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 3f9k_1_g DATA FIRST_RESID 4 DATA SEQUENCE KIEPAQEEHE KYHSNVKELS HKFGIPNLVA RQIVNSCAQC QQKGEAIHGQ DATA SEQUENCE VNAELGTWQM DCTHLEGKII IVAVHVASGF IEAEVIPQES GRQTALFLLK DATA SEQUENCE LASRWPITHL HTDNGANFTS QEVKMVAWWI GIEQSFGVPY NPQSQGVVEA DATA SEQUENCE MNHHLKNQIS RIREQANTIE TIVLMAVHCM NFKRRGGIGD MTPSERLINM DATA SEQUENCE ITTE 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.561 176.600 -0.064 0.000 0.988 4 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 4 K CB 0.000 32.535 32.500 0.057 0.000 1.064 5 I N -1.088 119.439 120.570 -0.073 0.000 2.617 5 I HA -0.003 4.167 4.170 -0.000 0.000 0.256 5 I C 1.351 177.375 176.117 -0.156 0.000 1.167 5 I CA 1.104 62.336 61.300 -0.114 0.000 1.469 5 I CB -0.435 37.521 38.000 -0.072 0.000 1.098 5 I HN 0.130 nan 8.210 nan 0.000 0.436 6 E N 2.094 122.224 120.200 -0.116 0.000 2.017 6 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 6 E C 0.030 176.535 176.600 -0.158 0.000 0.997 6 E CA 1.684 58.020 56.400 -0.107 0.000 0.804 6 E CB -1.780 27.885 29.700 -0.060 0.000 0.757 6 E HN 0.406 nan 8.360 nan 0.000 0.448 7 P HA -0.130 nan 4.420 nan 0.000 0.217 7 P C 1.114 178.035 177.300 -0.631 0.000 1.148 7 P CA 2.074 65.041 63.100 -0.222 0.000 0.828 7 P CB -0.065 31.599 31.700 -0.060 0.000 0.783 8 A N -0.717 121.544 122.820 -0.932 0.000 1.930 8 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 8 A C 2.384 179.740 177.584 -0.379 0.000 1.176 8 A CA 1.377 52.766 52.037 -1.080 0.000 0.632 8 A CB -1.260 17.261 19.000 -0.798 0.000 0.819 8 A HN 0.147 nan 8.150 nan 0.000 0.445 9 Q N -0.237 119.415 119.800 -0.248 0.000 2.084 9 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 9 Q C 1.970 177.923 176.000 -0.078 0.000 0.978 9 Q CA 1.791 57.520 55.803 -0.124 0.000 0.844 9 Q CB -0.142 28.532 28.738 -0.106 0.000 0.898 9 Q HN 0.751 nan 8.270 nan 0.000 0.426 10 E N 0.045 120.184 120.200 -0.101 0.000 2.038 10 E HA -0.276 4.073 4.350 -0.000 0.000 0.195 10 E C 1.921 178.496 176.600 -0.042 0.000 1.000 10 E CA 1.468 57.827 56.400 -0.067 0.000 0.803 10 E CB -0.068 29.604 29.700 -0.047 0.000 0.750 10 E HN 0.342 nan 8.360 nan 0.000 0.448 11 E N 0.170 120.375 120.200 0.009 0.000 2.097 11 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 11 E C 1.872 178.556 176.600 0.141 0.000 1.000 11 E CA 1.924 58.434 56.400 0.184 0.000 0.804 11 E CB -0.246 29.702 29.700 0.413 0.000 0.740 11 E HN 0.339 nan 8.360 nan 0.000 0.454 12 H N -0.233 118.829 119.070 -0.013 0.000 2.395 12 H HA 0.059 4.615 4.556 -0.000 0.000 0.299 12 H C 1.960 177.094 175.328 -0.323 0.000 1.070 12 H CA 1.638 57.637 56.048 -0.080 0.000 1.356 12 H CB 0.003 29.726 29.762 -0.065 0.000 1.401 12 H HN 0.293 nan 8.280 nan 0.000 0.524 13 E N 0.159 120.271 120.200 -0.147 0.000 2.273 13 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 13 E C 1.877 178.266 176.600 -0.351 0.000 1.002 13 E CA 1.151 57.404 56.400 -0.244 0.000 0.828 13 E CB 0.100 29.732 29.700 -0.113 0.000 0.747 13 E HN 0.453 nan 8.360 nan 0.000 0.491 14 K N -1.163 119.020 120.400 -0.361 0.000 2.172 14 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 14 K C 1.225 177.570 176.600 -0.425 0.000 1.040 14 K CA 0.679 56.687 56.287 -0.465 0.000 0.974 14 K CB 0.191 32.254 32.500 -0.729 0.000 0.857 14 K HN 0.106 nan 8.250 nan 0.000 0.464 15 Y N -0.872 119.407 120.300 -0.034 0.000 2.462 15 Y HA 0.226 4.776 4.550 -0.000 0.000 0.253 15 Y C -0.152 175.775 175.900 0.045 0.000 1.095 15 Y CA -0.083 58.053 58.100 0.061 0.000 1.283 15 Y CB 0.350 38.867 38.460 0.095 0.000 1.138 15 Y HN 0.148 nan 8.280 nan 0.000 0.522 16 H N -0.648 118.283 119.070 -0.231 0.000 2.886 16 H HA -0.148 4.407 4.556 -0.000 0.000 0.294 16 H C 0.007 175.167 175.328 -0.280 0.000 1.246 16 H CA 0.423 56.030 56.048 -0.734 0.000 1.142 16 H CB -1.666 27.852 29.762 -0.407 0.000 1.358 16 H HN 0.176 nan 8.280 nan 0.000 0.406 17 S N 2.141 117.887 115.700 0.077 0.000 2.702 17 S HA -0.053 4.417 4.470 -0.000 0.000 0.314 17 S C 1.249 176.034 174.600 0.308 0.000 1.244 17 S CA 0.444 58.778 58.200 0.224 0.000 1.058 17 S CB 0.474 63.847 63.200 0.289 0.000 0.783 17 S HN 0.570 nan 8.310 nan 0.000 0.503 18 N N 2.542 121.374 118.700 0.220 0.000 2.263 18 N HA 0.053 4.792 4.740 -0.000 0.000 0.239 18 N C 1.131 176.752 175.510 0.185 0.000 1.317 18 N CA -0.502 52.673 53.050 0.208 0.000 0.909 18 N CB -0.230 38.345 38.487 0.146 0.000 1.171 18 N HN 0.201 nan 8.380 nan 0.000 0.492 19 V N 0.537 120.533 119.914 0.137 0.000 2.233 19 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 19 V C 2.414 178.573 176.094 0.109 0.000 1.050 19 V CA 2.047 64.410 62.300 0.105 0.000 1.010 19 V CB -0.811 31.054 31.823 0.070 0.000 0.637 19 V HN 0.676 nan 8.190 nan 0.000 0.444 20 K N -0.396 120.058 120.400 0.089 0.000 2.103 20 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 20 K C 2.179 178.844 176.600 0.109 0.000 1.048 20 K CA 1.758 58.092 56.287 0.077 0.000 0.930 20 K CB -0.158 32.358 32.500 0.028 0.000 0.716 20 K HN 0.485 nan 8.250 nan 0.000 0.444 21 E N 1.475 121.741 120.200 0.112 0.000 2.028 21 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 21 E C 1.833 178.563 176.600 0.216 0.000 0.988 21 E CA 1.196 57.674 56.400 0.129 0.000 0.799 21 E CB -0.328 29.439 29.700 0.112 0.000 0.755 21 E HN 0.175 nan 8.360 nan 0.000 0.447 22 L N 0.165 121.541 121.223 0.256 0.000 1.990 22 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 22 L C 2.730 179.805 176.870 0.342 0.000 1.072 22 L CA 1.662 56.721 54.840 0.366 0.000 0.755 22 L CB -0.786 41.431 42.059 0.263 0.000 0.889 22 L HN 0.215 nan 8.230 nan 0.000 0.432 23 S N -1.419 114.411 115.700 0.218 0.000 2.359 23 S HA -0.271 4.199 4.470 -0.000 0.000 0.224 23 S C 2.099 176.796 174.600 0.162 0.000 1.035 23 S CA 1.453 59.753 58.200 0.167 0.000 1.018 23 S CB -0.364 62.907 63.200 0.119 0.000 0.876 23 S HN 0.512 nan 8.310 nan 0.000 0.448 24 H N 0.989 120.101 119.070 0.069 0.000 2.299 24 H HA -0.047 4.509 4.556 -0.000 0.000 0.302 24 H C 2.252 177.573 175.328 -0.013 0.000 1.078 24 H CA 2.113 58.176 56.048 0.025 0.000 1.323 24 H CB -0.381 29.386 29.762 0.008 0.000 1.381 24 H HN 0.341 nan 8.280 nan 0.000 0.498 25 K N 0.211 120.677 120.400 0.110 0.000 2.057 25 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 25 K C 1.450 177.794 176.600 -0.428 0.000 1.049 25 K CA 1.777 57.950 56.287 -0.189 0.000 0.931 25 K CB -0.412 31.892 32.500 -0.327 0.000 0.714 25 K HN 0.235 nan 8.250 nan 0.000 0.440 26 F N -0.538 119.430 119.950 0.030 0.000 2.678 26 F HA 0.346 4.873 4.527 -0.000 0.000 0.305 26 F C 1.255 177.050 175.800 -0.008 0.000 1.090 26 F CA 0.064 58.074 58.000 0.016 0.000 1.272 26 F CB 0.751 39.773 39.000 0.036 0.000 1.060 26 F HN 0.219 nan 8.300 nan 0.000 0.576 27 G N 2.127 110.978 108.800 0.085 0.000 2.212 27 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.267 27 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.267 27 G C 0.476 175.417 174.900 0.069 0.000 1.002 27 G CA 0.541 45.662 45.100 0.036 0.000 0.729 27 G HN 0.527 nan 8.290 nan 0.000 0.517 28 I N 0.109 120.748 120.570 0.114 0.000 2.519 28 I HA 0.500 4.670 4.170 -0.000 0.000 0.287 28 I C -1.740 174.413 176.117 0.060 0.000 1.047 28 I CA -2.221 59.127 61.300 0.081 0.000 1.381 28 I CB 1.168 39.218 38.000 0.082 0.000 