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 1lb3_1_A DATA FIRST_RESID 6 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LHLRASYTYL SLGFFFDRDD VALEGVGHFF DATA SEQUENCE RELAEEKREG AERLLEFQND RGGRALFQDV QKPSQDEWGK TQEAMEAALA DATA SEQUENCE MEKNLNQALL DLHALGSARA DPHLCDFLES HYLDKEVKLI KKMGNHLTNL DATA SEQUENCE RRVAXXXXXX XXXXXXSLGE YLFERLTLK 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.585 174.600 -0.026 0.000 1.055 6 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 6 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 7 Q N 3.976 123.757 119.800 -0.031 0.000 2.291 7 Q HA -0.056 4.284 4.340 -0.002 0.000 0.206 7 Q C 1.598 177.571 176.000 -0.044 0.000 0.976 7 Q CA 1.916 57.699 55.803 -0.033 0.000 0.875 7 Q CB -0.607 28.112 28.738 -0.032 0.000 0.927 7 Q HN 0.922 nan 8.270 nan 0.000 0.450 8 I N -2.257 118.277 120.570 -0.059 0.000 3.462 8 I HA 0.179 4.348 4.170 -0.002 0.000 0.290 8 I C 1.147 177.209 176.117 -0.091 0.000 1.236 8 I CA -0.542 60.709 61.300 -0.083 0.000 1.418 8 I CB 0.053 37.987 38.000 -0.109 0.000 1.102 8 I HN -0.069 nan 8.210 nan 0.000 0.441 9 R N 2.807 123.266 120.500 -0.067 0.000 2.522 9 R HA 0.138 4.477 4.340 -0.002 0.000 0.284 9 R C -0.516 175.766 176.300 -0.029 0.000 1.032 9 R CA 0.426 56.498 56.100 -0.048 0.000 1.049 9 R CB 0.372 30.677 30.300 0.009 0.000 0.956 9 R HN 0.528 nan 8.270 nan 0.000 0.422 10 Q N 3.443 123.228 119.800 -0.025 0.000 2.313 10 Q HA 0.061 4.400 4.340 -0.002 0.000 0.260 10 Q C -1.090 174.927 176.000 0.027 0.000 0.972 10 Q CA -0.522 55.275 55.803 -0.010 0.000 0.886 10 Q CB 1.149 29.861 28.738 -0.043 0.000 1.373 10 Q HN 0.807 nan 8.270 nan 0.000 0.416 11 N N 2.144 120.874 118.700 0.050 0.000 2.725 11 N HA -0.261 4.478 4.740 -0.002 0.000 0.249 11 N C -2.130 173.472 175.510 0.153 0.000 1.103 11 N CA 1.026 54.121 53.050 0.074 0.000 0.707 11 N CB -0.869 37.653 38.487 0.058 0.000 1.043 11 N HN 0.560 nan 8.380 nan 0.000 0.553 12 Y N 0.752 121.039 120.300 -0.021 0.000 2.447 12 Y HA 0.452 5.001 4.550 -0.001 0.000 0.325 12 Y C 0.100 175.998 175.900 -0.004 0.000 0.976 12 Y CA -0.906 57.185 58.100 -0.015 0.000 1.280 12 Y CB 0.277 38.701 38.460 -0.059 0.000 1.104 12 Y HN 0.229 nan 8.280 nan 0.000 0.486 13 S N 1.920 117.481 115.700 -0.233 0.000 2.585 13 S HA 0.081 4.550 4.470 -0.002 0.000 0.273 13 S C 1.075 175.488 174.600 -0.312 0.000 1.339 13 S CA -0.042 58.035 58.200 -0.204 0.000 1.028 13 S CB 1.387 64.511 63.200 -0.127 0.000 0.906 13 S HN 0.679 nan 8.310 nan 0.000 0.528 14 T N 2.066 116.516 114.554 -0.173 0.000 2.867 14 T HA -0.064 4.285 4.350 -0.002 0.000 0.268 14 T C 1.446 176.063 174.700 -0.138 0.000 1.057 14 T CA 1.808 63.821 62.100 -0.145 0.000 1.136 14 T CB -0.434 68.391 68.868 -0.072 0.000 0.874 14 T HN 0.748 nan 8.240 nan 0.000 0.466 15 E N 0.763 120.893 120.200 -0.117 0.000 2.077 15 E HA -0.059 4.290 4.350 -0.002 0.000 0.193 15 E C 2.310 178.848 176.600 -0.103 0.000 0.989 15 E CA 0.618 56.968 56.400 -0.083 0.000 0.800 15 E CB -0.666 29.000 29.700 -0.057 0.000 0.746 15 E HN 0.229 nan 8.360 nan 0.000 0.452 16 V N 1.071 120.882 119.914 -0.172 0.000 2.343 16 V HA -0.270 3.849 4.120 -0.002 0.000 0.247 16 V C 2.374 178.368 176.094 -0.167 0.000 1.051 16 V CA 2.057 64.261 62.300 -0.161 0.000 1.036 16 V CB -0.441 31.274 31.823 -0.180 0.000 0.654 16 V HN 0.333 nan 8.190 nan 0.000 0.451 17 E N 0.369 120.358 120.200 -0.353 0.000 2.058 17 E HA -0.268 4.081 4.350 -0.002 0.000 0.194 17 E C 2.211 178.812 176.600 0.002 0.000 0.997 17 E CA 1.643 57.953 56.400 -0.149 0.000 0.801 17 E CB -0.238 29.361 29.700 -0.167 0.000 0.746 17 E HN 0.562 nan 8.360 nan 0.000 0.450 18 A N 1.094 123.899 122.820 -0.025 0.000 1.898 18 A HA -0.054 4.265 4.320 -0.002 0.000 0.216 18 A C 2.396 179.998 177.584 0.029 0.000 1.181 18 A CA 1.771 53.815 52.037 0.013 0.000 0.620 18 A CB -0.740 18.259 19.000 -0.002 0.000 0.819 18 A HN 0.430 nan 8.150 nan 0.000 0.442 19 A N -0.606 122.223 122.820 0.015 0.000 1.933 19 A HA 0.035 4.354 4.320 -0.002 0.000 0.218 19 A C 2.205 179.821 177.584 0.053 0.000 1.175 19 A CA 1.634 53.688 52.037 0.028 0.000 0.628 19 A CB -0.842 18.166 19.000 0.014 0.000 0.814 19 A HN 0.352 nan 8.150 nan 0.000 0.444 20 V N 1.041 121.004 119.914 0.083 0.000 2.287 20 V HA -0.284 3.836 4.120 -0.002 0.000 0.248 20 V C 2.337 178.499 176.094 0.113 0.000 1.053 20 V CA 2.209 64.581 62.300 0.121 0.000 1.027 20 V CB -0.907 31.060 31.823 0.241 0.000 0.646 20 V HN 0.565 nan 8.190 nan 0.000 0.447 21 N N 0.130 118.899 118.700 0.114 0.000 2.104 21 N HA -0.149 4.590 4.740 -0.002 0.000 0.190 21 N C 1.958 177.518 175.510 0.083 0.000 1.024 21 N CA 1.368 54.485 53.050 0.111 0.000 0.853 21 N CB -0.354 38.203 38.487 0.115 0.000 1.008 21 N HN 0.491 nan 8.380 nan 0.000 0.424 22 R N 0.227 120.768 120.500 0.068 0.000 2.081 22 R HA -0.014 4.325 4.340 -0.002 0.000 0.235 22 R C 1.951 178.291 176.300 0.068 0.000 1.131 22 R CA 0.638 56.771 56.100 0.056 0.000 0.960 22 R CB -0.298 30.027 30.300 0.043 0.000 0.856 22 R HN 0.158 nan 8.270 nan 0.000 0.436 23 L N 0.661 121.934 121.223 0.082 0.000 2.083 23 L HA -0.137 4.202 4.340 -0.002 0.000 0.209 23 L C 2.396 179.392 176.870 0.211 0.000 1.083 23 L CA 1.402 56.324 54.840 0.136 0.000 0.752 23 L CB -0.805 41.316 42.059 0.103 0.000 0.899 23 L HN 0.046 nan 8.230 nan 0.000 0.433 24 V N 0.197 120.181 119.914 0.116 0.000 2.287 24 V HA -0.331 3.789 4.120 -0.002 0.000 0.248 24 V C 2.475 178.609 176.094 0.066 0.000 1.053 24 V CA 2.011 64.358 62.300 0.078 0.000 1.027 24 V CB -0.661 31.181 31.823 0.032 0.000 0.646 24 V HN 0.566 nan 8.190 nan 0.000 0.447 25 N N -0.038 118.682 118.700 0.033 0.000 2.120 25 N HA -0.182 4.557 4.740 -0.002 0.000 0.188 25 N C 1.897 177.431 175.510 0.040 0.000 1.024 25 N CA 1.645 54.698 53.050 0.005 0.000 0.852 25 N CB -0.098 38.394 38.487 0.008 0.000 1.003 25 N HN 0.379 nan 8.380 nan 0.000 0.424 26 L N 1.062 122.322 121.223 0.061 0.000 2.083 