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 1i21_1_M DATA FIRST_RESID 2 DATA SEQUENCE SLPDGFYIRR XEEGDLEQVT ETLKVLTTVG TITPESFCKL IKYWNEATVW DATA SEQUENCE NDNXXKKIXQ YNPXVIVDKR TETVAATGNI IIERKIIHEL GLCGHIEDIA DATA SEQUENCE VNSKYQGQGL GKLLIDQLVT IGFDYGCYKI ILDCDEKNVK FYEKCGFSNA DATA SEQUENCE GVEXQIR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.677 174.600 0.128 0.000 1.055 2 S CA 0.000 58.283 58.200 0.138 0.000 1.107 2 S CB 0.000 63.248 63.200 0.080 0.000 0.593 3 L N 2.498 123.820 121.223 0.166 0.000 2.283 3 L HA 0.684 5.024 4.340 0.000 0.000 0.259 3 L C -2.160 174.811 176.870 0.169 0.000 1.027 3 L CA -2.463 52.462 54.840 0.140 0.000 0.828 3 L CB 1.766 43.905 42.059 0.133 0.000 1.380 3 L HN 0.424 nan 8.230 nan 0.000 0.425 4 P HA 0.084 nan 4.420 nan 0.000 0.272 4 P C -1.056 176.405 177.300 0.268 0.000 1.223 4 P CA 0.123 63.318 63.100 0.158 0.000 0.784 4 P CB 0.548 32.316 31.700 0.114 0.000 0.923 5 D N 0.402 120.912 120.400 0.183 0.000 2.835 5 D HA -0.117 4.524 4.640 0.000 0.000 0.230 5 D C 0.951 177.225 176.300 -0.042 0.000 1.130 5 D CA 1.957 56.046 54.000 0.149 0.000 0.738 5 D CB -2.028 38.940 40.800 0.280 0.000 1.090 5 D HN 0.851 nan 8.370 nan 0.000 0.433 6 G N -1.344 107.424 108.800 -0.052 0.000 2.149 6 G HA2 -0.268 3.693 3.960 0.000 0.000 0.235 6 G HA3 -0.268 3.693 3.960 0.000 0.000 0.235 6 G C 0.077 174.786 174.900 -0.319 0.000 1.018 6 G CA 0.163 45.145 45.100 -0.197 0.000 0.728 6 G HN 0.460 nan 8.290 nan 0.000 0.508 7 F N -0.820 119.180 119.950 0.083 0.000 2.618 7 F HA 0.845 5.372 4.527 0.000 0.000 0.332 7 F C 0.276 176.175 175.800 0.165 0.000 1.061 7 F CA -1.006 57.030 58.000 0.060 0.000 0.974 7 F CB 1.749 40.740 39.000 -0.016 0.000 1.310 7 F HN 0.334 nan 8.300 nan 0.000 0.491 8 Y N 0.018 120.441 120.300 0.204 0.000 2.624 8 Y HA 0.736 5.286 4.550 0.000 0.000 0.334 8 Y C -2.094 173.849 175.900 0.071 0.000 1.155 8 Y CA -1.697 56.464 58.100 0.102 0.000 1.046 8 Y CB 1.202 39.701 38.460 0.064 0.000 1.316 8 Y HN 0.648 nan 8.280 nan 0.000 0.457 9 I N 3.507 124.199 120.570 0.202 0.000 2.569 9 I HA 0.782 4.952 4.170 0.000 0.000 0.296 9 I C -1.177 175.036 176.117 0.161 0.000 1.028 9 I CA -0.981 60.353 61.300 0.057 0.000 1.082 9 I CB 1.684 39.698 38.000 0.023 0.000 1.264 9 I HN 1.014 nan 8.210 nan 0.000 0.429 10 R N 4.947 125.502 120.500 0.092 0.000 2.733 10 R HA 0.563 4.903 4.340 0.000 0.000 0.272 10 R C -1.263 175.083 176.300 0.076 0.000 1.029 10 R CA -1.085 55.092 56.100 0.127 0.000 0.888 10 R CB 1.084 31.524 30.300 0.232 0.000 1.251 10 R HN 0.502 nan 8.270 nan 0.000 0.464 14 E N 0.483 120.747 120.200 0.106 0.000 2.130 14 E HA -0.186 4.164 4.350 0.000 0.000 0.196 14 E C 1.665 178.441 176.600 0.292 0.000 0.998 14 E CA 1.423 57.928 56.400 0.176 0.000 0.806 14 E CB -0.113 29.636 29.700 0.082 0.000 0.738 14 E HN 0.628 nan 8.360 nan 0.000 0.459 15 G N 0.968 109.876 108.800 0.179 0.000 2.598 15 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 15 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 15 G C 0.923 175.897 174.900 0.123 0.000 1.131 15 G CA 0.344 45.524 45.100 0.133 0.000 0.785 15 G HN 0.129 nan 8.290 nan 0.000 0.539 16 D N 0.299 120.808 120.400 0.182 0.000 2.371 16 D HA -0.052 4.588 4.640 0.000 0.000 0.221 16 D C 2.326 178.646 176.300 0.032 0.000 0.986 16 D CA -0.075 54.004 54.000 0.131 0.000 0.899 16 D CB 0.147 41.050 40.800 0.171 0.000 0.902 16 D HN 0.236 nan 8.370 nan 0.000 0.530 17 L N 2.068 123.234 121.223 -0.094 0.000 2.012 17 L HA -0.337 4.004 4.340 0.000 0.000 0.236 17 L C 1.803 178.471 176.870 -0.336 0.000 1.099 17 L CA 2.117 56.581 54.840 -0.626 0.000 0.821 17 L CB -0.925 40.698 42.059 -0.727 0.000 0.918 17 L HN -0.169 nan 8.230 nan 0.000 0.445 18 E N -0.462 119.622 120.200 -0.193 0.000 2.097 18 E HA -0.263 4.087 4.350 0.000 0.000 0.196 18 E C 2.224 178.782 176.600 -0.071 0.000 1.000 18 E CA 2.004 58.335 56.400 -0.116 0.000 0.804 18 E CB -0.343 