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 1e3o_1_C DATA FIRST_RESID 1 DATA SEQUENCE EEPSDLEELE QFAKTFKQRR IKLGFTQGDV GLAMGKLYGN DFSQTTISRF DATA SEQUENCE EALNLSFKNM SKLKPLLEKW LNDAEXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXKRTSIET NIRVALEKSF MENQKPTSED ITLIAEQLNM EKEVIRVWFS DATA SEQUENCE NRRQKEKRIN 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.615 176.600 0.024 0.000 1.382 1 E CA 0.000 56.414 56.400 0.023 0.000 0.976 1 E CB 0.000 29.713 29.700 0.022 0.000 0.812 2 E N 1.130 121.345 120.200 0.026 0.000 2.206 2 E HA 0.149 4.505 4.350 0.011 0.000 0.195 2 E C -1.017 175.596 176.600 0.022 0.000 0.935 2 E CA 0.545 56.956 56.400 0.019 0.000 0.875 2 E CB -0.047 29.659 29.700 0.010 0.000 0.841 2 E HN 0.605 nan 8.360 nan 0.000 0.477 3 P HA -0.003 nan 4.420 nan 0.000 0.270 3 P C -0.419 176.920 177.300 0.065 0.000 1.223 3 P CA 0.003 63.118 63.100 0.026 0.000 0.785 3 P CB 1.200 32.915 31.700 0.025 0.000 0.923 4 S N 0.948 116.670 115.700 0.037 0.000 2.546 4 S HA 0.055 4.531 4.470 0.011 0.000 0.290 4 S C 0.287 175.014 174.600 0.212 0.000 1.290 4 S CA -0.418 57.827 58.200 0.074 0.000 1.069 4 S CB -0.460 62.746 63.200 0.010 0.000 0.846 4 S HN 0.565 nan 8.310 nan 0.000 0.495 5 D N 3.573 124.069 120.400 0.159 0.000 2.451 5 D HA 0.083 4.729 4.640 0.011 0.000 0.259 5 D C 1.501 177.896 176.300 0.158 0.000 1.201 5 D CA -0.678 53.402 54.000 0.133 0.000 1.028 5 D CB -0.004 40.803 40.800 0.011 0.000 1.095 5 D HN 0.472 nan 8.370 nan 0.000 0.539 6 L N -0.437 120.795 121.223 0.016 0.000 2.012 6 L HA -0.224 4.123 4.340 0.011 0.000 0.210 6 L C 2.167 179.065 176.870 0.045 0.000 1.073 6 L CA 1.679 56.543 54.840 0.041 0.000 0.748 6 L CB -0.276 41.733 42.059 -0.083 0.000 0.891 6 L HN 0.445 nan 8.230 nan 0.000 0.431 7 E N -0.448 119.764 120.200 0.021 0.000 2.110 7 E HA -0.247 4.110 4.350 0.011 0.000 0.193 7 E C 1.959 178.591 176.600 0.053 0.000 0.988 7 E CA 1.463 57.879 56.400 0.027 0.000 0.804 7 E CB -0.133 29.576 29.700 0.015 0.000 0.745 7 E HN 0.630 nan 8.360 nan 0.000 0.458 8 E N 0.580 120.821 120.200 0.069 0.000 2.106 8 E HA -0.157 4.200 4.350 0.011 0.000 0.192 8 E C 1.990 178.665 176.600 0.124 0.000 0.984 8 E CA 0.487 56.943 56.400 0.092 0.000 0.806 8 E CB -0.003 29.747 29.700 0.083 0.000 0.750 8 E HN 0.080 nan 8.360 nan 0.000 0.458 9 L N 1.606 122.893 121.223 0.106 0.000 2.093 9 L HA -0.157 4.189 4.340 0.011 0.000 0.208 9 L C 1.924 178.841 176.870 0.078 0.000 1.085 9 L CA 1.706 56.598 54.840 0.086 0.000 0.755 9 L CB -0.325 41.761 42.059 0.045 0.000 0.904 9 L HN 0.064 nan 8.230 nan 0.000 0.435 10 E N -1.453 118.776 120.200 0.050 0.000 2.110 10 E HA -0.285 4.072 4.350 0.011 0.000 0.193 10 E C 2.059 178.696 176.600 0.061 0.000 0.988 10 E CA 1.044 57.458 56.400 0.024 0.000 0.804 10 E CB -0.014 29.695 29.700 0.015 0.000 0.745 10 E HN 0.385 nan 8.360 nan 0.000 0.458 11 Q N 0.335 120.193 119.800 0.096 0.000 2.083 11 Q HA -0.147 4.200 4.340 0.011 0.000 0.198 11 Q C 1.748 177.839 176.000 0.151 0.000 0.969 11 Q CA 1.249 57.115 55.803 0.105 0.000 0.838 11 Q CB -0.402 28.398 28.738 0.103 0.000 0.900 11 Q HN 0.309 nan 8.270 nan 0.000 0.436 12 F N 0.431 120.427 119.950 0.076 0.000 2.126 12 F HA -0.126 4.406 4.527 0.009 0.000 0.299 12 F C 1.899 177.817 175.800 0.196 0.000 1.096 12 F CA 1.675 59.758 58.000 0.138 0.000 1.255 12 F CB -0.594 38.489 39.000 0.139 0.000 0.997 12 F HN 0.150 nan 8.300 nan 0.000 0.479 13 A N 0.323 123.268 122.820 0.207 0.000 1.902 13 A HA -0.193 4.133 4.320 0.011 0.000 0.217 13 A C 2.310 179.949 177.584 0.091 0.000 1.181 13 A CA 1.625 53.727 52.037 0.107 0.000 0.623 13 A CB -0.713 18.242 19.000 -0.075 0.000 0.818 13 A HN 0.278 nan 8.150 nan 0.000 0.443 14 K N -0.460 119.975 120.400 0.057 0.000 2.002 14 K HA -0.108 4.218 4.320 0.011 0.000 0.209 14 K C 2.159 178.783 176.600 0.041 0.000 1.048 14 K CA 2.077 58.393 56.287 0.049 0.000 0.930 14 K CB -1.051 31.472 32.500 0.039 0.000 0.714 14 K HN 0.493 nan 8.250 nan 0.000 0.438 15 T N 1.143 115.699 114.554 0.003 0.000 2.684 15 T HA -0.155 4.201 4.350 0.011 0.000 0.267 15 T C 1.663 176.338 174.700 -0.041 0.000 1.036 15 T CA 1.488 63.568 62.100 -0.034 0.000 1.148 15 T CB -0.448 68.380 68.868 -0.067 0.000 0.863 15 T HN 0.248 nan 8.240 nan 0.000 0.436 16 F N 2.130 121.908 119.950 -0.287 0.000 2.095 16 F HA -0.124 4.406 4.527 0.005 0.000 0.298 16 F C 2.365 178.162 175.800 -0.004 0.000 1.104 16 F CA 1.744 59.624 58.000 -0.200 0.000 1.232 16 F CB -0.189 38.627 39.000 -0.306 0.000 0.987 16 F HN -0.012 nan 8.300 nan 0.000 0.475 17 K N -0.069 120.488 120.400 