REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2p6t_1_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 0.000 176.005 176.000 0.008 0.000 1.003 3 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 3 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 4 L N 1.615 122.841 121.223 0.006 0.000 2.409 4 L HA 0.730 5.070 4.340 0.001 0.000 0.255 4 L C -0.532 176.328 176.870 -0.016 0.000 1.027 4 L CA -0.681 54.156 54.840 -0.006 0.000 0.834 4 L CB 2.749 44.801 42.059 -0.010 0.000 1.426 4 L HN 0.707 nan 8.230 nan 0.000 0.411 5 T N 1.443 115.982 114.554 -0.025 0.000 4.099 5 T HA 0.338 4.688 4.350 0.001 0.000 0.216 5 T C -0.617 174.062 174.700 -0.035 0.000 0.945 5 T CA -0.370 61.710 62.100 -0.033 0.000 1.581 5 T CB -0.286 68.570 68.868 -0.020 0.000 0.752 5 T HN 0.268 nan 8.240 nan 0.000 0.623 6 L N 3.271 124.467 121.223 -0.045 0.000 2.506 6 L HA 0.283 4.623 4.340 0.001 0.000 0.281 6 L C 0.992 177.841 176.870 -0.036 0.000 1.228 6 L CA -0.280 54.537 54.840 -0.038 0.000 0.850 6 L CB 0.413 42.446 42.059 -0.043 0.000 1.110 6 L HN 0.603 nan 8.230 nan 0.000 0.496 7 D N 2.247 122.632 120.400 -0.024 0.000 2.362 7 D HA -0.039 4.602 4.640 0.001 0.000 0.242 7 D C 0.529 176.815 176.300 -0.022 0.000 1.132 7 D CA -0.497 53.491 54.000 -0.020 0.000 0.907 7 D CB 1.006 41.799 40.800 -0.013 0.000 1.195 7 D HN 0.423 nan 8.370 nan 0.000 0.429 8 K N 0.073 120.462 120.400 -0.019 0.000 2.362 8 K HA -0.139 4.181 4.320 0.001 0.000 0.202 8 K C 1.338 177.929 176.600 -0.015 0.000 1.045 8 K CA 1.366 57.642 56.287 -0.019 0.000 0.936 8 K CB 0.076 32.568 32.500 -0.014 0.000 0.747 8 K HN 0.448 nan 8.250 nan 0.000 0.467 9 T N -0.314 114.233 114.554 -0.012 0.000 3.023 9 T HA 0.005 4.356 4.350 0.001 0.000 0.249 9 T C 0.954 175.650 174.700 -0.007 0.000 1.050 9 T CA 0.187 62.282 62.100 -0.007 0.000 1.088 9 T CB 0.030 68.896 68.868 -0.004 0.000 0.946 9 T HN 0.162 nan 8.240 nan 0.000 0.480 10 D N 1.572 121.966 120.400 -0.010 0.000 2.182 10 D HA -0.022 4.619 4.640 0.001 0.000 0.201 10 D C 1.936 178.227 176.300 -0.014 0.000 0.986 10 D CA 0.709 54.704 54.000 -0.009 0.000 0.847 10 D CB -0.123 40.670 40.800 -0.012 0.000 0.942 10 D HN 0.368 nan 8.370 nan 0.000 0.467 11 I N 0.591 121.147 120.570 -0.023 0.000 2.099 11 I HA -0.290 3.880 4.170 0.001 0.000 0.239 11 I C 2.562 178.671 176.117 -0.014 0.000 1.066 11 I CA 1.124 62.406 61.300 -0.030 0.000 1.324 11 I CB -0.248 37.727 38.000 -0.041 0.000 1.037 11 I HN -0.039 nan 8.210 nan 0.000 0.401 12 K N 1.053 121.448 120.400 -0.009 0.000 2.034 12 K HA -0.271 4.050 4.320 0.001 0.000 0.214 12 K C 2.282 178.886 176.600 0.006 0.000 1.051 12 K CA 1.899 58.186 56.287 -0.001 0.000 0.931 12 K CB -0.283 32.217 32.500 0.000 0.000 0.715 12 K HN 0.264 nan 8.250 nan 0.000 0.446 13 I N 1.595 122.170 120.570 0.008 0.000 2.143 13 I HA -0.320 3.850 4.170 0.001 0.000 0.245 13 I C 1.795 177.926 176.117 0.023 0.000 1.068 13 I CA 1.829 63.140 61.300 0.018 0.000 1.326 13 I CB -0.497 37.515 38.000 0.020 0.000 1.028 13 I HN 0.315 nan 8.210 nan 0.000 0.412 14 L N 0.188 121.419 121.223 0.014 0.000 2.217 14 L HA -0.180 4.160 4.340 0.001 0.000 0.211 14 L C 2.723 179.599 176.870 0.010 0.000 1.107 14 L CA 0.799 55.646 54.840 0.011 0.000 0.783 14 L CB -0.443 41.615 42.059 -0.001 0.000 0.919 14 L HN 0.342 nan 8.230 nan 0.000 0.442 15 Q N -0.704 119.101 119.800 0.009 0.000 2.046 15 Q HA -0.163 4.177 4.340 0.001 0.000 0.200 15 Q C 2.398 178.408 176.000 0.016 0.000 0.975 15 Q CA 1.384 57.193 55.803 0.010 0.000 0.836 15 Q CB -0.189 28.554 28.738 0.008 0.000 0.896 15 Q HN 0.308 nan 8.270 nan 0.000 0.428 16 V N 0.915 120.840 119.914 0.019 0.000 2.343 16 V HA -0.227 3.894 4.120 0.001 0.000 0.247 16 V C 2.111 178.226 176.094 0.036 0.000 1.051 16 V CA 1.317 63.632 62.300 0.025 0.000 1.036 16 V CB -0.356 31.481 31.823 0.023 0.000 0.654 16 V HN 0.291 nan 8.190 nan 0.000 0.451 17 L N -0.363 120.887 121.223 0.046 0.000 2.217 17 L HA -0.116 4.224 4.340 0.001 0.000 0.211 17 L C 2.345 179.252 176.870 0.062 0.000 1.107 17 L CA 1.711 56.597 54.840 0.076 0.000 0.783 17 L CB -0.712 41.412 42.059 0.109 0.000 0.919 17 L HN 0.353 nan 8.230 nan 0.000 0.442 18 Q N -1.029 118.788 119.800 0.028 0.000 2.364 18 Q HA -0.148 4.192 4.340 0.001 0.000 0.207 18 Q C 1.502 177.515 176.000 0.022 0.000 0.970 18 Q CA 1.133 56.943 55.803 0.012 0.000 0.888 18 Q CB 0.205 28.943 28.738 -0.000 0.000 0.951 18 Q HN 0.550 nan 8.270 nan 0.000 0.469 19 E N -0.105 120.112 120.200 0.029 0.000 2.206 19 E HA 0.046 4.397 4.350 0.001 0.000 0.195 19 E C 0.042 176.663 176.600 0.036 0.000 0.935 19 E CA 0.502 56.920 56.400 0.029 0.000 0.875 19 E CB 0.292 30.007 29.700 0.024 0.000 0.841 19 E HN 0.194 nan 8.360 nan 0.000 0.477 20 N N 0.280 119.006 118.700 0.042 0.000 2.841 20 N HA 0.222 4.962 4.740 0.001 0.000 0.257 20 N C 0.447 175.997 175.510 0.066 0.000 1.396 20 N CA -0.046 53.031 53.050 0.045 0.000 0.823 20 N CB 1.420 39.927 38.487 0.033 0.000 1.162 20 N HN 0.047 nan 8.380 nan 0.000 0.503 21 G N -0.143 108.711 108.800 0.090 0.000 2.744 21 G HA2 -0.163 3.797 3.960 0.001 0.000 0.211 21 G HA3 -0.163 3.797 3.960 0.001 0.000 0.211 21 G C 1.319 176.298 174.900 0.132 0.000 1.143 21 G CA 0.174 45.374 45.100 0.166 0.000 0.788 21 G HN 0.330 nan 8.290 nan 0.000 0.534 22 R N -0.511 120.024 120.500 0.059 0.000 