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 2p6t_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTLDKTDIK ILQVLQENGR LTNVELSERV ALSPSPCLRR LKQLEDAGIV DATA SEQUENCE RQYAALLSPE SVNLGLQAFI RVSIRKAKDA REDFAASVRK WPEVLSCFAL DATA SEQUENCE TGETDYLLQA FFTDXNAFSH FVLDTLLSHH GVQDAQSSFV LKEIKHTTSL DATA SEQUENCE PLNHLL 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.003 176.000 0.005 0.000 1.003 3 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 3 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 4 L N 1.907 123.133 121.223 0.005 0.000 2.397 4 L HA 0.381 4.721 4.340 -0.001 0.000 0.271 4 L C 0.032 176.903 176.870 0.002 0.000 1.148 4 L CA 0.089 54.932 54.840 0.004 0.000 0.825 4 L CB 1.166 43.227 42.059 0.004 0.000 1.117 4 L HN 0.611 nan 8.230 nan 0.000 0.456 5 T N 4.473 119.028 114.554 0.000 0.000 2.801 5 T HA 0.380 4.729 4.350 -0.001 0.000 0.306 5 T C 0.098 174.795 174.700 -0.006 0.000 1.020 5 T CA -0.426 61.672 62.100 -0.003 0.000 0.948 5 T CB 0.250 69.117 68.868 -0.002 0.000 0.962 5 T HN 0.285 nan 8.240 nan 0.000 0.465 6 L N 4.896 126.113 121.223 -0.010 0.000 2.361 6 L HA 0.295 4.634 4.340 -0.001 0.000 0.278 6 L C 0.621 177.479 176.870 -0.019 0.000 1.113 6 L CA -0.561 54.270 54.840 -0.015 0.000 0.849 6 L CB 0.375 42.420 42.059 -0.024 0.000 1.155 6 L HN 0.693 nan 8.230 nan 0.000 0.452 7 D N 1.840 122.231 120.400 -0.014 0.000 2.387 7 D HA 0.124 4.764 4.640 -0.001 0.000 0.255 7 D C 0.854 177.143 176.300 -0.018 0.000 1.081 7 D CA -0.855 53.136 54.000 -0.015 0.000 0.994 7 D CB 0.921 41.716 40.800 -0.009 0.000 1.127 7 D HN 0.323 nan 8.370 nan 0.000 0.513 8 K N -0.603 119.786 120.400 -0.017 0.000 2.127 8 K HA -0.238 4.081 4.320 -0.001 0.000 0.208 8 K C 1.412 178.004 176.600 -0.013 0.000 1.047 8 K CA 1.970 58.247 56.287 -0.017 0.000 0.927 8 K CB -0.375 32.117 32.500 -0.013 0.000 0.716 8 K HN 0.528 nan 8.250 nan 0.000 0.450 9 T N 1.264 115.814 114.554 -0.008 0.000 2.770 9 T HA -0.098 4.251 4.350 -0.001 0.000 0.263 9 T C 1.161 175.860 174.700 -0.002 0.000 1.039 9 T CA 1.387 63.485 62.100 -0.004 0.000 1.142 9 T CB -0.368 68.500 68.868 -0.001 0.000 0.868 9 T HN 0.333 nan 8.240 nan 0.000 0.435 10 D N 1.290 121.688 120.400 -0.003 0.000 2.133 10 D HA -0.083 4.556 4.640 -0.001 0.000 0.195 10 D C 2.053 178.353 176.300 -0.001 0.000 0.997 10 D CA 0.937 54.937 54.000 0.001 0.000 0.840 10 D CB -0.410 40.389 40.800 -0.002 0.000 0.947 10 D HN 0.368 nan 8.370 nan 0.000 0.452 11 I N 0.689 121.252 120.570 -0.011 0.000 2.179 11 I HA -0.255 3.914 4.170 -0.001 0.000 0.242 11 I C 2.531 178.646 176.117 -0.004 0.000 1.088 11 I CA 0.984 62.274 61.300 -0.016 0.000 1.357 11 I CB -0.223 37.755 38.000 -0.037 0.000 1.051 11 I HN -0.023 nan 8.210 nan 0.000 0.409 12 K N 1.626 122.025 120.400 -0.003 0.000 2.020 12 K HA -0.227 4.092 4.320 -0.001 0.000 0.212 12 K C 2.118 178.725 176.600 0.012 0.000 1.050 12 K CA 1.911 58.200 56.287 0.004 0.000 0.929 12 K CB -0.244 32.257 32.500 0.003 0.000 0.714 12 K HN 0.213 nan 8.250 nan 0.000 0.443 13 I N 1.430 122.008 120.570 0.014 0.000 2.229 13 I HA -0.364 3.806 4.170 -0.001 0.000 0.250 13 I C 2.139 178.277 176.117 0.034 0.000 1.096 13 I CA 1.401 62.715 61.300 0.023 0.000 1.358 13 I CB -0.379 37.636 38.000 0.024 0.000 1.047 13 I HN 0.229 nan 8.210 nan 0.000 0.422 14 L N -0.394 120.846 121.223 0.029 0.000 2.131 14 L HA -0.152 4.188 4.340 -0.001 0.000 0.206 14 L C 2.624 179.515 176.870 0.035 0.000 1.087 14 L CA 1.056 55.917 54.840 0.036 0.000 0.767 14 L CB -0.719 41.354 42.059 0.024 0.000 0.917 14 L HN 0.302 nan 8.230 nan 0.000 0.441 15 Q N -0.126 119.689 119.800 0.025 0.000 2.020 15 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 15 Q C 2.444 178.461 176.000 0.029 0.000 0.982 15 Q CA 1.840 57.658 55.803 0.025 0.000 0.838 15 Q CB -0.476 28.273 28.738 0.017 0.000 0.899 15 Q HN 0.433 nan 8.270 nan 0.000 0.423 16 V N 0.825 120.755 119.914 0.027 0.000 2.358 16 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 16 V C 1.984 178.099 176.094 0.035 0.000 1.047 16 V CA 1.400 63.716 62.300 0.026 0.000 1.035 16 V CB -0.379 31.456 31.823 0.020 0.000 0.658 16 V HN 0.342 nan 8.190 nan 0.000 0.452 17 L N -0.333 120.919 121.223 0.048 0.000 1.994 17 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 17 L C 2.884 179.801 176.870 0.079 0.000 1.071 17 L CA 2.325 57.209 54.840 0.072 0.000 0.745 17 L CB -0.762 41.364 42.059 0.111 0.000 0.892 17 L HN 0.382 nan 8.230 nan 0.000 0.431 18 Q N -0.506 119.335 119.800 0.068 0.000 2.376 18 Q HA -0.222 4.118 4.340 -0.001 0.000 0.211 18 Q C 1.776 177.809 176.000 0.055 0.000 0.986 18 Q CA 1.203 57.042 55.803 0.061 0.000 0.886 18 Q CB 0.117 28.882 28.738 0.046 0.000 0.927 18 Q HN 0.559 nan 8.270 nan 0.000 0.457 19 E N -0.420 119.809 120.200 0.048 0.000 2.175 19 E HA 0.039 4.388 4.350 -0.001 0.000 0.195 19 E C 0.673 177.297 176.600 0.040 0.000 0.934 19 E CA 0.269 56.695 56.400 0.042 0.000 0.870 19 E CB 0.113 29.833 29.700 0.033 0.000 0.838 19 E HN 0.092 nan 8.360 nan 0.000 0.474 20 N N 0.913 119.636 118.700 0.038 0.000 2.776 20 N HA 0.142 4.882 4.740 -0.001 0.000 0.245 20 N C 0.260 175.790 175.510 0.033 0.000 1.121 20 N CA -0.012 53.056 53.050 0.029 0.000 0.852 20 N CB 1.159 39.656 38.487 0.016 0.000 1.142 20 N HN 0.047 nan 8.380 nan 0.000 0.514 21 G N 1.232 110.062 108.800 0.052 0.000 3.026 21 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.208 