0.262 0.000 2.097 17 K HA -0.204 4.123 4.320 0.011 0.000 0.205 17 K C 2.087 178.722 176.600 0.059 0.000 1.050 17 K CA 1.637 58.030 56.287 0.176 0.000 0.938 17 K CB -0.224 32.380 32.500 0.174 0.000 0.718 17 K HN 0.439 nan 8.250 nan 0.000 0.442 18 Q N -0.068 119.755 119.800 0.039 0.000 2.050 18 Q HA -0.191 4.156 4.340 0.011 0.000 0.202 18 Q C 2.248 178.252 176.000 0.006 0.000 0.980 18 Q CA 1.475 57.289 55.803 0.019 0.000 0.840 18 Q CB -0.100 28.645 28.738 0.012 0.000 0.898 18 Q HN 0.145 nan 8.270 nan 0.000 0.424 19 R N 1.116 121.604 120.500 -0.019 0.000 2.081 19 R HA -0.114 4.232 4.340 0.011 0.000 0.235 19 R C 2.124 178.457 176.300 0.056 0.000 1.131 19 R CA 1.611 57.701 56.100 -0.017 0.000 0.960 19 R CB -0.243 30.016 30.300 -0.069 0.000 0.856 19 R HN 0.116 nan 8.270 nan 0.000 0.436 20 R N -0.042 120.481 120.500 0.038 0.000 2.083 20 R HA -0.116 4.230 4.340 0.011 0.000 0.237 20 R C 2.141 178.536 176.300 0.159 0.000 1.137 20 R CA 2.111 58.310 56.100 0.164 0.000 0.951 20 R CB -0.403 29.853 30.300 -0.073 0.000 0.851 20 R HN 0.301 nan 8.270 nan 0.000 0.434 21 I N 1.195 121.809 120.570 0.074 0.000 2.252 21 I HA -0.224 3.952 4.170 0.011 0.000 0.245 21 I C 2.968 179.099 176.117 0.023 0.000 1.102 21 I CA 1.767 63.096 61.300 0.048 0.000 1.385 21 I CB -0.441 37.580 38.000 0.034 0.000 1.064 21 I HN 0.319 nan 8.210 nan 0.000 0.414 22 K N 0.733 121.145 120.400 0.021 0.000 2.063 22 K HA -0.155 4.172 4.320 0.011 0.000 0.208 22 K C 1.723 178.311 176.600 -0.021 0.000 1.048 22 K CA 1.654 57.940 56.287 -0.002 0.000 0.928 22 K CB -1.213 31.285 32.500 -0.003 0.000 0.713 22 K HN 0.189 nan 8.250 nan 0.000 0.442 23 L N -0.366 120.861 121.223 0.007 0.000 2.610 23 L HA 0.267 4.613 4.340 0.011 0.000 0.232 23 L C 1.800 178.499 176.870 -0.285 0.000 1.149 23 L CA 1.161 55.962 54.840 -0.064 0.000 0.872 23 L CB -0.247 41.886 42.059 0.123 0.000 0.992 23 L HN 0.668 nan 8.230 nan 0.000 0.447 24 G N -1.662 107.035 108.800 -0.173 0.000 2.137 24 G HA2 -0.301 3.665 3.960 0.011 0.000 0.237 24 G HA3 -0.301 3.665 3.960 0.011 0.000 0.237 24 G C 0.119 174.861 174.900 -0.263 0.000 1.002 24 G CA -0.301 44.666 45.100 -0.222 0.000 0.702 24 G HN 0.147 nan 8.290 nan 0.000 0.515 25 F N 1.494 121.479 119.950 0.058 0.000 2.397 25 F HA 0.640 5.170 4.527 0.005 0.000 0.331 25 F C 1.338 177.145 175.800 0.013 0.000 1.090 25 F CA -0.074 57.959 58.000 0.055 0.000 1.065 25 F CB 1.449 40.513 39.000 0.107 0.000 1.184 25 F HN 0.204 nan 8.300 nan 0.000 0.499 26 T N -1.032 113.652 114.554 0.217 0.000 2.847 26 T HA 0.210 4.566 4.350 0.011 0.000 0.279 26 T C 0.819 175.562 174.700 0.072 0.000 0.984 26 T CA -0.618 61.548 62.100 0.110 0.000 0.988 26 T CB 0.930 69.847 68.868 0.081 0.000 1.040 26 T HN 0.672 nan 8.240 nan 0.000 0.528 27 Q N 0.465 120.291 119.800 0.044 0.000 2.124 27 Q HA 0.009 4.356 4.340 0.011 0.000 0.202 27 Q C 2.520 178.514 176.000 -0.009 0.000 0.977 27 Q CA 1.418 57.231 55.803 0.017 0.000 0.850 27 Q CB -0.696 28.063 28.738 0.036 0.000 0.901 27 Q HN 0.963 nan 8.270 nan 0.000 0.429 28 G N 1.314 110.123 108.800 0.015 0.000 2.418 28 G HA2 -0.277 3.689 3.960 0.011 0.000 0.217 28 G HA3 -0.277 3.689 3.960 0.011 0.000 0.217 28 G C 0.927 175.825 174.900 -0.003 0.000 1.158 28 G CA 1.036 46.142 45.100 0.011 0.000 0.771 28 G HN 0.218 nan 8.290 nan 0.000 0.545 29 D N 0.291 120.706 120.400 0.025 0.000 2.116 29 D HA -0.121 4.525 4.640 0.011 0.000 0.193 29 D C 2.794 179.016 176.300 -0.130 0.000 0.998 29 D CA 1.078 55.101 54.000 0.038 0.000 0.836 29 D CB -0.538 40.406 40.800 0.241 0.000 0.951 29 D HN 0.197 nan 8.370 nan 0.000 0.449 30 V N 0.888 120.644 119.914 -0.263 0.000 2.343 30 V HA -0.173 3.954 4.120 0.011 0.000 0.247 30 V C 2.560 178.460 176.094 -0.323 0.000 1.051 30 V CA 2.021 63.982 62.300 -0.566 0.000 1.036 30 V CB -1.051 30.298 31.823 -0.790 0.000 0.654 30 V HN 0.250 nan 8.190 nan 0.000 0.451 31 G N -0.292 108.423 108.800 -0.142 0.000 2.442 31 G HA2 -0.209 3.757 3.960 0.011 0.000 0.219 31 G HA3 -0.209 3.757 3.960 0.011 0.000 0.219 31 G C 1.600 176.489 174.900 -0.018 0.000 1.141 31 G CA 0.948 46.038 45.100 -0.017 0.000 0.763 31 G HN 0.467 nan 8.290 nan 0.000 0.554 32 L N 0.545 121.744 121.223 -0.040 0.000 2.056 32 L HA -0.001 4.346 4.340 0.011 0.000 0.207 32 L C 3.400 180.250 176.870 -0.033 0.000 1.078 32 L CA 0.948 55.770 54.840 -0.029 0.000 0.749 32 L CB -0.377 41.675 42.059 -0.013 0.000 0.901 32 L HN 0.294 nan 8.230 nan 0.000 0.433 33 A N -0.393 122.397 122.820 -0.050 0.000 1.933 33 A HA -0.214 4.112 4.320 0.011 0.000 0.218 33 A C 2.311 179.918 177.584 