1.417 28 I HN -0.112 nan 8.210 nan 0.000 0.540 29 P HA 0.094 nan 4.420 nan 0.000 0.268 29 P C -0.149 177.171 177.300 0.033 0.000 1.208 29 P CA 0.181 63.299 63.100 0.030 0.000 0.777 29 P CB 0.447 32.158 31.700 0.018 0.000 0.875 30 N N 1.079 119.798 118.700 0.031 0.000 2.149 30 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 30 N C 1.403 176.926 175.510 0.023 0.000 1.019 30 N CA 0.958 54.028 53.050 0.033 0.000 0.857 30 N CB -0.542 37.962 38.487 0.029 0.000 0.997 30 N HN 0.287 nan 8.380 nan 0.000 0.426 31 L N -0.077 121.155 121.223 0.015 0.000 2.027 31 L HA -0.050 4.290 4.340 -0.000 0.000 0.206 31 L C 1.827 178.697 176.870 -0.000 0.000 1.074 31 L CA 1.372 56.216 54.840 0.007 0.000 0.745 31 L CB -0.666 41.396 42.059 0.004 0.000 0.898 31 L HN 0.012 nan 8.230 nan 0.000 0.433 32 V N 0.350 120.264 119.914 0.000 0.000 2.392 32 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 32 V C 2.833 178.915 176.094 -0.019 0.000 1.059 32 V CA 1.599 63.892 62.300 -0.011 0.000 1.051 32 V CB -1.780 30.038 31.823 -0.008 0.000 0.658 32 V HN 0.605 nan 8.190 nan 0.000 0.455 33 A N 0.106 122.927 122.820 0.001 0.000 1.877 33 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 33 A C 2.445 180.016 177.584 -0.021 0.000 1.186 33 A CA 2.064 54.104 52.037 0.004 0.000 0.620 33 A CB -0.600 18.430 19.000 0.050 0.000 0.822 33 A HN 0.457 nan 8.150 nan 0.000 0.443 34 R N -0.556 119.940 120.500 -0.007 0.000 2.105 34 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 34 R C 2.362 178.642 176.300 -0.034 0.000 1.135 34 R CA 1.801 57.895 56.100 -0.011 0.000 0.967 34 R CB -0.246 30.055 30.300 0.003 0.000 0.861 34 R HN 0.723 nan 8.270 nan 0.000 0.442 35 Q N -0.070 119.708 119.800 -0.037 0.000 2.119 35 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 35 Q C 2.140 178.094 176.000 -0.077 0.000 0.972 35 Q CA 1.497 57.273 55.803 -0.045 0.000 0.847 35 Q CB -0.030 28.687 28.738 -0.035 0.000 0.903 35 Q HN 0.403 nan 8.270 nan 0.000 0.433 36 I N -0.042 120.462 120.570 -0.110 0.000 2.163 36 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 36 I C 2.111 178.056 176.117 -0.286 0.000 1.085 36 I CA 1.011 62.200 61.300 -0.184 0.000 1.347 36 I CB -0.239 37.636 38.000 -0.208 0.000 1.044 36 I HN 0.058 nan 8.210 nan 0.000 0.408 37 V N 0.988 120.727 119.914 -0.291 0.000 2.427 37 V HA -0.234 3.885 4.120 -0.000 0.000 0.248 37 V C 2.063 178.104 176.094 -0.088 0.000 1.051 37 V CA 1.687 63.829 62.300 -0.263 0.000 1.048 37 V CB -0.919 30.844 31.823 -0.100 0.000 0.666 37 V HN 0.446 nan 8.190 nan 0.000 0.456 38 N N 0.624 119.288 118.700 -0.060 0.000 2.223 38 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 38 N C 1.887 177.386 175.510 -0.018 0.000 1.016 38 N CA 1.720 54.757 53.050 -0.022 0.000 0.863 38 N CB -0.305 38.171 38.487 -0.019 0.000 0.983 38 N HN 0.450 nan 8.380 nan 0.000 0.429 39 S N -0.461 115.215 115.700 -0.041 0.000 2.562 39 S HA 0.039 4.509 4.470 -0.000 0.000 0.221 39 S C 0.879 175.479 174.600 0.000 0.000 0.975 39 S CA -0.249 57.937 58.200 -0.024 0.000 0.918 39 S CB -0.024 63.152 63.200 -0.040 0.000 0.772 39 S HN 0.389 nan 8.310 nan 0.000 0.531 40 C N 2.975 122.283 119.300 0.013 0.000 2.373 40 C HA 0.703 5.163 4.460 -0.000 0.000 0.354 40 C C 1.849 176.910 174.990 0.118 0.000 1.249 40 C CA -0.596 58.484 59.018 0.104 0.000 1.784 40 C CB -0.654 27.225 27.740 0.232 0.000 2.408 40 C HN 0.529 nan 8.230 nan 0.000 0.542 41 A N 4.272 127.156 122.820 0.108 0.000 1.865 41 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 41 A C 2.010 179.647 177.584 0.088 0.000 1.191 41 A CA 1.920 54.006 52.037 0.082 0.000 0.623 41 A CB -0.588 18.452 19.000 0.066 0.000 0.826 41 A HN 0.915 nan 8.150 nan 0.000 0.444 42 Q N -0.975 118.897 119.800 0.121 0.000 2.170 42 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 42 Q C 2.019 178.040 176.000 0.034 0.000 0.976 42 Q CA 1.677 57.510 55.803 0.049 0.000 0.858 42 Q CB -0.793 27.932 28.738 -0.021 0.000 0.907 42 Q HN 0.715 nan 8.270 nan 0.000 0.433 43 C N 0.331 119.707 119.300 0.128 0.000 2.472 43 C HA 0.030 4.490 4.460 -0.000 0.000 0.278 43 C C 0.763 175.804 174.990 0.085 0.000 1.447 43 C CA -0.546 58.549 59.018 0.129 0.000 1.773 43 C CB -0.769 27.129 27.740 0.263 0.000 1.793 43 C HN 0.400 nan 8.230 nan 0.000 0.544 44 Q N 0.558 120.400 119.800 0.070 0.000 2.364 44 Q HA 0.121 4.461 4.340 -0.000 0.000 0.267 44 Q C 0.485 176.509 176.000 0.039 0.000 0.999 44 Q CA 0.762 56.595 55.803 0.051 0.000 0.886 44 Q CB 0.005 28.769 28.738 0.043 0.000 1.243 44 Q HN 0.493 nan 8.270 nan 0.000 0.415 45 Q N 0.363 120.186 119.800 0.039 0.000 2.453 45 Q HA -0.269 4.071 4.340 -0.000 0.000 0.294 45 Q C -0.951 175.073 176.000 0.041 0.000 1.295 45 Q CA 1.000 56.825 55.803 0.037 0.000 0.853 45 Q CB -0.833 27.923 28.738 0.029 0.000 1.193 45 Q HN 0.403 nan 8.270 nan 0.000 0.461 46 K N -0.869 119.560 120.400 0.049 0.000 2.464 46 K HA 0.618 4.938 4.320 -0.000 0.000 0.253 46 K C 0.018 176.667 176.600 0.082 0.000 0.933 46 K CA -0.173 56.147 56.287 0.055 0.000 0.801 46 K CB 1.869 34.384 32.500 0.026 0.000 1.271 46 K HN 0.148 nan 8.250 nan 0.000 0.430 47 G N 0.502 109.374 108.800 0.120 0.000 2.504 47 G HA2 0.475 4.434 3.960 -0.000 0.000 0.288 47 G HA3 0.475 4.434 3.960 -0.000 0.000 0.288 47 G C -0.489 174.500 174.900 0.148 0.000 1.182 47 G CA -0.383 44.802 45.100 0.142 0.000 0.894 47 G HN 0.655 nan 8.290 nan 0.000 0.521 48 E N -0.874 119.390 120.200 0.108 0.000 2.373 48 E HA 0.611 4.961 4.350 -0.000 0.000 0.263 48 E C 0.652 177.215 176.600 -0.060 0.000 1.073 48 E CA -0.141 56.289 56.400 0.049 0.000 0.894 48 E CB 0.865 30.600 29.700 0.059 0.000 1.008 48 E HN 1.218 nan 8.360 nan 0.000 0.420 49 A N 0.501 123.161 122.820 -0.267 0.000 2.249 49 A HA 0.681 5.001 4.320 -0.000 0.000 0.281 49 A C 0.659 177.847 177.584 -0.660 0.000 1.127 49 A CA 0.162 51.741 52.037 -0.763 0.000 0.833 49 A CB -0.020 18.613 19.000 -0.613 0.000 1.140 49 A HN 1.373 nan 8.150 nan 0.000 0.502 50 I N -3.358 116.791 120.570 -0.702 0.000 2.566 50 I HA 0.672 4.842 4.170 -0.000 0.000 0.303 50 I C 0.159 175.968 176.117 -0.513 0.000 0.983 50 I CA -0.358 60.691 61.300 -0.417 0.000 1.235 50 I CB 1.292 39.162 38.000 -0.217 0.000 1.386 50 I HN 0.753 nan 8.210 nan 0.000 0.494 51 H N 2.950 121.950 119.070 -0.116 0.000 2.772 51 H HA 0.515 5.071 4.556 -0.000 0.000 0.222 51 H C 0.439 175.708 175.328 -0.099 0.000 1.135 51 H CA 0.370 56.356 56.048 -0.104 0.000 1.513 51 H CB 0.201 29.910 29.762 -0.090 0.000 1.377 51 H HN 0.736 nan 8.280 nan 0.000 0.524 52 G N -0.453 108.380 108.800 0.055 0.000 2.644 52 G HA2 0.472 4.432 3.960 -0.000 0.000 0.300 52 G HA3 0.472 4.432 3.960 -0.000 0.000 0.300 52 G C -0.837 174.035 174.900 -0.046 0.000 1.395 52 G CA -0.279 44.807 45.100 -0.023 0.000 0.964 52 G HN 0.531 nan 8.290 nan 0.000 0.511 53 Q N 1.725 121.477 119.800 -0.079 0.000 3.027 53 Q HA 0.428 4.767 4.340 -0.000 0.000 0.260 53 Q C 0.997 176.939 176.000 -0.097 0.000 1.379 53 Q CA -0.153 55.600 55.803 -0.083 0.000 1.038 53 Q CB 0.200 28.882 28.738 -0.094 0.000 1.578 53 Q HN 1.843 nan 8.270 nan 0.000 0.571 54 V N -1.522 118.347 119.914 -0.076 0.000 2.588 54 V HA 0.416 4.535 4.120 -0.000 0.000 0.329 54 V C 0.625 176.677 176.094 -0.070 0.000 1.688 54 V CA 1.037 63.292 62.300 -0.074 0.000 1.686 54 V CB -1.443 30.347 31.823 -0.056 