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 2p5v_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 0.000 176.002 176.000 0.003 0.000 1.003 3 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 3 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 4 L N 1.897 123.122 121.223 0.003 0.000 2.436 4 L HA 0.434 4.774 4.340 -0.000 0.000 0.265 4 L C 0.116 176.985 176.870 -0.001 0.000 1.168 4 L CA -0.093 54.747 54.840 0.001 0.000 0.815 4 L CB 1.221 43.281 42.059 0.001 0.000 1.109 4 L HN 0.618 nan 8.230 nan 0.000 0.462 5 T N 3.841 118.394 114.554 -0.002 0.000 2.738 5 T HA 0.446 4.796 4.350 -0.000 0.000 0.298 5 T C -0.027 174.668 174.700 -0.008 0.000 0.962 5 T CA -0.450 61.647 62.100 -0.005 0.000 0.972 5 T CB 0.292 69.157 68.868 -0.004 0.000 0.928 5 T HN 0.249 nan 8.240 nan 0.000 0.474 6 L N 4.805 126.020 121.223 -0.014 0.000 2.292 6 L HA 0.467 4.807 4.340 -0.000 0.000 0.284 6 L C 0.493 177.350 176.870 -0.022 0.000 1.065 6 L CA -0.912 53.917 54.840 -0.019 0.000 0.806 6 L CB 0.625 42.667 42.059 -0.028 0.000 1.175 6 L HN 0.661 nan 8.230 nan 0.000 0.431 7 D N 1.790 122.179 120.400 -0.018 0.000 2.506 7 D HA 0.167 4.807 4.640 -0.000 0.000 0.254 7 D C 0.759 177.046 176.300 -0.021 0.000 1.089 7 D CA -0.890 53.099 54.000 -0.019 0.000 1.050 7 D CB 0.951 41.743 40.800 -0.012 0.000 1.221 7 D HN 0.306 nan 8.370 nan 0.000 0.589 8 K N -0.784 119.605 120.400 -0.019 0.000 2.071 8 K HA -0.255 4.065 4.320 -0.000 0.000 0.217 8 K C 1.673 178.264 176.600 -0.014 0.000 1.054 8 K CA 2.495 58.772 56.287 -0.018 0.000 0.937 8 K CB -0.505 31.987 32.500 -0.013 0.000 0.719 8 K HN 0.528 nan 8.250 nan 0.000 0.454 9 T N 1.193 115.741 114.554 -0.010 0.000 2.821 9 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 9 T C 1.214 175.912 174.700 -0.004 0.000 1.046 9 T CA 1.489 63.585 62.100 -0.005 0.000 1.139 9 T CB -0.280 68.586 68.868 -0.003 0.000 0.871 9 T HN 0.330 nan 8.240 nan 0.000 0.454 10 D N 1.185 121.581 120.400 -0.007 0.000 2.117 10 D HA -0.045 4.595 4.640 -0.000 0.000 0.198 10 D C 2.120 178.415 176.300 -0.009 0.000 0.982 10 D CA 0.703 54.700 54.000 -0.005 0.000 0.828 10 D CB -0.201 40.594 40.800 -0.008 0.000 0.967 10 D HN 0.259 nan 8.370 nan 0.000 0.464 11 I N 1.207 121.766 120.570 -0.019 0.000 2.179 11 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 11 I C 2.316 178.426 176.117 -0.012 0.000 1.088 11 I CA 0.983 62.268 61.300 -0.025 0.000 1.357 11 I CB -1.019 36.957 38.000 -0.041 0.000 1.051 11 I HN -0.046 nan 8.210 nan 0.000 0.409 12 K N 1.740 122.135 120.400 -0.008 0.000 2.063 12 K HA -0.116 4.203 4.320 -0.000 0.000 0.208 12 K C 1.981 178.585 176.600 0.006 0.000 1.048 12 K CA 1.480 57.766 56.287 -0.001 0.000 0.928 12 K CB -0.612 31.887 32.500 -0.001 0.000 0.713 12 K HN 0.302 nan 8.250 nan 0.000 0.442 13 I N 0.356 120.930 120.570 0.008 0.000 2.163 13 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 13 I C 2.161 178.293 176.117 0.026 0.000 1.085 13 I CA 1.338 62.649 61.300 0.019 0.000 1.347 13 I CB -0.303 37.709 38.000 0.021 0.000 1.044 13 I HN 0.127 nan 8.210 nan 0.000 0.408 14 L N -0.048 121.185 121.223 0.018 0.000 2.093 14 L HA -0.228 4.111 4.340 -0.000 0.000 0.208 14 L C 2.666 179.546 176.870 0.018 0.000 1.085 14 L CA 1.369 56.219 54.840 0.017 0.000 0.755 14 L CB -0.604 41.457 42.059 0.003 0.000 0.904 14 L HN 0.303 nan 8.230 nan 0.000 0.435 15 Q N -0.613 119.194 119.800 0.012 0.000 2.050 15 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 15 Q C 2.391 178.401 176.000 0.017 0.000 0.980 15 Q CA 1.507 57.317 55.803 0.012 0.000 0.840 15 Q CB -0.231 28.511 28.738 0.007 0.000 0.898 15 Q HN 0.321 nan 8.270 nan 0.000 0.424 16 V N 1.047 120.972 119.914 0.019 0.000 2.295 16 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 16 V C 2.144 178.258 176.094 0.034 0.000 1.049 16 V CA 1.647 63.961 62.300 0.022 0.000 1.024 16 V CB -0.420 31.414 31.823 0.019 0.000 0.648 16 V HN 0.335 nan 8.190 nan 0.000 0.447 17 L N -0.887 120.367 121.223 0.051 0.000 2.156 17 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 17 L C 2.613 179.532 176.870 0.081 0.000 1.095 17 L CA 1.197 56.090 54.840 0.089 0.000 0.770 17 L CB -0.575 41.575 42.059 0.151 0.000 0.914 17 L HN 0.341 nan 8.230 nan 0.000 0.439 18 Q N -0.176 119.652 119.800 0.046 0.000 2.181 18 Q HA -0.216 4.124 4.340 -0.000 0.000 0.205 18 Q C 1.908 177.922 176.000 0.022 0.000 0.980 18 Q CA 1.275 57.093 55.803 0.026 0.000 0.862 18 Q CB 0.086 28.831 28.738 0.012 0.000 0.905 18 Q HN 0.475 nan 8.270 nan 0.000 0.429 19 E N -0.057 120.156 120.200 0.023 0.000 2.216 19 E HA 0.045 4.395 4.350 -0.000 0.000 0.192 19 E C 0.212 176.824 176.600 0.021 0.000 0.973 19 E CA 0.489 56.899 56.400 0.016 0.000 0.851 19 E CB 0.306 30.013 29.700 0.012 0.000 0.804 19 E HN 0.330 nan 8.360 nan 0.000 0.477 20 N N 0.598 119.317 118.700 0.031 0.000 2.762 20 N HA 0.162 4.902 4.740 -0.000 0.000 0.252 20 N C 0.579 176.116 175.510 0.046 0.000 1.269 20 N CA 0.015 53.082 53.050 0.028 0.000 0.799 20 N CB 1.456 39.953 38.487 0.017 0.000 1.173 20 N HN 0.005 nan 8.380 nan 0.000 0.516 21 G N 0.354 109.195 108.800 0.069 0.000 2.559 21 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.216 21 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.216 21 G C 1.227 176.135 174.900 0.014 0.000 1.126 21 G CA 0.317 45.495 45.100 0.130 0.000 0.778 21 G HN 0.340 nan 8.290 nan 0.000 0.543 