21 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.208 21 G C 1.064 175.950 174.900 -0.023 0.000 1.169 21 G CA 0.025 45.167 45.100 0.071 0.000 0.788 21 G HN 0.455 nan 8.290 nan 0.000 0.533 22 R N -0.305 120.176 120.500 -0.032 0.000 2.577 22 R HA 0.344 4.684 4.340 -0.001 0.000 0.344 22 R C 0.183 176.445 176.300 -0.064 0.000 1.037 22 R CA -0.367 55.694 56.100 -0.065 0.000 1.102 22 R CB 0.043 30.322 30.300 -0.035 0.000 1.313 22 R HN 0.216 nan 8.270 nan 0.000 0.561 23 L N 1.223 122.412 121.223 -0.057 0.000 2.482 23 L HA 0.052 4.392 4.340 -0.001 0.000 0.273 23 L C 1.027 177.861 176.870 -0.060 0.000 1.228 23 L CA 0.326 55.139 54.840 -0.045 0.000 0.827 23 L CB 0.532 42.573 42.059 -0.030 0.000 1.099 23 L HN 0.173 nan 8.230 nan 0.000 0.494 24 T N -2.166 112.362 114.554 -0.044 0.000 2.904 24 T HA 0.068 4.418 4.350 -0.001 0.000 0.290 24 T C 0.813 175.490 174.700 -0.039 0.000 1.018 24 T CA -0.617 61.457 62.100 -0.043 0.000 1.075 24 T CB 1.002 69.851 68.868 -0.031 0.000 0.986 24 T HN 0.609 nan 8.240 nan 0.000 0.523 25 N N 1.221 119.897 118.700 -0.039 0.000 2.205 25 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 25 N C 1.509 177.007 175.510 -0.019 0.000 1.015 25 N CA 1.404 54.436 53.050 -0.030 0.000 0.862 25 N CB -0.638 37.834 38.487 -0.026 0.000 0.986 25 N HN 0.524 nan 8.380 nan 0.000 0.429 26 V N 0.705 120.608 119.914 -0.018 0.000 2.237 26 V HA -0.195 3.924 4.120 -0.001 0.000 0.245 26 V C 2.101 178.188 176.094 -0.012 0.000 1.046 26 V CA 1.891 64.183 62.300 -0.013 0.000 1.007 26 V CB -0.683 31.133 31.823 -0.012 0.000 0.638 26 V HN 0.378 nan 8.190 nan 0.000 0.445 27 E N -0.299 119.893 120.200 -0.014 0.000 2.130 27 E HA -0.293 4.057 4.350 -0.001 0.000 0.196 27 E C 2.093 178.687 176.600 -0.009 0.000 0.998 27 E CA 1.590 57.983 56.400 -0.011 0.000 0.806 27 E CB -0.243 29.448 29.700 -0.014 0.000 0.738 27 E HN 0.375 nan 8.360 nan 0.000 0.459 28 L N 0.647 121.864 121.223 -0.011 0.000 2.027 28 L HA -0.133 4.206 4.340 -0.001 0.000 0.206 28 L C 2.187 179.055 176.870 -0.003 0.000 1.074 28 L CA 1.644 56.480 54.840 -0.006 0.000 0.745 28 L CB -0.409 41.645 42.059 -0.008 0.000 0.898 28 L HN -0.060 nan 8.230 nan 0.000 0.433 29 S N -0.400 115.298 115.700 -0.005 0.000 2.387 29 S HA -0.243 4.227 4.470 -0.001 0.000 0.230 29 S C 1.687 176.286 174.600 -0.002 0.000 1.035 29 S CA 1.693 59.892 58.200 -0.003 0.000 1.014 29 S CB -0.464 62.734 63.200 -0.004 0.000 0.836 29 S HN 0.561 nan 8.310 nan 0.000 0.466 30 E N 0.083 120.281 120.200 -0.003 0.000 2.482 30 E HA 0.062 4.412 4.350 -0.001 0.000 0.196 30 E C 1.872 178.472 176.600 -0.001 0.000 1.047 30 E CA 0.302 56.701 56.400 -0.002 0.000 0.869 30 E CB 0.122 29.820 29.700 -0.003 0.000 0.836 30 E HN 0.399 nan 8.360 nan 0.000 0.520 31 R N -0.179 120.321 120.500 0.000 0.000 2.435 31 R HA 0.038 4.377 4.340 -0.001 0.000 0.221 31 R C 2.111 178.413 176.300 0.003 0.000 0.885 31 R CA 0.371 56.472 56.100 0.002 0.000 1.018 31 R CB 0.680 30.981 30.300 0.003 0.000 1.259 31 R HN 0.049 nan 8.270 nan 0.000 0.597 32 V N -1.996 117.920 119.914 0.003 0.000 3.406 32 V HA 0.378 4.498 4.120 -0.001 0.000 0.263 32 V C 0.961 177.057 176.094 0.002 0.000 1.172 32 V CA 0.633 62.935 62.300 0.004 0.000 1.140 32 V CB 0.134 31.961 31.823 0.005 0.000 0.784 32 V HN 0.201 nan 8.190 nan 0.000 0.467 33 A N -0.222 122.599 122.820 0.001 0.000 2.876 33 A HA -0.121 4.199 4.320 -0.001 0.000 0.287 33 A C -0.213 177.371 177.584 0.001 0.000 1.455 33 A CA 1.201 53.238 52.037 0.001 0.000 0.744 33 A CB -2.272 16.728 19.000 0.000 0.000 1.041 33 A HN 0.659 nan 8.150 nan 0.000 0.500 34 L N -0.053 121.171 121.223 0.001 0.000 2.408 34 L HA 0.602 4.941 4.340 -0.001 0.000 0.268 34 L C 0.845 177.716 176.870 0.000 0.000 0.986 34 L CA -0.265 54.576 54.840 0.001 0.000 0.820 34 L CB 2.095 44.155 42.059 0.002 0.000 1.303 34 L HN 0.653 nan 8.230 nan 0.000 0.411 35 S N 2.849 118.549 115.700 0.000 0.000 2.563 35 S HA 0.117 4.586 4.470 -0.001 0.000 0.284 35 S C -1.646 172.953 174.600 -0.001 0.000 1.331 35 S CA -0.603 57.597 58.200 -0.001 0.000 1.047 35 S CB 0.862 64.062 63.200 -0.000 0.000 0.859 35 S HN 0.431 nan 8.310 nan 0.000 0.514 36 P HA -0.076 nan 4.420 nan 0.000 0.218 36 P C 1.497 178.796 177.300 -0.002 0.000 1.146 36 P CA 0.988 64.086 63.100 -0.003 0.000 0.813 36 P CB 0.026 31.723 31.700 -0.005 0.000 0.778 37 S N -0.782 114.917 115.700 -0.001 0.000 2.336 37 S HA 0.015 4.484 4.470 -0.001 0.000 0.216 37 S C -0.638 173.963 174.600 0.002 0.000 1.032 37 S CA 1.298 59.498 58.200 0.000 0.000 0.973 37 S CB -1.703 61.497 63.200 0.000 0.000 0.888 37 S HN 0.096 nan 8.310 nan 0.000 0.455 38 P HA -0.047 nan 4.420 nan 0.000 0.214 38 P C 1.908 179.212 177.300 0.005 0.000 1.162 38 P CA 0.924 64.027 63.100 0.004 0.000 0.879 38 P CB -0.416 31.286 31.700 0.003 0.000 0.786 39 C N -0.556 118.747 119.300 0.004 0.000 2.375 39 C HA -0.202 4.257 4.460 -0.001 0.000 0.274 39 C C 2.522 177.516 174.990 0.007 0.000 1.190 39 C CA 0.910 59.931 59.018 0.005 0.000 1.775 39 C CB -1.788 25.953 27.740 0.002 0.000 2.067 39 C HN 0.126 nan 8.230 nan 0.000 0.463 40 L N 0.668 121.894 121.223 0.004 0.000 1.943 40 L HA -0.178 4.162 4.340 -0.001 0.000 0.215 40 L C 2.978 179.856 176.870 0.012 0.000 1.074 40 L CA 2.333 57.176 54.840 0.005 0.000 0.759 40 L CB -0.851 41.209 42.059 0.001 0.000 0.888 40 L HN 0.429 nan 8.230 nan 0.000 0.433 41 R N -0.550 119.957 120.500 0.010 