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 1ihb_1_B DATA FIRST_RESID 7 DATA SEQUENCE NELASAAARG DLEQLTSLLQ NNVNVNAQNG FGRTALQVMK LGNPEIARRL DATA SEQUENCE LLRGANPDLK DRTGFAVIHD AARAGFLDTL QTLLEFQADV NIEDNEGNLP DATA SEQUENCE LHLAAKEGHL RVVEFLVKHT ASNVGHRNHK GDTACDLARL YGRNEVVSLM DATA SEQUENCE QANGAG 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.511 175.510 0.001 0.000 1.280 7 N CA 0.000 53.052 53.050 0.003 0.000 0.885 7 N CB 0.000 38.488 38.487 0.002 0.000 1.341 8 E N 1.225 121.423 120.200 -0.004 0.000 2.038 8 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 8 E C 1.718 178.313 176.600 -0.009 0.000 1.000 8 E CA 1.112 57.508 56.400 -0.006 0.000 0.803 8 E CB 0.004 29.699 29.700 -0.008 0.000 0.750 8 E HN 0.125 nan 8.360 nan 0.000 0.448 9 L N 0.889 122.106 121.223 -0.011 0.000 2.056 9 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 9 L C 2.257 179.118 176.870 -0.016 0.000 1.078 9 L CA 1.862 56.692 54.840 -0.016 0.000 0.749 9 L CB -0.556 41.492 42.059 -0.019 0.000 0.901 9 L HN 0.019 nan 8.230 nan 0.000 0.433 10 A N -0.840 121.975 122.820 -0.008 0.000 1.877 10 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 10 A C 2.472 180.053 177.584 -0.005 0.000 1.186 10 A CA 2.175 54.210 52.037 -0.004 0.000 0.620 10 A CB -1.184 17.823 19.000 0.011 0.000 0.822 10 A HN 0.631 nan 8.150 nan 0.000 0.443 11 S N 0.247 115.947 115.700 -0.000 0.000 2.382 11 S HA 0.037 4.507 4.470 -0.000 0.000 0.228 11 S C 2.095 176.687 174.600 -0.012 0.000 1.027 11 S CA 1.325 59.524 58.200 -0.002 0.000 0.991 11 S CB -0.717 62.485 63.200 0.004 0.000 0.823 11 S HN 0.905 nan 8.310 nan 0.000 0.469 12 A N 2.327 125.138 122.820 -0.015 0.000 1.877 12 A HA 0.230 4.550 4.320 -0.000 0.000 0.216 12 A C 2.564 180.131 177.584 -0.028 0.000 1.186 12 A CA 1.918 53.943 52.037 -0.020 0.000 0.620 12 A CB -1.523 17.465 19.000 -0.021 0.000 0.822 12 A HN 0.863 nan 8.150 nan 0.000 0.443 13 A N -0.244 122.557 122.820 -0.032 0.000 1.898 13 A HA 0.194 4.514 4.320 -0.000 0.000 0.216 13 A C 2.519 180.074 177.584 -0.048 0.000 1.181 13 A CA 2.039 54.050 52.037 -0.044 0.000 0.620 13 A CB -1.058 17.915 19.000 -0.046 0.000 0.819 13 A HN 1.090 nan 8.150 nan 0.000 0.442 14 A N 0.663 123.461 122.820 -0.038 0.000 1.940 14 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 14 A C 2.140 179.700 177.584 -0.041 0.000 1.176 14 A CA 1.732 53.746 52.037 -0.039 0.000 0.631 14 A CB -0.437 18.549 19.000 -0.024 0.000 0.814 14 A HN 0.705 nan 8.150 nan 0.000 0.446 15 R N -1.405 119.076 120.500 -0.032 0.000 2.359 15 R HA 0.365 4.705 4.340 -0.000 0.000 0.231 15 R C 0.948 177.228 176.300 -0.032 0.000 0.913 15 R CA 0.669 56.751 56.100 -0.029 0.000 1.075 15 R CB -0.548 29.740 30.300 -0.019 0.000 1.087 15 R HN 0.785 nan 8.270 nan 0.000 0.515 16 G N 1.585 110.361 108.800 -0.041 0.000 2.160 16 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.251 16 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.251 16 G C -0.479 174.403 174.900 -0.031 0.000 1.008 16 G CA 0.370 45.445 45.100 -0.041 0.000 0.724 16 G HN 0.510 nan 8.290 nan 0.000 0.514 17 D N 0.350 120.733 120.400 -0.028 0.000 2.508 17 D HA 0.296 4.936 4.640 -0.000 0.000 0.224 17 D C 1.750 178.035 176.300 -0.024 0.000 1.171 17 D CA -0.533 53.453 54.000 -0.022 0.000 1.006 17 D CB 0.179 40.968 40.800 -0.018 0.000 1.073 17 D HN 0.171 nan 8.370 nan 0.000 0.513 18 L N 3.402 124.610 121.223 -0.025 0.000 2.042 18 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 18 L C 1.977 178.834 176.870 -0.022 0.000 1.076 18 L CA 1.945 56.769 54.840 -0.026 0.000 0.749 18 L CB -0.364 41.680 42.059 -0.024 0.000 0.893 18 L HN 0.427 nan 8.230 nan 0.000 0.432 19 E N -1.060 119.129 120.200 -0.017 0.000 2.031 19 E HA -0.333 4.017 4.350 -0.000 0.000 0.193 19 E C 2.197 178.788 176.600 -0.015 0.000 0.994 19 E CA 1.436 57.828 56.400 -0.015 0.000 0.800 19 E CB -0.219 29.474 29.700 -0.012 0.000 0.752 19 E HN 0.641 nan 8.360 nan 0.000 0.447 20 Q N 0.619 120.410 119.800 -0.015 0.000 2.084 20 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 20 Q C 2.219 178.208 176.000 -0.018 0.000 0.978 20 Q CA 1.696 57.490 55.803 -0.015 0.000 0.844 20 Q CB -0.414 28.316 28.738 -0.014 0.000 0.898 20 Q HN 0.443 nan 8.270 nan 0.000 0.426 21 L N -0.136 121.074 121.223 -0.022 0.000 2.012 21 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 21 L C 2.051 178.905 176.870 -0.027 0.000 1.073 21 L CA 2.399 57.222 54.840 -0.027 0.000 0.748 21 L CB -0.732 41.307 42.059 -0.034 0.000 0.891 21 L HN 0.312 nan 8.230 nan 0.000 0.431 22 T N -1.362 113.177 114.554 -0.025 0.000 2.867 22 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 22 T C 1.993 176.682 174.700 -0.018 0.000 1.057 22 T CA 1.380 63.466 62.100 -0.023 0.000 1.136 22 T CB -0.232 68.624 68.868 -0.020 0.000 0.874 22 T HN 0.366 nan 8.240 nan 0.000 0.466 23 S N 1.210 116.901 115.700 -0.016 0.000 2.368 23 S HA 0.002 4.472 4.470 -0.000 0.000 0.224 23 S C 1.938 176.530 174.600 -0.014 0.000 1.029 23 S CA 0.574 58.766 58.200 -0.013 0.000 0.988 23 S CB -0.364 62.829 63.200 -0.011 0.000 0.838 23 S HN 0.165 nan 8.310 nan 0.000 0.462 24 L N 1.773 122.987 121.223 -0.016 0.000 2.012 24 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 24 L C 2.166 179.025 176.870 -0.018 0.000 1.073 24 L CA 1.538 56.369 54.840 -0.016 0.000 0.748 24 L CB -1.467 40.581 42.059 -0.018 0.000 0.891 24 L HN 0.319 nan 8.230 nan 0.000 0.431 25 L N -1.184 120.026 121.223 -0.022 0.000 2.079 25 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 25 L C 2.540 179.399 176.870 -0.019 0.000 1.081 25 L CA 1.142 55.967 54.840 -0.025 0.000 0.752 25 L CB -0.552 