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_E 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 0.000 176.000 176.000 0.000 0.000 1.003 3 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 3 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 4 L N 3.151 124.374 121.223 0.001 0.000 2.317 4 L HA 0.621 4.961 4.340 0.000 0.000 0.281 4 L C -0.410 176.459 176.870 -0.002 0.000 1.024 4 L CA 0.071 54.911 54.840 0.001 0.000 0.810 4 L CB 1.859 43.921 42.059 0.005 0.000 1.240 4 L HN 0.704 nan 8.230 nan 0.000 0.427 5 T N 3.774 118.326 114.554 -0.003 0.000 2.769 5 T HA 0.393 4.743 4.350 0.000 0.000 0.293 5 T C 0.200 174.898 174.700 -0.004 0.000 0.931 5 T CA -0.447 61.650 62.100 -0.006 0.000 1.139 5 T CB -0.288 68.577 68.868 -0.005 0.000 0.881 5 T HN 0.469 nan 8.240 nan 0.000 0.532 6 L N 2.882 124.101 121.223 -0.007 0.000 2.399 6 L HA 0.591 4.931 4.340 0.000 0.000 0.265 6 L C -0.058 176.811 176.870 -0.003 0.000 1.089 6 L CA -0.958 53.880 54.840 -0.002 0.000 0.802 6 L CB 1.111 43.168 42.059 -0.003 0.000 1.180 6 L HN 0.690 nan 8.230 nan 0.000 0.454 7 D N -0.672 119.729 120.400 0.002 0.000 2.497 7 D HA 0.292 4.932 4.640 0.000 0.000 0.243 7 D C 0.300 176.603 176.300 0.006 0.000 1.039 7 D CA -0.791 53.210 54.000 0.003 0.000 1.052 7 D CB 1.334 42.136 40.800 0.004 0.000 1.344 7 D HN 0.251 nan 8.370 nan 0.000 0.553 8 K N -0.291 120.113 120.400 0.006 0.000 2.063 8 K HA -0.152 4.168 4.320 0.000 0.000 0.208 8 K C 1.903 178.510 176.600 0.012 0.000 1.048 8 K CA 1.933 58.226 56.287 0.009 0.000 0.928 8 K CB -0.349 32.155 32.500 0.008 0.000 0.713 8 K HN 0.618 nan 8.250 nan 0.000 0.442 9 T N -0.662 113.899 114.554 0.011 0.000 2.821 9 T HA -0.132 4.218 4.350 0.000 0.000 0.267 9 T C 1.353 176.062 174.700 0.015 0.000 1.046 9 T CA 1.606 63.714 62.100 0.012 0.000 1.139 9 T CB -0.373 68.501 68.868 0.011 0.000 0.871 9 T HN 0.095 nan 8.240 nan 0.000 0.454 10 D N 1.335 121.744 120.400 0.015 0.000 2.149 10 D HA -0.031 4.609 4.640 0.000 0.000 0.198 10 D C 1.991 178.304 176.300 0.021 0.000 0.990 10 D CA 0.762 54.773 54.000 0.018 0.000 0.839 10 D CB -0.234 40.574 40.800 0.014 0.000 0.948 10 D HN 0.295 nan 8.370 nan 0.000 0.460 11 I N 0.557 121.139 120.570 0.021 0.000 2.202 11 I HA -0.174 3.996 4.170 0.000 0.000 0.242 11 I C 2.190 178.322 176.117 0.025 0.000 1.091 11 I CA 1.032 62.347 61.300 0.026 0.000 1.368 11 I CB -0.915 37.103 38.000 0.029 0.000 1.058 11 I HN -0.040 nan 8.210 nan 0.000 0.410 12 K N 1.523 121.936 120.400 0.022 0.000 2.103 12 K HA -0.129 4.191 4.320 0.000 0.000 0.207 12 K C 2.018 178.632 176.600 0.022 0.000 1.048 12 K CA 1.382 57.681 56.287 0.020 0.000 0.930 12 K CB -0.397 32.113 32.500 0.017 0.000 0.716 12 K HN 0.260 nan 8.250 nan 0.000 0.444 13 I N 0.234 120.819 120.570 0.025 0.000 2.179 13 I HA -0.319 3.851 4.170 0.000 0.000 0.242 13 I C 2.078 178.217 176.117 0.038 0.000 1.088 13 I CA 1.266 62.585 61.300 0.031 0.000 1.357 13 I CB -0.252 37.768 38.000 0.033 0.000 1.051 13 I HN 0.155 nan 8.210 nan 0.000 0.409 14 L N -0.009 121.234 121.223 0.032 0.000 1.989 14 L HA -0.283 4.057 4.340 0.000 0.000 0.211 14 L C 2.655 179.538 176.870 0.023 0.000 1.071 14 L CA 1.632 56.488 54.840 0.027 0.000 0.749 14 L CB -0.738 41.333 42.059 0.021 0.000 0.890 14 L HN 0.286 nan 8.230 nan 0.000 0.431 15 Q N -0.710 119.103 119.800 0.022 0.000 2.181 15 Q HA -0.190 4.151 4.340 0.000 0.000 0.205 15 Q C 2.283 178.294 176.000 0.018 0.000 0.980 15 Q CA 1.500 57.313 55.803 0.017 0.000 0.862 15 Q CB -0.169 28.579 28.738 0.017 0.000 0.905 15 Q HN 0.401 nan 8.270 nan 0.000 0.429 16 V N 0.654 120.582 119.914 0.023 0.000 2.346 16 V HA -0.211 3.909 4.120 0.000 0.000 0.244 16 V C 2.139 178.254 176.094 0.035 0.000 1.037 16 V CA 1.287 63.602 62.300 0.025 0.000 1.029 16 V CB -0.429 31.410 31.823 0.026 0.000 0.663 16 V HN 0.360 nan 8.190 nan 0.000 0.454 17 L N -0.357 120.897 121.223 0.050 0.000 2.083 17 L HA -0.225 4.115 4.340 0.000 0.000 0.209 17 L C 2.748 179.656 176.870 0.064 0.000 1.083 17 L CA 1.631 56.521 54.840 0.083 0.000 0.752 17 L CB -0.670 41.468 42.059 0.132 0.000 0.899 17 L HN 0.428 nan 8.230 nan 0.000 0.433 18 Q N -0.394 119.423 119.800 0.028 0.000 2.152 18 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 18 Q C 2.006 178.010 176.000 0.006 0.000 0.985 18 Q CA 1.370 57.175 55.803 0.004 0.000 0.863 18 Q CB 0.050 28.783 28.738 -0.008 0.000 0.904 18 Q HN 0.537 nan 8.270 nan 0.000 0.422 19 E N -0.018 120.189 120.200 0.012 0.000 2.075 19 E HA 0.019 4.369 4.350 0.000 0.000 0.190 19 E C 0.729 177.337 176.600 0.014 0.000 0.969 19 E CA 0.386 56.790 56.400 0.006 0.000 0.815 19 E CB 0.075 29.778 29.700 0.005 0.000 0.776 19 E HN 0.126 nan 8.360 nan 0.000 0.457 20 N N 0.542 119.257 118.700 0.025 0.000 2.776 20 N HA 0.150 4.891 4.740 0.000 0.000 0.245 20 N C 0.229 175.770 175.510 0.052 0.000 1.121 20 N CA -0.010 53.057 53.050 0.029 0.000 0.852 20 N CB 1.211 39.709 38.487 0.018 0.000 1.142 20 N HN 0.036 nan 8.380 nan 0.000 0.514 21 G N 1.150 109.995 108.800 0.075 0.000 2.985 21 G HA2 -0.071 3.889 3.960 0.000 0.000 0.209 21 G HA3 -0.071 3.889 3.960 0.000 0.000 0.209 21 G C 1.214 176.165 174.900 0.084 0.000 1.165 21 G CA 0.057 45.247 45.100 0.151 0.000 0.776 21 G HN 0.391 nan 8.290 nan 0.000 0.541 22 R N -0.261 120.254 120.500 0.025 0.000 2.509 22 R HA 0.377 4.717 