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 2p6s_1_D 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 0.000 176.013 176.000 0.022 0.000 1.003 3 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 3 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 4 L N -2.499 118.739 121.223 0.025 0.000 3.170 4 L HA 0.897 5.237 4.340 0.000 0.000 0.286 4 L C -0.903 175.975 176.870 0.013 0.000 1.006 4 L CA -0.348 54.502 54.840 0.017 0.000 0.993 4 L CB 0.812 42.878 42.059 0.011 0.000 1.549 4 L HN 0.275 nan 8.230 nan 0.000 0.387 5 T N -0.626 113.930 114.554 0.002 0.000 2.952 5 T HA 0.850 5.201 4.350 0.000 0.000 0.305 5 T C -0.840 173.849 174.700 -0.018 0.000 1.064 5 T CA -0.688 61.404 62.100 -0.014 0.000 1.008 5 T CB 1.470 70.330 68.868 -0.014 0.000 1.078 5 T HN 0.965 nan 8.240 nan 0.000 0.459 6 L N 0.152 121.358 121.223 -0.029 0.000 2.331 6 L HA 0.840 5.180 4.340 0.000 0.000 0.268 6 L C 0.169 177.025 176.870 -0.025 0.000 1.015 6 L CA -1.077 53.750 54.840 -0.022 0.000 0.807 6 L CB -0.086 41.961 42.059 -0.021 0.000 1.293 6 L HN 0.630 nan 8.230 nan 0.000 0.451 7 D N -0.170 120.220 120.400 -0.017 0.000 2.419 7 D HA 0.007 4.647 4.640 0.000 0.000 0.236 7 D C 1.052 177.340 176.300 -0.019 0.000 1.165 7 D CA 0.340 54.331 54.000 -0.015 0.000 0.882 7 D CB 0.905 41.700 40.800 -0.009 0.000 1.201 7 D HN 0.684 nan 8.370 nan 0.000 0.443 8 K N 0.501 120.891 120.400 -0.018 0.000 2.044 8 K HA -0.203 4.117 4.320 0.000 0.000 0.210 8 K C 1.500 178.090 176.600 -0.017 0.000 1.049 8 K CA 2.044 58.320 56.287 -0.019 0.000 0.927 8 K CB -0.151 32.341 32.500 -0.014 0.000 0.713 8 K HN 0.644 nan 8.250 nan 0.000 0.443 9 T N -1.437 113.110 114.554 -0.012 0.000 3.043 9 T HA -0.053 4.298 4.350 0.000 0.000 0.263 9 T C 1.432 176.128 174.700 -0.008 0.000 1.094 9 T CA 0.896 62.991 62.100 -0.008 0.000 1.127 9 T CB -0.137 68.728 68.868 -0.005 0.000 0.905 9 T HN 0.206 nan 8.240 nan 0.000 0.490 10 D N 1.570 121.965 120.400 -0.010 0.000 2.178 10 D HA -0.011 4.629 4.640 0.000 0.000 0.201 10 D C 1.805 178.098 176.300 -0.013 0.000 0.980 10 D CA 0.591 54.586 54.000 -0.008 0.000 0.842 10 D CB -0.384 40.410 40.800 -0.009 0.000 0.948 10 D HN 0.437 nan 8.370 nan 0.000 0.472 11 I N 0.237 120.793 120.570 -0.023 0.000 2.226 11 I HA -0.244 3.926 4.170 0.000 0.000 0.245 11 I C 2.354 178.459 176.117 -0.019 0.000 1.100 11 I CA 0.936 62.217 61.300 -0.032 0.000 1.374 11 I CB -0.143 37.828 38.000 -0.049 0.000 1.057 11 I HN -0.024 nan 8.210 nan 0.000 0.413 12 K N 0.859 121.251 120.400 -0.013 0.000 2.074 12 K HA -0.203 4.117 4.320 0.000 0.000 0.209 12 K C 2.061 178.663 176.600 0.002 0.000 1.048 12 K CA 1.575 57.859 56.287 -0.005 0.000 0.926 12 K CB -0.331 32.166 32.500 -0.004 0.000 0.713 12 K HN 0.287 nan 8.250 nan 0.000 0.444 13 I N 1.147 121.720 120.570 0.005 0.000 2.194 13 I HA -0.338 3.832 4.170 0.000 0.000 0.246 13 I C 2.153 178.283 176.117 0.021 0.000 1.093 13 I CA 1.429 62.739 61.300 0.016 0.000 1.355 13 I CB -0.259 37.752 38.000 0.017 0.000 1.046 13 I HN 0.126 nan 8.210 nan 0.000 0.413 14 L N -0.539 120.690 121.223 0.010 0.000 2.095 14 L HA -0.165 4.175 4.340 0.000 0.000 0.204 14 L C 2.622 179.496 176.870 0.006 0.000 1.080 14 L CA 1.075 55.919 54.840 0.007 0.000 0.759 14 L CB -0.635 41.421 42.059 -0.006 0.000 0.914 14 L HN 0.241 nan 8.230 nan 0.000 0.439 15 Q N -0.347 119.453 119.800 0.001 0.000 2.084 15 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 15 Q C 2.383 178.388 176.000 0.008 0.000 0.978 15 Q CA 1.574 57.379 55.803 0.002 0.000 0.844 15 Q CB -0.228 28.509 28.738 -0.002 0.000 0.898 15 Q HN 0.392 nan 8.270 nan 0.000 0.426 16 V N 1.153 121.074 119.914 0.013 0.000 2.323 16 V HA -0.230 3.890 4.120 0.000 0.000 0.244 16 V C 2.275 178.386 176.094 0.028 0.000 1.041 16 V CA 1.356 63.666 62.300 0.017 0.000 1.025 16 V CB -0.509 31.323 31.823 0.016 0.000 0.656 16 V HN 0.312 nan 8.190 nan 0.000 0.451 17 L N -0.459 120.789 121.223 0.042 0.000 2.083 17 L HA -0.248 4.092 4.340 0.000 0.000 0.209 17 L C 2.723 179.628 176.870 0.057 0.000 1.083 17 L CA 1.583 56.467 54.840 0.073 0.000 0.752 17 L CB -0.522 41.607 42.059 0.117 0.000 0.899 17 L HN 0.415 nan 8.230 nan 0.000 0.433 18 Q N -0.592 119.223 119.800 0.025 0.000 2.135 18 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 18 Q C 2.059 178.064 176.000 0.008 0.000 0.981 18 Q CA 1.298 57.105 55.803 0.007 0.000 0.856 18 Q CB 0.096 28.832 28.738 -0.003 0.000 0.902 18 Q HN 0.489 nan 8.270 nan 0.000 0.425 19 E N 0.335 120.542 120.200 0.011 0.000 2.075 19 E HA -0.003 4.347 4.350 0.000 0.000 0.190 19 E C 0.152 176.759 176.600 0.012 0.000 0.969 19 E CA 0.660 57.063 56.400 0.005 0.000 0.815 19 E CB 0.039 29.741 29.700 0.004 0.000 0.776 19 E HN 0.237 nan 8.360 nan 0.000 0.457 20 N N 0.213 118.926 118.700 0.021 0.000 2.776 20 N HA 0.236 4.976 4.740 0.000 0.000 0.245 20 N C 0.506 176.043 175.510 0.044 0.000 1.121 20 N CA -0.014 53.051 53.050 0.025 0.000 0.852 20 N CB 1.463 39.960 38.487 0.016 0.000 1.142 20 N HN 0.056 nan 8.380 nan 0.000 0.514 21 G N 0.155 108.993 108.800 0.063 0.000 2.511 21 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 21 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 21 G C 1.203 176.161 174.900 0.098 0.000 1.133 21 G CA 0.182 45.358 45.100 0.126 0.000 0.792 21 G HN 0.349 nan 8.290 nan 0.000 0.539 