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 2hr2_1_F DATA FIRST_RESID 2 DATA SEQUENCE KPLKEVVGAY LALSDAQRQL VAGEYDEAAA NCRRAXEISH TXPPEEAFDH DATA SEQUENCE AGFDAFCHAG LAEALAGLRS FDEALHSADK ALHYFNRRGE LNQDEGKLWI DATA SEQUENCE SAVYSRALAL DGLGRGAEAX PEFKKVVEXI EERKGETPGK ERXXEVAIDR DATA SEQUENCE IAQLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.568 176.600 -0.053 0.000 0.988 2 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 2 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 3 P HA -0.180 nan 4.420 nan 0.000 0.216 3 P C 1.681 178.924 177.300 -0.095 0.000 1.157 3 P CA 1.713 64.767 63.100 -0.076 0.000 0.880 3 P CB -0.393 31.274 31.700 -0.054 0.000 0.791 4 L N -0.310 120.869 121.223 -0.072 0.000 2.156 4 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 4 L C 2.646 179.469 176.870 -0.078 0.000 1.095 4 L CA 2.032 56.827 54.840 -0.075 0.000 0.770 4 L CB -1.809 40.215 42.059 -0.058 0.000 0.914 4 L HN 0.033 nan 8.230 nan 0.000 0.439 5 K N -0.847 119.514 120.400 -0.065 0.000 2.063 5 K HA -0.211 4.108 4.320 -0.000 0.000 0.208 5 K C 1.971 178.529 176.600 -0.069 0.000 1.048 5 K CA 1.837 58.091 56.287 -0.055 0.000 0.928 5 K CB -0.656 31.819 32.500 -0.042 0.000 0.713 5 K HN 0.807 nan 8.250 nan 0.000 0.442 6 E N 0.027 120.169 120.200 -0.097 0.000 2.150 6 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 6 E C 2.050 178.533 176.600 -0.195 0.000 0.985 6 E CA 1.128 57.447 56.400 -0.136 0.000 0.814 6 E CB -0.194 29.410 29.700 -0.160 0.000 0.752 6 E HN 0.139 nan 8.360 nan 0.000 0.466 7 V N 0.689 120.482 119.914 -0.202 0.000 2.295 7 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 7 V C 2.258 178.323 176.094 -0.049 0.000 1.049 7 V CA 1.388 63.576 62.300 -0.187 0.000 1.024 7 V CB -0.330 31.419 31.823 -0.124 0.000 0.648 7 V HN 0.147 nan 8.190 nan 0.000 0.447 8 V N 0.842 120.722 119.914 -0.057 0.000 2.358 8 V HA -0.127 3.992 4.120 -0.000 0.000 0.246 8 V C 2.651 178.778 176.094 0.054 0.000 1.047 8 V CA 2.011 64.308 62.300 -0.006 0.000 1.035 8 V CB -1.399 30.406 31.823 -0.030 0.000 0.658 8 V HN 0.606 nan 8.190 nan 0.000 0.452 9 G N -0.166 108.640 108.800 0.011 0.000 2.440 9 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 9 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 9 G C 1.754 176.691 174.900 0.061 0.000 1.154 9 G CA 1.181 46.295 45.100 0.024 0.000 0.767 9 G HN 0.606 nan 8.290 nan 0.000 0.552 10 A N -0.218 122.624 122.820 0.037 0.000 1.898 10 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 10 A C 2.232 179.975 177.584 0.265 0.000 1.181 10 A CA 1.429 53.521 52.037 0.093 0.000 0.620 10 A CB -0.627 18.264 19.000 -0.182 0.000 0.819 10 A HN 0.352 nan 8.150 nan 0.000 0.442 11 Y N 0.261 120.613 120.300 0.087 0.000 2.128 11 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 11 Y C 2.238 178.229 175.900 0.150 0.000 1.154 11 Y CA 1.809 60.015 58.100 0.177 0.000 1.149 11 Y CB -0.359 38.158 38.460 0.096 0.000 0.976 11 Y HN 0.194 nan 8.280 nan 0.000 0.505 12 L N -1.388 119.980 121.223 0.242 0.000 2.093 12 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 12 L C 2.629 179.571 176.870 0.119 0.000 1.085 12 L CA 0.966 55.897 54.840 0.152 0.000 0.755 12 L CB -0.850 41.272 42.059 0.105 0.000 0.904 12 L HN 0.201 nan 8.230 nan 0.000 0.435 13 A N 0.054 122.948 122.820 0.124 0.000 1.902 13 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 13 A C 2.205 179.842 177.584 0.087 0.000 1.181 13 A CA 1.594 53.689 52.037 0.097 0.000 0.623 13 A CB -0.604 18.457 19.000 0.102 0.000 0.818 13 A HN 0.313 nan 8.150 nan 0.000 0.443 14 L N -0.296 120.993 121.223 0.110 0.000 2.056 14 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 14 L C 2.535 179.434 176.870 0.050 0.000 1.078 14 L CA 2.351 57.218 54.840 0.045 0.000 0.749 14 L CB -0.626 41.429 42.059 -0.007 0.000 0.901 14 L HN 0.281 nan 8.230 nan 0.000 0.433 15 S N -0.174 115.576 115.700 0.082 0.000 2.359 15 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 15 S C 1.548 176.183 174.600 0.059 0.000 1.035 15 S CA 1.502 59.749 58.200 0.079 0.000 1.018 15 S CB -0.469 62.794 63.200 0.105 0.000 0.876 15 S HN 0.544 nan 8.310 nan 0.000 0.448 16 D N 1.663 122.097 120.400 0.057 0.000 2.104 16 D HA -0.035 4.605 4.640 -0.000 0.000 0.194 16 D C 2.138 178.458 176.300 0.033 0.000 0.994 16 D CA 1.289 55.314 54.000 0.042 0.000 0.830 16 D CB -0.571 40.254 40.800 0.041 0.000 0.959 16 D HN 0.378 nan 8.370 nan 0.000 0.452 17 A N 0.652 123.493 122.820 0.036 0.000 1.908 17 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 17 A C 2.120 179.724 177.584 0.034 0.000 1.181 17 A CA 1.709 53.766 52.037 0.033 0.000 0.627 17 A CB -0.713 18.303 19.000 0.028 0.000 0.818 17 A HN 0.242 nan 8.150 nan 0.000 0.445 18 Q N -0.900 118.920 119.800 0.033 0.000 2.124 18 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 18 Q C 2.384 178.401 176.000 0.028 0.000 0.977 18 Q CA 1.449 57.272 55.803 0.034 0.000 0.850 18 Q CB -0.164 28.595 28.738 0.034 0.000 0.901 18 Q HN 0.597 nan 8.270 nan 0.000 0.429 19 R N 0.379 120.893 