4.340 0.000 0.000 0.300 22 R C 0.383 176.664 176.300 -0.032 0.000 0.985 22 R CA -0.361 55.725 56.100 -0.023 0.000 1.092 22 R CB -0.202 30.090 30.300 -0.013 0.000 1.237 22 R HN 0.176 nan 8.270 nan 0.000 0.546 23 L N 0.817 122.030 121.223 -0.017 0.000 2.485 23 L HA 0.046 4.387 4.340 0.000 0.000 0.275 23 L C 0.869 177.719 176.870 -0.034 0.000 1.207 23 L CA 0.383 55.213 54.840 -0.016 0.000 0.855 23 L CB 0.728 42.786 42.059 -0.001 0.000 1.114 23 L HN 0.079 nan 8.230 nan 0.000 0.485 24 T N 1.462 115.999 114.554 -0.029 0.000 2.918 24 T HA -0.034 4.316 4.350 0.000 0.000 0.302 24 T C 1.292 175.976 174.700 -0.027 0.000 1.045 24 T CA -0.208 61.872 62.100 -0.033 0.000 1.114 24 T CB 0.503 69.355 68.868 -0.026 0.000 0.965 24 T HN 0.740 nan 8.240 nan 0.000 0.540 25 N N 2.472 121.154 118.700 -0.030 0.000 2.205 25 N HA -0.132 4.609 4.740 0.000 0.000 0.186 25 N C 1.839 177.342 175.510 -0.012 0.000 1.015 25 N CA 1.274 54.311 53.050 -0.021 0.000 0.862 25 N CB -0.038 38.435 38.487 -0.023 0.000 0.986 25 N HN 0.484 nan 8.380 nan 0.000 0.429 26 V N 1.432 121.339 119.914 -0.013 0.000 2.282 26 V HA -0.244 3.876 4.120 0.000 0.000 0.249 26 V C 2.069 178.160 176.094 -0.006 0.000 1.057 26 V CA 1.869 64.164 62.300 -0.008 0.000 1.032 26 V CB -0.544 31.274 31.823 -0.009 0.000 0.645 26 V HN 0.367 nan 8.190 nan 0.000 0.447 27 E N -0.434 119.762 120.200 -0.007 0.000 2.028 27 E HA -0.230 4.120 4.350 0.000 0.000 0.191 27 E C 2.126 178.727 176.600 0.001 0.000 0.988 27 E CA 1.330 57.728 56.400 -0.003 0.000 0.799 27 E CB -0.295 29.403 29.700 -0.005 0.000 0.755 27 E HN 0.395 nan 8.360 nan 0.000 0.447 28 L N 1.329 122.553 121.223 0.001 0.000 2.079 28 L HA -0.223 4.117 4.340 0.000 0.000 0.210 28 L C 2.368 179.243 176.870 0.009 0.000 1.081 28 L CA 2.205 57.050 54.840 0.008 0.000 0.752 28 L CB -0.680 41.386 42.059 0.012 0.000 0.896 28 L HN 0.132 nan 8.230 nan 0.000 0.433 29 S N -0.448 115.255 115.700 0.005 0.000 2.368 29 S HA -0.257 4.213 4.470 0.000 0.000 0.225 29 S C 1.818 176.421 174.600 0.005 0.000 1.030 29 S CA 1.169 59.372 58.200 0.005 0.000 0.999 29 S CB -0.882 62.320 63.200 0.002 0.000 0.844 29 S HN 0.777 nan 8.310 nan 0.000 0.459 30 E N 1.282 121.484 120.200 0.003 0.000 2.208 30 E HA -0.108 4.242 4.350 0.000 0.000 0.193 30 E C 2.117 178.720 176.600 0.005 0.000 0.988 30 E CA 0.288 56.690 56.400 0.003 0.000 0.828 30 E CB -0.234 29.467 29.700 0.002 0.000 0.763 30 E HN 0.336 nan 8.360 nan 0.000 0.478 31 R N 1.156 121.660 120.500 0.006 0.000 2.070 31 R HA -0.081 4.259 4.340 0.000 0.000 0.233 31 R C 2.583 178.888 176.300 0.009 0.000 1.137 31 R CA 1.721 57.826 56.100 0.008 0.000 0.945 31 R CB -0.913 29.394 30.300 0.010 0.000 0.845 31 R HN 0.367 nan 8.270 nan 0.000 0.430 32 V N -2.020 117.900 119.914 0.010 0.000 3.633 32 V HA 0.458 4.578 4.120 0.000 0.000 0.283 32 V C 0.685 176.785 176.094 0.009 0.000 1.305 32 V CA 0.328 62.634 62.300 0.011 0.000 1.153 32 V CB -0.616 31.215 31.823 0.014 0.000 0.950 32 V HN 0.326 nan 8.190 nan 0.000 0.432 33 A N -0.301 122.523 122.820 0.007 0.000 2.648 33 A HA -0.108 4.212 4.320 0.000 0.000 0.297 33 A C -0.253 177.334 177.584 0.006 0.000 1.467 33 A CA 1.369 53.410 52.037 0.006 0.000 0.731 33 A CB -2.200 16.803 19.000 0.006 0.000 1.085 33 A HN 0.741 nan 8.150 nan 0.000 0.437 34 L N -0.805 120.421 121.223 0.006 0.000 2.403 34 L HA 0.659 4.999 4.340 0.000 0.000 0.253 34 L C 0.635 177.507 176.870 0.004 0.000 1.045 34 L CA -0.858 53.985 54.840 0.005 0.000 0.845 34 L CB 2.218 44.281 42.059 0.007 0.000 1.447 34 L HN 0.316 nan 8.230 nan 0.000 0.411 35 S N 0.632 116.334 115.700 0.003 0.000 2.617 35 S HA 0.255 4.725 4.470 0.000 0.000 0.269 35 S C -1.855 172.746 174.600 0.002 0.000 1.292 35 S CA -1.024 57.177 58.200 0.002 0.000 1.010 35 S CB 1.529 64.730 63.200 0.002 0.000 0.944 35 S HN 0.396 nan 8.310 nan 0.000 0.536 36 P HA -0.099 nan 4.420 nan 0.000 0.214 36 P C 1.517 178.817 177.300 -0.000 0.000 1.163 36 P CA 1.168 64.267 63.100 -0.001 0.000 0.889 36 P CB 0.013 31.711 31.700 -0.003 0.000 0.790 37 S N -0.221 115.479 115.700 -0.000 0.000 2.369 37 S HA -0.125 4.345 4.470 0.000 0.000 0.225 37 S C -0.384 174.218 174.600 0.003 0.000 1.043 37 S CA 2.637 60.838 58.200 0.001 0.000 1.074 37 S CB -1.994 61.207 63.200 0.001 0.000 0.962 37 S HN 0.284 nan 8.310 nan 0.000 0.433 38 P HA -0.067 nan 4.420 nan 0.000 0.215 38 P C 1.863 179.168 177.300 0.008 0.000 1.157 38 P CA 0.972 64.075 63.100 0.006 0.000 0.863 38 P CB -0.514 31.189 31.700 0.005 0.000 0.787 39 C N -0.463 118.842 119.300 0.008 0.000 2.398 39 C HA -0.146 4.314 4.460 0.000 0.000 0.276 39 C C 2.730 177.727 174.990 0.012 0.000 1.222 39 C CA 0.825 59.849 59.018 0.011 0.000 1.746 39 C CB -2.022 25.723 27.740 0.008 0.000 2.039 39 C HN 0.094 nan 8.230 nan 0.000 0.470 40 L N 1.407 122.634 121.223 0.007 0.000 2.083 40 L HA -0.053 4.288 4.340 0.000 0.000 0.209 40 L C 2.788 179.665 176.870 0.011 0.000 1.083 40 L CA 1.896 56.739 54.840 0.006 0.000 0.752 40 L CB -1.034 41.025 42.059 -0.000 0.000 0.899 40 L HN 0.367 nan 8.230 nan 0.000 0.433 41 R N -0.263 120.243 120.500 0.010 0.000 2.092 41 R HA -0.096 4.244 4.340 0.000 0.000 0.231 41 R C 2.298 178.608 176.300 0.016 0.000 1.119 41 R CA 1.202 57.309 56.100 0.012 0.000 0.970 41 R CB -0.163 30.143 30.300 0.009 0.000 0.864 41 R HN 0.387 nan 8.270 nan 