0.000 1.383 54 V HN 0.771 nan 8.190 nan 0.000 0.492 55 N N 0.237 118.887 118.700 -0.083 0.000 2.008 55 N HA 0.641 5.380 4.740 -0.000 0.000 0.228 55 N C 0.794 176.248 175.510 -0.093 0.000 1.375 55 N CA 0.380 53.385 53.050 -0.076 0.000 0.856 55 N CB 0.483 38.931 38.487 -0.065 0.000 1.096 55 N HN 1.111 nan 8.380 nan 0.000 0.489 56 A N 0.432 123.179 122.820 -0.121 0.000 2.332 56 A HA 0.639 4.959 4.320 -0.000 0.000 0.258 56 A C 0.724 178.225 177.584 -0.139 0.000 1.087 56 A CA 0.596 52.545 52.037 -0.148 0.000 0.802 56 A CB -0.413 18.470 19.000 -0.196 0.000 1.042 56 A HN 0.992 nan 8.150 nan 0.000 0.489 57 E N 0.178 120.301 120.200 -0.128 0.000 2.373 57 E HA 0.367 4.717 4.350 -0.000 0.000 0.263 57 E C 0.781 177.341 176.600 -0.065 0.000 1.073 57 E CA 0.063 56.414 56.400 -0.081 0.000 0.894 57 E CB 0.290 29.952 29.700 -0.063 0.000 1.008 57 E HN 1.413 nan 8.360 nan 0.000 0.420 58 L N 1.633 122.858 121.223 0.003 0.000 2.187 58 L HA 0.056 4.396 4.340 -0.000 0.000 0.213 58 L C 2.031 179.022 176.870 0.202 0.000 1.100 58 L CA 2.803 57.702 54.840 0.099 0.000 0.765 58 L CB -0.244 41.863 42.059 0.080 0.000 0.904 58 L HN 0.675 nan 8.230 nan 0.000 0.437 59 G N -1.555 107.336 108.800 0.152 0.000 3.284 59 G HA2 0.079 4.039 3.960 -0.000 0.000 0.236 59 G HA3 0.079 4.039 3.960 -0.000 0.000 0.236 59 G C 0.210 175.301 174.900 0.318 0.000 1.158 59 G CA 0.121 45.379 45.100 0.263 0.000 0.774 59 G HN 0.327 nan 8.290 nan 0.000 0.545 60 T N 1.205 115.827 114.554 0.113 0.000 2.728 60 T HA 0.385 4.735 4.350 -0.000 0.000 0.296 60 T C -1.097 173.579 174.700 -0.039 0.000 0.940 60 T CA -0.068 62.091 62.100 0.097 0.000 1.013 60 T CB 0.753 69.593 68.868 -0.047 0.000 0.912 60 T HN 0.268 nan 8.240 nan 0.000 0.484 61 W N 1.825 123.179 121.300 0.090 0.000 2.844 61 W HA 0.530 5.190 4.660 -0.000 0.000 0.340 61 W C -0.000 176.561 176.519 0.071 0.000 1.093 61 W CA -0.864 56.527 57.345 0.077 0.000 1.212 61 W CB 1.418 30.938 29.460 0.099 0.000 1.422 61 W HN 0.437 nan 8.180 nan 0.000 0.515 62 Q N 2.514 122.492 119.800 0.296 0.000 2.365 62 Q HA 0.708 5.048 4.340 -0.000 0.000 0.269 62 Q C -1.024 175.096 176.000 0.199 0.000 1.061 62 Q CA -1.149 54.776 55.803 0.203 0.000 0.816 62 Q CB 3.212 32.054 28.738 0.173 0.000 1.325 62 Q HN 0.505 nan 8.270 nan 0.000 0.446 63 M N 1.672 121.308 119.600 0.061 0.000 2.457 63 M HA 0.485 4.965 4.480 -0.000 0.000 0.300 63 M C -1.995 174.226 176.300 -0.132 0.000 1.141 63 M CA -0.305 55.036 55.300 0.068 0.000 0.901 63 M CB 2.095 34.769 32.600 0.123 0.000 1.687 63 M HN 0.692 nan 8.290 nan 0.000 0.449 64 D N 1.547 122.012 120.400 0.107 0.000 2.665 64 D HA 0.549 5.189 4.640 -0.000 0.000 0.287 64 D C -1.991 174.485 176.300 0.294 0.000 1.266 64 D CA -0.151 53.966 54.000 0.195 0.000 0.830 64 D CB 2.267 43.131 40.800 0.107 0.000 1.356 64 D HN 0.736 nan 8.370 nan 0.000 0.437 65 C N 0.399 119.853 119.300 0.258 0.000 2.455 65 C HA 0.876 5.336 4.460 -0.000 0.000 0.320 65 C C -0.087 174.866 174.990 -0.062 0.000 1.226 65 C CA -0.361 58.680 59.018 0.038 0.000 1.569 65 C CB 1.145 28.868 27.740 -0.029 0.000 2.200 65 C HN 0.516 nan 8.230 nan 0.000 0.491 66 T N 1.015 115.455 114.554 -0.191 0.000 2.906 66 T HA 0.621 4.971 4.350 -0.000 0.000 0.295 66 T C -1.439 173.034 174.700 -0.378 0.000 1.075 66 T CA -0.349 61.653 62.100 -0.163 0.000 1.005 66 T CB 0.821 69.675 68.868 -0.024 0.000 1.136 66 T HN 0.790 nan 8.240 nan 0.000 0.498 67 H N 1.258 120.336 119.070 0.014 0.000 2.622 67 H HA 0.784 5.340 4.556 -0.000 0.000 0.363 67 H C -0.741 174.588 175.328 0.002 0.000 1.151 67 H CA -0.776 55.274 56.048 0.004 0.000 1.184 67 H CB 1.628 31.392 29.762 0.004 0.000 1.643 67 H HN 0.348 nan 8.280 nan 0.000 0.531 68 L N 1.882 123.166 121.223 0.102 0.000 2.562 68 L HA 0.219 4.559 4.340 -0.000 0.000 0.266 68 L C -0.660 176.236 176.870 0.044 0.000 0.949 68 L CA -0.482 54.391 54.840 0.055 0.000 0.879 68 L CB 1.323 43.395 42.059 0.022 0.000 1.278 68 L HN 0.934 nan 8.230 nan 0.000 0.404 69 E N 3.163 123.385 120.200 0.036 0.000 2.269 69 E HA -0.262 4.088 4.350 -0.000 0.000 0.223 69 E C 0.949 177.566 176.600 0.028 0.000 1.244 69 E CA 0.727 57.142 56.400 0.024 0.000 0.713 69 E CB -1.134 28.576 29.700 0.016 0.000 1.178 69 E HN 1.149 nan 8.360 nan 0.000 0.370 70 G N -0.326 108.498 108.800 0.041 0.000 2.166 70 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.260 70 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.260 70 G C 0.167 175.099 174.900 0.054 0.000 0.986 70 G CA 1.053 46.177 45.100 0.041 0.000 0.683 70 G HN 0.205 nan 8.290 nan 0.000 0.527 71 K N -0.296 120.137 120.400 0.056 0.000 2.156 71 K HA 0.755 5.075 4.320 -0.000 0.000 0.254 71 K C 0.402 177.023 176.600 0.036 0.000 0.950 71 K CA -0.766 55.543 56.287 0.037 0.000 0.849 71 K CB 1.135 33.642 32.500 0.011 0.000 1.100 71 K HN 0.186 nan 8.250 nan 0.000 0.434 72 I N 4.222 124.788 120.570 -0.006 0.000 2.304 72 I HA 0.319 4.488 4.170 -0.000 0.000 0.291 72 I C -0.310 175.719 176.117 -0.147 0.000 1.018 72 I CA -0.398 60.837 61.300 -0.107 0.000 1.260 72 I CB 0.620 38.573 38.000 -0.079 0.000 1.390 72 I HN 0.316 nan 8.210 nan 0.000 0.475 73 I N 7.361 127.814 120.570 -0.196 0.000 2.339 73 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 73 I C -0.129 175.872 176.117 -0.195 0.000 0.994 73 I CA -0.495 60.708 61.300 -0.162 0.000 1.191 73 I CB 1.797 39.735 38.000 -0.104 0.000 1.343 73 I HN 0.511 nan 8.210 nan 0.000 0.458 74 I N 7.302 127.713 120.570 -0.265 0.000 2.396 74 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 74 I C -0.846 175.108 176.117 -0.272 0.000 0.999 74 I CA -0.393 60.715 61.300 -0.319 0.000 1.310 74 I CB 1.178 38.830 38.000 -0.580 0.000 1.404 74 I HN 0.245 nan 8.210 nan 0.000 0.496 75 V N 6.830 126.737 119.914 -0.012 0.000 2.709 75 V HA 0.770 4.890 4.120 -0.000 0.000 0.308 75 V C -0.428 175.870 176.094 0.339 0.000 1.062 75 V CA -0.568 61.823 62.300 0.151 0.000 0.901 75 V CB 1.602 33.489 31.823 0.106 0.000 1.003 75 V HN 0.823 nan 8.190 nan 0.000 0.425 76 A N 3.988 127.082 122.820 0.458 0.000 2.374 76 A HA 0.912 5.231 4.320 -0.000 0.000 0.305 76 A C -1.146 176.727 177.584 0.482 0.000 1.053 76 A CA -0.564 51.779 52.037 0.510 0.000 0.726 76 A CB 1.836 21.171 19.000 0.557 0.000 1.229 76 A HN 0.741 nan 8.150 nan 0.000 0.431 77 V N 3.083 123.229 119.914 0.386 0.000 2.448 77 V HA 0.304 4.424 4.120 -0.000 0.000 0.295 77 V C 0.158 176.187 176.094 -0.108 0.000 1.025 77 V CA -0.611 61.779 62.300 0.151 0.000 0.859 77 V CB 1.562 33.413 31.823 0.046 0.000 0.988 77 V HN 0.958 nan 8.190 nan 0.000 0.431 78 H N 4.131 122.765 119.070 -0.726 0.000 3.089 78 H HA 0.183 4.738 4.556 -0.000 0.000 0.262 78 H C 0.793 175.766 175.328 -0.591 0.000 1.160 78 H CA -0.142 55.123 56.048 -1.305 0.000 1.482 78 H CB 1.469 30.263 29.762 -1.613 0.000 1.511 78 H HN 0.543 nan 8.280 nan 0.000 0.483 79 V N 5.311 124.789 119.914 -0.726 0.000 2.282 79 V HA -0.342 3.777 4.120 -0.000 0.000 0.249 79 V C 2.669 178.497 176.094 -0.444 0.000 1.057 79 V CA 2.199 64.239 62.300 -0.433 0.000 1.032 79 V CB -1.009 30.642 31.823 -0.285 0.000 0.645 79 V HN 0.862 nan 8.190 nan 0.000 0.447 80 A N -0.007 122.408 122.820 -0.675 0.000 2.019 80 A HA -0.153 4.166 4.320 -0.000 0.000 0.219 80 A C 2.370 179.820 177.584 -0.222 0.000 1.164 80 A CA 2.274 54.070 52.037 -0.402 0.000 