41.487 42.059 -0.033 0.000 0.896 25 L HN 0.407 nan 8.230 nan 0.000 0.433 26 Q N -0.228 119.563 119.800 -0.015 0.000 2.291 26 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 26 Q C 1.013 177.007 176.000 -0.009 0.000 0.976 26 Q CA 0.786 56.583 55.803 -0.011 0.000 0.875 26 Q CB -0.055 28.678 28.738 -0.009 0.000 0.927 26 Q HN 0.524 nan 8.270 nan 0.000 0.450 27 N N 0.758 119.452 118.700 -0.010 0.000 2.276 27 N HA 0.047 4.787 4.740 -0.000 0.000 0.212 27 N C -0.789 174.716 175.510 -0.009 0.000 1.127 27 N CA 0.108 53.153 53.050 -0.009 0.000 0.834 27 N CB 0.272 38.753 38.487 -0.009 0.000 1.014 27 N HN 0.259 nan 8.380 nan 0.000 0.491 28 N N -0.399 118.295 118.700 -0.011 0.000 2.735 28 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 28 N C -0.284 175.219 175.510 -0.012 0.000 1.083 28 N CA 0.043 53.087 53.050 -0.011 0.000 0.703 28 N CB -1.132 37.350 38.487 -0.008 0.000 1.005 28 N HN 0.010 nan 8.380 nan 0.000 0.550 29 V N 0.802 120.707 119.914 -0.014 0.000 2.999 29 V HA 0.017 4.137 4.120 -0.000 0.000 0.307 29 V C 0.828 176.912 176.094 -0.016 0.000 1.084 29 V CA -0.179 62.113 62.300 -0.014 0.000 1.155 29 V CB 1.041 32.855 31.823 -0.016 0.000 0.975 29 V HN 0.375 nan 8.190 nan 0.000 0.490 30 N N 4.729 123.421 118.700 -0.014 0.000 2.406 30 N HA 0.039 4.779 4.740 -0.000 0.000 0.269 30 N C 0.731 176.230 175.510 -0.017 0.000 1.210 30 N CA 0.420 53.462 53.050 -0.014 0.000 0.966 30 N CB 0.837 39.317 38.487 -0.011 0.000 1.293 30 N HN 0.485 nan 8.380 nan 0.000 0.491 31 V N 2.889 122.790 119.914 -0.022 0.000 2.469 31 V HA -0.165 3.955 4.120 -0.000 0.000 0.251 31 V C 1.384 177.463 176.094 -0.026 0.000 1.064 31 V CA 1.336 63.618 62.300 -0.030 0.000 1.066 31 V CB -0.413 31.385 31.823 -0.041 0.000 0.667 31 V HN 0.698 nan 8.190 nan 0.000 0.461 32 N N 0.346 119.035 118.700 -0.018 0.000 2.279 32 N HA 0.292 5.032 4.740 -0.000 0.000 0.226 32 N C 0.409 175.915 175.510 -0.007 0.000 1.126 32 N CA 0.293 53.336 53.050 -0.012 0.000 0.846 32 N CB 0.558 39.039 38.487 -0.009 0.000 1.050 32 N HN 0.464 nan 8.380 nan 0.000 0.502 33 A N 0.829 123.644 122.820 -0.008 0.000 2.462 33 A HA 0.140 4.460 4.320 -0.000 0.000 0.243 33 A C 0.360 177.945 177.584 0.001 0.000 1.076 33 A CA 0.103 52.138 52.037 -0.004 0.000 0.773 33 A CB 0.465 19.461 19.000 -0.007 0.000 1.010 33 A HN 0.249 nan 8.150 nan 0.000 0.493 34 Q N 1.506 121.309 119.800 0.004 0.000 2.271 34 Q HA 0.240 4.580 4.340 -0.000 0.000 0.258 34 Q C -0.065 175.941 176.000 0.010 0.000 0.936 34 Q CA -0.976 54.835 55.803 0.013 0.000 0.909 34 Q CB 1.440 30.187 28.738 0.015 0.000 1.253 34 Q HN 0.916 nan 8.270 nan 0.000 0.440 35 N N 0.809 119.524 118.700 0.025 0.000 2.328 35 N HA 0.032 4.772 4.740 -0.000 0.000 0.277 35 N C 1.066 176.564 175.510 -0.019 0.000 1.286 35 N CA 0.181 53.241 53.050 0.017 0.000 0.949 35 N CB -0.114 38.406 38.487 0.054 0.000 1.136 35 N HN 0.599 nan 8.380 nan 0.000 0.550 36 G N -1.627 107.117 108.800 -0.094 0.000 2.501 36 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.220 36 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.220 36 G C 0.421 175.102 174.900 -0.365 0.000 1.114 36 G CA 0.361 45.309 45.100 -0.253 0.000 0.757 36 G HN 0.475 nan 8.290 nan 0.000 0.559 37 F N 0.153 120.102 119.950 -0.000 0.000 2.664 37 F HA 0.368 4.895 4.527 -0.000 0.000 0.303 37 F C 1.829 177.631 175.800 0.003 0.000 1.092 37 F CA -0.238 57.763 58.000 0.002 0.000 1.305 37 F CB 0.495 39.497 39.000 0.003 0.000 1.054 37 F HN 0.184 nan 8.300 nan 0.000 0.565 38 G N 1.261 110.127 108.800 0.110 0.000 2.147 38 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 38 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 38 G C 0.270 175.216 174.900 0.077 0.000 1.005 38 G CA -0.348 44.796 45.100 0.073 0.000 0.713 38 G HN 0.363 nan 8.290 nan 0.000 0.515 39 R N 0.391 120.948 120.500 0.094 0.000 2.532 39 R HA 0.629 4.969 4.340 -0.000 0.000 0.295 39 R C 0.780 177.106 176.300 0.044 0.000 0.968 39 R CA -0.085 56.057 56.100 0.069 0.000 0.916 39 R CB 1.248 31.595 30.300 0.078 0.000 1.124 39 R HN 0.340 nan 8.270 nan 0.000 0.463 40 T N -1.497 113.073 114.554 0.026 0.000 2.824 40 T HA 0.310 4.660 4.350 -0.000 0.000 0.277 40 T C 1.390 176.090 174.700 0.001 0.000 0.975 40 T CA -0.296 61.810 62.100 0.010 0.000 0.966 40 T CB 1.379 70.248 68.868 0.001 0.000 1.054 40 T HN 0.591 nan 8.240 nan 0.000 0.533 41 A N 0.110 122.923 122.820 -0.011 0.000 1.930 41 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 41 A C 2.158 179.722 177.584 -0.034 0.000 1.175 41 A CA 1.277 53.301 52.037 -0.022 0.000 0.627 41 A CB -1.040 17.942 19.000 -0.029 0.000 0.815 41 A HN 0.760 nan 8.150 nan 0.000 0.443 42 L N -0.135 121.065 121.223 -0.037 0.000 2.093 42 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 42 L C 2.492 179.339 176.870 -0.038 0.000 1.085 42 L CA 2.080 56.891 54.840 -0.047 0.000 0.755 42 L CB -0.539 41.491 42.059 -0.048 0.000 0.904 42 L HN 0.495 nan 8.230 nan 0.000 0.435 43 Q N -1.130 118.659 119.800 -0.019 0.000 2.079 43 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 43 Q C 2.093 178.081 176.000 -0.021 0.000 0.974 43 Q CA 1.915 57.713 55.803 -0.008 0.000 0.840 43 Q CB -0.256 28.491 28.738 0.015 0.000 0.898 43 Q HN 0.623 nan 8.270 nan 0.000 0.430 44 V N -1.943 117.958 119.914 -0.021 0.000 3.129 44 V HA 0.056 4.176 4.120 -0.000 0.000 0.259 44 V C 1.149 177.211 176.094 -0.053 0.000 1.116 44 V CA 0.025 62.307 62.300 -0.030 0.000 1.127 44 V CB -0.703 31.113 31.823 -0.011 0.000 0.742 44 V HN 0.283 nan 8.190 nan 0.000 0.474 45 M N 2.368 121.931 119.600 -0.062 0.000 2.255 45 M HA 0.048 4.528 4.480 -0.000 0.000 0.356 45 M C 0.317 176.544 