0.000 0.440 42 R N 0.383 120.893 120.500 0.017 0.000 2.075 42 R HA -0.152 4.188 4.340 0.000 0.000 0.230 42 R C 2.337 178.656 176.300 0.031 0.000 1.140 42 R CA 1.411 57.524 56.100 0.021 0.000 0.928 42 R CB -0.812 29.500 30.300 0.020 0.000 0.834 42 R HN 0.122 nan 8.270 nan 0.000 0.429 43 L N 2.035 123.281 121.223 0.038 0.000 2.089 43 L HA -0.228 4.112 4.340 0.000 0.000 0.213 43 L C 2.193 179.102 176.870 0.065 0.000 1.079 43 L CA 1.847 56.723 54.840 0.060 0.000 0.758 43 L CB -0.585 41.510 42.059 0.061 0.000 0.891 43 L HN 0.107 nan 8.230 nan 0.000 0.433 44 K N -0.815 119.612 120.400 0.044 0.000 2.057 44 K HA -0.226 4.094 4.320 0.000 0.000 0.206 44 K C 2.112 178.733 176.600 0.036 0.000 1.050 44 K CA 1.480 57.792 56.287 0.041 0.000 0.935 44 K CB -0.112 32.404 32.500 0.026 0.000 0.715 44 K HN 0.708 nan 8.250 nan 0.000 0.439 45 Q N 0.507 120.324 119.800 0.029 0.000 2.124 45 Q HA -0.169 4.172 4.340 0.000 0.000 0.202 45 Q C 1.944 177.959 176.000 0.025 0.000 0.977 45 Q CA 1.461 57.278 55.803 0.023 0.000 0.850 45 Q CB -0.341 28.407 28.738 0.018 0.000 0.901 45 Q HN 0.315 nan 8.270 nan 0.000 0.429 46 L N 0.470 121.712 121.223 0.032 0.000 2.141 46 L HA -0.110 4.230 4.340 0.000 0.000 0.209 46 L C 2.398 179.286 176.870 0.030 0.000 1.094 46 L CA 1.305 56.162 54.840 0.029 0.000 0.763 46 L CB -0.305 41.776 42.059 0.035 0.000 0.908 46 L HN 0.315 nan 8.230 nan 0.000 0.437 47 E N 0.030 120.260 120.200 0.050 0.000 2.016 47 E HA -0.202 4.149 4.350 0.000 0.000 0.190 47 E C 1.752 178.372 176.600 0.034 0.000 0.985 47 E CA 1.173 57.605 56.400 0.053 0.000 0.802 47 E CB -0.067 29.693 29.700 0.099 0.000 0.762 47 E HN 0.362 nan 8.360 nan 0.000 0.448 48 D N 0.734 121.154 120.400 0.033 0.000 2.154 48 D HA -0.239 4.401 4.640 0.000 0.000 0.190 48 D C 1.856 178.166 176.300 0.017 0.000 1.003 48 D CA 1.756 55.770 54.000 0.023 0.000 0.849 48 D CB -0.437 40.375 40.800 0.020 0.000 0.942 48 D HN 0.203 nan 8.370 nan 0.000 0.446 49 A N -0.675 122.154 122.820 0.015 0.000 2.024 49 A HA 0.104 4.425 4.320 0.000 0.000 0.220 49 A C 1.962 179.551 177.584 0.008 0.000 1.164 49 A CA 2.382 54.425 52.037 0.011 0.000 0.643 49 A CB -0.424 18.582 19.000 0.010 0.000 0.806 49 A HN 0.468 nan 8.150 nan 0.000 0.451 50 G N -2.459 106.345 108.800 0.007 0.000 2.179 50 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 50 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 50 G C 0.595 175.491 174.900 -0.006 0.000 0.990 50 G CA 0.397 45.498 45.100 0.001 0.000 0.646 50 G HN 0.271 nan 8.290 nan 0.000 0.517 51 I N 1.048 121.615 120.570 -0.006 0.000 2.133 51 I HA 0.043 4.213 4.170 0.000 0.000 0.238 51 I C 1.901 177.995 176.117 -0.039 0.000 1.074 51 I CA 0.642 61.935 61.300 -0.011 0.000 1.342 51 I CB -0.890 37.109 38.000 -0.002 0.000 1.053 51 I HN 0.088 nan 8.210 nan 0.000 0.404 52 V N 3.592 123.471 119.914 -0.060 0.000 2.439 52 V HA 0.073 4.194 4.120 0.000 0.000 0.271 52 V C 1.605 177.621 176.094 -0.130 0.000 1.040 52 V CA -0.124 62.088 62.300 -0.147 0.000 1.002 52 V CB 0.383 32.080 31.823 -0.210 0.000 1.000 52 V HN 0.429 nan 8.190 nan 0.000 0.477 53 R N 4.232 124.652 120.500 -0.133 0.000 2.156 53 R HA 0.192 4.533 4.340 0.000 0.000 0.207 53 R C 0.344 176.588 176.300 -0.093 0.000 1.040 53 R CA 0.203 56.254 56.100 -0.082 0.000 1.013 53 R CB 0.316 30.587 30.300 -0.049 0.000 0.931 53 R HN 0.786 nan 8.270 nan 0.000 0.465 54 Q N -1.063 118.632 119.800 -0.176 0.000 2.647 54 Q HA 0.290 4.631 4.340 0.000 0.000 0.283 54 Q C -1.750 174.071 176.000 -0.298 0.000 0.943 54 Q CA -1.087 54.629 55.803 -0.144 0.000 0.813 54 Q CB 0.641 29.359 28.738 -0.033 0.000 1.477 54 Q HN 0.067 nan 8.270 nan 0.000 0.393 55 Y N 0.167 120.467 120.300 -0.001 0.000 2.334 55 Y HA 0.825 5.375 4.550 0.000 0.000 0.328 55 Y C -0.013 175.883 175.900 -0.006 0.000 1.130 55 Y CA -0.204 57.894 58.100 -0.004 0.000 1.163 55 Y CB 2.295 40.753 38.460 -0.004 0.000 1.207 55 Y HN 0.800 nan 8.280 nan 0.000 0.471 56 A N 1.424 124.314 122.820 0.118 0.000 2.488 56 A HA 0.798 5.119 4.320 0.000 0.000 0.298 56 A C -1.296 176.313 177.584 0.042 0.000 1.044 56 A CA -0.747 51.323 52.037 0.056 0.000 0.693 56 A CB 0.731 19.742 19.000 0.018 0.000 1.272 56 A HN 0.853 nan 8.150 nan 0.000 0.402 57 A N 2.354 125.189 122.820 0.024 0.000 2.302 57 A HA 0.608 4.929 4.320 0.000 0.000 0.295 57 A C -0.315 177.263 177.584 -0.010 0.000 1.235 57 A CA -0.102 51.940 52.037 0.007 0.000 0.876 57 A CB -0.405 18.596 19.000 0.001 0.000 1.133 57 A HN 0.811 nan 8.150 nan 0.000 0.533 58 L N 3.377 124.591 121.223 -0.015 0.000 2.292 58 L HA 0.445 4.785 4.340 0.000 0.000 0.284 58 L C -0.110 176.738 176.870 -0.037 0.000 1.065 58 L CA -0.110 54.712 54.840 -0.029 0.000 0.806 58 L CB 1.064 43.102 42.059 -0.035 0.000 1.175 58 L HN 0.577 nan 8.230 nan 0.000 0.431 59 L N 1.599 122.788 121.223 -0.057 0.000 2.322 59 L HA 0.429 4.769 4.340 0.000 0.000 0.269 59 L C 0.284 177.103 176.870 -0.084 0.000 1.012 59 L CA -0.565 54.233 54.840 -0.071 0.000 0.815 59 L CB 2.109 44.113 42.059 -0.092 0.000 1.295 59 L HN 0.548 nan 8.230 nan 0.000 0.438 60 S N 2.588 118.246 115.700 -0.071 0.000 2.416 60 S HA 0.235 4.705 4.470 0.000 0.000 0.287 60 S C -1.440 173.094 174.600 -0.109 0.000 1.139 60 S CA -1.427 56.735 58.200 -0.064 0.000 1.058 60 S CB 0.794 63.975 63.200 -0.032 0.000 0.967 60 S HN 0.367 