0.038 0.000 1.175 33 A CA 1.450 53.483 52.037 -0.007 0.000 0.628 33 A CB -0.364 18.660 19.000 0.040 0.000 0.814 33 A HN 0.280 nan 8.150 nan 0.000 0.444 34 M N -0.563 119.085 119.600 0.081 0.000 2.159 34 M HA -0.115 4.371 4.480 0.011 0.000 0.263 34 M C 2.234 178.591 176.300 0.094 0.000 1.063 34 M CA 1.526 56.962 55.300 0.227 0.000 1.110 34 M CB -1.713 31.043 32.600 0.259 0.000 1.374 34 M HN 0.488 nan 8.290 nan 0.000 0.411 35 G N 0.328 109.125 108.800 -0.005 0.000 2.395 35 G HA2 -0.157 3.809 3.960 0.011 0.000 0.214 35 G HA3 -0.157 3.809 3.960 0.011 0.000 0.214 35 G C 1.755 176.614 174.900 -0.069 0.000 1.177 35 G CA 0.267 45.335 45.100 -0.054 0.000 0.794 35 G HN 0.418 nan 8.290 nan 0.000 0.532 36 K N 0.025 120.379 120.400 -0.077 0.000 2.057 36 K HA 0.093 4.419 4.320 0.011 0.000 0.207 36 K C 2.357 178.849 176.600 -0.179 0.000 1.049 36 K CA 0.806 57.034 56.287 -0.099 0.000 0.931 36 K CB -0.213 32.243 32.500 -0.074 0.000 0.714 36 K HN 0.281 nan 8.250 nan 0.000 0.440 37 L N -1.020 120.008 121.223 -0.325 0.000 2.298 37 L HA 0.006 4.353 4.340 0.011 0.000 0.209 37 L C 1.163 177.507 176.870 -0.876 0.000 1.084 37 L CA 0.676 55.107 54.840 -0.682 0.000 0.816 37 L CB 0.062 41.498 42.059 -1.038 0.000 0.967 37 L HN 0.126 nan 8.230 nan 0.000 0.460 38 Y N -0.692 119.638 120.300 0.051 0.000 2.500 38 Y HA 0.423 4.978 4.550 0.008 0.000 0.246 38 Y C 1.598 177.507 175.900 0.014 0.000 1.146 38 Y CA -0.147 57.979 58.100 0.044 0.000 1.230 38 Y CB 0.416 38.923 38.460 0.079 0.000 1.214 38 Y HN 0.143 nan 8.280 nan 0.000 0.526 39 G N 1.449 110.269 108.800 0.035 0.000 2.159 39 G HA2 -0.274 3.692 3.960 0.011 0.000 0.256 39 G HA3 -0.274 3.692 3.960 0.011 0.000 0.256 39 G C -0.230 174.652 174.900 -0.029 0.000 0.977 39 G CA 0.165 45.267 45.100 0.003 0.000 0.652 39 G HN 0.501 nan 8.290 nan 0.000 0.531 40 N N 0.841 119.518 118.700 -0.039 0.000 2.653 40 N HA 0.306 5.052 4.740 0.011 0.000 0.261 40 N C -1.083 174.232 175.510 -0.325 0.000 1.216 40 N CA -0.427 52.507 53.050 -0.193 0.000 0.784 40 N CB 1.507 39.895 38.487 -0.165 0.000 1.327 40 N HN 0.382 nan 8.380 nan 0.000 0.539 41 D N 1.154 121.371 120.400 -0.304 0.000 2.357 41 D HA 0.226 4.872 4.640 0.011 0.000 0.242 41 D C -0.792 175.188 176.300 -0.532 0.000 1.153 41 D CA 0.329 54.173 54.000 -0.260 0.000 0.918 41 D CB 0.807 41.517 40.800 -0.150 0.000 1.181 41 D HN 0.192 nan 8.370 nan 0.000 0.435 42 F N -0.285 119.637 119.950 -0.048 0.000 2.577 42 F HA 0.257 4.786 4.527 0.003 0.000 0.318 42 F C 0.706 176.474 175.800 -0.054 0.000 1.065 42 F CA -0.827 57.138 58.000 -0.057 0.000 0.929 42 F CB 2.025 40.973 39.000 -0.087 0.000 1.237 42 F HN 0.409 nan 8.300 nan 0.000 0.468 43 S N 1.196 117.004 115.700 0.180 0.000 2.632 43 S HA 0.113 4.589 4.470 0.011 0.000 0.267 43 S C 0.923 175.563 174.600 0.067 0.000 1.276 43 S CA -0.534 57.717 58.200 0.085 0.000 0.998 43 S CB 1.294 64.533 63.200 0.064 0.000 0.953 43 S HN 0.770 nan 8.310 nan 0.000 0.547 44 Q N 0.857 120.680 119.800 0.038 0.000 2.096 44 Q HA -0.154 4.192 4.340 0.011 0.000 0.204 44 Q C 1.717 177.732 176.000 0.026 0.000 0.982 44 Q CA 2.399 58.218 55.803 0.026 0.000 0.850 44 Q CB -1.225 27.527 28.738 0.022 0.000 0.901 44 Q HN 0.910 nan 8.270 nan 0.000 0.422 45 T N 0.582 115.153 114.554 0.028 0.000 2.684 45 T HA -0.131 4.226 4.350 0.011 0.000 0.267 45 T C 1.813 176.525 174.700 0.021 0.000 1.036 45 T CA 2.036 64.149 62.100 0.022 0.000 1.148 45 T CB -0.457 68.424 68.868 0.021 0.000 0.863 45 T HN 0.403 nan 8.240 nan 0.000 0.436 46 T N 2.200 116.773 114.554 0.031 0.000 2.821 46 T HA 0.004 4.360 4.350 0.011 0.000 0.267 46 T C 1.930 176.610 174.700 -0.034 0.000 1.046 46 T CA 0.632 62.733 62.100 0.001 0.000 1.139 46 T CB -0.226 68.658 68.868 0.027 0.000 0.871 46 T HN 0.189 nan 8.240 nan 0.000 0.454 47 I N 1.436 121.985 120.570 -0.035 0.000 2.226 47 I HA -0.110 4.066 4.170 0.011 0.000 0.245 47 I C 2.734 178.875 176.117 0.039 0.000 1.100 47 I CA 1.119 62.391 61.300 -0.046 0.000 1.374 47 I CB -1.550 36.433 38.000 -0.028 0.000 1.057 47 I HN 0.253 nan 8.210 nan 0.000 0.413 48 S N 0.829 116.551 115.700 0.036 0.000 2.359 48 S HA -0.200 4.276 4.470 0.011 0.000 0.224 48 S C 2.238 176.858 174.600 0.033 0.000 1.035 48 S CA 1.332 59.556 58.200 0.040 0.000 1.018 48 S CB -0.101 63.114 63.200 0.026 0.000 0.876 48 S HN 0.373 nan 8.310 nan 0.000 0.448 49 R N -0.849 119.664 120.500 0.022 0.000 2.081 49 R HA -0.023 4.323 4.340 0.011 0.000 0.235 49 R C 2.151 178.448 176.300 -0.005 0.000 1.131 49 R CA 1.648 57.748 56.100 0.001 0.000 0.960 49 R CB -0.595 29.701 30.300 -0.007 0.000 