22 R N -0.195 120.327 120.500 0.036 0.000 2.515 22 R HA 0.361 4.701 4.340 0.000 0.000 0.294 22 R C 0.104 176.391 176.300 -0.023 0.000 1.021 22 R CA -0.391 55.702 56.100 -0.012 0.000 1.081 22 R CB -0.221 30.073 30.300 -0.010 0.000 1.263 22 R HN 0.211 nan 8.270 nan 0.000 0.557 23 L N 1.362 122.580 121.223 -0.008 0.000 2.483 23 L HA 0.023 4.363 4.340 0.000 0.000 0.276 23 L C 0.905 177.760 176.870 -0.027 0.000 1.213 23 L CA 0.309 55.143 54.840 -0.010 0.000 0.843 23 L CB 0.824 42.886 42.059 0.004 0.000 1.107 23 L HN 0.208 nan 8.230 nan 0.000 0.487 24 T N -1.210 113.331 114.554 -0.022 0.000 2.897 24 T HA 0.070 4.420 4.350 0.000 0.000 0.294 24 T C 0.865 175.552 174.700 -0.020 0.000 1.004 24 T CA -0.651 61.433 62.100 -0.027 0.000 1.106 24 T CB 0.968 69.822 68.868 -0.022 0.000 0.949 24 T HN 0.622 nan 8.240 nan 0.000 0.520 25 N N 1.901 120.586 118.700 -0.024 0.000 2.192 25 N HA -0.141 4.599 4.740 0.000 0.000 0.188 25 N C 1.555 177.059 175.510 -0.010 0.000 1.013 25 N CA 1.560 54.601 53.050 -0.016 0.000 0.863 25 N CB -0.535 37.942 38.487 -0.017 0.000 0.990 25 N HN 0.549 nan 8.380 nan 0.000 0.430 26 V N 0.544 120.452 119.914 -0.011 0.000 2.261 26 V HA -0.212 3.908 4.120 0.000 0.000 0.246 26 V C 1.996 178.087 176.094 -0.006 0.000 1.047 26 V CA 1.988 64.284 62.300 -0.008 0.000 1.015 26 V CB -0.641 31.176 31.823 -0.009 0.000 0.642 26 V HN 0.395 nan 8.190 nan 0.000 0.446 27 E N -0.274 119.922 120.200 -0.007 0.000 2.153 27 E HA -0.219 4.132 4.350 0.000 0.000 0.194 27 E C 2.044 178.643 176.600 -0.001 0.000 0.988 27 E CA 1.082 57.480 56.400 -0.004 0.000 0.811 27 E CB -0.181 29.515 29.700 -0.005 0.000 0.746 27 E HN 0.400 nan 8.360 nan 0.000 0.466 28 L N 0.942 122.165 121.223 -0.001 0.000 2.005 28 L HA -0.149 4.191 4.340 0.000 0.000 0.207 28 L C 2.274 179.146 176.870 0.003 0.000 1.072 28 L CA 2.031 56.874 54.840 0.004 0.000 0.744 28 L CB -0.581 41.482 42.059 0.007 0.000 0.895 28 L HN 0.076 nan 8.230 nan 0.000 0.433 29 S N -1.528 114.173 115.700 0.001 0.000 2.465 29 S HA -0.191 4.279 4.470 0.000 0.000 0.241 29 S C 1.622 176.223 174.600 0.000 0.000 1.000 29 S CA 1.322 59.522 58.200 0.001 0.000 0.964 29 S CB -0.647 62.553 63.200 -0.001 0.000 0.763 29 S HN 0.636 nan 8.310 nan 0.000 0.512 30 E N 0.599 120.799 120.200 -0.000 0.000 2.385 30 E HA 0.159 4.510 4.350 0.000 0.000 0.194 30 E C 2.008 178.609 176.600 0.001 0.000 1.013 30 E CA 0.131 56.531 56.400 -0.000 0.000 0.866 30 E CB 0.096 29.795 29.700 -0.001 0.000 0.832 30 E HN 0.494 nan 8.360 nan 0.000 0.500 31 R N 0.172 120.673 120.500 0.002 0.000 2.334 31 R HA 0.045 4.386 4.340 0.000 0.000 0.212 31 R C 1.470 177.771 176.300 0.003 0.000 0.897 31 R CA 0.399 56.500 56.100 0.003 0.000 1.056 31 R CB 0.849 31.152 30.300 0.004 0.000 1.046 31 R HN 0.087 nan 8.270 nan 0.000 0.513 32 V N -4.692 115.223 119.914 0.002 0.000 3.432 32 V HA 0.499 4.619 4.120 0.000 0.000 0.298 32 V C 0.796 176.890 176.094 0.000 0.000 1.464 32 V CA 0.119 62.420 62.300 0.002 0.000 1.046 32 V CB 0.756 32.581 31.823 0.003 0.000 0.887 32 V HN 0.072 nan 8.190 nan 0.000 0.441 33 A N 0.157 122.977 122.820 0.000 0.000 2.860 33 A HA -0.221 4.099 4.320 0.000 0.000 0.267 33 A C 0.058 177.641 177.584 -0.000 0.000 1.421 33 A CA 1.406 53.443 52.037 -0.000 0.000 0.831 33 A CB -2.213 16.786 19.000 -0.001 0.000 1.041 33 A HN 0.800 nan 8.150 nan 0.000 0.623 34 L N -0.049 121.174 121.223 0.000 0.000 2.360 34 L HA 0.595 4.935 4.340 0.000 0.000 0.271 34 L C 1.044 177.914 176.870 -0.000 0.000 1.057 34 L CA -0.021 54.819 54.840 0.000 0.000 0.803 34 L CB 1.649 43.709 42.059 0.002 0.000 1.207 34 L HN 0.525 nan 8.230 nan 0.000 0.445 35 S N 3.461 119.160 115.700 -0.000 0.000 2.558 35 S HA 0.097 4.567 4.470 0.000 0.000 0.288 35 S C -1.607 172.992 174.600 -0.001 0.000 1.318 35 S CA -0.958 57.242 58.200 -0.001 0.000 1.056 35 S CB 0.883 64.083 63.200 -0.001 0.000 0.853 35 S HN 0.486 nan 8.310 nan 0.000 0.505 36 P HA -0.142 nan 4.420 nan 0.000 0.209 36 P C 1.559 178.857 177.300 -0.003 0.000 1.167 36 P CA 1.448 64.546 63.100 -0.002 0.000 0.941 36 P CB -0.155 31.544 31.700 -0.003 0.000 0.787 37 S N -1.481 114.217 115.700 -0.003 0.000 2.395 37 S HA 0.025 4.495 4.470 0.000 0.000 0.225 37 S C -0.817 173.782 174.600 -0.001 0.000 1.027 37 S CA 0.985 59.183 58.200 -0.003 0.000 0.965 37 S CB -1.975 61.223 63.200 -0.003 0.000 0.812 37 S HN 0.074 nan 8.310 nan 0.000 0.482 38 P HA -0.008 nan 4.420 nan 0.000 0.226 38 P C 1.395 178.697 177.300 0.003 0.000 1.146 38 P CA 0.496 63.597 63.100 0.001 0.000 0.773 38 P CB -0.246 31.454 31.700 0.001 0.000 0.772 39 C N -1.433 117.868 119.300 0.002 0.000 2.450 39 C HA 0.021 4.481 4.460 0.000 0.000 0.279 39 C C 2.403 177.397 174.990 0.006 0.000 1.335 39 C CA 0.262 59.282 59.018 0.004 0.000 1.749 39 C CB -1.812 25.930 27.740 0.003 0.000 1.963 39 C HN 0.155 nan 8.230 nan 0.000 0.501 40 L N 0.723 121.947 121.223 0.003 0.000 2.240 40 L HA -0.006 4.334 4.340 0.000 0.000 0.211 40 L C 2.705 179.579 176.870 0.007 0.000 1.106 40 L CA 1.238 56.079 54.840 0.002 0.000 0.793 40 L CB -0.572 41.484 42.059 -0.004 0.000 0.927 40 L HN 0.244 nan 8.230 nan 0.000 0.446 41 R N 0.191 120.694 120.500 0.006 0.000 2.081 41 R HA -0.142 4.198 4.340 0.000 0.000 0.235 41 R C 2.259 178.566 176.300 0.011 0.000 1.131 41 R CA 1.611 57.715 56.100 0.007 0.000 