29.316 29.700 -0.067 0.000 0.740 18 E HN 0.715 nan 8.360 nan 0.000 0.454 19 Q N -0.183 119.593 119.800 -0.041 0.000 2.083 19 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 19 Q C 2.303 178.300 176.000 -0.005 0.000 0.969 19 Q CA 1.159 56.958 55.803 -0.007 0.000 0.838 19 Q CB -0.004 28.742 28.738 0.012 0.000 0.900 19 Q HN 0.153 nan 8.270 nan 0.000 0.436 20 V N 1.287 121.195 119.914 -0.011 0.000 2.295 20 V HA -0.272 3.848 4.120 0.000 0.000 0.246 20 V C 2.630 178.723 176.094 -0.001 0.000 1.049 20 V CA 2.257 64.570 62.300 0.021 0.000 1.024 20 V CB -1.049 30.829 31.823 0.091 0.000 0.648 20 V HN 0.624 nan 8.190 nan 0.000 0.447 21 T N -1.638 112.881 114.554 -0.059 0.000 2.788 21 T HA -0.263 4.087 4.350 0.000 0.000 0.268 21 T C 1.770 176.458 174.700 -0.020 0.000 1.044 21 T CA 1.694 63.767 62.100 -0.046 0.000 1.139 21 T CB -0.420 68.396 68.868 -0.088 0.000 0.867 21 T HN 0.619 nan 8.240 nan 0.000 0.454 22 E N 0.909 121.097 120.200 -0.019 0.000 2.153 22 E HA -0.195 4.156 4.350 0.000 0.000 0.194 22 E C 2.286 178.894 176.600 0.013 0.000 0.988 22 E CA 1.609 58.008 56.400 -0.002 0.000 0.811 22 E CB -0.297 29.405 29.700 0.004 0.000 0.746 22 E HN 0.673 nan 8.360 nan 0.000 0.466 23 T N -0.678 113.887 114.554 0.018 0.000 3.014 23 T HA 0.009 4.359 4.350 0.000 0.000 0.263 23 T C 1.915 176.627 174.700 0.019 0.000 1.078 23 T CA 0.377 62.492 62.100 0.025 0.000 1.135 23 T CB -0.105 68.779 68.868 0.026 0.000 0.895 23 T HN 0.171 nan 8.240 nan 0.000 0.480 24 L N 0.986 122.222 121.223 0.022 0.000 2.376 24 L HA 0.088 4.428 4.340 0.000 0.000 0.219 24 L C 2.635 179.516 176.870 0.019 0.000 1.133 24 L CA 1.228 56.085 54.840 0.027 0.000 0.816 24 L CB -0.370 41.716 42.059 0.044 0.000 0.933 24 L HN 0.448 nan 8.230 nan 0.000 0.449 25 K N -0.469 119.938 120.400 0.012 0.000 2.280 25 K HA -0.133 4.188 4.320 0.000 0.000 0.202 25 K C 1.828 178.431 176.600 0.005 0.000 1.047 25 K CA 1.122 57.414 56.287 0.007 0.000 0.942 25 K CB -0.487 32.014 32.500 0.002 0.000 0.739 25 K HN 0.101 nan 8.250 nan 0.000 0.457 26 V N 0.782 120.699 119.914 0.004 0.000 2.759 26 V HA -0.143 3.977 4.120 0.000 0.000 0.256 26 V C 1.796 177.888 176.094 -0.003 0.000 1.080 26 V CA 1.230 63.528 62.300 -0.003 0.000 1.101 26 V CB -0.128 31.691 31.823 -0.007 0.000 0.698 26 V HN 0.457 nan 8.190 nan 0.000 0.477 27 L N -0.929 120.296 121.223 0.004 0.000 2.200 27 L HA 0.306 4.646 4.340 0.000 0.000 0.200 27 L C 0.905 177.783 176.870 0.012 0.000 1.072 27 L CA 1.785 56.631 54.840 0.009 0.000 0.787 27 L CB 0.326 42.395 42.059 0.017 0.000 0.957 27 L HN 0.446 nan 8.230 nan 0.000 0.459 28 T N -2.292 112.271 114.554 0.015 0.000 2.693 28 T HA 0.266 4.616 4.350 0.000 0.000 0.304 28 T C -0.918 173.791 174.700 0.015 0.000 1.471 28 T CA -0.233 61.877 62.100 0.016 0.000 0.993 28 T CB 1.000 69.881 68.868 0.022 0.000 1.554 28 T HN 0.126 nan 8.240 nan 0.000 0.496 29 T N 0.615 115.177 114.554 0.014 0.000 2.799 29 T HA 0.380 4.730 4.350 0.000 0.000 0.296 29 T C 1.183 175.893 174.700 0.016 0.000 0.947 29 T CA -0.511 61.595 62.100 0.011 0.000 1.141 29 T CB 0.447 69.320 68.868 0.009 0.000 0.891 29 T HN 0.349 nan 8.240 nan 0.000 0.533 30 V N 3.104 123.026 119.914 0.012 0.000 2.426 30 V HA 0.337 4.457 4.120 0.000 0.000 0.242 30 V C 1.893 177.993 176.094 0.009 0.000 1.036 30 V CA 1.399 63.708 62.300 0.015 0.000 1.044 30 V CB -1.607 30.219 31.823 0.005 0.000 0.688 30 V HN 1.483 nan 8.190 nan 0.000 0.462 31 G N 0.410 109.211 108.800 0.001 0.000 2.750 31 G HA2 -0.233 3.727 3.960 0.000 0.000 0.228 31 G HA3 -0.233 3.727 3.960 0.000 0.000 0.228 31 G C -0.107 174.787 174.900 -0.010 0.000 1.367 31 G CA -0.283 44.815 45.100 -0.002 0.000 0.871 31 G HN 0.381 nan 8.290 nan 0.000 0.560 32 T N 0.771 115.319 114.554 -0.009 0.000 2.834 32 T HA 0.499 4.849 4.350 0.000 0.000 0.298 32 T C 0.591 175.282 174.700 -0.014 0.000 0.966 32 T CA 0.512 62.603 62.100 -0.015 0.000 1.141 32 T CB 0.348 69.209 