0.856 49 R HN 0.546 nan 8.270 nan 0.000 0.436 50 F N 2.215 122.086 119.950 -0.132 0.000 2.069 50 F HA -0.200 4.330 4.527 0.005 0.000 0.298 50 F C 1.946 177.675 175.800 -0.118 0.000 1.113 50 F CA 1.671 59.570 58.000 -0.167 0.000 1.214 50 F CB -0.023 38.805 39.000 -0.287 0.000 0.978 50 F HN -0.024 nan 8.300 nan 0.000 0.474 51 E N -0.245 120.018 120.200 0.106 0.000 2.265 51 E HA -0.158 4.199 4.350 0.011 0.000 0.196 51 E C 1.883 178.469 176.600 -0.023 0.000 0.996 51 E CA 0.804 57.247 56.400 0.072 0.000 0.832 51 E CB -0.284 29.505 29.700 0.150 0.000 0.756 51 E HN 0.488 nan 8.360 nan 0.000 0.491 52 A N 0.221 123.014 122.820 -0.044 0.000 2.308 52 A HA 0.165 4.492 4.320 0.011 0.000 0.217 52 A C 0.927 178.458 177.584 -0.089 0.000 1.216 52 A CA -0.182 51.826 52.037 -0.049 0.000 0.864 52 A CB 0.071 19.056 19.000 -0.026 0.000 0.902 52 A HN 0.215 nan 8.150 nan 0.000 0.499 53 L N -0.966 120.158 121.223 -0.164 0.000 3.839 53 L HA -0.254 4.092 4.340 0.011 0.000 0.416 53 L C 0.014 176.819 176.870 -0.108 0.000 1.195 53 L CA 0.981 55.709 54.840 -0.187 0.000 0.946 53 L CB -2.429 39.542 42.059 -0.146 0.000 1.891 53 L HN 0.556 nan 8.230 nan 0.000 0.963 54 N N 0.297 118.945 118.700 -0.086 0.000 3.111 54 N HA 0.475 5.221 4.740 0.011 0.000 0.302 54 N C -0.279 175.197 175.510 -0.056 0.000 1.317 54 N CA -0.019 52.996 53.050 -0.058 0.000 1.151 54 N CB 0.222 38.682 38.487 -0.045 0.000 1.456 54 N HN 0.349 nan 8.380 nan 0.000 0.547 55 L N -0.818 120.366 121.223 -0.064 0.000 2.491 55 L HA 0.421 4.768 4.340 0.011 0.000 0.254 55 L C 0.163 177.011 176.870 -0.036 0.000 1.048 55 L CA -1.140 53.669 54.840 -0.052 0.000 0.855 55 L CB 1.756 43.778 42.059 -0.060 0.000 1.466 55 L HN 0.117 nan 8.230 nan 0.000 0.409 56 S N -0.532 115.157 115.700 -0.019 0.000 2.600 56 S HA 0.122 4.599 4.470 0.011 0.000 0.265 56 S C 0.729 175.350 174.600 0.036 0.000 1.325 56 S CA -0.226 57.987 58.200 0.022 0.000 1.002 56 S CB 0.603 63.819 63.200 0.026 0.000 0.921 56 S HN 0.566 nan 8.310 nan 0.000 0.554 57 F N 1.643 121.563 119.950 -0.050 0.000 2.171 57 F HA 0.008 4.542 4.527 0.011 0.000 0.300 57 F C 2.305 178.079 175.800 -0.043 0.000 1.090 57 F CA 1.832 59.799 58.000 -0.054 0.000 1.293 57 F CB -0.382 38.592 39.000 -0.044 0.000 1.013 57 F HN 0.787 nan 8.300 nan 0.000 0.486 58 K N 0.449 120.817 120.400 -0.052 0.000 2.063 58 K HA -0.279 4.048 4.320 0.011 0.000 0.208 58 K C 2.126 178.615 176.600 -0.185 0.000 1.048 58 K CA 2.011 58.214 56.287 -0.140 0.000 0.928 58 K CB -0.522 31.974 32.500 -0.006 0.000 0.713 58 K HN 0.498 nan 8.250 nan 0.000 0.442 59 N N -0.955 117.673 118.700 -0.119 0.000 2.171 59 N HA -0.110 4.636 4.740 0.011 0.000 0.184 59 N C 1.780 177.220 175.510 -0.117 0.000 1.021 59 N CA 0.703 53.696 53.050 -0.094 0.000 0.854 59 N CB 0.088 38.544 38.487 -0.051 0.000 0.994 59 N HN 0.131 nan 8.380 nan 0.000 0.426 60 M N 0.635 120.142 119.600 -0.155 0.000 2.149 60 M HA -0.099 4.387 4.480 0.011 0.000 0.261 60 M C 2.102 178.296 176.300 -0.178 0.000 1.064 60 M CA 1.198 56.412 55.300 -0.144 0.000 1.102 60 M CB -1.052 31.394 32.600 -0.256 0.000 1.369 60 M HN 0.119 nan 8.290 nan 0.000 0.408 61 S N 0.075 115.545 115.700 -0.384 0.000 2.383 61 S HA -0.127 4.350 4.470 0.011 0.000 0.227 61 S C 1.898 176.359 174.600 -0.232 0.000 1.026 61 S CA 1.166 59.123 58.200 -0.404 0.000 0.981 61 S CB -0.141 62.679 63.200 -0.634 0.000 0.818 61 S HN 0.447 nan 8.310 nan 0.000 0.472 62 K N 1.294 121.587 120.400 -0.179 0.000 2.025 62 K HA 0.002 4.329 4.320 0.011 0.000 0.207 62 K C 1.960 178.487 176.600 -0.121 0.000 1.049 62 K CA 1.063 57.280 56.287 -0.117 0.000 0.933 62 K CB -0.267 32.187 32.500 -0.076 0.000 0.714 62 K HN 0.294 nan 8.250 nan 0.000 0.438 63 L N 1.119 122.262 121.223 -0.134 0.000 2.141 63 L HA -0.124 4.222 4.340 0.011 0.000 0.209 63 L C 2.712 179.401 176.870 -0.301 0.000 1.094 63 L CA 1.067 55.758 54.840 -0.248 0.000 0.763 63 L CB -0.402 41.475 42.059 -0.302 0.000 0.908 63 L HN 0.273 nan 8.230 nan 0.000 0.437 64 K N 0.658 120.960 120.400 -0.163 0.000 2.032 64 K HA -0.180 4.147 4.320 0.011 0.000 0.209 64 K C -0.426 175.941 176.600 -0.389 0.000 1.048 64 K CA 1.548 57.638 56.287 -0.328 0.000 0.927 64 K CB -0.769 31.492 32.500 -0.398 0.000 0.712 64 K HN 0.142 nan 8.250 nan 0.000 0.441 65 P HA -0.179 nan 4.420 nan 0.000 0.215 65 P C 1.150 178.369 177.300 -0.136 0.000 1.153 65 P CA 1.033 64.024 63.100 -0.182 0.000 0.853 65 P CB 0.057 31.678 31.700 -0.131 0.000 0.788 66 L N -1.479 119.665 121.223 -0.133 0.000 2.027 66 L HA -0.096 4.250 4.340 0.011 0.000 0.206 66 L C 2.364 179.190 