2.362 22 R HA 0.349 4.689 4.340 0.001 0.000 0.227 22 R C 0.538 176.830 176.300 -0.012 0.000 0.905 22 R CA -0.404 55.700 56.100 0.007 0.000 1.067 22 R CB -0.162 30.143 30.300 0.009 0.000 1.078 22 R HN 0.209 nan 8.270 nan 0.000 0.516 23 L N 1.639 122.865 121.223 0.006 0.000 2.536 23 L HA -0.056 4.284 4.340 0.001 0.000 0.294 23 L C 0.592 177.450 176.870 -0.020 0.000 1.257 23 L CA 0.603 55.443 54.840 -0.000 0.000 0.850 23 L CB 0.447 42.515 42.059 0.014 0.000 1.105 23 L HN 0.243 nan 8.230 nan 0.000 0.517 24 T N -1.430 113.114 114.554 -0.016 0.000 2.845 24 T HA 0.077 4.428 4.350 0.001 0.000 0.288 24 T C 1.040 175.730 174.700 -0.016 0.000 0.980 24 T CA -0.820 61.267 62.100 -0.022 0.000 1.071 24 T CB 1.123 69.981 68.868 -0.018 0.000 0.941 24 T HN 0.620 nan 8.240 nan 0.000 0.487 25 N N 2.077 120.765 118.700 -0.020 0.000 2.133 25 N HA -0.171 4.570 4.740 0.001 0.000 0.193 25 N C 1.646 177.152 175.510 -0.006 0.000 1.012 25 N CA 1.370 54.413 53.050 -0.012 0.000 0.871 25 N CB -0.402 38.076 38.487 -0.014 0.000 1.011 25 N HN 0.570 nan 8.380 nan 0.000 0.435 26 V N 1.270 121.180 119.914 -0.007 0.000 2.287 26 V HA -0.215 3.906 4.120 0.001 0.000 0.248 26 V C 2.140 178.233 176.094 -0.002 0.000 1.053 26 V CA 1.875 64.172 62.300 -0.004 0.000 1.027 26 V CB -0.455 31.365 31.823 -0.005 0.000 0.646 26 V HN 0.378 nan 8.190 nan 0.000 0.447 27 E N -0.400 119.799 120.200 -0.002 0.000 2.072 27 E HA -0.234 4.116 4.350 0.001 0.000 0.191 27 E C 2.114 178.717 176.600 0.005 0.000 0.985 27 E CA 1.202 57.603 56.400 0.002 0.000 0.801 27 E CB -0.257 29.445 29.700 0.002 0.000 0.750 27 E HN 0.388 nan 8.360 nan 0.000 0.452 28 L N 1.095 122.322 121.223 0.006 0.000 2.043 28 L HA -0.223 4.117 4.340 0.001 0.000 0.212 28 L C 2.146 179.021 176.870 0.009 0.000 1.075 28 L CA 1.770 56.616 54.840 0.011 0.000 0.752 28 L CB -0.411 41.656 42.059 0.013 0.000 0.891 28 L HN -0.032 nan 8.230 nan 0.000 0.432 29 S N -0.622 115.081 115.700 0.005 0.000 2.368 29 S HA -0.203 4.267 4.470 0.001 0.000 0.225 29 S C 1.647 176.249 174.600 0.004 0.000 1.030 29 S CA 1.555 59.757 58.200 0.004 0.000 0.999 29 S CB -0.424 62.777 63.200 0.002 0.000 0.844 29 S HN 0.567 nan 8.310 nan 0.000 0.459 30 E N 0.353 120.556 120.200 0.004 0.000 2.511 30 E HA 0.057 4.407 4.350 0.001 0.000 0.196 30 E C 1.895 178.498 176.600 0.005 0.000 1.066 30 E CA 0.236 56.639 56.400 0.004 0.000 0.871 30 E CB 0.104 29.806 29.700 0.003 0.000 0.863 30 E HN 0.394 nan 8.360 nan 0.000 0.520 31 R N -0.334 120.170 120.500 0.006 0.000 2.250 31 R HA 0.037 4.377 4.340 0.001 0.000 0.194 31 R C 1.902 178.206 176.300 0.007 0.000 0.927 31 R CA 0.636 56.740 56.100 0.007 0.000 1.052 31 R CB 0.583 30.889 30.300 0.010 0.000 1.055 31 R HN 0.091 nan 8.270 nan 0.000 0.537 32 V N -2.744 117.175 119.914 0.007 0.000 3.621 32 V HA 0.491 4.612 4.120 0.001 0.000 0.285 32 V C 0.751 176.847 176.094 0.004 0.000 1.346 32 V CA 0.068 62.372 62.300 0.006 0.000 1.104 32 V CB 0.349 32.176 31.823 0.007 0.000 0.913 32 V HN 0.174 nan 8.190 nan 0.000 0.432 33 A N 0.507 123.329 122.820 0.004 0.000 2.667 33 A HA -0.137 4.183 4.320 0.001 0.000 0.298 33 A C -0.042 177.543 177.584 0.002 0.000 1.483 33 A CA 1.426 53.465 52.037 0.002 0.000 0.738 33 A CB -2.371 16.630 19.000 0.002 0.000 1.067 33 A HN 0.693 nan 8.150 nan 0.000 0.451 34 L N -0.616 120.608 121.223 0.002 0.000 2.299 34 L HA 0.760 5.100 4.340 0.001 0.000 0.268 34 L C 1.103 177.974 176.870 0.001 0.000 1.012 34 L CA -0.451 54.390 54.840 0.002 0.000 0.816 34 L CB 1.500 43.560 42.059 0.003 0.000 1.355 34 L HN 0.503 nan 8.230 nan 0.000 0.457 35 S N -0.236 115.464 115.700 0.001 0.000 2.565 35 S HA 0.214 4.685 4.470 0.001 0.000 0.276 35 S C -1.782 172.818 174.600 0.001 0.000 1.326 35 S CA -1.068 57.132 58.200 0.001 0.000 1.045 35 S CB 0.965 64.165 63.200 0.000 0.000 0.918 35 S HN 0.342 nan 8.310 nan 0.000 0.505 36 P HA -0.050 nan 4.420 nan 0.000 0.224 36 P C 1.131 178.430 177.300 -0.001 0.000 1.142 36 P CA 0.729 63.828 63.100 -0.001 0.000 0.778 36 P CB 0.153 31.852 31.700 -0.002 0.000 0.764 37 S N -0.720 114.979 115.700 -0.001 0.000 2.412 37 S HA 0.086 4.556 4.470 0.001 0.000 0.223 37 S C -0.748 173.852 174.600 0.001 0.000 1.048 37 S CA 0.523 58.722 58.200 -0.001 0.000 0.954 37 S CB -1.667 61.532 63.200 -0.001 0.000 0.840 37 S HN 0.088 nan 8.310 nan 0.000 0.503 38 P HA 0.036 nan 4.420 nan 0.000 0.226 38 P C 0.955 178.258 177.300 0.004 0.000 1.146 38 P CA 0.691 63.792 63.100 0.003 0.000 0.773 38 P CB -0.261 31.440 31.700 0.002 0.000 0.772 39 C N -1.894 117.408 119.300 0.004 0.000 2.468 39 C HA 0.063 4.524 4.460 0.001 0.000 0.277 39 C C 2.189 177.184 174.990 0.009 0.000 1.400 39 C CA 0.258 59.281 59.018 0.007 0.000 1.770 39 C CB -1.574 26.169 27.740 0.006 0.000 1.905 39 C HN 0.191 nan 8.230 nan 0.000 0.519 40 L N 0.749 121.976 121.223 0.005 0.000 2.592 40 L HA 0.223 4.563 4.340 0.001 0.000 0.227 40 L C 2.193 179.068 176.870 0.008 0.000 1.127 40 L CA 1.063 55.906 54.840 0.005 0.000 0.884 40 L CB -0.923 41.136 42.059 -0.001 0.000 1.065 40 L HN 0.196 nan 8.230 nan 0.000 0.457 41 R N -0.875 119.629 120.500 0.007 0.000 2.048 41 R HA 0.040 4.380 4.340 0.001 0.000 0.224 41 R C 2.253 178.559 176.300 0.010 0.000 1.163 41 R CA 0.824 56.929 56.100 0.007 0.000 0.956 41 R CB -0.171 30.132 30.300 0.005 0.000 0.849 41 R HN 