0.960 41 R CB -0.369 29.934 30.300 0.005 0.000 0.856 41 R HN 0.227 nan 8.270 nan 0.000 0.436 42 R N 0.131 120.638 120.500 0.012 0.000 2.075 42 R HA -0.083 4.257 4.340 0.000 0.000 0.232 42 R C 2.174 178.487 176.300 0.023 0.000 1.126 42 R CA 1.303 57.412 56.100 0.014 0.000 0.963 42 R CB -1.005 29.302 30.300 0.012 0.000 0.858 42 R HN 0.268 nan 8.270 nan 0.000 0.435 43 L N 2.056 123.298 121.223 0.030 0.000 2.079 43 L HA -0.136 4.204 4.340 0.000 0.000 0.210 43 L C 2.089 178.987 176.870 0.046 0.000 1.081 43 L CA 1.836 56.706 54.840 0.050 0.000 0.752 43 L CB -0.532 41.562 42.059 0.059 0.000 0.896 43 L HN 0.009 nan 8.230 nan 0.000 0.433 44 K N -1.039 119.379 120.400 0.031 0.000 2.519 44 K HA -0.171 4.149 4.320 0.000 0.000 0.196 44 K C 1.642 178.256 176.600 0.024 0.000 1.041 44 K CA 1.313 57.615 56.287 0.026 0.000 0.954 44 K CB 0.082 32.592 32.500 0.016 0.000 0.774 44 K HN 0.616 nan 8.250 nan 0.000 0.480 45 Q N -0.798 119.015 119.800 0.023 0.000 2.423 45 Q HA 0.112 4.452 4.340 0.000 0.000 0.231 45 Q C 1.788 177.801 176.000 0.021 0.000 0.894 45 Q CA 0.049 55.864 55.803 0.019 0.000 0.938 45 Q CB 0.400 29.146 28.738 0.013 0.000 1.079 45 Q HN 0.207 nan 8.270 nan 0.000 0.552 46 L N 0.561 121.800 121.223 0.027 0.000 2.062 46 L HA -0.038 4.302 4.340 0.000 0.000 0.202 46 L C 2.457 179.344 176.870 0.028 0.000 1.079 46 L CA 1.160 56.015 54.840 0.024 0.000 0.755 46 L CB -0.421 41.654 42.059 0.026 0.000 0.913 46 L HN 0.216 nan 8.230 nan 0.000 0.445 47 E N 0.695 120.925 120.200 0.051 0.000 2.118 47 E HA -0.215 4.135 4.350 0.000 0.000 0.195 47 E C -0.032 176.596 176.600 0.046 0.000 0.992 47 E CA 1.233 57.670 56.400 0.061 0.000 0.804 47 E CB 0.081 29.866 29.700 0.141 0.000 0.741 47 E HN 0.412 nan 8.360 nan 0.000 0.458 48 D N -0.485 119.940 120.400 0.042 0.000 2.801 48 D HA 0.231 4.871 4.640 0.000 0.000 0.232 48 D C -0.059 176.254 176.300 0.022 0.000 1.128 48 D CA 0.442 54.460 54.000 0.031 0.000 1.003 48 D CB 0.991 41.808 40.800 0.028 0.000 1.110 48 D HN 0.261 nan 8.370 nan 0.000 0.477 49 A N -0.450 122.382 122.820 0.019 0.000 1.547 49 A HA 0.560 4.881 4.320 0.000 0.000 0.206 49 A C 1.558 179.149 177.584 0.011 0.000 1.773 49 A CA 0.275 52.320 52.037 0.014 0.000 1.530 49 A CB 0.120 19.127 19.000 0.012 0.000 1.435 49 A HN 0.445 nan 8.150 nan 0.000 0.420 50 G N -0.407 108.397 108.800 0.008 0.000 3.254 50 G HA2 -0.008 3.952 3.960 0.000 0.000 0.219 50 G HA3 -0.008 3.952 3.960 0.000 0.000 0.219 50 G C 0.998 175.894 174.900 -0.006 0.000 0.964 50 G CA 0.309 45.410 45.100 0.002 0.000 0.823 50 G HN 0.378 nan 8.290 nan 0.000 0.579 51 I N 1.121 121.687 120.570 -0.007 0.000 2.090 51 I HA -0.065 4.105 4.170 0.000 0.000 0.236 51 I C 1.288 177.379 176.117 -0.044 0.000 1.064 51 I CA 1.214 62.505 61.300 -0.015 0.000 1.324 51 I CB -0.375 37.620 38.000 -0.009 0.000 1.044 51 I HN -0.026 nan 8.210 nan 0.000 0.399 52 V N 3.319 123.192 119.914 -0.068 0.000 2.415 52 V HA 0.026 4.146 4.120 0.000 0.000 0.267 52 V C 1.372 177.379 176.094 -0.145 0.000 1.042 52 V CA 0.034 62.236 62.300 -0.163 0.000 1.000 52 V CB 0.650 32.329 31.823 -0.240 0.000 1.015 52 V HN 0.421 nan 8.190 nan 0.000 0.478 53 R N 4.486 124.901 120.500 -0.141 0.000 2.075 53 R HA 0.143 4.483 4.340 0.000 0.000 0.220 53 R C 0.516 176.749 176.300 -0.112 0.000 1.118 53 R CA 0.334 56.380 56.100 -0.090 0.000 0.986 53 R CB 0.232 30.502 30.300 -0.050 0.000 0.884 53 R HN 0.760 nan 8.270 nan 0.000 0.439 54 Q N -0.889 118.798 119.800 -0.189 0.000 2.472 54 Q HA 0.303 4.643 4.340 0.000 0.000 0.281 54 Q C -1.797 174.036 176.000 -0.277 0.000 0.997 54 Q CA -1.112 54.599 55.803 -0.154 0.000 0.828 54 Q CB 1.153 29.871 28.738 -0.034 0.000 1.443 54 Q HN 0.145 nan 8.270 nan 0.000 0.390 55 Y N 0.403 120.705 120.300 0.003 0.000 2.328 55 Y HA 0.797 5.347 4.550 0.000 0.000 0.337 55 Y C -0.023 175.876 175.900 -0.002 0.000 1.008 55 Y CA -0.322 57.779 58.100 0.001 0.000 1.129 55 Y CB 2.170 40.630 38.460 -0.001 0.000 1.185 55 Y HN 0.814 nan 8.280 nan 0.000 0.476 56 A N 1.787 124.676 122.820 0.115 0.000 2.539 56 A HA 0.872 5.192 4.320 0.000 0.000 0.296 56 A C -1.252 176.358 177.584 0.044 0.000 1.073 56 A CA -0.840 51.233 52.037 0.061 0.000 0.700 56 A CB 0.923 19.941 19.000 0.030 0.000 1.296 56 A HN 0.812 nan 8.150 nan 0.000 0.405 57 A N 1.797 124.633 122.820 0.025 0.000 2.302 57 A HA 0.605 4.925 4.320 0.000 0.000 0.295 57 A C -0.348 177.234 177.584 -0.003 0.000 1.235 57 A CA -0.225 51.819 52.037 0.011 0.000 0.876 57 A CB -0.375 18.626 19.000 0.003 0.000 1.133 57 A HN 0.763 nan 8.150 nan 0.000 0.533 58 L N 4.082 125.302 121.223 -0.005 0.000 2.265 58 L HA 0.396 4.736 4.340 0.000 0.000 0.288 58 L C -0.275 176.583 176.870 -0.021 0.000 1.058 58 L CA -0.143 54.690 54.840 -0.012 0.000 0.809 58 L CB 0.666 42.716 42.059 -0.014 0.000 1.179 58 L HN 0.587 nan 8.230 nan 0.000 0.429 59 L N 1.803 123.002 121.223 -0.041 0.000 2.332 59 L HA 0.415 4.756 4.340 0.000 0.000 0.269 59 L C 0.514 177.349 176.870 -0.059 0.000 1.016 59 L CA -0.518 54.289 54.840 -0.054 0.000 0.809 59 L CB 1.940 43.952 42.059 -0.078 0.000 1.280 59 L HN 0.536 nan 8.230 nan 0.000 0.447 60 S N 0.988 116.659 115.700 -0.047 0.000 2.439 60 S HA 0.263 4.734 4.470 0.000 0.000 0.282 60 S C -1.744 172.813 174.600 -0.071 0.000 1.170 60 S CA -1.393 56.787 58.200 -0.033 0.000 1.054 60 S CB 