26 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 26 L C 1.902 178.772 176.870 0.000 0.000 1.083 26 L CA 1.724 56.577 54.840 0.020 0.000 0.752 26 L CB -0.749 41.309 42.059 -0.003 0.000 0.899 26 L HN 0.226 nan 8.230 nan 0.000 0.433 27 H N -1.337 117.756 119.070 0.038 0.000 2.357 27 H HA -0.076 4.479 4.556 -0.002 0.000 0.301 27 H C 2.154 177.516 175.328 0.056 0.000 1.082 27 H CA 1.955 58.042 56.048 0.066 0.000 1.342 27 H CB -0.137 29.679 29.762 0.091 0.000 1.389 27 H HN 0.259 nan 8.280 nan 0.000 0.511 28 L N -0.328 120.975 121.223 0.133 0.000 2.093 28 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 28 L C 2.679 179.598 176.870 0.081 0.000 1.085 28 L CA 1.085 55.962 54.840 0.062 0.000 0.755 28 L CB -0.277 41.758 42.059 -0.040 0.000 0.904 28 L HN 0.092 nan 8.230 nan 0.000 0.435 29 R N -0.043 120.499 120.500 0.070 0.000 2.091 29 R HA -0.095 4.244 4.340 -0.002 0.000 0.238 29 R C 2.397 178.733 176.300 0.061 0.000 1.136 29 R CA 1.119 57.274 56.100 0.092 0.000 0.959 29 R CB -1.566 28.767 30.300 0.055 0.000 0.856 29 R HN 0.596 nan 8.270 nan 0.000 0.437 30 A N 0.230 123.053 122.820 0.006 0.000 1.877 30 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 30 A C 2.350 179.938 177.584 0.008 0.000 1.186 30 A CA 1.887 53.873 52.037 -0.084 0.000 0.620 30 A CB -1.006 17.960 19.000 -0.056 0.000 0.822 30 A HN 0.460 nan 8.150 nan 0.000 0.443 31 S N -1.888 113.913 115.700 0.169 0.000 2.359 31 S HA -0.222 4.247 4.470 -0.002 0.000 0.224 31 S C 1.959 176.718 174.600 0.266 0.000 1.035 31 S CA 1.813 60.165 58.200 0.253 0.000 1.018 31 S CB -0.551 62.766 63.200 0.195 0.000 0.876 31 S HN 0.605 nan 8.310 nan 0.000 0.448 32 Y N 2.393 122.727 120.300 0.058 0.000 2.181 32 Y HA -0.049 4.500 4.550 -0.002 0.000 0.288 32 Y C 2.672 178.593 175.900 0.035 0.000 1.146 32 Y CA 1.782 59.917 58.100 0.058 0.000 1.164 32 Y CB -1.216 37.270 38.460 0.043 0.000 0.982 32 Y HN 0.294 nan 8.280 nan 0.000 0.515 33 T N -0.247 114.296 114.554 -0.018 0.000 2.720 33 T HA -0.227 4.122 4.350 -0.002 0.000 0.268 33 T C 1.600 176.098 174.700 -0.338 0.000 1.037 33 T CA 1.910 63.867 62.100 -0.239 0.000 1.144 33 T CB -0.607 68.044 68.868 -0.360 0.000 0.864 33 T HN 0.310 nan 8.240 nan 0.000 0.444 34 Y N 0.747 120.971 120.300 -0.128 0.000 2.293 34 Y HA 0.053 4.603 4.550 -0.001 0.000 0.291 34 Y C 2.119 178.017 175.900 -0.004 0.000 1.137 34 Y CA -0.141 57.885 58.100 -0.123 0.000 1.202 34 Y CB -0.817 37.636 38.460 -0.013 0.000 0.990 34 Y HN 0.102 nan 8.280 nan 0.000 0.537 35 L N -0.811 120.560 121.223 0.246 0.000 2.012 35 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 35 L C 2.647 179.713 176.870 0.325 0.000 1.073 35 L CA 2.134 57.164 54.840 0.318 0.000 0.748 35 L CB -1.138 41.152 42.059 0.384 0.000 0.891 35 L HN 0.195 nan 8.230 nan 0.000 0.431 36 S N -1.041 114.756 115.700 0.162 0.000 2.356 36 S HA -0.182 4.287 4.470 -0.002 0.000 0.223 36 S C 2.089 176.808 174.600 0.199 0.000 1.032 36 S CA 1.623 59.950 58.200 0.212 0.000 1.005 36 S CB -0.441 62.880 63.200 0.201 0.000 0.867 36 S HN 0.454 nan 8.310 nan 0.000 0.449 37 L N 0.871 121.966 121.223 -0.215 0.000 2.013 37 L HA -0.077 4.262 4.340 -0.002 0.000 0.212 37 L C 2.816 179.855 176.870 0.282 0.000 1.073 37 L CA 1.440 56.062 54.840 -0.364 0.000 0.753 37 L CB -1.050 40.420 42.059 -0.982 0.000 0.890 37 L HN 0.509 nan 8.230 nan 0.000 0.432 38 G N -0.734 108.224 108.800 0.263 0.000 2.421 38 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.216 38 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.216 38 G C 1.354 176.312 174.900 0.097 0.000 1.171 38 G CA 0.598 45.832 45.100 0.223 0.000 0.775 38 G HN 0.221 nan 8.290 nan 0.000 0.543 39 F N -0.321 119.770 119.950 0.236 0.000 2.325 39 F HA 0.150 4.676 4.527 -0.001 0.000 0.299 39 F C 2.142 178.058 175.800 0.193 0.000 1.090 39 F CA 0.479 58.590 58.000 0.185 0.000 1.392 39 F CB -0.361 38.730 39.000 0.152 0.000 1.053 39 F HN 0.162 nan 8.300 nan 0.000 0.521 40 F N -0.210 119.885 119.950 0.241 0.000 2.134 40 F HA -0.223 4.303 4.527 -0.002 0.000 0.299 40 F C 1.837 177.592 175.800 -0.075 0.000 1.097 40 F CA 1.568 59.612 58.000 0.075 0.000 1.264 40 F CB -0.760 38.302 39.000 0.103 0.000 1.001 40 F HN -0.115 nan 8.300 nan 0.000 0.479 41 F N 0.484 120.522 119.950 0.147 0.000 2.604 41 F HA -0.073 4.453 4.527 -0.001 0.000 0.298 41 F C 1.800 177.561 175.800 -0.066 0.000 1.131 41 F CA 0.864 58.873 58.000 0.015 0.000 1.457 41 F CB -0.504 38.608 39.000 0.188 0.000 1.095 41 F HN -0.031 nan 8.300 nan 0.000 0.574 42 D N -0.399 120.032 120.400 0.052 0.000 2.340 42 D HA 0.027 4.666 4.640 -0.002 0.000 0.220 42 D C 0.850 177.148 176.300 -0.003 0.000 1.039 42 D CA 0.202 54.206 54.000 0.007 0.000 0.866 42 D CB -0.016 40.769 40.800 -0.025 0.000 0.913 42 D HN 0.154 nan 8.370 nan 0.000 0.523 43 R N 1.584 122.036 120.500 -0.079 0.000 2.734 43 R HA -0.011 4.328 4.340 -0.002 0.000 0.266 43 R C 1.467 177.719 176.300 -0.079 0.000 1.044 43 R CA 0.194 56.241 56.100 -0.088 0.000 1.128 43 R CB 0.604 30.779 30.300 -0.208 0.000 1.010 43 R HN 0.172 nan 8.270 nan 0.000 0.461 44 D N 1.302 121.676 120.400 -0.044 0.000 2.219 44 D HA -0.170 4.469 4.640 -0.002 0.000 0.205 44 D C 0.380 176.653 176.300 -0.044 0.000 0.970 44 D CA 1.168 55.151 54.000 -0.029 0.000 0.851 44 D CB -0.010 40.783 40.800 -0.012 0.000 0.943 44 D HN 0.602 nan 8.370 nan 0.000 0.488 45 D N 0.289 120.645 120.400 -0.074 0.000 2.342 45 D HA 0.017 4.656 4.640 -0.002 0.000 0.221 45 D C 1.518 177.750 176.300 -0.113 0.000 1.101 45 D CA -0.180 53.776 54.000 -0.073 0.000 0.837 45 D CB 0.637 41.401 40.800 -0.061 0.000 0.938 45 D HN 0.262 nan 8.370 nan 0.000 0.508 46 V N -0.040 119.778 119.914 -0.159 0.000 3.134 46 V HA 0.434 4.553 4.120 -0.002 0.000 0.222 46 V C 0.978 177.056 176.094 -0.026 0.000 1.247 46 V CA 0.223 62.410 62.300 -0.189 0.000 1.281 46 V CB -0.658 30.833 31.823 -0.554 0.000 1.169 46 V HN 0.297 nan 8.190 nan 0.000 