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 3ocj_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXSPSXXXSH RAASADLAGX VRQARQRILL QGNVPGFDVA RQIELLHGLA DATA SEQUENCE ESELGRFLLL YRGLNAEWTH RLVTHQPGSG ALAPLERVFY ERLPAVLATR DATA SEQUENCE ERHGHFRRAL QRHLRPGCVV ASVPCGWXSE LLALDYSACP GVQLVGIDYD DATA SEQUENCE PEALDGATRL AAGHALAGQI TLHRQDAWKL DTREGYDLLT SNGLNIYEPD DATA SEQUENCE DARVTELYRR FWQALKPGGA LVTSFLTPPP ALSPDSPWDX QAIDPHDLQL DATA SEQUENCE QQLVFTRLIQ PRWNALRTHA QTRAQLEEAG FTDLRFEDDR ARLFPTVIAR DATA SEQUENCE KPA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.636 177.584 0.087 0.000 1.274 0 A CA 0.000 52.124 52.037 0.145 0.000 0.836 0 A CB 0.000 19.103 19.000 0.171 0.000 0.831 3 P HA 0.435 nan 4.420 nan 0.000 0.269 3 P C 0.383 177.650 177.300 -0.055 0.000 1.209 3 P CA 0.658 63.758 63.100 -0.000 0.000 0.776 3 P CB 0.247 31.948 31.700 0.001 0.000 0.876 9 H N 2.434 121.513 119.070 0.015 0.000 2.543 9 H HA 0.341 4.894 4.556 -0.006 0.000 0.269 9 H C 0.941 176.279 175.328 0.016 0.000 1.005 9 H CA 0.352 56.409 56.048 0.014 0.000 1.146 9 H CB 0.216 29.984 29.762 0.010 0.000 1.353 9 H HN 0.260 nan 8.280 nan 0.000 0.595 10 R N 0.332 120.897 120.500 0.109 0.000 2.549 10 R HA 0.586 4.923 4.340 -0.006 0.000 0.267 10 R C 0.189 176.520 176.300 0.051 0.000 1.045 10 R CA -0.683 55.459 56.100 0.070 0.000 1.115 10 R CB 0.907 31.236 30.300 0.048 0.000 1.121 10 R HN 0.160 nan 8.270 nan 0.000 0.543 11 A N 0.993 123.838 122.820 0.042 0.000 2.531 11 A HA 0.225 4.541 4.320 -0.006 0.000 0.236 11 A C 1.264 178.868 177.584 0.033 0.000 1.062 11 A CA 0.536 52.597 52.037 0.039 0.000 0.760 11 A CB 0.172 19.192 19.000 0.034 0.000 0.995 11 A HN 0.930 nan 8.150 nan 0.000 0.501 12 A N 2.052 124.900 122.820 0.046 0.000 1.978 12 A HA -0.114 4.202 4.320 -0.006 0.000 0.220 12 A C 2.434 180.015 177.584 -0.005 0.000 1.170 12 A CA 2.425 54.481 52.037 0.033 0.000 0.636 12 A CB -1.091 17.960 19.000 0.086 0.000 0.810 12 A HN 1.744 nan 8.150 nan 0.000 0.448 13 S N 0.130 115.837 115.700 0.011 0.000 2.399 13 S HA 0.013 4.480 4.470 -0.006 0.000 0.231 13 S C 2.041 176.635 174.600 -0.011 0.000 1.022 13 S CA 1.345 59.546 58.200 0.000 0.000 0.983 13 S CB -0.641 62.568 63.200 0.015 0.000 0.803 13 S HN 0.891 nan 8.310 nan 0.000 0.480 14 A N 2.341 125.158 122.820 -0.005 0.000 1.872 14 A HA -0.066 4.251 4.320 -0.006 0.000 0.214 14 A C 2.034 179.603 177.584 -0.025 0.000 1.187 14 A CA 1.475 53.508 52.037 -0.008 0.000 0.614 14 A CB -0.811 18.192 19.000 0.004 0.000 0.826 14 A HN 0.491 nan 8.150 nan 0.000 0.442 15 D N -0.349 120.030 120.400 -0.035 0.000 2.144 15 D HA -0.128 4.509 4.640 -0.006 0.000 0.199 15 D C 1.873 178.114 176.300 -0.098 0.000 0.984 15 D CA 1.310 55.272 54.000 -0.064 0.000 0.834 15 D CB -0.288 40.467 40.800 -0.074 0.000 0.955 15 D HN 0.348 nan 8.370 nan 0.000 0.465 16 L N 1.244 122.403 121.223 -0.106 0.000 2.017 16 L HA -0.114 4.223 4.340 -0.006 0.000 0.208 16 L C 2.204 179.026 176.870 -0.081 0.000 1.073 16 L CA 1.885 56.652 54.840 -0.120 0.000 0.745 16 L CB -0.736 41.261 42.059 -0.104 0.000 0.894 16 L HN -0.049 nan 8.230 nan 0.000 0.432 17 A N -0.309 122.479 122.820 -0.052 0.000 1.940 17 A HA 0.044 4.360 4.320 -0.006 0.000 0.219 17 A C 1.665 179.226 177.584 -0.038 0.000 1.176 17 A CA 1.163 53.179 52.037 -0.034 0.000 0.631 17 A CB -1.719 17.270 19.000 -0.019 0.000 0.814 17 A HN 0.535 nan 8.150 nan 0.000 0.446 21 R N 0.651 121.135 120.500 -0.027 0.000 2.091 21 R HA -0.198 4.138 4.340 -0.006 0.000 0.238 21 R C 2.151 178.437 176.300 -0.024 0.000 1.136 21 R CA 2.280 58.369 56.100 -0.019 0.000 0.959 21 R CB -0.230 30.059 30.300 -0.018 0.000 0.856 21 R HN 0.631 nan 8.270 nan 0.000 0.437 22 Q N -0.064 119.715 119.800 -0.035 0.000 2.084 22 Q HA -0.101 4.235 4.340 -0.006 0.000 0.202 22 Q C 2.188 178.165 176.000 -0.038 0.000 0.978 22 Q CA 1.551 57.331 55.803 -0.038 0.000 0.844 22 Q CB -0.126 28.583 28.738 -0.048 0.000 0.898 22 Q HN 0.368 nan 8.270 nan 0.000 0.426 23 A N 1.223 124.018 122.820 -0.043 0.000 1.930 23 A HA -0.195 4.122 4.320 -0.006 0.000 0.217 23 A C 2.034 179.604 177.584 -0.024 0.000 1.175 23 A CA 1.386 53.399 52.037 -0.041 0.000 0.627 23 A CB -0.467 18.504 19.000 -0.048 0.000 0.815 23 A HN 0.229 nan 8.150 nan 0.000 0.443 24 R N -0.283 120.208 120.500 -0.014 0.000 2.081 24 R HA -0.182 4.154 4.340 -0.006 0.000 0.235 24 R C 2.301 178.598 176.300 -0.005 0.000 1.131 24 R CA 1.827 57.925 56.100 -0.002 0.000 0.960 24 R CB -0.315 29.988 30.300 0.005 0.000 0.856 24 R HN 0.702 nan 8.270 nan 0.000 0.436 25 Q N -0.225 119.568 119.800 -0.011 0.000 2.084 25 Q HA -0.166 4.171 4.340 -0.006 0.000 0.202 25 Q C 2.209 178.202 176.000 -0.012 0.000 0.978 25 Q CA 1.576 57.372 55.803 -0.011 0.000 0.844 25 Q CB -0.107 28.622 28.738 -0.015 0.000 0.898 25 Q HN 0.355 nan 8.270 nan 0.000 0.426 26 R N 0.221 120.710 120.500 -0.018 0.000 2.120 26 R HA -0.084 4.253 4.340 -0.006 0.000 0.234 26 R C 2.204 178.496 176.300 -0.012 0.000 1.123 26 R CA 1.030 57.118 56.100 -0.019 0.000 0.975 26 R CB -0.235 30.047 30.300 -0.029 0.000 0.866 26 R HN 0.304 nan 8.270 nan 0.000 0.446 27 I N 0.709 121.274 120.570 -0.008 0.000 2.193 27 I HA -0.267 3.899 4.170 -0.006 0.000 0.240 27 I C 2.206 178.328 176.117 0.007 0.000 1.084 27 I CA 1.243 62.544 61.300 0.002 0.000 1.365 27 I CB -0.232 37.773 38.000 0.008 0.000 1.064 27 I HN 0.109 nan 8.210 nan 0.000 0.410 28 L N 0.196 121.422 121.223 0.005 0.000 2.083 28 L HA -0.198 4.139 4.340 -0.006 0.000 0.209 28 L C 2.427 179.299 176.870 0.004 0.000 1.083 28 L CA 1.259 56.103 54.840 0.006 0.000 0.752 28 L CB -0.453 41.608 42.059 0.004 0.000 0.899 28 L HN 0.296 nan 8.230 nan 0.000 0.433 29 L N -1.122 120.100 121.223 -0.000 0.000 2.270 29 L HA -0.110 4.226 4.340 -0.006 0.000 0.210 29 L C 2.269 179.139 176.870 -0.000 0.000 1.104 29 L CA 0.864 55.703 54.840 -0.002 0.000 0.804 29 L CB -0.170 41.885 42.059 -0.006 0.000 0.937 29 L HN 0.326 nan 8.230 nan 0.000 0.450 30 Q N -0.612 119.188 119.800 0.001 0.000 2.378 30 Q HA 0.231 4.567 4.340 -0.006 0.000 0.216 30 Q C 1.066 177.072 176.000 0.010 0.000 0.892 30 Q CA 0.404 56.209 55.803 0.002 0.000 0.931 30 Q CB 0.879 29.616 28.738 -0.002 0.000 1.086 30 Q HN 0.452 nan 8.270 nan 0.000 0.528 31 G N 1.919 110.727 108.800 0.014 0.000 2.645 31 G HA2 -0.250 3.707 3.960 -0.006 0.000 0.239 31 G HA3 -0.250 3.707 3.960 -0.006 0.000 0.239 31 G C -0.557 174.363 174.900 0.034 0.000 1.331 31 G CA -0.470 44.642 45.100 0.022 0.000 0.890 31 G HN 0.265 nan 8.290 nan 0.000 0.572 32 N N -0.217 118.507 118.700 0.040 0.000 2.374 32 N HA 0.397 5.134 4.740 -0.006 0.000 0.241 32 N C 0.673 176.222 175.510 0.066 0.000 1.262 32 N CA 0.633 53.718 53.050 0.058 0.000 0.880 32 N CB 1.126 39.642 38.487 0.048 0.000 1.105 32 N HN 1.553 nan 8.380 nan 0.000 0.438 33 V N -1.659 118.317 119.914 0.104 0.000 3.074 33 V HA 0.677 4.794 4.120 -0.006 0.000 0.314 33 V C -2.645 173.528 176.094 0.132 0.000 1.117 33 V CA -2.506 59.861 62.300 0.112 0.000 1.014 33 V CB 1.705 33.603 31.823 0.125 0.000 1.057 33 V HN 0.389 nan 8.190 nan 0.000 0.438 34 P HA 0.335 nan 4.420 nan 0.000 0.261 34 P C 0.938 178.282 177.300 0.073 0.000 1.203 34 P CA 1.875 65.020 63.100 0.074 0.000 0.767 34 P CB 0.451 32.191 31.700 0.065 0.000 0.785 35 G N 2.312 111.076 108.800 -0.061 0.000 2.234 35 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.235 35 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.235 35 G C -0.116 174.361 174.900 -0.705 0.000 0.997 35 G CA -0.521 44.362 45.100 -0.362 0.000 0.623 35 G HN 0.429 nan 8.290 nan 0.000 0.514 36 F N 2.603 122.578 119.950 0.042 0.000 2.828 36 F HA 0.472 4.995 4.527 -0.006 0.000 0.355 36 F C 0.023 175.841 175.800 0.029 0.000 1.200 36 F CA -0.917 57.107 58.000 0.041 0.000 1.062 36 F CB 1.278 40.297 39.000 0.032 0.000 1.351 36 F HN 0.177 nan 8.300 nan 0.000 0.504 37 D N 0.768 121.254 120.400 0.143 0.000 2.398 37 D HA 0.120 4.756 4.640 -0.006 0.000 0.247 37 D C 1.206 177.570 176.300 0.106 0.000 1.227 37 D CA -0.492 53.567 54.000 0.098 0.000 0.980 37 D CB 0.603 41.435 40.800 0.054 0.000 1.106 37 D HN 0.213 nan 8.370 nan 0.000 0.493 38 V N 0.457 120.413 119.914 0.070 0.000 2.282 38 V HA -0.282 3.835 4.120 -0.006 0.000 0.249 38 V C 2.542 178.672 176.094 0.060 0.000 1.057 38 V CA 2.853 65.187 62.300 0.058 0.000 1.032 38 V CB -1.205 30.640 31.823 0.038 0.000 0.645 38 V HN 0.780 nan 8.190 nan 0.000 0.447 39 A N 0.087 122.939 122.820 0.054 0.000 1.908 39 A HA -0.290 4.027 4.320 -0.006 0.000 0.218 39 A C 2.290 179.918 177.584 0.072 0.000 1.181 39 A CA 2.321 54.387 52.037 0.049 0.000 0.627 39 A CB -0.559 18.462 19.000 0.035 0.000 0.818 39 A HN 0.471 nan 8.150 nan 0.000 0.445 40 R N 0.059 120.621 120.500 0.104 0.000 2.075 40 R HA -0.095 4.241 4.340 -0.006 0.000 0.232 40 R C 2.177 178.580 176.300 0.171 0.000 1.126 40 R CA 2.091 58.285 56.100 0.157 0.000 0.963 40 R CB -0.766 29.664 30.300 0.217 0.000 0.858 40 R HN 0.697 nan 8.270 nan 0.000 0.435 41 Q N -0.374 119.513 119.800 0.145 0.000 2.124 41 Q HA -0.100 4.237 4.340 -0.006 0.000 0.202 41 Q C 2.139 178.184 176.000 0.075 0.000 0.977 41 Q CA 1.762 57.617 55.803 0.088 0.000 0.850 41 Q CB -0.142 28.630 28.738 0.057 0.000 0.901 41 Q HN 0.389 nan 8.270 nan 0.000 0.429 42 I N 0.770 121.383 120.570 0.073 0.000 2.315 42 I HA -0.252 3.914 4.170 -0.006 0.000 0.248 42 I C 1.967 178.143 176.117 0.099 0.000 1.117 42 I CA 1.150 62.491 61.300 0.068 0.000 1.404 42 I CB -0.204 37.823 38.000 0.046 0.000 1.071 42 I HN 0.245 nan 8.210 nan 0.000 0.419 43 E N 0.803 121.063 120.200 0.100 0.000 2.077 43 E HA -0.199 4.148 4.350 -0.006 0.000 0.193 43 E C 2.334 179.040 176.600 0.177 0.000 0.989 43 E CA 1.118 57.593 56.400 0.124 0.000 0.800 43 E CB -0.096 29.665 29.700 0.101 0.000 0.746 43 E HN 0.483 nan 8.360 nan 0.000 0.452 44 L N 0.507 121.832 121.223 0.171 0.000 2.046 44 L HA -0.188 4.148 4.340 -0.006 0.000 0.208 44 L C 2.593 179.583 176.870 0.201 0.000 1.077 44 L CA 0.500 55.473 54.840 0.221 0.000 0.747 44 L CB -0.425 41.733 42.059 0.164 0.000 0.896 44 L HN 0.197 nan 8.230 nan 