1.021 64.216 63.200 -0.008 0.000 0.956 60 S HN 0.321 nan 8.310 nan 0.000 0.490 61 P HA -0.119 nan 4.420 nan 0.000 0.215 61 P C 1.416 178.700 177.300 -0.027 0.000 1.157 61 P CA 0.998 64.009 63.100 -0.147 0.000 0.874 61 P CB 0.136 31.790 31.700 -0.077 0.000 0.790 62 E N -0.199 120.015 120.200 0.023 0.000 2.118 62 E HA -0.163 4.187 4.350 0.000 0.000 0.195 62 E C 2.135 178.740 176.600 0.008 0.000 0.992 62 E CA 1.819 58.236 56.400 0.029 0.000 0.804 62 E CB -0.714 29.009 29.700 0.038 0.000 0.741 62 E HN 0.331 nan 8.360 nan 0.000 0.458 63 S N 0.514 116.211 115.700 -0.005 0.000 2.399 63 S HA -0.106 4.364 4.470 0.000 0.000 0.231 63 S C 1.908 176.497 174.600 -0.017 0.000 1.022 63 S CA 1.259 59.453 58.200 -0.010 0.000 0.983 63 S CB -0.351 62.841 63.200 -0.013 0.000 0.803 63 S HN 0.124 nan 8.310 nan 0.000 0.480 64 V N -1.733 118.163 119.914 -0.031 0.000 3.249 64 V HA 0.467 4.587 4.120 0.000 0.000 0.338 64 V C 0.812 176.892 176.094 -0.023 0.000 1.363 64 V CA 0.216 62.494 62.300 -0.035 0.000 1.205 64 V CB -1.054 30.733 31.823 -0.061 0.000 1.164 64 V HN 0.481 nan 8.190 nan 0.000 0.458 65 N N 0.084 118.780 118.700 -0.006 0.000 2.967 65 N HA -0.199 4.541 4.740 0.000 0.000 0.212 65 N C 0.108 175.638 175.510 0.033 0.000 0.884 65 N CA 1.280 54.337 53.050 0.011 0.000 1.030 65 N CB -1.405 37.087 38.487 0.008 0.000 1.018 65 N HN 0.628 nan 8.380 nan 0.000 0.596 66 L N 1.300 122.541 121.223 0.029 0.000 2.400 66 L HA 0.169 4.509 4.340 0.000 0.000 0.262 66 L C 1.924 178.892 176.870 0.162 0.000 1.309 66 L CA 0.520 55.416 54.840 0.094 0.000 1.186 66 L CB -0.301 41.781 42.059 0.039 0.000 1.375 66 L HN 0.248 nan 8.230 nan 0.000 0.433 67 G N 2.325 111.199 108.800 0.124 0.000 2.572 67 G HA2 -0.039 3.922 3.960 0.000 0.000 0.216 67 G HA3 -0.039 3.922 3.960 0.000 0.000 0.216 67 G C 0.350 175.314 174.900 0.107 0.000 1.133 67 G CA 0.038 45.199 45.100 0.102 0.000 0.791 67 G HN 0.319 nan 8.290 nan 0.000 0.538 68 L N 0.290 121.593 121.223 0.134 0.000 2.342 68 L HA 0.501 4.841 4.340 0.000 0.000 0.276 68 L C -0.721 176.201 176.870 0.088 0.000 0.997 68 L CA -1.051 53.830 54.840 0.068 0.000 0.838 68 L CB 1.895 43.948 42.059 -0.011 0.000 1.224 68 L HN 0.062 nan 8.230 nan 0.000 0.416 69 Q N 4.344 124.104 119.800 -0.067 0.000 2.394 69 Q HA 0.756 5.096 4.340 0.000 0.000 0.259 69 Q C -1.200 174.668 176.000 -0.221 0.000 1.021 69 Q CA -0.578 54.944 55.803 -0.468 0.000 0.805 69 Q CB 1.459 29.710 28.738 -0.812 0.000 1.226 69 Q HN 0.875 nan 8.270 nan 0.000 0.476 70 A N 3.881 126.591 122.820 -0.184 0.000 2.303 70 A HA 0.668 4.988 4.320 0.000 0.000 0.317 70 A C -1.307 176.060 177.584 -0.362 0.000 1.149 70 A CA -0.404 51.516 52.037 -0.196 0.000 0.822 70 A CB 0.500 19.372 19.000 -0.214 0.000 1.131 70 A HN 0.731 nan 8.150 nan 0.000 0.493 71 F N 1.897 121.719 119.950 -0.214 0.000 2.382 71 F HA 0.463 4.990 4.527 0.000 0.000 0.361 71 F C -0.057 175.689 175.800 -0.091 0.000 1.109 71 F CA -0.155 57.785 58.000 -0.101 0.000 1.031 71 F CB 1.454 40.401 39.000 -0.089 0.000 1.234 71 F HN 0.334 nan 8.300 nan 0.000 0.445 72 I N 4.356 125.022 120.570 0.160 0.000 2.339 72 I HA 0.423 4.594 4.170 0.000 0.000 0.290 72 I C -0.119 176.123 176.117 0.207 0.000 0.994 72 I CA -0.785 60.621 61.300 0.176 0.000 1.191 72 I CB 1.482 39.651 38.000 0.282 0.000 1.343 72 I HN 0.408 nan 8.210 nan 0.000 0.458 73 R N 5.372 125.964 120.500 0.153 0.000 2.204 73 R HA 0.550 4.890 4.340 0.000 0.000 0.341 73 R C -1.088 175.291 176.300 0.131 0.000 1.035 73 R CA -0.490 55.695 56.100 0.142 0.000 0.887 73 R CB 1.477 31.829 30.300 0.087 0.000 1.114 73 R HN 0.385 nan 8.270 nan 0.000 0.473 74 V N 2.593 122.603 119.914 0.160 0.000 2.459 74 V HA 0.330 4.450 4.120 0.000 0.000 0.295 74 V C 0.037 176.172 176.094 0.067 0.000 1.029 74 V CA -0.756 61.604 62.300 0.100 0.000 0.874 74 V CB 1.832 33.714 31.823 0.098 0.000 0.985 74 V HN 0.832 nan 8.190 nan 0.000 0.438 75 S N 4.606 120.310 115.700 0.008 0.000 2.549 75 S HA 0.840 5.310 4.470 0.000 0.000 0.297 75 S C -0.776 173.787 174.600 -0.061 0.000 1.115 75 S CA -0.690 57.513 58.200 0.006 0.000 1.059 75 S CB 2.153 65.355 63.200 0.003 0.000 1.046 75 S HN 0.456 nan 8.310 nan 0.000 0.506 76 I N 1.196 121.748 120.570 -0.029 0.000 2.493 76 I HA 0.429 4.599 4.170 0.000 0.000 0.298 76 I C 0.356 176.465 176.117 -0.013 0.000 0.998 76 I CA -1.137 60.113 61.300 -0.083 0.000 1.137 76 I CB 1.718 39.687 38.000 -0.053 0.000 1.310 76 I HN 0.728 nan 8.210 nan 0.000 0.445 77 R N 3.466 123.964 120.500 -0.004 0.000 2.537 77 R HA 0.074 4.415 4.340 0.000 0.000 0.280 77 R C -0.203 176.119 176.300 0.036 0.000 1.058 77 R CA -0.250 55.866 56.100 0.025 0.000 1.057 77 R CB 0.429 30.757 30.300 0.047 0.000 0.973 77 R HN 0.250 nan 8.270 nan 0.000 0.438 78 K N 3.374 123.794 120.400 0.032 0.000 2.518 78 K HA 0.251 4.571 4.320 0.000 0.000 0.244 78 K C -1.211 175.411 176.600 0.037 0.000 1.232 78 K CA -0.138 56.170 56.287 0.034 0.000 1.189 78 K CB 0.226 32.741 32.500 0.024 0.000 1.737 78 K HN 0.579 nan 8.250 nan 0.000 0.333 79 A N 1.897 124.746 122.820 0.048 0.000 2.282 79 A HA 0.591 4.912 4.320 0.000 0.000 0.324 79 A C -0.593 177.022 177.584 0.052 0.000 1.119 79 A CA -0.815 51.251 52.037 0.048 0.000 0.880 79 A CB 0.535 19.569 19.000 0.056 0.000 1.294 79 A HN 0.337 nan 8.150 nan 0.000 0.493 80 K N 2.136 122.563 120.400 