22 R N -0.355 120.134 120.500 -0.018 0.000 2.546 22 R HA 0.347 4.687 4.340 -0.000 0.000 0.320 22 R C 0.077 176.340 176.300 -0.061 0.000 1.021 22 R CA -0.392 55.670 56.100 -0.064 0.000 1.088 22 R CB -0.129 30.149 30.300 -0.037 0.000 1.278 22 R HN 0.158 nan 8.270 nan 0.000 0.557 23 L N 2.512 123.706 121.223 -0.047 0.000 2.490 23 L HA 0.047 4.387 4.340 -0.000 0.000 0.274 23 L C 0.905 177.740 176.870 -0.058 0.000 1.201 23 L CA 0.167 54.984 54.840 -0.038 0.000 0.869 23 L CB 0.900 42.947 42.059 -0.020 0.000 1.123 23 L HN 0.307 nan 8.230 nan 0.000 0.484 24 T N -0.666 113.860 114.554 -0.046 0.000 2.748 24 T HA -0.026 4.323 4.350 -0.000 0.000 0.304 24 T C 0.976 175.652 174.700 -0.041 0.000 1.041 24 T CA -0.312 61.758 62.100 -0.049 0.000 1.033 24 T CB 0.730 69.576 68.868 -0.037 0.000 0.995 24 T HN 0.638 nan 8.240 nan 0.000 0.536 25 N N 0.083 118.759 118.700 -0.040 0.000 2.120 25 N HA -0.122 4.617 4.740 -0.000 0.000 0.188 25 N C 1.657 177.156 175.510 -0.019 0.000 1.024 25 N CA 1.480 54.513 53.050 -0.028 0.000 0.852 25 N CB -0.694 37.778 38.487 -0.025 0.000 1.003 25 N HN 0.482 nan 8.380 nan 0.000 0.424 26 V N 0.797 120.700 119.914 -0.019 0.000 2.295 26 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 26 V C 2.055 178.142 176.094 -0.012 0.000 1.049 26 V CA 1.906 64.198 62.300 -0.013 0.000 1.024 26 V CB -0.578 31.237 31.823 -0.013 0.000 0.648 26 V HN 0.410 nan 8.190 nan 0.000 0.447 27 E N -0.354 119.837 120.200 -0.014 0.000 2.110 27 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 27 E C 2.100 178.695 176.600 -0.008 0.000 0.988 27 E CA 1.330 57.724 56.400 -0.011 0.000 0.804 27 E CB -0.221 29.471 29.700 -0.014 0.000 0.745 27 E HN 0.412 nan 8.360 nan 0.000 0.458 28 L N 0.743 121.960 121.223 -0.010 0.000 2.027 28 L HA -0.150 4.189 4.340 -0.000 0.000 0.206 28 L C 2.399 179.268 176.870 -0.001 0.000 1.074 28 L CA 1.943 56.781 54.840 -0.004 0.000 0.745 28 L CB -0.775 41.282 42.059 -0.004 0.000 0.898 28 L HN -0.013 nan 8.230 nan 0.000 0.433 29 S N -0.909 114.789 115.700 -0.004 0.000 2.382 29 S HA -0.234 4.236 4.470 -0.000 0.000 0.228 29 S C 1.904 176.503 174.600 -0.002 0.000 1.027 29 S CA 1.544 59.743 58.200 -0.002 0.000 0.991 29 S CB -0.379 62.818 63.200 -0.004 0.000 0.823 29 S HN 0.614 nan 8.310 nan 0.000 0.469 30 E N 0.520 120.718 120.200 -0.003 0.000 2.118 30 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 30 E C 2.164 178.764 176.600 -0.001 0.000 0.992 30 E CA 1.326 57.725 56.400 -0.003 0.000 0.804 30 E CB -0.058 29.640 29.700 -0.004 0.000 0.741 30 E HN 0.670 nan 8.360 nan 0.000 0.458 31 R N 0.165 120.665 120.500 -0.000 0.000 2.334 31 R HA 0.055 4.395 4.340 -0.000 0.000 0.216 31 R C 1.711 178.012 176.300 0.002 0.000 0.905 31 R CA 0.619 56.719 56.100 0.001 0.000 1.064 31 R CB 0.215 30.516 30.300 0.002 0.000 1.046 31 R HN 0.136 nan 8.270 nan 0.000 0.508 32 V N -3.258 116.657 119.914 0.002 0.000 3.578 32 V HA 0.547 4.667 4.120 -0.000 0.000 0.290 32 V C 0.984 177.079 176.094 0.001 0.000 1.376 32 V CA 0.067 62.369 62.300 0.002 0.000 1.083 32 V CB 0.450 32.276 31.823 0.005 0.000 0.911 32 V HN 0.244 nan 8.190 nan 0.000 0.433 33 A N 0.157 122.977 122.820 0.000 0.000 3.009 33 A HA -0.125 4.195 4.320 -0.000 0.000 0.264 33 A C -0.208 177.375 177.584 -0.000 0.000 1.408 33 A CA 1.269 53.306 52.037 -0.000 0.000 0.789 33 A CB -2.295 16.704 19.000 -0.001 0.000 1.040 33 A HN 0.651 nan 8.150 nan 0.000 0.576 34 L N 0.277 121.500 121.223 0.000 0.000 2.408 34 L HA 0.528 4.868 4.340 -0.000 0.000 0.268 34 L C 0.759 177.629 176.870 -0.000 0.000 0.986 34 L CA -0.697 54.143 54.840 0.000 0.000 0.820 34 L CB 2.259 44.319 42.059 0.002 0.000 1.303 34 L HN 0.409 nan 8.230 nan 0.000 0.411 35 S N 2.414 118.114 115.700 -0.001 0.000 2.580 35 S HA 0.070 4.539 4.470 -0.000 0.000 0.266 35 S C -1.845 172.754 174.600 -0.002 0.000 1.354 35 S CA -0.903 57.296 58.200 -0.001 0.000 1.008 35 S CB 0.358 63.557 63.200 -0.001 0.000 0.898 35 S HN 0.487 nan 8.310 nan 0.000 0.555 36 P HA -0.106 nan 4.420 nan 0.000 0.216 36 P C 1.775 179.073 177.300 -0.003 0.000 1.150 36 P CA 1.115 64.213 63.100 -0.004 0.000 0.837 36 P CB -0.016 31.680 31.700 -0.005 0.000 0.786 37 S N -0.156 115.543 115.700 -0.002 0.000 2.343 37 S HA -0.055 4.414 4.470 -0.000 0.000 0.219 37 S C -0.459 174.141 174.600 0.000 0.000 1.033 37 S CA 1.822 60.021 58.200 -0.001 0.000 1.014 37 S CB -1.970 61.229 63.200 -0.001 0.000 0.915 37 S HN 0.079 nan 8.310 nan 0.000 0.435 38 P HA -0.018 nan 4.420 nan 0.000 0.220 38 P C 1.886 179.188 177.300 0.004 0.000 1.148 38 P CA 0.810 63.911 63.100 0.002 0.000 0.803 38 P CB -0.546 31.154 31.700 0.002 0.000 0.782 39 C N -0.624 118.678 119.300 0.003 0.000 2.453 39 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 39 C C 2.670 177.664 174.990 0.007 0.000 1.262 39 C CA 0.473 59.494 59.018 0.005 0.000 1.718 39 C CB -1.943 25.798 27.740 0.002 0.000 2.031 39 C HN 0.088 nan 8.230 nan 0.000 0.480 40 L N 1.579 122.804 121.223 0.003 0.000 2.012 40 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 40 L C 2.796 179.672 176.870 0.009 0.000 1.073 40 L CA 2.444 57.286 54.840 0.003 0.000 0.748 40 L CB -0.939 41.119 42.059 -0.002 0.000 0.891 40 L HN 0.415 nan 8.230 nan 0.000 0.431 41 R N -1.077 119.427 120.500 0.008 0.000 2.073 41 R HA -0.219 4.121 4.340 -0.000 0.000 0.234 41 R C 2.457 178.765 176.300 0.013 0.000 1.134 41 R CA 1.474 