nan 8.310 nan 0.000 0.495 61 P HA -0.231 nan 4.420 nan 0.000 0.215 61 P C 1.196 178.443 177.300 -0.088 0.000 1.157 61 P CA 1.648 64.608 63.100 -0.234 0.000 0.874 61 P CB -0.021 31.506 31.700 -0.289 0.000 0.790 62 E N 0.584 120.767 120.200 -0.028 0.000 2.152 62 E HA -0.124 4.226 4.350 0.000 0.000 0.192 62 E C 2.036 178.626 176.600 -0.017 0.000 0.983 62 E CA 1.476 57.874 56.400 -0.005 0.000 0.818 62 E CB -0.843 28.865 29.700 0.014 0.000 0.758 62 E HN 0.262 nan 8.360 nan 0.000 0.467 63 S N 1.068 116.751 115.700 -0.028 0.000 2.419 63 S HA -0.123 4.348 4.470 0.000 0.000 0.233 63 S C 1.881 176.461 174.600 -0.033 0.000 1.016 63 S CA 0.987 59.170 58.200 -0.027 0.000 0.974 63 S CB -0.373 62.809 63.200 -0.030 0.000 0.786 63 S HN 0.412 nan 8.310 nan 0.000 0.492 64 V N -2.055 117.830 119.914 -0.048 0.000 3.043 64 V HA 0.487 4.607 4.120 0.000 0.000 0.357 64 V C 0.653 176.722 176.094 -0.042 0.000 1.372 64 V CA 0.019 62.288 62.300 -0.050 0.000 1.214 64 V CB -1.017 30.763 31.823 -0.072 0.000 1.224 64 V HN 0.483 nan 8.190 nan 0.000 0.507 65 N N 0.209 118.893 118.700 -0.026 0.000 2.965 65 N HA -0.174 4.566 4.740 0.000 0.000 0.232 65 N C -0.085 175.428 175.510 0.005 0.000 0.913 65 N CA 1.125 54.169 53.050 -0.010 0.000 0.981 65 N CB -1.099 37.382 38.487 -0.010 0.000 1.077 65 N HN 0.669 nan 8.380 nan 0.000 0.589 66 L N 0.917 122.139 121.223 -0.003 0.000 2.334 66 L HA 0.343 4.683 4.340 0.000 0.000 0.286 66 L C 1.787 178.720 176.870 0.105 0.000 1.108 66 L CA 0.352 55.224 54.840 0.054 0.000 0.875 66 L CB 0.873 42.938 42.059 0.011 0.000 1.246 66 L HN 0.142 nan 8.230 nan 0.000 0.439 67 G N 3.379 112.236 108.800 0.096 0.000 2.796 67 G HA2 0.086 4.047 3.960 0.000 0.000 0.210 67 G HA3 0.086 4.047 3.960 0.000 0.000 0.210 67 G C 0.147 175.095 174.900 0.081 0.000 1.146 67 G CA -0.010 45.136 45.100 0.078 0.000 0.779 67 G HN 0.327 nan 8.290 nan 0.000 0.535 68 L N 0.897 122.171 121.223 0.084 0.000 2.294 68 L HA 0.518 4.858 4.340 0.000 0.000 0.283 68 L C -0.532 176.352 176.870 0.025 0.000 1.015 68 L CA -1.035 53.792 54.840 -0.021 0.000 0.831 68 L CB 1.717 43.684 42.059 -0.154 0.000 1.217 68 L HN 0.084 nan 8.230 nan 0.000 0.420 69 Q N 4.258 124.009 119.800 -0.082 0.000 2.372 69 Q HA 0.745 5.085 4.340 0.000 0.000 0.259 69 Q C -1.119 174.786 176.000 -0.158 0.000 0.993 69 Q CA -0.575 54.983 55.803 -0.408 0.000 0.854 69 Q CB 1.312 29.737 28.738 -0.521 0.000 1.231 69 Q HN 0.857 nan 8.270 nan 0.000 0.462 70 A N 4.276 127.029 122.820 -0.112 0.000 2.292 70 A HA 0.595 4.915 4.320 0.000 0.000 0.319 70 A C -1.351 176.139 177.584 -0.156 0.000 1.206 70 A CA -0.445 51.613 52.037 0.035 0.000 0.835 70 A CB 0.413 19.541 19.000 0.212 0.000 1.164 70 A HN 0.744 nan 8.150 nan 0.000 0.505 71 F N 2.486 122.399 119.950 -0.062 0.000 2.361 71 F HA 0.474 5.001 4.527 0.000 0.000 0.364 71 F C 0.076 175.884 175.800 0.014 0.000 1.117 71 F CA -0.211 57.784 58.000 -0.008 0.000 1.071 71 F CB 1.356 40.336 39.000 -0.034 0.000 1.188 71 F HN 0.361 nan 8.300 nan 0.000 0.464 72 I N 4.668 125.400 120.570 0.271 0.000 2.362 72 I HA 0.411 4.581 4.170 0.000 0.000 0.289 72 I C -0.305 175.961 176.117 0.248 0.000 0.994 72 I CA -0.871 60.581 61.300 0.253 0.000 1.158 72 I CB 1.500 39.703 38.000 0.338 0.000 1.315 72 I HN 0.397 nan 8.210 nan 0.000 0.451 73 R N 5.151 125.758 120.500 0.177 0.000 2.196 73 R HA 0.532 4.872 4.340 0.000 0.000 0.340 73 R C -0.803 175.581 176.300 0.141 0.000 1.043 73 R CA -0.347 55.847 56.100 0.156 0.000 0.883 73 R CB 1.166 31.521 30.300 0.092 0.000 1.078 73 R HN 0.392 nan 8.270 nan 0.000 0.462 74 V N 1.634 121.654 119.914 0.177 0.000 2.769 74 V HA 0.551 4.671 4.120 0.000 0.000 0.312 74 V C -0.149 175.996 176.094 0.086 0.000 1.058 74 V CA -0.841 61.522 62.300 0.106 0.000 0.952 74 V CB 2.094 33.975 31.823 0.096 0.000 1.019 74 V HN 0.876 nan 8.190 nan 0.000 0.445 75 S N 2.602 118.299 115.700 -0.004 0.000 2.614 75 S HA 0.776 5.246 4.470 0.000 0.000 0.288 75 S C -1.103 173.453 174.600 -0.074 0.000 1.137 75 S CA -0.562 57.641 58.200 0.005 0.000 0.992 75 S CB 1.680 64.881 63.200 0.002 0.000 1.026 75 S HN 0.428 nan 8.310 nan 0.000 0.486 76 I N 2.317 122.865 120.570 -0.037 0.000 2.498 76 I HA 0.460 4.631 4.170 0.000 0.000 0.301 76 I C 0.652 176.752 176.117 -0.030 0.000 0.984 76 I CA -1.052 60.174 61.300 -0.123 0.000 1.204 76 I CB 1.573 39.495 38.000 -0.129 0.000 1.362 76 I HN 0.821 nan 8.210 nan 0.000 0.471 77 R N 3.559 124.039 120.500 -0.033 0.000 2.756 77 R HA 0.064 4.404 4.340 0.000 0.000 0.264 77 R C -0.623 175.699 176.300 0.037 0.000 1.026 77 R CA -0.149 55.958 56.100 0.011 0.000 1.121 77 R CB 0.440 30.760 30.300 0.032 0.000 0.999 77 R HN 0.354 nan 8.270 nan 0.000 0.449 78 K N 2.319 122.741 120.400 0.037 0.000 2.184 78 K HA 0.345 4.665 4.320 0.000 0.000 0.259 78 K C -0.905 175.724 176.600 0.048 0.000 1.119 78 K CA -0.020 56.292 56.287 0.041 0.000 0.991 78 K CB 1.555 34.072 32.500 0.029 0.000 1.522 78 K HN 0.590 nan 8.250 nan 0.000 0.405 79 A N 1.497 124.354 122.820 0.062 0.000 2.606 79 A HA 0.385 4.705 4.320 0.000 0.000 0.293 79 A C -0.477 177.149 177.584 0.069 0.000 1.082 79 A CA -0.960 51.114 52.037 0.063 0.000 0.685 79 A CB 0.994 20.038 19.000 0.075 0.000 1.284 79 A HN 0.517 nan 8.150 nan 0.000 0.408 80 K N 0.291 120.726 120.400 0.058 0.000 2.706 80 K HA 0.034 4.355 4.320 0.000 