0.044 0.000 2.489 80 K HA 0.024 4.344 4.320 0.000 0.000 0.278 80 K C -0.290 176.344 176.600 0.057 0.000 1.000 80 K CA 0.594 56.906 56.287 0.042 0.000 1.012 80 K CB 0.100 32.619 32.500 0.031 0.000 0.903 80 K HN 0.869 nan 8.250 nan 0.000 0.485 81 D N 0.941 121.374 120.400 0.056 0.000 2.916 81 D HA -0.249 4.391 4.640 0.000 0.000 0.209 81 D C 0.393 176.752 176.300 0.098 0.000 1.255 81 D CA 1.097 55.138 54.000 0.069 0.000 0.627 81 D CB -0.945 39.889 40.800 0.056 0.000 0.959 81 D HN 0.518 nan 8.370 nan 0.000 0.393 82 A N 0.300 123.183 122.820 0.106 0.000 2.132 82 A HA 0.002 4.322 4.320 0.000 0.000 0.213 82 A C 2.267 179.928 177.584 0.129 0.000 1.154 82 A CA 0.898 53.019 52.037 0.139 0.000 0.753 82 A CB -0.162 18.911 19.000 0.122 0.000 0.826 82 A HN 0.364 nan 8.150 nan 0.000 0.469 83 R N 0.683 121.249 120.500 0.112 0.000 2.073 83 R HA -0.134 4.207 4.340 0.000 0.000 0.229 83 R C 2.080 178.445 176.300 0.108 0.000 1.120 83 R CA 1.633 57.807 56.100 0.125 0.000 0.967 83 R CB -0.191 30.195 30.300 0.145 0.000 0.862 83 R HN 0.764 nan 8.270 nan 0.000 0.436 84 E N -0.203 120.049 120.200 0.086 0.000 2.158 84 E HA -0.153 4.197 4.350 0.000 0.000 0.191 84 E C 0.818 177.440 176.600 0.036 0.000 0.982 84 E CA 1.138 57.568 56.400 0.050 0.000 0.823 84 E CB -0.058 29.668 29.700 0.043 0.000 0.766 84 E HN 0.266 nan 8.360 nan 0.000 0.468 85 D N 0.798 121.255 120.400 0.095 0.000 2.097 85 D HA -0.156 4.484 4.640 0.000 0.000 0.195 85 D C 1.629 177.970 176.300 0.069 0.000 0.989 85 D CA 0.959 55.044 54.000 0.142 0.000 0.827 85 D CB -0.522 40.444 40.800 0.276 0.000 0.966 85 D HN 0.216 nan 8.370 nan 0.000 0.456 86 F N 1.793 121.655 119.950 -0.147 0.000 2.075 86 F HA -0.157 4.371 4.527 0.000 0.000 0.297 86 F C 2.271 177.781 175.800 -0.483 0.000 1.113 86 F CA 1.640 59.369 58.000 -0.451 0.000 1.218 86 F CB -0.506 38.213 39.000 -0.467 0.000 0.984 86 F HN -0.050 nan 8.300 nan 0.000 0.472 87 A N 0.663 123.318 122.820 -0.275 0.000 1.873 87 A HA -0.203 4.117 4.320 0.000 0.000 0.218 87 A C 2.435 179.787 177.584 -0.387 0.000 1.193 87 A CA 2.415 54.259 52.037 -0.322 0.000 0.629 87 A CB -1.752 17.182 19.000 -0.111 0.000 0.826 87 A HN 0.573 nan 8.150 nan 0.000 0.447 88 A N -0.835 121.830 122.820 -0.259 0.000 1.986 88 A HA -0.103 4.218 4.320 0.000 0.000 0.220 88 A C 2.380 179.753 177.584 -0.352 0.000 1.171 88 A CA 2.338 54.242 52.037 -0.222 0.000 0.640 88 A CB -0.665 18.275 19.000 -0.100 0.000 0.811 88 A HN 0.518 nan 8.150 nan 0.000 0.451 89 S N -1.003 114.355 115.700 -0.570 0.000 2.404 89 S HA -0.010 4.460 4.470 0.000 0.000 0.223 89 S C 1.767 175.389 174.600 -1.631 0.000 1.040 89 S CA 0.881 58.543 58.200 -0.897 0.000 0.957 89 S CB -0.237 62.487 63.200 -0.794 0.000 0.826 89 S HN 0.303 nan 8.310 nan 0.000 0.491 90 V N 2.527 121.479 119.914 -1.602 0.000 2.490 90 V HA -0.153 3.967 4.120 0.000 0.000 0.250 90 V C 2.398 178.114 176.094 -0.629 0.000 1.061 90 V CA 1.569 63.121 62.300 -1.248 0.000 1.064 90 V CB -0.663 30.565 31.823 -0.993 0.000 0.670 90 V HN 0.357 nan 8.190 nan 0.000 0.461 91 R N 0.127 120.317 120.500 -0.518 0.000 2.105 91 R HA -0.163 4.177 4.340 0.000 0.000 0.239 91 R C 2.290 178.457 176.300 -0.221 0.000 1.135 91 R CA 1.474 57.397 56.100 -0.294 0.000 0.967 91 R CB -0.251 29.910 30.300 -0.233 0.000 0.861 91 R HN 0.499 nan 8.270 nan 0.000 0.442 92 K N -0.876 119.352 120.400 -0.288 0.000 2.305 92 K HA -0.032 4.288 4.320 0.000 0.000 0.199 92 K C -0.149 176.497 176.600 0.078 0.000 1.047 92 K CA 0.258 56.479 56.287 -0.110 0.000 0.976 92 K CB 0.219 32.668 32.500 -0.086 0.000 0.765 92 K HN 0.078 nan 8.250 nan 0.000 0.474 93 W N 2.446 123.729 121.300 -0.028 0.000 2.485 93 W HA 0.155 4.815 4.660 0.000 0.000 0.315 93 W C -2.081 174.421 176.519 -0.028 0.000 1.304 93 W CA -2.754 54.608 57.345 0.028 0.000 1.345 93 W CB -0.168 29.372 29.460 0.133 0.000 1.368 93 W HN -0.002 nan 8.180 nan 0.000 0.497 94 P HA -0.210 nan 4.420 nan 0.000 0.217 94 P C 1.608 178.887 177.300 -0.034 0.000 1.150 94 P CA 2.041 65.165 63.100 0.040 0.000 0.832 94 P CB 0.269 31.982 31.700 0.021 0.000 0.787 95 E N -0.100 120.038 120.200 -0.104 0.000 2.153 95 E HA -0.078 4.272 4.350 0.000 0.000 0.194 95 E C 0.390 176.805 176.600 -0.309 0.000 0.988 95 E CA 0.858 57.049 56.400 -0.349 0.000 0.811 95 E CB -1.020 28.239 29.700 -0.735 0.000 0.746 95 E HN 0.076 nan 8.360 nan 0.000 0.466 96 V N 2.816 122.659 119.914 -0.119 0.000 2.387 96 V HA -0.028 4.092 4.120 0.000 0.000 0.260 96 V C 1.275 177.350 176.094 -0.030 0.000 1.054 96 V CA -0.137 62.145 62.300 -0.030 0.000 0.967 96 V CB 0.669 32.587 31.823 0.158 0.000 1.036 96 V HN 0.061 nan 8.190 nan 0.000 0.481 97 L N 4.121 125.326 121.223 -0.031 0.000 2.068 97 L HA 0.072 4.412 4.340 0.000 0.000 0.204 97 L C 1.281 178.125 176.870 -0.043 0.000 1.076 97 L CA 1.475 56.310 54.840 -0.008 0.000 0.753 97 L CB -0.171 41.928 42.059 0.067 0.000 0.910 97 L HN 0.864 nan 8.230 nan 0.000 0.439 98 S N -2.702 112.959 115.700 -0.065 0.000 2.569 98 S HA 0.592 5.062 4.470 0.000 0.000 0.280 98 S C -1.008 173.423 174.600 -0.282 0.000 1.111 98 S CA -1.084 56.996 58.200 -0.200 0.000 0.887 98 S CB 1.889 65.035 63.200 -0.090 0.000 1.095 98 S HN 0.093 nan 8.310 nan 0.000 0.476 99 C N 2.940 121.889 119.300 -0.586 0.000 2.642 99 C HA 0.840 5.300 4.460 0.000 0.000 0.344 99 C C -2.027 172.658 