68.868 -0.011 0.000 0.905 32 T HN 0.577 nan 8.240 nan 0.000 0.535 33 I N 3.121 123.674 120.570 -0.028 0.000 2.447 33 I HA 0.203 4.373 4.170 0.000 0.000 0.287 33 I C 0.292 176.394 176.117 -0.026 0.000 1.023 33 I CA -0.813 60.473 61.300 -0.023 0.000 1.083 33 I CB 1.937 39.910 38.000 -0.045 0.000 1.245 33 I HN 0.531 nan 8.210 nan 0.000 0.434 34 T N 7.383 121.936 114.554 -0.002 0.000 2.814 34 T HA 0.119 4.469 4.350 0.000 0.000 0.297 34 T C -1.686 173.029 174.700 0.026 0.000 0.956 34 T CA -1.028 61.073 62.100 0.002 0.000 1.123 34 T CB 1.153 70.023 68.868 0.003 0.000 0.902 34 T HN 0.370 nan 8.240 nan 0.000 0.528 35 P HA -0.172 nan 4.420 nan 0.000 0.216 35 P C 1.513 178.865 177.300 0.086 0.000 1.154 35 P CA 0.930 64.061 63.100 0.052 0.000 0.865 35 P CB 0.276 31.988 31.700 0.020 0.000 0.789 36 E N -0.820 119.406 120.200 0.042 0.000 2.058 36 E HA -0.170 4.180 4.350 0.000 0.000 0.194 36 E C 1.962 178.571 176.600 0.015 0.000 0.997 36 E CA 1.680 58.095 56.400 0.024 0.000 0.801 36 E CB -0.453 29.250 29.700 0.005 0.000 0.746 36 E HN 0.057 nan 8.360 nan 0.000 0.450 37 S N -0.209 115.502 115.700 0.018 0.000 2.356 37 S HA -0.146 4.324 4.470 0.000 0.000 0.223 37 S C 1.522 176.118 174.600 -0.007 0.000 1.032 37 S CA 1.103 59.297 58.200 -0.009 0.000 1.005 37 S CB -0.461 62.737 63.200 -0.004 0.000 0.867 37 S HN 0.413 nan 8.310 nan 0.000 0.449 38 F N 1.725 121.609 119.950 -0.111 0.000 2.126 38 F HA -0.193 4.334 4.527 0.000 0.000 0.299 38 F C 2.383 178.092 175.800 -0.152 0.000 1.096 38 F CA 0.930 58.845 58.000 -0.142 0.000 1.255 38 F CB -0.632 38.315 39.000 -0.089 0.000 0.997 38 F HN 0.207 nan 8.300 nan 0.000 0.479 39 C N 0.816 120.109 119.300 -0.010 0.000 2.429 39 C HA -0.150 4.310 4.460 0.000 0.000 0.277 39 C C 2.675 177.558 174.990 -0.179 0.000 1.262 39 C CA 1.280 60.238 59.018 -0.101 0.000 1.733 39 C CB -1.092 26.655 27.740 0.011 0.000 2.010 39 C HN 0.440 nan 8.230 nan 0.000 0.483 40 K N 0.345 120.657 120.400 -0.146 0.000 2.097 40 K HA -0.123 4.197 4.320 0.000 0.000 0.205 40 K C 1.856 178.310 176.600 -0.243 0.000 1.050 40 K CA 0.914 57.112 56.287 -0.149 0.000 0.938 40 K CB -0.346 32.086 32.500 -0.113 0.000 0.718 40 K HN 0.315 nan 8.250 nan 0.000 0.442 41 L N 1.391 122.389 121.223 -0.376 0.000 2.046 41 L HA -0.140 4.200 4.340 0.000 0.000 0.208 41 L C 1.850 178.211 176.870 -0.849 0.000 1.077 41 L CA 1.561 56.017 54.840 -0.640 0.000 0.747 41 L CB -0.282 41.327 42.059 -0.750 0.000 0.896 41 L HN 0.098 nan 8.230 nan 0.000 0.432 42 I N -0.437 119.683 120.570 -0.750 0.000 2.315 42 I HA -0.247 3.923 4.170 0.000 0.000 0.248 42 I C 2.430 178.403 176.117 -0.240 0.000 1.117 42 I CA 1.146 62.132 61.300 -0.524 0.000 1.404 42 I CB -1.054 36.662 38.000 -0.474 0.000 1.071 42 I HN 0.296 nan 8.210 nan 0.000 0.419 43 K N 0.191 120.473 120.400 -0.196 0.000 2.026 43 K HA -0.229 4.091 4.320 0.000 0.000 0.208 43 K C 2.205 178.789 176.600 -0.026 0.000 1.048 43 K CA 1.381 57.621 56.287 -0.078 0.000 0.929 43 K CB -0.559 31.908 32.500 -0.054 0.000 0.713 43 K HN 0.203 nan 8.250 nan 0.000 0.439 44 Y N -0.030 120.160 120.300 -0.184 0.000 2.097 44 Y HA -0.278 4.273 4.550 0.000 0.000 0.282 44 Y C 1.445 177.359 175.900 0.024 0.000 1.152 44 Y CA 1.619 59.647 58.100 -0.121 0.000 1.136 44 Y CB -0.464 37.866 38.460 -0.217 0.000 0.975 44 Y HN 0.151 nan 8.280 nan 0.000 0.498 45 W N 0.884 121.925 121.300 -0.432 0.000 2.480 45 W HA -0.131 4.529 4.660 0.000 0.000 0.257 45 W C 1.310 177.696 176.519 -0.220 0.000 1.235 45 W CA 1.101 58.176 57.345 -0.450 0.000 1.218 45 W CB -1.001 28.271 29.460 -0.314 0.000 1.131 45 W HN 0.265 nan 8.180 nan 0.000 0.606 46 N N -0.511 118.220 118.700 0.051 0.000 2.236 46 N HA -0.008 4.732 4.740 0.000 0.000 0.196 46 N C 1.063 176.583 175.510 0.017 0.000 1.114 46 N CA 0.480 53.555 53.050 0.041 0.000 0.859 46 N CB 0.281 38.790 38.487 0.037 0.000 0.982 46 N HN 0.331 nan 8.380 nan 0.000 0.493 47 E N -0.047 120.148 120.200 -0.008 0.000 2.367 47 E HA 0.290 4.640 4.350 0.000 0.000 0.204 47 E C 0.167 176.767 176.600 -0.000 0.000 0.840 47 E CA -0.164 56.242 56.400 0.011 0.000 1.051 47 E CB 0.488 30.213 29.700 0.043 0.000 1.051 47 E HN 0.113 nan 8.360 nan 0.000 0.509 48 A N 2.127 124.904 122.820 -0.073 0.000 2.505 48 A HA 0.162 4.482 4.320 0.000 0.000 0.271 48 A C 0.068 177.641 177.584 -0.017 0.000 1.112 48 A CA 0.497 52.502 52.037 -0.053 0.000 0.781 48 A CB -0.159 18.698 19.000 -0.239 0.000 1.059 48 A HN -0.010 nan 8.150 nan 0.000 0.508 49 T N 1.887 116.449 114.554 0.013 0.000 2.945 49 T HA 0.493 4.844 4.350 0.000 0.000 0.286 49 T C -0.042 174.657 174.700 -0.002 0.000 1.025 49 T CA -0.454 61.638 62.100 -0.014 0.000 1.039 49 T CB 1.522 70.392 68.868 0.004 0.000 1.068 49 T HN 0.368 nan 8.240 nan 0.000 0.497 50 V N 2.037 121.913 119.914 -0.063 0.000 2.407 50 V HA 0.203 4.324 4.120 0.000 0.000 0.278 50 V C -0.306 175.780 176.094 -0.014 0.000 1.037 50 V CA -1.038 61.239 62.300 -0.039 0.000 0.900 50 V CB 0.918 32.659 31.823 -0.135 0.000 0.983 50 V HN 0.896 nan 8.190 nan 0.000 0.459 51 W N 7.666 128.953 121.300 -0.021 0.000 2.703 51 W HA 0.033 4.693 4.660 0.000 0.000 0.356 51 W C 0.607 177.117 176.519 -0.016 0.000 1.361 51 W CA -0.421 56.918 57.345 -0.009 0.000 1.322 51 W CB -0.452 29.009 29.460 0.002 0.000 1.402 51 W HN 0.843 nan 8.180 nan 0.000 0.579 52 N N 3.177 121.429 118.700 -0.746 0.000 2.405 52 N HA 0.101 4.842 4.740 0.000 0.000 0.269 52 N C 0.095 175.084 175.510 -0.868 0.000 1.249 52 N CA -0.245 52.400 53.050 -0.676 0.000 0.974 52 N CB 0.461 38.749 38.487 -0.332 0.000 1.204 52 N HN 0.327 nan 8.380 nan 0.000 0.565 53 D N 0.007 120.120 120.400 -0.478 0.000 2.488 53 D HA 0.027 4.667 4.640 0.000 0.000 0.260 53 D C -0.181 175.980 176.300 -0.232 0.000 1.273 53 D CA 0.316 54.113 54.000 -0.338 0.000 0.912 53 D CB -1.263 39.433 40.800 -0.174 0.000 0.982 53 D HN 0.452 nan 8.370 nan 0.000 0.492 58 K N 5.039 125.454 120.400 0.025 0.000 2.349 58 K HA 0.327 4.647 4.320 0.000 0.000 0.288 58 K C -0.237 176.377 176.600 0.023 0.000 1.058 58 K CA -0.143 56.150 56.287 0.009 0.000 0.953 58 K CB 0.510 33.028 32.500 0.030 0.000 0.997 58 K HN 0.414 nan 8.250 nan 0.000 0.477 62 Y N 1.441 121.582 120.300 -0.266 0.000 2.323 62 Y HA 0.429 4.979 4.550 0.000 0.000 0.331 62 Y C -0.638 175.104 175.900 -0.263 0.000 1.092 62 Y CA -0.110 57.750 58.100 -0.400 0.000 1.150 62 Y CB 1.311 39.280 38.460 -0.818 0.000 1.200 62 Y HN 0.170 nan 8.280 nan 0.000 0.472 63 N N 3.840 122.463 118.700 -0.128 0.000 2.733 63 N HA 0.225 4.965 4.740 0.000 0.000 0.271 63 N C -2.993 172.472 175.510 -0.075 0.000 1.720 63 N CA -1.215 51.809 53.050 -0.043 0.000 0.803 63 N CB 1.007 39.510 38.487 0.027 0.000 1.208 63 N HN 0.294 nan 8.380 nan 0.000 0.498 67 I N 3.793 124.271 120.570 -0.154 0.000 2.315 67 I HA 0.561 4.731 4.170 0.000 0.000 0.291 67 I C -0.237 175.723 176.117 -0.262 0.000 1.006 67 I CA -0.776 60.399 61.300 -0.208 0.000 1.265 67 I CB 1.714 39.580 38.000 -0.223 0.000 1.387 67 I HN 0.565 nan 8.210 nan 0.000 0.475 68 V N 5.368 125.031 119.914 -0.419 0.000 2.547 68 V HA 0.201 4.321 4.120 0.000 0.000 0.299 68 V C 0.032 176.044 176.094 -0.136 0.000 1.040 68 V CA -0.733 61.316 62.300 -0.418 0.000 0.913 68 V CB 1.963 33.293 31.823 -0.822 0.000 0.992 68 V HN 0.596 nan 8.190 nan 0.000 0.449 69 D N 3.311 123.678 120.400 -0.055 0.000 2.352 69 D HA 0.134 4.774 4.640 0.000 0.000 0.245 69 D C 1.019 177.294 176.300 -0.043 0.000 1.224 69 D CA -0.002 53.938 54.000 -0.099 0.000 0.879 69 D CB 1.000 41.784 40.800 -0.026 0.000 1.057 69 D HN 0.473 nan 8.370 nan 0.000 0.491 70 K N 2.433 122.816 120.400 -0.028 0.000 2.360 70 K HA -0.106 4.214 4.320 0.000 0.000 0.201 70 K C 1.667 178.277 176.600 0.016 0.000 1.046 70 K CA 0.764 57.105 56.287 0.089 0.000 0.940 70 K CB 0.351 32.895 32.500 0.074 0.000 0.748 70 K HN 0.357 nan 8.250 nan 0.000 0.465 71 R N -0.467 120.007 120.500 -0.044 0.000 2.153 71 R HA -0.040 4.300 4.340 0.000 0.000 0.218 71 R C 1.513 177.822 176.300 0.014 0.000 1.072 71 R CA 1.611 57.697 56.100 -0.022 0.000 0.990 71 R CB 0.189 30.465 30.300 -0.040 0.000 0.889 71 R HN 0.246 nan 8.270 nan 0.000 0.452 72 T N -3.591 110.984 114.554 0.035 0.000 3.130 72 T HA 0.137 4.487 4.350 0.000 0.000 0.288 72 T C -0.140 174.595 174.700 0.059 0.000 0.936 72 T CA -0.484 61.646 62.100 0.049 0.000 0.897 72 T CB 0.630 69.537 68.868 0.065 0.000 1.178 72 T HN -0.078 nan 8.240 nan 0.000 0.543 73 E N 0.939 121.181 120.200 0.070 0.000 2.416 73 E HA -0.120 4.230 4.350 0.000 0.000 0.249 73 E C -0.662 175.968 176.600 0.051 0.000 1.124 73 E CA 0.765 57.217 56.400 0.086 0.000 0.732 73 E CB -2.219 27.535 29.700 0.091 0.000 1.286 73 E HN 0.643 nan 8.360 nan 0.000 0.394 74 T N -0.295 114.280 114.554 0.034 0.000 2.823 74 T HA 0.431 4.781 4.350 0.000 0.000 0.279 74 T C 0.387 175.057 174.700 -0.050 0.000 0.998 74 T CA -0.530 61.588 62.100 0.030 0.000 0.994 74 T CB 2.101 71.031 68.868 0.103 0.000 0.960 74 T HN -0.050 nan 8.240 nan 0.000 0.448 75 V N 3.317 123.203 119.914 -0.047 0.000 2.509 75 V HA 0.193 4.313 4.120 0.000 0.000 0.297 75 V C 1.161 177.154 176.094 -0.169 0.000 1.014 75 V CA 0.584 62.826 62.300 -0.096 0.000 1.127 75 V CB 0.509 32.313 31.823 -0.033 0.000 0.925 75 V HN 1.147 nan 8.190 nan 0.000 0.480 76 A N 4.260 126.884 122.820 -0.327 0.000 2.167 76 A HA 0.790 5.110 4.320 0.000 0.000 0.208 76 A C 0.834 178.262 177.584 -0.261 0.000 1.198 76 A CA 0.747 52.431 52.037 -0.587 0.000 0.863 76 A CB 0.314 18.664 19.000 -1.083 0.000 0.904 76 A HN 1.265 nan 8.150 nan 0.000 0.484 77 A N -2.085 120.620 122.820 -0.191 0.000 2.608 77 A HA 0.668 4.988 4.320 0.000 0.000 0.292 77 A C -0.628 176.909 177.584 -0.078 0.000 1.066 77 A CA 0.241 52.209 52.037 -0.115 0.000 0.676 77 A CB 0.629 19.544 19.000 -0.142 0.000 1.277 77 A HN 0.497 nan 8.150 nan 0.000 0.413 78 T N -0.855 113.677 114.554 -0.037 0.000 2.894 78 T HA 0.783 5.133 4.350 0.000 0.000 0.309 78 T C -0.486 174.215 174.700 0.003 0.000 1.208 78 T CA 0.309 62.405 62.100 -0.007 0.000 1.016 78 T CB 1.727 70.612 68.868 0.029 0.000 1.192 78 T HN 2.318 nan 8.240 nan 0.000 0.491 79 G N 2.459 111.261 108.800 0.005 0.000 2.667 79 G HA2 0.520 4.480 3.960 0.000 0.000 0.294 79 G HA3 0.520 4.480 3.960 0.000 0.000 0.294 79 G C -2.009 172.880 174.900 -0.019 0.000 1.467 79 G CA -0.611 44.489 45.100 0.000 0.000 0.852 79 G HN 0.722 nan 8.290 nan 0.000 0.521 80 N N -0.138 118.537 118.700 -0.041 0.000 2.240 80 N HA 0.698 5.439 4.740 0.000 0.000 0.302 80 N C -1.349 174.100 175.510 -0.101 0.000 1.106 80 N CA -0.770 52.225 53.050 -0.091 0.000 0.778 80 N CB 2.167 40.572 38.487 -0.136 0.000 1.431 80 N HN 0.619 nan 8.380 nan 0.000 0.479 81 I N 3.110 123.607 120.570 -0.122 0.000 2.468 81 I HA 0.463 4.634 4.170 0.000 0.000 0.285 81 I C -1.218 174.793 176.117 -0.176 0.000 1.039 81 I CA -0.713 60.515 61.300 -0.121 0.000 1.074 81 I CB 0.891 38.837 38.000 -0.091 0.000 1.228 81 I HN 0.480 nan 8.210 nan 0.000 0.436 82 I N 7.968 128.407 120.570 -0.218 0.000 2.353 82 I HA 0.346 4.516 4.170 0.000 0.000 0.293 82 I C -0.309 175.696 176.117 -0.187 0.000 0.992 82 I CA -0.621 60.467 61.300 -0.353 0.000 1.268 82 I CB 1.420 39.115 38.000 -0.508 0.000 1.387 82 I HN 0.366 nan 8.210 nan 0.000 0.478 83 I N 6.102 126.542 120.570 -0.217 0.000 2.321 83 I HA 0.276 4.446 4.170 0.000 0.000 0.291 83 I C 0.149 176.204 176.117 -0.103 0.000 0.998 83 I CA -0.400 60.812 61.300 -0.147 0.000 1.227 83 I CB 0.998 38.863 38.000 -0.224 0.000 1.368 83 I HN 0.674 nan 8.210 nan 0.000 0.466 84 E N 6.611 126.808 120.200 -0.005 0.000 2.238 84 E HA 0.573 4.923 4.350 0.000 0.000 0.267 84 E C -0.868 175.767 176.600 0.059 0.000 0.887 84 E CA -1.026 55.394 56.400 0.034 0.000 0.769 84 E CB 2.299 32.061 29.700 0.103 0.000 1.187 84 E HN 0.462 nan 8.360 nan 0.000 0.416 85 R N 2.624 123.165 120.500 0.069 0.000 