0.644 80 A CB -0.355 18.423 19.000 -0.371 0.000 0.805 80 A HN 0.729 nan 8.150 nan 0.000 0.449 81 S N -3.851 111.741 115.700 -0.179 0.000 2.593 81 S HA 0.422 4.892 4.470 -0.000 0.000 0.235 81 S C 1.384 175.965 174.600 -0.032 0.000 1.059 81 S CA 1.161 59.350 58.200 -0.018 0.000 0.953 81 S CB 0.112 63.363 63.200 0.085 0.000 0.897 81 S HN 1.899 nan 8.310 nan 0.000 0.507 82 G N 1.204 109.951 108.800 -0.088 0.000 2.148 82 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 82 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 82 G C -0.125 174.729 174.900 -0.076 0.000 0.981 82 G CA 0.120 45.157 45.100 -0.104 0.000 0.670 82 G HN 0.683 nan 8.290 nan 0.000 0.528 83 F N 1.931 121.762 119.950 -0.199 0.000 2.529 83 F HA 0.574 5.100 4.527 -0.000 0.000 0.365 83 F C 0.865 176.594 175.800 -0.118 0.000 1.102 83 F CA -0.081 57.794 58.000 -0.208 0.000 1.271 83 F CB 0.357 39.151 39.000 -0.343 0.000 1.120 83 F HN 0.379 nan 8.300 nan 0.000 0.579 84 I N 2.937 123.196 120.570 -0.519 0.000 2.740 84 I HA 0.601 4.771 4.170 -0.000 0.000 0.303 84 I C -1.391 174.647 176.117 -0.131 0.000 1.044 84 I CA -0.774 60.434 61.300 -0.153 0.000 1.064 84 I CB 2.290 40.248 38.000 -0.069 0.000 1.249 84 I HN 0.422 nan 8.210 nan 0.000 0.433 85 E N 3.720 124.062 120.200 0.237 0.000 2.248 85 E HA 0.763 5.113 4.350 -0.000 0.000 0.267 85 E C -1.240 175.600 176.600 0.400 0.000 0.877 85 E CA -0.963 55.642 56.400 0.341 0.000 0.759 85 E CB 2.469 32.447 29.700 0.462 0.000 1.182 85 E HN 0.896 nan 8.360 nan 0.000 0.418 86 A N 2.528 125.533 122.820 0.308 0.000 2.572 86 A HA 0.707 5.027 4.320 -0.000 0.000 0.295 86 A C -1.145 176.502 177.584 0.105 0.000 1.072 86 A CA -0.591 51.547 52.037 0.169 0.000 0.691 86 A CB 2.255 21.302 19.000 0.080 0.000 1.291 86 A HN 0.606 nan 8.150 nan 0.000 0.404 87 E N 0.467 120.623 120.200 -0.073 0.000 2.380 87 E HA 0.488 4.837 4.350 -0.000 0.000 0.281 87 E C -1.825 174.694 176.600 -0.135 0.000 0.999 87 E CA -0.609 55.752 56.400 -0.064 0.000 0.800 87 E CB 2.100 31.784 29.700 -0.026 0.000 1.228 87 E HN 0.523 nan 8.360 nan 0.000 0.436 88 V N 4.758 124.631 119.914 -0.068 0.000 2.488 88 V HA 0.309 4.429 4.120 -0.000 0.000 0.277 88 V C 0.378 176.427 176.094 -0.075 0.000 1.046 88 V CA -0.157 62.100 62.300 -0.072 0.000 0.986 88 V CB 0.421 32.224 31.823 -0.034 0.000 0.989 88 V HN 0.457 nan 8.190 nan 0.000 0.475 89 I N 4.015 124.528 120.570 -0.095 0.000 2.493 89 I HA 0.544 4.714 4.170 -0.000 0.000 0.298 89 I C -1.527 174.563 176.117 -0.046 0.000 0.998 89 I CA -2.305 58.950 61.300 -0.074 0.000 1.137 89 I CB 1.967 39.904 38.000 -0.104 0.000 1.310 89 I HN 0.326 nan 8.210 nan 0.000 0.445 90 P HA -0.118 nan 4.420 nan 0.000 0.214 90 P C -0.090 177.200 177.300 -0.016 0.000 1.163 90 P CA 1.609 64.699 63.100 -0.017 0.000 0.883 90 P CB 0.155 31.848 31.700 -0.012 0.000 0.788 91 Q N -1.494 118.292 119.800 -0.023 0.000 2.413 91 Q HA 0.354 4.694 4.340 -0.000 0.000 0.276 91 Q C -0.259 175.716 176.000 -0.043 0.000 1.099 91 Q CA -0.529 55.261 55.803 -0.023 0.000 0.814 91 Q CB 1.305 30.031 28.738 -0.020 0.000 1.379 91 Q HN -0.043 nan 8.270 nan 0.000 0.436 92 E N 0.912 121.089 120.200 -0.038 0.000 2.705 92 E HA 0.078 4.428 4.350 -0.000 0.000 0.272 92 E C -0.686 175.852 176.600 -0.104 0.000 1.528 92 E CA -0.248 56.107 56.400 -0.075 0.000 1.750 92 E CB -0.071 29.613 29.700 -0.027 0.000 1.439 92 E HN 0.564 nan 8.360 nan 0.000 0.449 93 S N -1.766 113.883 115.700 -0.086 0.000 2.632 93 S HA 0.343 4.813 4.470 -0.000 0.000 0.271 93 S C 1.423 175.966 174.600 -0.094 0.000 1.260 93 S CA -0.433 57.721 58.200 -0.076 0.000 1.010 93 S CB 1.709 64.882 63.200 -0.045 0.000 0.965 93 S HN 0.218 nan 8.310 nan 0.000 0.534 94 G N 1.076 109.831 108.800 -0.076 0.000 2.440 94 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 94 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 94 G C 1.429 176.318 174.900 -0.019 0.000 1.154 94 G CA 0.933 46.000 45.100 -0.056 0.000 0.767 94 G HN 0.854 nan 8.290 nan 0.000 0.552 95 R N -0.463 120.029 120.500 -0.014 0.000 2.070 95 R HA -0.093 4.247 4.340 -0.000 0.000 0.233 95 R C 2.642 178.951 176.300 0.015 0.000 1.137 95 R CA 1.570 57.671 56.100 0.003 0.000 0.945 95 R CB -0.339 29.958 30.300 -0.004 0.000 0.845 95 R HN 0.194 nan 8.270 nan 0.000 0.430 96 Q N 0.092 119.892 119.800 -0.000 0.000 2.112 96 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 96 Q C 2.110 178.143 176.000 0.055 0.000 0.987 96 Q CA 2.433 58.243 55.803 0.012 0.000 0.858 96 Q CB -0.646 28.078 28.738 -0.024 0.000 0.905 96 Q HN 0.457 nan 8.270 nan 0.000 0.420 97 T N 1.147 115.719 114.554 0.031 0.000 2.674 97 T HA -0.127 4.222 4.350 -0.000 0.000 0.265 97 T C 1.850 176.661 174.700 0.185 0.000 1.039 97 T CA 1.656 63.820 62.100 0.108 0.000 1.150 97 T CB -0.410 68.453 68.868 -0.009 0.000 0.864 97 T HN 0.448 nan 8.240 nan 0.000 0.427 98 A N 1.689 124.579 122.820 0.117 0.000 1.917 98 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 98 A C 2.228 179.868 177.584 0.095 0.000 1.182 98 A CA 1.272 53.374 52.037 0.107 0.000 0.633 98 A CB -0.840 18.203 19.000 0.072 0.000 0.819 98 A HN 0.323 nan 8.150 nan 0.000 0.448 99 L N -1.860 119.418 121.223 0.092 0.000 2.017 99 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 99 L C 2.356 179.303 176.870 0.129 0.000 1.073 99 L CA 1.884 56.773 54.840 0.083 0.000 0.745 99 L CB -1.733 40.371 42.059 0.076 0.000 0.894 99 L HN 0.519 nan 8.230 nan 0.000 0.432 100 F N -0.013 119.955 119.950 0.030 0.000 2.095 100 F HA -0.245 4.281 4.527 -0.000 0.000 0.298 100 F C 2.498 178.321 175.800 0.038 0.000 1.104 100 F CA 1.324 59.349 58.000 0.043 0.000 1.232 100 F CB -0.405 38.635 39.000 0.066 0.000 0.987 100 F HN -0.037 nan 8.300 nan 0.000 0.475 101 L N -0.319 120.916 121.223 0.021 0.000 2.012 101 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 101 L C 2.479 179.274 176.870 -0.124 0.000 1.073 101 L CA 1.659 56.447 54.840 -0.087 0.000 0.748 101 L CB -0.603 41.490 42.059 0.057 0.000 0.891 101 L HN 0.255 nan 8.230 nan 0.000 0.431 102 L N -0.394 120.800 121.223 -0.047 0.000 2.079 102 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 102 L C 2.686 179.503 176.870 -0.087 0.000 1.081 102 L CA 1.396 56.212 54.840 -0.041 0.000 0.752 102 L CB -0.359 41.683 42.059 -0.028 0.000 0.896 102 L HN 0.275 nan 8.230 nan 0.000 0.433 103 K N -0.394 119.934 120.400 -0.119 0.000 2.002 103 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 103 K C 2.037 178.507 176.600 -0.217 0.000 1.048 103 K CA 1.174 57.378 56.287 -0.138 0.000 0.930 103 K CB -0.368 32.071 32.500 -0.102 0.000 0.714 103 K HN 0.063 nan 8.250 nan 0.000 0.438 104 L N 1.280 122.298 121.223 -0.341 0.000 1.990 104 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 104 L C 2.293 178.996 176.870 -0.279 0.000 1.072 104 L CA 1.966 56.588 54.840 -0.364 0.000 0.755 104 L CB -0.676 41.035 42.059 -0.581 0.000 0.889 104 L HN 0.195 nan 8.230 nan 0.000 0.432 105 A N -1.701 120.985 122.820 -0.223 0.000 2.121 105 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 105 A C 2.320 179.839 177.584 -0.109 0.000 1.154 105 A CA 1.422 53.378 52.037 -0.135 0.000 0.679 105 A CB -0.802 18.164 19.000 -0.056 0.000 0.795 105 A HN 0.606 nan 8.150 nan 0.000 0.458 106 S N -1.317 114.299 115.700 -0.140 0.000 2.562 106 S HA 0.087 4.557 4.470 -0.000 0.000 0.221 106 S C 1.615 176.075 174.600 -0.235 0.000 0.975 106 S CA 0.540 58.662 58.200 -0.131 0.000 0.918 106 S CB -0.045 63.095 63.200 -0.101 0.000 0.772 106 S HN 0.648 nan 8.310 nan 0.000 0.531 107 R N -1.168 119.098 120.500 -0.390 0.000 2.243 107 R HA 0.332 4.672 4.340 -0.000 0.000 0.193 107 R C -0.512 175.368 176.300 -0.700 0.000 0.933 107 R CA 0.101 55.767 56.100 -0.723 0.000 1.105 107 R CB 0.298 29.852 30.300 -1.243 0.000 1.169 107 R HN 0.404 nan 8.270 nan 0.000 0.599 108 W N 2.785 124.023 121.300 -0.104 0.000 2.689 108 W HA 0.426 5.086 4.660 -0.000 0.000 0.340 108 W C -2.200 174.300 176.519 -0.031 0.000 1.060 108 W CA -2.619 54.697 57.345 -0.049 0.000 1.218 108 W CB 0.706 30.172 29.460 0.010 0.000 1.410 108 W HN -0.185 nan 8.180 nan 0.000 0.528 109 P HA 0.197 nan 4.420 nan 0.000 0.271 109 P C -0.627 176.846 177.300 0.288 0.000 1.226 109 P CA 0.479 63.704 63.100 0.209 0.000 0.765 109 P CB 0.952 32.761 31.700 0.181 0.000 0.835 110 I N 2.625 123.293 120.570 0.164 0.000 2.439 110 I HA 0.176 4.346 4.170 -0.000 0.000 0.285 110 I C 0.992 177.195 176.117 0.144 0.000 1.021 110 I CA -0.416 60.996 61.300 0.187 0.000 1.091 110 I CB 2.047 40.051 38.000 0.005 0.000 1.242 110 I HN 0.206 nan 8.210 nan 0.000 0.439 111 T N 2.321 116.994 114.554 0.198 0.000 3.046 111 T HA 0.018 4.368 4.350 -0.000 0.000 0.242 111 T C -0.015 174.791 174.700 0.178 0.000 1.018 111 T CA 0.916 63.104 62.100 0.147 0.000 1.131 111 T CB 0.009 68.960 68.868 0.138 0.000 0.904 111 T HN 0.588 nan 8.240 nan 0.000 0.459 112 H N 0.123 119.257 119.070 0.107 0.000 2.782 112 H HA 0.630 5.186 4.556 -0.000 0.000 0.347 112 H C -1.609 173.788 175.328 0.115 0.000 1.038 112 H CA -0.790 55.301 56.048 0.073 0.000 1.255 112 H CB 0.878 30.663 29.762 0.039 0.000 1.623 112 H HN 0.049 nan 8.280 nan 0.000 0.525 113 L N 5.608 126.602 121.223 -0.382 0.000 2.343 113 L HA 0.371 4.711 4.340 -0.000 0.000 0.278 113 L C -1.307 175.319 176.870 -0.407 0.000 0.996 113 L CA -0.756 53.951 54.840 -0.222 0.000 0.831 113 L CB 0.866 42.854 42.059 -0.118 0.000 1.232 113 L HN 0.841 nan 8.230 nan 0.000 0.413 114 H N 2.633 121.522 119.070 -0.302 0.000 2.505 114 H HA 0.615 5.171 4.556 -0.000 0.000 0.338 114 H C -0.439 174.783 175.328 -0.177 0.000 1.057 114 H CA -0.041 55.842 56.048 -0.276 0.000 1.202 114 H CB 1.547 31.264 29.762 -0.075 0.000 1.466 114 H HN 0.683 nan 8.280 nan 0.000 0.499 115 T N 0.911 115.129 114.554 -0.560 0.000 2.838 115 T HA 0.377 4.727 4.350 -0.000 0.000 0.292 115 T C -0.223 174.328 174.700 -0.248 0.000 1.113 115 T CA -0.994 60.847 62.100 -0.431 0.000 1.008 115 T CB 1.475 69.889 68.868 -0.757 0.000 1.259 115 T HN 0.536 nan 8.240 nan 0.000 0.520 116 D N 0.203 120.562 120.400 -0.067 0.000 2.376 116 D HA 0.194 4.834 4.640 -0.000 0.000 0.268 116 D C 0.331 176.757 176.300 0.209 0.000 1.252 116 D CA -0.597 53.476 54.000 0.121 0.000 1.041 116 D CB -0.171 40.733 40.800 0.174 0.000 1.109 116 D HN 0.612 nan 8.370 nan 0.000 0.552 117 N N -1.875 116.941 118.700 0.193 0.000 2.314 117 N HA 0.241 4.981 4.740 -0.000 0.000 0.200 117 N C 0.311 175.899 175.510 0.131 0.000 1.135 117 N CA -0.075 53.055 53.050 0.132 0.000 0.835 117 N CB 0.495 39.022 38.487 0.066 0.000 0.989 117 N HN 0.535 nan 8.380 nan 0.000 0.478 118 G N 0.306 109.263 108.800 0.262 0.000 2.224 118 G HA2 0.106 4.066 3.960 -0.000 0.000 0.239 118 G HA3 0.106 4.066 3.960 -0.000 0.000 0.239 118 G C 1.195 176.133 174.900 0.064 0.000 1.240 118 G CA 0.149 45.361 45.100 0.187 0.000 0.896 118 G HN 0.265 nan 8.290 nan 0.000 0.496 119 A N 3.069 125.881 122.820 -0.014 0.000 1.940 119 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 119 A C 2.413 179.948 177.584 -0.082 0.000 1.190 119 A CA 2.201 54.207 52.037 -0.053 0.000 0.647 119 A CB -0.448 18.522 19.000 -0.049 0.000 0.821 119 A HN 0.873 nan 8.150 nan 0.000 0.457 120 N N -0.794 117.807 118.700 -0.165 0.000 2.223 120 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 120 N C 1.355 176.755 175.510 -0.185 0.000 1.016 120 N CA 1.808 54.713 53.050 -0.242 0.000 0.863 120 N CB -0.763 37.475 38.487 -0.416 0.000 0.983 120 N HN 0.437 nan 8.380 nan 0.000 0.429 121 F N 1.623 121.618 119.950 0.075 0.000 2.293 121 F HA 0.065 4.592 4.527 -0.000 0.000 0.297 121 F C 2.514 178.419 175.800 0.175 0.000 1.089 121 F CA 1.375 59.474 58.000 0.165 0.000 1.377 121 F CB -0.951 38.184 39.000 0.225 0.000 1.051 121 F HN 0.179 nan 8.300 nan 0.000 0.511 122 T N -2.414 112.184 114.554 0.073 0.000 3.129 122 T HA 0.080 4.430 4.350 -0.000 0.000 0.251 122 T C 1.008 175.650 174.700 -0.097 0.000 1.117 122 T CA 0.242 62.169 62.100 -0.288 0.000 1.034 122 T CB -0.914 67.644 68.868 -0.517 0.000 0.968 122 T HN 0.160 nan 8.240 nan 0.000 0.526 123 S N 0.723 116.420 115.700 -0.004 0.000 2.587 123 S HA 0.077 4.547 4.470 -0.000 0.000 0.260 123 S C 1.316 175.936 174.600 0.033 0.000 1.353 123 S CA -0.250 57.949 58.200 -0.001 0.000 0.995 123 S CB 0.981 64.178 63.200 -0.004 0.000 0.912 123 S HN 0.274 nan 8.310 nan 0.000 0.568 124 Q N 0.734 120.546 119.800 0.019 0.000 2.083 124 Q HA -0.045 4.295 4.340 -0.000 0.000 0.198 124 Q C 1.835 177.867 176.000 0.053 0.000 0.969 124 Q CA 2.127 57.948 55.803 0.030 0.000 0.838 124 Q CB -0.612 28.130 28.738 0.007 0.000 0.900 124 Q HN 0.890 nan 8.270 nan 0.000 0.436 125 E N -0.764 119.462 120.200 0.043 0.000 2.097 125 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 125 E C 1.945 178.599 176.600 0.089 0.000 1.000 125 E CA 1.612 58.043 56.400 0.052 0.000 0.804 125 E CB -0.281 29.439 29.700 0.032 0.000 0.740 125 E HN 0.190 nan 8.360 nan 0.000 0.454 126 V N 0.979 120.959 119.914 0.110 0.000 2.307 126 V HA -0.244 3.875 4.120 -0.000 0.000 0.245 126 V C 2.047 178.253 176.094 0.187 0.000 1.045 126 V CA 1.673 64.069 62.300 0.160 0.000 1.024 126 V CB -0.388 31.559 31.823 0.207 0.000 0.651 126 V HN 0.207 nan 8.190 nan 0.000 0.449 127 K N -0.810 119.701 120.400 0.186 0.000 2.074 127 K HA -0.215 4.104 4.320 -0.000 0.000 0.209 127 K C 2.236 178.975 176.600 0.233 0.000 1.048 127 K CA 1.519 57.929 56.287 0.204 0.000 0.926 127 K CB -0.272 32.325 32.500 0.161 0.000 0.713 127 K HN 0.276 nan 8.250 nan 0.000 0.444 128 M N 0.458 120.177 119.600 0.199 0.000 2.065 128 M HA -0.150 4.330 4.480 -0.000 0.000 0.259 128 M C 2.363 178.884 176.300 0.368 0.000 1.069 128 M CA 1.403 56.858 55.300 0.259 0.000 1.110 128 M CB -0.938 31.754 32.600 0.153 0.000 1.328 128 M HN -0.062 nan 8.290 nan 0.000 0.405 129 V N 0.515 120.579 119.914 0.251 0.000 2.287 129 V HA -0.281 3.838 4.120 -0.000 0.000 0.248 129 V C 2.689 178.945 176.094 0.269 0.000 1.053 129 V CA 1.949 64.395 62.300 0.243 0.000 1.027 129 V CB -1.452 30.461 31.823 0.150 0.000 0.646 129 V HN 0.519 nan 8.190 nan 0.000 0.447 130 A N -0.814 122.142 122.820 0.227 0.000 1.883 130 A HA -0.317 4.003 4.320 -0.000 0.000 0.217 130 A C 1.971 179.674 177.584 0.198 0.000 1.186 130 A CA 2.288 54.432 52.037 0.179 0.000 0.624 130 A CB -1.019 18.078 19.000 0.163 0.000 0.822 130 A HN 0.777 nan 8.150 nan 0.000 0.444 131 W N -0.971 120.402 121.300 0.122 0.000 2.355 131 W HA -0.176 4.484 4.660 -0.000 0.000 0.309 131 W C 2.030 178.626 176.519 0.128 0.000 1.206 131 W CA 1.809 59.219 57.345 0.109 0.000 1.284 131 W CB -0.612 28.916 29.460 0.113 0.000 1.145 131 W HN 0.465 nan 8.180 nan 0.000 0.502 