174.990 -0.509 0.000 1.110 99 C CA -0.592 58.228 59.018 -0.330 0.000 1.298 99 C CB -0.571 27.083 27.740 -0.143 0.000 1.827 99 C HN 0.806 nan 8.230 nan 0.000 0.467 100 F N 3.890 123.978 119.950 0.230 0.000 2.565 100 F HA 0.673 5.200 4.527 0.000 0.000 0.313 100 F C 0.516 176.433 175.800 0.195 0.000 1.091 100 F CA -0.536 57.574 58.000 0.184 0.000 0.915 100 F CB 1.769 40.843 39.000 0.122 0.000 1.208 100 F HN 0.779 nan 8.300 nan 0.000 0.453 101 A N 4.605 127.585 122.820 0.266 0.000 2.527 101 A HA 0.608 4.928 4.320 0.000 0.000 0.313 101 A C -0.376 177.193 177.584 -0.026 0.000 1.410 101 A CA -0.318 51.675 52.037 -0.073 0.000 1.060 101 A CB -0.480 18.453 19.000 -0.110 0.000 1.137 101 A HN 0.768 nan 8.150 nan 0.000 0.542 102 L N 1.715 122.911 121.223 -0.044 0.000 2.454 102 L HA 0.442 4.782 4.340 0.000 0.000 0.256 102 L C 1.278 178.107 176.870 -0.070 0.000 1.136 102 L CA -0.576 54.248 54.840 -0.026 0.000 0.804 102 L CB 1.364 43.424 42.059 0.002 0.000 1.181 102 L HN 0.780 nan 8.230 nan 0.000 0.469 103 T N -1.640 112.883 114.554 -0.051 0.000 2.881 103 T HA 0.741 5.091 4.350 0.000 0.000 0.278 103 T C 0.248 174.920 174.700 -0.046 0.000 0.982 103 T CA 0.051 62.120 62.100 -0.052 0.000 0.989 103 T CB 1.787 70.630 68.868 -0.042 0.000 1.058 103 T HN 1.051 nan 8.240 nan 0.000 0.529 104 G N 0.648 109.422 108.800 -0.042 0.000 2.472 104 G HA2 -0.157 3.803 3.960 0.000 0.000 0.205 104 G HA3 -0.157 3.803 3.960 0.000 0.000 0.205 104 G C 0.452 175.332 174.900 -0.033 0.000 1.270 104 G CA 0.133 45.212 45.100 -0.035 0.000 0.974 104 G HN 0.664 nan 8.290 nan 0.000 0.542 105 E N 0.148 120.332 120.200 -0.025 0.000 2.058 105 E HA -0.034 4.316 4.350 0.000 0.000 0.194 105 E C 1.428 178.017 176.600 -0.020 0.000 0.997 105 E CA 1.813 58.202 56.400 -0.020 0.000 0.801 105 E CB -0.375 29.316 29.700 -0.014 0.000 0.746 105 E HN 0.508 nan 8.360 nan 0.000 0.450 106 T N 1.016 115.560 114.554 -0.016 0.000 2.907 106 T HA 0.137 4.488 4.350 0.000 0.000 0.284 106 T C 0.183 174.856 174.700 -0.045 0.000 1.004 106 T CA -0.524 61.570 62.100 -0.009 0.000 1.063 106 T CB 1.285 70.168 68.868 0.024 0.000 0.992 106 T HN -0.084 nan 8.240 nan 0.000 0.483 107 D N 0.171 120.528 120.400 -0.071 0.000 2.162 107 D HA 0.084 4.724 4.640 0.000 0.000 0.205 107 D C -0.353 175.686 176.300 -0.436 0.000 0.964 107 D CA 1.257 55.110 54.000 -0.244 0.000 0.847 107 D CB 0.137 40.798 40.800 -0.231 0.000 0.988 107 D HN 0.481 nan 8.370 nan 0.000 0.480 108 Y N -0.509 119.803 120.300 0.019 0.000 2.462 108 Y HA 0.533 5.083 4.550 0.000 0.000 0.346 108 Y C -0.821 175.166 175.900 0.145 0.000 0.976 108 Y CA -1.290 56.864 58.100 0.090 0.000 1.044 108 Y CB 1.841 40.342 38.460 0.067 0.000 1.230 108 Y HN -0.217 nan 8.280 nan 0.000 0.455 109 L N 3.596 125.050 121.223 0.386 0.000 2.362 109 L HA 0.695 5.035 4.340 0.000 0.000 0.275 109 L C -1.922 175.180 176.870 0.386 0.000 0.998 109 L CA -0.608 54.448 54.840 0.360 0.000 0.820 109 L CB 1.130 43.398 42.059 0.348 0.000 1.270 109 L HN 0.486 nan 8.230 nan 0.000 0.415 110 L N 4.264 125.681 121.223 0.323 0.000 2.346 110 L HA 0.551 4.891 4.340 0.000 0.000 0.276 110 L C -0.318 176.608 176.870 0.094 0.000 1.006 110 L CA -0.066 54.910 54.840 0.227 0.000 0.817 110 L CB 1.708 43.931 42.059 0.275 0.000 1.272 110 L HN 0.624 nan 8.230 nan 0.000 0.421 111 Q N 2.529 122.305 119.800 -0.041 0.000 2.368 111 Q HA 0.796 5.136 4.340 0.000 0.000 0.263 111 Q C -1.297 174.520 176.000 -0.306 0.000 1.009 111 Q CA -0.463 55.093 55.803 -0.412 0.000 0.818 111 Q CB 1.499 30.033 28.738 -0.341 0.000 1.239 111 Q HN 0.814 nan 8.270 nan 0.000 0.464 112 A N 3.679 126.277 122.820 -0.370 0.000 2.386 112 A HA 0.864 5.184 4.320 0.000 0.000 0.308 112 A C -1.651 175.666 177.584 -0.445 0.000 1.128 112 A CA -0.558 51.312 52.037 -0.277 0.000 0.789 112 A CB 1.134 20.062 19.000 -0.120 0.000 1.325 112 A HN 0.695 nan 8.150 nan 0.000 0.437 113 F N -0.425 119.233 119.950 -0.486 0.000 2.551 113 F HA 0.782 5.309 4.527 0.000 0.000 0.316 113 F C -0.742 174.623 175.800 -0.726 0.000 1.089 113 F CA -0.161 57.624 58.000 -0.358 0.000 0.915 113 F CB 2.229 41.085 39.000 -0.240 0.000 1.186 113 F HN 0.496 nan 8.300 nan 0.000 0.456 114 F N -0.357 119.679 119.950 0.143 0.000 2.643 114 F HA 0.350 4.877 4.527 0.000 0.000 0.314 114 F C 0.947 176.794 175.800 0.079 0.000 1.096 114 F CA -0.787 57.266 58.000 0.088 0.000 0.953 114 F CB 1.662 40.722 39.000 0.100 0.000 1.345 114 F HN 0.363 nan 8.300 nan 0.000 0.468 115 T N -0.640 114.058 114.554 0.240 0.000 2.732 115 T HA 0.001 4.351 4.350 0.000 0.000 0.261 115 T C -0.226 174.535 174.700 0.101 0.000 1.040 115 T CA 1.671 63.849 62.100 0.130 0.000 1.145 115 T CB -0.375 68.543 68.868 0.083 0.000 0.866 115 T HN 0.727 nan 8.240 nan 0.000 0.427 119 A N 0.993 123.828 122.820 0.024 0.000 1.940 119 A HA -0.076 4.244 4.320 0.000 0.000 0.219 119 A C 1.877 179.519 177.584 0.097 0.000 1.176 119 A CA 1.413 53.513 52.037 0.105 0.000 0.631 119 A CB -0.824 18.316 19.000 0.233 0.000 0.814 119 A HN 0.278 nan 8.150 nan 0.000 0.446 120 F N 0.568 120.359 119.950 -0.266 0.000 2.234 120 F HA -0.072 4.455 4.527 0.000 0.000 0.299 120 F C 2.660 178.366 175.800 -0.156 0.000 1.087 120 F CA 1.459 59.096 58.000 -0.604 0.000 1.340 120 F CB -0.374 38.273 39.000 -0.588 0.000 1.031 120 F HN 0.237 nan 8.300 nan 0.000 0.500 