0.044 nan 8.270 nan 0.000 0.435 42 R N 0.671 121.178 120.500 0.010 0.000 2.096 42 R HA -0.145 4.195 4.340 0.001 0.000 0.240 42 R C 2.160 178.472 176.300 0.019 0.000 1.139 42 R CA 1.344 57.451 56.100 0.012 0.000 0.952 42 R CB -1.135 29.171 30.300 0.010 0.000 0.854 42 R HN 0.289 nan 8.270 nan 0.000 0.436 43 L N 1.495 122.733 121.223 0.025 0.000 2.044 43 L HA -0.069 4.271 4.340 0.001 0.000 0.205 43 L C 2.102 178.997 176.870 0.042 0.000 1.075 43 L CA 1.749 56.613 54.840 0.040 0.000 0.747 43 L CB -0.588 41.498 42.059 0.044 0.000 0.903 43 L HN -0.005 nan 8.230 nan 0.000 0.435 44 K N -0.655 119.763 120.400 0.029 0.000 2.030 44 K HA -0.325 3.995 4.320 0.001 0.000 0.222 44 K C 2.064 178.681 176.600 0.028 0.000 1.056 44 K CA 2.652 58.954 56.287 0.026 0.000 0.957 44 K CB -0.338 32.172 32.500 0.016 0.000 0.727 44 K HN 0.512 nan 8.250 nan 0.000 0.452 45 Q N 0.354 120.167 119.800 0.022 0.000 2.045 45 Q HA -0.207 4.133 4.340 0.001 0.000 0.206 45 Q C 2.316 178.328 176.000 0.021 0.000 0.991 45 Q CA 1.828 57.642 55.803 0.018 0.000 0.851 45 Q CB -0.290 28.455 28.738 0.012 0.000 0.911 45 Q HN 0.327 nan 8.270 nan 0.000 0.418 46 L N 0.508 121.746 121.223 0.025 0.000 1.970 46 L HA -0.233 4.107 4.340 0.001 0.000 0.212 46 L C 2.316 179.204 176.870 0.030 0.000 1.071 46 L CA 1.537 56.391 54.840 0.024 0.000 0.751 46 L CB -0.605 41.469 42.059 0.026 0.000 0.889 46 L HN 0.251 nan 8.230 nan 0.000 0.432 47 E N 0.080 120.312 120.200 0.054 0.000 2.097 47 E HA -0.211 4.139 4.350 0.001 0.000 0.196 47 E C 0.626 177.255 176.600 0.048 0.000 1.000 47 E CA 1.251 57.694 56.400 0.071 0.000 0.804 47 E CB -0.124 29.650 29.700 0.122 0.000 0.740 47 E HN 0.430 nan 8.360 nan 0.000 0.454 48 D N -0.835 119.588 120.400 0.039 0.000 2.977 48 D HA 0.123 4.763 4.640 0.001 0.000 0.241 48 D C 0.275 176.587 176.300 0.020 0.000 1.206 48 D CA 0.264 54.281 54.000 0.028 0.000 0.902 48 D CB 0.693 41.507 40.800 0.023 0.000 1.131 48 D HN 0.208 nan 8.370 nan 0.000 0.447 49 A N -1.099 121.732 122.820 0.019 0.000 1.703 49 A HA 0.558 4.879 4.320 0.001 0.000 0.211 49 A C 1.561 179.151 177.584 0.010 0.000 1.773 49 A CA 0.614 52.658 52.037 0.013 0.000 1.186 49 A CB 0.639 19.645 19.000 0.010 0.000 1.117 49 A HN 0.281 nan 8.150 nan 0.000 0.501 50 G N -0.508 108.296 108.800 0.008 0.000 2.977 50 G HA2 -0.067 3.894 3.960 0.001 0.000 0.211 50 G HA3 -0.067 3.894 3.960 0.001 0.000 0.211 50 G C 1.050 175.946 174.900 -0.007 0.000 0.994 50 G CA 0.247 45.349 45.100 0.002 0.000 0.795 50 G HN 0.278 nan 8.290 nan 0.000 0.518 51 I N 1.199 121.765 120.570 -0.007 0.000 2.053 51 I HA -0.164 4.006 4.170 0.001 0.000 0.236 51 I C 1.339 177.431 176.117 -0.043 0.000 1.038 51 I CA 1.532 62.823 61.300 -0.015 0.000 1.304 51 I CB -0.465 37.529 38.000 -0.009 0.000 1.023 51 I HN 0.011 nan 8.210 nan 0.000 0.395 52 V N 3.065 122.942 119.914 -0.062 0.000 2.387 52 V HA 0.045 4.166 4.120 0.001 0.000 0.260 52 V C 1.375 177.386 176.094 -0.138 0.000 1.054 52 V CA -0.051 62.157 62.300 -0.152 0.000 0.967 52 V CB 0.530 32.219 31.823 -0.224 0.000 1.036 52 V HN 0.408 nan 8.190 nan 0.000 0.481 53 R N 4.328 124.750 120.500 -0.129 0.000 2.093 53 R HA 0.080 4.421 4.340 0.001 0.000 0.224 53 R C 0.478 176.722 176.300 -0.093 0.000 1.101 53 R CA 0.581 56.633 56.100 -0.079 0.000 0.979 53 R CB 0.176 30.448 30.300 -0.048 0.000 0.877 53 R HN 0.776 nan 8.270 nan 0.000 0.441 54 Q N -1.481 118.207 119.800 -0.185 0.000 2.647 54 Q HA 0.284 4.625 4.340 0.001 0.000 0.283 54 Q C -1.794 174.027 176.000 -0.297 0.000 0.943 54 Q CA -1.095 54.621 55.803 -0.145 0.000 0.813 54 Q CB 0.762 29.484 28.738 -0.027 0.000 1.477 54 Q HN 0.133 nan 8.270 nan 0.000 0.393 55 Y N 0.241 120.545 120.300 0.006 0.000 2.334 55 Y HA 0.802 5.353 4.550 0.000 0.000 0.336 55 Y C -0.176 175.726 175.900 0.004 0.000 0.960 55 Y CA -0.452 57.652 58.100 0.006 0.000 1.164 55 Y CB 2.158 40.620 38.460 0.004 0.000 1.155 55 Y HN 0.796 nan 8.280 nan 0.000 0.478 56 A N 1.997 124.882 122.820 0.109 0.000 2.413 56 A HA 0.900 5.220 4.320 0.001 0.000 0.307 56 A C -0.985 176.632 177.584 0.054 0.000 1.087 56 A CA -0.860 51.217 52.037 0.065 0.000 0.750 56 A CB 0.925 19.944 19.000 0.032 0.000 1.296 56 A HN 0.781 nan 8.150 nan 0.000 0.423 57 A N 1.570 124.411 122.820 0.034 0.000 2.309 57 A HA 0.610 4.931 4.320 0.001 0.000 0.290 57 A C -0.436 177.152 177.584 0.007 0.000 1.206 57 A CA -0.229 51.821 52.037 0.021 0.000 0.850 57 A CB -0.263 18.743 19.000 0.011 0.000 1.118 57 A HN 0.769 nan 8.150 nan 0.000 0.523 58 L N 4.045 125.274 121.223 0.010 0.000 2.257 58 L HA 0.374 4.715 4.340 0.001 0.000 0.290 58 L C -0.266 176.592 176.870 -0.020 0.000 1.044 58 L CA -0.148 54.693 54.840 0.001 0.000 0.810 58 L CB 0.777 42.854 42.059 0.031 0.000 1.193 58 L HN 0.614 nan 8.230 nan 0.000 0.425 59 L N 1.667 122.857 121.223 -0.055 0.000 2.387 59 L HA 0.403 4.744 4.340 0.001 0.000 0.266 59 L C 0.569 177.385 176.870 -0.089 0.000 1.059 59 L CA -0.370 54.429 54.840 -0.067 0.000 0.801 59 L CB 1.751 43.760 42.059 -0.083 0.000 1.223 59 L HN 0.498 nan 8.230 nan 0.000 0.456 60 S N 1.510 117.167 115.700 -0.071 0.000 2.410 60 S HA 0.304 4.774 4.470 0.001 0.000 0.304 60 S C -1.455 173.099 174.600 -0.077 0.000 1.095 60 S CA -1.666 56.496 58.200 -0.063 0.000 1.089 60 S CB 0.945 64.128 63.200 -0.029 0.000 0.968 60 S HN 0.362 nan 8.310 