57.579 56.100 0.009 0.000 0.952 41 R CB -0.242 30.062 30.300 0.007 0.000 0.850 41 R HN 0.187 nan 8.270 nan 0.000 0.433 42 R N 0.877 121.385 120.500 0.013 0.000 2.092 42 R HA -0.021 4.318 4.340 -0.000 0.000 0.231 42 R C 2.161 178.476 176.300 0.024 0.000 1.119 42 R CA 1.280 57.389 56.100 0.015 0.000 0.970 42 R CB -0.833 29.474 30.300 0.012 0.000 0.864 42 R HN 0.355 nan 8.270 nan 0.000 0.440 43 L N 0.383 121.624 121.223 0.031 0.000 2.046 43 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 43 L C 2.281 179.187 176.870 0.060 0.000 1.077 43 L CA 1.748 56.620 54.840 0.052 0.000 0.747 43 L CB -0.349 41.744 42.059 0.058 0.000 0.896 43 L HN 0.298 nan 8.230 nan 0.000 0.432 44 K N -0.411 120.015 120.400 0.044 0.000 2.097 44 K HA -0.217 4.102 4.320 -0.000 0.000 0.205 44 K C 1.994 178.614 176.600 0.033 0.000 1.050 44 K CA 1.305 57.617 56.287 0.042 0.000 0.938 44 K CB 0.036 32.554 32.500 0.029 0.000 0.718 44 K HN 0.442 nan 8.250 nan 0.000 0.442 45 Q N 0.447 120.262 119.800 0.025 0.000 2.096 45 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 45 Q C 2.202 178.213 176.000 0.018 0.000 0.982 45 Q CA 1.507 57.321 55.803 0.018 0.000 0.850 45 Q CB -0.084 28.662 28.738 0.013 0.000 0.901 45 Q HN 0.336 nan 8.270 nan 0.000 0.422 46 L N 0.338 121.575 121.223 0.023 0.000 2.093 46 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 46 L C 2.154 179.032 176.870 0.013 0.000 1.085 46 L CA 1.169 56.019 54.840 0.017 0.000 0.755 46 L CB -0.285 41.788 42.059 0.024 0.000 0.904 46 L HN 0.248 nan 8.230 nan 0.000 0.435 47 E N 0.022 120.240 120.200 0.029 0.000 2.028 47 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 47 E C 1.753 178.361 176.600 0.014 0.000 0.988 47 E CA 1.341 57.756 56.400 0.024 0.000 0.799 47 E CB -0.013 29.730 29.700 0.071 0.000 0.755 47 E HN 0.389 nan 8.360 nan 0.000 0.447 48 D N 0.245 120.657 120.400 0.020 0.000 2.218 48 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 48 D C 1.531 177.836 176.300 0.008 0.000 0.976 48 D CA 1.026 55.035 54.000 0.014 0.000 0.853 48 D CB -0.141 40.669 40.800 0.016 0.000 0.939 48 D HN 0.164 nan 8.370 nan 0.000 0.481 49 A N -0.310 122.514 122.820 0.006 0.000 2.206 49 A HA 0.353 4.673 4.320 -0.000 0.000 0.211 49 A C 1.850 179.434 177.584 -0.000 0.000 1.158 49 A CA 1.120 53.159 52.037 0.004 0.000 0.761 49 A CB -0.341 18.662 19.000 0.004 0.000 0.801 49 A HN 0.248 nan 8.150 nan 0.000 0.473 50 G N -0.761 108.036 108.800 -0.005 0.000 2.148 50 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 50 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 50 G C 0.803 175.692 174.900 -0.018 0.000 0.981 50 G CA 0.596 45.689 45.100 -0.012 0.000 0.670 50 G HN 0.454 nan 8.290 nan 0.000 0.528 51 I N -0.229 120.330 120.570 -0.018 0.000 2.235 51 I HA -0.019 4.151 4.170 -0.000 0.000 0.241 51 I C 1.421 177.510 176.117 -0.047 0.000 1.085 51 I CA 0.873 62.161 61.300 -0.021 0.000 1.378 51 I CB -0.247 37.746 38.000 -0.011 0.000 1.076 51 I HN 0.050 nan 8.210 nan 0.000 0.415 52 V N 3.600 123.472 119.914 -0.069 0.000 2.405 52 V HA 0.051 4.171 4.120 -0.000 0.000 0.264 52 V C 1.351 177.347 176.094 -0.163 0.000 1.048 52 V CA 0.027 62.233 62.300 -0.156 0.000 0.966 52 V CB 0.559 32.263 31.823 -0.199 0.000 1.015 52 V HN 0.446 nan 8.190 nan 0.000 0.477 53 R N 3.479 123.883 120.500 -0.159 0.000 2.237 53 R HA 0.303 4.643 4.340 -0.000 0.000 0.195 53 R C 0.625 176.839 176.300 -0.144 0.000 0.956 53 R CA 0.028 56.061 56.100 -0.112 0.000 1.029 53 R CB 0.716 30.977 30.300 -0.064 0.000 0.972 53 R HN 0.636 nan 8.270 nan 0.000 0.493 54 Q N -0.323 119.322 119.800 -0.258 0.000 2.617 54 Q HA 0.234 4.573 4.340 -0.000 0.000 0.270 54 Q C -1.975 173.774 176.000 -0.419 0.000 0.967 54 Q CA -0.753 54.909 55.803 -0.235 0.000 0.887 54 Q CB 1.683 30.364 28.738 -0.094 0.000 1.516 54 Q HN 0.160 nan 8.270 nan 0.000 0.395 55 Y N 0.078 120.378 120.300 -0.001 0.000 2.341 55 Y HA 0.780 5.329 4.550 -0.000 0.000 0.337 55 Y C 0.048 175.944 175.900 -0.006 0.000 1.014 55 Y CA -0.450 57.647 58.100 -0.004 0.000 1.111 55 Y CB 2.237 40.694 38.460 -0.005 0.000 1.194 55 Y HN 0.581 nan 8.280 nan 0.000 0.462 56 A N 1.882 124.775 122.820 0.122 0.000 2.374 56 A HA 0.826 5.146 4.320 -0.000 0.000 0.305 56 A C -0.812 176.802 177.584 0.049 0.000 1.053 56 A CA -0.812 51.262 52.037 0.061 0.000 0.726 56 A CB 0.665 19.679 19.000 0.024 0.000 1.229 56 A HN 0.877 nan 8.150 nan 0.000 0.431 57 A N 2.454 125.292 122.820 0.030 0.000 2.492 57 A HA 0.557 4.876 4.320 -0.000 0.000 0.254 57 A C -0.174 177.409 177.584 -0.003 0.000 1.091 57 A CA 0.134 52.177 52.037 0.011 0.000 0.768 57 A CB -0.355 18.646 19.000 0.002 0.000 1.028 57 A HN 0.822 nan 8.150 nan 0.000 0.498 58 L N 3.638 124.857 121.223 -0.007 0.000 2.295 58 L HA 0.467 4.807 4.340 -0.000 0.000 0.285 58 L C -0.280 176.576 176.870 -0.022 0.000 1.035 58 L CA -0.324 54.506 54.840 -0.017 0.000 0.806 58 L CB 1.092 43.139 42.059 -0.019 0.000 1.214 58 L HN 0.582 nan 8.230 nan 0.000 0.426 59 L N 1.470 122.668 121.223 -0.042 0.000 2.334 59 L HA 0.437 4.777 4.340 -0.000 0.000 0.270 59 L C 0.445 177.285 176.870 -0.050 0.000 1.018 59 L CA -0.556 54.254 54.840 -0.050 0.000 0.811 59 L CB 1.912 43.926 42.059 -0.075 0.000 1.271 59 L HN 0.553 nan 8.230 nan 0.000 0.443 60 S N 1.256 116.936 115.700 -0.033 0.000 2.474 60 S HA 0.244 4.714 4.470 -0.000 0.000 0.276 60 S C -1.702 172.869 174.600 -0.049 0.000 