121 S N -0.630 115.041 115.700 -0.048 0.000 2.348 121 S HA -0.238 4.232 4.470 0.000 0.000 0.221 121 S C 2.205 176.778 174.600 -0.045 0.000 1.033 121 S CA 1.588 59.758 58.200 -0.050 0.000 1.010 121 S CB -0.781 62.472 63.200 0.089 0.000 0.891 121 S HN 0.603 nan 8.310 nan 0.000 0.442 122 H N -1.273 117.741 119.070 -0.093 0.000 2.352 122 H HA -0.120 4.436 4.556 0.000 0.000 0.299 122 H C 2.030 177.294 175.328 -0.106 0.000 1.097 122 H CA 1.730 57.736 56.048 -0.070 0.000 1.311 122 H CB -0.286 29.473 29.762 -0.004 0.000 1.377 122 H HN 0.564 nan 8.280 nan 0.000 0.504 123 F N 1.249 121.131 119.950 -0.114 0.000 2.113 123 F HA -0.195 4.332 4.527 0.000 0.000 0.297 123 F C 2.253 177.834 175.800 -0.365 0.000 1.103 123 F CA 0.998 58.876 58.000 -0.205 0.000 1.248 123 F CB -0.483 38.501 39.000 -0.027 0.000 0.999 123 F HN -0.171 nan 8.300 nan 0.000 0.475 124 V N 0.856 120.491 119.914 -0.466 0.000 2.270 124 V HA -0.289 3.831 4.120 0.000 0.000 0.245 124 V C 2.462 178.326 176.094 -0.383 0.000 1.043 124 V CA 2.031 64.015 62.300 -0.527 0.000 1.014 124 V CB -0.877 30.543 31.823 -0.671 0.000 0.645 124 V HN 0.368 nan 8.190 nan 0.000 0.447 125 L N 0.012 121.059 121.223 -0.293 0.000 2.005 125 L HA -0.131 4.209 4.340 0.000 0.000 0.207 125 L C 2.231 178.964 176.870 -0.228 0.000 1.072 125 L CA 1.661 56.373 54.840 -0.213 0.000 0.744 125 L CB -0.630 41.327 42.059 -0.171 0.000 0.895 125 L HN 0.352 nan 8.230 nan 0.000 0.433 126 D N -1.778 118.464 120.400 -0.263 0.000 2.333 126 D HA -0.036 4.604 4.640 0.000 0.000 0.208 126 D C 1.744 177.882 176.300 -0.270 0.000 0.984 126 D CA 0.812 54.672 54.000 -0.234 0.000 0.873 126 D CB 0.434 41.100 40.800 -0.223 0.000 0.935 126 D HN 0.261 nan 8.370 nan 0.000 0.521 127 T N 0.089 114.371 114.554 -0.452 0.000 3.182 127 T HA 0.074 4.424 4.350 0.000 0.000 0.244 127 T C 1.602 175.904 174.700 -0.663 0.000 0.981 127 T CA -0.259 61.467 62.100 -0.623 0.000 1.182 127 T CB 0.077 68.332 68.868 -1.022 0.000 1.043 127 T HN -0.061 nan 8.240 nan 0.000 0.424 128 L N 1.671 122.353 121.223 -0.902 0.000 1.973 128 L HA 0.217 4.558 4.340 0.000 0.000 0.208 128 L C 2.032 178.822 176.870 -0.134 0.000 1.073 128 L CA 1.791 56.308 54.840 -0.539 0.000 0.746 128 L CB -0.751 41.017 42.059 -0.485 0.000 0.891 128 L HN 0.206 nan 8.230 nan 0.000 0.433 129 L N -0.347 120.785 121.223 -0.152 0.000 2.376 129 L HA -0.068 4.273 4.340 0.000 0.000 0.219 129 L C 2.256 179.115 176.870 -0.019 0.000 1.133 129 L CA 0.997 55.807 54.840 -0.051 0.000 0.816 129 L CB -0.591 41.428 42.059 -0.067 0.000 0.933 129 L HN 0.531 nan 8.230 nan 0.000 0.449 130 S N -2.512 113.159 115.700 -0.048 0.000 2.593 130 S HA -0.065 4.405 4.470 0.000 0.000 0.217 130 S C 0.886 175.517 174.600 0.052 0.000 0.966 130 S CA -0.305 57.885 58.200 -0.016 0.000 0.914 130 S CB -0.412 62.750 63.200 -0.064 0.000 0.776 130 S HN 0.356 nan 8.310 nan 0.000 0.523 131 H N 3.096 122.162 119.070 -0.007 0.000 2.767 131 H HA 0.105 4.661 4.556 0.000 0.000 0.316 131 H C 1.583 176.889 175.328 -0.037 0.000 1.059 131 H CA 0.341 56.389 56.048 0.001 0.000 1.461 131 H CB 0.530 30.350 29.762 0.097 0.000 1.475 131 H HN 0.490 nan 8.280 nan 0.000 0.531 132 H N 2.698 121.703 119.070 -0.109 0.000 2.460 132 H HA -0.113 4.443 4.556 0.000 0.000 0.297 132 H C 1.523 176.922 175.328 0.119 0.000 1.103 132 H CA 1.126 57.167 56.048 -0.011 0.000 1.292 132 H CB -0.436 29.273 29.762 -0.089 0.000 1.376 132 H HN 0.653 nan 8.280 nan 0.000 0.531 133 G N 1.214 110.104 108.800 0.149 0.000 2.603 133 G HA2 0.108 4.068 3.960 0.000 0.000 0.214 133 G HA3 0.108 4.068 3.960 0.000 0.000 0.214 133 G C 0.462 175.407 174.900 0.074 0.000 1.140 133 G CA 0.146 45.345 45.100 0.165 0.000 0.800 133 G HN 0.238 nan 8.290 nan 0.000 0.533 134 V N 1.672 121.654 119.914 0.113 0.000 2.405 134 V HA 0.134 4.254 4.120 0.000 0.000 0.264 134 V C 1.256 177.359 176.094 0.016 0.000 1.048 134 V CA -0.170 62.133 62.300 0.006 0.000 0.966 134 V CB 1.186 33.059 31.823 0.083 0.000 1.015 134 V HN 0.290 nan 8.190 nan 0.000 0.477 135 Q N 3.559 123.352 119.800 -0.013 0.000 2.062 135 Q HA -0.001 4.339 4.340 0.000 0.000 0.196 135 Q C 0.685 176.689 176.000 0.007 0.000 0.967 135 Q CA 1.592 57.398 55.803 0.004 0.000 0.832 135 Q CB 0.308 29.046 28.738 0.000 0.000 0.899 135 Q HN 0.863 nan 8.270 nan 0.000 0.442 136 D N -1.645 118.757 120.400 0.003 0.000 2.655 136 D HA 0.575 5.216 4.640 0.000 0.000 0.229 136 D C -1.793 174.522 176.300 0.025 0.000 1.229 136 D CA -0.173 53.835 54.000 0.014 0.000 0.807 136 D CB 1.874 42.682 40.800 0.014 0.000 1.514 136 D HN 0.159 nan 8.370 nan 0.000 0.444 137 A N 1.806 124.651 122.820 0.041 0.000 2.454 137 A HA 0.656 4.976 4.320 0.000 0.000 0.302 137 A C -1.271 176.356 177.584 0.072 0.000 1.079 137 A CA -0.593 51.487 52.037 0.072 0.000 0.731 137 A CB 2.105 21.158 19.000 0.090 0.000 1.299 137 A HN 0.413 nan 8.150 nan 0.000 0.413 138 Q N 1.237 121.087 119.800 0.083 0.000 2.483 138 Q HA 0.491 4.832 4.340 0.000 0.000 0.245 138 Q C -1.595 174.427 176.000 0.035 0.000 0.902 138 Q CA -0.139 55.697 55.803 0.056 0.000 0.767 138 Q CB 1.485 30.246 28.738 0.038 0.000 1.341 138 Q HN 0.666 nan 8.270 nan 0.000 0.453 139 S N 1.807 117.507 115.700 0.001 0.000 2.451 139 S HA 0.644 5.114 4.470 0.000 0.000 0.301 139 S C -0.814 173.530 174.600 -0.428 0.000 1.116 139 S CA -0.545 