nan 0.000 0.480 61 P HA -0.147 nan 4.420 nan 0.000 0.215 61 P C 1.061 178.361 177.300 0.000 0.000 1.157 61 P CA 1.171 64.215 63.100 -0.092 0.000 0.868 61 P CB 0.171 31.878 31.700 0.012 0.000 0.788 62 E N 0.194 120.408 120.200 0.023 0.000 2.153 62 E HA -0.128 4.222 4.350 0.001 0.000 0.194 62 E C 2.253 178.857 176.600 0.006 0.000 0.988 62 E CA 1.414 57.829 56.400 0.025 0.000 0.811 62 E CB -0.694 29.020 29.700 0.024 0.000 0.746 62 E HN 0.321 nan 8.360 nan 0.000 0.466 63 S N 0.945 116.640 115.700 -0.008 0.000 2.383 63 S HA -0.128 4.342 4.470 0.001 0.000 0.229 63 S C 1.934 176.524 174.600 -0.016 0.000 1.030 63 S CA 1.576 59.768 58.200 -0.013 0.000 1.002 63 S CB -0.242 62.946 63.200 -0.020 0.000 0.829 63 S HN 0.132 nan 8.310 nan 0.000 0.467 64 V N -0.930 118.968 119.914 -0.026 0.000 3.342 64 V HA 0.467 4.588 4.120 0.001 0.000 0.322 64 V C 0.733 176.821 176.094 -0.011 0.000 1.370 64 V CA 0.461 62.745 62.300 -0.028 0.000 1.170 64 V CB -1.424 30.368 31.823 -0.052 0.000 1.101 64 V HN 0.604 nan 8.190 nan 0.000 0.442 65 N N -0.148 118.554 118.700 0.004 0.000 2.984 65 N HA -0.210 4.530 4.740 0.001 0.000 0.227 65 N C -0.131 175.406 175.510 0.045 0.000 0.903 65 N CA 1.074 54.136 53.050 0.020 0.000 0.995 65 N CB -1.927 36.571 38.487 0.017 0.000 1.065 65 N HN 0.628 nan 8.380 nan 0.000 0.585 66 L N 0.574 121.830 121.223 0.056 0.000 2.391 66 L HA 0.313 4.653 4.340 0.001 0.000 0.249 66 L C 1.898 178.866 176.870 0.164 0.000 1.308 66 L CA 0.300 55.215 54.840 0.126 0.000 1.209 66 L CB -0.211 41.932 42.059 0.140 0.000 1.401 66 L HN 0.350 nan 8.230 nan 0.000 0.416 67 G N 1.876 110.738 108.800 0.104 0.000 2.534 67 G HA2 -0.111 3.849 3.960 0.001 0.000 0.217 67 G HA3 -0.111 3.849 3.960 0.001 0.000 0.217 67 G C 0.510 175.443 174.900 0.054 0.000 1.128 67 G CA 0.075 45.217 45.100 0.071 0.000 0.784 67 G HN 0.317 nan 8.290 nan 0.000 0.542 68 L N 0.696 121.964 121.223 0.076 0.000 2.301 68 L HA 0.447 4.788 4.340 0.001 0.000 0.278 68 L C -0.300 176.538 176.870 -0.054 0.000 1.022 68 L CA -0.920 53.941 54.840 0.035 0.000 0.854 68 L CB 1.435 43.541 42.059 0.078 0.000 1.226 68 L HN 0.103 nan 8.230 nan 0.000 0.429 69 Q N 3.731 123.359 119.800 -0.287 0.000 2.303 69 Q HA 0.757 5.097 4.340 0.001 0.000 0.257 69 Q C -1.163 174.538 176.000 -0.498 0.000 0.941 69 Q CA -0.467 54.852 55.803 -0.808 0.000 0.931 69 Q CB 1.335 29.454 28.738 -1.030 0.000 1.215 69 Q HN 0.820 nan 8.270 nan 0.000 0.437 70 A N 3.986 126.500 122.820 -0.510 0.000 2.365 70 A HA 0.728 5.049 4.320 0.001 0.000 0.318 70 A C -1.642 175.629 177.584 -0.521 0.000 1.091 70 A CA -0.570 51.188 52.037 -0.464 0.000 0.763 70 A CB 0.893 19.714 19.000 -0.298 0.000 1.248 70 A HN 0.692 nan 8.150 nan 0.000 0.442 71 F N 1.512 121.337 119.950 -0.208 0.000 2.426 71 F HA 0.566 5.093 4.527 0.000 0.000 0.348 71 F C 0.056 175.822 175.800 -0.056 0.000 1.124 71 F CA -0.645 57.315 58.000 -0.067 0.000 1.008 71 F CB 1.644 40.618 39.000 -0.043 0.000 1.139 71 F HN 0.328 nan 8.300 nan 0.000 0.452 72 I N 4.251 124.978 120.570 0.262 0.000 2.389 72 I HA 0.436 4.606 4.170 0.001 0.000 0.288 72 I C -0.305 175.944 176.117 0.220 0.000 0.999 72 I CA -0.892 60.540 61.300 0.220 0.000 1.129 72 I CB 1.608 39.781 38.000 0.288 0.000 1.288 72 I HN 0.431 nan 8.210 nan 0.000 0.444 73 R N 5.482 126.076 120.500 0.156 0.000 2.235 73 R HA 0.491 4.831 4.340 0.001 0.000 0.338 73 R C -0.733 175.645 176.300 0.128 0.000 1.087 73 R CA -0.474 55.706 56.100 0.133 0.000 0.948 73 R CB 1.053 31.400 30.300 0.080 0.000 1.099 73 R HN 0.361 nan 8.270 nan 0.000 0.483 74 V N 2.001 122.011 119.914 0.160 0.000 2.716 74 V HA 0.332 4.453 4.120 0.001 0.000 0.304 74 V C 0.232 176.369 176.094 0.071 0.000 1.053 74 V CA -0.554 61.812 62.300 0.111 0.000 0.984 74 V CB 1.984 33.874 31.823 0.111 0.000 1.021 74 V HN 0.856 nan 8.190 nan 0.000 0.467 75 S N 3.515 119.220 115.700 0.008 0.000 2.605 75 S HA 0.664 5.134 4.470 0.001 0.000 0.308 75 S C -0.841 173.726 174.600 -0.055 0.000 1.113 75 S CA -0.571 57.626 58.200 -0.005 0.000 1.049 75 S CB 1.385 64.582 63.200 -0.005 0.000 1.001 75 S HN 0.471 nan 8.310 nan 0.000 0.480 76 I N 2.493 123.042 120.570 -0.034 0.000 2.779 76 I HA 0.286 4.457 4.170 0.001 0.000 0.285 76 I C 0.780 176.878 176.117 -0.032 0.000 1.134 76 I CA -0.427 60.825 61.300 -0.080 0.000 1.398 76 I CB 0.659 38.678 38.000 0.032 0.000 1.404 76 I HN 0.703 nan 8.210 nan 0.000 0.587 77 R N 4.913 125.399 120.500 -0.024 0.000 2.491 77 R HA 0.147 4.488 4.340 0.001 0.000 0.283 77 R C -0.113 176.197 176.300 0.017 0.000 1.072 77 R CA -0.500 55.603 56.100 0.006 0.000 1.048 77 R CB 0.433 30.748 30.300 0.025 0.000 0.983 77 R HN 0.325 nan 8.270 nan 0.000 0.450 78 K N 2.588 122.998 120.400 0.016 0.000 3.226 78 K HA 0.117 4.438 4.320 0.001 0.000 0.268 78 K C 0.164 176.780 176.600 0.028 0.000 1.217 78 K CA -0.041 56.258 56.287 0.019 0.000 1.242 78 K CB 0.382 32.888 32.500 0.010 0.000 1.389 78 K HN 0.571 nan 8.250 nan 0.000 0.406 79 A N 1.092 123.935 122.820 0.039 0.000 3.770 79 A HA 0.388 4.709 4.320 0.001 0.000 0.186 79 A C -0.316 177.301 177.584 0.054 0.000 1.796 79 A CA 0.090 52.156 52.037 0.049 0.000 1.822 79 A CB 0.275 19.315 19.000 0.066 0.000 1.392 79 A HN 0.230 nan 8.150 nan 0.000 0.461 80 K N -0.007 120.437 120.400 0.073 0.000 2.507 80 K HA 0.379 4.700 4.320 0.001 0.000 