120.500 0.024 0.000 2.092 19 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 19 R C 2.220 178.516 176.300 -0.007 0.000 1.119 19 R CA 1.274 57.381 56.100 0.012 0.000 0.970 19 R CB -0.070 30.238 30.300 0.014 0.000 0.864 19 R HN 0.367 nan 8.270 nan 0.000 0.440 20 Q N 0.411 120.206 119.800 -0.008 0.000 2.124 20 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 20 Q C 2.207 178.162 176.000 -0.076 0.000 0.977 20 Q CA 1.095 56.875 55.803 -0.039 0.000 0.850 20 Q CB -0.040 28.686 28.738 -0.020 0.000 0.901 20 Q HN 0.335 nan 8.270 nan 0.000 0.429 21 L N -0.297 120.922 121.223 -0.006 0.000 2.017 21 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 21 L C 2.313 179.183 176.870 -0.001 0.000 1.073 21 L CA 0.883 55.752 54.840 0.048 0.000 0.745 21 L CB -0.515 41.622 42.059 0.129 0.000 0.894 21 L HN 0.112 nan 8.230 nan 0.000 0.432 22 V N 0.088 120.003 119.914 0.002 0.000 2.392 22 V HA -0.277 3.842 4.120 -0.000 0.000 0.249 22 V C 2.515 178.581 176.094 -0.047 0.000 1.059 22 V CA 1.840 64.139 62.300 -0.002 0.000 1.051 22 V CB -0.798 31.027 31.823 0.004 0.000 0.658 22 V HN 0.503 nan 8.190 nan 0.000 0.455 23 A N -0.847 121.923 122.820 -0.084 0.000 2.208 23 A HA 0.373 4.693 4.320 -0.000 0.000 0.209 23 A C 1.983 179.448 177.584 -0.198 0.000 1.161 23 A CA 1.051 53.024 52.037 -0.106 0.000 0.782 23 A CB -0.435 18.515 19.000 -0.083 0.000 0.816 23 A HN 1.228 nan 8.150 nan 0.000 0.477 24 G N -0.536 108.039 108.800 -0.375 0.000 2.143 24 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.249 24 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.249 24 G C -0.093 174.340 174.900 -0.779 0.000 0.981 24 G CA 0.300 44.948 45.100 -0.753 0.000 0.665 24 G HN 0.628 nan 8.290 nan 0.000 0.528 25 E N 0.406 120.320 120.200 -0.477 0.000 2.028 25 E HA 0.358 4.708 4.350 -0.000 0.000 0.275 25 E C 0.763 177.253 176.600 -0.183 0.000 1.171 25 E CA -0.676 55.573 56.400 -0.251 0.000 1.186 25 E CB -0.030 29.596 29.700 -0.124 0.000 1.256 25 E HN 0.560 nan 8.360 nan 0.000 0.474 26 Y N 0.723 121.028 120.300 0.009 0.000 2.242 26 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 26 Y C 1.854 177.756 175.900 0.003 0.000 1.137 26 Y CA 0.710 58.814 58.100 0.007 0.000 1.181 26 Y CB -0.061 38.400 38.460 0.003 0.000 0.989 26 Y HN 0.314 nan 8.280 nan 0.000 0.527 27 D N 0.273 120.753 120.400 0.133 0.000 2.104 27 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 27 D C 1.855 178.188 176.300 0.054 0.000 0.994 27 D CA 1.580 55.625 54.000 0.075 0.000 0.830 27 D CB -0.157 40.672 40.800 0.048 0.000 0.959 27 D HN 0.369 nan 8.370 nan 0.000 0.452 28 E N 0.779 121.001 120.200 0.036 0.000 2.106 28 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 28 E C 2.031 178.652 176.600 0.036 0.000 0.984 28 E CA 0.976 57.392 56.400 0.026 0.000 0.806 28 E CB -0.326 29.378 29.700 0.008 0.000 0.750 28 E HN 0.224 nan 8.360 nan 0.000 0.458 29 A N 1.084 123.934 122.820 0.049 0.000 1.902 29 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 29 A C 2.373 179.997 177.584 0.066 0.000 1.181 29 A CA 1.929 54.004 52.037 0.063 0.000 0.623 29 A CB -0.910 18.150 19.000 0.100 0.000 0.818 29 A HN 0.288 nan 8.150 nan 0.000 0.443 30 A N -0.119 122.747 122.820 0.077 0.000 1.877 30 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 30 A C 2.528 180.138 177.584 0.044 0.000 1.186 30 A CA 2.237 54.311 52.037 0.061 0.000 0.620 30 A CB -1.083 17.953 19.000 0.060 0.000 0.822 30 A HN 1.089 nan 8.150 nan 0.000 0.443 31 A N 0.158 123.002 122.820 0.040 0.000 1.902 31 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 31 A C 1.920 179.523 177.584 0.032 0.000 1.181 31 A CA 1.816 53.872 52.037 0.033 0.000 0.623 31 A CB -0.625 18.392 19.000 0.029 0.000 0.818 31 A HN 0.544 nan 8.150 nan 0.000 0.443 32 N N -0.256 118.464 118.700 0.033 0.000 2.244 32 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 32 N C 1.675 177.202 175.510 0.028 0.000 1.016 32 N CA 1.412 54.482 53.050 0.034 0.000 0.866 32 N CB -0.771 37.737 38.487 0.035 0.000 0.980 32 N HN 0.535 nan 8.380 nan 0.000 0.430 33 C N 0.879 120.189 119.300 0.017 0.000 2.432 33 C HA 0.009 4.469 4.460 -0.000 0.000 0.277 33 C C 2.656 177.636 174.990 -0.016 0.000 1.249 33 C CA 0.332 59.340 59.018 -0.016 0.000 1.725 33 C CB -0.750 26.980 27.740 -0.016 0.000 2.028 33 C HN 0.481 nan 8.230 nan 0.000 0.477 34 R N 0.366 120.872 120.500 0.011 0.000 2.081 34 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 34 R C 2.430 178.755 176.300 0.042 0.000 1.131 34 R CA 1.262 57.376 56.100 0.024 0.000 0.960 34 R CB -0.401 29.918 30.300 0.032 0.000 0.856 34 R HN 0.541 nan 8.270 nan 0.000 0.436 35 R N 1.069 121.594 120.500 0.042 0.000 2.096 35 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 35 R C 0.792 177.135 176.300 0.073 0.000 1.127 35 R CA 1.002 57.132 56.100 0.051 0.000 0.968 35 R CB -0.119 30.206 30.300 0.042 0.000 0.861 35 R HN 0.152 nan 8.270 nan 0.000 0.440 39 I N 2.371 122.969 120.570 0.046 0.000 2.286 39 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 39 I C 2.718 178.771 176.117 -0.106 0.000 1.104 39 I CA 1.950 63.239 61.300 -0.019 0.000 1.397 39 I CB -0.257 37.729 38.000 -0.023 0.000 1.072 39 I HN 0.370 nan 8.210 nan 0.000 0.417 40 S N 0.072 115.676 115.700 -0.159 0.000 2.399 40 S HA -0.253 4.217 4.470 -0.000 0.000 0.231 40 S C 1.665 176.110 174.600 -0.258 0.000 1.022 40 S CA 1.324 59.280 58.200 -0.406 0.000 0.983 40 S CB -0.855 62.091 63.200 -0.423 0.000 0.803 40 S HN 0.548 nan 8.310 nan 0.000 0.480 41 H N 1.960 121.044 119.070 0.025 0.000 2.547 41 H HA 0.230 4.786 4.556 -0.000 0.000 0.266 41 H C 1.163 176.473 175.328 -0.030 0.000 0.988 41 H CA 0.742 56.794 56.048 0.007 0.000 1.147 41 H CB 0.011 29.776 29.762 0.006 0.000 1.365 41 H HN 0.656 nan 8.280 nan 0.000 0.589 45 P HA -0.038 nan 4.420 nan 0.000 0.221 45 P C 1.068 178.395 177.300 0.046 0.000 1.150 45 P CA 1.785 64.899 63.100 0.024 0.000 0.800 45 P CB 0.019 31.721 31.700 0.003 0.000 0.787 46 E N 0.818 121.037 120.200 0.030 0.000 2.516 46 E HA -0.067 4.283 4.350 -0.000 0.000 0.199 46 E C 0.879 177.500 176.600 0.035 0.000 1.069 46 E CA 0.275 56.692 56.400 0.029 0.000 0.876 46 E CB -0.617 29.092 29.700 0.015 0.000 0.843 46 E HN 0.496 nan 8.360 nan 0.000 0.530 47 E N -0.180 120.047 120.200 0.045 0.000 2.197 47 E HA 0.534 4.884 4.350 -0.000 0.000 0.281 47 E C -0.638 176.011 176.600 0.082 0.000 0.995 47 E CA -0.520 55.905 56.400 0.041 0.000 0.808 47 E CB 1.432 31.137 29.700 0.009 0.000 1.093 47 E HN 0.381 nan 8.360 nan 0.000 0.394 48 A N 4.741 127.600 122.820 0.065 0.000 2.522 48 A HA 0.289 4.609 4.320 -0.000 0.000 0.256 48 A C -0.845 176.814 177.584 0.126 0.000 1.086 48 A CA 0.442 52.524 52.037 0.074 0.000 0.763 48 A CB -0.373 18.645 19.000 0.030 0.000 1.024 48 A HN 0.553 nan 8.150 nan 0.000 0.502 49 F N 1.700 121.591 119.950 -0.099 0.000 2.690 49 F HA 0.322 4.849 4.527 -0.000 0.000 0.311 49 F C -1.134 174.537 175.800 -0.216 0.000 1.111 49 F CA -0.889 56.975 58.000 -0.226 0.000 1.003 49 F CB 1.601 40.347 39.000 -0.423 0.000 1.283 49 F HN 0.505 nan 8.300 nan 0.000 0.442 50 D N 3.483 123.419 120.400 -0.773 0.000 2.517 50 D HA 0.191 4.831 4.640 -0.000 0.000 0.220 50 D C 0.903 176.964 176.300 -0.399 0.000 1.158 50 D CA 0.437 54.168 54.000 -0.448 0.000 0.992 50 D CB 0.072 40.627 40.800 -0.407 0.000 1.058 50 D HN 0.615 nan 8.370 nan 0.000 0.516 51 H N 1.565 120.651 119.070 0.027 0.000 2.353 51 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 51 H C 2.019 177.354 175.328 0.011 0.000 1.090 51 H CA 1.854 57.991 56.048 0.149 0.000 1.327 51 H CB 0.354 30.213 29.762 0.160 0.000 1.383 51 H HN 0.479 nan 8.280 nan 0.000 0.508 52 A N 0.370 123.231 122.820 0.067 0.000 1.865 52 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 52 A C 2.689 179.923 177.584 -0.583 0.000 1.191 52 A CA 1.774 53.755 52.037 -0.093 0.000 0.623 52 A CB -1.308 17.733 19.000 0.069 0.000 0.826 52 A HN 0.520 nan 8.150 nan 0.000 0.444 53 G N -1.661 106.756 108.800 -0.638 0.000 2.402 53 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 53 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 53 G C 1.485 175.912 174.900 -0.790 0.000 1.162 53 G CA 1.093 45.640 45.100 -0.920 0.000 0.777 53 G HN 0.456 nan 8.290 nan 0.000 0.539 54 F N 2.012 121.546 119.950 -0.693 0.000 2.134 54 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 54 F C 2.215 177.845 175.800 -0.284 0.000 1.097 54 F CA 1.798 59.469 58.000 -0.548 0.000 1.264 54 F CB -0.041 38.761 39.000 -0.330 0.000 1.001 54 F HN 0.078 nan 8.300 nan 0.000 0.479 55 D N 0.388 120.706 120.400 -0.137 0.000 2.144 55 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 55 D C 2.370 178.565 176.300 -0.174 0.000 0.984 55 D CA 1.397 55.305 54.000 -0.152 0.000 0.834 55 D CB -0.677 40.170 40.800 0.079 0.000 0.955 55 D HN 0.380 nan 8.370 nan 0.000 0.465 56 A N 0.294 122.981 122.820 -0.220 0.000 1.902 56 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 56 A C 1.946 179.586 177.584 0.093 0.000 1.181 56 A CA 0.925 52.867 52.037 -0.158 0.000 0.623 56 A CB -0.810 17.771 19.000 -0.698 0.000 0.818 56 A HN 0.100 nan 8.150 nan 0.000 0.443 57 F N -0.095 119.695 119.950 -0.267 0.000 2.134 57 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 57 F C 2.756 178.425 175.800 -0.218 0.000 1.097 57 F CA 0.439 58.340 58.000 -0.165 0.000 1.264 57 F CB -1.373 37.464 39.000 -0.272 0.000 1.001 57 F HN 0.256 nan 8.300 nan 0.000 0.479 58 C N -0.971 118.198 119.300 -0.218 0.000 2.429 58 C HA -0.191 4.268 4.460 -0.000 0.000 0.277 58 C C 2.673 177.584 174.990 -0.132 0.000 1.262 58 C CA 1.048 59.898 59.018 -0.279 0.000 1.733 58 C CB -1.562 25.902 27.740 -0.460 0.000 2.010 58 C HN 0.496 nan 8.230 nan 0.000 0.483 59 H N 0.539 119.605 119.070 -0.006 0.000 2.389 59 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 59 H C 2.362 177.737 175.328 0.078 0.000 1.081 59 H CA 1.467 57.540 56.048 0.042 0.000 1.345 59 H CB -0.089 29.703 29.762 0.049 0.000 1.393 59 H HN 0.496 nan 8.280 nan 0.000 0.520 60 A N 0.503 123.459 122.820 0.226 0.000 1.877 60 A HA -0.108 4.211 4.320 -0.000 0.000 0.216 60 A C 