57.559 58.200 -0.161 0.000 1.093 139 S CB 1.487 64.672 63.200 -0.024 0.000 1.017 139 S HN 0.648 nan 8.310 nan 0.000 0.482 140 S N 2.270 117.664 115.700 -0.511 0.000 2.526 140 S HA 0.830 5.300 4.470 0.000 0.000 0.293 140 S C -1.049 173.191 174.600 -0.600 0.000 1.092 140 S CA -0.770 57.161 58.200 -0.448 0.000 0.980 140 S CB 0.633 63.744 63.200 -0.148 0.000 1.048 140 S HN 0.400 nan 8.310 nan 0.000 0.483 141 F N 0.471 120.388 119.950 -0.055 0.000 2.538 141 F HA 0.583 5.110 4.527 0.000 0.000 0.325 141 F C 0.048 175.843 175.800 -0.008 0.000 1.066 141 F CA -1.251 56.706 58.000 -0.072 0.000 0.946 141 F CB 1.453 40.361 39.000 -0.153 0.000 1.199 141 F HN 0.367 nan 8.300 nan 0.000 0.473 142 V N 3.419 123.456 119.914 0.205 0.000 2.488 142 V HA 0.063 4.184 4.120 0.000 0.000 0.277 142 V C 0.525 176.674 176.094 0.091 0.000 1.046 142 V CA -0.014 62.364 62.300 0.130 0.000 0.986 142 V CB 1.057 32.954 31.823 0.124 0.000 0.989 142 V HN 0.660 nan 8.190 nan 0.000 0.475 143 L N 3.809 125.071 121.223 0.064 0.000 2.408 143 L HA 0.356 4.696 4.340 0.000 0.000 0.215 143 L C 0.826 177.719 176.870 0.039 0.000 1.081 143 L CA 0.896 55.762 54.840 0.044 0.000 0.840 143 L CB -0.137 41.942 42.059 0.033 0.000 1.002 143 L HN 0.590 nan 8.230 nan 0.000 0.468 144 K N 0.240 120.666 120.400 0.043 0.000 2.570 144 K HA 0.148 4.468 4.320 0.000 0.000 0.256 144 K C -1.147 175.482 176.600 0.050 0.000 0.939 144 K CA -0.403 55.910 56.287 0.043 0.000 0.833 144 K CB 1.480 33.998 32.500 0.031 0.000 1.318 144 K HN -0.089 nan 8.250 nan 0.000 0.433 145 E N 5.482 125.720 120.200 0.064 0.000 1.924 145 E HA 0.082 4.433 4.350 0.000 0.000 0.261 145 E C 0.500 177.143 176.600 0.072 0.000 1.088 145 E CA -0.240 56.206 56.400 0.077 0.000 0.909 145 E CB 0.303 30.066 29.700 0.106 0.000 1.112 145 E HN 0.533 nan 8.360 nan 0.000 0.425 146 I N 3.620 124.223 120.570 0.054 0.000 2.163 146 I HA -0.180 3.990 4.170 0.000 0.000 0.243 146 I C 1.010 177.163 176.117 0.060 0.000 1.085 146 I CA 1.628 62.955 61.300 0.046 0.000 1.347 146 I CB -0.185 37.832 38.000 0.028 0.000 1.044 146 I HN 0.391 nan 8.210 nan 0.000 0.408 147 K N -0.790 119.659 120.400 0.081 0.000 2.546 147 K HA 0.296 4.616 4.320 0.000 0.000 0.264 147 K C -1.257 175.457 176.600 0.190 0.000 0.937 147 K CA -0.620 55.729 56.287 0.103 0.000 0.833 147 K CB 1.324 33.865 32.500 0.069 0.000 1.378 147 K HN 0.143 nan 8.250 nan 0.000 0.432 148 H N 1.720 120.823 119.070 0.055 0.000 3.278 148 H HA 0.168 4.724 4.556 0.000 0.000 0.326 148 H C -2.130 173.233 175.328 0.058 0.000 1.113 148 H CA -0.246 55.844 56.048 0.070 0.000 1.553 148 H CB 1.778 31.598 29.762 0.098 0.000 1.997 148 H HN 0.630 nan 8.280 nan 0.000 0.456 149 T N 2.457 116.940 114.554 -0.117 0.000 2.876 149 T HA 0.155 4.505 4.350 0.000 0.000 0.289 149 T C 1.209 175.818 174.700 -0.152 0.000 1.014 149 T CA 0.052 62.044 62.100 -0.180 0.000 0.986 149 T CB 1.382 70.216 68.868 -0.056 0.000 1.021 149 T HN 0.680 nan 8.240 nan 0.000 0.458 150 T N 0.791 115.249 114.554 -0.159 0.000 3.148 150 T HA 0.191 4.541 4.350 0.000 0.000 0.253 150 T C 0.571 175.259 174.700 -0.019 0.000 1.134 150 T CA -0.273 61.794 62.100 -0.055 0.000 1.051 150 T CB -0.151 68.688 68.868 -0.048 0.000 0.959 150 T HN 0.396 nan 8.240 nan 0.000 0.525 151 S N 1.955 117.642 115.700 -0.023 0.000 2.465 151 S HA 0.512 4.982 4.470 0.000 0.000 0.279 151 S C 0.118 174.725 174.600 0.011 0.000 1.201 151 S CA -0.816 57.381 58.200 -0.006 0.000 1.053 151 S CB 0.711 63.906 63.200 -0.008 0.000 0.953 151 S HN 0.379 nan 8.310 nan 0.000 0.488 152 L N 4.574 125.809 121.223 0.020 0.000 2.439 152 L HA 0.398 4.738 4.340 0.000 0.000 0.261 152 L C -1.761 175.138 176.870 0.050 0.000 1.153 152 L CA -1.968 52.895 54.840 0.037 0.000 0.808 152 L CB 0.194 42.282 42.059 0.048 0.000 1.126 152 L HN 0.379 nan 8.230 nan 0.000 0.460 153 P HA 0.164 nan 4.420 nan 0.000 0.280 153 P C -0.251 177.147 177.300 0.164 0.000 1.244 153 P CA -0.162 62.995 63.100 0.096 0.000 0.784 153 P CB 1.268 33.026 31.700 0.096 0.000 0.913 154 L N 2.129 123.392 121.223 0.066 0.000 3.086 154 L HA 0.228 4.569 4.340 0.000 0.000 0.274 154 L C 1.463 178.217 176.870 -0.194 0.000 1.184 154 L CA 0.111 54.898 54.840 -0.089 0.000 1.002 154 L CB -0.239 41.776 42.059 -0.074 0.000 1.383 154 L HN 0.271 nan 8.230 nan 0.000 0.582 155 N N 0.138 118.809 118.700 -0.049 0.000 2.512 155 N HA -0.151 4.589 4.740 0.000 0.000 0.183 155 N C 1.710 177.197 175.510 -0.037 0.000 1.073 155 N CA 0.552 53.576 53.050 -0.042 0.000 0.911 155 N CB 0.012 38.505 38.487 0.009 0.000 0.964 155 N HN 0.494 nan 8.380 nan 0.000 0.447 156 H N 0.553 119.622 119.070 -0.002 0.000 2.521 156 H HA -0.020 4.536 4.556 0.000 0.000 0.286 156 H C 1.525 176.852 175.328 -0.001 0.000 1.034 156 H CA 0.653 56.700 56.048 -0.002 0.000 1.278 156 H CB -0.264 29.497 29.762 -0.003 0.000 1.386 156 H HN 0.303 nan 8.280 nan 0.000 0.567 157 L N 1.072 122.023 121.223 -0.452 0.000 2.558 157 L HA 0.084 4.424 4.340 0.000 0.000 0.225 157 L C 0.522 177.319 176.870 -0.122 0.000 1.128 157 L CA -0.280 54.396 54.840 -0.274 0.000 0.868 157 L CB -0.083 41.779 42.059 -0.330 0.000 1.006 157 L HN 0.126 nan 8.230 nan 0.000 0.454 158 L N 0.000 121.168 121.223 -0.091 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 158 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502