176.870 -0.074 0.000 1.074 66 L CA 1.761 56.552 54.840 -0.081 0.000 0.745 66 L CB -1.949 40.109 42.059 -0.002 0.000 0.898 66 L HN 0.058 nan 8.230 nan 0.000 0.433 67 L N -0.523 120.618 121.223 -0.136 0.000 2.291 67 L HA -0.152 4.194 4.340 0.011 0.000 0.214 67 L C 2.442 179.530 176.870 0.364 0.000 1.120 67 L CA 0.586 55.446 54.840 0.033 0.000 0.799 67 L CB -0.286 41.526 42.059 -0.411 0.000 0.925 67 L HN 0.367 nan 8.230 nan 0.000 0.446 68 E N 0.532 120.868 120.200 0.226 0.000 2.152 68 E HA -0.191 4.165 4.350 0.011 0.000 0.192 68 E C 2.043 178.719 176.600 0.127 0.000 0.983 68 E CA 0.779 57.368 56.400 0.315 0.000 0.818 68 E CB 0.252 30.022 29.700 0.117 0.000 0.758 68 E HN 0.375 nan 8.360 nan 0.000 0.467 69 K N -0.318 120.046 120.400 -0.060 0.000 2.057 69 K HA -0.183 4.143 4.320 0.011 0.000 0.207 69 K C 1.784 178.239 176.600 -0.243 0.000 1.049 69 K CA 1.396 57.516 56.287 -0.277 0.000 0.931 69 K CB -0.302 31.805 32.500 -0.655 0.000 0.714 69 K HN 0.274 nan 8.250 nan 0.000 0.440 70 W N 1.719 122.876 121.300 -0.239 0.000 2.355 70 W HA -0.220 4.454 4.660 0.023 0.000 0.309 70 W C 1.823 178.370 176.519 0.046 0.000 1.206 70 W CA 1.016 58.388 57.345 0.044 0.000 1.284 70 W CB -0.393 29.165 29.460 0.164 0.000 1.145 70 W HN -0.020 nan 8.180 nan 0.000 0.502 71 L N 1.827 123.160 121.223 0.182 0.000 1.989 71 L HA -0.286 4.060 4.340 0.011 0.000 0.211 71 L C 2.131 178.877 176.870 -0.206 0.000 1.071 71 L CA 2.353 57.151 54.840 -0.071 0.000 0.749 71 L CB -1.418 40.777 42.059 0.226 0.000 0.890 71 L HN -0.016 nan 8.230 nan 0.000 0.431 72 N N -0.078 118.579 118.700 -0.072 0.000 2.018 72 N HA -0.250 4.496 4.740 0.011 0.000 0.196 72 N C 1.725 177.153 175.510 -0.138 0.000 1.043 72 N CA 1.812 54.818 53.050 -0.073 0.000 0.856 72 N CB -0.793 37.678 38.487 -0.027 0.000 1.042 72 N HN 0.471 nan 8.380 nan 0.000 0.423 73 D N 0.671 120.980 120.400 -0.152 0.000 2.144 73 D HA -0.054 4.593 4.640 0.011 0.000 0.199 73 D C 1.472 177.617 176.300 -0.258 0.000 0.984 73 D CA 0.930 54.849 54.000 -0.135 0.000 0.834 73 D CB 0.007 40.812 40.800 0.009 0.000 0.955 73 D HN 0.226 nan 8.370 nan 0.000 0.465 74 A N 0.724 123.221 122.820 -0.539 0.000 2.125 74 A HA -0.109 4.217 4.320 0.011 0.000 0.219 74 A C 1.108 178.519 177.584 -0.289 0.000 1.156 74 A CA 0.804 52.492 52.037 -0.581 0.000 0.671 74 A CB -0.070 18.180 19.000 -1.250 0.000 0.794 74 A HN 0.187 nan 8.150 nan 0.000 0.459 105 R N 1.001 121.509 120.500 0.014 0.000 2.756 105 R HA 0.481 4.827 4.340 0.011 0.000 0.264 105 R C 0.725 177.036 176.300 0.018 0.000 1.026 105 R CA 0.837 56.948 56.100 0.017 0.000 1.121 105 R CB 0.543 30.852 30.300 0.015 0.000 0.999 105 R HN 0.957 nan 8.270 nan 0.000 0.449 106 T N -2.454 112.114 114.554 0.024 0.000 2.876 106 T HA 0.474 4.831 4.350 0.011 0.000 0.289 106 T C -0.411 174.305 174.700 0.027 0.000 1.014 106 T CA -0.893 61.220 62.100 0.023 0.000 0.986 106 T CB 1.872 70.755 68.868 0.024 0.000 1.021 106 T HN 0.290 nan 8.240 nan 0.000 0.458 107 S N 2.416 118.128 115.700 0.021 0.000 2.429 107 S HA 0.548 5.024 4.470 0.011 0.000 0.302 107 S C 0.000 174.612 174.600 0.019 0.000 1.115 107 S CA -0.928 57.285 58.200 0.023 0.000 1.095 107 S CB -0.379 62.831 63.200 0.016 0.000 0.987 107 S HN 0.630 nan 8.310 nan 0.000 0.474 108 I N 3.682 124.268 120.570 0.027 0.000 2.529 108 I HA 0.223 4.399 4.170 0.011 0.000 0.284 108 I C 0.695 176.809 176.117 -0.005 0.000 1.082 108 I CA -0.480 60.824 61.300 0.007 0.000 1.406 108 I CB 0.714 38.722 38.000 0.013 0.000 1.405 108 I HN 0.567 nan 8.210 nan 0.000 0.548 109 E N 3.675 123.861 120.200 -0.023 0.000 2.398 109 E HA 0.023 4.379 4.350 0.011 0.000 0.263 109 E C 0.906 177.490 176.600 -0.028 0.000 1.046 109 E CA 0.273 56.660 56.400 -0.023 0.000 0.908 109 E CB 0.861 30.545 29.700 -0.027 0.000 0.963 109 E HN 0.599 nan 8.360 nan 0.000 0.431 110 T N 3.279 117.823 114.554 -0.017 0.000 2.699 110 T HA -0.194 4.163 4.350 0.011 0.000 0.268 110 T C 1.319 176.003 174.700 -0.026 0.000 1.036 110 T CA 1.683 63.775 62.100 -0.014 0.000 1.147 110 T CB -0.290 68.575 68.868 -0.006 0.000 0.862 110 T HN 0.593 nan 8.240 nan 0.000 0.446 111 N N 1.759 120.440 118.700 -0.031 0.000 2.216 111 N HA -0.031 4.715 4.740 0.011 0.000 0.183 111 N C 1.956 177.427 175.510 -0.066 0.000 1.017 111 N CA 0.974 54.001 53.050 -0.038 0.000 0.861 111 N CB -0.506 37.963 38.487 -0.030 0.000 0.986 111 N HN 0.395 nan 8.380 nan 0.000 0.428 112 I N 1.165 121.685 120.570 -0.084 0.000 2.286 112 I HA -0.191 3.985 4.170 0.011 0.000 0.248 112 I C 2.688 178.674 176.117 -0.217 0.000 1.115 112 I CA 0.924 62.141 