1.227 60 S CA -1.276 56.915 58.200 -0.016 0.000 1.050 60 S CB 1.028 64.231 63.200 0.006 0.000 0.939 60 S HN 0.349 nan 8.310 nan 0.000 0.490 61 P HA -0.061 nan 4.420 nan 0.000 0.216 61 P C 0.821 178.124 177.300 0.005 0.000 1.153 61 P CA 1.092 64.136 63.100 -0.093 0.000 0.848 61 P CB 0.136 31.837 31.700 0.003 0.000 0.787 62 E N -0.210 120.015 120.200 0.042 0.000 2.106 62 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 62 E C 2.116 178.731 176.600 0.025 0.000 0.984 62 E CA 1.550 57.979 56.400 0.047 0.000 0.806 62 E CB -1.073 28.659 29.700 0.053 0.000 0.750 62 E HN 0.308 nan 8.360 nan 0.000 0.458 63 S N 0.193 115.900 115.700 0.011 0.000 2.442 63 S HA -0.124 4.346 4.470 -0.000 0.000 0.236 63 S C 1.629 176.227 174.600 -0.004 0.000 1.007 63 S CA 1.049 59.250 58.200 0.003 0.000 0.965 63 S CB -0.368 62.831 63.200 -0.003 0.000 0.773 63 S HN 0.204 nan 8.310 nan 0.000 0.504 64 V N -1.854 118.052 119.914 -0.012 0.000 2.940 64 V HA 0.498 4.618 4.120 -0.000 0.000 0.366 64 V C 0.284 176.377 176.094 -0.002 0.000 1.353 64 V CA -0.112 62.178 62.300 -0.017 0.000 1.232 64 V CB -1.380 30.417 31.823 -0.043 0.000 1.278 64 V HN 0.421 nan 8.190 nan 0.000 0.546 65 N N 0.840 119.550 118.700 0.017 0.000 2.735 65 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 65 N C -0.452 175.093 175.510 0.059 0.000 1.083 65 N CA 1.004 54.075 53.050 0.036 0.000 0.703 65 N CB -1.600 36.906 38.487 0.031 0.000 1.005 65 N HN 0.770 nan 8.380 nan 0.000 0.550 66 L N -0.545 120.720 121.223 0.070 0.000 2.417 66 L HA 0.449 4.789 4.340 -0.000 0.000 0.258 66 L C 1.670 178.659 176.870 0.198 0.000 1.088 66 L CA -0.049 54.877 54.840 0.143 0.000 0.975 66 L CB 0.766 42.898 42.059 0.122 0.000 1.341 66 L HN 0.287 nan 8.230 nan 0.000 0.431 67 G N 1.827 110.716 108.800 0.149 0.000 2.880 67 G HA2 0.049 4.009 3.960 -0.000 0.000 0.209 67 G HA3 0.049 4.009 3.960 -0.000 0.000 0.209 67 G C 0.184 175.151 174.900 0.112 0.000 1.157 67 G CA 0.099 45.270 45.100 0.119 0.000 0.779 67 G HN 0.279 nan 8.290 nan 0.000 0.539 68 L N 0.550 121.862 121.223 0.149 0.000 2.319 68 L HA 0.502 4.842 4.340 -0.000 0.000 0.281 68 L C -0.537 176.388 176.870 0.091 0.000 1.005 68 L CA -0.777 54.132 54.840 0.114 0.000 0.828 68 L CB 1.962 44.084 42.059 0.104 0.000 1.227 68 L HN 0.052 nan 8.230 nan 0.000 0.415 69 Q N 3.736 123.496 119.800 -0.068 0.000 2.322 69 Q HA 0.816 5.156 4.340 -0.000 0.000 0.265 69 Q C -1.356 174.539 176.000 -0.176 0.000 0.985 69 Q CA -0.676 54.872 55.803 -0.424 0.000 0.849 69 Q CB 1.731 30.058 28.738 -0.684 0.000 1.274 69 Q HN 0.823 nan 8.270 nan 0.000 0.449 70 A N 3.869 126.536 122.820 -0.255 0.000 2.365 70 A HA 0.713 5.033 4.320 -0.000 0.000 0.318 70 A C -1.564 175.758 177.584 -0.436 0.000 1.091 70 A CA -0.534 51.346 52.037 -0.261 0.000 0.763 70 A CB 0.737 19.725 19.000 -0.019 0.000 1.248 70 A HN 0.720 nan 8.150 nan 0.000 0.442 71 F N 1.886 121.695 119.950 -0.235 0.000 2.388 71 F HA 0.517 5.044 4.527 -0.000 0.000 0.358 71 F C 0.032 175.782 175.800 -0.082 0.000 1.122 71 F CA -0.198 57.740 58.000 -0.102 0.000 1.056 71 F CB 1.569 40.509 39.000 -0.100 0.000 1.155 71 F HN 0.328 nan 8.300 nan 0.000 0.461 72 I N 4.577 125.252 120.570 0.175 0.000 2.355 72 I HA 0.403 4.573 4.170 -0.000 0.000 0.288 72 I C -0.332 175.908 176.117 0.205 0.000 0.999 72 I CA -0.780 60.637 61.300 0.194 0.000 1.163 72 I CB 1.310 39.488 38.000 0.297 0.000 1.316 72 I HN 0.446 nan 8.210 nan 0.000 0.454 73 R N 5.486 126.075 120.500 0.149 0.000 2.196 73 R HA 0.505 4.845 4.340 -0.000 0.000 0.340 73 R C -0.900 175.469 176.300 0.115 0.000 1.043 73 R CA -0.517 55.663 56.100 0.133 0.000 0.883 73 R CB 1.294 31.643 30.300 0.083 0.000 1.078 73 R HN 0.353 nan 8.270 nan 0.000 0.462 74 V N 2.130 122.126 119.914 0.137 0.000 2.435 74 V HA 0.197 4.317 4.120 -0.000 0.000 0.290 74 V C 0.159 176.271 176.094 0.030 0.000 1.030 74 V CA -0.519 61.816 62.300 0.059 0.000 0.881 74 V CB 1.813 33.638 31.823 0.003 0.000 0.983 74 V HN 0.674 nan 8.190 nan 0.000 0.445 75 S N 4.515 120.200 115.700 -0.025 0.000 2.457 75 S HA 0.599 5.069 4.470 -0.000 0.000 0.289 75 S C -0.520 174.025 174.600 -0.091 0.000 1.163 75 S CA -0.432 57.751 58.200 -0.029 0.000 1.078 75 S CB 0.559 63.748 63.200 -0.019 0.000 0.987 75 S HN 0.542 nan 8.310 nan 0.000 0.482 76 I N 4.901 125.432 120.570 -0.064 0.000 2.532 76 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 76 I C 0.511 176.597 176.117 -0.052 0.000 1.014 76 I CA -0.410 60.822 61.300 -0.114 0.000 1.340 76 I CB 0.885 38.887 38.000 0.003 0.000 1.422 76 I HN 0.654 nan 8.210 nan 0.000 0.528 77 R N 4.799 125.268 120.500 -0.052 0.000 2.543 77 R HA 0.170 4.509 4.340 -0.000 0.000 0.277 77 R C -0.089 176.220 176.300 0.015 0.000 1.074 77 R CA -0.670 55.426 56.100 -0.006 0.000 1.076 77 R CB 0.361 30.670 30.300 0.015 0.000 0.993 77 R HN 0.329 nan 8.270 nan 0.000 0.459 78 K N 2.675 123.087 120.400 0.020 0.000 2.187 78 K HA 0.242 4.562 4.320 -0.000 0.000 0.242 78 K C -1.163 175.459 176.600 0.037 0.000 1.179 78 K CA 0.082 56.385 56.287 0.027 0.000 1.097 78 K CB 0.234 32.746 32.500 0.019 0.000 1.634 78 K HN 0.686 nan 8.250 nan 0.000 0.335 79 A N 2.234 125.084 122.820 0.050 0.000 2.527 79 A HA 0.493 4.813 4.320 -0.000 0.000 0.293 79 A C -0.993 176.633 177.584 0.071 0.000 1.117 79 A CA -0.854 51.221 52.037 0.063 0.000 0.723 79 A CB 1.112 20.163 19.000 0.086 0.000 1.313 79 A HN 0.335 