0.000 0.432 45 L N -0.313 120.986 121.223 0.126 0.000 2.042 45 L HA -0.266 4.071 4.340 -0.006 0.000 0.210 45 L C 2.550 179.491 176.870 0.117 0.000 1.076 45 L CA 1.943 56.835 54.840 0.087 0.000 0.749 45 L CB -0.724 41.368 42.059 0.057 0.000 0.893 45 L HN 0.237 nan 8.230 nan 0.000 0.432 46 H N -0.887 118.220 119.070 0.062 0.000 2.387 46 H HA -0.045 4.508 4.556 -0.006 0.000 0.299 46 H C 2.088 177.463 175.328 0.079 0.000 1.090 46 H CA 1.763 57.845 56.048 0.056 0.000 1.332 46 H CB -0.453 29.337 29.762 0.047 0.000 1.386 46 H HN 0.414 nan 8.280 nan 0.000 0.516 47 G N 0.431 109.331 108.800 0.166 0.000 2.440 47 G HA2 -0.234 3.723 3.960 -0.006 0.000 0.218 47 G HA3 -0.234 3.723 3.960 -0.006 0.000 0.218 47 G C 1.748 176.750 174.900 0.170 0.000 1.154 47 G CA 0.921 46.109 45.100 0.147 0.000 0.767 47 G HN 0.404 nan 8.290 nan 0.000 0.552 48 L N 0.624 121.973 121.223 0.209 0.000 2.012 48 L HA -0.117 4.219 4.340 -0.006 0.000 0.210 48 L C 3.383 180.255 176.870 0.003 0.000 1.073 48 L CA 1.224 56.130 54.840 0.108 0.000 0.748 48 L CB -0.403 41.659 42.059 0.004 0.000 0.891 48 L HN 0.327 nan 8.230 nan 0.000 0.431 49 A N -1.007 121.783 122.820 -0.051 0.000 2.067 49 A HA -0.133 4.184 4.320 -0.006 0.000 0.219 49 A C 2.033 179.542 177.584 -0.126 0.000 1.158 49 A CA 1.126 53.104 52.037 -0.098 0.000 0.661 49 A CB -0.215 18.719 19.000 -0.111 0.000 0.801 49 A HN 0.327 nan 8.150 nan 0.000 0.452 50 E N 0.095 120.198 120.200 -0.161 0.000 2.478 50 E HA 0.039 4.385 4.350 -0.006 0.000 0.194 50 E C 0.448 177.028 176.600 -0.034 0.000 1.045 50 E CA 0.287 56.607 56.400 -0.132 0.000 0.868 50 E CB 0.043 29.636 29.700 -0.178 0.000 0.885 50 E HN 0.417 nan 8.360 nan 0.000 0.505 51 S N 0.244 115.941 115.700 -0.005 0.000 2.489 51 S HA 0.150 4.617 4.470 -0.006 0.000 0.291 51 S C 0.996 175.592 174.600 -0.007 0.000 1.151 51 S CA -0.532 57.685 58.200 0.029 0.000 1.082 51 S CB 1.467 64.721 63.200 0.090 0.000 1.019 51 S HN -0.041 nan 8.310 nan 0.000 0.492 52 E N 2.168 122.377 120.200 0.015 0.000 2.058 52 E HA -0.168 4.178 4.350 -0.006 0.000 0.194 52 E C 1.672 178.062 176.600 -0.349 0.000 0.997 52 E CA 1.211 57.610 56.400 -0.003 0.000 0.801 52 E CB -0.196 29.644 29.700 0.234 0.000 0.746 52 E HN 0.631 nan 8.360 nan 0.000 0.450 53 L N 0.865 121.703 121.223 -0.642 0.000 2.056 53 L HA -0.034 4.302 4.340 -0.006 0.000 0.207 53 L C 2.178 178.810 176.870 -0.398 0.000 1.078 53 L CA 2.206 56.455 54.840 -0.986 0.000 0.749 53 L CB -0.956 40.676 42.059 -0.711 0.000 0.901 53 L HN 0.094 nan 8.230 nan 0.000 0.433 54 G N -0.642 108.053 108.800 -0.175 0.000 2.440 54 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.218 54 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.218 54 G C 1.761 176.601 174.900 -0.100 0.000 1.154 54 G CA 0.822 45.869 45.100 -0.089 0.000 0.767 54 G HN 0.406 nan 8.290 nan 0.000 0.552 55 R N -0.904 119.542 120.500 -0.090 0.000 2.081 55 R HA -0.011 4.325 4.340 -0.006 0.000 0.235 55 R C 2.326 178.561 176.300 -0.108 0.000 1.131 55 R CA 1.187 57.235 56.100 -0.087 0.000 0.960 55 R CB -0.553 29.724 30.300 -0.038 0.000 0.856 55 R HN 0.428 nan 8.270 nan 0.000 0.436 56 F N 1.516 121.344 119.950 -0.203 0.000 2.126 56 F HA -0.179 4.345 4.527 -0.005 0.000 0.299 56 F C 1.948 177.691 175.800 -0.095 0.000 1.096 56 F CA 1.430 59.373 58.000 -0.095 0.000 1.255 56 F CB -0.069 38.798 39.000 -0.221 0.000 0.997 56 F HN -0.091 nan 8.300 nan 0.000 0.479 57 L N -0.445 120.805 121.223 0.045 0.000 2.093 57 L HA -0.218 4.119 4.340 -0.006 0.000 0.208 57 L C 2.401 179.173 176.870 -0.163 0.000 1.085 57 L CA 0.957 55.791 54.840 -0.009 0.000 0.755 57 L CB -0.689 41.363 42.059 -0.012 0.000 0.904 57 L HN 0.201 nan 8.230 nan 0.000 0.435 58 L N -0.672 120.436 121.223 -0.192 0.000 2.046 58 L HA -0.243 4.093 4.340 -0.006 0.000 0.208 58 L C 2.451 179.136 176.870 -0.307 0.000 1.077 58 L CA 1.269 55.980 54.840 -0.215 0.000 0.747 58 L CB -0.326 41.628 42.059 -0.176 0.000 0.896 58 L HN 0.256 nan 8.230 nan 0.000 0.432 59 L N -1.991 118.938 121.223 -0.490 0.000 2.044 59 L HA -0.189 4.148 4.340 -0.006 0.000 0.205 59 L C 1.946 178.339 176.870 -0.795 0.000 1.075 59 L CA 1.311 55.669 54.840 -0.802 0.000 0.747 59 L CB -0.226 40.978 42.059 -1.426 0.000 0.903 59 L HN 0.225 nan 8.230 nan 0.000 0.435 60 Y N -1.707 118.385 120.300 -0.347 0.000 2.430 60 Y HA 0.242 4.788 4.550 -0.006 0.000 0.248 60 Y C 0.794 176.590 175.900 -0.173 0.000 1.108 60 Y CA -0.847 57.060 58.100 -0.322 0.000 1.264 60 Y CB 0.196 38.298 38.460 -0.597 0.000 1.172 60 Y HN -0.019 nan 8.280 nan 0.000 0.520 61 R N 0.035 120.492 120.500 -0.072 0.000 3.651 61 R HA -0.137 4.199 4.340 -0.006 0.000 0.292 61 R C 0.352 176.638 176.300 -0.023 0.000 1.161 61 R CA 0.736 56.758 56.100 -0.131 0.000 0.787 61 R CB -1.907 28.288 30.300 -0.175 0.000 1.249 61 R HN 0.530 nan 8.270 nan 0.000 0.476 62 G N -0.795 108.150 108.800 0.242 0.000 2.495 62 G HA2 0.555 4.512 3.960 -0.006 0.000 0.294 62 G HA3 0.555 4.512 3.960 -0.006 0.000 0.294 62 G C -1.261 174.028 174.900 0.648 0.000 1.397 62 G CA -1.094 44.355 45.100 0.582 0.000 0.790 62 G HN -0.001 nan 8.290 nan 0.000 0.486 63 L N 1.476 123.061 121.223 0.603 0.000 2.322 63 L HA 0.460 4.796 4.340 -0.006 0.000 0.279 63 L C 0.127 177.157 176.870 0.266 0.000 1.036 63 L CA -1.172 53.902 54.840 0.390 0.000 0.807 63 L CB 1.777 43.965 42.059 0.214 0.000 1.226 63 L HN 0.784 nan 8.230 nan 0.000 0.433 64 N N 1.854 120.636 118.700 0.137 0.000 2.643 64 N HA 0.363 5.099 4.740 -0.006 0.000 0.305 64 N C 0.588 175.999 175.510 -0.165 0.000 1.283 64 N CA -0.197 52.864 53.050 0.020 0.000 0.946 64 N CB 0.583 39.105 38.487 0.058 0.000 1.149 64 N HN 0.527 nan 8.380 nan 0.000 0.600 65 A N -0.332 122.349 122.820 -0.232 0.000 1.877 65 A HA -0.202 4.115 4.320 -0.006 0.000 0.216 65 A C 2.006 178.995 177.584 -0.992 0.000 1.186 65 A CA 1.948 53.722 52.037 -0.438 0.000 0.620 65 A CB -1.169 17.664 19.000 -0.278 0.000 0.822 65 A HN 0.890 nan 8.150 nan 0.000 0.443 66 E N -1.245 118.271 120.200 -1.141 0.000 2.038 66 E HA -0.249 4.098 4.350 -0.006 0.000 0.195 66 E C 1.831 177.721 176.600 -1.183 0.000 1.000 66 E CA 1.613 57.020 56.400 -1.655 0.000 0.803 66 E CB -0.297 28.722 29.700 -1.134 0.000 0.750 66 E HN 0.793 nan 8.360 nan 0.000 0.448 67 W N 0.421 121.358 121.300 -0.606 0.000 2.436 67 W HA -0.035 4.621 4.660 -0.006 0.000 0.284 67 W C 2.531 178.849 176.519 -0.335 0.000 1.225 67 W CA 0.978 58.058 57.345 -0.442 0.000 1.271 67 W CB -0.200 28.947 29.460 -0.521 0.000 1.114 67 W HN 0.091 nan 8.180 nan 0.000 0.559 68 T N -0.897 113.566 114.554 -0.151 0.000 2.684 68 T HA -0.330 4.016 4.350 -0.006 0.000 0.267 68 T C 1.353 175.937 174.700 -0.193 0.000 1.036 68 T CA 2.037 64.049 62.100 -0.146 0.000 1.148 68 T CB -0.647 68.144 68.868 -0.129 0.000 0.863 68 T HN 0.252 nan 8.240 nan 0.000 0.436 69 H N 1.364 120.209 119.070 -0.376 0.000 2.290 69 H HA 0.016 4.568 4.556 -0.007 0.000 0.298 69 H C 2.448 177.666 175.328 -0.185 0.000 1.087 69 H CA 1.667 57.539 56.048 -0.294 0.000 1.291 69 H CB -0.024 29.525 29.762 -0.355 0.000 1.369 69 H HN 0.189 nan 8.280 nan 0.000 0.492 70 R N -0.595 119.780 120.500 -0.208 0.000 2.092 70 R HA -0.078 4.259 4.340 -0.006 0.000 0.231 70 R C 2.305 178.644 176.300 0.064 0.000 1.119 70 R CA 1.220 57.286 56.100 -0.057 0.000 0.970 70 R CB -0.320 29.974 30.300 -0.010 0.000 0.864 70 R HN 0.295 nan 8.270 nan 0.000 0.440 71 L N 0.856 122.088 121.223 0.015 0.000 2.023 71 L HA -0.124 4.213 4.340 -0.006 0.000 0.205 71 L C 2.299 179.125 176.870 -0.073 0.000 1.073 71 L CA 1.487 56.295 54.840 -0.054 0.000 0.745 71 L CB -0.404 41.556 42.059 -0.165 0.000 0.900 71 L HN 0.068 nan 8.230 nan 0.000 0.435 72 V N -3.028 116.770 119.914 -0.192 0.000 2.427 72 V HA -0.157 3.960 4.120 -0.006 0.000 0.248 72 V C 2.187 178.098 176.094 -0.305 0.000 1.051 72 V CA 1.984 64.112 62.300 -0.286 0.000 1.048 72 V CB -1.948 29.598 31.823 -0.462 0.000 0.666 72 V HN 0.677 nan 8.190 nan 0.000 0.456 73 T N -2.642 111.711 114.554 -0.335 0.000 3.129 73 T HA 0.076 4.423 4.350 -0.006 0.000 0.251 73 T C 0.837 175.482 174.700 -0.091 0.000 1.117 73 T CA 0.353 62.290 62.100 -0.272 0.000 1.034 73 T CB -1.028 67.588 68.868 -0.420 0.000 0.968 73 T HN 0.751 nan 8.240 nan 0.000 0.526 74 H N 2.661 121.688 119.070 -0.071 0.000 3.125 74 H HA 0.134 4.688 4.556 -0.003 0.000 0.310 74 H C 0.011 175.348 175.328 0.015 0.000 0.980 74 H CA 0.452 56.519 56.048 0.032 0.000 1.422 74 H CB 0.239 30.118 29.762 0.195 0.000 1.432 74 H HN 0.382 nan 8.280 nan 0.000 0.577 75 Q N 6.952 126.433 119.800 -0.532 0.000 2.296 75 Q HA 0.226 4.563 4.340 -0.006 0.000 0.257 75 Q C -2.282 173.349 176.000 -0.616 0.000 0.942 75 Q CA -2.147 53.411 55.803 -0.409 0.000 0.939 75 Q CB 1.091 29.692 28.738 -0.228 0.000 1.198 75 Q HN 0.630 nan 8.270 nan 0.000 0.429 76 P HA -0.092 nan 4.420 nan 0.000 0.262 76 P C 0.691 177.942 177.300 -0.082 0.000 1.182 76 P CA 1.111 64.155 63.100 -0.093 0.000 0.761 76 P CB 0.504 32.211 31.700 0.011 0.000 0.795 77 G N 1.838 110.640 108.800 0.003 0.000 2.241 77 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.244 77 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.244 77 G C 0.443 175.332 174.900 -0.019 0.000 0.998 77 G CA 0.302 45.402 45.100 -0.000 0.000 0.621 77 G HN 0.805 nan 8.290 nan 0.000 0.519 78 S N 0.095 115.744 115.700 -0.084 0.000 2.669 78 S HA 0.834 5.300 4.470 -0.006 0.000 0.270 78 S C 1.008 175.627 174.600 0.031 0.000 1.225 78 S CA 0.771 58.933 58.200 -0.064 0.000 0.991 78 S CB 1.859 64.974 63.200 -0.142 0.000 0.987 78 S HN 2.459 nan 8.310 nan 0.000 0.552 79 G N -0.150 108.663 108.800 0.022 0.000 2.828 79 G HA2 0.360 4.316 3.960 -0.006 0.000 0.463 79 G HA3 0.360 4.316 3.960 -0.006 0.000 0.463 79 G C -0.140 174.767 174.900 0.012 0.000 1.394 79 G CA -0.362 44.760 45.100 0.037 0.000 0.862 79 G HN 1.957 nan 8.290 nan 0.000 0.540 80 A N 0.095 122.915 122.820 -0.001 0.000 2.511 80 A HA 0.730 5.047 4.320 -0.006 0.000 0.340 80 A C 0.101 177.659 177.584 -0.042 0.000 1.396 80 A CA -0.275 51.755 52.037 -0.010 0.000 0.887 80 A CB 0.123 19.128 19.000 0.008 