0.512 47 A N 0.939 123.746 122.820 -0.021 0.000 2.578 47 A HA -0.189 4.130 4.320 -0.002 0.000 0.298 47 A C -0.155 177.484 177.584 0.092 0.000 1.472 47 A CA 0.832 52.889 52.037 0.033 0.000 0.734 47 A CB -2.044 16.971 19.000 0.024 0.000 1.091 47 A HN 0.493 nan 8.150 nan 0.000 0.426 48 L N 0.174 121.481 121.223 0.140 0.000 2.445 48 L HA 0.291 4.630 4.340 -0.002 0.000 0.252 48 L C 1.372 178.267 176.870 0.041 0.000 1.105 48 L CA 0.068 54.986 54.840 0.130 0.000 0.943 48 L CB 1.026 43.216 42.059 0.220 0.000 1.277 48 L HN 0.701 nan 8.230 nan 0.000 0.465 49 E N 2.066 122.249 120.200 -0.028 0.000 2.058 49 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 49 E C 1.905 178.394 176.600 -0.185 0.000 0.997 49 E CA 1.729 58.039 56.400 -0.149 0.000 0.801 49 E CB 0.211 29.848 29.700 -0.105 0.000 0.746 49 E HN 0.805 nan 8.360 nan 0.000 0.450 50 G N 0.316 109.066 108.800 -0.082 0.000 2.422 50 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.218 50 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.218 50 G C 1.628 176.455 174.900 -0.122 0.000 1.146 50 G CA 0.959 46.023 45.100 -0.059 0.000 0.769 50 G HN 0.239 nan 8.290 nan 0.000 0.547 51 V N 1.522 121.319 119.914 -0.195 0.000 2.307 51 V HA -0.046 4.073 4.120 -0.002 0.000 0.245 51 V C 3.156 179.150 176.094 -0.166 0.000 1.045 51 V CA 1.925 64.019 62.300 -0.345 0.000 1.024 51 V CB -1.156 30.304 31.823 -0.604 0.000 0.651 51 V HN 0.414 nan 8.190 nan 0.000 0.449 52 G N -0.756 108.040 108.800 -0.006 0.000 2.446 52 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.217 52 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.217 52 G C 1.417 176.318 174.900 0.002 0.000 1.168 52 G CA 1.080 46.224 45.100 0.074 0.000 0.771 52 G HN 0.554 nan 8.290 nan 0.000 0.551 53 H N -0.546 118.513 119.070 -0.017 0.000 2.321 53 H HA -0.064 4.491 4.556 -0.001 0.000 0.300 53 H C 2.237 177.530 175.328 -0.059 0.000 1.087 53 H CA 1.183 57.204 56.048 -0.045 0.000 1.319 53 H CB -0.752 28.978 29.762 -0.052 0.000 1.379 53 H HN 0.381 nan 8.280 nan 0.000 0.501 54 F N 1.109 120.982 119.950 -0.128 0.000 2.091 54 F HA -0.286 4.240 4.527 -0.002 0.000 0.299 54 F C 2.094 177.727 175.800 -0.277 0.000 1.103 54 F CA 1.410 59.237 58.000 -0.288 0.000 1.228 54 F CB -0.566 38.133 39.000 -0.502 0.000 0.984 54 F HN -0.064 nan 8.300 nan 0.000 0.477 55 F N 0.470 120.398 119.950 -0.036 0.000 2.186 55 F HA -0.071 4.455 4.527 -0.001 0.000 0.299 55 F C 2.469 178.169 175.800 -0.167 0.000 1.090 55 F CA 1.039 58.957 58.000 -0.136 0.000 1.307 55 F CB -1.007 38.062 39.000 0.115 0.000 1.019 55 F HN -0.149 nan 8.300 nan 0.000 0.489 56 R N 0.596 121.144 120.500 0.079 0.000 2.096 56 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 56 R C 1.953 178.229 176.300 -0.040 0.000 1.127 56 R CA 1.069 57.188 56.100 0.033 0.000 0.968 56 R CB -0.772 29.537 30.300 0.014 0.000 0.861 56 R HN 0.309 nan 8.270 nan 0.000 0.440 57 E N 0.826 120.955 120.200 -0.119 0.000 2.150 57 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 57 E C 2.206 178.653 176.600 -0.255 0.000 0.985 57 E CA 0.672 56.970 56.400 -0.170 0.000 0.814 57 E CB -0.145 29.446 29.700 -0.181 0.000 0.752 57 E HN 0.334 nan 8.360 nan 0.000 0.466 58 L N 0.368 121.325 121.223 -0.443 0.000 2.141 58 L HA -0.098 4.241 4.340 -0.002 0.000 0.209 58 L C 2.532 179.201 176.870 -0.335 0.000 1.094 58 L CA 0.874 55.338 54.840 -0.626 0.000 0.763 58 L CB -0.520 40.731 42.059 -1.347 0.000 0.908 58 L HN 0.041 nan 8.230 nan 0.000 0.437 59 A N -0.028 122.729 122.820 -0.106 0.000 1.908 59 A HA -0.204 4.116 4.320 -0.002 0.000 0.218 59 A C 2.229 179.864 177.584 0.084 0.000 1.181 59 A CA 1.552 53.671 52.037 0.138 0.000 0.627 59 A CB -0.321 18.793 19.000 0.190 0.000 0.818 59 A HN 0.373 nan 8.150 nan 0.000 0.445 60 E N -0.432 119.780 120.200 0.019 0.000 2.051 60 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 60 E C 1.966 178.568 176.600 0.004 0.000 0.991 60 E CA 1.486 57.895 56.400 0.016 0.000 0.799 60 E CB -0.395 29.301 29.700 -0.007 0.000 0.748 60 E HN 0.730 nan 8.360 nan 0.000 0.449 61 E N 1.395 121.571 120.200 -0.040 0.000 2.058 61 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 61 E C 1.877 178.501 176.600 0.041 0.000 0.997 61 E CA 1.396 57.774 56.400 -0.036 0.000 0.801 61 E CB 0.074 29.718 29.700 -0.094 0.000 0.746 61 E HN -0.045 nan 8.360 nan 0.000 0.450 62 K N 0.187 120.647 120.400 0.101 0.000 2.057 62 K HA -0.141 4.178 4.320 -0.002 0.000 0.207 62 K C 2.313 179.036 176.600 0.206 0.000 1.049 62 K CA 1.460 57.884 56.287 0.227 0.000 0.931 62 K CB -0.500 32.165 32.500 0.275 0.000 0.714 62 K HN 0.210 nan 8.250 nan 0.000 0.440 63 R N 1.708 122.288 120.500 0.134 0.000 2.081 63 R HA -0.140 4.200 4.340 -0.002 0.000 0.235 63 R C 1.819 178.158 176.300 0.065 0.000 1.131 63 R CA 1.637 57.794 56.100 0.095 0.000 0.960 63 R CB -0.037 30.308 30.300 0.074 0.000 0.856 63 R HN 0.252 nan 8.270 nan 0.000 0.436 64 E N -0.596 119.630 120.200 0.044 0.000 2.085 64 E HA -0.144 4.205 4.350 -0.002 0.000 0.194 64 E C 1.936 178.536 176.600 0.000 0.000 0.994 64 E CA 1.161 57.568 56.400 0.012 0.000 0.801 64 E CB -0.256 29.434 29.700 -0.018 0.000 0.743 64 E HN 0.625 nan 8.360 nan 0.000 0.453 65 G N 1.205 110.010 108.800 0.008 0.000 2.440 65 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.218 65 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.218 65 G C 1.684 176.533 174.900 -0.085 0.000 1.154 65 G CA 0.923 46.003 45.100 -0.033 0.000 0.767 65 G HN 0.356 nan 8.290 nan 0.000 0.552 66 A N 0.943 123.735 122.820 -0.045 0.000 1.877 66 A HA -0.024 4.295 4.320 -0.002 0.000 0.216 66 A C 2.169 179.776 177.584 0.037 0.000 1.186 66 A CA 1.938 53.965 52.037 -0.016 0.000 0.620 66 A CB -0.417 18.608 19.000 0.043 0.000 0.822 66 A HN 0.456 nan 8.150 nan 0.000 0.443 67 E N -0.867 119.364 120.200 0.052 0.000 2.110 67 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 67 E C 2.291 178.957 176.600 0.109 0.000 