nan 8.150 nan 0.000 0.411 80 K N 0.911 121.352 120.400 0.067 0.000 2.401 80 K HA 0.336 4.655 4.320 -0.000 0.000 0.278 80 K C -0.356 176.301 176.600 0.096 0.000 1.018 80 K CA 1.344 57.671 56.287 0.067 0.000 0.981 80 K CB -0.042 32.488 32.500 0.050 0.000 0.933 80 K HN 0.615 nan 8.250 nan 0.000 0.477 81 D N 1.226 121.682 120.400 0.094 0.000 2.911 81 D HA -0.243 4.397 4.640 -0.000 0.000 0.199 81 D C 0.819 177.207 176.300 0.145 0.000 1.041 81 D CA 1.497 55.568 54.000 0.118 0.000 1.013 81 D CB -1.410 39.470 40.800 0.133 0.000 1.093 81 D HN 0.526 nan 8.370 nan 0.000 0.431 82 A N 0.601 123.496 122.820 0.125 0.000 1.865 82 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 82 A C 2.196 179.817 177.584 0.063 0.000 1.191 82 A CA 2.104 54.188 52.037 0.078 0.000 0.623 82 A CB -0.367 18.661 19.000 0.047 0.000 0.826 82 A HN 0.367 nan 8.150 nan 0.000 0.444 83 R N -0.749 119.808 120.500 0.094 0.000 2.081 83 R HA -0.126 4.213 4.340 -0.000 0.000 0.235 83 R C 2.104 178.470 176.300 0.109 0.000 1.131 83 R CA 1.579 57.765 56.100 0.143 0.000 0.960 83 R CB -0.304 30.123 30.300 0.212 0.000 0.856 83 R HN 0.514 nan 8.270 nan 0.000 0.436 84 E N 0.549 120.803 120.200 0.089 0.000 2.072 84 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 84 E C 1.570 178.191 176.600 0.034 0.000 0.985 84 E CA 1.194 57.627 56.400 0.055 0.000 0.801 84 E CB -0.176 29.558 29.700 0.057 0.000 0.750 84 E HN 0.233 nan 8.360 nan 0.000 0.452 85 D N -0.302 120.151 120.400 0.089 0.000 2.144 85 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 85 D C 1.666 178.013 176.300 0.078 0.000 0.978 85 D CA 0.591 54.672 54.000 0.135 0.000 0.833 85 D CB -0.333 40.636 40.800 0.281 0.000 0.961 85 D HN 0.124 nan 8.370 nan 0.000 0.470 86 F N 1.821 121.639 119.950 -0.220 0.000 2.102 86 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 86 F C 2.211 177.711 175.800 -0.501 0.000 1.105 86 F CA 1.368 59.029 58.000 -0.565 0.000 1.239 86 F CB -0.387 38.244 39.000 -0.615 0.000 0.991 86 F HN -0.059 nan 8.300 nan 0.000 0.474 87 A N 0.442 123.041 122.820 -0.368 0.000 1.877 87 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 87 A C 2.439 179.772 177.584 -0.418 0.000 1.186 87 A CA 1.951 53.748 52.037 -0.399 0.000 0.620 87 A CB -1.611 17.302 19.000 -0.146 0.000 0.822 87 A HN 0.502 nan 8.150 nan 0.000 0.443 88 A N -0.726 121.921 122.820 -0.289 0.000 1.933 88 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 88 A C 2.455 179.806 177.584 -0.388 0.000 1.175 88 A CA 2.144 54.032 52.037 -0.248 0.000 0.628 88 A CB -0.768 18.158 19.000 -0.123 0.000 0.814 88 A HN 0.458 nan 8.150 nan 0.000 0.444 89 S N -0.498 114.878 115.700 -0.542 0.000 2.345 89 S HA -0.100 4.370 4.470 -0.000 0.000 0.219 89 S C 1.914 175.553 174.600 -1.602 0.000 1.031 89 S CA 1.252 58.927 58.200 -0.874 0.000 0.984 89 S CB -0.510 62.311 63.200 -0.632 0.000 0.874 89 S HN 0.336 nan 8.310 nan 0.000 0.451 90 V N 2.325 121.250 119.914 -1.647 0.000 2.370 90 V HA -0.244 3.876 4.120 -0.000 0.000 0.252 90 V C 2.361 178.094 176.094 -0.601 0.000 1.068 90 V CA 1.758 63.347 62.300 -1.186 0.000 1.061 90 V CB -0.703 30.529 31.823 -0.986 0.000 0.656 90 V HN 0.391 nan 8.190 nan 0.000 0.455 91 R N -0.165 120.030 120.500 -0.508 0.000 2.189 91 R HA -0.060 4.280 4.340 -0.000 0.000 0.223 91 R C 1.694 177.865 176.300 -0.215 0.000 1.092 91 R CA 0.649 56.576 56.100 -0.289 0.000 0.989 91 R CB -0.063 30.096 30.300 -0.235 0.000 0.876 91 R HN 0.399 nan 8.270 nan 0.000 0.457 92 K N -0.683 119.545 120.400 -0.286 0.000 2.372 92 K HA 0.050 4.370 4.320 -0.000 0.000 0.200 92 K C -0.484 176.153 176.600 0.061 0.000 1.022 92 K CA 0.095 56.306 56.287 -0.126 0.000 1.125 92 K CB 0.551 32.978 32.500 -0.122 0.000 0.855 92 K HN 0.060 nan 8.250 nan 0.000 0.524 93 W N 2.570 123.845 121.300 -0.042 0.000 2.317 93 W HA 0.275 4.935 4.660 -0.000 0.000 0.327 93 W C -1.878 174.587 176.519 -0.091 0.000 1.036 93 W CA -2.882 54.451 57.345 -0.021 0.000 1.419 93 W CB 0.685 30.175 29.460 0.050 0.000 1.253 93 W HN -0.062 nan 8.180 nan 0.000 0.392 94 P HA -0.210 nan 4.420 nan 0.000 0.218 94 P C 1.592 178.834 177.300 -0.098 0.000 1.149 94 P CA 1.906 65.001 63.100 -0.007 0.000 0.817 94 P CB 0.290 31.982 31.700 -0.014 0.000 0.785 95 E N -0.224 119.853 120.200 -0.206 0.000 2.265 95 E HA -0.072 4.278 4.350 -0.000 0.000 0.196 95 E C 0.321 176.707 176.600 -0.357 0.000 0.996 95 E CA 0.792 56.923 56.400 -0.448 0.000 0.832 95 E CB -0.863 28.275 29.700 -0.937 0.000 0.756 95 E HN 0.090 nan 8.360 nan 0.000 0.491 96 V N 2.438 122.247 119.914 -0.175 0.000 2.368 96 V HA 0.025 4.145 4.120 -0.000 0.000 0.266 96 V C 1.038 177.109 176.094 -0.039 0.000 1.045 96 V CA -0.257 62.005 62.300 -0.064 0.000 0.899 96 V CB 1.129 33.007 31.823 0.093 0.000 1.006 96 V HN 0.049 nan 8.190 nan 0.000 0.470 97 L N 3.738 124.948 121.223 -0.023 0.000 2.168 97 L HA 0.216 4.555 4.340 -0.000 0.000 0.203 97 L C 1.056 177.901 176.870 -0.042 0.000 1.078 97 L CA 1.412 56.249 54.840 -0.005 0.000 0.780 97 L CB 0.087 42.190 42.059 0.074 0.000 0.939 97 L HN 0.640 nan 8.230 nan 0.000 0.451 98 S N -2.195 113.465 115.700 -0.066 0.000 2.548 98 S HA 0.561 5.031 4.470 -0.000 0.000 0.286 98 S C -1.373 173.063 174.600 -0.272 0.000 1.098 98 S CA -0.792 57.283 58.200 -0.209 0.000 0.930 98 S CB 2.445 65.621 63.200 -0.039 0.000 1.070 98 S HN 0.119 nan 8.310 nan 0.000 0.480 99 C N 3.578 122.549 119.300 -0.548 0.000 2.551 99 C HA 0.797 5.257 4.460 -0.000 0.000 0.332 99 C C -2.097 172.593 174.990 -0.500 0.000 1.139 99 C CA -0.727 58.110 59.018 -0.302 0.000 1.328 99 C CB -0.709 26.948 27.740 -0.138 0.000 1.903 99 C HN 0.785 nan 8.230 nan 0.000 0.459 100 F N 4.461 124.549 119.950 0.230 0.000 2.539 100 F HA 0.645 5.172 4.527 -0.000 0.000 0.318 100 F C 0.638 176.534 175.800 0.161 0.000 1.135 100 F CA -0.406 57.700 58.000 0.177 0.000 0.915 100 F CB 1.524 40.591 39.000 0.112 0.000 1.176 100 F HN 0.825 nan 8.300 nan 0.000 0.440 101 A N 4.868 127.820 122.820 0.219 0.000 2.450 101 A HA 0.656 4.976 4.320 -0.000 0.000 0.255 101 A C -0.552 177.016 177.584 -0.027 0.000 1.096 101 A CA -0.048 51.889 52.037 -0.167 0.000 0.778 101 A CB 0.098 18.946 19.000 -0.252 0.000 1.031 101 A HN 0.812 nan 8.150 nan 0.000 0.494 102 L N 1.428 122.601 121.223 -0.083 0.000 2.279 102 L HA 0.476 4.816 4.340 -0.000 0.000 0.262 102 L C 1.603 178.437 176.870 -0.060 0.000 1.019 102 L CA -0.350 54.471 54.840 -0.031 0.000 0.823 102 L CB 2.293 44.355 42.059 0.005 0.000 1.358 102 L HN 0.900 nan 8.230 nan 0.000 0.432 103 T N -3.240 111.288 114.554 -0.042 0.000 3.067 103 T HA 0.108 4.458 4.350 -0.000 0.000 0.261 103 T C 0.828 175.506 174.700 -0.038 0.000 1.110 103 T CA 0.418 62.494 62.100 -0.041 0.000 1.113 103 T CB 0.065 68.912 68.868 -0.035 0.000 0.917 103 T HN 0.663 nan 8.240 nan 0.000 0.499 104 G N 1.820 110.599 108.800 -0.034 0.000 2.714 104 G HA2 0.356 4.316 3.960 -0.000 0.000 0.197 104 G HA3 0.356 4.316 3.960 -0.000 0.000 0.197 104 G C 0.781 175.664 174.900 -0.028 0.000 1.449 104 G CA 0.090 45.172 45.100 -0.028 0.000 1.065 104 G HN 0.468 nan 8.290 nan 0.000 0.575 105 E N -1.045 119.142 120.200 -0.021 0.000 2.216 105 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 105 E C 0.312 176.904 176.600 -0.014 0.000 0.988 105 E CA 0.737 57.126 56.400 -0.017 0.000 0.834 105 E CB -0.253 29.440 29.700 -0.012 0.000 0.772 105 E HN 0.159 nan 8.360 nan 0.000 0.479 106 T N 2.273 116.822 114.554 -0.008 0.000 2.761 106 T HA 0.041 4.391 4.350 -0.000 0.000 0.296 106 T C -0.060 174.628 174.700 -0.020 0.000 0.934 106 T CA -0.477 61.628 62.100 0.008 0.000 1.091 106 T CB 1.273 70.163 68.868 0.037 0.000 0.896 106 T HN 0.074 nan 8.240 nan 0.000 0.515 107 D N 1.852 122.233 120.400 -0.032 0.000 2.097 107 D HA -0.015 4.625 4.640 -0.000 0.000 0.197 107 D C -0.039 176.065 176.300 -0.327 0.000 0.984 107 D CA 1.615 55.519 54.000 -0.159 0.000 0.826 107 D CB 0.087 40.842 40.800 -0.075 0.000 0.973 107 D HN 0.587 nan 8.370 nan 0.000 0.460 108 Y N -0.771 119.562 120.300 0.054 0.000 2.442 108 Y HA 0.421 4.971 4.550 -0.000 0.000 0.344 108 Y C -0.636 175.365 175.900 0.168 0.000 0.976 108 Y CA -1.184 56.999 58.100 0.138 0.000 1.040 108 Y CB 1.973 40.551 38.460 0.197 0.000 1.228 108 Y HN -0.237 nan 8.280 nan 0.000 0.451 109 L N 4.387 125.830 121.223 0.367 0.000 2.296 109 L HA 0.645 4.985 4.340 -0.000 0.000 0.286 109 L C -1.686 175.396 176.870 0.353 0.000 1.023 109 L CA -0.639 54.406 54.840 0.341 0.000 0.812 109 L CB 0.777 43.036 42.059 0.333 0.000 1.223 109 L HN 0.497 nan 8.230 nan 0.000 0.421 110 L N 4.377 125.779 121.223 0.299 0.000 2.334 110 L HA 0.569 4.909 4.340 -0.000 0.000 0.276 110 L C -0.246 176.681 176.870 0.095 0.000 1.014 110 L CA -0.079 54.888 54.840 0.212 0.000 0.815 110 L CB 1.696 43.919 42.059 0.273 0.000 1.268 110 L HN 0.631 nan 8.230 nan 0.000 0.428 111 Q N 1.941 121.727 119.800 -0.023 0.000 2.333 111 Q HA 0.833 5.173 4.340 -0.000 0.000 0.268 111 Q C -1.429 174.454 176.000 -0.196 0.000 1.007 111 Q CA -0.526 55.100 55.803 -0.294 0.000 0.810 111 Q CB 1.761 30.335 28.738 -0.273 0.000 1.264 111 Q HN 0.809 nan 8.270 nan 0.000 0.452 112 A N 3.690 126.349 122.820 -0.268 0.000 2.498 112 A HA 0.810 5.130 4.320 -0.000 0.000 0.298 112 A C -1.795 175.566 177.584 -0.372 0.000 1.075 112 A CA -0.554 51.359 52.037 -0.207 0.000 0.714 112 A CB 1.107 20.081 19.000 -0.043 0.000 1.299 112 A HN 0.703 nan 8.150 nan 0.000 0.407 113 F N 0.265 119.923 119.950 -0.487 0.000 2.532 113 F HA 0.793 5.320 4.527 -0.000 0.000 0.321 113 F C -0.591 174.765 175.800 -0.740 0.000 1.089 113 F CA -0.136 57.645 58.000 -0.363 0.000 0.926 113 F CB 2.067 40.928 39.000 -0.232 0.000 1.168 113 F HN 0.506 nan 8.300 nan 0.000 0.459 114 F N -0.812 119.243 119.950 0.174 0.000 2.643 114 F HA 0.304 4.831 4.527 -0.000 0.000 0.314 114 F C 1.102 176.973 175.800 0.120 0.000 1.096 114 F CA -0.836 57.242 58.000 0.130 0.000 0.953 114 F CB 1.658 40.757 39.000 0.165 0.000 1.345 114 F HN 0.471 nan 8.300 nan 0.000 0.468 115 T N -2.762 111.961 114.554 0.280 0.000 2.812 115 T HA 0.105 4.455 4.350 -0.000 0.000 0.264 115 T C -0.123 174.664 174.700 0.145 0.000 1.042 115 T CA 1.649 63.853 62.100 0.173 0.000 1.140 115 T CB -0.387 68.559 68.868 0.131 0.000 0.870 115 T HN 0.681 nan 8.240 nan 0.000 0.445 119 A N 0.414 123.274 122.820 0.066 0.000 1.877 119 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 119 A C 1.965 179.607 177.584 0.096 0.000 1.186 119 A CA 1.550 53.705 52.037 0.197 0.000 0.620 119 A CB -1.178 18.003 19.000 0.301 0.000 0.822 119 A HN 0.427 nan 8.150 nan 0.000 0.443 120 F N 1.647 121.427 119.950 -0.283 0.000 2.120 120 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 120 F C 2.570 178.204 175.800 -0.277 0.000 1.095 120 F CA 1.969 59.547 58.000 -0.703 0.000 1.249 120 F CB -0.365 