2.265 85 R HA 0.311 4.651 4.340 0.000 0.000 0.319 85 R C -0.532 175.838 176.300 0.117 0.000 1.006 85 R CA -0.388 55.772 56.100 0.100 0.000 0.880 85 R CB 0.956 31.329 30.300 0.122 0.000 1.077 85 R HN 0.547 nan 8.270 nan 0.000 0.454 86 K N 2.798 123.279 120.400 0.134 0.000 2.288 86 K HA 0.339 4.659 4.320 0.000 0.000 0.234 86 K C 0.852 177.513 176.600 0.101 0.000 1.037 86 K CA -0.730 55.632 56.287 0.123 0.000 0.914 86 K CB 1.226 33.820 32.500 0.156 0.000 1.197 86 K HN 0.431 nan 8.250 nan 0.000 0.471 87 I N 1.039 121.658 120.570 0.081 0.000 2.556 87 I HA -0.010 4.160 4.170 0.000 0.000 0.251 87 I C 1.164 177.308 176.117 0.044 0.000 1.105 87 I CA 0.191 61.527 61.300 0.061 0.000 1.436 87 I CB 0.142 38.169 38.000 0.046 0.000 1.139 87 I HN 0.540 nan 8.210 nan 0.000 0.438 88 I N -0.883 119.716 120.570 0.049 0.000 3.292 88 I HA -0.114 4.056 4.170 0.000 0.000 0.279 88 I C 0.800 176.922 176.117 0.007 0.000 1.268 88 I CA 0.064 61.382 61.300 0.030 0.000 1.342 88 I CB -0.052 37.988 38.000 0.065 0.000 1.366 88 I HN 0.351 nan 8.210 nan 0.000 0.615 89 H N 1.897 120.846 119.070 -0.201 0.000 2.791 89 H HA -0.134 4.422 4.556 0.000 0.000 0.302 89 H C -0.394 174.792 175.328 -0.236 0.000 1.198 89 H CA 1.043 56.882 56.048 -0.349 0.000 1.145 89 H CB -0.734 28.502 29.762 -0.878 0.000 1.385 89 H HN 0.873 nan 8.280 nan 0.000 0.409 90 E N -1.036 119.110 120.200 -0.089 0.000 2.246 90 E HA -0.208 4.143 4.350 0.000 0.000 0.211 90 E C 0.641 177.249 176.600 0.013 0.000 1.278 90 E CA 0.821 57.197 56.400 -0.039 0.000 0.694 90 E CB -1.537 28.126 29.700 -0.062 0.000 1.166 90 E HN 0.498 nan 8.360 nan 0.000 0.370 91 L N -2.289 118.957 121.223 0.038 0.000 3.597 91 L HA -0.212 4.128 4.340 0.000 0.000 0.440 91 L C 1.169 178.084 176.870 0.075 0.000 1.277 91 L CA 1.619 56.510 54.840 0.085 0.000 0.852 91 L CB -1.987 40.157 42.059 0.141 0.000 1.708 91 L HN 0.495 nan 8.230 nan 0.000 0.885 92 G N -0.285 108.540 108.800 0.042 0.000 2.569 92 G HA2 0.477 4.437 3.960 0.000 0.000 0.249 92 G HA3 0.477 4.437 3.960 0.000 0.000 0.249 92 G C 0.075 175.102 174.900 0.211 0.000 1.216 92 G CA -0.763 44.374 45.100 0.063 0.000 0.845 92 G HN 0.216 nan 8.290 nan 0.000 0.568 93 L N 0.421 121.801 121.223 0.261 0.000 2.275 93 L HA 0.362 4.702 4.340 0.000 0.000 0.288 93 L C 0.122 177.075 176.870 0.139 0.000 1.046 93 L CA -0.713 54.227 54.840 0.166 0.000 0.805 93 L CB 1.381 43.487 42.059 0.077 0.000 1.193 93 L HN 0.458 nan 8.230 nan 0.000 0.426 94 C N 2.957 122.266 119.300 0.015 0.000 2.417 94 C HA 0.843 5.304 4.460 0.000 0.000 0.324 94 C C 0.620 175.437 174.990 -0.288 0.000 1.240 94 C CA -0.366 58.506 59.018 -0.244 0.000 1.632 94 C CB 0.646 28.278 27.740 -0.181 0.000 2.241 94 C HN 0.914 nan 8.230 nan 0.000 0.499 95 G N 4.094 112.645 108.800 -0.415 0.000 2.371 95 G HA2 0.554 4.514 3.960 0.000 0.000 0.326 95 G HA3 0.554 4.514 3.960 0.000 0.000 0.326 95 G C -1.006 173.563 174.900 -0.551 0.000 1.127 95 G CA -0.096 44.787 45.100 -0.361 0.000 0.885 95 G HN 0.893 nan 8.290 nan 0.000 0.477 96 H N 2.273 121.243 119.070 -0.166 0.000 2.708 96 H HA 0.275 4.832 4.556 0.000 0.000 0.320 96 H C -0.346 174.891 175.328 -0.152 0.000 0.991 96 H CA -0.277 55.681 56.048 -0.150 0.000 1.243 96 H CB 1.836 31.509 29.762 -0.149 0.000 1.446 96 H HN 0.261 nan 8.280 nan 0.000 0.502 97 I N 3.830 124.354 120.570 -0.076 0.000 2.371 97 I HA 0.096 4.267 4.170 0.000 0.000 0.290 97 I C 0.291 176.362 176.117 -0.077 0.000 1.028 97 I CA 0.279 61.526 61.300 -0.089 0.000 1.345 97 I CB 0.590 38.520 38.000 -0.118 0.000 1.407 97 I HN 0.467 nan 8.210 nan 0.000 0.501 98 E N 5.039 125.204 120.200 -0.059 0.000 2.429 98 E HA 0.229 4.580 4.350 0.000 0.000 0.276 98 E C -1.224 175.367 176.600 -0.014 0.000 0.953 98 E CA -0.877 55.501 56.400 -0.037 0.000 0.787 98 E CB 1.658 31.341 29.700 -0.028 0.000 1.307 98 E HN 0.478 nan 8.360 nan 0.000 0.458 99 D N 1.223 121.628 120.400 0.008 0.000 2.697 99 D HA -0.158 