000 0.460 149 Q N -0.460 119.261 119.800 -0.132 0.000 2.083 149 Q HA -0.072 4.267 4.340 -0.002 0.000 0.198 149 Q C 2.187 178.056 176.000 -0.220 0.000 0.969 149 Q CA 0.315 56.019 55.803 -0.166 0.000 0.838 149 Q CB -0.083 28.547 28.738 -0.180 0.000 0.900 149 Q HN 0.191 nan 8.270 nan 0.000 0.436 150 L N 0.467 121.528 121.223 -0.270 0.000 1.989 150 L HA -0.183 4.156 4.340 -0.002 0.000 0.211 150 L C 2.144 178.795 176.870 -0.365 0.000 1.071 150 L CA 1.636 56.297 54.840 -0.297 0.000 0.749 150 L CB -0.682 41.186 42.059 -0.318 0.000 0.890 150 L HN -0.022 nan 8.230 nan 0.000 0.431 151 V N 0.074 119.680 119.914 -0.514 0.000 2.343 151 V HA -0.286 3.832 4.120 -0.002 0.000 0.247 151 V C 2.808 178.604 176.094 -0.496 0.000 1.051 151 V CA 1.611 63.519 62.300 -0.655 0.000 1.036 151 V CB -1.360 29.993 31.823 -0.784 0.000 0.654 151 V HN 0.635 nan 8.190 nan 0.000 0.451 152 A N -0.085 122.542 122.820 -0.322 0.000 1.940 152 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 152 A C 2.398 179.872 177.584 -0.184 0.000 1.176 152 A CA 2.169 54.076 52.037 -0.216 0.000 0.631 152 A CB -0.682 18.233 19.000 -0.142 0.000 0.814 152 A HN 0.575 nan 8.150 nan 0.000 0.446 153 A N -0.096 122.613 122.820 -0.185 0.000 1.897 153 A HA -0.001 4.318 4.320 -0.002 0.000 0.215 153 A C 2.093 179.603 177.584 -0.124 0.000 1.181 153 A CA 1.351 53.307 52.037 -0.135 0.000 0.620 153 A CB -0.575 18.348 19.000 -0.128 0.000 0.821 153 A HN 0.483 nan 8.150 nan 0.000 0.443 154 I N -0.336 120.131 120.570 -0.170 0.000 2.163 154 I HA -0.290 3.878 4.170 -0.002 0.000 0.243 154 I C 2.444 178.502 176.117 -0.100 0.000 1.085 154 I CA 1.618 62.843 61.300 -0.126 0.000 1.347 154 I CB -0.305 37.590 38.000 -0.175 0.000 1.044 154 I HN 0.255 nan 8.210 nan 0.000 0.408 155 K N 0.325 120.615 120.400 -0.183 0.000 2.152 155 K HA -0.210 4.109 4.320 -0.002 0.000 0.206 155 K C 2.190 178.761 176.600 -0.048 0.000 1.048 155 K CA 1.176 57.393 56.287 -0.117 0.000 0.933 155 K CB -0.136 32.255 32.500 -0.181 0.000 0.721 155 K HN 0.401 nan 8.250 nan 0.000 0.447 156 Q N 0.412 120.177 119.800 -0.059 0.000 2.170 156 Q HA -0.141 4.198 4.340 -0.002 0.000 0.203 156 Q C 1.138 177.133 176.000 -0.008 0.000 0.976 156 Q CA 1.020 56.804 55.803 -0.031 0.000 0.858 156 Q CB 0.185 28.900 28.738 -0.038 0.000 0.907 156 Q HN 0.308 nan 8.270 nan 0.000 0.433 157 E N -0.543 119.656 120.200 -0.001 0.000 2.476 157 E HA 0.049 4.398 4.350 -0.002 0.000 0.191 157 E C 1.003 177.632 176.600 0.048 0.000 1.064 157 E CA 0.196 56.610 56.400 0.023 0.000 0.866 157 E CB 0.213 29.930 29.700 0.028 0.000 0.952 157 E HN 0.407 nan 8.360 nan 0.000 0.492 158 M N -0.424 119.207 119.600 0.051 0.000 2.313 158 M HA 0.154 4.633 4.480 -0.002 0.000 0.273 158 M C 0.274 176.609 176.300 0.059 0.000 1.049 158 M CA 0.238 55.584 55.300 0.078 0.000 1.004 158 M CB 0.772 33.444 32.600 0.120 0.000 1.461 158 M HN -0.237 nan 8.290 nan 0.000 0.514 159 K N 0.197 120.620 120.400 0.038 0.000 2.400 159 K HA 0.574 4.892 4.320 -0.002 0.000 0.246 159 K C -2.262 174.351 176.600 0.021 0.000 0.995 159 K CA -1.506 54.798 56.287 0.029 0.000 0.840 159 K CB 1.285 33.798 32.500 0.021 0.000 1.293 159 K HN -0.193 nan 8.250 nan 0.000 0.445 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.108 63.100 0.014 0.000 0.800 160 P CB 0.000 31.707 31.700 0.012 0.000 0.726