38.276 39.000 -0.598 0.000 0.995 120 F HN 0.214 nan 8.300 nan 0.000 0.480 121 S N -0.915 114.697 115.700 -0.147 0.000 2.356 121 S HA -0.230 4.240 4.470 -0.000 0.000 0.223 121 S C 1.721 176.200 174.600 -0.202 0.000 1.032 121 S CA 1.519 59.602 58.200 -0.194 0.000 1.005 121 S CB -0.817 62.280 63.200 -0.172 0.000 0.867 121 S HN 0.595 nan 8.310 nan 0.000 0.449 122 H N -0.327 118.699 119.070 -0.074 0.000 2.319 122 H HA -0.122 4.434 4.556 -0.000 0.000 0.297 122 H C 1.977 177.252 175.328 -0.087 0.000 1.097 122 H CA 1.829 57.845 56.048 -0.053 0.000 1.285 122 H CB -0.226 29.541 29.762 0.009 0.000 1.368 122 H HN 0.415 nan 8.280 nan 0.000 0.495 123 F N 0.798 120.679 119.950 -0.114 0.000 2.075 123 F HA -0.200 4.327 4.527 0.000 0.000 0.297 123 F C 2.195 177.783 175.800 -0.352 0.000 1.113 123 F CA 0.999 58.868 58.000 -0.218 0.000 1.218 123 F CB -0.730 38.204 39.000 -0.109 0.000 0.984 123 F HN -0.106 nan 8.300 nan 0.000 0.472 124 V N 0.994 120.497 119.914 -0.686 0.000 2.255 124 V HA -0.318 3.801 4.120 -0.000 0.000 0.247 124 V C 2.513 178.332 176.094 -0.457 0.000 1.051 124 V CA 2.296 64.170 62.300 -0.711 0.000 1.018 124 V CB -0.709 30.734 31.823 -0.634 0.000 0.641 124 V HN 0.411 nan 8.190 nan 0.000 0.445 125 L N -0.389 120.657 121.223 -0.295 0.000 2.072 125 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 125 L C 2.189 178.967 176.870 -0.155 0.000 1.079 125 L CA 1.471 56.207 54.840 -0.173 0.000 0.752 125 L CB -0.551 41.450 42.059 -0.097 0.000 0.906 125 L HN 0.364 nan 8.230 nan 0.000 0.436 126 D N -1.751 118.556 120.400 -0.155 0.000 2.271 126 D HA -0.038 4.602 4.640 -0.000 0.000 0.206 126 D C 1.830 178.029 176.300 -0.168 0.000 0.967 126 D CA 1.001 54.934 54.000 -0.111 0.000 0.867 126 D CB 0.375 41.143 40.800 -0.053 0.000 0.960 126 D HN 0.227 nan 8.370 nan 0.000 0.509 127 T N 0.290 114.637 114.554 -0.345 0.000 3.138 127 T HA 0.071 4.421 4.350 -0.000 0.000 0.245 127 T C 1.620 176.010 174.700 -0.516 0.000 0.982 127 T CA -0.212 61.626 62.100 -0.437 0.000 1.134 127 T CB 0.239 68.733 68.868 -0.624 0.000 1.032 127 T HN -0.064 nan 8.240 nan 0.000 0.442 128 L N 1.669 122.377 121.223 -0.858 0.000 2.022 128 L HA 0.293 4.633 4.340 -0.000 0.000 0.204 128 L C 2.024 178.791 176.870 -0.173 0.000 1.076 128 L CA 1.687 56.172 54.840 -0.591 0.000 0.749 128 L CB -0.828 40.744 42.059 -0.811 0.000 0.903 128 L HN 0.189 nan 8.230 nan 0.000 0.439 129 L N -0.171 120.925 121.223 -0.211 0.000 2.265 129 L HA -0.114 4.225 4.340 -0.000 0.000 0.215 129 L C 2.292 179.144 176.870 -0.029 0.000 1.117 129 L CA 1.166 55.950 54.840 -0.094 0.000 0.782 129 L CB -0.753 41.243 42.059 -0.104 0.000 0.914 129 L HN 0.529 nan 8.230 nan 0.000 0.441 130 S N -2.696 112.984 115.700 -0.034 0.000 2.558 130 S HA -0.057 4.413 4.470 -0.000 0.000 0.217 130 S C 0.940 175.595 174.600 0.093 0.000 0.975 130 S CA -0.319 57.890 58.200 0.015 0.000 0.912 130 S CB -0.442 62.748 63.200 -0.016 0.000 0.776 130 S HN 0.353 nan 8.310 nan 0.000 0.526 131 H N 3.437 122.541 119.070 0.056 0.000 2.886 131 H HA 0.019 4.575 4.556 -0.000 0.000 0.329 131 H C 1.787 177.148 175.328 0.055 0.000 1.044 131 H CA 0.875 56.998 56.048 0.125 0.000 1.456 131 H CB 0.433 30.346 29.762 0.252 0.000 1.464 131 H HN 0.552 nan 8.280 nan 0.000 0.573 132 H N 2.931 122.053 119.070 0.086 0.000 2.456 132 H HA -0.075 4.481 4.556 -0.000 0.000 0.296 132 H C 1.431 176.876 175.328 0.195 0.000 1.079 132 H CA 1.139 57.248 56.048 0.101 0.000 1.322 132 H CB -0.293 29.474 29.762 0.009 0.000 1.388 132 H HN 0.654 nan 8.280 nan 0.000 0.538 133 G N 1.172 109.870 108.800 -0.169 0.000 2.813 133 G HA2 0.117 4.076 3.960 -0.000 0.000 0.209 133 G HA3 0.117 4.076 3.960 -0.000 0.000 0.209 133 G C 0.325 175.150 174.900 -0.124 0.000 1.150 133 G CA 0.112 45.131 45.100 -0.134 0.000 0.785 133 G HN 0.243 nan 8.290 nan 0.000 0.535 134 V N 0.968 120.846 119.914 -0.061 0.000 2.364 134 V HA 0.177 4.297 4.120 -0.000 0.000 0.272 134 V C 1.083 177.139 176.094 -0.063 0.000 1.036 134 V CA -0.314 61.900 62.300 -0.144 0.000 0.880 134 V CB 1.451 33.220 31.823 -0.090 0.000 0.991 134 V HN 0.391 nan 8.190 nan 0.000 0.460 135 Q N 3.046 122.800 119.800 -0.077 0.000 2.089 135 Q HA 0.020 4.360 4.340 -0.000 0.000 0.195 135 Q C 0.251 176.233 176.000 -0.031 0.000 0.963 135 Q CA 1.209 56.990 55.803 -0.036 0.000 0.834 135 Q CB 0.511 29.231 28.738 -0.030 0.000 0.906 135 Q HN 0.842 nan 8.270 nan 0.000 0.452 136 D N -2.175 118.200 120.400 -0.042 0.000 2.653 136 D HA 0.594 5.233 4.640 -0.000 0.000 0.258 136 D C -2.078 174.209 176.300 -0.021 0.000 1.252 136 D CA -0.178 53.807 54.000 -0.025 0.000 0.777 136 D CB 1.977 42.771 40.800 -0.010 0.000 1.339 136 D HN 0.216 nan 8.370 nan 0.000 0.422 137 A N 1.085 123.905 122.820 -0.001 0.000 2.515 137 A HA 0.758 5.078 4.320 -0.000 0.000 0.298 137 A C -1.455 176.159 177.584 0.049 0.000 1.059 137 A CA -0.659 51.395 52.037 0.029 0.000 0.698 137 A CB 1.676 20.694 19.000 0.031 0.000 1.289 137 A HN 0.473 nan 8.150 nan 0.000 0.404 138 Q N 0.456 120.296 119.800 0.065 0.000 2.389 138 Q HA 0.836 5.176 4.340 -0.000 0.000 0.277 138 Q C -1.197 174.838 176.000 0.058 0.000 1.082 138 Q CA -0.799 55.043 55.803 0.066 0.000 0.810 138 Q CB 2.141 30.904 28.738 0.042 0.000 1.374 138 Q HN 0.462 nan 8.270 nan 0.000 0.422 139 S N 0.819 116.532 115.700 0.021 0.000 2.570 139 S HA 0.763 5.233 4.470 -0.000 0.000 0.286 139 S C -1.283 