61.300 -0.137 0.000 1.392 112 I CB -0.262 37.658 38.000 -0.132 0.000 1.065 112 I HN 0.038 nan 8.210 nan 0.000 0.418 113 R N 0.869 121.268 120.500 -0.168 0.000 2.082 113 R HA -0.170 4.176 4.340 0.011 0.000 0.234 113 R C 2.451 178.667 176.300 -0.141 0.000 1.136 113 R CA 2.237 58.237 56.100 -0.166 0.000 0.935 113 R CB -0.977 29.311 30.300 -0.020 0.000 0.842 113 R HN 0.377 nan 8.270 nan 0.000 0.430 114 V N -0.649 119.225 119.914 -0.067 0.000 2.278 114 V HA -0.269 3.858 4.120 0.011 0.000 0.251 114 V C 2.397 178.458 176.094 -0.055 0.000 1.062 114 V CA 2.024 64.304 62.300 -0.032 0.000 1.038 114 V CB -1.365 30.448 31.823 -0.016 0.000 0.646 114 V HN 0.378 nan 8.190 nan 0.000 0.447 115 A N 0.662 123.428 122.820 -0.090 0.000 1.902 115 A HA -0.078 4.249 4.320 0.011 0.000 0.217 115 A C 2.296 179.799 177.584 -0.135 0.000 1.181 115 A CA 2.216 54.203 52.037 -0.084 0.000 0.623 115 A CB -0.730 18.219 19.000 -0.086 0.000 0.818 115 A HN 0.576 nan 8.150 nan 0.000 0.443 116 L N -0.557 120.470 121.223 -0.327 0.000 2.042 116 L HA -0.215 4.131 4.340 0.011 0.000 0.210 116 L C 2.728 179.383 176.870 -0.357 0.000 1.076 116 L CA 1.468 55.914 54.840 -0.656 0.000 0.749 116 L CB -0.549 40.561 42.059 -1.582 0.000 0.893 116 L HN 0.372 nan 8.230 nan 0.000 0.432 117 E N 0.426 120.565 120.200 -0.101 0.000 2.077 117 E HA -0.243 4.114 4.350 0.011 0.000 0.193 117 E C 2.473 179.206 176.600 0.221 0.000 0.989 117 E CA 1.806 58.340 56.400 0.223 0.000 0.800 117 E CB -0.269 29.539 29.700 0.181 0.000 0.746 117 E HN 0.520 nan 8.360 nan 0.000 0.452 118 K N 1.196 121.661 120.400 0.109 0.000 2.032 118 K HA -0.149 4.177 4.320 0.011 0.000 0.209 118 K C 2.257 178.943 176.600 0.144 0.000 1.048 118 K CA 1.838 58.187 56.287 0.102 0.000 0.927 118 K CB -1.290 31.241 32.500 0.051 0.000 0.712 118 K HN 0.145 nan 8.250 nan 0.000 0.441 119 S N -0.563 115.235 115.700 0.163 0.000 2.353 119 S HA -0.150 4.327 4.470 0.011 0.000 0.222 119 S C 1.820 176.652 174.600 0.387 0.000 1.035 119 S CA 1.664 60.016 58.200 0.254 0.000 1.025 119 S CB -0.535 62.867 63.200 0.337 0.000 0.902 119 S HN 0.581 nan 8.310 nan 0.000 0.440 120 F N 2.572 122.734 119.950 0.353 0.000 2.115 120 F HA -0.231 4.305 4.527 0.015 0.000 0.300 120 F C 2.816 178.762 175.800 0.244 0.000 1.092 120 F CA 2.574 60.825 58.000 0.417 0.000 1.245 120 F CB -1.006 38.184 39.000 0.317 0.000 0.995 120 F HN 0.329 nan 8.300 nan 0.000 0.481 121 M N -0.230 119.454 119.600 0.140 0.000 2.080 121 M HA -0.218 4.268 4.480 0.011 0.000 0.260 121 M C 2.149 178.426 176.300 -0.039 0.000 1.068 121 M CA 2.556 57.859 55.300 0.005 0.000 1.109 121 M CB -1.617 31.030 32.600 0.077 0.000 1.342 121 M HN 0.427 nan 8.290 nan 0.000 0.405 122 E N 0.334 120.548 120.200 0.023 0.000 2.006 122 E HA -0.075 4.282 4.350 0.011 0.000 0.192 122 E C 0.426 177.010 176.600 -0.026 0.000 0.993 122 E CA 1.141 57.545 56.400 0.007 0.000 0.808 122 E CB -0.016 29.704 29.700 0.035 0.000 0.764 122 E HN 0.702 nan 8.360 nan 0.000 0.449 123 N N -0.121 118.579 118.700 -0.000 0.000 2.461 123 N HA 0.051 4.798 4.740 0.011 0.000 0.284 123 N C -0.192 175.311 175.510 -0.012 0.000 1.049 123 N CA -0.030 53.001 53.050 -0.032 0.000 0.889 123 N CB 1.598 40.066 38.487 -0.031 0.000 1.365 123 N HN -0.003 nan 8.380 nan 0.000 0.499 124 Q N 1.819 121.534 119.800 -0.142 0.000 2.172 124 Q HA -0.001 4.346 4.340 0.011 0.000 0.200 124 Q C 0.097 176.224 176.000 0.212 0.000 0.964 124 Q CA 1.167 56.879 55.803 -0.152 0.000 0.855 124 Q CB 0.198 28.764 28.738 -0.286 0.000 0.918 124 Q HN 0.611 nan 8.270 nan 0.000 0.444 125 K N 2.010 122.443 120.400 0.056 0.000 2.682 125 K HA 0.283 4.610 4.320 0.011 0.000 0.189 125 K C -2.783 173.767 176.600 -0.084 0.000 1.062 125 K CA -1.567 54.737 56.287 0.029 0.000 0.997 125 K CB 0.249 32.773 32.500 0.041 0.000 1.405 125 K HN 0.082 nan 8.250 nan 0.000 0.588 126 P HA 0.104 nan 4.420 nan 0.000 0.271 126 P C 0.387 177.586 177.300 -0.169 0.000 1.218 126 P CA 0.233 63.182 63.100 -0.252 0.000 0.780 126 P CB 1.066 32.483 31.700 -0.473 0.000 0.901 127 T N -1.683 112.806 114.554 -0.107 0.000 2.788 127 T HA 0.052 4.409 4.350 0.011 0.000 0.287 127 T C 1.503 176.167 174.700 -0.060 0.000 1.007 127 T CA -0.014 62.047 62.100 -0.065 0.000 1.005 127 T CB 0.245 69.087 68.868 -0.043 0.000 1.012 127 T HN 0.327 nan 8.240 nan 0.000 0.530 128 S N 0.503 116.184 115.700 -0.032 0.000 2.387 128 S HA -0.158 4.319 4.470 0.011 0.000 0.230 128 S C 2.414 177.001 174.600 -0.022 0.000 1.035 128 S CA 2.194 60.383 58.200 -0.019 0.000 1.014 128 S CB -1.173 62.023 63.200 -0.007 0.000 0.836 128 S HN 