0.988 67 E CA 1.113 57.558 56.400 0.075 0.000 0.804 67 E CB -0.176 29.559 29.700 0.058 0.000 0.745 67 E HN 0.590 nan 8.360 nan 0.000 0.458 68 R N 0.830 121.404 120.500 0.124 0.000 2.092 68 R HA -0.112 4.227 4.340 -0.002 0.000 0.231 68 R C 2.260 178.785 176.300 0.375 0.000 1.119 68 R CA 0.824 57.053 56.100 0.215 0.000 0.970 68 R CB -0.122 30.274 30.300 0.160 0.000 0.864 68 R HN 0.164 nan 8.270 nan 0.000 0.440 69 L N 0.602 122.026 121.223 0.336 0.000 2.083 69 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 69 L C 2.338 179.342 176.870 0.224 0.000 1.083 69 L CA 1.088 56.098 54.840 0.285 0.000 0.752 69 L CB -0.229 41.893 42.059 0.106 0.000 0.899 69 L HN 0.250 nan 8.230 nan 0.000 0.433 70 L N -0.650 120.678 121.223 0.175 0.000 2.046 70 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 70 L C 2.608 179.553 176.870 0.125 0.000 1.077 70 L CA 1.311 56.249 54.840 0.163 0.000 0.747 70 L CB -0.480 41.684 42.059 0.174 0.000 0.896 70 L HN 0.332 nan 8.230 nan 0.000 0.432 71 E N 0.164 120.438 120.200 0.122 0.000 2.077 71 E HA -0.287 4.062 4.350 -0.002 0.000 0.193 71 E C 2.178 178.792 176.600 0.024 0.000 0.989 71 E CA 1.386 57.829 56.400 0.072 0.000 0.800 71 E CB -0.140 29.610 29.700 0.083 0.000 0.746 71 E HN 0.393 nan 8.360 nan 0.000 0.452 72 F N 1.738 121.609 119.950 -0.132 0.000 2.095 72 F HA -0.278 4.248 4.527 -0.002 0.000 0.298 72 F C 2.523 178.172 175.800 -0.252 0.000 1.104 72 F CA 2.209 60.013 58.000 -0.327 0.000 1.232 72 F CB -0.426 38.096 39.000 -0.796 0.000 0.987 72 F HN 0.074 nan 8.300 nan 0.000 0.475 73 Q N 0.945 120.730 119.800 -0.024 0.000 2.045 73 Q HA -0.262 4.077 4.340 -0.002 0.000 0.206 73 Q C 1.969 177.852 176.000 -0.194 0.000 0.991 73 Q CA 2.419 58.189 55.803 -0.055 0.000 0.851 73 Q CB -0.589 28.225 28.738 0.127 0.000 0.911 73 Q HN 0.392 nan 8.270 nan 0.000 0.418 74 N N 0.326 118.952 118.700 -0.122 0.000 2.120 74 N HA -0.121 4.618 4.740 -0.002 0.000 0.188 74 N C 1.137 176.515 175.510 -0.220 0.000 1.024 74 N CA 1.399 54.371 53.050 -0.129 0.000 0.852 74 N CB -0.388 38.059 38.487 -0.065 0.000 1.003 74 N HN 0.333 nan 8.380 nan 0.000 0.424 75 D N 0.294 120.526 120.400 -0.280 0.000 2.178 75 D HA -0.082 4.557 4.640 -0.002 0.000 0.201 75 D C 1.515 177.534 176.300 -0.468 0.000 0.980 75 D CA 0.757 54.566 54.000 -0.319 0.000 0.842 75 D CB 0.096 40.722 40.800 -0.290 0.000 0.948 75 D HN 0.138 nan 8.370 nan 0.000 0.472 76 R N -0.719 119.353 120.500 -0.713 0.000 2.300 76 R HA 0.195 4.534 4.340 -0.002 0.000 0.199 76 R C 1.296 177.240 176.300 -0.594 0.000 0.920 76 R CA 0.600 56.163 56.100 -0.894 0.000 1.046 76 R CB 0.306 29.530 30.300 -1.793 0.000 0.984 76 R HN 0.202 nan 8.270 nan 0.000 0.493 77 G N 0.182 108.769 108.800 -0.354 0.000 2.141 77 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.242 77 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.242 77 G C 0.506 175.387 174.900 -0.032 0.000 0.982 77 G CA 0.044 45.050 45.100 -0.158 0.000 0.662 77 G HN 0.583 nan 8.290 nan 0.000 0.527 78 G N -0.827 107.980 108.800 0.011 0.000 2.580 78 G HA2 0.553 4.512 3.960 -0.002 0.000 0.278 78 G HA3 0.553 4.512 3.960 -0.002 0.000 0.278 78 G C 0.002 174.946 174.900 0.073 0.000 1.212 78 G CA -0.192 45.012 45.100 0.174 0.000 0.939 78 G HN 0.536 nan 8.290 nan 0.000 0.513 79 R N 0.128 120.677 120.500 0.081 0.000 2.343 79 R HA 0.532 4.871 4.340 -0.002 0.000 0.320 79 R C 0.107 176.451 176.300 0.073 0.000 0.956 79 R CA -0.598 55.531 56.100 0.048 0.000 0.836 79 R CB 0.975 31.291 30.300 0.028 0.000 1.151 79 R HN 0.598 nan 8.270 nan 0.000 0.450 80 A N 5.737 128.598 122.820 0.069 0.000 2.492 80 A HA 0.306 4.625 4.320 -0.002 0.000 0.254 80 A C -0.539 177.101 177.584 0.093 0.000 1.091 80 A CA 0.008 52.122 52.037 0.128 0.000 0.768 80 A CB 0.177 19.268 19.000 0.153 0.000 1.028 80 A HN 0.716 nan 8.150 nan 0.000 0.498 81 L N 3.287 124.621 121.223 0.184 0.000 2.406 81 L HA 0.461 4.800 4.340 -0.002 0.000 0.272 81 L C -1.109 175.985 176.870 0.372 0.000 0.980 81 L CA -0.585 54.358 54.840 0.172 0.000 0.831 81 L CB 1.510 43.634 42.059 0.108 0.000 1.253 81 L HN 0.579 nan 8.230 nan 0.000 0.406 82 F N 1.882 121.847 119.950 0.026 0.000 2.379 82 F HA 0.537 5.063 4.527 -0.002 0.000 0.332 82 F C 0.521 176.335 175.800 0.023 0.000 1.096 82 F CA -0.775 57.241 58.000 0.026 0.000 1.105 82 F CB 1.350 40.361 39.000 0.019 0.000 1.189 82 F HN 0.386 nan 8.300 nan 0.000 0.515 83 Q N 0.562 120.458 119.800 0.160 0.000 2.458 83 Q HA 0.282 4.621 4.340 -0.002 0.000 0.282 83 Q C -1.105 174.927 176.000 0.053 0.000 1.106 83 Q CA -0.968 54.890 55.803 0.092 0.000 0.814 83 Q CB 1.648 30.423 28.738 0.063 0.000 1.425 83 Q HN 0.478 nan 8.270 nan 0.000 0.437 84 D N 0.494 120.922 120.400 0.047 0.000 2.506 84 D HA 0.036 4.675 4.640 -0.002 0.000 0.234 84 D C -0.283 176.023 176.300 0.010 0.000 1.143 84 D CA 0.311 54.329 54.000 0.029 0.000 0.871 84 D CB 0.587 41.409 40.800 0.036 0.000 1.190 84 D HN 0.059 nan 8.370 nan 0.000 0.459 85 V N 4.032 123.938 119.914 -0.014 0.000 2.353 85 V HA 0.019 4.138 4.120 -0.002 0.000 0.264 85 V C 0.623 176.768 176.094 0.086 0.000 1.049 85 V CA -0.681 61.616 62.300 -0.006 0.000 0.896 85 V CB 0.628 32.385 31.823 -0.110 0.000 1.025 85 V HN 0.317 nan 8.190 nan 0.000 0.475 86 Q N 3.978 123.841 119.800 0.106 0.000 2.361 86 Q HA 0.100 4.439 4.340 -0.002 0.000 0.276 86 Q C 0.473 176.603 176.000 0.217 0.000 1.022 86 Q CA 0.032 55.911 55.803 0.126 0.000 0.898 86 Q CB 0.792 29.575 28.738 0.075 0.000 1.246 86 Q HN 0.863 nan 8.270 nan 0.000 0.410 87 K N 1.981 122.488 120.400 0.178 0.000 2.380 87 K HA 0.259 4.578 4.320 -0.002 0.000 0.267 87 K C -2.217 174.387 176.600 0.005 0.000 0.990 87 K CA -1.142 55.206 56.287 0.101 0.000 0.946 87 K CB -0.382 32.144 32.500 0.044 0.000 0.937 87 K HN 0.172 nan 8.250 nan 0.000 0.491 88 P HA -0.042 nan 4.420 nan 0.000 0.271 88 P C 0.275 177.572 177.300 -0.005 0.000 1.233 88 P CA -0.379 62.725 63.100 0.008 0.000 