2.669 180.327 177.584 0.123 0.000 1.186 60 A CA 1.510 53.666 52.037 0.199 0.000 0.620 60 A CB -1.227 17.908 19.000 0.226 0.000 0.822 60 A HN 0.503 nan 8.150 nan 0.000 0.443 61 G N -0.251 108.598 108.800 0.082 0.000 2.418 61 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 61 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 61 G C 1.496 176.441 174.900 0.075 0.000 1.158 61 G CA 1.260 46.398 45.100 0.063 0.000 0.771 61 G HN 0.497 nan 8.290 nan 0.000 0.545 62 L N 1.326 122.593 121.223 0.073 0.000 2.083 62 L HA 0.192 4.531 4.340 -0.000 0.000 0.209 62 L C 3.017 179.935 176.870 0.080 0.000 1.083 62 L CA 2.058 56.945 54.840 0.078 0.000 0.752 62 L CB -0.691 41.421 42.059 0.089 0.000 0.899 62 L HN 0.227 nan 8.230 nan 0.000 0.433 63 A N -0.789 122.090 122.820 0.098 0.000 1.902 63 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 63 A C 2.332 179.941 177.584 0.042 0.000 1.181 63 A CA 1.734 53.818 52.037 0.077 0.000 0.623 63 A CB -0.722 18.337 19.000 0.098 0.000 0.818 63 A HN 0.625 nan 8.150 nan 0.000 0.443 64 E N -0.092 120.142 120.200 0.058 0.000 2.077 64 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 64 E C 2.123 178.687 176.600 -0.059 0.000 0.989 64 E CA 1.077 57.499 56.400 0.037 0.000 0.800 64 E CB -0.266 29.493 29.700 0.098 0.000 0.746 64 E HN 0.525 nan 8.360 nan 0.000 0.452 65 A N 1.072 123.900 122.820 0.014 0.000 1.877 65 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 65 A C 2.220 179.726 177.584 -0.129 0.000 1.186 65 A CA 1.206 53.254 52.037 0.018 0.000 0.620 65 A CB -0.688 18.398 19.000 0.144 0.000 0.822 65 A HN 0.318 nan 8.150 nan 0.000 0.443 66 L N -0.805 120.376 121.223 -0.071 0.000 2.093 66 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 66 L C 3.060 179.812 176.870 -0.197 0.000 1.085 66 L CA 0.917 55.697 54.840 -0.101 0.000 0.755 66 L CB -0.522 41.517 42.059 -0.035 0.000 0.904 66 L HN 0.447 nan 8.230 nan 0.000 0.435 67 A N 0.390 123.115 122.820 -0.158 0.000 1.902 67 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 67 A C 2.422 179.846 177.584 -0.267 0.000 1.181 67 A CA 1.643 53.605 52.037 -0.125 0.000 0.623 67 A CB -1.227 17.759 19.000 -0.024 0.000 0.818 67 A HN 0.425 nan 8.150 nan 0.000 0.443 68 G N -0.234 108.277 108.800 -0.482 0.000 2.442 68 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 68 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 68 G C 1.388 176.033 174.900 -0.425 0.000 1.141 68 G CA 1.025 45.659 45.100 -0.777 0.000 0.763 68 G HN 0.453 nan 8.290 nan 0.000 0.554 69 L N -0.795 120.230 121.223 -0.330 0.000 2.599 69 L HA 0.215 4.555 4.340 -0.000 0.000 0.230 69 L C 1.227 177.918 176.870 -0.298 0.000 1.141 69 L CA -0.006 54.722 54.840 -0.186 0.000 0.877 69 L CB 0.009 42.002 42.059 -0.109 0.000 1.009 69 L HN 0.206 nan 8.230 nan 0.000 0.447 70 R N -0.882 119.299 120.500 -0.531 0.000 3.656 70 R HA -0.155 4.185 4.340 -0.000 0.000 0.297 70 R C 0.494 176.174 176.300 -1.032 0.000 1.166 70 R CA 0.635 56.086 56.100 -1.081 0.000 0.799 70 R CB -2.416 27.549 30.300 -0.558 0.000 1.285 70 R HN 0.183 nan 8.270 nan 0.000 0.477 71 S N 0.347 115.657 115.700 -0.650 0.000 3.315 71 S HA 0.330 4.800 4.470 -0.000 0.000 0.195 71 S C 0.958 175.407 174.600 -0.251 0.000 1.394 71 S CA -0.772 57.228 58.200 -0.332 0.000 0.983 71 S CB -0.032 63.068 63.200 -0.167 0.000 1.370 71 S HN 0.298 nan 8.310 nan 0.000 0.491 72 F N 1.206 121.142 119.950 -0.023 0.000 2.234 72 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 72 F C 2.312 178.093 175.800 -0.031 0.000 1.087 72 F CA 0.568 58.546 58.000 -0.037 0.000 1.340 72 F CB -0.437 38.536 39.000 -0.044 0.000 1.031 72 F HN 0.406 nan 8.300 nan 0.000 0.500 73 D N 0.527 121.021 120.400 0.157 0.000 2.084 73 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 73 D C 1.993 178.380 176.300 0.144 0.000 0.990 73 D CA 1.407 55.476 54.000 0.116 0.000 0.826 73 D CB -0.108 40.764 40.800 0.119 0.000 0.971 73 D HN 0.340 nan 8.370 nan 0.000 0.453 74 E N 0.065 120.340 120.200 0.124 0.000 2.110 74 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 74 E C 2.086 178.753 176.600 0.110 0.000 0.988 74 E CA 0.875 57.353 56.400 0.131 0.000 0.804 74 E CB -0.071 29.669 29.700 0.067 0.000 0.745 74 E HN 0.269 nan 8.360 nan 0.000 0.458 75 A N 1.378 124.241 122.820 0.071 0.000 1.902 75 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 75 A C 2.179 179.793 177.584 0.049 0.000 1.181 75 A CA 1.058 53.132 52.037 0.061 0.000 0.623 75 A CB -0.555 18.482 19.000 0.062 0.000 0.818 75 A HN 0.228 nan 8.150 nan 0.000 0.443 76 L N -0.589 120.642 121.223 0.014 0.000 2.012 76 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 76 L C 2.350 179.155 176.870 -0.108 0.000 1.073 76 L CA 2.264 57.056 54.840 -0.080 0.000 0.748 76 L CB -0.860 41.097 42.059 -0.170 0.000 0.891 76 L HN 0.522 nan 8.230 nan 0.000 0.431 77 H N -1.595 117.479 119.070 0.006 0.000 2.389 77 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 77 H C 2.464 177.765 175.328 -0.044 0.000 1.081 77 H CA 1.504 57.541 56.048 -0.019 0.000 1.345 77 H CB -0.241 29.511 29.762 -0.018 0.000 1.393 77 H HN 0.439 nan 8.280 nan 0.000 0.520 78 S N 0.231 115.996 115.700 0.108 0.000 2.368 78 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 78 S C 2.417 177.049 174.600 0.053 0.000 1.029 78 S CA 0.973 59.217 58.200 0.074 0.000 0.988 78 S CB -0.202 63.091 63.200 0.154 0.000 0.838 78 S HN 0.479 nan 8.310 nan 0.000 0.462 79 A N 1.496 124.357 122.820 0.069 0.000 1.902 79 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 79 A C 1.879 179.512 177.584 0.081 0.000 1.181 79 A CA 1.921 54.011 52.037 0.089 0.000 0.623 79 A CB -0.902 18.134 19.000 0.060 0.000 0.818 79 A HN 0.546 nan 8.150 nan 0.000 0.443 80 D N -0.185 120.235 120.400 0.034 0.000 2.144 80 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 80 D C 1.898 178.220 176.300 0.036 0.000 0.984 80 D CA 1.321 55.345 54.000 0.040 0.000 0.834 80 D CB -0.252 40.556 40.800 0.012 0.000 0.955 80 D HN 0.507 nan 8.370 nan 0.000 0.465 81 K N 0.520 120.880 120.400 -0.067 0.000 2.097 81 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 81 K C 2.094 178.674 176.600 -0.034 0.000 1.049 81 K CA 1.043 57.221 56.287 -0.181 0.000 0.933 81 K CB 0.004 32.114 32.500 -0.650 0.000 0.717 81 K HN 0.022 nan 8.250 nan 0.000 0.442 82 A N 1.275 124.126 122.820 0.051 0.000 1.897 82 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 82 A C 2.067 179.771 177.584 0.200 0.000 1.181 82 A CA 1.077 53.211 52.037 0.163 0.000 0.620 82 A CB -0.524 18.667 19.000 0.318 0.000 0.821 82 A HN 0.141 nan 8.150 nan 0.000 0.443 83 L N -1.414 119.958 121.223 0.249 0.000 2.201 83 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 83 L C 2.506 179.457 176.870 0.134 0.000 1.105 83 L CA 1.441 56.429 54.840 0.247 0.000 0.775 83 L CB -0.618 41.580 42.059 0.233 0.000 0.913 83 L HN 0.625 nan 8.230 nan 0.000 0.440 84 H N -0.836 118.258 119.070 0.041 0.000 2.387 84 H HA -0.278 4.278 4.556 -0.000 0.000 0.299 84 H C 2.085 177.402 175.328 -0.018 0.000 1.099 84 H CA 2.090 58.145 56.048 0.013 0.000 1.315 84 H CB -0.030 29.739 29.762 0.012 0.000 1.380 84 H HN 0.373 nan 8.280 nan 0.000 0.513 85 Y N -0.510 119.699 120.300 -0.152 0.000 2.176 85 Y HA -0.087 4.463 4.550 -0.000 0.000 0.291 85 Y C 1.593 177.248 175.900 -0.409 0.000 1.122 85 Y CA 1.369 59.288 58.100 -0.302 0.000 1.128 85 Y CB -0.590 37.651 38.460 -0.366 0.000 1.005 85 Y HN 0.139 nan 8.280 nan 0.000 0.509 86 F N 1.069 120.788 119.950 -0.385 0.000 2.216 86 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 86 F C 2.040 177.211 175.800 -1.049 0.000 1.085 86 F CA 1.422 58.848 58.000 -0.958 0.000 1.326 86 F CB -0.856 37.329 39.000 -1.358 0.000 1.027 86 F HN 0.158 nan 8.300 nan 0.000 0.497 87 N N -0.112 118.377 118.700 -0.352 0.000 2.309 87 N HA -0.120 4.620 4.740 -0.000 0.000 0.182 87 N C 1.947 177.340 175.510 -0.196 0.000 1.018 87 N CA 0.758 53.728 53.050 -0.132 0.000 0.876 87 N CB -0.252 38.240 38.487 0.009 0.000 0.972 87 N HN 0.176 nan 8.380 nan 0.000 0.434 88 R N 0.906 121.210 120.500 -0.327 0.000 2.055 88 R HA 0.213 4.553 4.340 -0.000 0.000 0.221 88 R C 0.975 177.083 176.300 -0.320 0.000 1.154 88 R CA 1.180 57.103 56.100 -0.295 0.000 0.975 88 R CB 0.209 30.311 30.300 -0.330 0.000 0.869 88 R HN -0.056 nan 8.270 nan 0.000 0.437 89 R N 0.142 120.319 120.500 -0.538 0.000 2.509 89 R HA 0.355 4.695 4.340 -0.000 0.000 0.300 89 R C -0.108 175.917 176.300 -0.458 0.000 0.985 89 R CA 0.337 56.143 56.100 -0.491 0.000 1.092 89 R CB 0.894 30.825 30.300 -0.614 0.000 1.237 89 R HN 0.223 nan 8.270 nan 0.000 0.546 90 G N 0.912 109.414 108.800 -0.497 0.000 2.467 90 G HA2 0.238 4.198 3.960 -0.000 0.000 0.257 90 G HA3 0.238 4.198 3.960 -0.000 0.000 0.257 90 G C -0.610 174.301 174.900 0.018 0.000 1.227 90 G CA -0.263 44.627 45.100 -0.350 0.000 0.835 90 G HN 0.090 nan 8.290 nan 0.000 0.556 91 E N 1.598 121.935 120.200 0.228 0.000 2.186 91 E HA 0.140 4.490 4.350 -0.000 0.000 0.255 91 E C 0.620 177.427 176.600 0.345 0.000 0.881 91 E CA -0.721 55.844 56.400 0.276 0.000 0.752 91 E CB 1.929 31.733 29.700 0.174 0.000 1.176 91 E HN 0.326 nan 8.360 nan 0.000 0.421 92 L N 3.407 124.847 121.223 0.362 0.000 2.131 92 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 92 L C 1.020 177.931 176.870 0.068 0.000 1.092 92 L CA 1.798 56.733 54.840 0.157 0.000 0.759 92 L CB -0.004 42.005 42.059 -0.082 0.000 0.903 92 L HN 0.409 nan 8.230 nan 0.000 0.435 93 N N -0.403 118.340 118.700 0.071 0.000 2.362 93 N HA 0.056 4.796 4.740 -0.000 0.000 0.204 93 N C -0.088 175.456 175.510 0.057 0.000 1.166 93 N CA 0.153 53.228 53.050 0.042 0.000 0.831 93 N CB 0.140 38.645 38.487 0.030 0.000 1.008 93 N HN 0.479 nan 8.380 nan 0.000 0.472 94 Q N -0.426 119.426 119.800 0.086 0.000 2.306 94 Q HA 0.174 4.514 4.340 -0.000 0.000 0.269 94 Q C 0.421 176.470 176.000 0.081 0.000 1.053 94 Q CA -0.512 55.346 55.803 0.092 0.000 0.879 94 Q CB 1.033 29.848 28.738 0.129 0.000 1.344 94 Q HN -0.036 nan 8.270 nan 0.000 0.464 95 D N 0.807 121.256 120.400 0.081 0.000 2.133 95 D HA -0.233 4.407 4.640 -0.000 0.000 0.195 95 D C 