132 W N 0.700 121.936 121.300 -0.107 0.000 2.355 132 W HA -0.160 4.500 4.660 -0.000 0.000 0.309 132 W C 1.996 178.294 176.519 -0.369 0.000 1.206 132 W CA 2.399 59.494 57.345 -0.416 0.000 1.284 132 W CB -0.654 28.793 29.460 -0.021 0.000 1.145 132 W HN -0.160 nan 8.180 nan 0.000 0.502 133 I N 0.709 121.250 120.570 -0.049 0.000 2.761 133 I HA 0.129 4.299 4.170 -0.000 0.000 0.261 133 I C 1.584 177.553 176.117 -0.247 0.000 1.198 133 I CA 1.478 62.672 61.300 -0.178 0.000 1.482 133 I CB -0.721 37.301 38.000 0.038 0.000 1.100 133 I HN 0.198 nan 8.210 nan 0.000 0.445 134 G N 1.721 110.384 108.800 -0.228 0.000 2.452 134 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.275 134 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.275 134 G C -0.152 174.707 174.900 -0.069 0.000 1.131 134 G CA -0.348 44.639 45.100 -0.189 0.000 1.031 134 G HN 0.260 nan 8.290 nan 0.000 0.511 135 I N -0.041 120.520 120.570 -0.015 0.000 2.433 135 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 135 I C 0.549 176.677 176.117 0.019 0.000 1.001 135 I CA -0.882 60.425 61.300 0.013 0.000 1.119 135 I CB 1.946 39.955 38.000 0.015 0.000 1.289 135 I HN 0.307 nan 8.210 nan 0.000 0.438 136 E N 6.585 126.799 120.200 0.023 0.000 2.257 136 E HA 0.132 4.481 4.350 -0.000 0.000 0.278 136 E C -0.845 175.669 176.600 -0.144 0.000 1.049 136 E CA -0.335 56.070 56.400 0.009 0.000 0.876 136 E CB 0.738 30.502 29.700 0.106 0.000 1.035 136 E HN 0.502 nan 8.360 nan 0.000 0.419 137 Q N 2.164 121.859 119.800 -0.175 0.000 2.235 137 Q HA 0.361 4.701 4.340 -0.000 0.000 0.250 137 Q C -1.011 174.662 176.000 -0.545 0.000 0.909 137 Q CA -0.467 55.081 55.803 -0.425 0.000 0.910 137 Q CB 2.005 30.509 28.738 -0.391 0.000 1.223 137 Q HN 0.366 nan 8.270 nan 0.000 0.432 138 S N 1.733 116.981 115.700 -0.753 0.000 2.571 138 S HA 0.594 5.064 4.470 -0.000 0.000 0.284 138 S C -1.409 172.582 174.600 -1.015 0.000 1.128 138 S CA -0.631 57.249 58.200 -0.535 0.000 0.970 138 S CB 0.636 63.932 63.200 0.161 0.000 1.039 138 S HN 0.360 nan 8.310 nan 0.000 0.485 139 F N 1.867 121.640 119.950 -0.295 0.000 2.467 139 F HA 0.668 5.195 4.527 -0.000 0.000 0.336 139 F C 1.177 176.787 175.800 -0.317 0.000 1.123 139 F CA -0.046 57.743 58.000 -0.353 0.000 0.964 139 F CB 1.137 40.057 39.000 -0.133 0.000 1.136 139 F HN 0.894 nan 8.300 nan 0.000 0.447 140 G N 1.236 109.910 108.800 -0.209 0.000 2.582 140 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.288 140 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.288 140 G C -0.308 174.542 174.900 -0.084 0.000 1.247 140 G CA -0.385 44.719 45.100 0.007 0.000 0.972 140 G HN 1.139 nan 8.290 nan 0.000 0.557 141 V N 0.155 120.165 119.914 0.161 0.000 2.872 141 V HA 0.530 4.650 4.120 -0.000 0.000 0.307 141 V C -1.056 175.078 176.094 0.067 0.000 1.072 141 V CA -0.508 61.888 62.300 0.160 0.000 1.148 141 V CB 0.616 32.552 31.823 0.187 0.000 0.954 141 V HN 0.923 nan 8.190 nan 0.000 0.490 142 P HA 0.488 nan 4.420 nan 0.000 0.290 142 P C -1.552 175.714 177.300 -0.056 0.000 1.275 142 P CA -0.506 62.638 63.100 0.072 0.000 0.841 142 P CB 0.846 32.578 31.700 0.053 0.000 1.042 143 Y N 0.080 120.370 120.300 -0.017 0.000 2.352 143 Y HA 0.246 4.796 4.550 -0.000 0.000 0.326 143 Y C 1.398 177.214 175.900 -0.140 0.000 1.166 143 Y CA -0.452 57.543 58.100 -0.176 0.000 1.182 143 Y CB 0.515 38.910 38.460 -0.107 0.000 1.216 143 Y HN 0.280 nan 8.280 nan 0.000 0.474 144 N N 3.057 121.727 118.700 -0.050 0.000 2.329 144 N HA 0.030 4.770 4.740 -0.000 0.000 0.237 144 N C -2.533 172.971 175.510 -0.010 0.000 1.258 144 N CA -0.871 52.147 53.050 -0.055 0.000 0.866 144 N CB 0.057 38.476 38.487 -0.114 0.000 1.102 144 N HN 0.303 nan 8.380 nan 0.000 0.440 145 P HA 0.124 nan 4.420 nan 0.000 0.272 145 P C 0.128 177.409 177.300 -0.032 0.000 1.223 145 P CA 0.498 63.587 63.100 -0.019 0.000 0.784 145 P CB 0.149 31.836 31.700 -0.022 0.000 0.923 146 Q N -0.093 119.686 119.800 -0.034 0.000 2.450 146 Q HA -0.253 4.087 4.340 -0.000 0.000 0.255 146 Q C 0.633 176.603 176.000 -0.050 0.000 1.003 146 Q CA 1.929 57.706 55.803 -0.042 0.000 1.097 146 Q CB -3.341 25.373 28.738 -0.040 0.000 1.544 146 Q HN 0.715 nan 8.270 nan 0.000 0.531 147 S N -2.818 112.854 115.700 -0.047 0.000 2.820 147 S HA 0.345 4.815 4.470 -0.000 0.000 0.265 147 S C 0.361 174.937 174.600 -0.041 0.000 1.043 147 S CA 0.702 58.876 58.200 -0.044 0.000 1.245 147 S CB 0.402 63.574 63.200 -0.047 0.000 1.187 147 S HN 1.367 nan 8.310 nan 0.000 0.673 148 Q N 2.053 121.794 119.800 -0.099 0.000 2.289 148 Q HA 0.488 4.827 4.340 -0.000 0.000 0.273 148 Q C 1.059 176.875 176.000 -0.307 0.000 1.029 148 Q CA 1.496 57.100 55.803 -0.333 0.000 0.896 148 Q CB -0.033 28.528 28.738 -0.296 0.000 1.182 148 Q HN 0.979 nan 8.270 nan 0.000 0.385 149 G N 2.642 111.203 108.800 -0.399 0.000 2.176 149 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 149 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 149 G C 0.451 175.301 174.900 -0.083 0.000 1.024 149 G CA 0.195 45.167 45.100 -0.212 0.000 0.755 149 G HN 0.586 nan 8.290 nan 0.000 0.507 150 V N -0.041 119.844 119.914 -0.047 0.000 2.307 150 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 150 V C 2.952 179.062 176.094 0.027 0.000 1.045 150 V CA 2.304 64.599 62.300 -0.009 0.000 1.024 150 V CB -0.662 31.149 31.823 -0.019 0.000 0.651 150 V HN 0.473 nan 8.190 nan 0.000 0.449 151 V N 0.010 119.952 119.914 0.046 0.000 2.255 151 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 151 V C 2.416 178.549 176.094 0.064 0.000 1.051 151 V CA 2.237 64.579 62.300 0.071 0.000 1.018 151 V CB -1.072 30.802 31.823 0.086 0.000 0.641 151 V HN 0.491 nan 8.190 nan 0.000 0.445 152 E N 1.005 121.231 120.200 0.042 0.000 2.070 152 E HA -0.217 4.132 4.350 -0.000 0.000 0.197 152 E C 2.287 178.909 176.600 0.036 0.000 1.004 152 E CA 1.814 58.235 56.400 0.034 0.000 0.805 152 E CB -0.762 28.940 29.700 0.003 0.000 0.744 152 E HN 0.615 nan 8.360 nan 0.000 0.451 153 A N 0.642 123.483 122.820 0.035 0.000 1.883 153 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 153 A C 2.129 179.812 177.584 0.165 0.000 1.186 153 A CA 1.791 53.866 52.037 0.064 0.000 0.624 153 A CB -0.420 18.642 19.000 0.103 0.000 0.822 153 A HN 0.142 nan 8.150 nan 0.000 0.444 154 M N -0.024 119.683 119.600 0.178 0.000 2.159 154 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 154 M C 1.720 178.090 176.300 0.115 0.000 1.063 154 M CA 1.230 56.638 55.300 0.180 0.000 1.110 154 M CB -1.623 31.035 32.600 0.097 0.000 1.374 154 M HN 0.420 nan 8.290 nan 0.000 0.411 155 N N 0.202 118.953 118.700 0.085 0.000 2.037 155 N HA -0.233 4.506 4.740 -0.000 0.000 0.196 155 N C 1.606 177.140 175.510 0.040 0.000 1.034 155 N CA 1.886 54.971 53.050 0.058 0.000 0.861 155 N CB -0.873 37.650 38.487 0.060 0.000 1.039 155 N HN 0.545 nan 8.380 nan 0.000 0.427 156 H N 0.431 119.458 119.070 -0.072 0.000 2.267 156 H HA -0.077 4.479 4.556 -0.000 0.000 0.297 156 H C 1.931 177.168 175.328 -0.151 0.000 1.080 156 H CA 1.991 57.949 56.048 -0.150 0.000 1.278 156 H CB -0.319 29.283 29.762 -0.266 0.000 1.365 156 H HN 0.349 nan 8.280 nan 0.000 0.489 157 H N -0.529 118.475 119.070 -0.109 0.000 2.387 157 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 157 H C 2.411 177.648 175.328 -0.151 0.000 1.099 157 H CA 