0.789 88 P CB 0.795 32.552 31.700 0.096 0.000 0.951 89 S N -0.751 114.969 115.700 0.033 0.000 2.447 89 S HA -0.093 4.376 4.470 -0.002 0.000 0.233 89 S C 0.453 174.893 174.600 -0.266 0.000 1.006 89 S CA 0.708 58.867 58.200 -0.069 0.000 0.957 89 S CB -0.451 62.743 63.200 -0.010 0.000 0.773 89 S HN 0.538 nan 8.310 nan 0.000 0.507 90 Q N -0.373 119.097 119.800 -0.550 0.000 2.421 90 Q HA 0.418 4.757 4.340 -0.002 0.000 0.280 90 Q C -0.837 174.645 176.000 -0.864 0.000 1.085 90 Q CA -0.776 54.481 55.803 -0.910 0.000 0.807 90 Q CB 1.849 29.645 28.738 -1.569 0.000 1.405 90 Q HN 0.025 nan 8.270 nan 0.000 0.419 91 D N 0.561 120.570 120.400 -0.652 0.000 2.301 91 D HA 0.047 4.686 4.640 -0.002 0.000 0.206 91 D C -0.419 175.548 176.300 -0.555 0.000 0.979 91 D CA 0.963 54.697 54.000 -0.444 0.000 0.874 91 D CB 0.803 41.461 40.800 -0.237 0.000 0.968 91 D HN 0.418 nan 8.370 nan 0.000 0.510 92 E N -0.973 118.745 120.200 -0.803 0.000 2.266 92 E HA 0.273 4.623 4.350 -0.002 0.000 0.268 92 E C -0.475 175.385 176.600 -1.233 0.000 0.879 92 E CA -0.581 55.302 56.400 -0.863 0.000 0.762 92 E CB 1.899 31.399 29.700 -0.332 0.000 1.199 92 E HN 0.020 nan 8.360 nan 0.000 0.422 93 W N 1.680 122.091 121.300 -1.482 0.000 3.008 93 W HA 0.324 4.984 4.660 -0.001 0.000 0.355 93 W C 0.964 177.252 176.519 -0.385 0.000 1.095 93 W CA 0.289 57.131 57.345 -0.839 0.000 1.738 93 W CB 1.085 30.085 29.460 -0.766 0.000 1.091 93 W HN 0.932 nan 8.180 nan 0.000 0.574 94 G N 1.376 110.102 108.800 -0.123 0.000 2.593 94 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.237 94 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.237 94 G C 0.130 175.243 174.900 0.355 0.000 1.312 94 G CA -0.114 45.075 45.100 0.149 0.000 0.896 94 G HN 0.201 nan 8.290 nan 0.000 0.574 95 K N -1.445 119.133 120.400 0.296 0.000 2.149 95 K HA 0.642 4.962 4.320 -0.002 0.000 0.245 95 K C 1.788 178.652 176.600 0.440 0.000 1.024 95 K CA 0.857 57.350 56.287 0.343 0.000 0.899 95 K CB -0.075 32.544 32.500 0.198 0.000 1.038 95 K HN 1.138 nan 8.250 nan 0.000 0.496 96 T N 0.072 114.858 114.554 0.387 0.000 2.665 96 T HA -0.259 4.090 4.350 -0.002 0.000 0.268 96 T C 1.956 176.740 174.700 0.141 0.000 1.035 96 T CA 2.161 64.397 62.100 0.226 0.000 1.151 96 T CB -0.403 68.484 68.868 0.031 0.000 0.862 96 T HN 0.720 nan 8.240 nan 0.000 0.438 97 Q N 0.629 120.470 119.800 0.069 0.000 2.061 97 Q HA -0.192 4.147 4.340 -0.002 0.000 0.204 97 Q C 2.210 178.269 176.000 0.098 0.000 0.984 97 Q CA 1.677 57.496 55.803 0.027 0.000 0.846 97 Q CB -0.074 28.657 28.738 -0.011 0.000 0.902 97 Q HN 0.644 nan 8.270 nan 0.000 0.421 98 E N -0.000 120.285 120.200 0.143 0.000 2.077 98 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 98 E C 1.931 178.654 176.600 0.206 0.000 0.989 98 E CA 0.970 57.461 56.400 0.152 0.000 0.800 98 E CB -0.174 29.612 29.700 0.144 0.000 0.746 98 E HN 0.466 nan 8.360 nan 0.000 0.452 99 A N 1.048 124.048 122.820 0.300 0.000 1.902 99 A HA -0.208 4.112 4.320 -0.002 0.000 0.217 99 A C 2.145 179.874 177.584 0.242 0.000 1.181 99 A CA 1.581 53.801 52.037 0.306 0.000 0.623 99 A CB -0.419 18.913 19.000 0.554 0.000 0.818 99 A HN 0.184 nan 8.150 nan 0.000 0.443 100 M N 0.047 119.826 119.600 0.299 0.000 2.159 100 M HA -0.118 4.362 4.480 -0.002 0.000 0.263 100 M C 1.741 178.157 176.300 0.193 0.000 1.063 100 M CA 1.874 57.352 55.300 0.297 0.000 1.110 100 M CB -0.470 32.229 32.600 0.165 0.000 1.374 100 M HN 0.546 nan 8.290 nan 0.000 0.411 101 E N -0.524 119.757 120.200 0.135 0.000 2.077 101 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 101 E C 1.980 178.637 176.600 0.095 0.000 0.989 101 E CA 1.259 57.718 56.400 0.099 0.000 0.800 101 E CB -0.332 29.414 29.700 0.076 0.000 0.746 101 E HN 0.641 nan 8.360 nan 0.000 0.452 102 A N 1.405 124.289 122.820 0.107 0.000 1.902 102 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 102 A C 2.380 179.975 177.584 0.019 0.000 1.181 102 A CA 1.669 53.755 52.037 0.082 0.000 0.623 102 A CB -0.621 18.473 19.000 0.158 0.000 0.818 102 A HN 0.297 nan 8.150 nan 0.000 0.443 103 A N -0.511 122.333 122.820 0.040 0.000 1.898 103 A HA -0.005 4.314 4.320 -0.002 0.000 0.216 103 A C 2.127 179.795 177.584 0.140 0.000 1.181 103 A CA 1.675 53.768 52.037 0.093 0.000 0.620 103 A CB -0.604 18.632 19.000 0.394 0.000 0.819 103 A HN 0.713 nan 8.150 nan 0.000 0.442 104 L N -0.127 121.184 121.223 0.146 0.000 2.017 104 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 104 L C 2.636 179.546 176.870 0.068 0.000 1.073 104 L CA 2.298 57.205 54.840 0.112 0.000 0.745 104 L CB -0.794 41.322 42.059 0.096 0.000 0.894 104 L HN 0.329 nan 8.230 nan 0.000 0.432 105 A N -0.631 122.220 122.820 0.051 0.000 1.902 105 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 105 A C 2.436 180.028 177.584 0.013 0.000 1.181 105 A CA 2.147 54.202 52.037 0.030 0.000 0.623 105 A CB -0.725 18.292 19.000 0.028 0.000 0.818 105 A HN 0.623 nan 8.150 nan 0.000 0.443 106 M N -0.865 118.733 119.600 -0.004 0.000 2.117 106 M HA -0.158 4.321 4.480 -0.002 0.000 0.262 106 M C 1.828 178.117 176.300 -0.018 0.000 1.065 106 M CA 1.826 57.102 55.300 -0.041 0.000 1.114 106 M CB -0.179 32.344 32.600 -0.128 0.000 1.361 106 M HN 0.344 nan 8.290 nan 0.000 0.408 107 E N 0.728 120.946 120.200 0.030 0.000 2.072 107 E HA -0.173 4.176 4.350 -0.002 0.000 0.191 107 E C 1.908 178.524 176.600 0.026 0.000 0.985 107 E CA 1.248 57.678 56.400 0.049 0.000 0.801 107 E CB -0.320 29.441 29.700 0.102 0.000 0.750 107 E HN 0.608 nan 8.360 nan 0.000 0.452 108 K N 0.743 121.159 120.400 0.026 0.000 2.097 108 K HA -0.154 4.165 4.320 -0.002 0.000 0.206 108 K C 2.017 178.621 176.600 0.006 0.000 1.049 108 K CA 1.308 57.605 56.287 0.017 0.000 0.933 108 K CB -0.198 32.313 32.500 0.019 0.000 0.717 108 K HN 0.010 nan 8.250 nan 0.000 0.442 109 N N 1.043 119.742 118.700 -0.001 0.000 2.142 109 N HA -0.169 4.570 4.740 -0.002 0.000 0.186 109 N C 1.725 177.224 175.510 -0.020 0.000 1.023 109 N CA 0.620 53.664 53.050 -0.009 0.000 0.852 109 N CB -0.038 38.441 38.487 -0.014 0.000 0.998 109 N HN 0.011 nan 8.380 nan 0.000 0.424 110 L N 0.876 122.077 121.223 -0.036 0.000 2.046 110 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 110 L C 1.870 178.724 176.870 -0.027 0.000 1.077 110 L CA 1.632 56.430 54.840 -0.069 0.000 0.747 110 L CB -1.232 40.750 42.059 -0.128 0.000 0.896 110 L HN 0.269 nan 8.230 nan 0.000 0.432 111 N N -0.816 117.883 118.700 -0.000 0.000 2.120 111 N HA -0.258 4.481 4.740 -0.002 0.000 0.188 111 N C 1.933 177.451 175.510 0.014 0.000 1.024 111 N CA 1.462 54.523 53.050 0.019 0.000 0.852 111 N CB -0.170 38.328 38.487 0.019 0.000 1.003 111 N HN 0.423 nan 8.380 nan 0.000 0.424 112 Q N 0.176 119.980 119.800 0.008 0.000 2.096 112 Q HA 0.053 4.392 4.340 -0.002 0.000 0.204 112 Q C 1.861 177.869 176.000 0.013 0.000 0.982 112 Q CA 1.956 57.765 55.803 0.009 0.000 0.850 112 Q CB -0.741 28.001 28.738 0.007 0.000 0.901 112 Q HN 0.428 nan 8.270 nan 0.000 0.422 113 A N -0.118 122.706 122.820 0.008 0.000 1.933 113 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 113 A C 2.111 179.709 177.584 0.023 0.000 1.175 113 A CA 1.443 53.488 52.037 0.013 0.000 0.628 113 A CB -0.743 18.260 19.000 0.004 0.000 0.814 113 A HN 0.447 nan 8.150 nan 0.000 0.444 114 L N -0.747 120.492 121.223 0.027 0.000 2.056 114 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 114 L C 2.511 179.410 176.870 0.050 0.000 1.078 114 L CA 0.972 55.830 54.840 0.030 0.000 0.749 114 L CB -0.448 41.642 42.059 0.051 0.000 0.901 114 L HN 0.367 nan 8.230 nan 0.000 0.433 115 L N -0.676 120.572 121.223 0.041 0.000 2.093 115 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 115 L C 2.171 179.088 176.870 0.078 0.000 1.085 115 L CA 0.916 55.785 54.840 0.049 0.000 0.755 115 L CB -0.613 41.455 42.059 0.014 0.000 0.904 115 L HN 0.268 nan 8.230 nan 0.000 0.435 116 D N 0.042 120.473 120.400 0.052 0.000 2.117 116 D HA -0.177 4.462 4.640 -0.002 0.000 0.197 116 D C 2.056 178.388 176.300 0.052 0.000 0.987 116 D CA 1.030 55.058 54.000 0.047 0.000 0.829 116 D CB -0.144 40.674 40.800 0.029 0.000 0.961 116 D HN 0.129 nan 8.370 nan 0.000 0.460 117 L N 0.259 121.512 121.223 0.049 0.000 2.046 117 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 117 L C 2.185 179.083 176.870 0.045 0.000 1.077 117 L CA 1.864 56.725 54.840 0.035 0.000 0.747 117 L CB -0.805 41.263 42.059 0.015 0.000 0.896 117 L HN 0.076 nan 8.230 nan 0.000 0.432 118 H N -0.538 118.532 119.070 -0.000 0.000 2.319 118 H HA -0.131 4.424 4.556 -0.002 0.000 0.299 118 H C 2.128 177.466 175.328 0.018 0.000 1.092 118 H CA 2.016 58.070 56.048 0.010 0.000 1.302 118 H CB -0.048 29.716 29.762 0.005 0.000 1.373 118 H HN 0.457 nan 8.280 nan 0.000 0.497 119 A N 0.383 123.303 122.820 0.166 0.000 1.940 119 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 119 A C 2.360 179.960 177.584 0.028 0.000 1.176 119 A CA 1.637 53.735 52.037 0.102 0.000 0.631 119 A CB -0.869 18.181 19.000 0.083 0.000 0.814 119 A HN 0.500 nan 8.150 nan 0.000 0.446 120 L N 0.041 121.272 121.223 0.013 0.000 2.056 120 L HA 0.004 4.343 4.340 -0.002 0.000 0.207 120 L C 2.390 179.245 176.870 -0.025 0.000 1.078 120 L CA 2.325 57.162 54.840 -0.004 0.000 0.749 120 L CB -1.071 40.986 42.059 -0.002 0.000 0.901 120 L HN 0.285 nan 8.230 nan 0.000 0.433 121 G N -1.748 107.017 108.800 -0.058 0.000 2.422 121 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.218 121 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.218 121 G C 1.710 176.559 174.900 -0.084 0.000 1.146 121 G CA 0.951 46.005 45.100 -0.075 0.000 0.769 121 G HN 0.477 nan 8.290 nan 0.000 0.547 122 S N 0.661 116.292 115.700 -0.115 0.000 2.356 122 S HA 0.043 4.512 4.470 -0.002 0.000 0.223 122 S C 2.750 177.345 174.600 -0.008 0.000 1.032 122 S CA 1.595 59.766 58.200 -0.049 0.000 1.005 122 S CB -0.465 62.737 63.200 0.004 0.000 0.867 122 S HN 0.543 nan 8.310 nan 0.000 0.449 123 A N 1.613 124.431 122.820 -0.003 0.000 1.972 123 A HA -0.012 4.307 4.320 -0.002 0.000 0.219 123 A C 1.983 179.568 177.584 0.002 0.000 1.169 123 A CA 1.083 53.122 52.037 0.004 0.000 0.635 123 A CB -0.348 18.655 19.000 0.005 0.000 0.810 123 A HN 0.448 nan 8.150 nan 0.000 0.446 124 R N -1.143 119.355 120.500 -0.002 0.000 2.334 124 R HA 0.398 4.737 4.340 -0.002 0.000 0.220 124 R C 0.734 177.042 176.300 0.013 0.000 0.917 124 R CA 0.484 56.585 56.100 0.001 0.000 1.073 124 R CB -1.239 29.057 30.300 -0.007 0.000 1.056 124 R HN 0.853 nan 8.270 nan 0.000 0.506 125 A N 2.087 124.915 122.820 0.013 0.000 2.519 125 A HA -0.193 4.126 4.320 -0.002 0.000 0.297 125 A C -0.232 177.378 177.584 0.044 0.000 1.472 125 A CA 0.975 53.026 52.037 0.024 0.000 0.739 125 A CB -1.577 17.438 19.000 0.025 0.000 1.096 125 A HN 0.281 nan 8.150 nan 0.000 0.414 126 D N 0.288 120.718 120.400 0.049 0.000 2.514 126 D HA 0.368 5.007 4.640 -0.002 0.000 0.267 126 D C -0.862 175.500 176.300 0.103 0.000 1.165 126 D CA -1.491 52.571 54.000 0.104 0.000 0.958 126 D CB 0.753 41.639 40.800 0.143 0.000 0.992 126 D HN 0.296 nan 8.370 nan 0.000 0.506 127 P HA -0.150 nan 4.420 nan 0.000 0.221 127 P C 1.377 178.767 177.300 0.150 0.000 1.150 127 P CA 0.714 63.872 63.100 0.098 0.000 0.800 127 P CB 0.262 32.018 31.700 0.093 0.000 0.787 128 H N 0.414 119.561 119.070 0.129 0.000 2.357 128 H HA -0.082 4.473 4.556 -0.002 0.000 0.301 128 H C 1.897 177.400 175.328 0.292 0.000 1.082 128 H CA 1.015 57.175 56.048 0.188 0.000 1.342 128 H CB -0.371 29.479 29.762 0.145 0.000 1.389 128 H HN -0.054 nan 8.280 nan 0.000 0.511 129 L N 0.907 122.314 121.223 0.306 0.000 2.017 129 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 129 L C 2.760 179.674 176.870 0.073 0.000 1.073 129 L CA 1.731 56.706 54.840 0.225 0.000 0.745 129 L CB -1.244 40.974 42.059 0.264 0.000 0.894 129 L HN 0.322 nan 8.230 nan 0.000 0.432 130 C N -0.213 119.088 