0.000 0.217 80 K C -0.145 176.496 176.600 0.068 0.000 1.019 80 K CA 1.313 57.634 56.287 0.058 0.000 1.181 80 K CB -0.136 32.390 32.500 0.042 0.000 0.940 80 K HN 0.746 nan 8.250 nan 0.000 0.491 81 D N -2.797 117.657 120.400 0.090 0.000 2.097 81 D HA 0.029 4.669 4.640 0.000 0.000 0.325 81 D C 1.591 177.987 176.300 0.161 0.000 1.087 81 D CA -0.089 53.978 54.000 0.112 0.000 0.917 81 D CB -0.217 40.646 40.800 0.106 0.000 1.784 81 D HN -0.066 nan 8.370 nan 0.000 0.532 82 A N 1.133 124.054 122.820 0.169 0.000 1.978 82 A HA -0.152 4.168 4.320 0.000 0.000 0.220 82 A C 2.190 179.856 177.584 0.136 0.000 1.170 82 A CA 1.529 53.661 52.037 0.158 0.000 0.636 82 A CB -0.624 18.437 19.000 0.102 0.000 0.810 82 A HN 0.224 nan 8.150 nan 0.000 0.448 83 R N 0.218 120.799 120.500 0.134 0.000 2.073 83 R HA -0.158 4.182 4.340 0.000 0.000 0.234 83 R C 2.197 178.559 176.300 0.104 0.000 1.134 83 R CA 1.659 57.851 56.100 0.153 0.000 0.952 83 R CB -0.501 29.906 30.300 0.178 0.000 0.850 83 R HN 0.879 nan 8.270 nan 0.000 0.433 84 E N 1.060 121.312 120.200 0.087 0.000 2.107 84 E HA -0.134 4.216 4.350 0.000 0.000 0.191 84 E C 1.040 177.659 176.600 0.032 0.000 0.982 84 E CA 1.204 57.630 56.400 0.043 0.000 0.809 84 E CB -0.150 29.576 29.700 0.043 0.000 0.756 84 E HN 0.204 nan 8.360 nan 0.000 0.459 85 D N 0.645 121.108 120.400 0.104 0.000 2.097 85 D HA -0.151 4.489 4.640 0.000 0.000 0.195 85 D C 1.506 177.896 176.300 0.150 0.000 0.989 85 D CA 1.046 55.141 54.000 0.157 0.000 0.827 85 D CB -0.321 40.650 40.800 0.285 0.000 0.966 85 D HN 0.165 nan 8.370 nan 0.000 0.456 86 F N 1.323 121.220 119.950 -0.088 0.000 2.102 86 F HA -0.104 4.423 4.527 0.000 0.000 0.298 86 F C 2.146 177.657 175.800 -0.482 0.000 1.105 86 F CA 1.492 59.217 58.000 -0.458 0.000 1.239 86 F CB -0.584 38.116 39.000 -0.500 0.000 0.991 86 F HN -0.047 nan 8.300 nan 0.000 0.474 87 A N 0.445 123.002 122.820 -0.439 0.000 1.940 87 A HA -0.072 4.248 4.320 0.000 0.000 0.219 87 A C 2.437 179.758 177.584 -0.439 0.000 1.176 87 A CA 1.926 53.669 52.037 -0.491 0.000 0.631 87 A CB -1.585 17.274 19.000 -0.234 0.000 0.814 87 A HN 0.530 nan 8.150 nan 0.000 0.446 88 A N -0.525 122.117 122.820 -0.296 0.000 1.877 88 A HA -0.072 4.249 4.320 0.000 0.000 0.216 88 A C 2.465 179.823 177.584 -0.376 0.000 1.186 88 A CA 2.123 54.014 52.037 -0.244 0.000 0.620 88 A CB -0.887 18.043 19.000 -0.116 0.000 0.822 88 A HN 0.468 nan 8.150 nan 0.000 0.443 89 S N -0.414 114.990 115.700 -0.493 0.000 2.368 89 S HA -0.117 4.353 4.470 0.000 0.000 0.224 89 S C 1.859 175.518 174.600 -1.568 0.000 1.029 89 S CA 1.276 58.987 58.200 -0.815 0.000 0.988 89 S CB -0.535 62.306 63.200 -0.598 0.000 0.838 89 S HN 0.311 nan 8.310 nan 0.000 0.462 90 V N 1.966 120.931 119.914 -1.581 0.000 2.380 90 V HA -0.214 3.907 4.120 0.000 0.000 0.251 90 V C 2.373 178.091 176.094 -0.627 0.000 1.063 90 V CA 1.733 63.282 62.300 -1.251 0.000 1.055 90 V CB -0.608 30.583 31.823 -1.053 0.000 0.657 90 V HN 0.378 nan 8.190 nan 0.000 0.455 91 R N -0.743 119.447 120.500 -0.517 0.000 2.236 91 R HA -0.058 4.282 4.340 0.000 0.000 0.208 91 R C 2.104 178.281 176.300 -0.205 0.000 1.036 91 R CA 0.628 56.557 56.100 -0.285 0.000 1.001 91 R CB -0.049 30.113 30.300 -0.230 0.000 0.896 91 R HN 0.312 nan 8.270 nan 0.000 0.464 92 K N -0.995 119.235 120.400 -0.284 0.000 2.361 92 K HA 0.008 4.329 4.320 0.000 0.000 0.196 92 K C -0.437 176.219 176.600 0.094 0.000 1.039 92 K CA 0.316 56.537 56.287 -0.110 0.000 1.001 92 K CB 0.381 32.816 32.500 -0.110 0.000 0.795 92 K HN 0.020 nan 8.250 nan 0.000 0.495 93 W N 2.581 123.882 121.300 0.001 0.000 2.416 93 W HA 0.203 4.863 4.660 0.001 0.000 0.318 93 W C -1.756 174.759 176.519 -0.008 0.000 1.150 93 W CA -2.735 54.645 57.345 0.059 0.000 1.392 93 W CB 0.184 29.746 29.460 0.170 0.000 1.311 93 W HN -0.006 nan 8.180 nan 0.000 0.436 94 P HA -0.153 nan 4.420 nan 0.000 0.225 94 P C 1.056 178.330 177.300 -0.043 0.000 1.156 94 P CA 1.560 64.688 63.100 0.047 0.000 0.787 94 P CB 0.264 31.982 31.700 0.030 0.000 0.802 95 E N 0.080 120.208 120.200 -0.119 0.000 2.482 95 E HA 0.024 4.374 4.350 0.000 0.000 0.196 95 E C 0.164 176.513 176.600 -0.418 0.000 1.047 95 E CA 0.321 56.478 56.400 -0.404 0.000 0.869 95 E CB -0.300 28.938 29.700 -0.770 0.000 0.836 95 E HN 0.074 nan 8.360 nan 0.000 0.520 96 V N 2.227 122.054 119.914 -0.145 0.000 2.347 96 V HA 0.070 4.190 4.120 0.000 0.000 0.280 96 V C 0.746 176.828 176.094 -0.021 0.000 1.021 96 V CA -0.376 61.897 62.300 -0.045 0.000 0.847 96 V CB 1.374 33.295 31.823 0.164 0.000 0.990 96 V HN 0.063 nan 8.190 nan 0.000 0.444 97 L N 3.420 124.627 121.223 -0.026 0.000 2.253 97 L HA 0.270 4.610 4.340 0.000 0.000 0.205 97 L C 0.930 177.775 176.870 -0.043 0.000 1.078 97 L CA 1.128 55.964 54.840 -0.007 0.000 0.805 97 L CB -0.034 42.064 42.059 0.066 0.000 0.963 97 L HN 0.619 nan 8.230 nan 0.000 0.459 98 S N -2.094 113.563 115.700 -0.070 0.000 2.569 98 S HA 0.614 5.085 4.470 0.000 0.000 0.280 98 S C -1.369 173.065 174.600 -0.276 0.000 1.111 98 S CA -0.838 57.236 58.200 -0.209 0.000 0.887 98 S CB 2.596 65.745 63.200 -0.084 0.000 1.095 98 S HN 0.083 nan 8.310 nan 0.000 0.476 99 C N 2.874 121.823 119.300 -0.584 0.000 2.716 99 C HA 0.761 5.222 4.460 0.000 0.000 0.366 99 C C -2.170 172.537 174.990 -0.471 0.000 1.073 99 C CA -0.660 58.151 59.018 -0.345 0.000 1.260 99 C CB -0.698 26.902 27.740 -0.232 0.000 1.755 99 C HN 0.777 nan 8.230 nan 0.000 0.475 100 F N 4.395 124.485 119.950 0.232 0.000 2.539 100 F HA 0.635 5.162 4.527 0.000 0.000 0.318 100 F C 0.596 176.551 175.800 0.260 0.000 1.135 100 F CA -0.400 57.725 58.000 0.210 0.000 0.915 100 F CB 1.606 40.695 39.000 0.149 0.000 1.176 100 F HN 0.801 nan 8.300 nan 0.000 0.440 101 A N 5.295 128.330 122.820 0.358 0.000 2.404 101 A HA 0.639 4.960 4.320 0.000 0.000 0.273 101 A C -0.580 177.008 177.584 0.007 0.000 1.144 101 A CA -0.121 51.899 52.037 -0.029 0.000 0.806 101 A CB -0.011 18.942 19.000 -0.078 0.000 1.080 101 A HN 0.810 nan 8.150 nan 0.000 0.509 102 L N 1.923 123.109 121.223 -0.061 0.000 2.319 102 L HA 0.540 4.881 4.340 0.000 0.000 0.267 102 L C 0.993 177.829 176.870 -0.057 0.000 1.011 102 L CA -0.841 53.987 54.840 -0.020 0.000 0.818 102 L CB 2.437 44.507 42.059 0.018 0.000 1.316 102 L HN 0.874 nan 8.230 nan 0.000 0.432 103 T N -1.343 113.188 114.554 -0.039 0.000 2.816 103 T HA 0.670 5.020 4.350 0.000 0.000 0.282 103 T C 0.364 175.043 174.700 -0.035 0.000 0.993 103 T CA 0.249 62.325 62.100 -0.039 0.000 0.994 103 T CB 1.636 70.486 68.868 -0.031 0.000 1.025 103 T HN 1.084 nan 8.240 nan 0.000 0.529 104 G N 1.095 109.876 108.800 -0.032 0.000 2.627 104 G HA2 -0.188 3.773 3.960 0.000 0.000 0.214 104 G HA3 -0.188 3.773 3.960 0.000 0.000 0.214 104 G C 0.552 175.437 174.900 -0.025 0.000 1.331 104 G CA 0.252 45.336 45.100 -0.026 0.000 0.891 104 G HN 1.033 nan 8.290 nan 0.000 0.539 105 E N -0.700 119.489 120.200 -0.019 0.000 2.070 105 E HA -0.113 4.238 4.350 0.000 0.000 0.197 105 E C 1.601 178.194 176.600 -0.012 0.000 1.004 105 E CA 1.813 58.204 56.400 -0.015 0.000 0.805 105 E CB -0.635 29.058 29.700 -0.011 0.000 0.744 105 E HN 1.295 nan 8.360 nan 0.000 0.451 106 T N -0.634 113.917 114.554 -0.005 0.000 2.889 106 T HA 0.099 4.449 4.350 0.000 0.000 0.291 106 T C 0.314 175.002 174.700 -0.019 0.000 0.995 106 T CA -0.571 61.535 62.100 0.009 0.000 1.092 106 T CB 1.585 70.478 68.868 0.042 0.000 0.954 106 T HN -0.053 nan 8.240 nan 0.000 0.506 107 D N 1.250 121.630 120.400 -0.033 0.000 2.262 107 D HA 0.089 4.729 4.640 0.000 0.000 0.212 107 D C -0.246 175.857 176.300 -0.328 0.000 0.964 107 D CA 1.123 55.021 54.000 -0.170 0.000 0.875 107 D CB 0.158 40.869 40.800 -0.149 0.000 0.996 107 D HN 0.601 nan 8.370 nan 0.000 0.497 108 Y N -0.259 120.097 120.300 0.095 0.000 2.499 108 Y HA 0.479 5.029 4.550 0.000 0.000 0.347 108 Y C -0.614 175.404 175.900 0.197 0.000 0.987 108 Y CA -1.080 57.123 58.100 0.172 0.000 1.044 108 Y CB 2.129 40.733 38.460 0.239 0.000 1.245 108 Y HN -0.264 nan 8.280 nan 0.000 0.461 109 L N 3.829 125.310 121.223 0.430 0.000 2.376 109 L HA 0.685 5.025 4.340 0.000 0.000 0.275 109 L C -1.929 175.189 176.870 0.413 0.000 0.987 109 L CA -0.454 54.618 54.840 0.388 0.000 0.828 109 L CB 0.989 43.266 42.059 0.364 0.000 1.249 109 L HN 0.525 nan 8.230 nan 0.000 0.409 110 L N 4.071 125.507 121.223 0.356 0.000 2.334 110 L HA 0.598 4.938 4.340 0.000 0.000 0.273 110 L C -0.329 176.643 176.870 0.170 0.000 1.013 110 L CA -0.116 54.881 54.840 0.263 0.000 0.816 110 L CB 1.792 44.030 42.059 0.298 0.000 1.278 110 L HN 0.635 nan 8.230 nan 0.000 0.431 111 Q N 2.392 122.204 119.800 0.020 0.000 2.341 111 Q HA 0.823 5.164 4.340 0.000 0.000 0.268 111 Q C -1.590 174.283 176.000 -0.212 0.000 1.013 111 Q CA -0.592 55.040 55.803 -0.285 0.000 0.798 111 Q CB 1.756 30.340 28.738 -0.257 0.000 1.253 111 Q HN 0.784 nan 8.270 nan 0.000 0.457 112 A N 3.782 126.434 122.820 -0.280 0.000 2.515 112 A HA 0.844 5.164 4.320 0.000 0.000 0.296 112 A C -1.847 175.485 177.584 -0.420 0.000 1.094 112 A CA -0.568 51.323 52.037 -0.244 0.000 0.718 112 A CB 1.270 20.243 19.000 -0.044 0.000 1.307 112 A HN 0.693 nan 8.150 nan 0.000 0.408 113 F N 0.072 119.704 119.950 -0.529 0.000 2.540 113 F HA 0.802 5.329 4.527 0.000 0.000 0.317 113 F C -0.732 174.618 175.800 -0.749 0.000 1.104 113 F CA -0.234 57.534 58.000 -0.386 0.000 0.913 113 F CB 2.167 41.012 39.000 -0.258 0.000 1.170 113 F HN 0.514 nan 8.300 nan 0.000 0.450 114 F N -0.650 119.379 119.950 0.131 0.000 2.664 114 F HA 0.327 4.854 4.527 0.000 0.000 0.317 114 F C 1.053 176.878 175.800 0.043 0.000 1.108 114 F CA -0.760 57.274 58.000 0.055 0.000 0.957 114 F CB 1.744 40.783 39.000 0.066 0.000 1.365 114 F HN 0.451 nan 8.300 nan 0.000 0.475 115 T N -2.892 111.784 114.554 0.204 0.000 2.851 115 T HA 0.138 4.488 4.350 0.000 0.000 0.262 115 T C -0.068 174.666 174.700 0.057 0.000 1.043 115 T CA 1.484 63.641 62.100 0.094 0.000 1.140 115 T CB -0.406 68.492 68.868 0.050 0.000 0.872 115 T HN 0.668 nan 8.240 nan 0.000 0.446 119 A N 0.202 122.954 122.820 -0.114 0.000 1.898 119 A HA 0.033 4.353 4.320 0.000 0.000 0.216 119 A C 1.925 179.470 177.584 -0.065 0.000 1.181 119 A CA 1.334 53.329 52.037 -0.070 0.000 0.620 119 A CB -0.966 18.094 19.000 0.101 0.000 0.819 119 A HN 0.364 nan 8.150 nan 0.000 0.442 120 F N 1.066 120.792 119.950 -0.373 0.000 2.102 120 F HA -0.140 4.387 4.527 0.000 0.000 0.298 120 F C 2.667 178.354 175.800 -0.188 0.000 1.105 120 F CA 1.742 59.364 58.000 -0.630 0.000 1.239 120 F CB -0.414 38.269 39.000 -0.528 0.000 0.991 120 F HN 0.196 nan 8.300 nan 0.000 0.474 121 S N -0.781 114.950 115.700 0.050 0.000 2.374 121 S HA -0.253 4.217 4.470 0.000 0.000 0.227 121 S C 1.905 176.552 174.600 0.078 0.000 1.037 121 S CA 1.592 59.839 58.200 0.078 0.000 1.024 121 S CB -0.696 62.602 63.200 0.164 0.000 0.861 121 S HN 0.577 nan 8.310 nan 0.000 0.456 122 H N -1.509 117.518 119.070 -0.071 0.000 2.357 122 H HA -0.068 4.488 4.556 0.000 0.000 0.301 122 H C 2.083 177.349 175.328 -0.103 0.000 1.082 122 H CA 1.400 57.413 56.048 -0.059 0.000 1.342 122 H CB -0.204 29.558 29.762 -0.001 0.000 1.389 122 H HN 0.438 nan 8.280 nan 0.000 0.511 123 F N 1.453 121.315 119.950 -0.147 0.000 2.113 123 F HA -0.183 4.344 4.527 0.000 0.000 0.297 123 F C 2.193 177.751 175.800 -0.404 0.000 1.103 123 F CA 0.888 58.728 58.000 -0.268 0.000 1.248 123 F CB -0.450 38.424 39.000 -0.211 0.000 0.999 123 F HN -0.175 nan 8.300 nan 0.000 0.475 124 V N 0.724 120.341 119.914 -0.495 0.000 2.283 124 V HA -0.273 3.847 4.120 0.000 0.000 0.243 124 V C 2.411 178.298 176.094 -0.345 0.000 1.039 124 V CA 2.029 64.022 62.300 -0.513 0.000 1.016 124 V CB -0.688 30.841 31.823 -0.489 0.000 0.650 124 V HN 0.350 nan 8.190 nan 0.000 0.449 125 L N -0.113 120.971 121.223 -0.232 0.000 2.072 125 L HA -0.109 4.231 4.340 0.000 0.000 0.205 125 L C 2.086 178.853 176.870 -0.172 0.000 1.079 125 L CA 1.468 56.213 54.840 -0.158 0.000 0.752 125 L CB -0.572 41.422 42.059 -0.107 0.000 0.906 125 L HN 0.356 nan 8.230 nan 0.000 0.436 126 D N -1.879 118.403 120.400 -0.197 0.000 2.346 126 D HA -0.014 4.627 4.640 0.000 0.000 0.206 126 D C 1.716 177.894 176.300 -0.203 0.000 1.001 126 D CA 0.785 54.684 54.000 -0.169 0.000 0.871 126 D CB 0.571 41.285 40.800 -0.143 0.000 0.943 126 D HN 0.233 nan 8.370 nan 0.000 0.518 127 T N 0.130 114.463 114.554 -0.367 0.000 3.221 127 T HA 0.062 4.413 4.350 0.000 0.000 0.250 127 T C 1.548 175.943 174.700 -0.508 0.000 0.988 127 T CA -0.264 61.547 62.100 -0.481 0.000 1.163 127 T CB 0.212 68.572 68.868 -0.845 0.000 1.098 127 T HN -0.082 nan 8.240 nan 0.000 0.422 128 L N 1.538 122.289 121.223 -0.786 0.000 2.007 128 L HA 0.286 4.626 4.340 0.000 0.000 0.205 128 L C 1.847 178.626 176.870 -0.152 0.000 1.073 128 L CA 1.794 56.312 54.840 -0.535 0.000 0.744 128 L CB -0.642 41.035 42.059 -0.637 0.000 0.898 128 L HN 0.214 nan 8.230 nan 0.000 0.435 129 L N -0.799 120.320 121.223 -0.172 0.000 2.554 129 L HA 0.030 4.370 4.340 0.000 0.000 0.226 129 L C 1.848 178.699 176.870 -0.033 0.000 1.137 129 L CA 0.740 55.531 54.840 -0.080 0.000 0.863 129 L CB -0.398 41.608 42.059 -0.089 0.000 0.985 129 L HN 0.381 nan 8.230 nan 0.000 0.451 130 S N -2.977 112.706 115.700 -0.029 0.000 2.556 130 S HA -0.000 4.470 4.470 0.000 0.000 0.216 130 S C 0.846 175.493 174.600 0.078 0.000 0.970 130 S CA -0.375 57.830 58.200 0.008 0.000 0.912 130 S CB -0.321 62.864 63.200 -0.025 0.000 0.790 130 S HN 0.326 nan 8.310 nan 0.000 0.504 131 H N 2.978 122.060 119.070 0.020 0.000 2.899 131 H HA 0.065 4.621 4.556 0.000 0.000 0.303 131 H C 1.449 176.764 175.328 -0.022 0.000 1.042 131 H CA 0.809 56.894 56.048 0.062 0.000 1.479 131 H CB 0.480 30.346 29.762 0.172 0.000 1.493 131 H HN 0.605 nan 8.280 nan 0.000 0.534 132 H N 2.588 121.606 119.070 -0.086 0.000 2.431 132 H HA -0.130 4.427 4.556 0.000 0.000 0.297 132 H C 1.870 177.256 175.328 0.097 0.000 1.115 132 H CA 1.549 57.589 56.048 -0.014 0.000 1.277 132 H CB -0.364 29.349 29.762 -0.082 0.000 1.372 132 H HN 0.641 nan 8.280 nan 0.000 0.516 133 G N 1.092 109.704 108.800 -0.313 0.000 2.421 133 G HA2 -0.062 3.898 3.960 0.000 0.000 0.217 133 G HA3 -0.062 3.898 3.960 0.000 0.000 0.217 133 G C 0.372 175.223 174.900 -0.082 0.000 1.143 133 G CA 0.551 45.591 45.100 -0.099 0.000 0.784 133 G HN 0.320 nan 8.290 nan 0.000 0.541 134 V N 1.087 120.966 119.914 -0.058 0.000 2.479 134 V HA 0.095 4.215 4.120 0.000 0.000 0.281 134 V C 1.198 177.243 176.094 -0.081 0.000 1.031 134 V CA 0.333 62.523 62.300 -0.184 0.000 1.038 134 V CB 1.338 33.072 31.823 -0.148 0.000 0.981 134 V HN 0.460 nan 8.190 nan 0.000 0.478 135 Q N 2.915 122.661 119.800 -0.090 0.000 2.304 135 Q HA 0.111 4.452 4.340 0.000 0.000 0.204 135 Q C 0.231 176.210 176.000 -0.035 0.000 0.936 135 Q CA 0.657 56.435 55.803 -0.041 0.000 0.878 135 Q CB 0.650 29.370 28.738 -0.030 0.000 0.983 135 Q HN 0.898 nan 8.270 nan 0.000 0.516 136 D N -1.264 119.109 120.400 -0.045 0.000 2.661 136 D HA 0.609 5.250 4.640 0.000 0.000 0.228 136 D C -1.971 174.318 176.300 -0.020 0.000 1.210 136 D CA -0.472 53.513 54.000 -0.024 0.000 0.826 136 D CB 2.142 42.935 40.800 -0.011 0.000 1.542 136 D HN 0.226 nan 8.370 nan 0.000 0.447 137 A N 2.172 124.993 122.820 0.001 0.000 2.435 137 A HA 0.765 5.086 4.320 0.000 0.000 0.304 137 A C -1.343 176.266 177.584 0.042 0.000 1.064 137 A CA -0.639 51.417 52.037 0.031 0.000 0.727 137 A CB 1.724 20.746 19.000 0.036 0.000 1.284 137 A HN 0.463 nan 8.150 nan 0.000 0.415 138 Q N 1.109 120.943 119.800 0.058 0.000 2.294 138 Q HA 0.510 4.850 4.340 0.000 0.000 0.264 138 Q C -1.077 174.946 176.000 0.039 0.000 0.992 138 Q CA -0.485 55.341 55.803 0.037 0.000 0.747 138 Q CB 2.205 30.955 28.738 0.019 0.000 1.262 138 Q HN 0.799 nan 8.270 nan 0.000 0.452 139 S N 0.616 116.318 115.700 0.003 0.000 2.472 139 S HA 0.746 5.216 4.470 0.000 0.000 0.303 139 S C -0.248 174.088 174.600 -0.440 0.000 1.099 139 S CA -0.693 57.450 58.200 -0.095 0.000 1.077 139 S CB 1.984 65.267 