1.565 177.880 176.300 0.026 0.000 0.997 95 D CA 1.742 55.775 54.000 0.055 0.000 0.840 95 D CB 0.316 41.162 40.800 0.077 0.000 0.947 95 D HN 0.653 nan 8.370 nan 0.000 0.452 96 E N -0.398 119.857 120.200 0.091 0.000 2.169 96 E HA -0.244 4.106 4.350 -0.000 0.000 0.202 96 E C 2.130 178.729 176.600 -0.002 0.000 1.016 96 E CA 1.417 57.867 56.400 0.084 0.000 0.817 96 E CB -0.416 29.487 29.700 0.339 0.000 0.736 96 E HN 0.389 nan 8.360 nan 0.000 0.462 97 G N 0.797 109.635 108.800 0.062 0.000 2.475 97 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 97 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 97 G C 1.448 176.306 174.900 -0.071 0.000 1.125 97 G CA 1.007 46.136 45.100 0.049 0.000 0.755 97 G HN 0.254 nan 8.290 nan 0.000 0.565 98 K N -0.236 120.111 120.400 -0.088 0.000 2.097 98 K HA 0.092 4.412 4.320 -0.000 0.000 0.205 98 K C 2.406 178.924 176.600 -0.137 0.000 1.050 98 K CA 0.665 56.890 56.287 -0.104 0.000 0.938 98 K CB -0.218 32.235 32.500 -0.080 0.000 0.718 98 K HN 0.297 nan 8.250 nan 0.000 0.442 99 L N -0.488 120.609 121.223 -0.211 0.000 2.156 99 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 99 L C 2.344 179.013 176.870 -0.334 0.000 1.095 99 L CA 0.419 55.122 54.840 -0.228 0.000 0.770 99 L CB -0.373 41.511 42.059 -0.292 0.000 0.914 99 L HN 0.365 nan 8.230 nan 0.000 0.439 100 W N 1.527 122.277 121.300 -0.916 0.000 2.354 100 W HA -0.181 4.479 4.660 -0.000 0.000 0.315 100 W C 2.280 178.557 176.519 -0.403 0.000 1.206 100 W CA 1.368 58.075 57.345 -1.064 0.000 1.290 100 W CB -0.579 28.337 29.460 -0.907 0.000 1.152 100 W HN 0.022 nan 8.180 nan 0.000 0.489 101 I N 0.220 120.721 120.570 -0.116 0.000 2.208 101 I HA -0.370 3.800 4.170 -0.000 0.000 0.245 101 I C 2.818 178.931 176.117 -0.008 0.000 1.097 101 I CA 1.852 63.078 61.300 -0.124 0.000 1.363 101 I CB -0.972 36.934 38.000 -0.156 0.000 1.051 101 I HN -0.076 nan 8.210 nan 0.000 0.413 102 S N 0.495 116.195 115.700 -0.001 0.000 2.359 102 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 102 S C 2.214 176.897 174.600 0.139 0.000 1.035 102 S CA 1.549 59.797 58.200 0.080 0.000 1.018 102 S CB -0.228 63.000 63.200 0.047 0.000 0.876 102 S HN 0.489 nan 8.310 nan 0.000 0.448 103 A N 0.607 123.503 122.820 0.126 0.000 1.933 103 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 103 A C 2.323 179.991 177.584 0.141 0.000 1.175 103 A CA 1.734 53.873 52.037 0.170 0.000 0.628 103 A CB -0.928 18.235 19.000 0.270 0.000 0.814 103 A HN 0.461 nan 8.150 nan 0.000 0.444 104 V N -1.521 118.477 119.914 0.140 0.000 2.358 104 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 104 V C 2.337 178.450 176.094 0.033 0.000 1.047 104 V CA 2.035 64.382 62.300 0.078 0.000 1.035 104 V CB -0.980 30.866 31.823 0.039 0.000 0.658 104 V HN 0.709 nan 8.190 nan 0.000 0.452 105 Y N 1.341 121.612 120.300 -0.049 0.000 2.145 105 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 105 Y C 2.765 178.629 175.900 -0.060 0.000 1.145 105 Y CA 1.757 59.826 58.100 -0.052 0.000 1.148 105 Y CB -0.410 38.056 38.460 0.009 0.000 0.981 105 Y HN 0.200 nan 8.280 nan 0.000 0.507 106 S N 0.178 115.862 115.700 -0.027 0.000 2.370 106 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 106 S C 2.066 176.589 174.600 -0.129 0.000 1.033 106 S CA 1.495 59.643 58.200 -0.087 0.000 1.011 106 S CB -0.392 62.826 63.200 0.030 0.000 0.852 106 S HN 0.478 nan 8.310 nan 0.000 0.457 107 R N 1.191 121.627 120.500 -0.107 0.000 2.081 107 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 107 R C 2.358 178.498 176.300 -0.267 0.000 1.131 107 R CA 1.321 57.341 56.100 -0.134 0.000 0.960 107 R CB -0.471 29.780 30.300 -0.081 0.000 0.856 107 R HN 0.373 nan 8.270 nan 0.000 0.436 108 A N 0.999 123.560 122.820 -0.433 0.000 1.877 108 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 108 A C 2.188 179.350 177.584 -0.703 0.000 1.186 108 A CA 1.293 52.839 52.037 -0.818 0.000 0.620 108 A CB -0.591 17.512 19.000 -1.496 0.000 0.822 108 A HN 0.350 nan 8.150 nan 0.000 0.443 109 L N -0.851 120.058 121.223 -0.523 0.000 2.083 109 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 109 L C 3.092 179.771 176.870 -0.320 0.000 1.083 109 L CA 1.064 55.732 54.840 -0.287 0.000 0.752 109 L CB -0.578 41.332 42.059 -0.248 0.000 0.899 109 L HN 0.457 nan 8.230 nan 0.000 0.433 110 A N 0.210 122.904 122.820 -0.209 0.000 1.873 110 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 110 A C 2.244 179.663 177.584 -0.275 0.000 1.186 110 A CA 1.273 53.230 52.037 -0.133 0.000 0.616 110 A CB -0.687 18.317 19.000 0.006 0.000 0.823 110 A HN 0.327 nan 8.150 nan 0.000 0.442 111 L N -0.524 120.556 121.223 -0.239 0.000 2.042 111 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 111 L C 2.414 179.151 176.870 -0.221 0.000 1.076 111 L CA 1.690 56.408 54.840 -0.203 0.000 0.749 111 L CB -0.544 41.405 42.059 -0.184 0.000 0.893 111 L HN 0.382 nan 8.230 nan 0.000 0.432 112 D N 0.078 120.329 120.400 -0.248 0.000 2.117 112 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 112 D C 2.144 178.238 176.300 -0.343 0.000 0.982 112 D CA 1.417 55.306 54.000 -0.185 0.000 0.828 112 D CB -0.142 40.642 40.800 -0.027 0.000 0.967 112 D HN 0.212 nan 8.370 nan 0.000 0.464 113 G N 0.035 108.396 108.800 -0.731 0.000 2.448 113 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 113 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 113 G C 1.590 176.186 174.900 -0.507 0.000 1.127 113 G CA 0.316 44.712 45.100 -1.173 0.000 0.766 113 G HN 0.365 nan 8.290 nan 0.000 0.552 114 L N 0.264 121.294 121.223 -0.323 0.000 2.591 114 L HA 0.276 4.616 4.340 -0.000 0.000 0.228 114 L C 1.948 178.769 176.870 -0.083 0.000 1.133 114 L CA 0.382 55.158 54.840 -0.107 0.000 0.880 114 L CB 0.067 42.085 42.059 -0.068 0.000 1.033 114 L HN 0.333 nan 8.230 nan 0.000 0.450 115 G N 0.923 109.658 108.800 -0.110 0.000 2.136 115 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.242 115 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.242 115 G C 0.416 175.283 174.900 -0.056 0.000 0.989 115 G CA -0.178 44.882 45.100 -0.067 0.000 0.682 115 G HN 0.421 nan 8.290 nan 0.000 0.522 116 R N 0.491 120.948 120.500 -0.072 0.000 4.017 116 R HA 0.422 4.761 4.340 -0.000 0.000 0.272 116 R C 1.980 178.249 176.300 -0.051 0.000 1.516 116 R CA 0.255 56.321 56.100 -0.057 0.000 1.519 116 R CB 0.200 30.460 30.300 -0.065 0.000 1.422 116 R HN 0.254 nan 8.270 nan 0.000 0.719 117 G N 0.551 109.332 108.800 -0.032 0.000 2.422 117 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 117 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 117 G C 1.441 176.344 174.900 0.005 0.000 1.140 117 G CA 0.798 45.896 45.100 -0.004 0.000 0.775 117 G HN 0.504 nan 8.290 nan 0.000 0.545 118 A N 0.895 123.711 122.820 -0.007 0.000 1.978 118 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 118 A C 2.152 179.732 177.584 -0.008 0.000 1.170 118 A CA 1.885 53.920 52.037 -0.004 0.000 0.636 118 A CB -0.259 18.736 19.000 -0.008 0.000 0.810 118 A HN 0.487 nan 8.150 nan 0.000 0.448 119 E N -0.315 119.871 120.200 -0.024 0.000 2.276 119 E HA 0.283 4.633 4.350 -0.000 0.000 0.193 119 E C 1.186 177.748 176.600 -0.063 0.000 0.983 119 E CA 0.147 56.523 56.400 -0.040 0.000 0.861 119 E CB -0.095 29.574 29.700 -0.052 0.000 0.817 119 E HN 0.610 nan 8.360 nan 0.000 0.485 123 E N -0.072 120.093 120.200 -0.058 0.000 2.072 123 E HA -0.001 4.348 4.350 -0.000 0.000 0.190 123 E C 1.642 178.185 176.600 -0.095 0.000 0.982 123 E CA 0.996 57.322 56.400 -0.123 0.000 0.803 123 E CB -0.285 29.272 29.700 -0.238 0.000 0.755 123 E HN 0.331 nan 8.360 nan 0.000 0.453 124 F N 1.597 121.548 119.950 0.002 0.000 2.171 124 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 124 F C 2.497 178.305 175.800 0.014 0.000 1.090 124 F CA 1.106 59.121 58.000 0.025 0.000 1.293 124 F CB -0.316 38.693 39.000 0.015 0.000 1.013 124 F HN -0.045 nan 8.300 nan 0.000 0.486 125 K N 0.614 121.118 120.400 0.174 0.000 2.057 125 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 125 K C 2.248 178.871 176.600 0.038 0.000 1.049 125 K CA 1.452 57.789 56.287 0.084 0.000 0.931 125 K CB -0.141 32.392 32.500 0.054 0.000 0.714 125 K HN 0.115 nan 8.250 nan 0.000 0.440 126 K N 0.318 120.729 120.400 0.017 0.000 2.097 126 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 126 K C 1.795 178.368 176.600 -0.046 0.000 1.049 126 K CA 1.126 57.395 56.287 -0.029 0.000 0.933 126 K CB 0.113 32.589 32.500 -0.040 0.000 0.717 126 K HN -0.014 nan 8.250 nan 0.000 0.442 127 V N 0.608 120.525 119.914 0.005 0.000 2.295 127 V HA -0.244 3.875 4.120 -0.000 0.000 0.246 127 V C 2.282 178.362 176.094 -0.023 0.000 1.049 127 V CA 1.611 63.916 62.300 0.008 0.000 1.024 127 V CB -0.241 31.663 31.823 0.136 0.000 0.648 127 V HN 0.156 nan 8.190 nan 0.000 0.447 128 V N -0.672 119.247 119.914 0.010 0.000 2.343 128 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 128 V C 1.413 177.480 176.094 -0.045 0.000 1.051 128 V CA 1.258 63.550 62.300 -0.014 0.000 1.036 128 V CB -0.535 31.291 31.823 0.006 0.000 0.654 128 V HN 0.604 nan 8.190 nan 0.000 0.451 132 E N 1.967 122.122 120.200 -0.076 0.000 2.051 132 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 132 E C 1.510 178.072 176.600 -0.064 0.000 0.991 132 E CA 1.748 58.111 56.400 -0.061 0.000 0.799 132 E CB 0.017 29.686 29.700 -0.052 0.000 0.748 132 E HN 0.455 nan 8.360 nan 0.000 0.449 133 E N 0.734 120.886 120.200 -0.081 0.000 2.077 133 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 133 E C 1.070 177.624 176.600 -0.077 0.000 0.989 133 E CA 0.291 56.642 56.400 -0.081 0.000 0.800 133 E CB -0.058 29.577 29.700 -0.109 0.000 0.746 133 E HN 0.015 nan 8.360 nan 0.000 0.452 134 R N 2.213 122.657 120.500 -0.093 0.000 2.421 134 R HA -0.000 4.340 4.340 -0.000 0.000 0.305 134 R C -0.737 175.532 176.300 -0.051 0.000 1.039 134 R CA 0.218 56.271 56.100 -0.078 0.000 1.003 134 R CB 0.317 30.560 30.300 -0.095 0.000 0.959 134 R HN -0.110 nan 8.270 nan 0.000 0.427 135 K N 3.286 123.666 120.400 -0.034 0.000 2.276 135 K HA 0.384 4.704 4.320 -0.000 0.000 0.285 135 K C -0.205 176.384 