0.000 1.145 80 A HN 1.048 nan 8.150 nan 0.000 0.497 81 L N 1.814 122.994 121.223 -0.073 0.000 2.362 81 L HA 0.716 5.052 4.340 -0.006 0.000 0.271 81 L C 0.765 177.593 176.870 -0.070 0.000 1.002 81 L CA -0.860 53.909 54.840 -0.120 0.000 0.818 81 L CB 2.008 43.916 42.059 -0.251 0.000 1.298 81 L HN 0.674 nan 8.230 nan 0.000 0.420 82 A N 3.288 126.077 122.820 -0.053 0.000 2.406 82 A HA 0.334 4.651 4.320 -0.006 0.000 0.243 82 A C -1.762 175.783 177.584 -0.064 0.000 1.082 82 A CA -0.798 51.216 52.037 -0.038 0.000 0.786 82 A CB -0.184 18.805 19.000 -0.019 0.000 1.029 82 A HN 0.630 nan 8.150 nan 0.000 0.495 83 P HA -0.162 nan 4.420 nan 0.000 0.214 83 P C 1.566 178.785 177.300 -0.135 0.000 1.163 83 P CA 0.846 63.904 63.100 -0.070 0.000 0.889 83 P CB 0.052 31.726 31.700 -0.044 0.000 0.790 84 L N -0.041 121.072 121.223 -0.183 0.000 2.056 84 L HA -0.122 4.214 4.340 -0.006 0.000 0.207 84 L C 2.358 178.833 176.870 -0.657 0.000 1.078 84 L CA 1.825 56.418 54.840 -0.411 0.000 0.749 84 L CB -1.371 40.479 42.059 -0.347 0.000 0.901 84 L HN -0.047 nan 8.230 nan 0.000 0.433 85 E N -0.570 119.446 120.200 -0.307 0.000 2.097 85 E HA -0.331 4.016 4.350 -0.006 0.000 0.196 85 E C 2.423 179.024 176.600 0.002 0.000 1.000 85 E CA 1.570 57.934 56.400 -0.059 0.000 0.804 85 E CB -0.156 29.560 29.700 0.026 0.000 0.740 85 E HN 0.423 nan 8.360 nan 0.000 0.454 86 R N -0.048 120.393 120.500 -0.098 0.000 2.092 86 R HA -0.109 4.227 4.340 -0.006 0.000 0.231 86 R C 2.273 178.580 176.300 0.012 0.000 1.119 86 R CA 1.235 57.300 56.100 -0.057 0.000 0.970 86 R CB -0.050 30.213 30.300 -0.062 0.000 0.864 86 R HN 0.111 nan 8.270 nan 0.000 0.440 87 V N 0.917 120.777 119.914 -0.090 0.000 2.332 87 V HA -0.252 3.864 4.120 -0.006 0.000 0.248 87 V C 2.066 178.220 176.094 0.101 0.000 1.055 87 V CA 1.700 63.974 62.300 -0.044 0.000 1.038 87 V CB -0.620 31.122 31.823 -0.136 0.000 0.651 87 V HN 0.219 nan 8.190 nan 0.000 0.450 88 F N -0.789 119.222 119.950 0.102 0.000 2.134 88 F HA -0.134 4.389 4.527 -0.006 0.000 0.299 88 F C 2.309 178.153 175.800 0.073 0.000 1.097 88 F CA 0.962 59.010 58.000 0.079 0.000 1.264 88 F CB -1.409 37.639 39.000 0.081 0.000 1.001 88 F HN 0.158 nan 8.300 nan 0.000 0.479 89 Y N -0.089 120.281 120.300 0.117 0.000 2.352 89 Y HA -0.116 4.430 4.550 -0.006 0.000 0.292 89 Y C 2.010 177.922 175.900 0.021 0.000 1.136 89 Y CA 1.413 59.500 58.100 -0.022 0.000 1.227 89 Y CB -0.318 37.974 38.460 -0.279 0.000 0.991 89 Y HN 0.189 nan 8.280 nan 0.000 0.545 90 E N -1.810 118.515 120.200 0.208 0.000 2.485 90 E HA 0.146 4.492 4.350 -0.006 0.000 0.213 90 E C 1.522 178.192 176.600 0.117 0.000 0.923 90 E CA 0.027 56.529 56.400 0.171 0.000 1.054 90 E CB 0.507 30.309 29.700 0.170 0.000 1.077 90 E HN 0.333 nan 8.360 nan 0.000 0.509 91 R N 0.064 120.633 120.500 0.114 0.000 2.435 91 R HA 0.269 4.606 4.340 -0.006 0.000 0.221 91 R C 0.295 176.635 176.300 0.067 0.000 0.885 91 R CA -0.151 56.002 56.100 0.090 0.000 1.018 91 R CB 0.706 31.067 30.300 0.101 0.000 1.259 91 R HN -0.031 nan 8.270 nan 0.000 0.597 92 L N 3.159 124.425 121.223 0.072 0.000 2.513 92 L HA 0.066 4.402 4.340 -0.006 0.000 0.272 92 L C -1.579 175.276 176.870 -0.026 0.000 1.187 92 L CA -1.307 53.534 54.840 0.001 0.000 0.895 92 L CB 0.414 42.466 42.059 -0.012 0.000 1.147 92 L HN -0.216 nan 8.230 nan 0.000 0.483 93 P HA -0.216 nan 4.420 nan 0.000 0.216 93 P C 1.309 178.551 177.300 -0.095 0.000 1.153 93 P CA 1.574 64.616 63.100 -0.098 0.000 0.858 93 P CB 0.256 31.861 31.700 -0.158 0.000 0.789 94 A N -0.933 121.847 122.820 -0.067 0.000 1.969 94 A HA -0.123 4.193 4.320 -0.006 0.000 0.218 94 A C 2.271 179.858 177.584 0.005 0.000 1.169 94 A CA 1.508 53.533 52.037 -0.019 0.000 0.635 94 A CB -1.575 17.489 19.000 0.107 0.000 0.810 94 A HN 0.041 nan 8.150 nan 0.000 0.445 95 V N 0.013 119.934 119.914 0.013 0.000 2.379 95 V HA -0.214 3.902 4.120 -0.006 0.000 0.245 95 V C 2.517 178.610 176.094 -0.001 0.000 1.044 95 V CA 1.738 64.036 62.300 -0.003 0.000 1.036 95 V CB -0.742 31.086 31.823 0.007 0.000 0.664 95 V HN 0.570 nan 8.190 nan 0.000 0.453 96 L N 0.266 121.490 121.223 0.002 0.000 2.042 96 L HA -0.189 4.147 4.340 -0.006 0.000 0.210 96 L C 2.732 179.596 176.870 -0.010 0.000 1.076 96 L CA 1.677 56.517 54.840 -0.001 0.000 0.749 96 L CB -0.798 41.257 42.059 -0.006 0.000 0.893 96 L HN 0.367 nan 8.230 nan 0.000 0.432 97 A N -1.049 121.768 122.820 -0.006 0.000 1.902 97 A HA -0.234 4.082 4.320 -0.006 0.000 0.217 97 A C 2.429 180.033 177.584 0.033 0.000 1.181 97 A CA 2.347 54.398 52.037 0.024 0.000 0.623 97 A CB -0.896 18.124 19.000 0.034 0.000 0.818 97 A HN 0.358 nan 8.150 nan 0.000 0.443 98 T N -1.089 113.501 114.554 0.061 0.000 2.915 98 T HA -0.097 4.250 4.350 -0.006 0.000 0.269 98 T C 2.031 176.636 174.700 -0.159 0.000 1.071 98 T CA 1.339 63.385 62.100 -0.090 0.000 1.132 98 T CB -0.300 68.569 68.868 0.003 0.000 0.878 98 T HN 0.529 nan 8.240 nan 0.000 0.479 99 R N 0.498 120.947 120.500 -0.084 0.000 2.092 99 R HA -0.001 4.336 4.340 -0.006 0.000 0.231 99 R C 2.451 178.717 176.300 -0.057 0.000 1.119 99 R CA 1.353 57.414 56.100 -0.065 0.000 0.970 99 R CB -0.161 30.118 30.300 -0.035 0.000 0.864 99 R HN 0.569 nan 8.270 nan 0.000 0.440 100 E N 0.492 120.651 120.200 -0.068 0.000 2.051 100 E HA -0.197 4.149 4.350 -0.006 0.000 0.192 100 E C 2.129 178.658 176.600 -0.119 0.000 0.991 100 E CA 0.806 57.144 56.400 -0.103 0.000 0.799 100 E CB -0.119 29.567 29.700 -0.023 0.000 0.748 100 E HN 0.207 nan 8.360 nan 0.000 0.449 101 R N 0.537 120.984 120.500 -0.088 0.000 2.083 101 R HA -0.241 4.096 4.340 -0.006 0.000 0.237 101 R C 2.300 178.512 176.300 -0.147 0.000 1.137 101 R CA 2.015 58.041 56.100 -0.124 0.000 0.951 101 R CB -0.414 29.555 30.300 -0.552 0.000 0.851 101 R HN 0.256 nan 8.270 nan 0.000 0.434 102 H N -0.531 118.337 119.070 -0.337 0.000 2.353 102 H HA -0.078 4.474 4.556 -0.007 0.000 0.298 102 H C 1.845 177.110 175.328 -0.105 0.000 1.103 102 H CA 2.344 58.226 56.048 -0.276 0.000 1.293 102 H CB -0.642 28.978 29.762 -0.236 0.000 1.372 102 H HN 0.423 nan 8.280 nan 0.000 0.501 103 G N -0.566 108.146 108.800 -0.146 0.000 2.418 103 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.217 103 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.217 103 G C 1.377 176.168 174.900 -0.181 0.000 1.158 103 G CA 0.957 45.927 45.100 -0.216 0.000 0.771 103 G HN 0.488 nan 8.290 nan 0.000 0.545 104 H N -0.427 118.652 119.070 0.015 0.000 2.389 104 H HA 0.023 4.576 4.556 -0.005 0.000 0.299 104 H C 2.429 177.809 175.328 0.086 0.000 1.081 104 H CA 0.815 56.893 56.048 0.051 0.000 1.345 104 H CB -0.393 29.411 29.762 0.070 0.000 1.393 104 H HN 0.317 nan 8.280 nan 0.000 0.520 105 F N 1.414 121.330 119.950 -0.057 0.000 2.095 105 F HA -0.149 4.374 4.527 -0.007 0.000 0.298 105 F C 2.703 178.421 175.800 -0.138 0.000 1.104 105 F CA 1.137 59.070 58.000 -0.111 0.000 1.232 105 F CB -0.355 38.551 39.000 -0.156 0.000 0.987 105 F HN 0.011 nan 8.300 nan 0.000 0.475 106 R N -0.313 120.174 120.500 -0.022 0.000 2.073 106 R HA -0.129 4.208 4.340 -0.006 0.000 0.234 106 R C 2.341 178.608 176.300 -0.055 0.000 1.134 106 R CA 1.398 57.441 56.100 -0.095 0.000 0.952 106 R CB -0.337 29.851 30.300 -0.186 0.000 0.850 106 R HN 0.243 nan 8.270 nan 0.000 0.433 107 R N 0.077 120.560 120.500 -0.027 0.000 2.081 107 R HA -0.081 4.255 4.340 -0.006 0.000 0.235 107 R C 2.314 178.618 176.300 0.007 0.000 1.131 107 R CA 1.390 57.486 56.100 -0.008 0.000 0.960 107 R CB -0.315 30.002 30.300 0.029 0.000 0.856 107 R HN 0.212 nan 8.270 nan 0.000 0.436 108 A N 1.200 124.032 122.820 0.020 0.000 1.873 108 A HA -0.099 4.218 4.320 -0.006 0.000 0.215 108 A C 2.194 179.833 177.584 0.091 0.000 1.186 108 A CA 1.024 53.094 52.037 0.054 0.000 0.616 108 A CB -0.485 18.481 19.000 -0.056 0.000 0.823 108 A HN 0.151 nan 8.150 nan 0.000 0.442 109 L N -1.065 120.148 121.223 -0.018 0.000 2.046 109 L HA -0.231 4.106 4.340 -0.006 0.000 0.208 109 L C 2.845 179.709 176.870 -0.010 0.000 1.077 109 L CA 1.708 56.535 54.840 -0.022 0.000 0.747 109 L CB -0.488 41.539 42.059 -0.053 0.000 0.896 109 L HN 0.457 nan 8.230 nan 0.000 0.432 110 Q N 0.541 120.313 119.800 -0.047 0.000 2.096 110 Q HA -0.249 4.087 4.340 -0.006 0.000 0.204 110 Q C 2.270 178.231 176.000 -0.066 0.000 0.982 110 Q CA 1.742 57.496 55.803 -0.082 0.000 0.850 110 Q CB -0.188 28.494 28.738 -0.094 0.000 0.901 110 Q HN 0.273 nan 8.270 nan 0.000 0.422 111 R N -1.261 119.204 120.500 -0.059 0.000 2.096 111 R HA -0.169 4.167 4.340 -0.006 0.000 0.235 111 R C 1.599 177.766 176.300 -0.221 0.000 1.127 111 R CA 1.711 57.724 56.100 -0.145 0.000 0.968 111 R CB -0.219 29.969 30.300 -0.186 0.000 0.861 111 R HN 0.490 nan 8.270 nan 0.000 0.440 112 H N -0.672 118.361 119.070 -0.062 0.000 2.563 112 H HA 0.045 4.598 4.556 -0.006 0.000 0.264 112 H C 0.103 175.407 175.328 -0.040 0.000 0.957 112 H CA -0.171 55.845 56.048 -0.053 0.000 1.173 112 H CB 0.252 29.974 29.762 -0.066 0.000 1.420 112 H HN 0.088 nan 8.280 nan 0.000 0.551 113 L N 2.498 123.747 121.223 0.044 0.000 2.490 113 L HA 0.035 4.371 4.340 -0.006 0.000 0.274 113 L C 0.205 177.086 176.870 0.019 0.000 1.201 113 L CA 0.611 55.468 54.840 0.028 0.000 0.869 113 L CB 0.238 42.288 42.059 -0.015 0.000 1.123 113 L HN 0.012 nan 8.230 nan 0.000 0.484 114 R N 3.753 124.275 120.500 0.037 0.000 2.808 114 R HA 0.508 4.844 4.340 -0.006 0.000 0.272 114 R C -2.623 173.704 176.300 0.046 0.000 0.995 114 R CA -2.338 53.780 56.100 0.029 0.000 0.917 114 R CB 0.976 31.289 30.300 0.022 0.000 1.217 114 R HN 0.290 nan 8.270 nan 0.000 0.471 115 P HA 0.035 nan 4.420 nan 0.000 0.264 115 P C 0.661 177.984 177.300 0.039 0.000 1.183 115 P CA 1.034 64.161 63.100 0.044 0.000 0.763 115 P CB 0.376 32.094 31.700 0.030 0.000 0.807 116 G N 1.307 110.132 108.800 0.042 0.000 2.184 116 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.264 116 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.264 116 G C 0.404 175.326 174.900 0.037 0.000 0.975 116 G CA -0.125 44.994 45.100 0.032 0.000 0.642 116 G HN 0.662 nan 8.290 nan 0.000 0.536 