119.300 0.001 0.000 2.413 130 C HA -0.174 4.285 4.460 -0.002 0.000 0.276 130 C C 2.497 177.560 174.990 0.122 0.000 1.236 130 C CA 1.190 60.163 59.018 -0.076 0.000 1.735 130 C CB -1.157 26.447 27.740 -0.228 0.000 2.031 130 C HN 0.686 nan 8.230 nan 0.000 0.474 131 D N -0.520 119.933 120.400 0.088 0.000 2.178 131 D HA -0.121 4.518 4.640 -0.002 0.000 0.202 131 D C 1.807 178.143 176.300 0.060 0.000 0.974 131 D CA 0.703 54.744 54.000 0.068 0.000 0.841 131 D CB -0.304 40.526 40.800 0.050 0.000 0.953 131 D HN 0.468 nan 8.370 nan 0.000 0.478 132 F N 0.844 120.741 119.950 -0.089 0.000 2.095 132 F HA -0.130 4.396 4.527 -0.002 0.000 0.298 132 F C 1.843 177.699 175.800 0.093 0.000 1.104 132 F CA 1.388 59.378 58.000 -0.017 0.000 1.232 132 F CB -0.362 38.510 39.000 -0.215 0.000 0.987 132 F HN -0.027 nan 8.300 nan 0.000 0.475 133 L N -0.014 121.196 121.223 -0.022 0.000 2.027 133 L HA -0.186 4.153 4.340 -0.002 0.000 0.206 133 L C 2.435 179.323 176.870 0.030 0.000 1.074 133 L CA 1.737 56.560 54.840 -0.029 0.000 0.745 133 L CB -0.881 41.219 42.059 0.068 0.000 0.898 133 L HN 0.164 nan 8.230 nan 0.000 0.433 134 E N -0.240 119.981 120.200 0.036 0.000 2.077 134 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 134 E C 2.297 178.829 176.600 -0.113 0.000 0.989 134 E CA 1.524 57.911 56.400 -0.022 0.000 0.800 134 E CB 0.009 29.715 29.700 0.011 0.000 0.746 134 E HN 0.342 nan 8.360 nan 0.000 0.452 135 S N -0.561 115.010 115.700 -0.214 0.000 2.414 135 S HA -0.034 4.435 4.470 -0.002 0.000 0.227 135 S C 1.328 175.546 174.600 -0.636 0.000 1.022 135 S CA 0.610 58.545 58.200 -0.443 0.000 0.958 135 S CB 0.062 62.892 63.200 -0.617 0.000 0.797 135 S HN 0.345 nan 8.310 nan 0.000 0.493 136 H N -1.933 117.001 119.070 -0.226 0.000 3.241 136 H HA 0.307 4.862 4.556 -0.002 0.000 0.260 136 H C 0.467 175.407 175.328 -0.647 0.000 1.084 136 H CA 0.218 56.007 56.048 -0.432 0.000 1.203 136 H CB 0.451 29.853 29.762 -0.600 0.000 1.524 136 H HN 0.393 nan 8.280 nan 0.000 0.521 137 Y N -0.225 119.983 120.300 -0.153 0.000 2.846 137 Y HA 0.148 4.698 4.550 -0.001 0.000 0.258 137 Y C 2.370 178.234 175.900 -0.060 0.000 1.077 137 Y CA -0.074 57.973 58.100 -0.089 0.000 1.270 137 Y CB 0.108 38.511 38.460 -0.096 0.000 1.476 137 Y HN -0.124 nan 8.280 nan 0.000 0.460 138 L N 0.157 121.428 121.223 0.079 0.000 2.046 138 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 138 L C 1.773 178.637 176.870 -0.010 0.000 1.077 138 L CA 2.117 56.972 54.840 0.024 0.000 0.747 138 L CB -0.378 41.666 42.059 -0.025 0.000 0.896 138 L HN 0.222 nan 8.230 nan 0.000 0.432 139 D N 0.154 120.531 120.400 -0.038 0.000 2.149 139 D HA -0.152 4.487 4.640 -0.002 0.000 0.201 139 D C 2.180 178.455 176.300 -0.042 0.000 0.972 139 D CA 1.075 55.048 54.000 -0.045 0.000 0.835 139 D CB 0.175 40.939 40.800 -0.060 0.000 0.966 139 D HN 0.059 nan 8.370 nan 0.000 0.476 140 K N 0.074 120.442 120.400 -0.053 0.000 2.103 140 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 140 K C 1.987 178.574 176.600 -0.022 0.000 1.048 140 K CA 0.962 57.216 56.287 -0.055 0.000 0.930 140 K CB 0.086 32.530 32.500 -0.094 0.000 0.716 140 K HN 0.193 nan 8.250 nan 0.000 0.444 141 E N 0.379 120.583 120.200 0.005 0.000 2.028 141 E HA -0.131 4.218 4.350 -0.002 0.000 0.190 141 E C 2.200 178.805 176.600 0.009 0.000 0.984 141 E CA 0.855 57.269 56.400 0.024 0.000 0.800 141 E CB -0.386 29.342 29.700 0.047 0.000 0.758 141 E HN 0.021 nan 8.360 nan 0.000 0.448 142 V N 2.392 122.304 119.914 -0.003 0.000 2.282 142 V HA -0.271 3.848 4.120 -0.002 0.000 0.249 142 V C 2.360 178.445 176.094 -0.014 0.000 1.057 142 V CA 1.762 64.056 62.300 -0.010 0.000 1.032 142 V CB -0.407 31.405 31.823 -0.019 0.000 0.645 142 V HN 0.177 nan 8.190 nan 0.000 0.447 143 K N -0.587 119.800 120.400 -0.021 0.000 2.097 143 K HA -0.107 4.212 4.320 -0.002 0.000 0.205 143 K C 2.057 178.643 176.600 -0.024 0.000 1.050 143 K CA 1.177 57.447 56.287 -0.027 0.000 0.938 143 K CB -0.674 31.805 32.500 -0.035 0.000 0.718 143 K HN 0.378 nan 8.250 nan 0.000 0.442 144 L N 1.370 122.585 121.223 -0.014 0.000 2.056 144 L HA -0.038 4.301 4.340 -0.002 0.000 0.207 144 L C 2.068 178.952 176.870 0.023 0.000 1.078 144 L CA 1.279 56.119 54.840 0.001 0.000 0.749 144 L CB -0.333 41.727 42.059 0.002 0.000 0.901 144 L HN 0.034 nan 8.230 nan 0.000 0.433 145 I N -0.422 120.162 120.570 0.023 0.000 2.226 145 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 145 I C 2.467 178.588 176.117 0.007 0.000 1.100 145 I CA 1.311 62.629 61.300 0.030 0.000 1.374 145 I CB -0.350 37.665 38.000 0.025 0.000 1.057 145 I HN 0.250 nan 8.210 nan 0.000 0.413 146 K N 1.792 122.184 120.400 -0.012 0.000 2.032 146 K HA -0.242 4.077 4.320 -0.002 0.000 0.209 146 K C 2.041 178.603 176.600 -0.064 0.000 1.048 146 K CA 1.771 58.041 56.287 -0.030 0.000 0.927 146 K CB -0.285 32.197 32.500 -0.031 0.000 0.712 146 K HN 0.108 nan 8.250 nan 0.000 0.441 147 K N -0.179 120.169 120.400 -0.087 0.000 2.063 147 K HA -0.116 4.203 4.320 -0.002 0.000 0.208 147 K C 2.081 178.503 176.600 -0.298 0.000 1.048 147 K CA 1.856 58.017 56.287 -0.209 0.000 0.928 147 K CB -0.131 32.272 32.500 -0.163 0.000 0.713 147 K HN 0.174 nan 8.250 nan 0.000 0.442 148 M N -0.179 119.372 119.600 -0.083 0.000 2.159 148 M HA -0.089 4.390 4.480 -0.002 0.000 0.263 148 M C 2.241 178.545 176.300 0.006 0.000 1.063 148 M CA 1.700 57.010 55.300 0.017 0.000 1.110 148 M CB -0.428 32.256 32.600 0.139 0.000 1.374 148 M HN 0.422 nan 8.290 nan 0.000 0.411 149 G N 0.631 109.425 108.800 -0.011 0.000 2.446 149 G HA2 -0.240 3.720 3.960 -0.002 0.000 0.217 149 G HA3 -0.240 3.720 3.960 -0.002 0.000 0.217 149 G C 1.286 176.179 174.900 -0.011 0.000 1.168 149 G CA 1.039 46.136 45.100 -0.005 0.000 0.771 149 G HN 0.369 nan 8.290 nan 0.000 0.551 150 N N 0.572 119.246 118.700 -0.043 0.000 2.069 150 N HA -0.109 4.630 4.740 -0.002 0.000 0.191 150 N C 1.918 177.477 175.510 0.082 0.000 1.031 