176.300 -0.122 0.000 1.338 45 M CA 0.516 55.764 55.300 -0.086 0.000 0.962 45 M CB 0.185 32.729 32.600 -0.092 0.000 1.877 45 M HN 0.426 nan 8.290 nan 0.000 0.463 46 K N 5.817 126.141 120.400 -0.127 0.000 2.339 46 K HA 0.280 4.600 4.320 -0.000 0.000 0.286 46 K C -0.907 175.528 176.600 -0.275 0.000 1.050 46 K CA -0.440 55.747 56.287 -0.167 0.000 0.956 46 K CB 0.464 32.893 32.500 -0.118 0.000 0.990 46 K HN 0.773 nan 8.250 nan 0.000 0.475 47 L N 3.097 124.044 121.223 -0.460 0.000 2.483 47 L HA 0.081 4.421 4.340 -0.000 0.000 0.276 47 L C 1.339 177.667 176.870 -0.903 0.000 1.213 47 L CA 1.064 55.368 54.840 -0.893 0.000 0.843 47 L CB 0.527 41.668 42.059 -1.530 0.000 1.107 47 L HN 1.132 nan 8.230 nan 0.000 0.487 48 G N 1.410 109.796 108.800 -0.691 0.000 2.144 48 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 48 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 48 G C 0.159 175.025 174.900 -0.057 0.000 0.988 48 G CA -0.435 44.617 45.100 -0.080 0.000 0.659 48 G HN 0.652 nan 8.290 nan 0.000 0.522 49 N N 0.951 119.576 118.700 -0.124 0.000 2.757 49 N HA 0.243 4.983 4.740 -0.000 0.000 0.296 49 N C -1.542 173.925 175.510 -0.071 0.000 1.874 49 N CA -0.702 52.300 53.050 -0.079 0.000 0.885 49 N CB 1.756 40.189 38.487 -0.090 0.000 1.242 49 N HN 0.211 nan 8.380 nan 0.000 0.488 50 P HA -0.157 nan 4.420 nan 0.000 0.217 50 P C 1.061 178.342 177.300 -0.031 0.000 1.148 50 P CA 1.173 64.252 63.100 -0.035 0.000 0.828 50 P CB 0.689 32.380 31.700 -0.016 0.000 0.783 51 E N -0.112 120.071 120.200 -0.028 0.000 2.110 51 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 51 E C 2.260 178.833 176.600 -0.045 0.000 0.988 51 E CA 0.728 57.113 56.400 -0.026 0.000 0.804 51 E CB -0.604 29.084 29.700 -0.020 0.000 0.745 51 E HN 0.371 nan 8.360 nan 0.000 0.458 52 I N 0.773 121.310 120.570 -0.055 0.000 2.226 52 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 52 I C 2.457 178.521 176.117 -0.088 0.000 1.100 52 I CA 1.026 62.285 61.300 -0.068 0.000 1.374 52 I CB -0.309 37.650 38.000 -0.068 0.000 1.057 52 I HN 0.003 nan 8.210 nan 0.000 0.413 53 A N 0.732 123.500 122.820 -0.087 0.000 1.877 53 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 53 A C 2.466 179.963 177.584 -0.145 0.000 1.186 53 A CA 1.738 53.714 52.037 -0.101 0.000 0.620 53 A CB -0.670 18.286 19.000 -0.074 0.000 0.822 53 A HN 0.334 nan 8.150 nan 0.000 0.443 54 R N -0.385 120.052 120.500 -0.105 0.000 2.073 54 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 54 R C 2.364 178.513 176.300 -0.251 0.000 1.134 54 R CA 1.666 57.689 56.100 -0.128 0.000 0.952 54 R CB -0.250 30.066 30.300 0.027 0.000 0.850 54 R HN 0.539 nan 8.270 nan 0.000 0.433 55 R N 0.107 120.517 120.500 -0.151 0.000 2.115 55 R HA -0.041 4.299 4.340 -0.000 0.000 0.230 55 R C 2.432 178.620 176.300 -0.185 0.000 1.111 55 R CA 1.062 57.078 56.100 -0.140 0.000 0.976 55 R CB -0.234 30.020 30.300 -0.077 0.000 0.870 55 R HN 0.257 nan 8.270 nan 0.000 0.445 56 L N 0.548 121.658 121.223 -0.188 0.000 2.017 56 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 56 L C 2.340 179.057 176.870 -0.254 0.000 1.073 56 L CA 1.280 56.016 54.840 -0.174 0.000 0.745 56 L CB -0.398 41.580 42.059 -0.136 0.000 0.894 56 L HN 0.186 nan 8.230 nan 0.000 0.432 57 L N -0.748 120.227 121.223 -0.414 0.000 2.017 57 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 57 L C 2.575 178.980 176.870 -0.774 0.000 1.073 57 L CA 0.825 55.283 54.840 -0.636 0.000 0.745 57 L CB -0.548 40.925 42.059 -0.976 0.000 0.894 57 L HN 0.261 nan 8.230 nan 0.000 0.432 58 L N -0.168 120.524 121.223 -0.885 0.000 2.079 58 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 58 L C 2.395 179.186 176.870 -0.132 0.000 1.081 58 L CA 1.794 56.408 54.840 -0.377 0.000 0.752 58 L CB -0.523 41.448 42.059 -0.146 0.000 0.896 58 L HN 0.123 nan 8.230 nan 0.000 0.433 59 R N -0.119 120.288 120.500 -0.155 0.000 2.320 59 R HA 0.274 4.614 4.340 -0.000 0.000 0.211 59 R C 1.087 177.348 176.300 -0.065 0.000 0.931 59 R CA 0.722 56.774 56.100 -0.081 0.000 1.071 59 R CB -0.239 30.018 30.300 -0.072 0.000 1.025 59 R HN 0.611 nan 8.270 nan 0.000 0.495 60 G N -0.134 108.618 108.800 -0.081 0.000 2.159 60 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.170 60 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.170 60 G C 0.160 175.030 174.900 -0.050 0.000 1.007 60 G CA -0.106 44.967 45.100 -0.045 0.000 0.672 60 G HN 0.468 nan 8.290 nan 0.000 0.507 61 A N 0.348 123.116 122.820 -0.086 0.000 2.440 61 A HA 0.563 4.883 4.320 -0.000 0.000 0.251 61 A C 0.496 178.054 177.584 -0.043 0.000 1.089 61 A CA -0.175 51.822 52.037 -0.067 0.000 0.779 61 A CB 0.217 19.162 19.000 -0.092 0.000 1.022 61 A HN 0.327 nan 8.150 nan 0.000 0.492 62 N N 3.629 122.317 118.700 -0.020 0.000 2.405 62 N HA 0.182 4.922 4.740 -0.000 0.000 0.260 62 N C -1.951 173.559 175.510 -0.000 0.000 1.152 62 N CA -1.056 51.994 53.050 -0.001 0.000 0.948 62 N CB 1.164 39.654 38.487 0.005 0.000 1.111 62 N HN 0.387 nan 8.380 nan 0.000 0.485 63 P HA 0.030 nan 4.420 nan 0.000 0.224 63 P C 0.180 177.488 177.300 0.015 0.000 1.157 63 P CA 0.828 63.935 63.100 0.013 0.000 0.799 63 P CB 0.505 32.228 31.700 0.039 0.000 0.809 64 D N -0.616 119.795 120.400 0.019 0.000 2.328 64 D HA 0.077 4.717 4.640 -0.000 0.000 0.226 64 D C 0.597 176.915 176.300 0.030 0.000 1.066 64 D CA 0.118 54.129 54.000 0.019 0.000 0.861 64 D CB -0.197 40.615 40.800 0.020 0.000 0.912 64 D HN 0.218 nan 8.370 nan 0.000 0.521 65 L N 1.169 122.410 121.223 0.030 0.000 2.455 65 L HA 0.071 4.411 4.340 -0.000 0.000 0.272 65 L C 0.911 177.815 176.870 0.058 0.000 1.174 65 L CA 0.391 55.253 54.840 