173.090 174.600 -0.379 0.000 1.099 139 S CA -0.736 57.370 58.200 -0.157 0.000 0.913 139 S CB 2.045 65.164 63.200 -0.135 0.000 1.085 139 S HN 0.626 nan 8.310 nan 0.000 0.480 140 S N 0.379 115.737 115.700 -0.569 0.000 2.599 140 S HA 0.891 5.361 4.470 -0.000 0.000 0.287 140 S C -1.912 172.216 174.600 -0.787 0.000 1.105 140 S CA -0.573 57.336 58.200 -0.485 0.000 0.899 140 S CB 0.522 63.633 63.200 -0.149 0.000 1.100 140 S HN 0.461 nan 8.310 nan 0.000 0.482 141 F N 0.896 120.840 119.950 -0.009 0.000 2.588 141 F HA 0.509 5.036 4.527 -0.000 0.000 0.314 141 F C -0.167 175.645 175.800 0.020 0.000 1.069 141 F CA -1.004 56.975 58.000 -0.035 0.000 0.931 141 F CB 1.483 40.396 39.000 -0.144 0.000 1.260 141 F HN 0.209 nan 8.300 nan 0.000 0.465 142 V N 3.948 123.984 119.914 0.202 0.000 2.446 142 V HA 0.029 4.148 4.120 -0.000 0.000 0.276 142 V C 0.906 177.058 176.094 0.097 0.000 1.030 142 V CA 0.302 62.684 62.300 0.138 0.000 1.033 142 V CB 0.479 32.370 31.823 0.114 0.000 0.993 142 V HN 0.741 nan 8.190 nan 0.000 0.477 143 L N 3.693 124.959 121.223 0.072 0.000 2.249 143 L HA 0.253 4.593 4.340 -0.000 0.000 0.207 143 L C 1.037 177.932 176.870 0.043 0.000 1.090 143 L CA 0.852 55.720 54.840 0.048 0.000 0.802 143 L CB 0.047 42.127 42.059 0.035 0.000 0.947 143 L HN 0.570 nan 8.230 nan 0.000 0.453 144 K N 0.383 120.811 120.400 0.046 0.000 2.569 144 K HA 0.136 4.456 4.320 -0.000 0.000 0.259 144 K C -1.296 175.336 176.600 0.053 0.000 0.932 144 K CA -0.479 55.835 56.287 0.045 0.000 0.833 144 K CB 2.043 34.563 32.500 0.033 0.000 1.340 144 K HN -0.157 nan 8.250 nan 0.000 0.429 145 E N 4.691 124.930 120.200 0.065 0.000 2.130 145 E HA 0.118 4.468 4.350 -0.000 0.000 0.284 145 E C 0.158 176.800 176.600 0.070 0.000 1.018 145 E CA -0.262 56.184 56.400 0.076 0.000 0.817 145 E CB 0.684 30.443 29.700 0.099 0.000 1.078 145 E HN 0.489 nan 8.360 nan 0.000 0.396 146 I N 4.406 125.013 120.570 0.062 0.000 2.494 146 I HA 0.075 4.245 4.170 -0.000 0.000 0.250 146 I C 0.687 176.844 176.117 0.067 0.000 1.112 146 I CA 1.026 62.357 61.300 0.052 0.000 1.438 146 I CB 0.023 38.044 38.000 0.034 0.000 1.111 146 I HN 0.420 nan 8.210 nan 0.000 0.431 147 K N -0.604 119.850 120.400 0.091 0.000 2.542 147 K HA 0.385 4.705 4.320 -0.000 0.000 0.259 147 K C -1.581 175.137 176.600 0.197 0.000 0.932 147 K CA -0.649 55.704 56.287 0.111 0.000 0.820 147 K CB 1.409 33.955 32.500 0.077 0.000 1.345 147 K HN -0.001 nan 8.250 nan 0.000 0.432 148 H N 1.223 120.331 119.070 0.062 0.000 3.287 148 H HA 0.295 4.850 4.556 -0.000 0.000 0.329 148 H C -2.016 173.350 175.328 0.063 0.000 1.130 148 H CA -0.135 55.959 56.048 0.077 0.000 1.593 148 H CB 1.369 31.192 29.762 0.103 0.000 1.916 148 H HN 0.565 nan 8.280 nan 0.000 0.503 149 T N 1.924 116.409 114.554 -0.114 0.000 2.916 149 T HA 0.370 4.720 4.350 -0.000 0.000 0.292 149 T C 0.920 175.528 174.700 -0.154 0.000 1.055 149 T CA 0.100 62.096 62.100 -0.173 0.000 1.009 149 T CB 1.243 70.078 68.868 -0.054 0.000 1.118 149 T HN 0.644 nan 8.240 nan 0.000 0.497 150 T N -0.068 114.406 114.554 -0.134 0.000 3.086 150 T HA 0.262 4.612 4.350 -0.000 0.000 0.250 150 T C 0.588 175.277 174.700 -0.019 0.000 1.074 150 T CA -0.236 61.829 62.100 -0.058 0.000 0.988 150 T CB -0.013 68.822 68.868 -0.055 0.000 0.988 150 T HN 0.382 nan 8.240 nan 0.000 0.530 151 S N 2.213 117.901 115.700 -0.020 0.000 2.481 151 S HA 0.463 4.933 4.470 -0.000 0.000 0.276 151 S C 0.154 174.761 174.600 0.012 0.000 1.247 151 S CA -0.682 57.517 58.200 -0.002 0.000 1.053 151 S CB 0.333 63.532 63.200 -0.001 0.000 0.925 151 S HN 0.393 nan 8.310 nan 0.000 0.491 152 L N 5.237 126.472 121.223 0.021 0.000 2.395 152 L HA 0.359 4.699 4.340 -0.000 0.000 0.269 152 L C -1.745 175.156 176.870 0.051 0.000 1.133 152 L CA -1.965 52.896 54.840 0.035 0.000 0.812 152 L CB 0.057 42.142 42.059 0.043 0.000 1.125 152 L HN 0.368 nan 8.230 nan 0.000 0.452 153 P HA 0.095 nan 4.420 nan 0.000 0.271 153 P C -0.167 177.242 177.300 0.181 0.000 1.216 153 P CA -0.040 63.116 63.100 0.092 0.000 0.771 153 P CB 1.111 32.853 31.700 0.071 0.000 0.864 154 L N 1.672 122.968 121.223 0.123 0.000 2.966 154 L HA 0.189 4.529 4.340 -0.000 0.000 0.262 154 L C 1.970 178.795 176.870 -0.075 0.000 1.165 154 L CA -0.073 54.781 54.840 0.023 0.000 0.978 154 L CB -0.286 41.759 42.059 -0.023 0.000 1.337 154 L HN 0.351 nan 8.230 nan 0.000 0.563 155 N N 1.040 119.774 118.700 0.058 0.000 2.223 155 N HA -0.200 4.539 4.740 -0.000 0.000 0.185 155 N C 1.891 177.405 175.510 0.007 0.000 1.016 155 N CA 1.333 54.397 53.050 0.023 0.000 0.863 155 N CB 0.039 38.558 38.487 0.054 0.000 0.983 155 N HN 0.547 nan 8.380 nan 0.000 0.429 156 H N 0.140 119.209 119.070 -0.001 0.000 2.457 156 H HA -0.069 4.486 4.556 -0.000 0.000 0.297 156 H C 1.922 177.250 175.328 -0.001 0.000 1.092 156 H CA 0.685 56.732 56.048 -0.002 0.000 1.309 156 H CB -0.695 29.066 29.762 -0.003 0.000 1.382 156 H HN 0.240 nan 8.280 nan 0.000 0.535 157 L N 0.477 121.365 121.223 -0.558 0.000 2.478 157 L HA 0.107 4.447 4.340 -0.000 0.000 0.223 157 L C 1.130 177.909 176.870 -0.151 0.000 1.140 157 L CA 0.028 54.660 54.840 -0.347 0.000 0.842 157 L CB -0.101 41.727 42.059 -0.384 0.000 0.953 157 L HN 0.061 nan 8.230 nan 0.000 0.452 158 L N 0.000 121.157 121.223 -0.109 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 158 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502