0.000 2.119 41 R HA -0.256 4.083 4.340 -0.001 0.000 0.246 41 R C 2.523 178.833 176.300 0.017 0.000 1.146 41 R CA 1.702 57.810 56.100 0.013 0.000 0.962 41 R CB -0.294 30.012 30.300 0.010 0.000 0.863 41 R HN 0.309 nan 8.270 nan 0.000 0.442 42 R N 0.863 121.373 120.500 0.016 0.000 2.070 42 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 42 R C 2.240 178.558 176.300 0.029 0.000 1.138 42 R CA 1.420 57.532 56.100 0.019 0.000 0.936 42 R CB -1.179 29.130 30.300 0.015 0.000 0.839 42 R HN 0.373 nan 8.270 nan 0.000 0.429 43 L N 1.606 122.851 121.223 0.037 0.000 2.197 43 L HA -0.248 4.092 4.340 -0.001 0.000 0.215 43 L C 1.902 178.817 176.870 0.074 0.000 1.095 43 L CA 1.920 56.797 54.840 0.061 0.000 0.764 43 L CB -0.521 41.577 42.059 0.065 0.000 0.897 43 L HN 0.091 nan 8.230 nan 0.000 0.436 44 K N 0.140 120.573 120.400 0.054 0.000 2.044 44 K HA -0.130 4.190 4.320 -0.001 0.000 0.204 44 K C 2.100 178.724 176.600 0.039 0.000 1.049 44 K CA 1.392 57.710 56.287 0.052 0.000 0.945 44 K CB -0.198 32.325 32.500 0.037 0.000 0.724 44 K HN 0.427 nan 8.250 nan 0.000 0.440 45 Q N 0.182 119.999 119.800 0.029 0.000 2.112 45 Q HA -0.173 4.167 4.340 -0.001 0.000 0.206 45 Q C 2.124 178.137 176.000 0.021 0.000 0.987 45 Q CA 1.853 57.669 55.803 0.021 0.000 0.858 45 Q CB -0.259 28.489 28.738 0.016 0.000 0.905 45 Q HN 0.283 nan 8.270 nan 0.000 0.420 46 L N 0.646 121.885 121.223 0.027 0.000 2.017 46 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 46 L C 2.569 179.449 176.870 0.017 0.000 1.073 46 L CA 1.661 56.515 54.840 0.024 0.000 0.745 46 L CB -0.555 41.525 42.059 0.034 0.000 0.894 46 L HN 0.373 nan 8.230 nan 0.000 0.432 47 E N -0.846 119.372 120.200 0.031 0.000 2.158 47 E HA -0.201 4.149 4.350 -0.001 0.000 0.191 47 E C 1.395 177.996 176.600 0.002 0.000 0.982 47 E CA 1.006 57.411 56.400 0.008 0.000 0.823 47 E CB -0.221 29.507 29.700 0.046 0.000 0.766 47 E HN 0.397 nan 8.360 nan 0.000 0.468 48 D N 1.241 121.650 120.400 0.016 0.000 2.144 48 D HA -0.031 4.608 4.640 -0.001 0.000 0.200 48 D C 2.021 178.324 176.300 0.005 0.000 0.978 48 D CA 1.405 55.412 54.000 0.011 0.000 0.833 48 D CB -0.017 40.792 40.800 0.016 0.000 0.961 48 D HN 0.296 nan 8.370 nan 0.000 0.470 49 A N -0.076 122.748 122.820 0.006 0.000 2.019 49 A HA 0.092 4.412 4.320 -0.001 0.000 0.219 49 A C 1.875 179.459 177.584 -0.000 0.000 1.164 49 A CA 2.164 54.204 52.037 0.004 0.000 0.644 49 A CB -0.286 18.718 19.000 0.006 0.000 0.805 49 A HN 0.365 nan 8.150 nan 0.000 0.449 50 G N -2.001 106.795 108.800 -0.007 0.000 2.184 50 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.206 50 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.206 50 G C 0.801 175.692 174.900 -0.015 0.000 0.995 50 G CA 0.306 45.399 45.100 -0.013 0.000 0.651 50 G HN 0.365 nan 8.290 nan 0.000 0.511 51 I N 0.431 120.994 120.570 -0.012 0.000 2.110 51 I HA -0.028 4.142 4.170 -0.001 0.000 0.236 51 I C 1.422 177.519 176.117 -0.033 0.000 1.068 51 I CA 1.176 62.470 61.300 -0.011 0.000 1.333 51 I CB -0.313 37.687 38.000 -0.001 0.000 1.054 51 I HN 0.029 nan 8.210 nan 0.000 0.402 52 V N 3.567 123.448 119.914 -0.056 0.000 2.356 52 V HA 0.068 4.188 4.120 -0.001 0.000 0.258 52 V C 1.398 177.380 176.094 -0.187 0.000 1.065 52 V CA -0.072 62.148 62.300 -0.133 0.000 0.935 52 V CB 0.332 32.063 31.823 -0.154 0.000 1.061 52 V HN 0.423 nan 8.190 nan 0.000 0.484 53 R N 4.048 124.453 120.500 -0.159 0.000 2.200 53 R HA 0.126 4.466 4.340 -0.001 0.000 0.208 53 R C 0.401 176.588 176.300 -0.187 0.000 1.033 53 R CA 0.378 56.398 56.100 -0.133 0.000 1.000 53 R CB 0.241 30.499 30.300 -0.070 0.000 0.906 53 R HN 0.776 nan 8.270 nan 0.000 0.462 54 Q N -1.360 118.261 119.800 -0.298 0.000 2.721 54 Q HA 0.271 4.611 4.340 -0.001 0.000 0.282 54 Q C -1.845 173.891 176.000 -0.441 0.000 0.932 54 Q CA -1.112 54.488 55.803 -0.338 0.000 0.816 54 Q CB 0.501 29.165 28.738 -0.124 0.000 1.506 54 Q HN 0.109 nan 8.270 nan 0.000 0.399 55 Y N 0.226 120.532 120.300 0.011 0.000 2.331 55 Y HA 0.861 5.410 4.550 -0.001 0.000 0.338 55 Y C -0.145 175.760 175.900 0.008 0.000 0.976 55 Y CA -0.432 57.674 58.100 0.010 0.000 1.137 55 Y CB 2.178 40.643 38.460 0.007 0.000 1.172 55 Y HN 0.818 nan 8.280 nan 0.000 0.478 56 A N 1.816 124.716 122.820 0.134 0.000 2.401 56 A HA 0.899 5.219 4.320 -0.001 0.000 0.310 56 A C -0.920 176.702 177.584 0.063 0.000 1.075 56 A CA -0.851 51.231 52.037 0.076 0.000 0.746 56 A CB 0.900 19.927 19.000 0.044 0.000 1.277 56 A HN 0.849 nan 8.150 nan 0.000 0.425 57 A N 1.630 124.473 122.820 0.037 0.000 2.362 57 A HA 0.601 4.920 4.320 -0.001 0.000 0.276 57 A C -0.365 177.223 177.584 0.006 0.000 1.153 57 A CA -0.208 51.841 52.037 0.020 0.000 0.813 57 A CB -0.297 18.706 19.000 0.006 0.000 1.081 57 A HN 0.782 nan 8.150 nan 0.000 0.507 58 L N 4.095 125.322 121.223 0.008 0.000 2.257 58 L HA 0.373 4.712 4.340 -0.001 0.000 0.290 58 L C -0.309 176.540 176.870 -0.035 0.000 1.044 58 L CA -0.154 54.682 54.840 -0.007 0.000 0.810 58 L CB 0.606 42.680 42.059 0.023 0.000 1.193 58 L HN 0.585 nan 8.230 nan 0.000 0.425 59 L N 1.752 122.931 121.223 -0.073 0.000 2.375 59 L HA 0.394 4.734 4.340 -0.001 0.000 0.268 59 L C 0.620 177.415 176.870 -0.125 0.000 1.058 59 L CA -0.411 54.374 54.840 -0.091 0.000 0.803 59 L CB 1.813 43.809 42.059 -0.106 0.000 1.212 59 L HN 0.530 nan 8.230 nan 0.000 0.451 60 S N 1.337 116.974 115.700 -0.105 0.000 2.411 60 S HA 0.259 