0.037 0.000 0.869 65 L CB 0.588 42.664 42.059 0.029 0.000 1.130 65 L HN -0.334 nan 8.230 nan 0.000 0.474 66 K N 1.987 122.422 120.400 0.059 0.000 2.110 66 K HA 0.211 4.531 4.320 -0.000 0.000 0.263 66 K C -0.444 176.195 176.600 0.064 0.000 0.975 66 K CA -0.817 55.516 56.287 0.077 0.000 0.895 66 K CB 1.268 33.801 32.500 0.054 0.000 1.060 66 K HN 0.539 nan 8.250 nan 0.000 0.448 67 D N 0.730 121.182 120.400 0.086 0.000 2.478 67 D HA -0.007 4.633 4.640 -0.000 0.000 0.274 67 D C 0.931 177.254 176.300 0.038 0.000 1.234 67 D CA -0.352 53.692 54.000 0.073 0.000 1.069 67 D CB 0.387 41.251 40.800 0.107 0.000 1.113 67 D HN 0.526 nan 8.370 nan 0.000 0.571 68 R N -1.389 119.133 120.500 0.037 0.000 2.276 68 R HA -0.013 4.327 4.340 -0.000 0.000 0.203 68 R C 0.449 176.738 176.300 -0.018 0.000 1.017 68 R CA 0.757 56.865 56.100 0.013 0.000 1.010 68 R CB -0.650 29.666 30.300 0.027 0.000 0.900 68 R HN 0.377 nan 8.270 nan 0.000 0.469 69 T N 0.069 114.614 114.554 -0.015 0.000 3.107 69 T HA 0.201 4.551 4.350 -0.000 0.000 0.249 69 T C 0.967 175.450 174.700 -0.362 0.000 1.096 69 T CA 0.640 62.685 62.100 -0.092 0.000 1.012 69 T CB 0.599 69.512 68.868 0.075 0.000 0.977 69 T HN 0.618 nan 8.240 nan 0.000 0.527 70 G N 1.371 110.011 108.800 -0.266 0.000 2.141 70 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.242 70 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.242 70 G C -0.153 174.506 174.900 -0.402 0.000 0.982 70 G CA -0.579 44.312 45.100 -0.348 0.000 0.662 70 G HN 0.450 nan 8.290 nan 0.000 0.527 71 F N 1.179 121.143 119.950 0.023 0.000 2.422 71 F HA 0.792 5.319 4.527 0.000 0.000 0.333 71 F C 0.687 176.602 175.800 0.192 0.000 1.095 71 F CA -0.641 57.427 58.000 0.114 0.000 1.038 71 F CB 1.783 40.821 39.000 0.063 0.000 1.156 71 F HN 0.297 nan 8.300 nan 0.000 0.483 72 A N 2.068 125.227 122.820 0.565 0.000 2.269 72 A HA 0.557 4.877 4.320 -0.000 0.000 0.319 72 A C 0.893 178.572 177.584 0.158 0.000 1.110 72 A CA -0.570 51.602 52.037 0.225 0.000 0.847 72 A CB 0.646 19.684 19.000 0.063 0.000 1.161 72 A HN 0.659 nan 8.150 nan 0.000 0.497 73 V N 1.346 121.299 119.914 0.065 0.000 2.469 73 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 73 V C 2.180 178.279 176.094 0.008 0.000 1.064 73 V CA 2.289 64.605 62.300 0.026 0.000 1.066 73 V CB -0.929 30.891 31.823 -0.005 0.000 0.667 73 V HN 0.826 nan 8.190 nan 0.000 0.461 74 I N -0.740 119.814 120.570 -0.027 0.000 2.361 74 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 74 I C 2.392 178.494 176.117 -0.026 0.000 1.133 74 I CA 1.590 62.863 61.300 -0.046 0.000 1.413 74 I CB -0.116 37.832 38.000 -0.087 0.000 1.073 74 I HN 0.427 nan 8.210 nan 0.000 0.424 75 H N 0.290 119.400 119.070 0.066 0.000 2.326 75 H HA -0.179 4.377 4.556 -0.000 0.000 0.301 75 H C 1.845 177.132 175.328 -0.069 0.000 1.081 75 H CA 1.697 57.777 56.048 0.053 0.000 1.334 75 H CB 0.045 29.930 29.762 0.205 0.000 1.385 75 H HN 0.333 nan 8.280 nan 0.000 0.504 76 D N 0.445 120.861 120.400 0.027 0.000 2.104 76 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 76 D C 2.318 178.624 176.300 0.011 0.000 0.994 76 D CA 1.274 55.235 54.000 -0.065 0.000 0.830 76 D CB -0.469 40.294 40.800 -0.061 0.000 0.959 76 D HN 0.424 nan 8.370 nan 0.000 0.452 77 A N 1.151 123.992 122.820 0.035 0.000 1.902 77 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 77 A C 2.337 179.978 177.584 0.095 0.000 1.181 77 A CA 2.349 54.446 52.037 0.100 0.000 0.623 77 A CB -0.723 18.312 19.000 0.059 0.000 0.818 77 A HN 0.246 nan 8.150 nan 0.000 0.443 78 A N -0.500 122.364 122.820 0.074 0.000 1.902 78 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 78 A C 2.260 179.913 177.584 0.115 0.000 1.181 78 A CA 1.701 53.791 52.037 0.088 0.000 0.623 78 A CB -0.485 18.586 19.000 0.118 0.000 0.818 78 A HN 0.537 nan 8.150 nan 0.000 0.443 79 R N -0.559 119.996 120.500 0.091 0.000 2.096 79 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 79 R C 1.911 178.312 176.300 0.168 0.000 1.127 79 R CA 1.334 57.492 56.100 0.097 0.000 0.968 79 R CB -0.253 30.017 30.300 -0.049 0.000 0.861 79 R HN 0.444 nan 8.270 nan 0.000 0.440 80 A N -0.800 122.051 122.820 0.052 0.000 2.275 80 A HA 0.258 4.578 4.320 -0.000 0.000 0.212 80 A C 1.129 178.364 177.584 -0.581 0.000 1.201 80 A CA 0.596 52.619 52.037 -0.024 0.000 0.843 80 A CB 0.217 19.345 19.000 0.214 0.000 0.873 80 A HN 0.526 nan 8.150 nan 0.000 0.492 81 G N -1.465 106.848 108.800 -0.812 0.000 2.137 81 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.237 81 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.237 81 G C -0.129 174.410 174.900 -0.602 0.000 1.002 81 G CA 0.052 44.540 45.100 -1.021 0.000 0.702 81 G HN 0.356 nan 8.290 nan 0.000 0.515 82 F N 0.901 120.715 119.950 -0.226 0.000 2.499 82 F HA 0.443 4.970 4.527 -0.000 0.000 0.353 82 F C 1.782 177.506 175.800 -0.125 0.000 1.196 82 F CA -0.565 57.347 58.000 -0.147 0.000 1.244 82 F CB 0.495 39.426 39.000 -0.115 0.000 1.577 82 F HN 0.138 nan 8.300 nan 0.000 0.614 83 L N 0.798 122.001 121.223 -0.034 0.000 1.990 83 L HA -0.288 4.052 4.340 -0.000 0.000 0.213 83 L C 1.736 178.541 176.870 -0.109 0.000 1.072 83 L CA 1.772 56.559 54.840 -0.087 0.000 0.755 83 L CB -0.050 41.934 42.059 -0.125 0.000 0.889 83 L HN 0.403 nan 8.230 nan 0.000 0.432 84 D N -0.693 119.671 120.400 -0.059 0.000 2.127 84 D HA -0.214 4.426 4.640 -0.000 0.000 0.190 84 D C 2.028 178.302 176.300 -0.044 0.000 1.000 84 D CA 2.124 56.088 54.000 -0.060 0.000 0.839 84 D CB -0.524 40.270 40.800 -0.011 0.000 0.955 84 D HN 0.325 nan 8.370 nan 0.000 0.446 85 T N 0.930 115.483 114.554 -0.000 0.000 2.788 85 