0.252 80 K C -1.426 175.230 176.600 0.094 0.000 0.943 80 K CA -0.222 56.107 56.287 0.070 0.000 0.808 80 K CB 1.086 33.622 32.500 0.059 0.000 1.142 80 K HN 0.525 nan 8.250 nan 0.000 0.426 81 D N 1.542 121.992 120.400 0.084 0.000 3.018 81 D HA -0.278 4.362 4.640 0.001 0.000 0.224 81 D C 0.794 177.171 176.300 0.128 0.000 1.185 81 D CA 1.270 55.330 54.000 0.099 0.000 0.858 81 D CB -1.224 39.635 40.800 0.098 0.000 1.112 81 D HN 0.619 nan 8.370 nan 0.000 0.415 82 A N 0.312 123.200 122.820 0.114 0.000 1.933 82 A HA -0.173 4.147 4.320 0.001 0.000 0.218 82 A C 2.235 179.880 177.584 0.102 0.000 1.175 82 A CA 1.658 53.752 52.037 0.094 0.000 0.628 82 A CB -0.269 18.763 19.000 0.053 0.000 0.814 82 A HN 0.334 nan 8.150 nan 0.000 0.444 83 R N -0.922 119.644 120.500 0.110 0.000 2.189 83 R HA -0.062 4.279 4.340 0.001 0.000 0.223 83 R C 2.053 178.433 176.300 0.133 0.000 1.092 83 R CA 1.284 57.472 56.100 0.147 0.000 0.989 83 R CB -0.086 30.319 30.300 0.176 0.000 0.876 83 R HN 0.748 nan 8.270 nan 0.000 0.457 84 E N 0.379 120.644 120.200 0.110 0.000 2.045 84 E HA -0.109 4.241 4.350 0.001 0.000 0.190 84 E C 1.198 177.841 176.600 0.072 0.000 0.968 84 E CA 0.862 57.309 56.400 0.079 0.000 0.813 84 E CB 0.261 30.005 29.700 0.073 0.000 0.780 84 E HN 0.165 nan 8.360 nan 0.000 0.455 85 D N 0.470 120.950 120.400 0.133 0.000 2.123 85 D HA -0.203 4.438 4.640 0.001 0.000 0.196 85 D C 1.703 178.090 176.300 0.146 0.000 0.992 85 D CA 0.874 54.985 54.000 0.186 0.000 0.833 85 D CB -0.462 40.545 40.800 0.345 0.000 0.954 85 D HN 0.160 nan 8.370 nan 0.000 0.455 86 F N 1.811 121.712 119.950 -0.081 0.000 2.051 86 F HA -0.168 4.359 4.527 0.001 0.000 0.296 86 F C 2.309 177.853 175.800 -0.426 0.000 1.122 86 F CA 1.754 59.497 58.000 -0.428 0.000 1.201 86 F CB -0.501 38.221 39.000 -0.463 0.000 0.978 86 F HN -0.037 nan 8.300 nan 0.000 0.472 87 A N 0.847 123.551 122.820 -0.193 0.000 1.881 87 A HA -0.285 4.035 4.320 0.001 0.000 0.219 87 A C 2.434 179.801 177.584 -0.362 0.000 1.215 87 A CA 2.822 54.706 52.037 -0.254 0.000 0.648 87 A CB -1.818 17.143 19.000 -0.064 0.000 0.832 87 A HN 0.629 nan 8.150 nan 0.000 0.455 88 A N -1.203 121.470 122.820 -0.244 0.000 1.978 88 A HA -0.059 4.261 4.320 0.001 0.000 0.220 88 A C 2.423 179.776 177.584 -0.384 0.000 1.170 88 A CA 2.207 54.105 52.037 -0.233 0.000 0.636 88 A CB -0.752 18.177 19.000 -0.117 0.000 0.810 88 A HN 0.504 nan 8.150 nan 0.000 0.448 89 S N -1.057 114.312 115.700 -0.551 0.000 2.371 89 S HA -0.092 4.378 4.470 0.001 0.000 0.224 89 S C 1.874 175.515 174.600 -1.598 0.000 1.029 89 S CA 1.032 58.694 58.200 -0.896 0.000 0.978 89 S CB -0.420 62.335 63.200 -0.743 0.000 0.833 89 S HN 0.401 nan 8.310 nan 0.000 0.466 90 V N 2.724 121.733 119.914 -1.508 0.000 2.490 90 V HA -0.143 3.977 4.120 0.001 0.000 0.250 90 V C 2.237 177.978 176.094 -0.589 0.000 1.061 90 V CA 1.554 63.172 62.300 -1.137 0.000 1.064 90 V CB -0.478 30.810 31.823 -0.891 0.000 0.670 90 V HN 0.383 nan 8.190 nan 0.000 0.461 91 R N -0.155 120.043 120.500 -0.503 0.000 2.152 91 R HA -0.120 4.220 4.340 0.001 0.000 0.232 91 R C 2.139 178.299 176.300 -0.233 0.000 1.117 91 R CA 1.368 57.294 56.100 -0.289 0.000 0.981 91 R CB -0.255 29.907 30.300 -0.229 0.000 0.870 91 R HN 0.515 nan 8.270 nan 0.000 0.451 92 K N -0.765 119.432 120.400 -0.339 0.000 2.361 92 K HA -0.002 4.318 4.320 0.001 0.000 0.196 92 K C -0.063 176.546 176.600 0.015 0.000 1.039 92 K CA 0.189 56.368 56.287 -0.180 0.000 1.001 92 K CB 0.294 32.681 32.500 -0.188 0.000 0.795 92 K HN 0.044 nan 8.250 nan 0.000 0.495 93 W N 3.258 124.546 121.300 -0.019 0.000 2.416 93 W HA 0.166 4.826 4.660 0.000 0.000 0.318 93 W C -1.850 174.653 176.519 -0.027 0.000 1.150 93 W CA -2.825 54.539 57.345 0.033 0.000 1.392 93 W CB 0.150 29.693 29.460 0.138 0.000 1.311 93 W HN -0.042 nan 8.180 nan 0.000 0.436 94 P HA -0.188 nan 4.420 nan 0.000 0.221 94 P C 1.175 178.446 177.300 -0.048 0.000 1.150 94 P CA 1.765 64.886 63.100 0.035 0.000 0.800 94 P CB 0.255 31.967 31.700 0.020 0.000 0.787 95 E N 0.440 120.573 120.200 -0.112 0.000 2.268 95 E HA -0.036 4.314 4.350 0.001 0.000 0.195 95 E C 0.408 176.806 176.600 -0.336 0.000 0.995 95 E CA 0.622 56.793 56.400 -0.381 0.000 0.836 95 E CB -0.769 28.481 29.700 -0.750 0.000 0.763 95 E HN 0.104 nan 8.360 nan 0.000 0.491 96 V N 2.748 122.599 119.914 -0.106 0.000 2.320 96 V HA 0.021 4.141 4.120 0.001 0.000 0.265 96 V C 1.142 177.243 176.094 0.011 0.000 1.048 96 V CA -0.285 62.015 62.300 0.001 0.000 0.865 96 V CB 0.770 32.696 31.823 0.173 0.000 1.043 96 V HN 0.019 nan 8.190 nan 0.000 0.474 97 L N 3.334 124.576 121.223 0.031 0.000 2.007 97 L HA 0.056 4.396 4.340 0.001 0.000 0.205 97 L C 1.302 178.178 176.870 0.009 0.000 1.073 97 L CA 1.649 56.509 54.840 0.034 0.000 0.744 97 L CB -0.243 41.872 42.059 0.092 0.000 0.898 97 L HN 0.644 nan 8.230 nan 0.000 0.435 98 S N -2.322 113.398 115.700 0.033 0.000 2.578 98 S HA 0.549 5.019 4.470 0.001 0.000 0.301 98 S C -0.984 173.505 174.600 -0.184 0.000 1.091 98 S CA -0.758 57.368 58.200 -0.122 0.000 1.032 98 S CB 2.414 65.640 63.200 0.042 0.000 1.064 98 S HN 0.243 nan 8.310 nan 0.000 0.508 99 C N 3.231 122.238 119.300 -0.489 0.000 2.599 99 C HA 0.733 5.193 4.460 0.001 0.000 0.354 99 C C -2.018 172.722 174.990 -0.417 0.000 1.092 99 C CA -0.728 58.136 59.018 -0.256 