117 C N 0.108 119.437 119.300 0.049 0.000 2.689 117 C HA 0.500 4.956 4.460 -0.006 0.000 0.409 117 C C 1.207 176.231 174.990 0.058 0.000 1.293 117 C CA -0.221 58.828 59.018 0.052 0.000 2.136 117 C CB 0.984 28.758 27.740 0.058 0.000 2.719 117 C HN 0.418 nan 8.230 nan 0.000 0.644 118 V N 4.495 124.450 119.914 0.068 0.000 2.350 118 V HA 0.388 4.505 4.120 -0.006 0.000 0.276 118 V C -0.094 176.047 176.094 0.079 0.000 1.028 118 V CA -0.173 62.180 62.300 0.089 0.000 0.860 118 V CB 1.208 33.118 31.823 0.145 0.000 0.990 118 V HN 0.672 nan 8.190 nan 0.000 0.453 119 V N 4.325 124.251 119.914 0.021 0.000 2.448 119 V HA 0.831 4.948 4.120 -0.006 0.000 0.295 119 V C 0.327 176.322 176.094 -0.165 0.000 1.025 119 V CA -0.502 61.773 62.300 -0.042 0.000 0.859 119 V CB 1.631 33.455 31.823 0.001 0.000 0.988 119 V HN 0.948 nan 8.190 nan 0.000 0.431 120 A N 3.289 125.910 122.820 -0.330 0.000 2.340 120 A HA 0.870 5.186 4.320 -0.006 0.000 0.331 120 A C -0.199 177.199 177.584 -0.310 0.000 1.140 120 A CA -0.541 51.192 52.037 -0.507 0.000 0.801 120 A CB 1.799 20.051 19.000 -1.246 0.000 1.234 120 A HN 0.777 nan 8.150 nan 0.000 0.469 121 S N 0.651 116.220 115.700 -0.217 0.000 2.502 121 S HA 0.664 5.130 4.470 -0.006 0.000 0.304 121 S C -1.335 173.202 174.600 -0.104 0.000 1.097 121 S CA -0.403 57.717 58.200 -0.132 0.000 1.045 121 S CB 0.860 64.032 63.200 -0.046 0.000 1.019 121 S HN 1.059 nan 8.310 nan 0.000 0.481 122 V N 7.083 126.935 119.914 -0.102 0.000 2.559 122 V HA 0.458 4.574 4.120 -0.006 0.000 0.289 122 V C -2.510 173.595 176.094 0.019 0.000 1.036 122 V CA -1.479 60.802 62.300 -0.031 0.000 0.887 122 V CB 1.882 33.699 31.823 -0.010 0.000 1.022 122 V HN 0.770 nan 8.190 nan 0.000 0.442 123 P HA 0.185 nan 4.420 nan 0.000 0.280 123 P C 1.030 178.361 177.300 0.052 0.000 1.244 123 P CA -0.252 62.881 63.100 0.056 0.000 0.784 123 P CB 1.448 33.189 31.700 0.069 0.000 0.913 124 C N 1.362 120.692 119.300 0.050 0.000 2.448 124 C HA 0.254 4.711 4.460 -0.006 0.000 0.280 124 C C 1.766 176.802 174.990 0.077 0.000 1.398 124 C CA 0.757 59.803 59.018 0.047 0.000 1.774 124 C CB -1.805 25.953 27.740 0.031 0.000 1.888 124 C HN 0.758 nan 8.230 nan 0.000 0.519 125 G N 0.169 109.022 108.800 0.088 0.000 2.614 125 G HA2 -0.280 3.677 3.960 -0.006 0.000 0.303 125 G HA3 -0.280 3.677 3.960 -0.006 0.000 0.303 125 G C -0.218 174.832 174.900 0.250 0.000 1.270 125 G CA 0.720 45.883 45.100 0.105 0.000 0.988 125 G HN 0.618 nan 8.290 nan 0.000 0.551 129 E N 3.130 123.486 120.200 0.261 0.000 2.072 129 E HA 0.023 4.369 4.350 -0.006 0.000 0.190 129 E C 1.786 178.447 176.600 0.102 0.000 0.982 129 E CA 1.006 57.500 56.400 0.156 0.000 0.803 129 E CB -0.657 29.111 29.700 0.114 0.000 0.755 129 E HN 0.553 nan 8.360 nan 0.000 0.453 130 L N 0.357 121.644 121.223 0.107 0.000 2.093 130 L HA -0.040 4.296 4.340 -0.006 0.000 0.208 130 L C 2.744 179.713 176.870 0.166 0.000 1.085 130 L CA 0.748 55.660 54.840 0.120 0.000 0.755 130 L CB -0.372 41.733 42.059 0.077 0.000 0.904 130 L HN 0.067 nan 8.230 nan 0.000 0.435 131 L N -0.435 120.838 121.223 0.084 0.000 2.478 131 L HA -0.015 4.322 4.340 -0.006 0.000 0.223 131 L C 2.391 179.422 176.870 0.268 0.000 1.140 131 L CA 0.327 55.184 54.840 0.028 0.000 0.842 131 L CB -0.396 41.620 42.059 -0.071 0.000 0.953 131 L HN 0.182 nan 8.230 nan 0.000 0.452 132 A N -0.455 122.486 122.820 0.201 0.000 2.238 132 A HA 0.247 4.563 4.320 -0.006 0.000 0.210 132 A C 1.064 178.699 177.584 0.085 0.000 1.179 132 A CA -0.154 51.980 52.037 0.161 0.000 0.827 132 A CB -0.014 19.063 19.000 0.129 0.000 0.856 132 A HN 0.199 nan 8.150 nan 0.000 0.488 133 L N 0.037 121.283 121.223 0.039 0.000 2.472 133 L HA 0.209 4.546 4.340 -0.006 0.000 0.260 133 L C -0.007 176.686 176.870 -0.295 0.000 1.209 133 L CA -0.570 54.140 54.840 -0.217 0.000 0.817 133 L CB 0.295 42.074 42.059 -0.467 0.000 1.106 133 L HN 0.138 nan 8.230 nan 0.000 0.479 134 D N -0.203 119.992 120.400 -0.342 0.000 2.359 134 D HA 0.137 4.774 4.640 -0.006 0.000 0.230 134 D C -0.234 175.868 176.300 -0.330 0.000 1.118 134 D CA -0.087 53.784 54.000 -0.215 0.000 0.844 134 D CB 0.672 41.401 40.800 -0.120 0.000 1.059 134 D HN 0.257 nan 8.370 nan 0.000 0.493 135 Y N 1.366 121.683 120.300 0.029 0.000 2.485 135 Y HA 0.036 4.582 4.550 -0.006 0.000 0.260 135 Y C 2.364 178.271 175.900 0.011 0.000 1.173 135 Y CA 0.012 58.128 58.100 0.028 0.000 1.252 135 Y CB 0.138 38.630 38.460 0.053 0.000 1.123 135 Y HN 0.414 nan 8.280 nan 0.000 0.524 136 S N -0.303 115.450 115.700 0.089 0.000 2.419 136 S HA -0.142 4.325 4.470 -0.006 0.000 0.233 136 S C 1.742 176.367 174.600 0.041 0.000 1.016 136 S CA 1.060 59.293 58.200 0.055 0.000 0.974 136 S CB -0.157 63.056 63.200 0.022 0.000 0.786 136 S HN 0.316 nan 8.310 nan 0.000 0.492 137 A N -0.916 121.924 122.820 0.033 0.000 2.508 137 A HA 0.511 4.827 4.320 -0.006 0.000 0.257 137 A C 0.547 178.153 177.584 0.037 0.000 1.226 137 A CA -0.261 51.790 52.037 0.023 0.000 0.947 137 A CB -0.002 18.998 19.000 0.002 0.000 1.079 137 A HN 0.533 nan 8.150 nan 0.000 0.531 138 C N 2.569 121.914 119.300 0.075 0.000 3.075 138 C HA 0.391 4.848 4.460 -0.006 0.000 0.262 138 C C -2.468 172.597 174.990 0.125 0.000 1.371 138 C CA -1.618 57.459 59.018 0.100 0.000 1.594 138 C CB -0.235 27.578 27.740 0.121 0.000 1.849 138 C HN 0.434 nan 8.230 nan 0.000 0.475 139 P HA 0.262 nan 4.420 nan 0.000 0.272 139 P C 0.865 178.192 177.300 0.045 0.000 1.223 139 P CA 1.224 64.358 63.100 0.056 0.000 0.784 139 P CB 0.681 32.402 31.700 0.034 0.000 0.923 140 G N 0.521 109.335 108.800 0.023 0.000 2.148 140 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.254 140 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.254 140 G C 0.082 174.989 174.900 0.013 0.000 0.981 140 G CA -0.048 45.058 45.100 0.011 0.000 0.670 140 G HN 0.534 nan 8.290 nan 0.000 0.528 141 V N 0.846 120.773 119.914 0.022 0.000 2.673 141 V HA 0.259 4.376 4.120 -0.006 0.000 0.303 141 V C 0.799 176.876 176.094 -0.028 0.000 1.046 141 V CA 0.686 63.002 62.300 0.027 0.000 1.126 141 V CB 1.259 33.142 31.823 0.101 0.000 0.934 141 V HN 0.517 nan 8.190 nan 0.000 0.487 142 Q N 4.590 124.388 119.800 -0.004 0.000 2.293 142 Q HA 0.641 4.978 4.340 -0.006 0.000 0.261 142 Q C -1.127 174.861 176.000 -0.019 0.000 0.960 142 Q CA -0.535 55.258 55.803 -0.016 0.000 0.882 142 Q CB 2.238 30.985 28.738 0.016 0.000 1.275 142 Q HN 0.592 nan 8.270 nan 0.000 0.445 143 L N 2.202 123.393 121.223 -0.053 0.000 2.317 143 L HA 0.664 5.001 4.340 -0.006 0.000 0.281 143 L C -0.709 176.129 176.870 -0.053 0.000 1.024 143 L CA -1.084 53.719 54.840 -0.062 0.000 0.810 143 L CB 1.609 43.608 42.059 -0.099 0.000 1.240 143 L HN 0.306 nan 8.230 nan 0.000 0.427 144 V N 1.442 121.312 119.914 -0.074 0.000 2.531 144 V HA 0.677 4.794 4.120 -0.006 0.000 0.301 144 V C 0.231 176.278 176.094 -0.079 0.000 1.034 144 V CA -0.509 61.761 62.300 -0.051 0.000 0.865 144 V CB 1.815 33.609 31.823 -0.048 0.000 0.995 144 V HN 0.878 nan 8.190 nan 0.000 0.424 145 G N 4.682 113.469 108.800 -0.023 0.000 2.470 145 G HA2 0.783 4.740 3.960 -0.006 0.000 0.320 145 G HA3 0.783 4.740 3.960 -0.006 0.000 0.320 145 G C -1.047 173.889 174.900 0.060 0.000 1.245 145 G CA -0.487 44.608 45.100 -0.010 0.000 0.935 145 G HN 0.593 nan 8.290 nan 0.000 0.476 146 I N 2.048 122.655 120.570 0.061 0.000 2.436 146 I HA 0.456 4.623 4.170 -0.006 0.000 0.289 146 I C -1.188 174.990 176.117 0.103 0.000 1.010 146 I CA -0.676 60.694 61.300 0.117 0.000 1.098 146 I CB 2.383 40.448 38.000 0.109 0.000 1.266 146 I HN 0.313 nan 8.210 nan 0.000 0.434 147 D N 3.339 123.820 120.400 0.136 0.000 2.736 147 D HA 0.122 4.759 4.640 -0.006 0.000 0.223 147 D C -0.669 175.772 176.300 0.235 0.000 1.231 147 D CA -0.348 53.743 54.000 0.151 0.000 0.818 147 D CB 2.286 43.159 40.800 0.122 0.000 1.587 147 D HN 0.383 nan 8.370 nan 0.000 0.463 148 Y N 1.141 121.484 120.300 0.071 0.000 2.517 148 Y HA 0.116 4.662 4.550 -0.006 0.000 0.281 148 Y C 0.235 176.170 175.900 0.058 0.000 1.125 148 Y CA 0.321 58.464 58.100 0.073 0.000 1.283 148 Y CB 0.254 38.767 38.460 0.088 0.000 1.042 148 Y HN 0.284 nan 8.280 nan 0.000 0.547 149 D N 0.690 121.159 120.400 0.115 0.000 2.347 149 D HA 0.164 4.801 4.640 -0.006 0.000 0.235 149 D C -2.061 174.258 176.300 0.032 0.000 1.149 149 D CA -2.524 51.489 54.000 0.023 0.000 0.850 149 D CB 1.676 42.505 40.800 0.048 0.000 1.061 149 D HN 0.012 nan 8.370 nan 0.000 0.487 150 P HA -0.110 nan 4.420 nan 0.000 0.219 150 P C 0.963 178.277 177.300 0.023 0.000 1.146 150 P CA 0.760 63.863 63.100 0.006 0.000 0.808 150 P CB 0.428 32.116 31.700 -0.019 0.000 0.779 151 E N -0.378 119.844 120.200 0.036 0.000 2.150 151 E HA -0.097 4.249 4.350 -0.006 0.000 0.193 151 E C 2.041 178.732 176.600 0.151 0.000 0.985 151 E CA 1.212 57.656 56.400 0.073 0.000 0.814 151 E CB -0.770 28.977 29.700 0.078 0.000 0.752 151 E HN 0.182 nan 8.360 nan 0.000 0.466 152 A N 1.243 124.154 122.820 0.152 0.000 1.877 152 A HA -0.130 4.186 4.320 -0.006 0.000 0.216 152 A C 2.373 180.061 177.584 0.174 0.000 1.186 152 A CA 1.040 53.218 52.037 0.235 0.000 0.620 152 A CB -0.673 18.417 19.000 0.150 0.000 0.822 152 A HN 0.177 nan 8.150 nan 0.000 0.443 153 L N -0.527 120.743 121.223 0.078 0.000 2.056 153 L HA -0.184 4.153 4.340 -0.006 0.000 0.207 153 L C 2.113 178.952 176.870 -0.052 0.000 1.078 153 L CA 1.455 56.304 54.840 0.014 0.000 0.749 153 L CB -0.859 41.206 42.059 0.009 0.000 0.901 153 L HN 0.281 nan 8.230 nan 0.000 0.433 154 D N 0.433 120.802 120.400 -0.052 0.000 2.123 154 D HA -0.150 4.486 4.640 -0.006 0.000 0.196 154 D C 2.148 178.301 176.300 -0.246 0.000 0.992 154 D CA 1.579 55.511 54.000 -0.113 0.000 0.833 154 D CB -0.393 40.362 40.800 -0.076 0.000 0.954 154 D HN 0.350 nan 8.370 nan 0.000 0.455 155 G N 0.511 109.120 108.800 -0.317 0.000 2.408 155 G HA2 -0.111 3.846 3.960 -0.006 0.000 0.217 155 G HA3 -0.111 3.846 3.960 -0.006 0.000 0.217 155 G C 1.703 176.022 174.900 -0.967 0.000 1.150 155 G CA 1.029 45.540 45.100 -0.981 0.000 0.776 155 G HN 0.394 nan 8.290 nan 0.000 0.542 156 A N 1.092 123.657 