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 85 T C 2.063 176.759 174.700 -0.007 0.000 1.044 85 T CA 0.622 62.714 62.100 -0.014 0.000 1.139 85 T CB -0.362 68.479 68.868 -0.045 0.000 0.867 85 T HN 0.131 nan 8.240 nan 0.000 0.454 86 L N 0.705 121.924 121.223 -0.006 0.000 2.046 86 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 86 L C 2.600 179.468 176.870 -0.003 0.000 1.077 86 L CA 1.611 56.456 54.840 0.008 0.000 0.747 86 L CB -0.377 41.697 42.059 0.025 0.000 0.896 86 L HN 0.244 nan 8.230 nan 0.000 0.432 87 Q N -1.107 118.621 119.800 -0.120 0.000 2.084 87 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 87 Q C 2.233 178.229 176.000 -0.008 0.000 0.978 87 Q CA 2.176 57.879 55.803 -0.166 0.000 0.844 87 Q CB -0.367 28.130 28.738 -0.402 0.000 0.898 87 Q HN 0.628 nan 8.270 nan 0.000 0.426 88 T N 0.201 114.764 114.554 0.016 0.000 2.821 88 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 88 T C 1.775 176.594 174.700 0.199 0.000 1.046 88 T CA 0.540 62.710 62.100 0.117 0.000 1.139 88 T CB -0.025 68.908 68.868 0.109 0.000 0.871 88 T HN 0.033 nan 8.240 nan 0.000 0.454 89 L N 1.015 122.309 121.223 0.118 0.000 2.012 89 L HA 0.075 4.415 4.340 -0.000 0.000 0.210 89 L C 2.549 179.506 176.870 0.146 0.000 1.073 89 L CA 1.581 56.493 54.840 0.121 0.000 0.748 89 L CB -1.266 40.828 42.059 0.058 0.000 0.891 89 L HN 0.389 nan 8.230 nan 0.000 0.431 90 L N -1.092 120.202 121.223 0.118 0.000 2.141 90 L HA -0.201 4.138 4.340 -0.000 0.000 0.209 90 L C 2.195 179.106 176.870 0.068 0.000 1.094 90 L CA 0.916 55.821 54.840 0.109 0.000 0.763 90 L CB -0.401 41.754 42.059 0.160 0.000 0.908 90 L HN 0.313 nan 8.230 nan 0.000 0.437 91 E N -0.668 119.556 120.200 0.041 0.000 2.478 91 E HA -0.117 4.233 4.350 -0.000 0.000 0.198 91 E C 0.466 176.845 176.600 -0.369 0.000 1.046 91 E CA 0.646 56.966 56.400 -0.133 0.000 0.870 91 E CB 0.185 29.793 29.700 -0.155 0.000 0.818 91 E HN 0.354 nan 8.360 nan 0.000 0.527 92 F N 0.307 120.266 119.950 0.015 0.000 2.855 92 F HA 0.213 4.740 4.527 -0.000 0.000 0.317 92 F C 0.332 176.138 175.800 0.009 0.000 1.169 92 F CA -0.139 57.867 58.000 0.009 0.000 1.299 92 F CB 0.318 39.319 39.000 0.002 0.000 0.962 92 F HN -0.167 nan 8.300 nan 0.000 0.506 93 Q N -0.935 118.916 119.800 0.086 0.000 2.374 93 Q HA -0.216 4.124 4.340 -0.000 0.000 0.218 93 Q C 0.619 176.659 176.000 0.066 0.000 0.691 93 Q CA 0.459 56.302 55.803 0.066 0.000 1.340 93 Q CB -1.518 27.258 28.738 0.064 0.000 1.498 93 Q HN 0.446 nan 8.270 nan 0.000 0.739 94 A N 1.470 124.338 122.820 0.080 0.000 2.555 94 A HA 0.119 4.439 4.320 -0.000 0.000 0.233 94 A C 0.154 177.756 177.584 0.030 0.000 1.060 94 A CA 0.552 52.619 52.037 0.051 0.000 0.759 94 A CB 0.291 19.320 19.000 0.049 0.000 0.995 94 A HN 0.220 nan 8.150 nan 0.000 0.506 95 D N 1.827 122.233 120.400 0.009 0.000 2.338 95 D HA 0.234 4.873 4.640 -0.000 0.000 0.255 95 D C 1.262 177.551 176.300 -0.019 0.000 1.237 95 D CA 0.164 54.164 54.000 -0.001 0.000 0.883 95 D CB 0.672 41.469 40.800 -0.005 0.000 1.087 95 D HN 0.272 nan 8.370 nan 0.000 0.485 96 V N 2.258 122.170 119.914 -0.003 0.000 2.759 96 V HA -0.060 4.060 4.120 -0.000 0.000 0.256 96 V C 1.196 177.277 176.094 -0.022 0.000 1.080 96 V CA 0.880 63.178 62.300 -0.003 0.000 1.101 96 V CB -0.532 31.301 31.823 0.017 0.000 0.698 96 V HN 0.460 nan 8.190 nan 0.000 0.477 97 N N 0.425 119.108 118.700 -0.029 0.000 2.295 97 N HA 0.349 5.089 4.740 -0.000 0.000 0.221 97 N C 0.124 175.596 175.510 -0.063 0.000 1.129 97 N CA -0.048 52.968 53.050 -0.056 0.000 0.836 97 N CB 0.692 39.151 38.487 -0.047 0.000 1.040 97 N HN 0.547 nan 8.380 nan 0.000 0.494 98 I N 1.218 121.759 120.570 -0.049 0.000 2.556 98 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 98 I C 0.034 176.221 176.117 0.118 0.000 1.114 98 I CA -0.027 61.267 61.300 -0.009 0.000 1.418 98 I CB 0.663 38.621 38.000 -0.069 0.000 1.394 98 I HN -0.019 nan 8.210 nan 0.000 0.552 99 E N 5.844 126.127 120.200 0.138 0.000 2.191 99 E HA 0.181 4.531 4.350 -0.000 0.000 0.278 99 E C -0.896 175.743 176.600 0.064 0.000 0.972 99 E CA -0.814 55.658 56.400 0.120 0.000 0.804 99 E CB 1.134 30.846 29.700 0.020 0.000 1.110 99 E HN 0.614 nan 8.360 nan 0.000 0.394 100 D N 1.801 122.064 120.400 -0.228 0.000 2.440 100 D HA -0.002 4.638 4.640 -0.000 0.000 0.269 100 D C 0.589 176.682 176.300 -0.345 0.000 1.249 100 D CA -0.374 53.337 54.000 -0.480 0.000 1.055 100 D CB 0.360 40.732 40.800 -0.715 0.000 1.104 100 D HN 0.147 nan 8.370 nan 0.000 0.561 101 N N -0.629 117.827 118.700 -0.406 0.000 2.364 101 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 101 N C 0.644 175.989 175.510 -0.275 0.000 1.022 101 N CA 0.689 53.584 53.050 -0.258 0.000 0.883 101 N CB -0.080 38.263 38.487 -0.241 0.000 0.965 101 N HN 0.555 nan 8.380 nan 0.000 0.438 102 E N -0.851 119.120 120.200 -0.382 0.000 2.476 102 E HA 0.215 4.565 4.350 -0.000 0.000 0.196 102 E C 0.627 176.723 176.600 -0.839 0.000 1.029 102 E CA 0.007 56.123 56.400 -0.473 0.000 0.896 102 E CB 0.321 29.898 29.700 -0.204 0.000 1.012 102 E HN 0.283 nan 8.360 nan 0.000 0.475 103 G N 1.959 110.272 108.800 -0.811 0.000 2.143 103 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.249 103 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.249 103 G C -0.041 174.727 174.900 -0.220 0.000 0.981 103 G CA -0.238 44.579 45.100 -0.472 0.000 0.665 103 G HN 0.172 nan 8.290 nan 0.000 0.528 104 N N 0.224 118.754 118.700 -0.284 0.000 2.529 104 N HA 0.558 5.298 4.740 -0.000 0.000 0.278 104 N C 0.800 176.276 175.510 -0.056 0.000 1.146 104 N CA -0.049 52.819 53.050 -0.304 0.000 0.980 104 N CB 1.153 39.569 38.487 -0.117 0.000 1.124 104 