0.000 1.280 99 C CB -1.065 26.616 27.740 -0.099 0.000 1.829 99 C HN 0.765 nan 8.230 nan 0.000 0.454 100 F N 4.243 124.332 119.950 0.232 0.000 2.529 100 F HA 0.658 5.185 4.527 0.001 0.000 0.320 100 F C 0.602 176.537 175.800 0.225 0.000 1.118 100 F CA -0.490 57.622 58.000 0.187 0.000 0.915 100 F CB 1.710 40.776 39.000 0.109 0.000 1.161 100 F HN 0.772 nan 8.300 nan 0.000 0.445 101 A N 5.216 128.233 122.820 0.328 0.000 2.376 101 A HA 0.613 4.933 4.320 0.001 0.000 0.298 101 A C -0.426 177.160 177.584 0.002 0.000 1.271 101 A CA -0.257 51.782 52.037 0.004 0.000 0.926 101 A CB -0.338 18.608 19.000 -0.091 0.000 1.141 101 A HN 0.799 nan 8.150 nan 0.000 0.539 102 L N 1.831 123.032 121.223 -0.036 0.000 2.400 102 L HA 0.494 4.835 4.340 0.001 0.000 0.264 102 L C 1.368 178.192 176.870 -0.076 0.000 1.061 102 L CA -0.690 54.130 54.840 -0.034 0.000 0.799 102 L CB 1.744 43.794 42.059 -0.016 0.000 1.240 102 L HN 0.832 nan 8.230 nan 0.000 0.461 103 T N -1.506 113.011 114.554 -0.062 0.000 2.788 103 T HA 0.678 5.028 4.350 0.001 0.000 0.280 103 T C 0.311 174.976 174.700 -0.058 0.000 0.984 103 T CA 0.149 62.212 62.100 -0.062 0.000 0.972 103 T CB 1.558 70.395 68.868 -0.052 0.000 1.039 103 T HN 1.074 nan 8.240 nan 0.000 0.530 104 G N 0.154 108.923 108.800 -0.052 0.000 2.627 104 G HA2 -0.173 3.788 3.960 0.001 0.000 0.214 104 G HA3 -0.173 3.788 3.960 0.001 0.000 0.214 104 G C 0.312 175.186 174.900 -0.043 0.000 1.331 104 G CA 0.182 45.256 45.100 -0.044 0.000 0.891 104 G HN 0.825 nan 8.290 nan 0.000 0.539 105 E N -0.633 119.547 120.200 -0.033 0.000 2.204 105 E HA -0.003 4.347 4.350 0.001 0.000 0.195 105 E C 1.488 178.070 176.600 -0.029 0.000 0.990 105 E CA 1.203 57.586 56.400 -0.028 0.000 0.821 105 E CB 0.002 29.691 29.700 -0.018 0.000 0.750 105 E HN 0.511 nan 8.360 nan 0.000 0.477 106 T N 0.391 114.927 114.554 -0.029 0.000 2.832 106 T HA 0.004 4.355 4.350 0.001 0.000 0.296 106 T C 0.417 175.076 174.700 -0.068 0.000 0.968 106 T CA -0.608 61.479 62.100 -0.023 0.000 1.107 106 T CB 0.906 69.776 68.868 0.003 0.000 0.916 106 T HN -0.032 nan 8.240 nan 0.000 0.517 107 D N 3.133 123.478 120.400 -0.092 0.000 2.162 107 D HA 0.055 4.695 4.640 0.001 0.000 0.205 107 D C -0.286 175.738 176.300 -0.459 0.000 0.964 107 D CA 1.358 55.201 54.000 -0.261 0.000 0.847 107 D CB 0.289 40.951 40.800 -0.229 0.000 0.988 107 D HN 0.553 nan 8.370 nan 0.000 0.480 108 Y N -0.497 119.799 120.300 -0.006 0.000 2.492 108 Y HA 0.449 4.999 4.550 0.001 0.000 0.346 108 Y C -0.652 175.316 175.900 0.114 0.000 0.997 108 Y CA -1.026 57.108 58.100 0.058 0.000 1.025 108 Y CB 2.064 40.536 38.460 0.020 0.000 1.263 108 Y HN -0.257 nan 8.280 nan 0.000 0.454 109 L N 3.849 125.288 121.223 0.360 0.000 2.362 109 L HA 0.743 5.084 4.340 0.001 0.000 0.275 109 L C -1.966 175.125 176.870 0.369 0.000 0.998 109 L CA -0.614 54.414 54.840 0.313 0.000 0.820 109 L CB 1.132 43.341 42.059 0.249 0.000 1.270 109 L HN 0.476 nan 8.230 nan 0.000 0.415 110 L N 4.287 125.725 121.223 0.358 0.000 2.362 110 L HA 0.555 4.895 4.340 0.001 0.000 0.275 110 L C -0.284 176.817 176.870 0.385 0.000 0.998 110 L CA -0.163 54.877 54.840 0.334 0.000 0.820 110 L CB 1.702 43.959 42.059 0.329 0.000 1.270 110 L HN 0.620 nan 8.230 nan 0.000 0.415 111 Q N 1.999 122.010 119.800 0.352 0.000 2.257 111 Q HA 0.842 5.182 4.340 0.001 0.000 0.255 111 Q C -1.137 174.910 176.000 0.080 0.000 0.920 111 Q CA -0.448 55.497 55.803 0.235 0.000 0.927 111 Q CB 1.683 30.654 28.738 0.389 0.000 1.229 111 Q HN 0.837 nan 8.270 nan 0.000 0.433 112 A N 3.545 126.317 122.820 -0.081 0.000 2.566 112 A HA 0.814 5.134 4.320 0.001 0.000 0.292 112 A C -1.840 175.571 177.584 -0.288 0.000 1.112 112 A CA -0.627 51.346 52.037 -0.106 0.000 0.707 112 A CB 1.194 20.166 19.000 -0.047 0.000 1.302 112 A HN 0.719 nan 8.150 nan 0.000 0.409 113 F N -0.328 119.317 119.950 -0.509 0.000 2.551 113 F HA 0.798 5.325 4.527 0.000 0.000 0.316 113 F C -0.750 174.578 175.800 -0.786 0.000 1.089 113 F CA -0.184 57.575 58.000 -0.401 0.000 0.915 113 F CB 2.275 41.113 39.000 -0.271 0.000 1.186 113 F HN 0.510 nan 8.300 nan 0.000 0.456 114 F N -0.716 119.309 119.950 0.126 0.000 2.643 114 F HA 0.307 4.834 4.527 0.001 0.000 0.314 114 F C 1.087 176.939 175.800 0.088 0.000 1.096 114 F CA -0.764 57.295 58.000 0.098 0.000 0.953 114 F CB 1.593 40.678 39.000 0.142 0.000 1.345 114 F HN 0.510 nan 8.300 nan 0.000 0.468 115 T N -2.307 112.401 114.554 0.257 0.000 2.643 115 T HA 0.020 4.371 4.350 0.001 0.000 0.264 115 T C 0.027 174.800 174.700 0.121 0.000 1.045 115 T CA 1.849 64.036 62.100 0.145 0.000 1.155 115 T CB -0.397 68.534 68.868 0.104 0.000 0.863 115 T HN 0.655 nan 8.240 nan 0.000 0.420 119 A N 0.950 123.833 122.820 0.105 0.000 1.929 119 A HA -0.222 4.098 4.320 0.001 0.000 0.221 119 A C 2.002 179.615 177.584 0.048 0.000 1.211 119 A CA 2.239 54.364 52.037 0.146 0.000 0.657 119 A CB -1.188 17.964 19.000 0.254 0.000 0.827 119 A HN 0.356 nan 8.150 nan 0.000 0.462 120 F N 0.548 120.318 119.950 -0.299 0.000 2.134 120 F HA -0.140 4.387 4.527 0.001 0.000 0.299 120 F C 2.771 178.428 175.800 -0.238 0.000 1.097 120 F CA 1.863 59.452 58.000 -0.684 0.000 1.264 120 F CB -0.359 38.352 39.000 -0.480 0.000 1.001 120 F HN 0.241 nan 8.300 nan 0.000 0.479 121 S N -0.923 114.810 115.700 0.055 0.000 2.368 121 S HA -0.259 