122.820 -0.425 0.000 1.877 156 A HA -0.060 4.256 4.320 -0.006 0.000 0.216 156 A C 2.685 180.117 177.584 -0.254 0.000 1.186 156 A CA 2.811 54.703 52.037 -0.243 0.000 0.620 156 A CB -1.218 17.739 19.000 -0.072 0.000 0.822 156 A HN 0.516 nan 8.150 nan 0.000 0.443 157 T N -1.562 112.857 114.554 -0.225 0.000 2.684 157 T HA -0.203 4.144 4.350 -0.006 0.000 0.267 157 T C 1.958 176.528 174.700 -0.218 0.000 1.036 157 T CA 1.405 63.393 62.100 -0.187 0.000 1.148 157 T CB -0.444 68.334 68.868 -0.149 0.000 0.863 157 T HN 0.527 nan 8.240 nan 0.000 0.436 158 R N 0.367 120.686 120.500 -0.301 0.000 2.081 158 R HA 0.098 4.435 4.340 -0.006 0.000 0.235 158 R C 2.491 178.607 176.300 -0.307 0.000 1.131 158 R CA 1.224 57.139 56.100 -0.307 0.000 0.960 158 R CB -0.640 29.428 30.300 -0.387 0.000 0.856 158 R HN 0.306 nan 8.270 nan 0.000 0.436 159 L N 0.461 121.443 121.223 -0.401 0.000 2.156 159 L HA 0.003 4.339 4.340 -0.006 0.000 0.208 159 L C 1.982 178.762 176.870 -0.150 0.000 1.095 159 L CA 1.583 56.241 54.840 -0.302 0.000 0.770 159 L CB -0.266 41.575 42.059 -0.364 0.000 0.914 159 L HN 0.085 nan 8.230 nan 0.000 0.439 160 A N -1.250 121.478 122.820 -0.153 0.000 2.218 160 A HA 0.302 4.619 4.320 -0.006 0.000 0.209 160 A C 2.345 179.909 177.584 -0.033 0.000 1.168 160 A CA 0.774 52.756 52.037 -0.091 0.000 0.804 160 A CB -0.679 18.234 19.000 -0.146 0.000 0.834 160 A HN 0.448 nan 8.150 nan 0.000 0.482 161 A N -0.173 122.605 122.820 -0.069 0.000 1.948 161 A HA 0.008 4.324 4.320 -0.006 0.000 0.220 161 A C 2.051 179.622 177.584 -0.021 0.000 1.177 161 A CA 1.893 53.897 52.037 -0.056 0.000 0.636 161 A CB -0.827 18.125 19.000 -0.079 0.000 0.815 161 A HN 0.838 nan 8.150 nan 0.000 0.449 162 G N -2.787 106.013 108.800 -0.000 0.000 3.277 162 G HA2 0.225 4.182 3.960 -0.006 0.000 0.243 162 G HA3 0.225 4.182 3.960 -0.006 0.000 0.243 162 G C 0.407 175.321 174.900 0.024 0.000 1.107 162 G CA -0.132 44.969 45.100 0.002 0.000 0.771 162 G HN 0.608 nan 8.290 nan 0.000 0.544 163 H N 0.633 119.678 119.070 -0.042 0.000 2.615 163 H HA 0.385 4.939 4.556 -0.004 0.000 0.363 163 H C 1.536 176.839 175.328 -0.042 0.000 1.148 163 H CA 0.254 56.283 56.048 -0.032 0.000 1.401 163 H CB 1.848 31.589 29.762 -0.035 0.000 1.461 163 H HN 0.024 nan 8.280 nan 0.000 0.588 164 A N 4.222 126.917 122.820 -0.208 0.000 1.978 164 A HA -0.143 4.174 4.320 -0.006 0.000 0.220 164 A C 1.834 179.452 177.584 0.056 0.000 1.170 164 A CA 1.178 53.174 52.037 -0.069 0.000 0.636 164 A CB -0.136 18.782 19.000 -0.137 0.000 0.810 164 A HN 0.510 nan 8.150 nan 0.000 0.448 165 L N -0.808 120.576 121.223 0.268 0.000 2.741 165 L HA 0.326 4.662 4.340 -0.006 0.000 0.237 165 L C 2.250 179.102 176.870 -0.030 0.000 1.178 165 L CA 0.709 55.559 54.840 0.017 0.000 0.973 165 L CB -0.286 41.651 42.059 -0.203 0.000 1.255 165 L HN 0.324 nan 8.230 nan 0.000 0.498 166 A N 0.015 122.848 122.820 0.022 0.000 1.948 166 A HA -0.153 4.164 4.320 -0.006 0.000 0.220 166 A C 2.205 179.758 177.584 -0.053 0.000 1.177 166 A CA 1.840 53.859 52.037 -0.029 0.000 0.636 166 A CB -0.795 18.199 19.000 -0.009 0.000 0.815 166 A HN 0.438 nan 8.150 nan 0.000 0.449 167 G N -2.220 106.553 108.800 -0.044 0.000 2.985 167 G HA2 0.145 4.101 3.960 -0.006 0.000 0.209 167 G HA3 0.145 4.101 3.960 -0.006 0.000 0.209 167 G C 1.058 175.925 174.900 -0.054 0.000 1.165 167 G CA 0.173 45.245 45.100 -0.046 0.000 0.776 167 G HN 0.420 nan 8.290 nan 0.000 0.541 168 Q N 0.046 119.803 119.800 -0.073 0.000 2.220 168 Q HA 0.316 4.652 4.340 -0.006 0.000 0.205 168 Q C 0.187 176.136 176.000 -0.086 0.000 0.865 168 Q CA -0.002 55.754 55.803 -0.080 0.000 0.960 168 Q CB 0.884 29.555 28.738 -0.111 0.000 1.097 168 Q HN 0.465 nan 8.270 nan 0.000 0.493 169 I N 0.981 121.497 120.570 -0.089 0.000 2.377 169 I HA 0.260 4.426 4.170 -0.006 0.000 0.293 169 I C -0.146 175.918 176.117 -0.088 0.000 0.987 169 I CA -0.294 60.950 61.300 -0.094 0.000 1.185 169 I CB 1.940 39.873 38.000 -0.113 0.000 1.341 169 I HN -0.260 nan 8.210 nan 0.000 0.455 170 T N 7.130 121.632 114.554 -0.088 0.000 2.812 170 T HA 0.606 4.952 4.350 -0.006 0.000 0.282 170 T C -0.333 174.231 174.700 -0.226 0.000 0.990 170 T CA -0.502 61.512 62.100 -0.144 0.000 0.960 170 T CB 1.184 70.008 68.868 -0.073 0.000 0.948 170 T HN 0.267 nan 8.240 nan 0.000 0.438 171 L N 3.876 124.904 121.223 -0.324 0.000 2.334 171 L HA 0.606 4.943 4.340 -0.006 0.000 0.276 171 L C -0.254 176.337 176.870 -0.466 0.000 1.014 171 L CA -1.052 53.624 54.840 -0.272 0.000 0.815 171 L CB 1.423 43.401 42.059 -0.135 0.000 1.268 171 L HN 0.572 nan 8.230 nan 0.000 0.428 172 H N 2.588 121.680 119.070 0.036 0.000 2.689 172 H HA 0.316 4.868 4.556 -0.006 0.000 0.346 172 H C -0.933 174.441 175.328 0.078 0.000 1.037 172 H CA -0.788 55.294 56.048 0.057 0.000 1.234 172 H CB 2.702 32.505 29.762 0.068 0.000 1.572 172 H HN 0.349 nan 8.280 nan 0.000 0.524 173 R N 3.076 123.694 120.500 0.196 0.000 2.220 173 R HA 0.215 4.552 4.340 -0.006 0.000 0.340 173 R C -0.802 175.651 176.300 0.254 0.000 1.076 173 R CA 0.060 56.283 56.100 0.204 0.000 0.920 173 R CB 0.154 30.544 30.300 0.150 0.000 1.062 173 R HN 0.780 nan 8.270 nan 0.000 0.469 174 Q N 1.585 121.545 119.800 0.267 0.000 2.391 174 Q HA 0.117 4.453 4.340 -0.006 0.000 0.279 174 Q C -1.468 174.512 176.000 -0.032 0.000 1.028 174 Q CA -0.920 54.969 55.803 0.143 0.000 0.836 174 Q CB 2.284 31.074 28.738 0.086 0.000 1.414 174 Q HN 0.422 nan 8.270 nan 0.000 0.397 175 D N 0.913 121.026 120.400 -0.478 0.000 2.363 175 D HA 0.149 4.786 4.640 -0.006 0.000 0.263 175 D C 0.688 176.878 176.300 -0.184 0.000 1.258 175 D CA 0.357 53.951 54.000 -0.676 0.000 0.907 175 D CB 1.377 41.729 40.800 -0.747 0.000 1.107 175 D HN 0.682 nan 8.370 nan 0.000 0.495 176 A N 3.945 126.700 122.820 -0.108 0.000 1.948 176 A HA -0.210 4.107 4.320 -0.006 0.000 0.220 176 A C 1.791 179.273 177.584 -0.169 0.000 1.177 176 A CA 1.077 53.045 52.037 -0.115 0.000 0.636 176 A CB -0.880 18.010 19.000 -0.182 0.000 0.815 176 A HN 0.797 nan 8.150 nan 0.000 0.449 177 W N -0.241 121.031 121.300 -0.046 0.000 2.611 177 W HA 0.049 4.706 4.660 -0.005 0.000 0.251 177 W C 1.502 177.982 176.519 -0.065 0.000 1.265 177 W CA 1.067 58.376 57.345 -0.061 0.000 1.295 177 W CB 0.110 29.532 29.460 -0.063 0.000 1.129 177 W HN 0.229 nan 8.180 nan 0.000 0.630 178 K N 0.147 120.604 120.400 0.095 0.000 2.455 178 K HA 0.121 4.437 4.320 -0.006 0.000 0.206 178 K C 0.122 176.745 176.600 0.037 0.000 1.027 178 K CA -0.568 55.750 56.287 0.051 0.000 1.113 178 K CB 0.152 32.658 32.500 0.011 0.000 0.850 178 K HN -0.132 nan 8.250 nan 0.000 0.503 179 L N 3.265 124.516 121.223 0.047 0.000 2.615 179 L HA -0.107 4.230 4.340 -0.006 0.000 0.284 179 L C 0.260 177.174 176.870 0.074 0.000 1.237 179 L CA 1.187 56.074 54.840 0.079 0.000 0.905 179 L CB 0.334 42.483 42.059 0.149 0.000 1.149 179 L HN 0.290 nan 8.230 nan 0.000 0.499 180 D N 0.579 121.013 120.400 0.057 0.000 2.594 180 D HA 0.062 4.698 4.640 -0.006 0.000 0.256 180 D C 0.048 176.355 176.300 0.012 0.000 1.393 180 D CA -0.279 53.744 54.000 0.038 0.000 0.797 180 D CB -0.578 40.236 40.800 0.024 0.000 1.110 180 D HN 0.436 nan 8.370 nan 0.000 0.495 181 T N 1.187 115.744 114.554 0.005 0.000 2.934 181 T HA 0.199 4.546 4.350 -0.006 0.000 0.306 181 T C 0.149 174.787 174.700 -0.102 0.000 1.042 181 T CA 0.171 62.219 62.100 -0.087 0.000 1.145 181 T CB 0.613 69.374 68.868 -0.178 0.000 0.982 181 T HN 0.006 nan 8.240 nan 0.000 0.544 182 R N 2.437 122.859 120.500 -0.130 0.000 2.288 182 R HA 0.288 4.624 4.340 -0.006 0.000 0.326 182 R C 0.161 176.358 176.300 -0.172 0.000 0.959 182 R CA -0.444 55.591 56.100 -0.110 0.000 0.834 182 R CB 0.339 30.602 30.300 -0.061 0.000 1.157 182 R HN 0.705 nan 8.270 nan 0.000 0.470 183 E N 1.302 121.382 120.200 -0.200 0.000 2.228 183 E HA -0.243 4.104 4.350 -0.006 0.000 0.213 183 E C 0.441 176.886 176.600 -0.258 0.000 1.282 183 E CA 0.689 56.959 56.400 -0.217 0.000 0.707 183 E CB -0.874 28.730 29.700 -0.161 0.000 1.150 183 E HN 0.976 nan 8.360 nan 0.000 0.362 184 G N -0.608 107.918 108.800 -0.456 0.000 2.762 184 G HA2 0.122 4.078 3.960 -0.006 0.000 0.209 184 G HA3 0.122 4.078 3.960 -0.006 0.000 0.209 184 G C -0.130 174.528 174.900 -0.403 0.000 1.134 184 G CA 0.068 44.842 45.100 -0.544 0.000 0.781 184 G HN 0.174 nan 8.290 nan 0.000 0.528 185 Y N 0.228 120.505 120.300 -0.038 0.000 2.462 185 Y HA 0.443 4.990 4.550 -0.005 0.000 0.346 185 Y C 0.385 176.254 175.900 -0.052 0.000 0.976 185 Y CA -2.177 55.901 58.100 -0.036 0.000 1.044 185 Y CB 1.569 40.008 38.460 -0.035 0.000 1.230 185 Y HN -0.106 nan 8.280 nan 0.000 0.455 186 D N 1.219 121.693 120.400 0.122 0.000 2.213 186 D HA 0.080 4.716 4.640 -0.006 0.000 0.205 186 D C -0.130 176.185 176.300 0.025 0.000 0.961 186 D CA 1.254 55.282 54.000 0.045 0.000 0.853 186 D CB 0.857 41.681 40.800 0.039 0.000 0.967 186 D HN 0.327 nan 8.370 nan 0.000 0.496 187 L N 0.795 122.035 121.223 0.029 0.000 2.455 187 L HA 0.457 4.793 4.340 -0.006 0.000 0.264 187 L C -1.386 175.437 176.870 -0.079 0.000 0.968 187 L CA -0.596 54.217 54.840 -0.045 0.000 0.827 187 L CB 3.208 45.237 42.059 -0.051 0.000 1.317 187 L HN -0.150 nan 8.230 nan 0.000 0.407 188 L N 2.219 123.356 121.223 -0.144 0.000 2.409 188 L HA 0.629 4.965 4.340 -0.006 0.000 0.272 188 L C -0.803 175.883 176.870 -0.307 0.000 0.980 188 L CA 0.019 54.720 54.840 -0.233 0.000 0.826 188 L CB 2.305 44.240 42.059 -0.208 0.000 1.268 188 L HN 0.555 nan 8.230 nan 0.000 0.407 189 T N 2.246 116.633 114.554 -0.279 0.000 2.856 189 T HA 0.636 4.983 4.350 -0.006 0.000 0.283 189 T C -1.162 173.429 174.700 -0.181 0.000 1.008 189 T CA -0.298 61.662 62.100 -0.233 0.000 0.997 189 T CB 1.433 70.234 68.868 -0.111 0.000 0.992 189 T HN 0.589 nan 8.240 nan 0.000 0.454 190 S N 4.121 119.774 115.700 -0.078 0.000 2.614 190 S HA 0.536 5.003 4.470 -0.006 0.000 0.275 190 S C -1.528 173.231 174.600 0.265 0.000 1.161 190 S CA -0.821 57.392 58.200 0.022 0.000 0.969 190 S CB 0.725 63.850 63.200 -0.125 0.000 1.059 190 S HN 0.846 nan 8.310 nan 0.000 0.482 191 N N 2.600 121.437 118.700 