150 N CA 1.297 54.340 53.050 -0.012 0.000 0.852 150 N CB -0.673 37.780 38.487 -0.058 0.000 1.018 150 N HN 0.317 nan 8.380 nan 0.000 0.423 151 H N 0.811 119.886 119.070 0.008 0.000 2.352 151 H HA 0.035 4.590 4.556 -0.002 0.000 0.299 151 H C 2.294 177.508 175.328 -0.191 0.000 1.097 151 H CA 0.664 56.709 56.048 -0.006 0.000 1.311 151 H CB -0.638 29.104 29.762 -0.033 0.000 1.377 151 H HN 0.163 nan 8.280 nan 0.000 0.504 152 L N -0.199 121.026 121.223 0.003 0.000 2.046 152 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 152 L C 2.461 179.281 176.870 -0.084 0.000 1.077 152 L CA 1.580 56.378 54.840 -0.071 0.000 0.747 152 L CB -0.577 41.473 42.059 -0.015 0.000 0.896 152 L HN 0.256 nan 8.230 nan 0.000 0.432 153 T N -0.568 113.964 114.554 -0.036 0.000 2.684 153 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 153 T C 1.726 176.400 174.700 -0.044 0.000 1.036 153 T CA 1.432 63.515 62.100 -0.028 0.000 1.148 153 T CB -0.261 68.605 68.868 -0.003 0.000 0.863 153 T HN 0.343 nan 8.240 nan 0.000 0.436 154 N N 1.104 119.781 118.700 -0.038 0.000 2.120 154 N HA 0.010 4.749 4.740 -0.002 0.000 0.188 154 N C 1.962 177.350 175.510 -0.202 0.000 1.024 154 N CA 0.905 53.933 53.050 -0.036 0.000 0.852 154 N CB -0.386 38.200 38.487 0.165 0.000 1.003 154 N HN 0.331 nan 8.380 nan 0.000 0.424 155 L N 1.105 122.058 121.223 -0.451 0.000 2.042 155 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 155 L C 2.515 179.263 176.870 -0.204 0.000 1.076 155 L CA 1.220 55.778 54.840 -0.471 0.000 0.749 155 L CB -0.216 41.518 42.059 -0.541 0.000 0.893 155 L HN 0.097 nan 8.230 nan 0.000 0.432 156 R N -0.672 119.746 120.500 -0.137 0.000 2.092 156 R HA -0.153 4.187 4.340 -0.002 0.000 0.231 156 R C 2.393 178.665 176.300 -0.047 0.000 1.119 156 R CA 1.140 57.198 56.100 -0.070 0.000 0.970 156 R CB -0.325 29.946 30.300 -0.048 0.000 0.864 156 R HN 0.273 nan 8.270 nan 0.000 0.440 157 R N 1.153 121.627 120.500 -0.044 0.000 2.096 157 R HA -0.098 4.241 4.340 -0.002 0.000 0.235 157 R C 1.949 178.244 176.300 -0.008 0.000 1.127 157 R CA 1.687 57.777 56.100 -0.016 0.000 0.968 157 R CB -0.035 30.263 30.300 -0.003 0.000 0.861 157 R HN 0.277 nan 8.270 nan 0.000 0.440 158 V N -1.912 117.992 119.914 -0.017 0.000 3.541 158 V HA 0.354 4.473 4.120 -0.002 0.000 0.267 158 V C 0.967 177.064 176.094 0.004 0.000 1.213 158 V CA 0.331 62.635 62.300 0.006 0.000 1.149 158 V CB -0.378 31.464 31.823 0.031 0.000 0.822 158 V HN 0.305 nan 8.190 nan 0.000 0.462 173 L N 3.218 124.483 121.223 0.071 0.000 2.042 173 L HA 0.133 4.472 4.340 -0.002 0.000 0.210 173 L C 2.055 179.017 176.870 0.154 0.000 1.076 173 L CA 2.725 57.626 54.840 0.101 0.000 0.749 173 L CB -1.115 40.982 42.059 0.063 0.000 0.893 173 L HN 0.419 nan 8.230 nan 0.000 0.432 174 G N -1.221 107.642 108.800 0.105 0.000 2.418 174 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.217 174 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.217 174 G C 1.503 176.478 174.900 0.124 0.000 1.158 174 G CA 0.777 45.936 45.100 0.099 0.000 0.771 174 G HN 0.567 nan 8.290 nan 0.000 0.545 175 E N -0.733 119.539 120.200 0.121 0.000 2.077 175 E HA -0.206 4.144 4.350 -0.002 0.000 0.193 175 E C 2.039 178.747 176.600 0.180 0.000 0.989 175 E CA 0.876 57.356 56.400 0.132 0.000 0.800 175 E CB -0.308 29.465 29.700 0.122 0.000 0.746 175 E HN 0.532 nan 8.360 nan 0.000 0.452 176 Y N 1.136 121.477 120.300 0.068 0.000 2.128 176 Y HA -0.215 4.334 4.550 -0.001 0.000 0.284 176 Y C 1.895 177.817 175.900 0.038 0.000 1.154 176 Y CA 1.798 59.927 58.100 0.049 0.000 1.149 176 Y CB -0.289 38.191 38.460 0.033 0.000 0.976 176 Y HN 0.027 nan 8.280 nan 0.000 0.505 177 L N -1.229 120.019 121.223 0.042 0.000 2.083 177 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 177 L C 2.350 179.161 176.870 -0.098 0.000 1.083 177 L CA 1.531 56.328 54.840 -0.072 0.000 0.752 177 L CB -0.782 41.313 42.059 0.060 0.000 0.899 177 L HN 0.293 nan 8.230 nan 0.000 0.433 178 F N 0.955 120.820 119.950 -0.142 0.000 2.102 178 F HA -0.238 4.288 4.527 -0.001 0.000 0.298 178 F C 2.676 178.332 175.800 -0.241 0.000 1.105 178 F CA 1.792 59.687 58.000 -0.176 0.000 1.239 178 F CB -0.191 38.714 39.000 -0.159 0.000 0.991 178 F HN 0.072 nan 8.300 nan 0.000 0.474 179 E N 0.537 120.630 120.200 -0.178 0.000 2.085 179 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 179 E C 2.299 178.675 176.600 -0.374 0.000 0.994 179 E CA 1.121 57.343 56.400 -0.295 0.000 0.801 179 E CB -0.129 29.480 29.700 -0.153 0.000 0.743 179 E HN 0.329 nan 8.360 nan 0.000 0.453 180 R N -0.093 120.156 120.500 -0.419 0.000 2.075 180 R HA -0.014 4.326 4.340 -0.002 0.000 0.232 180 R C 2.511 178.629 176.300 -0.304 0.000 1.126 180 R CA 0.848 56.714 56.100 -0.389 0.000 0.963 180 R CB -0.394 29.596 30.300 -0.515 0.000 0.858 180 R HN 0.305 nan 8.270 nan 0.000 0.435 181 L N -0.987 120.045 121.223 -0.318 0.000 2.515 181 L HA 0.109 4.448 4.340 -0.002 0.000 0.223 181 L C 1.690 178.369 176.870 -0.319 0.000 1.079 181 L CA 0.547 55.232 54.840 -0.257 0.000 0.857 181 L CB 0.138 42.092 42.059 -0.175 0.000 1.050 181 L HN 0.051 nan 8.230 nan 0.000 0.476 182 T N -0.272 113.957 114.554 -0.542 0.000 3.046 182 T HA 0.273 4.622 4.350 -0.002 0.000 0.242 182 T C 0.802 175.156 174.700 -0.577 0.000 1.018 182 T CA 0.096 61.815 62.100 -0.635 0.000 1.131 182 T CB 0.291 68.484 68.868 -1.125 0.000 0.904 182 T HN -0.079 nan 8.240 nan 0.000 0.459 183 L N 1.520 122.351 121.223 -0.653 0.000 2.421 183 L HA 0.709 5.048 4.340 -0.002 0.000 0.263 183 L C 0.300 177.022 176.870 -0.247 0.000 1.122 183 L CA -0.519 54.054 54.840 -0.445 0.000 0.804 183 L CB 0.633 42.401 42.059 -0.484 0.000 1.150 183 L HN 0.222 nan 8.230 nan 0.000 0.457 184 K N 0.000 120.316 120.400 -0.140 0.000 2.780 184 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 184 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 184 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543