4.212 4.470 0.001 0.000 0.225 121 S C 2.293 176.851 174.600 -0.069 0.000 1.030 121 S CA 1.396 59.609 58.200 0.022 0.000 0.999 121 S CB -0.758 62.485 63.200 0.072 0.000 0.844 121 S HN 0.588 nan 8.310 nan 0.000 0.459 122 H N -0.667 118.354 119.070 -0.082 0.000 2.353 122 H HA -0.096 4.460 4.556 0.001 0.000 0.300 122 H C 2.018 177.271 175.328 -0.125 0.000 1.090 122 H CA 1.852 57.857 56.048 -0.071 0.000 1.327 122 H CB -0.522 29.234 29.762 -0.009 0.000 1.383 122 H HN 0.573 nan 8.280 nan 0.000 0.508 123 F N 0.975 120.830 119.950 -0.158 0.000 2.102 123 F HA -0.210 4.317 4.527 0.001 0.000 0.298 123 F C 2.376 177.936 175.800 -0.399 0.000 1.105 123 F CA 1.371 59.212 58.000 -0.265 0.000 1.239 123 F CB -0.667 38.175 39.000 -0.264 0.000 0.991 123 F HN -0.109 nan 8.300 nan 0.000 0.474 124 V N 0.765 120.370 119.914 -0.515 0.000 2.261 124 V HA -0.299 3.822 4.120 0.001 0.000 0.246 124 V C 2.430 178.295 176.094 -0.381 0.000 1.047 124 V CA 2.199 64.189 62.300 -0.517 0.000 1.015 124 V CB -0.830 30.712 31.823 -0.468 0.000 0.642 124 V HN 0.364 nan 8.190 nan 0.000 0.446 125 L N -0.141 120.911 121.223 -0.285 0.000 2.056 125 L HA -0.116 4.224 4.340 0.001 0.000 0.207 125 L C 1.896 178.620 176.870 -0.243 0.000 1.078 125 L CA 1.485 56.195 54.840 -0.217 0.000 0.749 125 L CB -0.487 41.465 42.059 -0.179 0.000 0.901 125 L HN 0.318 nan 8.230 nan 0.000 0.433 126 D N -2.166 118.053 120.400 -0.302 0.000 2.360 126 D HA 0.020 4.661 4.640 0.001 0.000 0.210 126 D C 1.523 177.657 176.300 -0.277 0.000 1.047 126 D CA 0.550 54.394 54.000 -0.259 0.000 0.854 126 D CB 0.670 41.309 40.800 -0.268 0.000 0.936 126 D HN 0.200 nan 8.370 nan 0.000 0.514 127 T N -0.415 113.856 114.554 -0.473 0.000 3.388 127 T HA 0.058 4.408 4.350 0.001 0.000 0.254 127 T C 1.443 175.767 174.700 -0.627 0.000 1.002 127 T CA -0.306 61.420 62.100 -0.623 0.000 1.164 127 T CB -0.019 68.193 68.868 -1.092 0.000 1.184 127 T HN -0.074 nan 8.240 nan 0.000 0.399 128 L N 1.816 122.485 121.223 -0.924 0.000 1.970 128 L HA 0.144 4.484 4.340 0.001 0.000 0.212 128 L C 2.073 178.863 176.870 -0.134 0.000 1.071 128 L CA 1.872 56.386 54.840 -0.542 0.000 0.751 128 L CB -0.764 41.001 42.059 -0.491 0.000 0.889 128 L HN 0.250 nan 8.230 nan 0.000 0.432 129 L N -0.727 120.400 121.223 -0.159 0.000 2.291 129 L HA -0.109 4.231 4.340 0.001 0.000 0.214 129 L C 2.612 179.481 176.870 -0.002 0.000 1.120 129 L CA 1.063 55.874 54.840 -0.048 0.000 0.799 129 L CB -0.556 41.462 42.059 -0.068 0.000 0.925 129 L HN 0.530 nan 8.230 nan 0.000 0.446 130 S N -1.652 114.028 115.700 -0.034 0.000 2.402 130 S HA -0.186 4.284 4.470 0.001 0.000 0.229 130 S C 1.204 175.866 174.600 0.103 0.000 1.021 130 S CA 0.150 58.355 58.200 0.009 0.000 0.974 130 S CB -0.529 62.650 63.200 -0.035 0.000 0.800 130 S HN 0.424 nan 8.310 nan 0.000 0.484 131 H N 3.242 122.354 119.070 0.071 0.000 3.001 131 H HA -0.038 4.519 4.556 0.001 0.000 0.334 131 H C 1.881 177.279 175.328 0.117 0.000 1.034 131 H CA 1.267 57.412 56.048 0.162 0.000 1.420 131 H CB 0.426 30.340 29.762 0.253 0.000 1.405 131 H HN 0.621 nan 8.280 nan 0.000 0.593 132 H N 3.099 122.096 119.070 -0.122 0.000 2.389 132 H HA -0.071 4.486 4.556 0.001 0.000 0.299 132 H C 1.750 177.163 175.328 0.142 0.000 1.081 132 H CA 1.145 57.188 56.048 -0.008 0.000 1.345 132 H CB -0.647 29.058 29.762 -0.095 0.000 1.393 132 H HN 0.652 nan 8.280 nan 0.000 0.520 133 G N 1.414 110.101 108.800 -0.189 0.000 2.511 133 G HA2 0.023 3.984 3.960 0.001 0.000 0.217 133 G HA3 0.023 3.984 3.960 0.001 0.000 0.217 133 G C 0.492 175.406 174.900 0.024 0.000 1.133 133 G CA 0.328 45.405 45.100 -0.039 0.000 0.792 133 G HN 0.263 nan 8.290 nan 0.000 0.539 134 V N 1.542 121.527 119.914 0.119 0.000 2.415 134 V HA 0.074 4.194 4.120 0.001 0.000 0.267 134 V C 1.296 177.407 176.094 0.028 0.000 1.042 134 V CA 0.162 62.481 62.300 0.031 0.000 1.000 134 V CB 1.086 32.977 31.823 0.113 0.000 1.015 134 V HN 0.485 nan 8.190 nan 0.000 0.478 135 Q N 3.556 123.353 119.800 -0.005 0.000 2.163 135 Q HA 0.029 4.370 4.340 0.001 0.000 0.198 135 Q C 0.357 176.365 176.000 0.012 0.000 0.954 135 Q CA 1.218 57.026 55.803 0.008 0.000 0.851 135 Q CB 0.536 29.274 28.738 -0.000 0.000 0.928 135 Q HN 0.900 nan 8.270 nan 0.000 0.459 136 D N -1.496 118.910 120.400 0.011 0.000 2.706 136 D HA 0.534 5.174 4.640 0.001 0.000 0.225 136 D C -1.975 174.345 176.300 0.034 0.000 1.241 136 D CA -0.364 53.649 54.000 0.021 0.000 0.784 136 D CB 1.914 42.726 40.800 0.020 0.000 1.521 136 D HN 0.272 nan 8.370 nan 0.000 0.461 137 A N 2.608 125.456 122.820 0.048 0.000 2.380 137 A HA 0.802 5.123 4.320 0.001 0.000 0.315 137 A C -1.257 176.376 177.584 0.083 0.000 1.101 137 A CA -0.579 51.504 52.037 0.076 0.000 0.771 137 A CB 1.952 21.004 19.000 0.086 0.000 1.287 137 A HN 0.470 nan 8.150 nan 0.000 0.436 138 Q N 1.069 120.928 119.800 0.099 0.000 2.406 138 Q HA 0.472 4.813 4.340 0.001 0.000 0.244 138 Q C -1.478 174.567 176.000 0.076 0.000 0.884 138 Q CA -0.264 55.589 55.803 0.083 0.000 0.813 138 Q CB 1.398 30.172 28.738 0.059 0.000 1.368 138 Q HN 0.911 nan 8.270 nan 0.000 0.439 139 S N 1.534 117.269 115.700 0.058 0.000 2.482 139 S HA 0.765 5.235 4.470 0.001 0.000 0.303 139 S C -0.541 173.894 174.600 -0.275 0.000 1.091 139 S CA -0.680 57.470 58.200 -0.083 0.000 1.057 139 S CB 2.033 65.215 63.200 -0.029 0.000 1.031 139 S HN 0.447 nan 8.310 nan 0.000 0.485 140 S N 1.528 117.025 115.700 -0.339 0.000 2.607 140 S HA 0.846 5.316 4.470 0.001 0.000 0.303 140 S C -1.292 172.968 174.600 -0.566 0.000 1.086 140 S CA -0.739 57.292 58.200 -0.282 0.000 0.995 140 S CB 0.375 63.557 63.200 -0.030 0.000 1.084 140 S HN 0.572 nan 8.310 nan 0.000 0.507 141 F N 1.036 120.946 119.950 -0.067 0.000 2.556 141 F HA 0.563 5.091 4.527 0.000 0.000 0.327 141 F C -0.155 175.609 175.800 -0.060 0.000 1.059 141 F CA -1.056 56.866 58.000 -0.130 0.000 0.953 141 F CB 1.639 40.516 39.000 -0.206 0.000 1.227 141 F HN 0.235 nan 8.300 nan 0.000 0.478 142 V N 3.645 123.610 119.914 0.084 0.000 2.368 142 V HA 0.116 4.236 4.120 0.001 0.000 0.266 142 V C 0.836 176.958 176.094 0.046 0.000 1.045 142 V CA -0.079 62.254 62.300 0.054 0.000 0.899 142 V CB 0.605 32.411 31.823 -0.029 0.000 1.006 142 V HN 0.741 nan 8.190 nan 0.000 0.470 143 L N 3.282 124.539 121.223 0.057 0.000 2.131 143 L HA 0.189 4.529 4.340 0.001 0.000 0.206 143 L C 1.091 177.979 176.870 0.030 0.000 1.087 143 L CA 1.091 55.952 54.840 0.035 0.000 0.767 143 L CB 0.040 42.120 42.059 0.035 0.000 0.917 143 L HN 0.550 nan 8.230 nan 0.000 0.441 144 K N 0.261 120.687 120.400 0.043 0.000 2.571 144 K HA 0.109 4.429 4.320 0.001 0.000 0.252 144 K C -1.097 175.539 176.600 0.060 0.000 0.956 144 K CA -0.432 55.881 56.287 0.043 0.000 0.822 144 K CB 1.741 34.262 32.500 0.036 0.000 1.286 144 K HN -0.155 nan 8.250 nan 0.000 0.439 145 E N 5.341 125.578 120.200 0.062 0.000 1.893 145 E HA 0.069 4.419 4.350 0.001 0.000 0.269 145 E C 0.566 177.215 176.600 0.081 0.000 1.129 145 E CA -0.217 56.234 56.400 0.085 0.000 0.904 145 E CB 0.357 30.107 29.700 0.083 0.000 1.077 145 E HN 0.521 nan 8.360 nan 0.000 0.407 146 I N 4.134 124.751 120.570 0.079 0.000 2.208 146 I HA -0.161 4.010 4.170 0.001 0.000 0.245 146 I C 0.891 177.052 176.117 0.073 0.000 1.097 146 I CA 1.602 62.941 61.300 0.065 0.000 1.363 146 I CB -0.152 37.880 38.000 0.054 0.000 1.051 146 I HN 0.438 nan 8.210 nan 0.000 0.413 147 K N -0.770 119.690 120.400 0.099 0.000 2.562 147 K HA 0.254 4.574 4.320 0.001 0.000 0.267 147 K C -1.388 175.319 176.600 0.179 0.000 0.938 147 K CA -0.650 55.701 56.287 0.106 0.000 0.840 147 K CB 1.164 33.702 32.500 0.063 0.000 1.390 147 K HN 0.038 nan 8.250 nan 0.000 0.428 148 H N 1.762 120.867 119.070 0.058 0.000 3.235 148 H HA 0.254 4.810 4.556 0.001 0.000 0.324 148 H C -2.186 173.174 175.328 0.054 0.000 1.059 148 H CA -0.076 56.014 56.048 0.070 0.000 1.497 148 H CB 1.907 31.725 29.762 0.093 0.000 1.986 148 H HN 0.737 nan 8.280 nan 0.000 0.444 149 T N 2.169 116.559 114.554 -0.273 0.000 2.909 149 T HA 0.197 4.547 4.350 0.001 0.000 0.299 149 T C 1.111 175.661 174.700 -0.249 0.000 1.073 149 T CA 0.177 62.181 62.100 -0.160 0.000 0.999 149 T CB 1.447 70.284 68.868 -0.050 0.000 1.098 149 T HN 0.674 nan 8.240 nan 0.000 0.477 150 T N 0.560 115.039 114.554 -0.125 0.000 3.081 150 T HA 0.195 4.545 4.350 0.001 0.000 0.255 150 T C 0.608 175.277 174.700 -0.051 0.000 1.113 150 T CA 0.032 62.083 62.100 -0.082 0.000 1.082 150 T CB -0.192 68.665 68.868 -0.019 0.000 0.939 150 T HN 0.467 nan 8.240 nan 0.000 0.506 151 S N 2.279 117.954 115.700 -0.042 0.000 2.465 151 S HA 0.429 4.899 4.470 0.001 0.000 0.280 151 S C 0.071 174.659 174.600 -0.020 0.000 1.232 151 S CA -0.664 57.524 58.200 -0.021 0.000 1.066 151 S CB 0.362 63.556 63.200 -0.009 0.000 0.929 151 S HN 0.422 nan 8.310 nan 0.000 0.494 152 L N 5.149 126.366 121.223 -0.009 0.000 2.397 152 L HA 0.325 4.666 4.340 0.001 0.000 0.271 152 L C -1.719 175.167 176.870 0.027 0.000 1.148 152 L CA -1.962 52.879 54.840 0.002 0.000 0.825 152 L CB 0.262 42.329 42.059 0.014 0.000 1.117 152 L HN 0.379 nan 8.230 nan 0.000 0.456 153 P HA 0.085 nan 4.420 nan 0.000 0.271 153 P C -0.079 177.331 177.300 0.183 0.000 1.220 153 P CA -0.029 63.112 63.100 0.069 0.000 0.768 153 P CB 1.126 32.848 31.700 0.036 0.000 0.848 154 L N 2.319 123.631 121.223 0.149 0.000 2.920 154 L HA 0.188 4.528 4.340 0.001 0.000 0.257 154 L C 1.761 178.607 176.870 -0.041 0.000 1.150 154 L CA 0.167 55.053 54.840 0.077 0.000 0.959 154 L CB -0.320 41.735 42.059 -0.007 0.000 1.321 154 L HN 0.251 nan 8.230 nan 0.000 0.555 155 N N 0.299 119.037 118.700 0.063 0.000 2.348 155 N HA -0.210 4.530 4.740 0.001 0.000 0.185 155 N C 1.655 177.173 175.510 0.013 0.000 1.019 155 N CA 0.981 54.043 53.050 0.019 0.000 0.880 155 N CB -0.105 38.406 38.487 0.040 0.000 0.965 155 N HN 0.498 nan 8.380 nan 0.000 0.437 156 H N 0.438 119.503 119.070 -0.008 0.000 2.543 156 H HA -0.036 4.520 4.556 0.000 0.000 0.286 156 H C 1.383 176.707 175.328 -0.006 0.000 1.037 156 H CA 0.687 56.731 56.048 -0.008 0.000 1.250 156 H CB -0.312 29.444 29.762 -0.010 0.000 1.373 156 H HN 0.335 nan 8.280 nan 0.000 0.580 157 L N 1.035 121.977 121.223 -0.468 0.000 2.592 157 L HA 0.151 4.491 4.340 0.001 0.000 0.227 157 L C 0.845 177.630 176.870 -0.142 0.000 1.127 157 L CA -0.281 54.368 54.840 -0.318 0.000 0.884 157 L CB -0.044 41.797 42.059 -0.364 0.000 1.065 157 L HN 0.137 nan 8.230 nan 0.000 0.457 158 L N 0.000 121.165 121.223 -0.097 0.000 2.949 158 L HA 0.000 4.340 4.340 0.001 0.000 0.249 158 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 158 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502