0.229 0.000 2.260 191 N HA 0.484 5.220 4.740 -0.006 0.000 0.293 191 N C 0.200 175.838 175.510 0.213 0.000 1.058 191 N CA 0.267 53.444 53.050 0.211 0.000 0.824 191 N CB 1.704 40.172 38.487 -0.033 0.000 1.551 191 N HN 1.167 nan 8.380 nan 0.000 0.475 192 G N 2.136 111.122 108.800 0.309 0.000 2.130 192 G HA2 -0.180 3.776 3.960 -0.006 0.000 0.216 192 G HA3 -0.180 3.776 3.960 -0.006 0.000 0.216 192 G C 0.344 175.526 174.900 0.471 0.000 0.999 192 G CA 0.402 45.738 45.100 0.393 0.000 0.686 192 G HN 0.497 nan 8.290 nan 0.000 0.515 193 L N -0.277 121.181 121.223 0.392 0.000 2.541 193 L HA 0.119 4.456 4.340 -0.006 0.000 0.187 193 L C 2.698 179.861 176.870 0.488 0.000 1.098 193 L CA 0.916 55.979 54.840 0.372 0.000 0.846 193 L CB -0.477 41.594 42.059 0.021 0.000 1.151 193 L HN 0.297 nan 8.230 nan 0.000 0.492 194 N N 2.148 121.070 118.700 0.370 0.000 2.149 194 N HA -0.238 4.498 4.740 -0.006 0.000 0.188 194 N C 1.646 177.353 175.510 0.328 0.000 1.019 194 N CA 1.970 55.232 53.050 0.353 0.000 0.857 194 N CB -0.978 37.694 38.487 0.308 0.000 0.997 194 N HN 0.600 nan 8.380 nan 0.000 0.426 195 I N -3.985 116.760 120.570 0.291 0.000 2.916 195 I HA -0.064 4.102 4.170 -0.006 0.000 0.267 195 I C 0.823 176.951 176.117 0.019 0.000 1.263 195 I CA 0.918 62.287 61.300 0.115 0.000 1.471 195 I CB -0.510 37.471 38.000 -0.030 0.000 1.089 195 I HN -0.114 nan 8.210 nan 0.000 0.468 196 Y N 1.120 121.573 120.300 0.254 0.000 2.457 196 Y HA 0.271 4.817 4.550 -0.006 0.000 0.263 196 Y C 0.709 176.702 175.900 0.154 0.000 1.164 196 Y CA -0.212 58.015 58.100 0.212 0.000 1.274 196 Y CB 0.312 38.919 38.460 0.244 0.000 1.097 196 Y HN 0.188 nan 8.280 nan 0.000 0.523 197 E N 1.881 122.253 120.200 0.287 0.000 2.101 197 E HA 0.231 4.578 4.350 -0.006 0.000 0.260 197 E C -2.136 174.513 176.600 0.082 0.000 0.897 197 E CA -3.010 53.477 56.400 0.145 0.000 0.744 197 E CB 0.994 30.802 29.700 0.179 0.000 1.140 197 E HN -0.051 nan 8.360 nan 0.000 0.419 198 P HA -0.050 nan 4.420 nan 0.000 0.226 198 P C -0.247 177.054 177.300 0.002 0.000 1.153 198 P CA 0.394 63.506 63.100 0.020 0.000 0.777 198 P CB 0.237 31.939 31.700 0.003 0.000 0.794 199 D N 0.359 120.746 120.400 -0.021 0.000 2.325 199 D HA 0.012 4.648 4.640 -0.006 0.000 0.251 199 D C 0.889 177.176 176.300 -0.022 0.000 1.196 199 D CA -0.214 53.767 54.000 -0.033 0.000 0.866 199 D CB 0.387 41.150 40.800 -0.063 0.000 1.101 199 D HN -0.201 nan 8.370 nan 0.000 0.476 200 D N 3.172 123.564 120.400 -0.013 0.000 2.123 200 D HA -0.178 4.458 4.640 -0.006 0.000 0.196 200 D C 1.906 178.190 176.300 -0.027 0.000 0.992 200 D CA 1.163 55.156 54.000 -0.011 0.000 0.833 200 D CB -0.222 40.578 40.800 -0.001 0.000 0.954 200 D HN 0.534 nan 8.370 nan 0.000 0.455 201 A N 0.888 123.693 122.820 -0.026 0.000 1.933 201 A HA -0.167 4.150 4.320 -0.006 0.000 0.218 201 A C 2.166 179.730 177.584 -0.034 0.000 1.175 201 A CA 1.111 53.131 52.037 -0.028 0.000 0.628 201 A CB -0.383 18.601 19.000 -0.025 0.000 0.814 201 A HN 0.118 nan 8.150 nan 0.000 0.444 202 R N -0.749 119.727 120.500 -0.040 0.000 2.096 202 R HA -0.066 4.270 4.340 -0.006 0.000 0.235 202 R C 1.962 178.297 176.300 0.059 0.000 1.127 202 R CA 1.383 57.466 56.100 -0.027 0.000 0.968 202 R CB -0.456 29.762 30.300 -0.136 0.000 0.861 202 R HN 0.399 nan 8.270 nan 0.000 0.440 203 V N 0.405 120.316 119.914 -0.005 0.000 2.379 203 V HA -0.205 3.911 4.120 -0.006 0.000 0.245 203 V C 2.088 177.904 176.094 -0.463 0.000 1.044 203 V CA 2.041 64.240 62.300 -0.169 0.000 1.036 203 V CB -0.456 31.257 31.823 -0.184 0.000 0.664 203 V HN 0.383 nan 8.190 nan 0.000 0.453 204 T N -0.401 114.012 114.554 -0.236 0.000 2.720 204 T HA -0.194 4.153 4.350 -0.006 0.000 0.268 204 T C 1.878 176.547 174.700 -0.051 0.000 1.037 204 T CA 1.466 63.502 62.100 -0.105 0.000 1.144 204 T CB -0.246 68.620 68.868 -0.002 0.000 0.864 204 T HN 0.419 nan 8.240 nan 0.000 0.444 205 E N 0.804 120.977 120.200 -0.045 0.000 2.106 205 E HA -0.029 4.318 4.350 -0.006 0.000 0.192 205 E C 2.186 178.758 176.600 -0.045 0.000 0.984 205 E CA 0.490 56.883 56.400 -0.011 0.000 0.806 205 E CB -0.550 29.157 29.700 0.013 0.000 0.750 205 E HN 0.351 nan 8.360 nan 0.000 0.458 206 L N 0.340 121.491 121.223 -0.121 0.000 2.017 206 L HA -0.195 4.141 4.340 -0.006 0.000 0.208 206 L C 2.162 178.720 176.870 -0.521 0.000 1.073 206 L CA 1.602 56.214 54.840 -0.381 0.000 0.745 206 L CB -0.624 41.126 42.059 -0.515 0.000 0.894 206 L HN 0.024 nan 8.230 nan 0.000 0.432 207 Y N -0.013 120.134 120.300 -0.254 0.000 2.224 207 Y HA -0.189 4.357 4.550 -0.006 0.000 0.289 207 Y C 2.899 178.937 175.900 0.230 0.000 1.146 207 Y CA 1.336 59.456 58.100 0.034 0.000 1.182 207 Y CB -0.926 37.654 38.460 0.200 0.000 0.983 207 Y HN 0.261 nan 8.280 nan 0.000 0.524 208 R N 0.342 120.988 120.500 0.243 0.000 2.096 208 R HA -0.138 4.199 4.340 -0.006 0.000 0.235 208 R C 2.316 178.747 176.300 0.218 0.000 1.127 208 R CA 1.230 57.437 56.100 0.179 0.000 0.968 208 R CB -0.030 30.299 30.300 0.047 0.000 0.861 208 R HN 0.277 nan 8.270 nan 0.000 0.440 209 R N -0.688 119.878 120.500 0.110 0.000 2.096 209 R HA -0.109 4.227 4.340 -0.006 0.000 0.235 209 R C 2.118 178.608 176.300 0.316 0.000 1.127 209 R CA 1.344 57.524 56.100 0.134 0.000 0.968 209 R CB -0.273 30.039 30.300 0.020 0.000 0.861 209 R HN 0.163 nan 8.270 nan 0.000 0.440 210 F N -0.499 119.629 119.950 0.295 0.000 2.095 210 F HA -0.224 4.300 4.527 -0.005 0.000 0.298 210 F C 2.216 178.238 175.800 0.370 0.000 1.104 210 F CA 0.382 58.579 58.000 0.328 0.000 1.232 210 F CB -1.238 37.985 39.000 0.371 0.000 0.987 210 F HN 0.136 nan 8.300 nan 0.000 0.475 211 W N 1.284 122.816 121.300 0.387 0.000 2.338 211 W HA -0.223 4.434 4.660 -0.006 0.000 0.304 211 W C 2.440 178.949 176.519 -0.016 0.000 1.212 211 W CA 1.973 59.301 57.345 -0.029 0.000 1.264 211 W CB -0.411 28.800 29.460 -0.413 0.000 1.142 211 W HN 0.079 nan 8.180 nan 0.000 0.512 212 Q N -0.432 119.624 119.800 0.427 0.000 2.170 212 Q HA -0.151 4.185 4.340 -0.006 0.000 0.203 212 Q C 2.302 178.321 176.000 0.032 0.000 0.976 212 Q CA 1.567 57.522 55.803 0.253 0.000 0.858 212 Q CB -0.524 28.365 28.738 0.252 0.000 0.907 212 Q HN 0.367 nan 8.270 nan 0.000 0.433 213 A N 0.291 123.161 122.820 0.083 0.000 2.067 213 A HA 0.040 4.357 4.320 -0.006 0.000 0.217 213 A C 0.883 178.393 177.584 -0.122 0.000 1.156 213 A CA 0.256 52.280 52.037 -0.022 0.000 0.683 213 A CB -0.104 19.008 19.000 0.185 0.000 0.808 213 A HN 0.193 nan 8.150 nan 0.000 0.455 214 L N 0.719 121.887 121.223 -0.091 0.000 2.395 214 L HA 0.178 4.514 4.340 -0.006 0.000 0.269 214 L C 0.229 176.945 176.870 -0.256 0.000 1.133 214 L CA -0.496 54.261 54.840 -0.138 0.000 0.812 214 L CB 0.948 42.920 42.059 -0.145 0.000 1.125 214 L HN 0.195 nan 8.230 nan 0.000 0.452 215 K N 2.950 123.241 120.400 -0.182 0.000 2.319 215 K HA 0.192 4.509 4.320 -0.006 0.000 0.265 215 K C -2.288 174.175 176.600 -0.229 0.000 1.000 215 K CA -1.561 54.615 56.287 -0.184 0.000 0.943 215 K CB 0.065 32.500 32.500 -0.108 0.000 0.950 215 K HN 0.254 nan 8.250 nan 0.000 0.485 216 P HA -0.078 nan 4.420 nan 0.000 0.265 216 P C 0.530 177.752 177.300 -0.130 0.000 1.193 216 P CA 0.887 63.861 63.100 -0.210 0.000 0.765 216 P CB 0.498 32.114 31.700 -0.139 0.000 0.823 217 G N 1.699 110.432 108.800 -0.111 0.000 2.199 217 G HA2 -0.176 3.781 3.960 -0.006 0.000 0.254 217 G HA3 -0.176 3.781 3.960 -0.006 0.000 0.254 217 G C 0.660 175.536 174.900 -0.041 0.000 0.982 217 G CA -0.100 44.969 45.100 -0.052 0.000 0.632 217 G HN 0.883 nan 8.290 nan 0.000 0.529 218 G N -0.312 108.441 108.800 -0.079 0.000 2.653 218 G HA2 0.750 4.707 3.960 -0.006 0.000 0.265 218 G HA3 0.750 4.707 3.960 -0.006 0.000 0.265 218 G C 0.091 174.972 174.900 -0.031 0.000 1.237 218 G CA 0.468 45.537 45.100 -0.052 0.000 0.946 218 G HN 1.665 nan 8.290 nan 0.000 0.522 219 A N -0.980 121.806 122.820 -0.056 0.000 2.475 219 A HA 0.643 4.960 4.320 -0.006 0.000 0.301 219 A C -1.280 176.212 177.584 -0.152 0.000 1.059 219 A CA -0.567 51.401 52.037 -0.116 0.000 0.710 219 A CB 1.972 20.777 19.000 -0.325 0.000 1.288 219 A HN 1.162 nan 8.150 nan 0.000 0.408 220 L N 2.042 123.139 121.223 -0.210 0.000 2.307 220 L HA 0.757 5.094 4.340 -0.006 0.000 0.284 220 L C -1.117 175.486 176.870 -0.445 0.000 1.023 220 L CA -0.286 54.354 54.840 -0.333 0.000 0.810 220 L CB 1.808 43.583 42.059 -0.474 0.000 1.231 220 L HN 0.408 nan 8.230 nan 0.000 0.423 221 V N 5.169 124.805 119.914 -0.464 0.000 2.350 221 V HA 0.648 4.764 4.120 -0.006 0.000 0.285 221 V C 0.134 175.872 176.094 -0.593 0.000 1.014 221 V CA -0.163 61.781 62.300 -0.595 0.000 0.831 221 V CB 0.959 32.361 31.823 -0.702 0.000 1.000 221 V HN 0.976 nan 8.190 nan 0.000 0.433 222 T N 2.940 117.237 114.554 -0.428 0.000 2.626 222 T HA 0.837 5.183 4.350 -0.006 0.000 0.279 222 T C -0.596 174.232 174.700 0.214 0.000 0.983 222 T CA 0.260 62.329 62.100 -0.051 0.000 1.059 222 T CB 2.075 70.968 68.868 0.041 0.000 1.396 222 T HN 0.924 nan 8.240 nan 0.000 0.519 223 S N 0.144 116.122 115.700 0.463 0.000 2.615 223 S HA 0.848 5.314 4.470 -0.006 0.000 0.269 223 S C -1.674 173.364 174.600 0.730 0.000 1.161 223 S CA -0.937 57.580 58.200 0.528 0.000 0.817 223 S CB 1.467 64.880 63.200 0.354 0.000 1.131 223 S HN 1.111 nan 8.310 nan 0.000 0.467 224 F N -1.146 119.105 119.950 0.502 0.000 2.650 224 F HA 0.681 5.205 4.527 -0.005 0.000 0.310 224 F C -1.718 174.210 175.800 0.213 0.000 1.112 224 F CA -1.446 56.764 58.000 0.351 0.000 0.986 224 F CB 0.727 39.872 39.000 0.241 0.000 1.285 224 F HN 0.595 nan 8.300 nan 0.000 0.440 225 L N 2.880 124.063 121.223 -0.066 0.000 2.349 225 L HA 0.522 4.858 4.340 -0.006 0.000 0.275 225 L C 0.480 177.409 176.870 0.098 0.000 1.115 225 L CA -0.436 54.254 54.840 -0.250 0.000 0.820 225 L CB 1.677 43.506 42.059 -0.383 0.000 1.135 225 L HN 0.920 nan 8.230 nan 0.000 0.445 226 T N 0.598 115.249 114.554 0.161 0.000 2.934 226 T HA 0.545 4.892 4.350 -0.006 0.000 0.283 226 T C -2.576 172.322 174.700 0.331 0.000 1.005 226 T CA -2.109 60.175 62.100 0.306 0.000 1.041 226 T CB 1.606 70.692 68.868 0.363 0.000 