N HN 0.342 nan 8.380 nan 0.000 0.458 105 L N 2.395 123.661 121.223 0.071 0.000 2.400 105 L HA 0.348 4.688 4.340 -0.000 0.000 0.264 105 L C -1.173 175.893 176.870 0.327 0.000 1.061 105 L CA -1.871 53.102 54.840 0.222 0.000 0.799 105 L CB 0.686 42.872 42.059 0.211 0.000 1.240 105 L HN 0.246 nan 8.230 nan 0.000 0.461 106 P HA -0.165 nan 4.420 nan 0.000 0.218 106 P C 1.532 178.946 177.300 0.191 0.000 1.148 106 P CA 0.757 63.987 63.100 0.216 0.000 0.822 106 P CB 0.229 31.980 31.700 0.085 0.000 0.784 107 L N -1.029 120.296 121.223 0.170 0.000 2.042 107 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 107 L C 2.071 179.001 176.870 0.098 0.000 1.076 107 L CA 2.124 57.030 54.840 0.110 0.000 0.749 107 L CB -1.368 40.724 42.059 0.055 0.000 0.893 107 L HN 0.033 nan 8.230 nan 0.000 0.432 108 H N -0.836 118.290 119.070 0.094 0.000 2.321 108 H HA -0.109 4.447 4.556 0.000 0.000 0.300 108 H C 2.160 177.522 175.328 0.056 0.000 1.087 108 H CA 2.249 58.347 56.048 0.084 0.000 1.319 108 H CB -0.324 29.498 29.762 0.100 0.000 1.379 108 H HN 0.293 nan 8.280 nan 0.000 0.501 109 L N -0.386 120.963 121.223 0.210 0.000 2.046 109 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 109 L C 2.722 179.642 176.870 0.084 0.000 1.077 109 L CA 1.034 55.942 54.840 0.114 0.000 0.747 109 L CB -0.651 41.485 42.059 0.128 0.000 0.896 109 L HN 0.329 nan 8.230 nan 0.000 0.432 110 A N 0.170 123.065 122.820 0.125 0.000 1.898 110 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 110 A C 2.564 180.174 177.584 0.044 0.000 1.181 110 A CA 1.603 53.730 52.037 0.150 0.000 0.620 110 A CB -0.605 18.489 19.000 0.157 0.000 0.819 110 A HN 0.386 nan 8.150 nan 0.000 0.442 111 A N 0.022 122.858 122.820 0.027 0.000 1.877 111 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 111 A C 2.145 179.707 177.584 -0.038 0.000 1.186 111 A CA 1.978 54.011 52.037 -0.006 0.000 0.620 111 A CB -0.511 18.480 19.000 -0.013 0.000 0.822 111 A HN 0.542 nan 8.150 nan 0.000 0.443 112 K N -0.510 119.858 120.400 -0.054 0.000 2.103 112 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 112 K C 1.229 177.684 176.600 -0.240 0.000 1.048 112 K CA 1.635 57.825 56.287 -0.162 0.000 0.930 112 K CB -0.069 32.268 32.500 -0.271 0.000 0.716 112 K HN 0.359 nan 8.250 nan 0.000 0.444 113 E N -0.624 119.424 120.200 -0.252 0.000 2.478 113 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 113 E C 0.843 177.130 176.600 -0.521 0.000 1.045 113 E CA 0.776 56.930 56.400 -0.411 0.000 0.868 113 E CB 0.488 29.879 29.700 -0.515 0.000 0.885 113 E HN 0.580 nan 8.360 nan 0.000 0.505 114 G N 1.940 110.556 108.800 -0.307 0.000 2.176 114 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 114 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 114 G C -0.266 174.525 174.900 -0.182 0.000 1.024 114 G CA 0.212 45.192 45.100 -0.199 0.000 0.755 114 G HN 0.473 nan 8.290 nan 0.000 0.507 115 H N -0.289 118.769 119.070 -0.020 0.000 2.923 115 H HA 0.378 4.934 4.556 -0.000 0.000 0.251 115 H C 1.750 177.076 175.328 -0.004 0.000 1.741 115 H CA -0.727 55.306 56.048 -0.025 0.000 1.387 115 H CB 0.728 30.470 29.762 -0.034 0.000 1.740 115 H HN 0.191 nan 8.280 nan 0.000 0.544 116 L N 1.933 123.211 121.223 0.091 0.000 1.997 116 L HA -0.275 4.065 4.340 -0.000 0.000 0.216 116 L C 2.104 179.020 176.870 0.077 0.000 1.074 116 L CA 1.865 56.742 54.840 0.063 0.000 0.763 116 L CB -0.179 41.904 42.059 0.040 0.000 0.890 116 L HN 0.528 nan 8.230 nan 0.000 0.434 117 R N -1.731 118.813 120.500 0.074 0.000 2.115 117 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 117 R C 2.051 178.420 176.300 0.116 0.000 1.111 117 R CA 1.285 57.432 56.100 0.079 0.000 0.976 117 R CB -0.465 29.857 30.300 0.038 0.000 0.870 117 R HN 0.306 nan 8.270 nan 0.000 0.445 118 V N 0.334 120.312 119.914 0.107 0.000 2.379 118 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 118 V C 2.305 178.503 176.094 0.173 0.000 1.044 118 V CA 1.342 63.723 62.300 0.136 0.000 1.036 118 V CB -0.193 31.691 31.823 0.101 0.000 0.664 118 V HN 0.083 nan 8.190 nan 0.000 0.453 119 V N 0.116 120.106 119.914 0.128 0.000 2.343 119 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 119 V C 2.463 178.606 176.094 0.081 0.000 1.051 119 V CA 2.315 64.669 62.300 0.090 0.000 1.036 119 V CB -0.571 31.285 31.823 0.055 0.000 0.654 119 V HN 0.674 nan 8.190 nan 0.000 0.451 120 E N -0.211 120.046 120.200 0.096 0.000 2.070 120 E HA -0.303 4.047 4.350 -0.000 0.000 0.197 120 E C 2.126 178.793 176.600 0.111 0.000 1.004 120 E CA 2.003 58.454 56.400 0.085 0.000 0.805 120 E CB -0.249 29.513 29.700 0.103 0.000 0.744 120 E HN 0.560 nan 8.360 nan 0.000 0.451 121 F N 1.136 121.129 119.950 0.070 0.000 2.134 121 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 121 F C 1.950 177.800 175.800 0.084 0.000 1.097 121 F CA 1.290 59.370 58.000 0.134 0.000 1.264 121 F CB -0.163 38.908 39.000 0.117 0.000 1.001 121 F HN 0.006 nan 8.300 nan 0.000 0.479 122 L N -0.014 121.225 121.223 0.027 0.000 2.046 122 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 122 L C 2.534 179.312 176.870 -0.153 0.000 1.077 122 L CA 1.395 56.190 54.840 -0.075 0.000 0.747 122 L CB -0.935 41.158 42.059 0.056 0.000 0.896 122 L HN 0.258 nan 8.230 nan 0.000 0.432 123 V N -3.515 116.328 119.914 -0.117 0.000 2.871 123 V HA -0.109 4.011 4.120 -0.000 0.000 0.256 123 V C 2.068 178.032 176.094 -0.216 0.000 1.082 123 V CA 1.171 63.393 62.300 -0.130 0.000 1.105 123 V CB -0.466 31.309 31.823 -0.079 0.000 0.713 123 V HN 0.380 nan 8.190 nan 0.000 0.473 124 K N -0.264 119.929 120.400 -0.345 0.000 2.244 124 K HA 0.187 4.507 4.320 -0.000 0.000 0.200 124 K C 