4.728 4.470 -0.001 0.000 0.294 60 S C -1.668 172.850 174.600 -0.138 0.000 1.115 60 S CA -1.501 56.633 58.200 -0.109 0.000 1.071 60 S CB 1.025 64.186 63.200 -0.064 0.000 0.967 60 S HN 0.321 nan 8.310 nan 0.000 0.488 61 P HA -0.168 nan 4.420 nan 0.000 0.217 61 P C 0.967 178.216 177.300 -0.086 0.000 1.162 61 P CA 1.446 64.415 63.100 -0.218 0.000 0.901 61 P CB 0.139 31.729 31.700 -0.185 0.000 0.793 62 E N -0.576 119.601 120.200 -0.039 0.000 2.110 62 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 62 E C 2.143 178.727 176.600 -0.027 0.000 0.988 62 E CA 1.623 58.014 56.400 -0.014 0.000 0.804 62 E CB -1.077 28.622 29.700 -0.002 0.000 0.745 62 E HN 0.334 nan 8.360 nan 0.000 0.458 63 S N 0.111 115.787 115.700 -0.040 0.000 2.419 63 S HA -0.119 4.351 4.470 -0.001 0.000 0.233 63 S C 1.616 176.191 174.600 -0.042 0.000 1.016 63 S CA 0.994 59.171 58.200 -0.037 0.000 0.974 63 S CB -0.367 62.809 63.200 -0.041 0.000 0.786 63 S HN 0.186 nan 8.310 nan 0.000 0.492 64 V N -1.505 118.375 119.914 -0.057 0.000 2.993 64 V HA 0.482 4.601 4.120 -0.001 0.000 0.377 64 V C 0.643 176.710 176.094 -0.046 0.000 1.318 64 V CA -0.157 62.109 62.300 -0.057 0.000 1.312 64 V CB -1.240 30.535 31.823 -0.079 0.000 1.342 64 V HN 0.517 nan 8.190 nan 0.000 0.544 65 N N 0.339 119.021 118.700 -0.030 0.000 2.857 65 N HA -0.201 4.538 4.740 -0.001 0.000 0.242 65 N C 0.020 175.529 175.510 -0.002 0.000 0.983 65 N CA 1.309 54.350 53.050 -0.015 0.000 0.934 65 N CB -0.697 37.780 38.487 -0.016 0.000 1.115 65 N HN 0.666 nan 8.380 nan 0.000 0.593 66 L N 0.934 122.155 121.223 -0.004 0.000 2.358 66 L HA 0.345 4.685 4.340 -0.001 0.000 0.274 66 L C 1.351 178.291 176.870 0.118 0.000 1.136 66 L CA 0.068 54.938 54.840 0.050 0.000 0.970 66 L CB 0.808 42.871 42.059 0.007 0.000 1.314 66 L HN 0.118 nan 8.230 nan 0.000 0.427 67 G N 3.887 112.741 108.800 0.089 0.000 4.433 67 G HA2 0.421 4.381 3.960 -0.001 0.000 0.304 67 G HA3 0.421 4.381 3.960 -0.001 0.000 0.304 67 G C -0.475 174.450 174.900 0.042 0.000 1.254 67 G CA -0.039 45.109 45.100 0.079 0.000 0.999 67 G HN 0.407 nan 8.290 nan 0.000 0.576 68 L N 0.232 121.494 121.223 0.065 0.000 2.617 68 L HA 0.423 4.763 4.340 -0.001 0.000 0.259 68 L C -0.671 176.137 176.870 -0.102 0.000 0.995 68 L CA -0.528 54.268 54.840 -0.073 0.000 0.899 68 L CB 1.922 43.883 42.059 -0.163 0.000 1.181 68 L HN 0.170 nan 8.230 nan 0.000 0.437 69 Q N 3.094 122.746 119.800 -0.247 0.000 2.256 69 Q HA 0.750 5.090 4.340 -0.001 0.000 0.254 69 Q C -0.884 174.958 176.000 -0.264 0.000 0.916 69 Q CA -0.362 55.082 55.803 -0.599 0.000 0.932 69 Q CB 1.768 30.084 28.738 -0.703 0.000 1.207 69 Q HN 0.711 nan 8.270 nan 0.000 0.426 70 A N 4.096 126.761 122.820 -0.259 0.000 2.343 70 A HA 0.639 4.958 4.320 -0.001 0.000 0.316 70 A C -1.552 175.905 177.584 -0.211 0.000 1.104 70 A CA -0.560 51.451 52.037 -0.044 0.000 0.768 70 A CB 0.672 19.651 19.000 -0.035 0.000 1.213 70 A HN 0.734 nan 8.150 nan 0.000 0.456 71 F N 2.512 122.464 119.950 0.003 0.000 2.308 71 F HA 0.455 4.982 4.527 -0.001 0.000 0.370 71 F C -0.215 175.618 175.800 0.055 0.000 1.100 71 F CA -0.305 57.723 58.000 0.047 0.000 1.108 71 F CB 1.184 40.193 39.000 0.015 0.000 1.293 71 F HN 0.325 nan 8.300 nan 0.000 0.478 72 I N 3.894 124.636 120.570 0.286 0.000 2.365 72 I HA 0.341 4.510 4.170 -0.001 0.000 0.291 72 I C 0.020 176.291 176.117 0.256 0.000 1.004 72 I CA -0.430 61.035 61.300 0.276 0.000 1.311 72 I CB 0.980 39.203 38.000 0.372 0.000 1.401 72 I HN 0.369 nan 8.210 nan 0.000 0.491 73 R N 5.184 125.794 120.500 0.183 0.000 2.229 73 R HA 0.672 5.012 4.340 -0.001 0.000 0.332 73 R C -1.127 175.253 176.300 0.133 0.000 0.989 73 R CA -0.600 55.593 56.100 0.156 0.000 0.842 73 R CB 1.306 31.663 30.300 0.096 0.000 1.119 73 R HN 0.380 nan 8.270 nan 0.000 0.456 74 V N 1.136 121.141 119.914 0.151 0.000 2.815 74 V HA 0.441 4.561 4.120 -0.001 0.000 0.314 74 V C -0.122 175.994 176.094 0.037 0.000 1.064 74 V CA -0.821 61.522 62.300 0.071 0.000 0.952 74 V CB 2.055 33.895 31.823 0.028 0.000 1.020 74 V HN 0.662 nan 8.190 nan 0.000 0.439 75 S N 3.147 118.823 115.700 -0.039 0.000 2.519 75 S HA 0.678 5.148 4.470 -0.001 0.000 0.309 75 S C -0.850 173.668 174.600 -0.136 0.000 1.100 75 S CA -0.556 57.621 58.200 -0.037 0.000 1.059 75 S CB 0.509 63.698 63.200 -0.018 0.000 1.008 75 S HN 0.466 nan 8.310 nan 0.000 0.478 76 I N 4.522 125.013 120.570 -0.131 0.000 2.392 76 I HA 0.390 4.560 4.170 -0.001 0.000 0.295 76 I C 0.786 176.846 176.117 -0.096 0.000 0.985 76 I CA -0.647 60.520 61.300 -0.223 0.000 1.221 76 I CB 1.408 39.230 38.000 -0.297 0.000 1.366 76 I HN 0.658 nan 8.210 nan 0.000 0.467 77 R N 3.825 124.269 120.500 -0.094 0.000 2.537 77 R HA 0.069 4.409 4.340 -0.001 0.000 0.280 77 R C 0.483 176.773 176.300 -0.018 0.000 1.058 77 R CA -0.374 55.703 56.100 -0.038 0.000 1.057 77 R CB 0.639 30.926 30.300 -0.023 0.000 0.973 77 R HN 0.339 nan 8.270 nan 0.000 0.438 78 K N 3.168 123.569 120.400 0.001 0.000 2.228 78 K HA 0.229 4.549 4.320 -0.001 0.000 0.284 78 K C -1.196 175.417 176.600 0.020 0.000 1.088 78 K CA 0.212 56.506 56.287 0.013 0.000 0.941 78 K CB 0.300 32.808 32.500 0.013 0.000 1.158 78 K HN 0.702 nan 8.250 nan 0.000 0.438 79 A N 3.369 126.205 122.820 0.026 0.000 2.593 79 A HA 0.294 4.614 4.320 -0.001 0.000 0.290 79 A C 0.413 178.023 177.584 0.043 0.000 1.126 79 A CA -0.693 51.367 52.037 0.037 0.000 0.695 79 A CB 1.263 