4.482 4.640 0.000 0.000 0.238 99 D C -0.398 175.919 176.300 0.027 0.000 1.152 99 D CA 0.784 54.802 54.000 0.029 0.000 0.666 99 D CB -0.775 40.056 40.800 0.053 0.000 1.037 99 D HN 0.251 nan 8.370 nan 0.000 0.423 100 I N 0.572 121.160 120.570 0.030 0.000 2.416 100 I HA 0.462 4.632 4.170 0.000 0.000 0.288 100 I C 0.940 177.070 176.117 0.021 0.000 1.051 100 I CA -0.489 60.834 61.300 0.038 0.000 1.375 100 I CB 0.804 38.861 38.000 0.094 0.000 1.407 100 I HN 0.214 nan 8.210 nan 0.000 0.516 101 A N 6.572 129.394 122.820 0.002 0.000 2.517 101 A HA 0.706 5.026 4.320 0.000 0.000 0.297 101 A C -1.245 176.321 177.584 -0.030 0.000 1.050 101 A CA -0.505 51.525 52.037 -0.013 0.000 0.694 101 A CB 1.538 20.541 19.000 0.005 0.000 1.277 101 A HN 0.302 nan 8.150 nan 0.000 0.400 102 V N 2.327 122.214 119.914 -0.045 0.000 2.417 102 V HA 0.293 4.413 4.120 0.000 0.000 0.291 102 V C 0.500 176.599 176.094 0.008 0.000 1.024 102 V CA -0.749 61.527 62.300 -0.040 0.000 0.861 102 V CB 1.427 33.205 31.823 -0.075 0.000 0.985 102 V HN 0.990 nan 8.190 nan 0.000 0.436 103 N N 3.152 121.887 118.700 0.058 0.000 2.412 103 N HA -0.017 4.723 4.740 0.000 0.000 0.254 103 N C 1.377 176.964 175.510 0.129 0.000 1.232 103 N CA 0.465 53.589 53.050 0.124 0.000 0.880 103 N CB 0.885 39.516 38.487 0.239 0.000 1.076 103 N HN 0.671 nan 8.380 nan 0.000 0.458 104 S N 2.899 118.637 115.700 0.064 0.000 2.372 104 S HA -0.222 4.248 4.470 0.000 0.000 0.227 104 S C 1.207 175.799 174.600 -0.014 0.000 1.044 104 S CA 1.373 59.582 58.200 0.016 0.000 1.050 104 S CB -0.221 62.979 63.200 -0.001 0.000 0.901 104 S HN 0.661 nan 8.310 nan 0.000 0.447 105 K N -0.068 120.305 120.400 -0.046 0.000 2.519 105 K HA -0.086 4.235 4.320 0.000 0.000 0.196 105 K C 0.528 176.864 176.600 -0.442 0.000 1.041 105 K CA 1.019 57.159 56.287 -0.246 0.000 0.954 105 K CB -0.193 32.103 32.500 -0.340 0.000 0.774 105 K HN 0.523 nan 8.250 nan 0.000 0.480 106 Y N 0.596 120.902 120.300 0.011 0.000 2.557 106 Y HA 0.165 4.715 4.550 0.000 0.000 0.247 106 Y C 0.388 176.271 175.900 -0.028 0.000 1.164 106 Y CA -0.648 57.460 58.100 0.015 0.000 1.218 106 Y CB 0.503 38.975 38.460 0.019 0.000 1.210 106 Y HN -0.028 nan 8.280 nan 0.000 0.529 107 Q N -0.233 119.596 119.800 0.049 0.000 2.492 107 Q HA 0.336 4.676 4.340 0.000 0.000 0.238 107 Q C 1.339 177.331 176.000 -0.014 0.000 1.045 107 Q CA 1.116 56.915 55.803 -0.006 0.000 0.934 107 Q CB 0.536 29.252 28.738 -0.036 0.000 1.276 107 Q HN 0.558 nan 8.270 nan 0.000 0.521 108 G N 0.388 109.165 108.800 -0.038 0.000 2.212 108 G HA2 -0.343 3.617 3.960 0.000 0.000 0.266 108 G HA3 -0.343 3.617 3.960 0.000 0.000 0.266 108 G C 0.522 175.419 174.900 -0.005 0.000 0.978 108 G CA 0.625 45.710 45.100 -0.026 0.000 0.632 108 G HN 0.650 nan 8.290 nan 0.000 0.537 109 Q N -0.234 119.568 119.800 0.005 0.000 2.320 109 Q HA 0.408 4.748 4.340 0.000 0.000 0.201 109 Q C 1.863 177.853 176.000 -0.017 0.000 0.910 109 Q CA 0.468 56.284 55.803 0.022 0.000 0.946 109 Q CB 0.465 29.248 28.738 0.075 0.000 1.062 109 Q HN 1.472 nan 8.270 nan 0.000 0.503 110 G N 1.068 109.850 108.800 -0.030 0.000 2.155 110 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 110 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 110 G C 0.699 175.564 174.900 -0.059 0.000 0.983 110 G CA 0.311 45.398 45.100 -0.022 0.000 0.676 110 G HN 0.382 nan 8.290 nan 0.000 0.528 111 L N 0.081 121.227 121.223 -0.129 0.000 2.093 111 L HA 0.008 4.348 4.340 0.000 0.000 0.208 111 L C 3.134 179.945 176.870 -0.098 0.000 1.085 111 L CA 1.742 56.465 54.840 -0.195 0.000 0.755 111 L CB -0.973 40.905 42.059 -0.301 0.000 0.904 111 L HN 0.381 nan 8.230 nan 0.000 0.435 112 G N 0.838 109.594 108.800 -0.073 0.000 2.476 112 G HA2 -0.364 3.596 3.960 0.000 0.000 0.218 112 G HA3 -0.364 3.596 3.960 0.000 0.000 0.218 112 G C 1.673 176.689 174.900 0.194 0.000 1.164 112 G CA 1.278 46.374 45.100 -0.006 0.000 0.768 112 G HN 0.395 nan 