0.925 nan 8.310 nan 0.000 0.466 129 E N 1.325 121.510 120.200 -0.025 0.000 2.028 129 E HA -0.137 4.219 4.350 0.011 0.000 0.190 129 E C 1.682 178.263 176.600 -0.032 0.000 0.984 129 E CA 1.498 57.884 56.400 -0.023 0.000 0.800 129 E CB -1.190 28.498 29.700 -0.020 0.000 0.758 129 E HN 0.706 nan 8.360 nan 0.000 0.448 130 D N 0.480 120.849 120.400 -0.050 0.000 2.106 130 D HA -0.140 4.507 4.640 0.011 0.000 0.191 130 D C 2.113 178.370 176.300 -0.071 0.000 0.997 130 D CA 1.471 55.432 54.000 -0.066 0.000 0.834 130 D CB -0.386 40.352 40.800 -0.103 0.000 0.956 130 D HN 0.487 nan 8.370 nan 0.000 0.448 131 I N 1.200 121.716 120.570 -0.090 0.000 2.118 131 I HA -0.295 3.882 4.170 0.011 0.000 0.241 131 I C 2.423 178.536 176.117 -0.007 0.000 1.070 131 I CA 1.431 62.693 61.300 -0.063 0.000 1.327 131 I CB -0.520 37.451 38.000 -0.049 0.000 1.034 131 I HN 0.013 nan 8.210 nan 0.000 0.405 132 T N 1.280 115.830 114.554 -0.006 0.000 2.759 132 T HA -0.219 4.138 4.350 0.011 0.000 0.269 132 T C 2.211 176.913 174.700 0.003 0.000 1.042 132 T CA 1.970 64.073 62.100 0.005 0.000 1.140 132 T CB -1.010 67.858 68.868 0.001 0.000 0.864 132 T HN 0.422 nan 8.240 nan 0.000 0.455 133 L N 1.414 122.634 121.223 -0.005 0.000 1.961 133 L HA 0.082 4.429 4.340 0.011 0.000 0.210 133 L C 2.684 179.556 176.870 0.003 0.000 1.072 133 L CA 2.067 56.905 54.840 -0.004 0.000 0.749 133 L CB -1.856 40.197 42.059 -0.010 0.000 0.889 133 L HN 0.420 nan 8.230 nan 0.000 0.432 134 I N 0.385 120.959 120.570 0.006 0.000 2.236 134 I HA -0.336 3.840 4.170 0.011 0.000 0.249 134 I C 2.971 179.102 176.117 0.022 0.000 1.102 134 I CA 1.427 62.741 61.300 0.023 0.000 1.365 134 I CB -0.667 37.366 38.000 0.055 0.000 1.051 134 I HN 0.530 nan 8.210 nan 0.000 0.420 135 A N 0.829 123.665 122.820 0.026 0.000 1.832 135 A HA -0.231 4.095 4.320 0.011 0.000 0.214 135 A C 2.519 180.108 177.584 0.008 0.000 1.200 135 A CA 2.404 54.454 52.037 0.022 0.000 0.610 135 A CB -1.268 17.749 19.000 0.029 0.000 0.842 135 A HN 0.406 nan 8.150 nan 0.000 0.444 136 E N -0.114 120.090 120.200 0.007 0.000 2.070 136 E HA -0.342 4.014 4.350 0.011 0.000 0.197 136 E C 2.002 178.601 176.600 -0.002 0.000 1.004 136 E CA 2.319 58.720 56.400 0.002 0.000 0.805 136 E CB -1.094 28.607 29.700 0.002 0.000 0.744 136 E HN 0.871 nan 8.360 nan 0.000 0.451 137 Q N 0.177 119.977 119.800 -0.001 0.000 2.173 137 Q HA -0.121 4.225 4.340 0.011 0.000 0.208 137 Q C 1.931 177.925 176.000 -0.011 0.000 0.989 137 Q CA 2.389 58.189 55.803 -0.005 0.000 0.872 137 Q CB -0.408 28.329 28.738 -0.002 0.000 0.909 137 Q HN 0.581 nan 8.270 nan 0.000 0.420 138 L N 0.071 121.285 121.223 -0.014 0.000 2.585 138 L HA 0.170 4.517 4.340 0.011 0.000 0.226 138 L C 0.369 177.226 176.870 -0.022 0.000 1.113 138 L CA 0.200 55.024 54.840 -0.027 0.000 0.876 138 L CB -0.306 41.725 42.059 -0.046 0.000 1.072 138 L HN 0.527 nan 8.230 nan 0.000 0.468 139 N N 1.721 120.414 118.700 -0.012 0.000 2.648 139 N HA -0.163 4.583 4.740 0.011 0.000 0.265 139 N C -0.857 174.648 175.510 -0.009 0.000 1.100 139 N CA 0.263 53.308 53.050 -0.008 0.000 0.715 139 N CB -0.169 38.312 38.487 -0.009 0.000 0.881 139 N HN 0.128 nan 8.380 nan 0.000 0.548 140 M N 1.099 120.697 119.600 -0.004 0.000 2.484 140 M HA 0.241 4.727 4.480 0.011 0.000 0.289 140 M C 0.033 176.341 176.300 0.013 0.000 1.206 140 M CA -0.526 54.774 55.300 -0.000 0.000 0.892 140 M CB 1.680 34.273 32.600 -0.011 0.000 1.712 140 M HN 0.163 nan 8.290 nan 0.000 0.462 141 E N 1.626 121.838 120.200 0.019 0.000 2.413 141 E HA 0.110 4.466 4.350 0.011 0.000 0.263 141 E C 0.926 177.550 176.600 0.040 0.000 1.015 141 E CA 0.631 57.047 56.400 0.026 0.000 0.916 141 E CB 1.224 30.941 29.700 0.027 0.000 0.947 141 E HN 0.763 nan 8.360 nan 0.000 0.440 142 K N 3.870 124.294 120.400 0.038 0.000 2.009 142 K HA -0.259 4.067 4.320 0.011 0.000 0.210 142 K C 1.801 178.442 176.600 0.069 0.000 1.049 142 K CA 2.182 58.499 56.287 0.049 0.000 0.929 142 K CB -0.790 31.731 32.500 0.036 0.000 0.714 142 K HN 0.638 nan 8.250 nan 0.000 0.440 143 E N 0.500 120.735 120.200 0.059 0.000 2.130 143 E HA -0.125 4.231 4.350 0.011 0.000 0.196 143 E C 1.898 178.552 176.600 0.089 0.000 0.998 143 E CA 1.528 57.968 56.400 0.067 0.000 0.806 143 E CB -0.511 29.218 29.700 0.049 0.000 0.738 143 E HN 0.264 nan 8.360 nan 0.000 0.459 144 V N 0.618 120.583 119.914 0.085 0.000 2.407 144 V HA -0.239 3.888 4.120 0.011 0.000 0.248 144 V C 2.230 178.423 176.094 0.164 0.000 1.055 144 V CA 1.494 63.857 62.300 0.104 0.000 1.049 144 V CB -0.393 31.475 31.823 0.075 0.000 0.662 144 V HN 0.346 