20.294 19.000 0.051 0.000 1.290 79 A HN 0.547 nan 8.150 nan 0.000 0.414 80 K N -0.246 120.182 120.400 0.047 0.000 2.057 80 K HA -0.085 4.235 4.320 -0.001 0.000 0.206 80 K C 0.460 177.095 176.600 0.058 0.000 1.050 80 K CA 2.344 58.659 56.287 0.046 0.000 0.935 80 K CB 0.118 32.642 32.500 0.040 0.000 0.715 80 K HN 0.576 nan 8.250 nan 0.000 0.439 81 D N -0.707 119.741 120.400 0.079 0.000 2.427 81 D HA 0.269 4.908 4.640 -0.001 0.000 0.224 81 D C 0.466 176.839 176.300 0.122 0.000 1.157 81 D CA 0.283 54.347 54.000 0.107 0.000 0.828 81 D CB 0.675 41.555 40.800 0.134 0.000 0.974 81 D HN 0.324 nan 8.370 nan 0.000 0.498 82 A N 0.319 123.182 122.820 0.072 0.000 1.974 82 A HA 0.046 4.366 4.320 -0.001 0.000 0.219 82 A C 1.993 179.596 177.584 0.032 0.000 1.479 82 A CA 0.241 52.292 52.037 0.023 0.000 0.615 82 A CB -0.066 18.934 19.000 0.000 0.000 1.130 82 A HN 0.080 nan 8.150 nan 0.000 0.497 83 R N -0.082 120.443 120.500 0.040 0.000 2.211 83 R HA -0.143 4.197 4.340 -0.001 0.000 0.240 83 R C 1.778 178.131 176.300 0.088 0.000 1.144 83 R CA 1.489 57.631 56.100 0.070 0.000 0.992 83 R CB -0.283 30.096 30.300 0.131 0.000 0.869 83 R HN 0.539 nan 8.270 nan 0.000 0.462 84 E N 0.736 120.981 120.200 0.074 0.000 2.008 84 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 84 E C 1.611 178.242 176.600 0.053 0.000 0.986 84 E CA 1.071 57.506 56.400 0.058 0.000 0.807 84 E CB -0.322 29.409 29.700 0.052 0.000 0.766 84 E HN 0.117 nan 8.360 nan 0.000 0.450 85 D N -0.054 120.403 120.400 0.095 0.000 2.133 85 D HA -0.207 4.432 4.640 -0.001 0.000 0.192 85 D C 1.785 178.170 176.300 0.142 0.000 1.001 85 D CA 0.957 55.045 54.000 0.146 0.000 0.844 85 D CB -0.454 40.500 40.800 0.257 0.000 0.944 85 D HN 0.116 nan 8.370 nan 0.000 0.447 86 F N 1.310 121.199 119.950 -0.102 0.000 2.126 86 F HA -0.173 4.354 4.527 -0.001 0.000 0.299 86 F C 2.213 177.790 175.800 -0.373 0.000 1.096 86 F CA 1.662 59.391 58.000 -0.453 0.000 1.255 86 F CB -0.310 38.338 39.000 -0.586 0.000 0.997 86 F HN -0.048 nan 8.300 nan 0.000 0.479 87 A N 0.306 123.017 122.820 -0.182 0.000 1.908 87 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 87 A C 2.377 179.781 177.584 -0.300 0.000 1.181 87 A CA 1.860 53.766 52.037 -0.218 0.000 0.627 87 A CB -1.539 17.444 19.000 -0.029 0.000 0.818 87 A HN 0.507 nan 8.150 nan 0.000 0.445 88 A N -0.722 121.959 122.820 -0.232 0.000 1.968 88 A HA 0.042 4.361 4.320 -0.001 0.000 0.217 88 A C 2.395 179.758 177.584 -0.368 0.000 1.169 88 A CA 1.804 53.708 52.037 -0.222 0.000 0.638 88 A CB -0.585 18.343 19.000 -0.120 0.000 0.812 88 A HN 0.467 nan 8.150 nan 0.000 0.446 89 S N -0.152 115.232 115.700 -0.527 0.000 2.345 89 S HA -0.104 4.365 4.470 -0.001 0.000 0.219 89 S C 1.852 175.558 174.600 -1.490 0.000 1.031 89 S CA 1.257 58.914 58.200 -0.906 0.000 0.984 89 S CB -0.625 62.085 63.200 -0.818 0.000 0.874 89 S HN 0.304 nan 8.310 nan 0.000 0.451 90 V N 2.499 121.569 119.914 -1.407 0.000 2.380 90 V HA -0.251 3.868 4.120 -0.001 0.000 0.251 90 V C 2.406 178.231 176.094 -0.447 0.000 1.063 90 V CA 1.790 63.556 62.300 -0.890 0.000 1.055 90 V CB -0.775 30.633 31.823 -0.692 0.000 0.657 90 V HN 0.382 nan 8.190 nan 0.000 0.455 91 R N -0.032 120.217 120.500 -0.418 0.000 2.152 91 R HA -0.078 4.261 4.340 -0.001 0.000 0.232 91 R C 1.815 178.005 176.300 -0.184 0.000 1.117 91 R CA 0.939 56.899 56.100 -0.234 0.000 0.981 91 R CB -0.164 30.018 30.300 -0.196 0.000 0.870 91 R HN 0.491 nan 8.270 nan 0.000 0.451 92 K N -0.669 119.563 120.400 -0.281 0.000 2.397 92 K HA 0.050 4.370 4.320 -0.001 0.000 0.202 92 K C -0.679 175.941 176.600 0.034 0.000 1.022 92 K CA -0.154 56.046 56.287 -0.144 0.000 1.141 92 K CB 0.592 32.996 32.500 -0.159 0.000 0.857 92 K HN 0.052 nan 8.250 nan 0.000 0.514 93 W N 1.848 123.145 121.300 -0.005 0.000 2.298 93 W HA 0.262 4.922 4.660 -0.001 0.000 0.327 93 W C -2.223 174.283 176.519 -0.021 0.000 0.988 93 W CA -2.987 54.384 57.345 0.042 0.000 1.448 93 W CB 0.632 30.179 29.460 0.145 0.000 1.243 93 W HN -0.038 nan 8.180 nan 0.000 0.388 94 P HA -0.257 nan 4.420 nan 0.000 0.216 94 P C 1.644 178.913 177.300 -0.052 0.000 1.150 94 P CA 2.230 65.350 63.100 0.033 0.000 0.843 94 P CB 0.294 32.000 31.700 0.011 0.000 0.787 95 E N -0.519 119.589 120.200 -0.154 0.000 2.268 95 E HA -0.063 4.286 4.350 -0.001 0.000 0.195 95 E C 0.367 176.754 176.600 -0.355 0.000 0.995 95 E CA 0.696 56.847 56.400 -0.416 0.000 0.836 95 E CB -0.774 28.410 29.700 -0.860 0.000 0.763 95 E HN 0.091 nan 8.360 nan 0.000 0.491 96 V N 2.745 122.583 119.914 -0.128 0.000 2.334 96 V HA 0.003 4.122 4.120 -0.001 0.000 0.267 96 V C 1.068 177.183 176.094 0.036 0.000 1.040 96 V CA -0.279 62.028 62.300 0.012 0.000 0.866 96 V CB 0.971 32.912 31.823 0.197 0.000 1.019 96 V HN 0.047 nan 8.190 nan 0.000 0.468 97 L N 3.983 125.233 121.223 0.046 0.000 1.993 97 L HA 0.079 4.419 4.340 -0.001 0.000 0.206 97 L C 1.253 178.137 176.870 0.023 0.000 1.074 97 L CA 1.583 56.455 54.840 0.053 0.000 0.746 97 L CB -0.400 41.731 42.059 0.120 0.000 0.896 97 L HN 0.597 nan 8.230 nan 0.000 0.435 98 S N -2.351 113.367 115.700 0.030 0.000 2.607 98 S HA 0.586 5.055 4.470 -0.001 0.000 0.303 98 S C -1.023 173.509 174.600 -0.113 0.000 1.086 98 S CA -0.706 57.447 58.200 -0.079 0.000 0.995 98 S CB 2.453 65.683 63.200 0.050 0.000 1.084 98 S HN 0.282 nan 8.310 nan 0.000 0.507 99 C N 2.726 121.792 119.300 -0.390 0.000 2.752 99 C HA 0.732 