1.377 57.325 56.048 -0.167 0.000 1.315 157 H CB -0.406 29.326 29.762 -0.050 0.000 1.380 157 H HN 0.370 nan 8.280 nan 0.000 0.513 158 L N 1.516 122.750 121.223 0.018 0.000 2.046 158 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 158 L C 2.159 179.000 176.870 -0.048 0.000 1.077 158 L CA 1.674 56.509 54.840 -0.008 0.000 0.747 158 L CB -0.344 41.721 42.059 0.009 0.000 0.896 158 L HN -0.039 nan 8.230 nan 0.000 0.432 159 K N -0.659 119.691 120.400 -0.082 0.000 2.057 159 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 159 K C 1.961 178.485 176.600 -0.126 0.000 1.049 159 K CA 1.345 57.577 56.287 -0.091 0.000 0.931 159 K CB -0.224 32.224 32.500 -0.086 0.000 0.714 159 K HN 0.315 nan 8.250 nan 0.000 0.440 160 N N 0.926 119.500 118.700 -0.210 0.000 2.104 160 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 160 N C 1.807 177.247 175.510 -0.116 0.000 1.024 160 N CA 1.247 54.185 53.050 -0.187 0.000 0.853 160 N CB -0.189 38.152 38.487 -0.244 0.000 1.008 160 N HN 0.138 nan 8.380 nan 0.000 0.424 161 Q N 0.845 120.594 119.800 -0.085 0.000 2.046 161 Q HA 0.085 4.425 4.340 -0.000 0.000 0.200 161 Q C 2.005 177.967 176.000 -0.063 0.000 0.975 161 Q CA 1.157 56.922 55.803 -0.064 0.000 0.836 161 Q CB -0.415 28.308 28.738 -0.025 0.000 0.896 161 Q HN 0.427 nan 8.270 nan 0.000 0.428 162 I N -0.076 120.467 120.570 -0.046 0.000 2.264 162 I HA -0.300 3.869 4.170 -0.000 0.000 0.248 162 I C 2.414 178.502 176.117 -0.049 0.000 1.111 162 I CA 1.406 62.687 61.300 -0.031 0.000 1.382 162 I CB -0.515 37.471 38.000 -0.022 0.000 1.060 162 I HN 0.247 nan 8.210 nan 0.000 0.418 163 S N 0.854 116.513 115.700 -0.069 0.000 2.356 163 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 163 S C 2.173 176.709 174.600 -0.106 0.000 1.032 163 S CA 1.249 59.406 58.200 -0.072 0.000 1.005 163 S CB -0.157 62.999 63.200 -0.073 0.000 0.867 163 S HN 0.338 nan 8.310 nan 0.000 0.449 164 R N 0.762 121.155 120.500 -0.179 0.000 2.127 164 R HA -0.008 4.332 4.340 -0.000 0.000 0.238 164 R C 1.985 178.093 176.300 -0.320 0.000 1.134 164 R CA 1.677 57.557 56.100 -0.368 0.000 0.975 164 R CB -0.468 29.464 30.300 -0.612 0.000 0.865 164 R HN 0.705 nan 8.270 nan 0.000 0.447 165 I N -2.418 118.067 120.570 -0.142 0.000 3.936 165 I HA 0.236 4.405 4.170 -0.000 0.000 0.330 165 I C 1.521 177.639 176.117 0.002 0.000 1.509 165 I CA -0.363 60.929 61.300 -0.013 0.000 1.126 165 I CB 0.419 38.447 38.000 0.047 0.000 1.115 165 I HN -0.192 nan 8.210 nan 0.000 0.424 166 R N 3.486 123.975 120.500 -0.019 0.000 2.112 166 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 166 R C 1.511 177.814 176.300 0.005 0.000 1.137 166 R CA 2.540 58.636 56.100 -0.008 0.000 0.944 166 R CB -0.553 29.739 30.300 -0.014 0.000 0.857 166 R HN 0.811 nan 8.270 nan 0.000 0.435 167 E N 0.025 120.231 120.200 0.009 0.000 2.320 167 E HA -0.000 4.350 4.350 -0.000 0.000 0.189 167 E C 0.804 177.412 176.600 0.013 0.000 1.100 167 E CA -0.003 56.404 56.400 0.011 0.000 1.009 167 E CB 0.076 29.784 29.700 0.012 0.000 1.145 167 E HN 0.378 nan 8.360 nan 0.000 0.454 168 Q N 0.271 120.081 119.800 0.016 0.000 2.384 168 Q HA 0.261 4.601 4.340 -0.000 0.000 0.207 168 Q C 0.186 176.193 176.000 0.010 0.000 0.904 168 Q CA 0.420 56.231 55.803 0.013 0.000 0.933 168 Q CB 1.017 29.765 28.738 0.017 0.000 1.077 168 Q HN 0.402 nan 8.270 nan 0.000 0.522 169 A N -0.262 122.565 122.820 0.012 0.000 2.606 169 A HA 0.434 4.754 4.320 -0.000 0.000 0.293 169 A C -0.477 177.113 177.584 0.010 0.000 1.082 169 A CA -0.732 51.311 52.037 0.011 0.000 0.685 169 A CB 1.123 20.133 19.000 0.016 0.000 1.284 169 A HN -0.071 nan 8.150 nan 0.000 0.408 170 N N 0.331 119.036 118.700 0.008 0.000 2.178 170 N HA 0.008 4.748 4.740 -0.000 0.000 0.189 170 N C 1.077 176.591 175.510 0.008 0.000 1.048 170 N CA 1.944 54.998 53.050 0.007 0.000 0.855 170 N CB -0.595 37.895 38.487 0.006 0.000 1.028 170 N HN 0.921 nan 8.380 nan 0.000 0.441 171 T N -0.384 114.175 114.554 0.008 0.000 2.926 171 T HA 0.209 4.559 4.350 -0.000 0.000 0.307 171 T C 1.713 176.419 174.700 0.010 0.000 1.059 171 T CA -0.281 61.824 62.100 0.008 0.000 1.122 171 T CB 0.709 69.582 68.868 0.009 0.000 0.972 171 T HN 0.051 nan 8.240 nan 0.000 0.545 172 I N 0.994 121.569 120.570 0.008 0.000 2.439 172 I HA -0.087 4.083 4.170 -0.000 0.000 0.251 172 I C 2.503 178.625 176.117 0.009 0.000 1.139 172 I CA 0.930 62.234 61.300 0.007 0.000 1.438 172 I CB -0.337 37.666 38.000 0.004 0.000 1.085 172 I HN 0.734 nan 8.210 nan 0.000 0.427 173 E N 0.557 120.762 120.200 0.008 0.000 2.086 173 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 173 E C 2.089 178.702 176.600 0.021 0.000 1.012 173 E CA 2.187 58.593 56.400 0.011 0.000 0.812 173 E CB -0.370 29.337 29.700 0.011 0.000 0.743 173 E HN 0.361 nan 8.360 nan 0.000 0.453 174 T N 0.131 114.697 114.554 0.020 0.000 2.809 174 T HA -0.053 4.297 4.350 -0.000 0.000 0.260 174 T C 1.797 176.517 174.700 0.033 0.000 1.039 174 T CA 0.663 62.779 62.100 0.026 0.000 1.141 174 T CB -0.214 68.667 68.868 0.020 0.000 0.869 174 T HN 0.014 nan 8.240 nan 0.000 0.437 175 I N 1.361 121.947 120.570 0.027 0.000 2.286 175 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 175 I C 2.269 178.409 176.117 0.039 0.000 1.115 175 I CA 0.846 62.165 61.300 0.031 0.000 1.392 175 I CB -0.461 37.551 38.000 0.020 0.000 1.065 175 I HN 0.028 nan 8.210 nan 0.000 0.418 176 V N 0.530 120.464 119.914 0.032 0.000 2.233 176 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 176 V C 2.499 178.630 176.094 0.061 0.000 1.050 176 V CA 2.197 64.518 62.300 0.035 0.000 1.010 176 V CB -0.732 31.104 31.823 0.022 0.000 0.637 176 V HN 0.375 nan 8.190 nan 0.000 0.444 177 L N -1.251 120.013 121.223 0.069 0.000 2.079 177 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 177 L C 2.522 179.464 176.870 0.120 0.000 1.081 177 L CA 1.785 56.683 54.840 0.095 0.000 0.752 177 L CB -0.552 41.556 42.059 0.083 0.000 0.896 177 L HN 0.344 nan 8.230 nan 0.000 0.433 178 M N -0.624 119.039 119.600 0.106 0.000 2.099 178 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 178 M C 2.584 178.994 176.300 0.182 0.000 1.067 178 M CA 1.851 57.237 55.300 0.143 0.000 1.124 178 M CB -0.468 32.198 32.600 0.110 0.000 1.353 178 M HN 0.304 nan 8.290 nan 0.000 0.410 179 A N -0.107 122.784 122.820 0.119 0.000 1.908 179 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 179 A C 2.243 179.880 177.584 0.089 0.000 1.181 179 A CA 1.772 53.864 52.037 0.093 0.000 0.627 179 A CB -1.113 17.915 19.000 0.045 0.000 0.818 179 A HN 0.299 nan 8.150 nan 0.000 0.445 180 V N -0.349 119.619 119.914 0.090 0.000 2.287 180 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 180 V C 2.480 178.633 176.094 0.099 0.000 1.053 180 V CA 2.625 64.961 62.300 0.060 0.000 1.027 180 V CB -1.047 30.821 31.823 0.075 0.000 0.646 180 V HN 0.878 nan 8.190 nan 0.000 0.447 181 H N -0.445 118.690 119.070 0.109 0.000 2.319 181 H HA -0.228 4.328 4.556 -0.000 0.000 0.297 181 H C 2.264 177.700 175.328 0.181 0.000 1.097 181 H CA 2.561 58.720 56.048 0.184 0.000 1.285 181 H CB -0.569 29.263 29.762 0.116 0.000 1.368 181 H HN 0.452 nan 8.280 nan 0.000 0.495 182 C N 0.344 119.693 119.300 0.082 0.000 2.413 182 C HA -0.160 4.300 4.460 -0.000 0.000 0.276 182 C C 2.887 177.855 174.990 -0.038 0.000 1.236 182 C CA 