176.600 -0.019 0.000 1.062 135 K CA 0.159 56.432 56.287 -0.023 0.000 0.918 135 K CB 1.577 34.069 32.500 -0.013 0.000 1.055 135 K HN 0.917 nan 8.250 nan 0.000 0.477 136 G N 0.529 109.317 108.800 -0.019 0.000 2.465 136 G HA2 0.098 4.058 3.960 -0.000 0.000 0.681 136 G HA3 0.098 4.058 3.960 -0.000 0.000 0.681 136 G C -0.731 174.156 174.900 -0.023 0.000 1.340 136 G CA -0.698 44.393 45.100 -0.015 0.000 0.884 136 G HN 0.675 nan 8.290 nan 0.000 0.650 137 E N -0.377 119.812 120.200 -0.018 0.000 2.465 137 E HA 0.528 4.878 4.350 -0.000 0.000 0.260 137 E C 0.602 177.184 176.600 -0.031 0.000 0.980 137 E CA 0.790 57.177 56.400 -0.022 0.000 0.927 137 E CB 0.455 30.146 29.700 -0.015 0.000 0.934 137 E HN 1.408 nan 8.360 nan 0.000 0.459 138 T N 5.696 120.226 114.554 -0.041 0.000 3.241 138 T HA 0.431 4.781 4.350 -0.000 0.000 0.387 138 T C -2.491 172.177 174.700 -0.054 0.000 1.451 138 T CA -0.947 61.121 62.100 -0.054 0.000 1.363 138 T CB 0.917 69.742 68.868 -0.071 0.000 1.074 138 T HN 0.408 nan 8.240 nan 0.000 0.598 139 P HA 0.220 nan 4.420 nan 0.000 0.264 139 P C 1.146 178.415 177.300 -0.053 0.000 1.183 139 P CA 1.036 64.113 63.100 -0.038 0.000 0.763 139 P CB 0.277 31.962 31.700 -0.025 0.000 0.807 140 G N 2.756 111.525 108.800 -0.052 0.000 2.148 140 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 140 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 140 G C 1.019 175.852 174.900 -0.111 0.000 0.981 140 G CA 0.610 45.668 45.100 -0.070 0.000 0.670 140 G HN 0.678 nan 8.290 nan 0.000 0.528 141 K N 0.012 120.354 120.400 -0.098 0.000 2.147 141 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 141 K C 1.810 178.350 176.600 -0.100 0.000 1.049 141 K CA 1.740 57.960 56.287 -0.112 0.000 0.936 141 K CB -0.153 32.296 32.500 -0.086 0.000 0.722 141 K HN 0.341 nan 8.250 nan 0.000 0.446 142 E N 1.247 121.403 120.200 -0.073 0.000 2.072 142 E HA -0.064 4.285 4.350 -0.000 0.000 0.191 142 E C 1.134 177.700 176.600 -0.057 0.000 0.985 142 E CA 0.662 57.029 56.400 -0.055 0.000 0.801 142 E CB -0.095 29.583 29.700 -0.038 0.000 0.750 142 E HN 0.280 nan 8.360 nan 0.000 0.452 147 V N 1.879 121.792 119.914 -0.002 0.000 2.295 147 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 147 V C 2.513 178.479 176.094 -0.213 0.000 1.049 147 V CA 2.329 64.614 62.300 -0.025 0.000 1.024 147 V CB -0.711 31.213 31.823 0.168 0.000 0.648 147 V HN 0.489 nan 8.190 nan 0.000 0.447 148 A N -0.238 122.514 122.820 -0.114 0.000 1.883 148 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 148 A C 2.168 179.594 177.584 -0.262 0.000 1.186 148 A CA 2.357 54.247 52.037 -0.245 0.000 0.624 148 A CB -0.607 18.473 19.000 0.133 0.000 0.822 148 A HN 0.455 nan 8.150 nan 0.000 0.444 149 I N -0.083 120.409 120.570 -0.130 0.000 2.353 149 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 149 I C 1.483 177.524 176.117 -0.126 0.000 1.119 149 I CA 1.576 62.816 61.300 -0.100 0.000 1.417 149 I CB -0.248 37.718 38.000 -0.056 0.000 1.078 149 I HN 0.248 nan 8.210 nan 0.000 0.421 150 D N 0.191 120.505 120.400 -0.143 0.000 2.117 150 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 150 D C 2.251 178.448 176.300 -0.172 0.000 0.982 150 D CA 0.857 54.780 54.000 -0.128 0.000 0.828 150 D CB -0.171 40.568 40.800 -0.103 0.000 0.967 150 D HN 0.210 nan 8.370 nan 0.000 0.464 151 R N 0.441 120.761 120.500 -0.300 0.000 2.073 151 R HA 0.053 4.393 4.340 -0.000 0.000 0.229 151 R C 2.570 178.734 176.300 -0.227 0.000 1.120 151 R CA 0.236 56.136 56.100 -0.333 0.000 0.967 151 R CB -0.877 29.040 30.300 -0.639 0.000 0.862 151 R HN 0.319 nan 8.270 nan 0.000 0.436 152 I N 0.944 121.380 120.570 -0.224 0.000 2.264 152 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 152 I C 2.471 178.552 176.117 -0.060 0.000 1.111 152 I CA 1.461 62.711 61.300 -0.085 0.000 1.382 152 I CB -0.389 37.584 38.000 -0.044 0.000 1.060 152 I HN 0.096 nan 8.210 nan 0.000 0.418 153 A N 0.112 122.888 122.820 -0.074 0.000 1.873 153 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 153 A C 2.246 179.803 177.584 -0.046 0.000 1.186 153 A CA 1.389 53.395 52.037 -0.051 0.000 0.616 153 A CB -0.589 18.380 19.000 -0.051 0.000 0.823 153 A HN 0.424 nan 8.150 nan 0.000 0.442 154 Q N -0.432 119.332 119.800 -0.059 0.000 2.170 154 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 154 Q C 2.028 178.005 176.000 -0.037 0.000 0.976 154 Q CA 1.264 57.039 55.803 -0.048 0.000 0.858 154 Q CB -0.277 28.427 28.738 -0.057 0.000 0.907 154 Q HN 0.678 nan 8.270 nan 0.000 0.433 155 L N -0.353 120.848 121.223 -0.037 0.000 2.007 155 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 155 L C 1.506 178.368 176.870 -0.013 0.000 1.073 155 L CA 0.634 55.462 54.840 -0.019 0.000 0.744 155 L CB -0.775 41.282 42.059 -0.003 0.000 0.898 155 L HN 0.185 nan 8.230 nan 0.000 0.435 156 G N 0.000 108.792 108.800 -0.013 0.000 5.446 156 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 156 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 156 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925