1.042 226 T HN 0.312 nan 8.240 nan 0.000 0.505 227 P HA 0.331 nan 4.420 nan 0.000 0.279 227 P C -2.660 174.313 177.300 -0.545 0.000 1.239 227 P CA -1.775 61.269 63.100 -0.093 0.000 0.789 227 P CB 0.345 32.005 31.700 -0.068 0.000 0.933 228 P HA 0.232 nan 4.420 nan 0.000 0.277 228 P C -2.105 174.743 177.300 -0.754 0.000 1.271 228 P CA -1.866 60.212 63.100 -1.702 0.000 0.795 228 P CB -0.406 30.369 31.700 -1.541 0.000 1.101 229 P HA -0.141 nan 4.420 nan 0.000 0.218 229 P C 1.511 178.698 177.300 -0.188 0.000 1.148 229 P CA 2.041 64.992 63.100 -0.248 0.000 0.822 229 P CB -0.550 31.072 31.700 -0.129 0.000 0.784 230 A N -0.924 121.776 122.820 -0.201 0.000 1.972 230 A HA -0.164 4.153 4.320 -0.006 0.000 0.219 230 A C 2.073 179.584 177.584 -0.122 0.000 1.169 230 A CA 1.426 53.385 52.037 -0.130 0.000 0.635 230 A CB -1.450 17.483 19.000 -0.112 0.000 0.810 230 A HN 0.184 nan 8.150 nan 0.000 0.446 231 L N -1.638 119.487 121.223 -0.163 0.000 2.249 231 L HA 0.263 4.599 4.340 -0.006 0.000 0.207 231 L C 0.836 177.649 176.870 -0.095 0.000 1.090 231 L CA 1.515 56.283 54.840 -0.121 0.000 0.802 231 L CB 0.127 42.105 42.059 -0.134 0.000 0.947 231 L HN 0.243 nan 8.230 nan 0.000 0.453 232 S N -1.563 114.069 115.700 -0.113 0.000 2.571 232 S HA 0.502 4.968 4.470 -0.006 0.000 0.284 232 S C -2.174 172.389 174.600 -0.061 0.000 1.128 232 S CA -1.124 57.033 58.200 -0.072 0.000 0.970 232 S CB 1.490 64.655 63.200 -0.059 0.000 1.039 232 S HN -0.044 nan 8.310 nan 0.000 0.485 233 P HA 0.047 nan 4.420 nan 0.000 0.225 233 P C -0.068 177.225 177.300 -0.012 0.000 1.148 233 P CA 0.930 64.016 63.100 -0.023 0.000 0.779 233 P CB 0.078 31.770 31.700 -0.014 0.000 0.780 234 D N -1.548 118.849 120.400 -0.006 0.000 2.501 234 D HA 0.056 4.693 4.640 -0.006 0.000 0.226 234 D C 0.131 176.451 176.300 0.034 0.000 1.198 234 D CA 0.081 54.091 54.000 0.017 0.000 0.830 234 D CB 0.031 40.847 40.800 0.027 0.000 1.014 234 D HN 0.020 nan 8.370 nan 0.000 0.496 235 S N 2.478 118.176 115.700 -0.003 0.000 2.546 235 S HA 0.057 4.523 4.470 -0.006 0.000 0.290 235 S C -1.225 173.437 174.600 0.104 0.000 1.290 235 S CA -0.690 57.508 58.200 -0.003 0.000 1.069 235 S CB 0.988 64.091 63.200 -0.162 0.000 0.846 235 S HN 0.045 nan 8.310 nan 0.000 0.495 236 P HA 0.147 nan 4.420 nan 0.000 0.255 236 P C -0.399 177.098 177.300 0.328 0.000 1.248 236 P CA -0.266 62.979 63.100 0.242 0.000 0.807 236 P CB 0.007 31.893 31.700 0.310 0.000 1.150 237 W N 2.189 123.522 121.300 0.056 0.000 2.343 237 W HA 0.079 4.736 4.660 -0.004 0.000 0.337 237 W C 0.986 177.525 176.519 0.034 0.000 1.320 237 W CA 0.224 57.596 57.345 0.045 0.000 1.290 237 W CB -0.506 28.977 29.460 0.037 0.000 1.206 237 W HN 0.008 nan 8.180 nan 0.000 0.565 241 A N 0.365 123.199 122.820 0.024 0.000 2.423 241 A HA 0.473 4.789 4.320 -0.006 0.000 0.246 241 A C 0.171 177.748 177.584 -0.012 0.000 1.278 241 A CA 0.147 52.187 52.037 0.005 0.000 0.903 241 A CB 0.260 19.257 19.000 -0.005 0.000 0.997 241 A HN 0.222 nan 8.150 nan 0.000 0.510 242 I N 0.089 120.660 120.570 0.002 0.000 2.466 242 I HA 0.201 4.368 4.170 -0.006 0.000 0.289 242 I C -1.046 175.087 176.117 0.027 0.000 1.026 242 I CA -0.823 60.473 61.300 -0.007 0.000 1.078 242 I CB 2.028 40.019 38.000 -0.015 0.000 1.249 242 I HN 0.100 nan 8.210 nan 0.000 0.429 243 D N 7.904 128.321 120.400 0.030 0.000 2.401 243 D HA 0.131 4.767 4.640 -0.006 0.000 0.254 243 D C -1.664 174.681 176.300 0.076 0.000 1.192 243 D CA -1.151 52.883 54.000 0.057 0.000 0.885 243 D CB 1.343 42.184 40.800 0.069 0.000 1.147 243 D HN 0.218 nan 8.370 nan 0.000 0.478 244 P HA -0.148 nan 4.420 nan 0.000 0.216 244 P C 0.763 178.133 177.300 0.118 0.000 1.153 244 P CA 1.138 64.295 63.100 0.096 0.000 0.848 244 P CB 0.077 31.831 31.700 0.090 0.000 0.787 245 H N -0.227 118.882 119.070 0.066 0.000 2.357 245 H HA -0.094 4.458 4.556 -0.006 0.000 0.301 245 H C 1.479 176.886 175.328 0.133 0.000 1.082 245 H CA 1.828 57.933 56.048 0.095 0.000 1.342 245 H CB -0.464 29.336 29.762 0.062 0.000 1.389 245 H HN -0.053 nan 8.280 nan 0.000 0.511 246 D N 0.167 120.646 120.400 0.133 0.000 2.178 246 D HA -0.134 4.503 4.640 -0.006 0.000 0.201 246 D C 2.222 178.504 176.300 -0.029 0.000 0.980 246 D CA 0.786 54.825 54.000 0.064 0.000 0.842 246 D CB -0.321 40.536 40.800 0.094 0.000 0.948 246 D HN 0.336 nan 8.370 nan 0.000 0.472 247 L N 1.001 122.219 121.223 -0.009 0.000 2.056 247 L HA -0.163 4.174 4.340 -0.006 0.000 0.207 247 L C 2.135 178.976 176.870 -0.049 0.000 1.078 247 L CA 1.672 56.500 54.840 -0.021 0.000 0.749 247 L CB -0.523 41.566 42.059 0.050 0.000 0.901 247 L HN -0.051 nan 8.230 nan 0.000 0.433 248 Q N -0.954 118.831 119.800 -0.026 0.000 2.096 248 Q HA -0.249 4.087 4.340 -0.006 0.000 0.204 248 Q C 2.224 178.146 176.000 -0.130 0.000 0.982 248 Q CA 1.883 57.684 55.803 -0.003 0.000 0.850 248 Q CB -0.473 28.335 28.738 0.117 0.000 0.901 248 Q HN 0.497 nan 8.270 nan 0.000 0.422 249 L N 1.027 122.136 121.223 -0.191 0.000 1.989 249 L HA -0.275 4.061 4.340 -0.006 0.000 0.211 249 L C 2.472 179.139 176.870 -0.338 0.000 1.071 249 L CA 2.091 56.728 54.840 -0.339 0.000 0.749 249 L CB -0.662 41.335 42.059 -0.103 0.000 0.890 249 L HN 0.233 nan 8.230 nan 0.000 0.431 250 Q N -1.037 118.577 119.800 -0.311 0.000 2.096 250 Q HA -0.290 4.046 4.340 -0.006 0.000 0.204 250 Q C 2.204 177.876 176.000 -0.548 0.000 0.982 250 Q CA 2.214 57.680 55.803 -0.562 0.000 0.850 250 Q CB -0.180 28.214 28.738 -0.573 0.000 0.901 250 Q HN 0.705 nan 8.270 nan 0.000 0.422 251 Q N -0.101 119.525 119.800 -0.290 0.000 2.084 251 Q HA -0.175 4.161 4.340 -0.006 0.000 0.202 251 Q C 2.150 178.065 176.000 -0.141 0.000 0.978 251 Q CA 1.331 57.045 55.803 -0.149 0.000 0.844 251 Q CB -0.112 28.589 28.738 -0.061 0.000 0.898 251 Q HN 0.345 nan 8.270 nan 0.000 0.426 252 L N -0.003 121.083 121.223 -0.229 0.000 2.027 252 L HA -0.128 4.208 4.340 -0.006 0.000 0.206 252 L C 2.094 178.852 176.870 -0.187 0.000 1.074 252 L CA 1.400 56.099 54.840 -0.234 0.000 0.745 252 L CB -0.468 41.327 42.059 -0.440 0.000 0.898 252 L HN -0.019 nan 8.230 nan 0.000 0.433 253 V N -0.428 119.344 119.914 -0.236 0.000 2.295 253 V HA -0.279 3.837 4.120 -0.006 0.000 0.246 253 V C 2.390 178.517 176.094 0.055 0.000 1.049 253 V CA 1.851 64.053 62.300 -0.164 0.000 1.024 253 V CB -0.795 30.846 31.823 -0.304 0.000 0.648 253 V HN 0.308 nan 8.190 nan 0.000 0.447 254 F N 1.288 121.145 119.950 -0.155 0.000 2.074 254 F HA -0.103 4.420 4.527 -0.006 0.000 0.293 254 F C 2.914 178.622 175.800 -0.153 0.000 1.116 254 F CA 1.755 59.670 58.000 -0.141 0.000 1.212 254 F CB -1.848 37.116 39.000 -0.059 0.000 0.998 254 F HN 0.346 nan 8.300 nan 0.000 0.471 255 T N -1.509 113.098 114.554 0.088 0.000 2.821 255 T HA -0.162 4.184 4.350 -0.006 0.000 0.267 255 T C 2.129 176.808 174.700 -0.036 0.000 1.046 255 T CA 1.439 63.542 62.100 0.004 0.000 1.139 255 T CB -0.235 68.632 68.868 -0.002 0.000 0.871 255 T HN 0.216 nan 8.240 nan 0.000 0.454 256 R N -0.162 120.312 120.500 -0.043 0.000 2.167 256 R HA 0.385 4.721 4.340 -0.006 0.000 0.201 256 R C 2.271 178.533 176.300 -0.063 0.000 1.024 256 R CA 0.178 56.245 56.100 -0.053 0.000 1.053 256 R CB 0.067 30.335 30.300 -0.053 0.000 0.987 256 R HN 0.380 nan 8.270 nan 0.000 0.493 257 L N -0.367 120.814 121.223 -0.070 0.000 2.187 257 L HA 0.126 4.463 4.340 -0.006 0.000 0.197 257 L C 2.205 179.012 176.870 -0.104 0.000 1.090 257 L CA 0.634 55.426 54.840 -0.080 0.000 0.781 257 L CB -0.287 41.721 42.059 -0.085 0.000 0.956 257 L HN 0.099 nan 8.230 nan 0.000 0.463 258 I N -0.847 119.651 120.570 -0.119 0.000 2.277 258 I HA -0.134 4.033 4.170 -0.006 0.000 0.243 258 I C 0.315 176.296 176.117 -0.228 0.000 1.094 258 I CA 0.418 61.608 61.300 -0.182 0.000 1.393 258 I CB -0.017 37.849 38.000 -0.224 0.000 1.078 258 I HN 0.354 nan 8.210 nan 0.000 0.417 259 Q N 0.241 119.902 119.800 -0.231 0.000 2.456 259 Q HA -0.133 4.203 4.340 -0.006 0.000 0.325 259 Q C -2.251 173.505 176.000 -0.405 0.000 1.453 259 Q CA -0.404 55.246 55.803 -0.255 0.000 0.848 259 Q CB -1.709 26.924 28.738 -0.175 0.000 1.123 259 Q HN 0.299 nan 8.270 nan 0.000 0.374 260 P HA 0.014 nan 4.420 nan 0.000 0.272 260 P C 0.159 176.990 177.300 -0.783 0.000 1.223 260 P CA 0.078 62.515 63.100 -1.105 0.000 0.784 260 P CB 0.536 30.749 31.700 -2.477 0.000 0.923 261 R N 0.864 121.045 120.500 -0.531 0.000 2.297 261 R HA 0.052 4.389 4.340 -0.006 0.000 0.197 261 R C 0.581 176.765 176.300 -0.193 0.000 0.943 261 R CA 0.468 56.471 56.100 -0.162 0.000 1.038 261 R CB -0.238 30.178 30.300 0.194 0.000 0.957 261 R HN 0.625 nan 8.270 nan 0.000 0.484 262 W N 1.874 122.938 121.300 -0.394 0.000 3.285 262 W HA 0.185 4.842 4.660 -0.004 0.000 0.426 262 W C -0.046 176.251 176.519 -0.369 0.000 0.957 262 W CA -1.228 55.678 57.345 -0.733 0.000 1.932 262 W CB -0.877 28.089 29.460 -0.825 0.000 0.961 262 W HN -0.063 nan 8.180 nan 0.000 0.832 263 N N 0.890 119.529 118.700 -0.101 0.000 2.320 263 N HA 0.204 4.940 4.740 -0.006 0.000 0.237 263 N C -0.116 175.398 175.510 0.007 0.000 1.129 263 N CA -0.254 52.780 53.050 -0.026 0.000 0.854 263 N CB -0.143 38.289 38.487 -0.091 0.000 1.083 263 N HN 0.195 nan 8.380 nan 0.000 0.504 264 A N 1.367 124.201 122.820 0.023 0.000 2.807 264 A HA 0.449 4.765 4.320 -0.006 0.000 0.307 264 A C -0.064 177.566 177.584 0.077 0.000 1.532 264 A CA -0.569 51.498 52.037 0.051 0.000 1.215 264 A CB -0.450 18.596 19.000 0.077 0.000 1.127 264 A HN 0.387 nan 8.150 nan 0.000 0.543 265 L N 2.460 123.727 121.223 0.073 0.000 2.307 265 L HA 0.629 4.965 4.340 -0.006 0.000 0.282 265 L C 0.498 177.439 176.870 0.117 0.000 1.051 265 L CA -0.368 54.535 54.840 0.105 0.000 0.804 265 L CB 1.188 43.300 42.059 0.088 0.000 1.197 265 L HN 0.657 nan 8.230 nan 0.000 0.431 266 R N 0.422 121.034 120.500 0.187 0.000 2.698 266 R HA 0.455 4.792 4.340 -0.006 0.000 0.275 266 R C -0.577 175.858 176.300 0.225 0.000 1.001 266 R CA -0.738 55.456 56.100 0.156 0.000 0.896 266 R CB 2.556 32.918 30.300 0.104 0.000 1.218 266 R HN 0.747 nan 8.270 nan 0.000 0.462 267 T N -2.057 112.578 114.554 0.135 0.000 