63.200 0.138 0.000 1.031 139 S HN 0.343 nan 8.310 nan 0.000 0.487 140 S N 0.938 116.359 115.700 -0.466 0.000 2.739 140 S HA 0.856 5.326 4.470 0.000 0.000 0.306 140 S C -1.285 172.831 174.600 -0.807 0.000 1.115 140 S CA -0.593 57.276 58.200 -0.551 0.000 0.985 140 S CB 0.407 63.497 63.200 -0.183 0.000 1.133 140 S HN 0.615 nan 8.310 nan 0.000 0.541 141 F N 0.321 120.240 119.950 -0.051 0.000 2.578 141 F HA 0.450 4.978 4.527 0.000 0.000 0.311 141 F C -0.355 175.436 175.800 -0.015 0.000 1.094 141 F CA -1.139 56.812 58.000 -0.082 0.000 0.923 141 F CB 0.949 39.855 39.000 -0.155 0.000 1.230 141 F HN 0.135 nan 8.300 nan 0.000 0.450 142 V N 4.105 124.136 119.914 0.195 0.000 2.508 142 V HA 0.083 4.203 4.120 0.000 0.000 0.281 142 V C 0.836 176.987 176.094 0.095 0.000 1.041 142 V CA 0.095 62.473 62.300 0.131 0.000 1.016 142 V CB 0.772 32.661 31.823 0.110 0.000 0.984 142 V HN 0.751 nan 8.190 nan 0.000 0.478 143 L N 3.437 124.703 121.223 0.071 0.000 2.513 143 L HA 0.345 4.685 4.340 0.000 0.000 0.222 143 L C 0.877 177.772 176.870 0.042 0.000 1.096 143 L CA 0.532 55.402 54.840 0.050 0.000 0.857 143 L CB 0.130 42.212 42.059 0.040 0.000 1.026 143 L HN 0.630 nan 8.230 nan 0.000 0.469 144 K N 0.823 121.251 120.400 0.047 0.000 2.575 144 K HA 0.059 4.380 4.320 0.000 0.000 0.271 144 K C -1.182 175.448 176.600 0.050 0.000 1.013 144 K CA -0.330 55.983 56.287 0.043 0.000 0.939 144 K CB 1.397 33.916 32.500 0.031 0.000 1.328 144 K HN -0.131 nan 8.250 nan 0.000 0.450 145 E N 6.765 127.002 120.200 0.061 0.000 1.932 145 E HA 0.060 4.410 4.350 0.000 0.000 0.275 145 E C 0.980 177.619 176.600 0.065 0.000 1.159 145 E CA -0.420 56.023 56.400 0.072 0.000 0.905 145 E CB 0.398 30.156 29.700 0.097 0.000 1.059 145 E HN 0.472 nan 8.360 nan 0.000 0.400 146 I N 3.432 124.033 120.570 0.053 0.000 2.202 146 I HA -0.083 4.087 4.170 0.000 0.000 0.242 146 I C 1.088 177.240 176.117 0.058 0.000 1.091 146 I CA 1.428 62.754 61.300 0.044 0.000 1.368 146 I CB -0.829 37.187 38.000 0.027 0.000 1.058 146 I HN 0.463 nan 8.210 nan 0.000 0.410 147 K N -0.389 120.058 120.400 0.078 0.000 2.546 147 K HA 0.369 4.690 4.320 0.000 0.000 0.264 147 K C -1.513 175.201 176.600 0.190 0.000 0.937 147 K CA -0.524 55.825 56.287 0.103 0.000 0.833 147 K CB 2.008 34.550 32.500 0.070 0.000 1.378 147 K HN 0.007 nan 8.250 nan 0.000 0.432 148 H N 1.136 120.238 119.070 0.053 0.000 3.243 148 H HA 0.253 4.809 4.556 0.000 0.000 0.330 148 H C -1.955 173.404 175.328 0.052 0.000 1.269 148 H CA -0.154 55.935 56.048 0.068 0.000 1.632 148 H CB 1.250 31.068 29.762 0.094 0.000 1.982 148 H HN 0.580 nan 8.280 nan 0.000 0.536 149 T N 1.736 116.259 114.554 -0.051 0.000 2.912 149 T HA 0.360 4.710 4.350 0.000 0.000 0.288 149 T C 1.085 175.693 174.700 -0.153 0.000 1.030 149 T CA 0.136 62.155 62.100 -0.135 0.000 1.020 149 T CB 1.134 69.976 68.868 -0.044 0.000 1.056 149 T HN 0.649 nan 8.240 nan 0.000 0.480 150 T N 0.182 114.646 114.554 -0.150 0.000 3.107 150 T HA 0.249 4.599 4.350 0.000 0.000 0.249 150 T C 0.866 175.543 174.700 -0.038 0.000 1.096 150 T CA -0.153 61.898 62.100 -0.082 0.000 1.012 150 T CB 0.073 68.891 68.868 -0.083 0.000 0.977 150 T HN 0.380 nan 8.240 nan 0.000 0.527 151 S N 1.366 117.043 115.700 -0.039 0.000 2.465 151 S HA 0.548 5.018 4.470 0.000 0.000 0.279 151 S C 0.001 174.587 174.600 -0.023 0.000 1.201 151 S CA -0.838 57.345 58.200 -0.028 0.000 1.053 151 S CB -0.159 63.026 63.200 -0.025 0.000 0.953 151 S HN 0.443 nan 8.310 nan 0.000 0.488 152 L N 6.755 127.964 121.223 -0.024 0.000 2.418 152 L HA 0.439 4.779 4.340 0.000 0.000 0.265 152 L C -1.702 175.139 176.870 -0.049 0.000 1.143 152 L CA -1.968 52.851 54.840 -0.035 0.000 0.809 152 L CB 0.649 42.692 42.059 -0.027 0.000 1.124 152 L HN 0.495 nan 8.230 nan 0.000 0.456 153 P HA 0.158 nan 4.420 nan 0.000 0.279 153 P C -0.296 176.917 177.300 -0.145 0.000 1.239 153 P CA -0.170 62.863 63.100 -0.112 0.000 0.789 153 P CB 1.180 32.788 31.700 -0.154 0.000 0.933 154 L N 2.026 123.227 121.223 -0.037 0.000 3.298 154 L HA 0.259 4.600 4.340 0.000 0.000 0.296 154 L C 1.289 178.269 176.870 0.183 0.000 1.237 154 L CA 0.095 54.995 54.840 0.101 0.000 1.038 154 L CB -0.342 41.767 42.059 0.084 0.000 1.423 154 L HN 0.216 nan 8.230 nan 0.000 0.605 155 N N 0.036 118.798 118.700 0.104 0.000 2.494 155 N HA -0.140 4.600 4.740 0.000 0.000 0.182 155 N C 1.743 177.354 175.510 0.169 0.000 1.076 155 N CA 0.519 53.630 53.050 0.102 0.000 0.908 155 N CB 0.059 38.572 38.487 0.044 0.000 0.967 155 N HN 0.435 nan 8.380 nan 0.000 0.449 156 H N 0.172 119.242 119.070 -0.000 0.000 2.559 156 H HA 0.063 4.619 4.556 0.000 0.000 0.273 156 H C 1.308 176.636 175.328 0.000 0.000 1.000 156 H CA 0.508 56.556 56.048 -0.000 0.000 1.195 156 H CB -0.493 29.268 29.762 -0.001 0.000 1.368 156 H HN 0.266 nan 8.280 nan 0.000 0.592 157 L N 0.008 121.246 121.223 0.024 0.000 2.567 157 L HA 0.226 4.567 4.340 0.000 0.000 0.225 157 L C 0.797 177.648 176.870 -0.031 0.000 1.119 157 L CA -0.005 54.770 54.840 -0.109 0.000 0.871 157 L CB 0.109 42.131 42.059 -0.061 0.000 1.036 157 L HN 0.073 nan 8.230 nan 0.000 0.459 158 L N 0.000 121.231 121.223 0.013 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.847 54.840 0.011 0.000 0.813 158 L CB 0.000 42.073 42.059 0.023 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502