5.191 4.460 -0.001 0.000 0.360 99 C C -2.161 172.589 174.990 -0.401 0.000 1.081 99 C CA -0.728 58.192 59.018 -0.163 0.000 1.272 99 C CB -0.595 27.151 27.740 0.009 0.000 1.754 99 C HN 0.783 nan 8.230 nan 0.000 0.483 100 F N 4.134 124.226 119.950 0.236 0.000 2.547 100 F HA 0.654 5.181 4.527 -0.001 0.000 0.316 100 F C 0.543 176.373 175.800 0.051 0.000 1.121 100 F CA -0.390 57.693 58.000 0.139 0.000 0.911 100 F CB 1.755 40.813 39.000 0.097 0.000 1.179 100 F HN 0.801 nan 8.300 nan 0.000 0.443 101 A N 4.741 127.601 122.820 0.066 0.000 2.310 101 A HA 0.676 4.995 4.320 -0.001 0.000 0.300 101 A C -0.777 176.744 177.584 -0.104 0.000 1.269 101 A CA -0.320 51.520 52.037 -0.328 0.000 0.909 101 A CB -0.478 18.276 19.000 -0.409 0.000 1.144 101 A HN 0.691 nan 8.150 nan 0.000 0.540 102 L N 1.090 122.249 121.223 -0.105 0.000 2.303 102 L HA 0.921 5.260 4.340 -0.001 0.000 0.266 102 L C 0.451 177.278 176.870 -0.071 0.000 1.011 102 L CA -0.570 54.242 54.840 -0.047 0.000 0.818 102 L CB 0.923 42.978 42.059 -0.007 0.000 1.326 102 L HN 0.528 nan 8.230 nan 0.000 0.435 103 T N -1.870 112.652 114.554 -0.053 0.000 2.816 103 T HA 0.770 5.120 4.350 -0.001 0.000 0.282 103 T C 0.575 175.251 174.700 -0.040 0.000 0.993 103 T CA 0.122 62.193 62.100 -0.048 0.000 0.994 103 T CB 0.760 69.603 68.868 -0.041 0.000 1.025 103 T HN 2.059 nan 8.240 nan 0.000 0.529 104 G N 0.958 109.738 108.800 -0.034 0.000 2.548 104 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.208 104 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.208 104 G C 0.470 175.357 174.900 -0.023 0.000 1.308 104 G CA 0.187 45.271 45.100 -0.028 0.000 0.924 104 G HN 1.005 nan 8.290 nan 0.000 0.540 105 E N -0.831 119.359 120.200 -0.017 0.000 2.208 105 E HA 0.019 4.369 4.350 -0.001 0.000 0.193 105 E C 0.907 177.505 176.600 -0.003 0.000 0.988 105 E CA 1.425 57.819 56.400 -0.010 0.000 0.828 105 E CB -0.256 29.438 29.700 -0.009 0.000 0.763 105 E HN 0.462 nan 8.360 nan 0.000 0.478 106 T N 2.089 116.643 114.554 0.000 0.000 2.817 106 T HA 0.082 4.432 4.350 -0.001 0.000 0.293 106 T C -0.128 174.570 174.700 -0.003 0.000 0.964 106 T CA -0.457 61.654 62.100 0.019 0.000 1.085 106 T CB 1.431 70.323 68.868 0.040 0.000 0.921 106 T HN 0.008 nan 8.240 nan 0.000 0.502 107 D N 1.027 121.436 120.400 0.015 0.000 2.110 107 D HA 0.044 4.684 4.640 -0.001 0.000 0.202 107 D C -0.164 176.002 176.300 -0.223 0.000 0.975 107 D CA 1.494 55.461 54.000 -0.055 0.000 0.839 107 D CB 0.062 40.922 40.800 0.100 0.000 0.996 107 D HN 0.576 nan 8.370 nan 0.000 0.464 108 Y N -0.823 119.501 120.300 0.040 0.000 2.477 108 Y HA 0.478 5.028 4.550 -0.000 0.000 0.347 108 Y C -0.777 175.221 175.900 0.164 0.000 0.981 108 Y CA -1.291 56.877 58.100 0.112 0.000 1.033 108 Y CB 2.117 40.637 38.460 0.100 0.000 1.245 108 Y HN -0.223 nan 8.280 nan 0.000 0.455 109 L N 4.055 125.499 121.223 0.369 0.000 2.362 109 L HA 0.739 5.078 4.340 -0.001 0.000 0.275 109 L C -2.022 175.099 176.870 0.418 0.000 0.998 109 L CA -0.565 54.494 54.840 0.366 0.000 0.820 109 L CB 1.123 43.384 42.059 0.337 0.000 1.270 109 L HN 0.546 nan 8.230 nan 0.000 0.415 110 L N 4.160 125.612 121.223 0.382 0.000 2.362 110 L HA 0.591 4.931 4.340 -0.001 0.000 0.271 110 L C -0.504 176.497 176.870 0.218 0.000 1.002 110 L CA -0.067 54.963 54.840 0.317 0.000 0.818 110 L CB 1.924 44.197 42.059 0.356 0.000 1.298 110 L HN 0.672 nan 8.230 nan 0.000 0.420 111 Q N 2.228 122.088 119.800 0.099 0.000 2.341 111 Q HA 0.839 5.179 4.340 -0.001 0.000 0.268 111 Q C -1.534 174.403 176.000 -0.105 0.000 1.013 111 Q CA -0.562 55.132 55.803 -0.182 0.000 0.798 111 Q CB 1.756 30.442 28.738 -0.087 0.000 1.253 111 Q HN 0.777 nan 8.270 nan 0.000 0.457 112 A N 3.769 126.477 122.820 -0.187 0.000 2.515 112 A HA 0.769 5.088 4.320 -0.001 0.000 0.298 112 A C -1.849 175.592 177.584 -0.238 0.000 1.059 112 A CA -0.531 51.450 52.037 -0.093 0.000 0.698 112 A CB 1.068 20.129 19.000 0.102 0.000 1.289 112 A HN 0.688 nan 8.150 nan 0.000 0.404 113 F N 0.492 120.235 119.950 -0.346 0.000 2.480 113 F HA 0.806 5.332 4.527 -0.001 0.000 0.329 113 F C -0.513 174.924 175.800 -0.604 0.000 1.091 113 F CA -0.131 57.713 58.000 -0.259 0.000 0.972 113 F CB 1.952 40.830 39.000 -0.204 0.000 1.150 113 F HN 0.498 nan 8.300 nan 0.000 0.467 114 F N 0.057 120.035 119.950 0.048 0.000 2.613 114 F HA 0.303 4.830 4.527 -0.001 0.000 0.310 114 F C 0.919 176.711 175.800 -0.013 0.000 1.085 114 F CA -0.777 57.217 58.000 -0.010 0.000 0.945 114 F CB 1.848 40.834 39.000 -0.023 0.000 1.298 114 F HN 0.309 nan 8.300 nan 0.000 0.455 115 T N -0.103 114.540 114.554 0.149 0.000 2.770 115 T HA -0.037 4.312 4.350 -0.001 0.000 0.263 115 T C -0.205 174.515 174.700 0.034 0.000 1.039 115 T CA 1.750 63.888 62.100 0.063 0.000 1.142 115 T CB -0.271 68.613 68.868 0.027 0.000 0.868 115 T HN 0.744 nan 8.240 nan 0.000 0.435 119 A N 0.630 123.342 122.820 -0.179 0.000 1.892 119 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 119 A C 1.990 179.646 177.584 0.120 0.000 1.188 119 A CA 1.851 53.838 52.037 -0.082 0.000 0.631 119 A CB -1.190 17.861 19.000 0.085 0.000 0.822 119 A HN 0.431 nan 8.150 nan 0.000 0.447 120 F N 0.982 120.852 119.950 -0.133 0.000 2.065 120 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 120 F C 2.769 178.537 175.800 -0.054 0.000 1.112 120 F CA 1.858 59.600 58.000 -0.429 0.000 1.212 120 F CB -0.804 37.772 39.000 -0.707 0.000 0.975 120 