nan 8.190 nan 0.000 0.455 145 I N -0.267 120.400 120.570 0.163 0.000 2.286 145 I HA -0.135 4.042 4.170 0.011 0.000 0.245 145 I C 2.548 178.888 176.117 0.371 0.000 1.104 145 I CA 1.403 62.853 61.300 0.251 0.000 1.397 145 I CB -1.190 36.925 38.000 0.191 0.000 1.072 145 I HN 0.319 nan 8.210 nan 0.000 0.417 146 R N 0.918 121.565 120.500 0.246 0.000 2.081 146 R HA -0.136 4.211 4.340 0.011 0.000 0.235 146 R C 2.278 178.724 176.300 0.243 0.000 1.131 146 R CA 1.459 57.696 56.100 0.228 0.000 0.960 146 R CB -0.066 30.311 30.300 0.128 0.000 0.856 146 R HN 0.148 nan 8.270 nan 0.000 0.436 147 V N -0.212 119.815 119.914 0.188 0.000 2.427 147 V HA -0.227 3.900 4.120 0.011 0.000 0.248 147 V C 1.841 178.010 176.094 0.125 0.000 1.051 147 V CA 1.764 64.142 62.300 0.130 0.000 1.048 147 V CB -0.585 31.293 31.823 0.092 0.000 0.666 147 V HN 0.527 nan 8.190 nan 0.000 0.456 148 W N 0.124 121.437 121.300 0.023 0.000 2.358 148 W HA -0.201 4.465 4.660 0.010 0.000 0.303 148 W C 2.133 178.550 176.519 -0.170 0.000 1.208 148 W CA 1.591 58.882 57.345 -0.091 0.000 1.274 148 W CB -0.338 29.040 29.460 -0.136 0.000 1.138 148 W HN 0.248 nan 8.180 nan 0.000 0.515 149 F N -0.232 119.887 119.950 0.281 0.000 2.186 149 F HA -0.175 4.360 4.527 0.013 0.000 0.299 149 F C 2.907 178.681 175.800 -0.043 0.000 1.090 149 F CA 1.864 59.961 58.000 0.160 0.000 1.307 149 F CB -1.157 38.020 39.000 0.295 0.000 1.019 149 F HN -0.181 nan 8.300 nan 0.000 0.489 150 S N 0.088 115.873 115.700 0.142 0.000 2.356 150 S HA -0.191 4.285 4.470 0.011 0.000 0.223 150 S C 2.114 176.654 174.600 -0.100 0.000 1.032 150 S CA 1.588 59.816 58.200 0.046 0.000 1.005 150 S CB -0.345 62.885 63.200 0.050 0.000 0.867 150 S HN 0.314 nan 8.310 nan 0.000 0.449 151 N N 1.034 119.607 118.700 -0.211 0.000 2.166 151 N HA -0.063 4.684 4.740 0.011 0.000 0.186 151 N C 1.866 177.094 175.510 -0.470 0.000 1.019 151 N CA 0.917 53.781 53.050 -0.309 0.000 0.856 151 N CB -0.488 37.790 38.487 -0.349 0.000 0.993 151 N HN 0.321 nan 8.380 nan 0.000 0.426 152 R N 1.498 121.546 120.500 -0.753 0.000 2.092 152 R HA 0.127 4.473 4.340 0.011 0.000 0.231 152 R C 2.033 177.959 176.300 -0.623 0.000 1.119 152 R CA 1.146 56.633 56.100 -1.021 0.000 0.970 152 R CB -0.096 29.104 30.300 -1.833 0.000 0.864 152 R HN 0.157 nan 8.270 nan 0.000 0.440 153 R N -0.199 120.150 120.500 -0.251 0.000 2.092 153 R HA -0.100 4.246 4.340 0.011 0.000 0.231 153 R C 2.323 178.618 176.300 -0.009 0.000 1.119 153 R CA 1.746 57.883 56.100 0.062 0.000 0.970 153 R CB -0.174 30.224 30.300 0.163 0.000 0.864 153 R HN 0.418 nan 8.270 nan 0.000 0.440 154 Q N 0.486 120.237 119.800 -0.081 0.000 2.046 154 Q HA -0.163 4.183 4.340 0.011 0.000 0.200 154 Q C 2.081 178.031 176.000 -0.084 0.000 0.975 154 Q CA 1.369 57.132 55.803 -0.067 0.000 0.836 154 Q CB -0.083 28.606 28.738 -0.081 0.000 0.896 154 Q HN 0.208 nan 8.270 nan 0.000 0.428 155 K N 0.880 121.188 120.400 -0.152 0.000 2.147 155 K HA -0.233 4.094 4.320 0.011 0.000 0.205 155 K C 1.823 178.373 176.600 -0.082 0.000 1.049 155 K CA 1.401 57.603 56.287 -0.142 0.000 0.936 155 K CB 0.102 32.466 32.500 -0.226 0.000 0.722 155 K HN -0.023 nan 8.250 nan 0.000 0.446 156 E N 1.082 121.250 120.200 -0.054 0.000 2.268 156 E HA -0.101 4.256 4.350 0.011 0.000 0.195 156 E C 1.023 177.644 176.600 0.036 0.000 0.995 156 E CA 1.290 57.713 56.400 0.038 0.000 0.836 156 E CB 0.193 29.997 29.700 0.173 0.000 0.763 156 E HN 0.270 nan 8.360 nan 0.000 0.491 157 K N -0.008 120.405 120.400 0.020 0.000 2.426 157 K HA 0.109 4.435 4.320 0.011 0.000 0.193 157 K C 0.351 176.960 176.600 0.016 0.000 1.028 157 K CA -0.072 56.230 56.287 0.025 0.000 1.047 157 K CB 0.294 32.811 32.500 0.027 0.000 0.821 157 K HN -0.017 nan 8.250 nan 0.000 0.513 158 R N 0.814 121.312 120.500 -0.004 0.000 2.641 158 R HA 0.128 4.475 4.340 0.011 0.000 0.269 158 R C 1.426 177.725 176.300 -0.002 0.000 1.074 158 R CA -0.184 55.910 56.100 -0.010 0.000 1.133 158 R CB 0.499 30.780 30.300 -0.031 0.000 1.029 158 R HN 0.007 nan 8.270 nan 0.000 0.488 159 I N 0.770 121.339 120.570 -0.002 0.000 2.163 159 I HA -0.247 3.929 4.170 0.011 0.000 0.240 159 I C 0.737 176.845 176.117 -0.015 0.000 1.081 159 I CA 1.365 62.664 61.300 -0.001 0.000 1.353 159 I CB -0.139 37.860 38.000 -0.002 0.000 1.054 159 I HN 0.520 nan 8.210 nan 0.000 0.407 160 N N 0.000 118.684 118.700 -0.027 0.000 1.763 160 N HA 0.000 4.746 4.740 0.011 0.000 0.220 160 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 160 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 160 N HN 0.000 nan 8.380 nan 0.000 0.667