1.077 177.172 176.600 -0.840 0.000 1.052 124 K CA 1.100 57.030 56.287 -0.595 0.000 0.980 124 K CB 0.083 32.119 32.500 -0.772 0.000 0.838 124 K HN 0.650 nan 8.250 nan 0.000 0.481 125 H N -0.707 118.112 119.070 -0.418 0.000 2.567 125 H HA 0.205 4.761 4.556 -0.000 0.000 0.267 125 H C -0.430 174.614 175.328 -0.473 0.000 1.148 125 H CA -0.201 55.565 56.048 -0.469 0.000 1.031 125 H CB 1.176 30.586 29.762 -0.587 0.000 1.691 125 H HN -0.084 nan 8.280 nan 0.000 0.588 126 T N -0.901 113.472 114.554 -0.303 0.000 2.804 126 T HA 0.594 4.944 4.350 -0.000 0.000 0.290 126 T C 0.089 174.729 174.700 -0.101 0.000 1.099 126 T CA -0.141 61.854 62.100 -0.176 0.000 1.011 126 T CB 1.224 69.997 68.868 -0.159 0.000 1.291 126 T HN 0.122 nan 8.240 nan 0.000 0.523 127 A N 1.254 124.043 122.820 -0.051 0.000 2.370 127 A HA 0.476 4.796 4.320 -0.000 0.000 0.238 127 A C 0.813 178.385 177.584 -0.019 0.000 1.289 127 A CA -0.197 51.822 52.037 -0.030 0.000 0.885 127 A CB -0.577 18.415 19.000 -0.013 0.000 0.961 127 A HN 0.607 nan 8.150 nan 0.000 0.499 128 S N 1.687 117.372 115.700 -0.026 0.000 2.552 128 S HA 0.006 4.476 4.470 -0.000 0.000 0.289 128 S C 0.506 175.111 174.600 0.009 0.000 1.304 128 S CA -0.190 58.008 58.200 -0.004 0.000 1.063 128 S CB 0.140 63.338 63.200 -0.004 0.000 0.848 128 S HN 0.590 nan 8.310 nan 0.000 0.499 129 N N 3.021 121.743 118.700 0.037 0.000 2.508 129 N HA 0.039 4.779 4.740 -0.000 0.000 0.253 129 N C 1.106 176.669 175.510 0.088 0.000 1.145 129 N CA -0.484 52.608 53.050 0.070 0.000 0.973 129 N CB 0.344 38.903 38.487 0.119 0.000 1.305 129 N HN 0.459 nan 8.380 nan 0.000 0.506 130 V N 2.018 121.956 119.914 0.040 0.000 2.688 130 V HA -0.025 4.095 4.120 -0.000 0.000 0.256 130 V C 1.627 177.744 176.094 0.037 0.000 1.084 130 V CA 1.984 64.296 62.300 0.018 0.000 1.103 130 V CB -0.943 30.872 31.823 -0.012 0.000 0.688 130 V HN 0.496 nan 8.190 nan 0.000 0.480 131 G N -1.231 107.609 108.800 0.068 0.000 3.042 131 G HA2 0.029 3.989 3.960 -0.000 0.000 0.212 131 G HA3 0.029 3.989 3.960 -0.000 0.000 0.212 131 G C 0.437 175.409 174.900 0.120 0.000 1.166 131 G CA 0.086 45.227 45.100 0.069 0.000 0.767 131 G HN 0.753 nan 8.290 nan 0.000 0.546 132 H N 1.253 120.386 119.070 0.105 0.000 3.034 132 H HA 0.302 4.858 4.556 -0.000 0.000 0.324 132 H C 0.469 175.942 175.328 0.242 0.000 1.015 132 H CA 0.271 56.418 56.048 0.165 0.000 1.429 132 H CB 0.383 30.270 29.762 0.209 0.000 1.429 132 H HN 0.099 nan 8.280 nan 0.000 0.585 133 R N 3.856 124.124 120.500 -0.387 0.000 2.532 133 R HA 0.196 4.535 4.340 -0.000 0.000 0.295 133 R C 0.179 176.276 176.300 -0.338 0.000 0.968 133 R CA -1.085 54.916 56.100 -0.165 0.000 0.916 133 R CB 0.938 31.178 30.300 -0.099 0.000 1.124 133 R HN 0.794 nan 8.270 nan 0.000 0.463 134 N N 0.660 119.304 118.700 -0.093 0.000 2.431 134 N HA 0.002 4.742 4.740 -0.000 0.000 0.289 134 N C 0.669 176.213 175.510 0.057 0.000 1.277 134 N CA -0.163 52.827 53.050 -0.101 0.000 0.972 134 N CB 0.066 38.433 38.487 -0.200 0.000 1.143 134 N HN 0.552 nan 8.380 nan 0.000 0.578 135 H N -1.127 117.919 119.070 -0.040 0.000 2.457 135 H HA -0.007 4.549 4.556 0.000 0.000 0.297 135 H C 0.738 176.057 175.328 -0.015 0.000 1.092 135 H CA 0.917 56.949 56.048 -0.026 0.000 1.309 135 H CB 0.245 29.995 29.762 -0.019 0.000 1.382 135 H HN 0.476 nan 8.280 nan 0.000 0.535 136 K N -0.122 120.347 120.400 0.115 0.000 2.487 136 K HA 0.050 4.370 4.320 -0.000 0.000 0.192 136 K C 1.016 177.649 176.600 0.054 0.000 1.027 136 K CA 0.466 56.797 56.287 0.073 0.000 1.054 136 K CB 0.845 33.386 32.500 0.069 0.000 0.824 136 K HN 0.438 nan 8.250 nan 0.000 0.510 137 G N 2.120 110.950 108.800 0.050 0.000 2.132 137 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.234 137 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.234 137 G C -0.654 174.276 174.900 0.051 0.000 0.989 137 G CA -0.219 44.900 45.100 0.032 0.000 0.676 137 G HN 0.251 nan 8.290 nan 0.000 0.522 138 D N 1.341 121.794 120.400 0.089 0.000 2.177 138 D HA 0.528 5.168 4.640 -0.000 0.000 0.247 138 D C 1.154 177.600 176.300 0.244 0.000 1.063 138 D CA 0.642 54.723 54.000 0.135 0.000 0.867 138 D CB 1.522 42.415 40.800 0.154 0.000 1.168 138 D HN 0.392 nan 8.370 nan 0.000 0.445 139 T N -2.043 112.607 114.554 0.160 0.000 2.824 139 T HA 0.454 4.804 4.350 -0.000 0.000 0.277 139 T C 1.384 176.017 174.700 -0.111 0.000 0.975 139 T CA -0.528 61.636 62.100 0.106 0.000 0.966 139 T CB 1.319 70.199 68.868 0.021 0.000 1.054 139 T HN 0.269 nan 8.240 nan 0.000 0.533 140 A N -0.482 122.005 122.820 -0.554 0.000 1.933 140 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 140 A C 2.584 180.082 177.584 -0.144 0.000 1.175 140 A CA 1.584 53.315 52.037 -0.511 0.000 0.628 140 A CB -1.436 17.275 19.000 -0.482 0.000 0.814 140 A HN 0.976 nan 8.150 nan 0.000 0.444 141 C N -0.546 118.698 119.300 -0.094 0.000 2.435 141 C HA -0.067 4.393 4.460 -0.000 0.000 0.279 141 C C 2.259 177.252 174.990 0.005 0.000 1.321 141 C CA 1.211 60.210 59.018 -0.031 0.000 1.752 141 C CB -1.301 26.424 27.740 -0.025 0.000 1.959 141 C HN 0.618 nan 8.230 nan 0.000 0.500 142 D N 0.562 120.971 120.400 0.016 0.000 2.097 142 D HA -0.096 4.544 4.640 -0.000 0.000 0.195 142 D C 2.156 178.505 176.300 0.081 0.000 0.989 142 D CA 1.184 55.211 54.000 0.045 0.000 0.827 142 D CB -0.494 40.342 40.800 0.059 0.000 0.966 142 D HN 0.483 nan 8.370 nan 0.000 0.456 143 L N 0.694 121.989 121.223 0.120 0.000 2.042 143 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 143 L C 2.554 179.564 176.870 0.233 0.000 1.076 143 L CA 1.168 56.140 54.840 0.219 0.000 0.749 143 L CB -0.452 41.736 42.059 0.216 0.000 0.893 143 