F HN 0.241 nan 8.300 nan 0.000 0.476 121 S N -0.639 115.065 115.700 0.005 0.000 2.368 121 S HA -0.313 4.156 4.470 -0.001 0.000 0.226 121 S C 2.115 176.754 174.600 0.065 0.000 1.044 121 S CA 1.995 60.209 58.200 0.022 0.000 1.062 121 S CB -0.812 62.473 63.200 0.141 0.000 0.931 121 S HN 0.676 nan 8.310 nan 0.000 0.440 122 H N -1.568 117.483 119.070 -0.031 0.000 2.352 122 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 122 H C 2.045 177.349 175.328 -0.039 0.000 1.097 122 H CA 1.525 57.563 56.048 -0.016 0.000 1.311 122 H CB -0.305 29.480 29.762 0.038 0.000 1.377 122 H HN 0.508 nan 8.280 nan 0.000 0.504 123 F N 1.700 121.632 119.950 -0.030 0.000 2.026 123 F HA -0.265 4.262 4.527 -0.000 0.000 0.296 123 F C 2.376 178.004 175.800 -0.286 0.000 1.133 123 F CA 1.406 59.324 58.000 -0.138 0.000 1.188 123 F CB -0.793 38.230 39.000 0.039 0.000 0.968 123 F HN -0.173 nan 8.300 nan 0.000 0.476 124 V N 0.980 120.621 119.914 -0.454 0.000 2.255 124 V HA -0.336 3.783 4.120 -0.001 0.000 0.247 124 V C 2.555 178.435 176.094 -0.356 0.000 1.051 124 V CA 2.259 64.246 62.300 -0.521 0.000 1.018 124 V CB -0.993 30.502 31.823 -0.546 0.000 0.641 124 V HN 0.428 nan 8.190 nan 0.000 0.445 125 L N -0.095 120.984 121.223 -0.240 0.000 2.027 125 L HA -0.158 4.182 4.340 -0.001 0.000 0.206 125 L C 2.220 178.992 176.870 -0.162 0.000 1.074 125 L CA 1.658 56.404 54.840 -0.156 0.000 0.745 125 L CB -0.589 41.410 42.059 -0.100 0.000 0.898 125 L HN 0.371 nan 8.230 nan 0.000 0.433 126 D N -2.344 117.948 120.400 -0.180 0.000 2.333 126 D HA -0.072 4.568 4.640 -0.001 0.000 0.208 126 D C 1.839 178.027 176.300 -0.187 0.000 0.984 126 D CA 1.095 55.004 54.000 -0.152 0.000 0.873 126 D CB 0.565 41.292 40.800 -0.121 0.000 0.935 126 D HN 0.243 nan 8.370 nan 0.000 0.521 127 T N -1.038 113.307 114.554 -0.347 0.000 3.340 127 T HA 0.023 4.372 4.350 -0.001 0.000 0.272 127 T C 1.399 175.769 174.700 -0.550 0.000 0.965 127 T CA -0.165 61.673 62.100 -0.437 0.000 1.040 127 T CB -0.432 68.076 68.868 -0.599 0.000 1.183 127 T HN -0.048 nan 8.240 nan 0.000 0.478 128 L N 1.705 122.410 121.223 -0.864 0.000 2.005 128 L HA 0.398 4.737 4.340 -0.001 0.000 0.207 128 L C 2.110 178.898 176.870 -0.136 0.000 1.072 128 L CA 1.823 56.313 54.840 -0.583 0.000 0.744 128 L CB -0.616 41.059 42.059 -0.639 0.000 0.895 128 L HN 0.354 nan 8.230 nan 0.000 0.433 129 L N -1.213 119.912 121.223 -0.163 0.000 2.291 129 L HA -0.069 4.270 4.340 -0.001 0.000 0.214 129 L C 2.503 179.373 176.870 -0.000 0.000 1.120 129 L CA 0.952 55.760 54.840 -0.054 0.000 0.799 129 L CB -0.407 41.609 42.059 -0.073 0.000 0.925 129 L HN 0.319 nan 8.230 nan 0.000 0.446 130 S N -1.608 114.081 115.700 -0.018 0.000 2.453 130 S HA -0.120 4.350 4.470 -0.001 0.000 0.231 130 S C 1.095 175.767 174.600 0.120 0.000 1.005 130 S CA 0.008 58.223 58.200 0.025 0.000 0.949 130 S CB -0.306 62.885 63.200 -0.016 0.000 0.774 130 S HN 0.371 nan 8.310 nan 0.000 0.510 131 H N 2.092 121.222 119.070 0.100 0.000 2.928 131 H HA -0.009 4.547 4.556 -0.000 0.000 0.338 131 H C 1.698 177.106 175.328 0.133 0.000 1.047 131 H CA 1.088 57.251 56.048 0.191 0.000 1.435 131 H CB 0.482 30.430 29.762 0.310 0.000 1.428 131 H HN 0.539 nan 8.280 nan 0.000 0.590 132 H N 3.076 122.174 119.070 0.046 0.000 2.462 132 H HA -0.040 4.516 4.556 -0.000 0.000 0.292 132 H C 1.665 177.103 175.328 0.183 0.000 1.049 132 H CA 1.005 57.099 56.048 0.078 0.000 1.334 132 H CB -0.464 29.286 29.762 -0.020 0.000 1.404 132 H HN 0.668 nan 8.280 nan 0.000 0.544 133 G N 1.493 110.197 108.800 -0.161 0.000 2.421 133 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.217 133 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.217 133 G C 0.575 175.407 174.900 -0.114 0.000 1.143 133 G CA 0.410 45.424 45.100 -0.143 0.000 0.784 133 G HN 0.265 nan 8.290 nan 0.000 0.541 134 V N 1.499 121.398 119.914 -0.025 0.000 2.421 134 V HA 0.041 4.160 4.120 -0.001 0.000 0.271 134 V C 1.332 177.395 176.094 -0.051 0.000 1.031 134 V CA 0.338 62.574 62.300 -0.106 0.000 1.032 134 V CB 1.043 32.868 31.823 0.003 0.000 1.009 134 V HN 0.483 nan 8.190 nan 0.000 0.477 135 Q N 3.166 122.918 119.800 -0.080 0.000 2.089 135 Q HA 0.010 4.349 4.340 -0.001 0.000 0.195 135 Q C 0.455 176.439 176.000 -0.027 0.000 0.963 135 Q CA 0.963 56.743 55.803 -0.038 0.000 0.834 135 Q CB 0.521 29.235 28.738 -0.039 0.000 0.906 135 Q HN 0.819 nan 8.270 nan 0.000 0.452 136 D N -1.283 119.096 120.400 -0.035 0.000 2.859 136 D HA 0.525 5.165 4.640 -0.001 0.000 0.223 136 D C -1.986 174.311 176.300 -0.005 0.000 1.218 136 D CA -0.336 53.656 54.000 -0.014 0.000 0.850 136 D CB 2.172 42.968 40.800 -0.007 0.000 1.656 136 D HN 0.203 nan 8.370 nan 0.000 0.484 137 A N 2.751 125.578 122.820 0.013 0.000 2.371 137 A HA 0.719 5.039 4.320 -0.001 0.000 0.311 137 A C -1.136 176.479 177.584 0.051 0.000 1.068 137 A CA -0.593 51.469 52.037 0.043 0.000 0.744 137 A CB 1.439 20.464 19.000 0.041 0.000 1.239 137 A HN 0.428 nan 8.150 nan 0.000 0.435 138 Q N 1.581 121.421 119.800 0.066 0.000 2.444 138 Q HA 0.440 4.779 4.340 -0.001 0.000 0.251 138 Q C -0.954 175.067 176.000 0.034 0.000 0.939 138 Q CA -0.433 55.395 55.803 0.041 0.000 0.740 138 Q CB 1.981 30.731 28.738 0.020 0.000 1.308 138 Q HN 0.816 nan 8.270 nan 0.000 0.461 139 S N 0.475 116.177 115.700 0.003 0.000 2.537 139 S HA 0.799 5.269 4.470 -0.001 0.000 0.301 139 S C 0.030 174.357 174.600 -0.454 0.000 1.092 