1.330 60.360 59.018 0.020 0.000 1.735 182 C CB -0.988 26.835 27.740 0.139 0.000 2.031 182 C HN 0.651 nan 8.230 nan 0.000 0.474 183 M N 0.771 120.347 119.600 -0.041 0.000 2.296 183 M HA -0.082 4.398 4.480 -0.000 0.000 0.265 183 M C 1.478 177.674 176.300 -0.173 0.000 1.064 183 M CA 1.293 56.535 55.300 -0.097 0.000 1.109 183 M CB -0.521 32.019 32.600 -0.101 0.000 1.396 183 M HN 0.465 nan 8.290 nan 0.000 0.430 184 N N -0.640 117.930 118.700 -0.216 0.000 2.409 184 N HA 0.076 4.816 4.740 -0.000 0.000 0.174 184 N C 0.927 176.116 175.510 -0.534 0.000 1.037 184 N CA 1.003 53.813 53.050 -0.400 0.000 0.898 184 N CB 0.274 38.441 38.487 -0.534 0.000 1.010 184 N HN 0.271 nan 8.380 nan 0.000 0.445 185 F N -0.021 119.787 119.950 -0.236 0.000 2.789 185 F HA 0.322 4.848 4.527 -0.000 0.000 0.320 185 F C 1.335 176.999 175.800 -0.227 0.000 1.079 185 F CA 0.033 57.881 58.000 -0.254 0.000 1.205 185 F CB 0.753 39.488 39.000 -0.442 0.000 1.046 185 F HN -0.237 nan 8.300 nan 0.000 0.586 186 K N 1.055 121.422 120.400 -0.055 0.000 2.374 186 K HA 0.261 4.581 4.320 -0.000 0.000 0.202 186 K C 0.118 176.740 176.600 0.037 0.000 1.040 186 K CA 0.084 56.357 56.287 -0.022 0.000 1.085 186 K CB 0.573 33.053 32.500 -0.033 0.000 0.873 186 K HN 0.304 nan 8.250 nan 0.000 0.539 187 R N 0.350 120.860 120.500 0.017 0.000 2.750 187 R HA 0.584 4.924 4.340 -0.000 0.000 0.281 187 R C -0.782 175.553 176.300 0.059 0.000 0.972 187 R CA -0.924 55.209 56.100 0.056 0.000 0.912 187 R CB 2.018 32.347 30.300 0.048 0.000 1.187 187 R HN -0.106 nan 8.270 nan 0.000 0.464 188 R N 1.266 121.807 120.500 0.068 0.000 2.651 188 R HA 0.739 5.078 4.340 -0.000 0.000 0.278 188 R C -1.139 175.104 176.300 -0.095 0.000 1.010 188 R CA -0.162 55.928 56.100 -0.017 0.000 0.896 188 R CB 2.250 32.498 30.300 -0.086 0.000 1.211 188 R HN 0.961 nan 8.270 nan 0.000 0.456 189 G N 0.685 109.278 108.800 -0.346 0.000 2.399 189 G HA2 0.453 4.413 3.960 -0.000 0.000 0.256 189 G HA3 0.453 4.413 3.960 -0.000 0.000 0.256 189 G C 0.017 174.485 174.900 -0.719 0.000 1.236 189 G CA -0.068 44.704 45.100 -0.546 0.000 0.914 189 G HN 1.348 nan 8.290 nan 0.000 0.482 190 G N -0.486 107.907 108.800 -0.678 0.000 2.569 190 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.259 190 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.259 190 G C 1.512 176.294 174.900 -0.197 0.000 1.263 190 G CA 1.322 46.208 45.100 -0.357 0.000 0.928 190 G HN 2.107 nan 8.290 nan 0.000 0.572 191 I N -1.522 118.971 120.570 -0.128 0.000 2.068 191 I HA -0.015 4.154 4.170 -0.000 0.000 0.238 191 I C 2.196 178.263 176.117 -0.083 0.000 1.046 191 I CA 2.783 64.031 61.300 -0.086 0.000 1.306 191 I CB -0.848 37.112 38.000 -0.066 0.000 1.023 191 I HN 0.980 nan 8.210 nan 0.000 0.399 192 G N -0.499 108.246 108.800 -0.091 0.000 3.393 192 G HA2 0.139 4.099 3.960 -0.000 0.000 0.255 192 G HA3 0.139 4.099 3.960 -0.000 0.000 0.255 192 G C -0.089 174.756 174.900 -0.092 0.000 1.097 192 G CA 0.249 45.303 45.100 -0.075 0.000 0.780 192 G HN 0.551 nan 8.290 nan 0.000 0.540 193 D N 0.212 120.534 120.400 -0.129 0.000 2.697 193 D HA -0.150 4.490 4.640 -0.000 0.000 0.238 193 D C 0.724 176.920 176.300 -0.173 0.000 1.152 193 D CA 0.984 54.893 54.000 -0.152 0.000 0.666 193 D CB -1.048 39.695 40.800 -0.096 0.000 1.037 193 D HN 0.630 nan 8.370 nan 0.000 0.423 194 M N -2.546 116.950 119.600 -0.174 0.000 2.777 194 M HA 0.590 5.070 4.480 -0.000 0.000 0.307 194 M C 0.556 176.780 176.300 -0.127 0.000 1.228 194 M CA -0.977 54.228 55.300 -0.159 0.000 0.871 194 M CB 1.645 34.173 32.600 -0.119 0.000 1.721 194 M HN -0.024 nan 8.290 nan 0.000 0.487 195 T N -2.547 111.938 114.554 -0.116 0.000 2.904 195 T HA 0.346 4.696 4.350 -0.000 0.000 0.290 195 T C -2.248 172.403 174.700 -0.081 0.000 1.018 195 T CA -1.467 60.578 62.100 -0.091 0.000 1.075 195 T CB 0.622 69.408 68.868 -0.137 0.000 0.986 195 T HN 0.445 nan 8.240 nan 0.000 0.523 196 P HA -0.162 nan 4.420 nan 0.000 0.217 196 P C 1.900 179.203 177.300 0.004 0.000 1.151 196 P CA 1.121 64.209 63.100 -0.020 0.000 0.849 196 P CB -0.054 31.608 31.700 -0.064 0.000 0.787 197 S N -0.604 115.029 115.700 -0.112 0.000 2.343 197 S HA -0.225 4.245 4.470 -0.000 0.000 0.219 197 S C 1.860 176.359 174.600 -0.168 0.000 1.033 197 S CA 1.542 59.637 58.200 -0.175 0.000 1.014 197 S CB -0.855 61.949 63.200 -0.661 0.000 0.915 197 S HN 0.158 nan 8.310 nan 0.000 0.435 198 E N 0.458 120.574 120.200 -0.140 0.000 2.086 198 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 198 E C 2.473 179.017 176.600 -0.093 0.000 1.012 198 E CA 1.299 57.645 56.400 -0.088 0.000 0.812 198 E CB -0.224 29.428 29.700 -0.080 0.000 0.743 198 E HN 0.417 nan 8.360 nan 0.000 0.453 199 R N 0.413 120.855 120.500 -0.095 0.000 2.073 199 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 199 R C 2.501 178.727 176.300 -0.123 0.000 1.134 199 R CA 1.175 57.224 56.100 -0.086 0.000 0.952 199 R CB -0.292 29.974 30.300 -0.057 0.000 0.850 199 R HN 0.132 nan 8.270 nan 0.000 0.433 200 L N 0.900 121.998 121.223 -0.208 0.000 1.994 200 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 200 L C 1.981 178.667 176.870 -0.307 0.000 1.071 200 L CA 1.669 56.274 54.840 -0.392 0.000 0.745 200 L CB -0.517 41.063 42.059 -0.798 0.000 0.892 200 L HN 0.139 nan 8.230 nan 0.000 0.431 201 I N 0.322 120.757 120.570 -0.224 0.000 2.163 201 I HA -0.331 3.838 4.170 -0.000 0.000 0.243 201 I C 2.376 178.457 176.117 -0.061 0.000 1.085 201 I CA 1.888 63.134 61.300 -0.090 0.000 1.347 201 I CB -0.696 37.288 38.000 -0.027 0.000 1.044 201 I HN 0.509 nan 8.210 nan 0.000 0.408 202 N N 0.229 118.889 118.700 -0.067 0.000 2.120 202 N HA -0.202 4.537 4.740 -0.000 0.000 0.188 202 N C 1.892 177.376 175.510 -0.043 0.000 1.024 202 N CA 1.641 54.664 53.050 -0.045 0.000 0.852 202 N CB -0.119 38.341 38.487 -0.046 0.000 1.003 202 N HN 0.243 nan 8.380 nan 0.000 0.424 203 M N -0.301 119.263 119.600 -0.060 0.000 2.159 203 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 203 M C 1.882 178.164 176.300 -0.031 0.000 1.063 203 M CA 1.174 56.449 55.300 -0.042 0.000 1.110 203 M CB -0.262 32.317 32.600 -0.035 0.000 1.374 203 M HN 0.246 nan 8.290 nan 0.000 0.411 204 I N -0.174 120.369 120.570 -0.044 0.000 2.315 204 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 204 I C 2.046 178.164 176.117 0.002 0.000 1.117 204 I CA 1.356 62.651 61.300 -0.009 0.000 1.404 204 I CB -0.533 37.475 38.000 0.013 0.000 1.071 204 I HN 0.348 nan 8.210 nan 0.000 0.419 205 T N -1.416 113.135 114.554 -0.005 0.000 3.023 205 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 205 T C 1.507 176.204 174.700 -0.005 0.000 1.093 205 T CA 0.917 63.016 62.100 -0.002 0.000 1.129 205 T CB -0.393 68.474 68.868 -0.002 0.000 0.899 205 T HN 0.221 nan 8.240 nan 0.000 0.491 206 T N 2.102 116.650 114.554 -0.009 0.000 3.439 206 T HA 0.182 4.532 4.350 -0.000 0.000 0.251 206 T C 0.335 175.031 174.700 -0.007 0.000 1.108 206 T CA 0.350 62.444 62.100 -0.010 0.000 0.982 206 T CB -0.141 68.718 68.868 -0.015 0.000 1.024 206 T HN 0.282 nan 8.240 nan 0.000 0.573 207 E N 0.000 120.198 120.200 -0.003 0.000 2.725 207 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 207 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.703 29.700 0.004 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440