2.788 267 T HA 0.127 4.474 4.350 -0.006 0.000 0.280 267 T C 1.059 175.816 174.700 0.094 0.000 0.984 267 T CA -0.336 61.874 62.100 0.183 0.000 0.972 267 T CB 0.675 69.621 68.868 0.131 0.000 1.039 267 T HN 0.577 nan 8.240 nan 0.000 0.530 268 H N 0.585 119.713 119.070 0.095 0.000 2.319 268 H HA 0.077 4.629 4.556 -0.006 0.000 0.299 268 H C 2.513 177.743 175.328 -0.163 0.000 1.092 268 H CA 2.220 58.161 56.048 -0.178 0.000 1.302 268 H CB -0.709 28.794 29.762 -0.431 0.000 1.373 268 H HN 0.787 nan 8.280 nan 0.000 0.497 269 A N 0.660 123.516 122.820 0.061 0.000 1.902 269 A HA -0.232 4.085 4.320 -0.006 0.000 0.217 269 A C 2.176 179.785 177.584 0.040 0.000 1.181 269 A CA 1.702 53.770 52.037 0.053 0.000 0.623 269 A CB -0.443 18.585 19.000 0.046 0.000 0.818 269 A HN 0.482 nan 8.150 nan 0.000 0.443 270 Q N -1.009 118.800 119.800 0.015 0.000 2.050 270 Q HA -0.127 4.210 4.340 -0.006 0.000 0.202 270 Q C 2.207 178.203 176.000 -0.006 0.000 0.980 270 Q CA 1.949 57.758 55.803 0.009 0.000 0.840 270 Q CB -0.401 28.342 28.738 0.008 0.000 0.898 270 Q HN 0.653 nan 8.270 nan 0.000 0.424 271 T N 0.681 115.162 114.554 -0.122 0.000 2.746 271 T HA -0.186 4.161 4.350 -0.006 0.000 0.267 271 T C 1.692 176.407 174.700 0.026 0.000 1.039 271 T CA 1.393 63.397 62.100 -0.159 0.000 1.142 271 T CB -0.201 68.212 68.868 -0.758 0.000 0.866 271 T HN 0.287 nan 8.240 nan 0.000 0.444 272 R N 1.099 121.673 120.500 0.123 0.000 2.083 272 R HA -0.095 4.242 4.340 -0.006 0.000 0.237 272 R C 2.569 178.942 176.300 0.122 0.000 1.137 272 R CA 1.622 57.833 56.100 0.185 0.000 0.951 272 R CB -0.528 29.923 30.300 0.251 0.000 0.851 272 R HN 0.356 nan 8.270 nan 0.000 0.434 273 A N 0.807 123.686 122.820 0.098 0.000 1.908 273 A HA -0.234 4.083 4.320 -0.006 0.000 0.218 273 A C 2.109 179.756 177.584 0.105 0.000 1.181 273 A CA 1.691 53.779 52.037 0.085 0.000 0.627 273 A CB -0.534 18.503 19.000 0.062 0.000 0.818 273 A HN 0.571 nan 8.150 nan 0.000 0.445 274 Q N -0.556 119.327 119.800 0.139 0.000 2.050 274 Q HA -0.070 4.267 4.340 -0.006 0.000 0.202 274 Q C 2.108 178.287 176.000 0.298 0.000 0.980 274 Q CA 1.453 57.387 55.803 0.219 0.000 0.840 274 Q CB -0.314 28.607 28.738 0.304 0.000 0.898 274 Q HN 0.672 nan 8.270 nan 0.000 0.424 275 L N 0.529 121.892 121.223 0.233 0.000 2.093 275 L HA -0.181 4.155 4.340 -0.006 0.000 0.208 275 L C 2.186 179.224 176.870 0.279 0.000 1.085 275 L CA 1.137 56.102 54.840 0.209 0.000 0.755 275 L CB -0.272 41.743 42.059 -0.073 0.000 0.904 275 L HN 0.244 nan 8.230 nan 0.000 0.435 276 E N -0.007 120.294 120.200 0.168 0.000 2.072 276 E HA -0.225 4.121 4.350 -0.006 0.000 0.191 276 E C 2.060 178.690 176.600 0.050 0.000 0.985 276 E CA 1.098 57.567 56.400 0.116 0.000 0.801 276 E CB -0.015 29.738 29.700 0.088 0.000 0.750 276 E HN 0.514 nan 8.360 nan 0.000 0.452 277 E N 0.568 120.802 120.200 0.057 0.000 2.110 277 E HA -0.171 4.175 4.350 -0.006 0.000 0.193 277 E C 1.938 178.504 176.600 -0.057 0.000 0.988 277 E CA 0.925 57.327 56.400 0.003 0.000 0.804 277 E CB -0.098 29.619 29.700 0.027 0.000 0.745 277 E HN 0.200 nan 8.360 nan 0.000 0.458 278 A N 0.022 122.854 122.820 0.021 0.000 2.209 278 A HA 0.117 4.434 4.320 -0.006 0.000 0.212 278 A C 1.785 179.060 177.584 -0.514 0.000 1.158 278 A CA 1.159 53.156 52.037 -0.067 0.000 0.742 278 A CB -0.233 18.933 19.000 0.275 0.000 0.790 278 A HN 0.389 nan 8.150 nan 0.000 0.472 279 G N -2.808 105.727 108.800 -0.443 0.000 2.192 279 G HA2 -0.165 3.791 3.960 -0.006 0.000 0.193 279 G HA3 -0.165 3.791 3.960 -0.006 0.000 0.193 279 G C -0.026 174.733 174.900 -0.236 0.000 0.999 279 G CA -0.162 44.507 45.100 -0.718 0.000 0.659 279 G HN 0.261 nan 8.290 nan 0.000 0.503 280 F N 2.087 122.107 119.950 0.116 0.000 2.410 280 F HA 0.615 5.139 4.527 -0.006 0.000 0.334 280 F C 1.279 177.139 175.800 0.100 0.000 1.134 280 F CA 0.854 58.973 58.000 0.199 0.000 1.227 280 F CB 1.434 40.506 39.000 0.120 0.000 1.194 280 F HN 0.236 nan 8.300 nan 0.000 0.571 281 T N -2.606 112.126 114.554 0.297 0.000 2.804 281 T HA 0.385 4.731 4.350 -0.006 0.000 0.290 281 T C -0.843 173.929 174.700 0.119 0.000 1.099 281 T CA -0.945 61.253 62.100 0.165 0.000 1.011 281 T CB 1.662 70.606 68.868 0.127 0.000 1.291 281 T HN 0.508 nan 8.240 nan 0.000 0.523 282 D N 0.004 120.450 120.400 0.076 0.000 2.723 282 D HA -0.105 4.531 4.640 -0.006 0.000 0.236 282 D C -0.493 175.807 176.300 -0.001 0.000 1.138 282 D CA 0.304 54.331 54.000 0.045 0.000 0.676 282 D CB -1.419 39.412 40.800 0.051 0.000 1.069 282 D HN 0.424 nan 8.370 nan 0.000 0.430 283 L N -0.126 121.080 121.223 -0.028 0.000 2.490 283 L HA 0.213 4.549 4.340 -0.006 0.000 0.274 283 L C 0.999 177.765 176.870 -0.173 0.000 1.201 283 L CA 0.610 55.347 54.840 -0.172 0.000 0.869 283 L CB 0.385 42.307 42.059 -0.228 0.000 1.123 283 L HN 0.081 nan 8.230 nan 0.000 0.484 284 R N 2.921 123.255 120.500 -0.277 0.000 2.513 284 R HA 0.536 4.873 4.340 -0.006 0.000 0.301 284 R C -1.668 174.467 176.300 -0.276 0.000 0.968 284 R CA -0.417 55.588 56.100 -0.159 0.000 0.872 284 R CB 0.593 30.853 30.300 -0.066 0.000 1.177 284 R HN 0.260 nan 8.270 nan 0.000 0.444 285 F N 2.364 122.354 119.950 0.066 0.000 2.421 285 F HA 0.422 4.945 4.527 -0.006 0.000 0.337 285 F C 0.419 176.225 175.800 0.011 0.000 1.105 285 F CA -0.419 57.643 58.000 0.103 0.000 1.049 285 F CB 1.827 40.986 39.000 0.266 0.000 1.139 285 F HN 0.272 nan 8.300 nan 0.000 0.479 286 E N 2.834 123.091 120.200 0.096 0.000 2.149 286 E HA 0.180 4.527 4.350 -0.006 0.000 0.255 286 E C -1.174 175.293 176.600 -0.221 0.000 0.888 286 E CA -0.562 55.735 56.400 -0.172 0.000 0.742 286 E CB 1.070 30.562 29.700 -0.347 0.000 1.164 286 E HN 0.491 nan 8.360 nan 0.000 0.422 287 D N 2.446 122.785 120.400 -0.102 0.000 2.304 287 D HA 0.039 4.676 4.640 -0.006 0.000 0.250 287 D C 0.305 176.593 176.300 -0.021 0.000 1.107 287 D CA -0.162 53.835 54.000 -0.004 0.000 0.885 287 D CB 1.110 41.955 40.800 0.075 0.000 1.192 287 D HN 0.336 nan 8.370 nan 0.000 0.436 288 D N 1.070 121.509 120.400 0.065 0.000 2.363 288 D HA 0.008 4.644 4.640 -0.006 0.000 0.240 288 D C 0.935 177.274 176.300 0.064 0.000 1.236 288 D CA -0.371 53.705 54.000 0.126 0.000 0.927 288 D CB 1.182 42.032 40.800 0.083 0.000 1.150 288 D HN 0.253 nan 8.370 nan 0.000 0.458 289 R N 0.381 120.913 120.500 0.054 0.000 2.096 289 R HA -0.136 4.200 4.340 -0.006 0.000 0.240 289 R C 1.923 178.220 176.300 -0.005 0.000 1.139 289 R CA 1.979 58.095 56.100 0.027 0.000 0.952 289 R CB -0.433 29.878 30.300 0.018 0.000 0.854 289 R HN 0.614 nan 8.270 nan 0.000 0.436 290 A N 0.341 123.130 122.820 -0.053 0.000 2.275 290 A HA 0.092 4.408 4.320 -0.006 0.000 0.212 290 A C 0.318 177.820 177.584 -0.137 0.000 1.201 290 A CA -0.054 51.917 52.037 -0.111 0.000 0.843 290 A CB 0.194 19.066 19.000 -0.213 0.000 0.873 290 A HN 0.251 nan 8.150 nan 0.000 0.492 291 R N -2.069 118.389 120.500 -0.069 0.000 3.656 291 R HA -0.171 4.165 4.340 -0.006 0.000 0.297 291 R C 0.518 176.768 176.300 -0.082 0.000 1.166 291 R CA 0.970 57.074 56.100 0.006 0.000 0.799 291 R CB -2.861 27.520 30.300 0.134 0.000 1.285 291 R HN 0.550 nan 8.270 nan 0.000 0.477 292 L N -1.867 119.203 121.223 -0.255 0.000 2.270 292 L HA 0.128 4.465 4.340 -0.006 0.000 0.210 292 L C 0.775 177.603 176.870 -0.070 0.000 1.104 292 L CA 0.680 55.327 54.840 -0.321 0.000 0.804 292 L CB 0.023 41.806 42.059 -0.459 0.000 0.937 292 L HN 0.114 nan 8.230 nan 0.000 0.450 293 F N 0.915 120.743 119.950 -0.204 0.000 2.824 293 F HA 0.440 4.964 4.527 -0.005 0.000 0.368 293 F C -2.733 172.917 175.800 -0.251 0.000 1.398 293 F CA -3.380 54.485 58.000 -0.225 0.000 1.142 293 F CB 0.308 39.212 39.000 -0.159 0.000 1.997 293 F HN -0.225 nan 8.300 nan 0.000 0.598 294 P HA 0.222 nan 4.420 nan 0.000 0.272 294 P C -0.225 177.008 177.300 -0.111 0.000 1.223 294 P CA 0.282 63.250 63.100 -0.221 0.000 0.784 294 P CB 0.841 32.282 31.700 -0.433 0.000 0.923 295 T N 1.092 115.685 114.554 0.064 0.000 2.867 295 T HA 0.447 4.793 4.350 -0.006 0.000 0.282 295 T C -0.551 174.224 174.700 0.125 0.000 1.000 295 T CA -0.367 61.821 62.100 0.146 0.000 1.042 295 T CB 0.938 69.896 68.868 0.150 0.000 0.973 295 T HN 0.179 nan 8.240 nan 0.000 0.465 296 V N 4.161 124.089 119.914 0.024 0.000 2.588 296 V HA 0.656 4.773 4.120 -0.006 0.000 0.304 296 V C -1.520 174.366 176.094 -0.347 0.000 1.042 296 V CA -0.930 61.246 62.300 -0.206 0.000 0.877 296 V CB 1.421 33.099 31.823 -0.242 0.000 0.996 296 V HN 0.765 nan 8.190 nan 0.000 0.425 297 I N 6.542 126.886 120.570 -0.376 0.000 2.362 297 I HA 0.795 4.962 4.170 -0.006 0.000 0.289 297 I C 0.296 176.197 176.117 -0.359 0.000 0.994 297 I CA -0.033 61.045 61.300 -0.370 0.000 1.158 297 I CB 1.693 39.527 38.000 -0.277 0.000 1.315 297 I HN 0.752 nan 8.210 nan 0.000 0.451 298 A N 5.532 128.117 122.820 -0.391 0.000 2.343 298 A HA 0.876 5.193 4.320 -0.006 0.000 0.316 298 A C -0.490 177.073 177.584 -0.036 0.000 1.104 298 A CA -0.773 51.079 52.037 -0.309 0.000 0.768 298 A CB 1.154 19.718 19.000 -0.726 0.000 1.213 298 A HN 0.625 nan 8.150 nan 0.000 0.456 299 R N 1.518 122.110 120.500 0.154 0.000 2.368 299 R HA 0.461 4.797 4.340 -0.006 0.000 0.302 299 R C -0.325 176.164 176.300 0.316 0.000 1.002 299 R CA -0.246 55.967 56.100 0.188 0.000 0.929 299 R CB 0.791 31.151 30.300 0.099 0.000 1.073 299 R HN 0.655 nan 8.270 nan 0.000 0.464 300 K N 5.580 126.061 120.400 0.135 0.000 2.227 300 K HA 0.369 4.686 4.320 -0.006 0.000 0.280 300 K C -2.266 174.308 176.600 -0.042 0.000 1.041 300 K CA -2.094 54.136 56.287 -0.096 0.000 0.905 300 K CB 1.039 33.226 32.500 -0.522 0.000 1.068 300 K HN 0.405 nan 8.250 nan 0.000 0.470 301 P HA -0.091 nan 4.420 nan 0.000 0.265 301 P C -0.865 176.427 177.300 -0.014 0.000 1.187 301 P CA 0.074 63.201 63.100 0.045 0.000 0.766 301 P CB 0.849 32.611 31.700 0.102 0.000 0.820 302 A N 0.000 122.817 122.820 -0.006 0.000 2.254 302 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 302 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 302 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 302 A HN 0.000 nan 8.150 nan 0.000 0.486