139 S CA -0.644 57.493 58.200 -0.103 0.000 1.048 139 S CB 1.854 65.110 63.200 0.093 0.000 1.053 139 S HN 0.519 nan 8.310 nan 0.000 0.501 140 S N 0.912 116.306 115.700 -0.509 0.000 2.715 140 S HA 0.898 5.367 4.470 -0.001 0.000 0.307 140 S C -1.318 172.805 174.600 -0.794 0.000 1.119 140 S CA -0.793 57.022 58.200 -0.643 0.000 0.937 140 S CB 0.506 63.568 63.200 -0.230 0.000 1.150 140 S HN 0.589 nan 8.310 nan 0.000 0.521 141 F N -0.339 119.587 119.950 -0.039 0.000 2.576 141 F HA 0.517 5.043 4.527 -0.001 0.000 0.313 141 F C -0.481 175.323 175.800 0.007 0.000 1.078 141 F CA -1.402 56.556 58.000 -0.070 0.000 0.921 141 F CB 1.732 40.632 39.000 -0.168 0.000 1.232 141 F HN 0.409 nan 8.300 nan 0.000 0.459 142 V N 4.201 124.254 119.914 0.231 0.000 2.439 142 V HA 0.086 4.205 4.120 -0.001 0.000 0.271 142 V C 1.033 177.192 176.094 0.109 0.000 1.040 142 V CA 0.030 62.432 62.300 0.169 0.000 1.002 142 V CB 0.451 32.379 31.823 0.176 0.000 1.000 142 V HN 0.769 nan 8.190 nan 0.000 0.477 143 L N 3.290 124.565 121.223 0.086 0.000 2.162 143 L HA 0.192 4.532 4.340 -0.001 0.000 0.205 143 L C 1.130 178.031 176.870 0.052 0.000 1.086 143 L CA 1.114 55.989 54.840 0.059 0.000 0.778 143 L CB 0.035 42.122 42.059 0.046 0.000 0.928 143 L HN 0.599 nan 8.230 nan 0.000 0.446 144 K N 0.242 120.678 120.400 0.059 0.000 2.557 144 K HA 0.141 4.460 4.320 -0.001 0.000 0.257 144 K C -1.292 175.351 176.600 0.072 0.000 0.933 144 K CA -0.474 55.846 56.287 0.056 0.000 0.820 144 K CB 2.020 34.544 32.500 0.040 0.000 1.330 144 K HN -0.170 nan 8.250 nan 0.000 0.432 145 E N 6.349 126.597 120.200 0.079 0.000 2.042 145 E HA 0.114 4.463 4.350 -0.001 0.000 0.260 145 E C 0.882 177.535 176.600 0.087 0.000 0.975 145 E CA -0.493 55.969 56.400 0.104 0.000 0.799 145 E CB 0.419 30.187 29.700 0.114 0.000 1.131 145 E HN 0.506 nan 8.360 nan 0.000 0.423 146 I N 3.110 123.725 120.570 0.076 0.000 2.394 146 I HA -0.075 4.095 4.170 -0.001 0.000 0.251 146 I C 0.943 177.100 176.117 0.067 0.000 1.136 146 I CA 1.338 62.673 61.300 0.057 0.000 1.425 146 I CB -1.016 37.008 38.000 0.039 0.000 1.079 146 I HN 0.480 nan 8.210 nan 0.000 0.425 147 K N -0.030 120.426 120.400 0.094 0.000 2.583 147 K HA 0.289 4.609 4.320 -0.001 0.000 0.260 147 K C -1.637 175.061 176.600 0.163 0.000 0.931 147 K CA -0.541 55.806 56.287 0.101 0.000 0.849 147 K CB 1.546 34.080 32.500 0.057 0.000 1.347 147 K HN 0.097 nan 8.250 nan 0.000 0.425 148 H N 1.266 120.373 119.070 0.062 0.000 3.149 148 H HA 0.348 4.904 4.556 -0.001 0.000 0.334 148 H C -2.054 173.312 175.328 0.063 0.000 1.000 148 H CA -0.181 55.913 56.048 0.077 0.000 1.415 148 H CB 1.977 31.800 29.762 0.102 0.000 1.819 148 H HN 0.620 nan 8.280 nan 0.000 0.486 149 T N 2.285 116.760 114.554 -0.133 0.000 2.900 149 T HA 0.204 4.553 4.350 -0.001 0.000 0.303 149 T C 1.078 175.714 174.700 -0.107 0.000 1.142 149 T CA 0.131 62.216 62.100 -0.026 0.000 1.007 149 T CB 1.462 70.336 68.868 0.010 0.000 1.156 149 T HN 0.742 nan 8.240 nan 0.000 0.490 150 T N 0.433 114.984 114.554 -0.006 0.000 3.035 150 T HA 0.179 4.528 4.350 -0.001 0.000 0.259 150 T C 0.823 175.527 174.700 0.007 0.000 1.078 150 T CA 0.239 62.342 62.100 0.004 0.000 1.132 150 T CB -0.223 68.677 68.868 0.053 0.000 0.900 150 T HN 0.477 nan 8.240 nan 0.000 0.480 151 S N 2.579 118.287 115.700 0.014 0.000 2.509 151 S HA 0.312 4.781 4.470 -0.001 0.000 0.287 151 S C 0.317 174.926 174.600 0.015 0.000 1.248 151 S CA -0.427 57.786 58.200 0.021 0.000 1.089 151 S CB -0.117 63.098 63.200 0.026 0.000 0.900 151 S HN 0.402 nan 8.310 nan 0.000 0.496 152 L N 5.285 126.522 121.223 0.024 0.000 2.464 152 L HA 0.327 4.667 4.340 -0.001 0.000 0.264 152 L C -1.668 175.231 176.870 0.048 0.000 1.199 152 L CA -1.772 53.086 54.840 0.030 0.000 0.818 152 L CB 0.006 42.091 42.059 0.044 0.000 1.102 152 L HN 0.372 nan 8.230 nan 0.000 0.473 153 P HA 0.224 nan 4.420 nan 0.000 0.282 153 P C -0.318 177.093 177.300 0.184 0.000 1.249 153 P CA -0.302 62.852 63.100 0.090 0.000 0.806 153 P CB 1.505 33.246 31.700 0.067 0.000 0.984 154 L N 1.395 122.700 121.223 0.136 0.000 3.410 154 L HA 0.211 4.551 4.340 -0.001 0.000 0.309 154 L C 1.477 178.297 176.870 -0.084 0.000 1.254 154 L CA -0.084 54.775 54.840 0.032 0.000 1.048 154 L CB -0.042 42.005 42.059 -0.019 0.000 1.442 154 L HN 0.217 nan 8.230 nan 0.000 0.615 155 N N 0.630 119.358 118.700 0.047 0.000 2.309 155 N HA -0.160 4.580 4.740 -0.001 0.000 0.182 155 N C 1.713 177.223 175.510 0.001 0.000 1.018 155 N CA 1.197 54.256 53.050 0.014 0.000 0.876 155 N CB -0.188 38.326 38.487 0.046 0.000 0.972 155 N HN 0.575 nan 8.380 nan 0.000 0.434 156 H N 0.497 119.566 119.070 -0.001 0.000 2.543 156 H HA 0.012 4.567 4.556 -0.001 0.000 0.286 156 H C 1.538 176.866 175.328 -0.001 0.000 1.037 156 H CA 0.541 56.588 56.048 -0.002 0.000 1.250 156 H CB -0.421 29.338 29.762 -0.003 0.000 1.373 156 H HN 0.223 nan 8.280 nan 0.000 0.580 157 L N 0.610 121.551 121.223 -0.469 0.000 2.567 157 L HA 0.212 4.552 4.340 -0.001 0.000 0.225 157 L C 0.966 177.753 176.870 -0.139 0.000 1.119 157 L CA -0.100 54.551 54.840 -0.315 0.000 0.871 157 L CB 0.149 41.979 42.059 -0.381 0.000 1.036 157 L HN 0.058 nan 8.230 nan 0.000 0.459 158 L N 0.000 121.163 121.223 -0.100 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 158 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 158 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502