L HN -0.010 nan 8.230 nan 0.000 0.432 144 A N 0.086 122.975 122.820 0.116 0.000 1.883 144 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 144 A C 2.425 180.062 177.584 0.090 0.000 1.186 144 A CA 2.021 54.112 52.037 0.090 0.000 0.624 144 A CB -0.604 18.416 19.000 0.033 0.000 0.822 144 A HN 0.374 nan 8.150 nan 0.000 0.444 145 R N -1.192 119.342 120.500 0.057 0.000 2.115 145 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 145 R C 1.841 178.145 176.300 0.006 0.000 1.100 145 R CA 1.003 57.119 56.100 0.027 0.000 0.980 145 R CB -0.292 30.014 30.300 0.011 0.000 0.875 145 R HN 0.374 nan 8.270 nan 0.000 0.445 146 L N 0.017 121.244 121.223 0.006 0.000 2.083 146 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 146 L C 1.135 177.835 176.870 -0.284 0.000 1.083 146 L CA 1.769 56.529 54.840 -0.135 0.000 0.752 146 L CB -0.491 41.492 42.059 -0.127 0.000 0.899 146 L HN 0.224 nan 8.230 nan 0.000 0.433 147 Y N -0.747 119.552 120.300 -0.001 0.000 2.493 147 Y HA 0.391 4.941 4.550 -0.000 0.000 0.275 147 Y C 1.576 177.468 175.900 -0.015 0.000 1.183 147 Y CA 0.149 58.244 58.100 -0.008 0.000 1.258 147 Y CB -0.192 38.261 38.460 -0.012 0.000 1.108 147 Y HN 0.223 nan 8.280 nan 0.000 0.521 148 G N 1.321 110.160 108.800 0.065 0.000 2.295 148 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.287 148 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.287 148 G C 0.061 174.986 174.900 0.042 0.000 1.055 148 G CA -0.337 44.786 45.100 0.037 0.000 0.922 148 G HN 0.176 nan 8.290 nan 0.000 0.503 149 R N 0.817 121.346 120.500 0.049 0.000 3.436 149 R HA 0.157 4.497 4.340 -0.000 0.000 0.247 149 R C 1.607 177.916 176.300 0.015 0.000 1.434 149 R CA -0.012 56.102 56.100 0.024 0.000 1.543 149 R CB -0.377 29.933 30.300 0.016 0.000 1.289 149 R HN 0.728 nan 8.270 nan 0.000 0.664 150 N N 0.849 119.556 118.700 0.011 0.000 2.223 150 N HA -0.204 4.536 4.740 -0.000 0.000 0.185 150 N C 0.765 176.278 175.510 0.005 0.000 1.016 150 N CA 1.044 54.098 53.050 0.007 0.000 0.863 150 N CB 0.178 38.668 38.487 0.004 0.000 0.983 150 N HN 0.440 nan 8.380 nan 0.000 0.429 151 E N 0.757 120.960 120.200 0.004 0.000 2.110 151 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 151 E C 2.172 178.775 176.600 0.005 0.000 0.988 151 E CA 0.832 57.235 56.400 0.004 0.000 0.804 151 E CB 0.043 29.746 29.700 0.004 0.000 0.745 151 E HN 0.157 nan 8.360 nan 0.000 0.458 152 V N 1.052 120.969 119.914 0.004 0.000 2.343 152 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 152 V C 2.378 178.473 176.094 0.002 0.000 1.051 152 V CA 1.273 63.575 62.300 0.004 0.000 1.036 152 V CB -0.321 31.502 31.823 0.001 0.000 0.654 152 V HN 0.121 nan 8.190 nan 0.000 0.451 153 V N -0.068 119.849 119.914 0.004 0.000 2.295 153 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 153 V C 2.552 178.645 176.094 -0.001 0.000 1.049 153 V CA 2.381 64.682 62.300 0.001 0.000 1.024 153 V CB -0.766 31.059 31.823 0.004 0.000 0.648 153 V HN 0.568 nan 8.190 nan 0.000 0.447 154 S N 0.199 115.899 115.700 0.000 0.000 2.368 154 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 154 S C 1.901 176.500 174.600 -0.002 0.000 1.030 154 S CA 1.889 60.089 58.200 -0.001 0.000 0.999 154 S CB -0.468 62.733 63.200 0.001 0.000 0.844 154 S HN 0.502 nan 8.310 nan 0.000 0.459 155 L N 1.592 122.815 121.223 -0.000 0.000 2.017 155 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 155 L C 2.181 179.046 176.870 -0.008 0.000 1.073 155 L CA 1.786 56.626 54.840 -0.001 0.000 0.745 155 L CB -0.535 41.528 42.059 0.007 0.000 0.894 155 L HN 0.272 nan 8.230 nan 0.000 0.432 156 M N -1.145 118.449 119.600 -0.010 0.000 2.117 156 M HA -0.241 4.239 4.480 -0.000 0.000 0.262 156 M C 2.331 178.620 176.300 -0.018 0.000 1.065 156 M CA 1.925 57.214 55.300 -0.018 0.000 1.114 156 M CB -0.527 32.061 32.600 -0.019 0.000 1.361 156 M HN 0.383 nan 8.290 nan 0.000 0.408 157 Q N -0.011 119.781 119.800 -0.013 0.000 2.167 157 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 157 Q C 2.053 178.045 176.000 -0.013 0.000 0.970 157 Q CA 1.372 57.168 55.803 -0.012 0.000 0.855 157 Q CB -0.196 28.537 28.738 -0.008 0.000 0.911 157 Q HN 0.568 nan 8.270 nan 0.000 0.438 158 A N 0.601 123.413 122.820 -0.012 0.000 2.167 158 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 158 A C 0.927 178.499 177.584 -0.020 0.000 1.151 158 A CA 0.846 52.875 52.037 -0.013 0.000 0.735 158 A CB -0.003 18.992 19.000 -0.009 0.000 0.802 158 A HN 0.276 nan 8.150 nan 0.000 0.467 159 N N -1.404 117.280 118.700 -0.026 0.000 2.235 159 N HA 0.355 5.095 4.740 -0.000 0.000 0.231 159 N C 0.793 176.279 175.510 -0.040 0.000 1.177 159 N CA 0.676 53.703 53.050 -0.040 0.000 0.874 159 N CB 0.865 39.320 38.487 -0.054 0.000 1.097 159 N HN 0.411 nan 8.380 nan 0.000 0.518 160 G N 0.324 109.106 108.800 -0.029 0.000 2.155 160 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 160 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 160 G C 0.680 175.565 174.900 -0.025 0.000 0.983 160 G CA 0.376 45.461 45.100 -0.025 0.000 0.676 160 G HN 0.460 nan 8.290 nan 0.000 0.528 161 A N -0.150 122.654 122.820 -0.028 0.000 2.460 161 A HA 0.705 5.025 4.320 -0.000 0.000 0.258 161 A C 1.447 179.018 177.584 -0.022 0.000 1.300 161 A CA 1.289 53.310 52.037 -0.027 0.000 0.913 161 A CB -0.016 18.962 19.000 -0.036 0.000 1.031 161 A HN 1.575 nan 8.150 nan 0.000 0.512 162 G N 0.000 108.790 108.800 -0.017 0.000 5.446 162 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 162 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 162 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 162 G HN 0.000 nan 8.290 nan 0.000 0.925