8.290 nan 0.000 0.560 113 K N 0.222 120.764 120.400 0.236 0.000 2.057 113 K HA 0.047 4.367 4.320 0.000 0.000 0.207 113 K C 2.502 179.148 176.600 0.077 0.000 1.049 113 K CA 0.983 57.383 56.287 0.189 0.000 0.931 113 K CB -0.359 32.230 32.500 0.148 0.000 0.714 113 K HN 0.350 nan 8.250 nan 0.000 0.440 114 L N 0.905 122.144 121.223 0.026 0.000 2.012 114 L HA -0.200 4.141 4.340 0.000 0.000 0.210 114 L C 2.645 179.518 176.870 0.004 0.000 1.073 114 L CA 0.856 55.694 54.840 -0.003 0.000 0.748 114 L CB -0.668 41.358 42.059 -0.054 0.000 0.891 114 L HN 0.299 nan 8.230 nan 0.000 0.431 115 L N 0.029 121.251 121.223 -0.002 0.000 1.989 115 L HA -0.232 4.108 4.340 0.000 0.000 0.211 115 L C 2.441 179.336 176.870 0.040 0.000 1.071 115 L CA 1.823 56.665 54.840 0.003 0.000 0.749 115 L CB -0.473 41.580 42.059 -0.009 0.000 0.890 115 L HN 0.069 nan 8.230 nan 0.000 0.431 116 I N -0.089 120.534 120.570 0.090 0.000 2.264 116 I HA -0.292 3.878 4.170 0.000 0.000 0.248 116 I C 2.297 178.475 176.117 0.101 0.000 1.111 116 I CA 1.837 63.208 61.300 0.119 0.000 1.382 116 I CB -1.390 36.713 38.000 0.172 0.000 1.060 116 I HN 0.455 nan 8.210 nan 0.000 0.418 117 D N 0.172 120.617 120.400 0.074 0.000 2.117 117 D HA -0.210 4.430 4.640 0.000 0.000 0.197 117 D C 2.207 178.522 176.300 0.024 0.000 0.987 117 D CA 1.148 55.179 54.000 0.052 0.000 0.829 117 D CB 0.258 41.080 40.800 0.036 0.000 0.961 117 D HN 0.178 nan 8.370 nan 0.000 0.460 118 Q N -0.129 119.678 119.800 0.012 0.000 2.046 118 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 118 Q C 2.597 178.579 176.000 -0.030 0.000 0.975 118 Q CA 0.728 56.525 55.803 -0.009 0.000 0.836 118 Q CB -0.396 28.337 28.738 -0.010 0.000 0.896 118 Q HN 0.440 nan 8.270 nan 0.000 0.428 119 L N -0.124 121.086 121.223 -0.022 0.000 2.046 119 L HA -0.172 4.168 4.340 0.000 0.000 0.208 119 L C 2.479 179.290 176.870 -0.098 0.000 1.077 119 L CA 0.808 55.619 54.840 -0.048 0.000 0.747 119 L CB -0.709 41.333 42.059 -0.028 0.000 0.896 119 L HN 0.014 nan 8.230 nan 0.000 0.432 120 V N -0.495 119.373 119.914 -0.077 0.000 2.332 120 V HA -0.303 3.817 4.120 0.000 0.000 0.248 120 V C 2.579 178.550 176.094 -0.205 0.000 1.055 120 V CA 2.403 64.581 62.300 -0.203 0.000 1.038 120 V CB -0.752 31.028 31.823 -0.072 0.000 0.651 120 V HN 0.483 nan 8.190 nan 0.000 0.450 121 T N 0.101 114.620 114.554 -0.059 0.000 2.746 121 T HA -0.126 4.224 4.350 0.000 0.000 0.267 121 T C 1.803 176.456 174.700 -0.078 0.000 1.039 121 T CA 1.787 63.880 62.100 -0.011 0.000 1.142 121 T CB -0.257 68.603 68.868 -0.013 0.000 0.866 121 T HN 0.337 nan 8.240 nan 0.000 0.444 122 I N 0.969 121.453 120.570 -0.142 0.000 2.142 122 I HA -0.111 4.059 4.170 0.000 0.000 0.240 122 I C 2.907 178.891 176.117 -0.222 0.000 1.078 122 I CA 1.342 62.488 61.300 -0.256 0.000 1.343 122 I CB -0.853 37.027 38.000 -0.199 0.000 1.046 122 I HN 0.313 nan 8.210 nan 0.000 0.405 123 G N 0.939 109.643 108.800 -0.160 0.000 2.491 123 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 123 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 123 G C 1.450 176.304 174.900 -0.078 0.000 1.180 123 G CA 0.839 45.849 45.100 -0.150 0.000 0.774 123 G HN 0.204 nan 8.290 nan 0.000 0.562 124 F N 1.466 121.387 119.950 -0.047 0.000 2.234 124 F HA 0.068 4.595 4.527 0.000 0.000 0.299 124 F C 2.306 178.085 175.800 -0.035 0.000 1.087 124 F CA 0.735 58.708 58.000 -0.046 0.000 1.340 124 F CB -0.374 38.585 39.000 -0.069 0.000 1.031 124 F HN 0.098 nan 8.300 nan 0.000 0.500 125 D N -1.551 118.905 120.400 0.093 0.000 2.269 125 D HA -0.153 4.488 4.640 0.000 0.000 0.208 125 D C 1.932 178.255 176.300 0.039 0.000 0.963 125 D CA 0.974 54.975 54.000 0.002 0.000 0.864 125 D CB -0.355 40.374 40.800 -0.118 0.000 0.936 125 D HN 0.225 nan 8.370 nan 0.000 0.505 126 Y N -0.063 120.246 120.300 0.016 0.000 2.516 126 Y HA 0.200 4.751 4.550 0.000 0.000 0.291 126 Y C 2.015 177.917 175.900 0.002 0.000 1.131 126 Y CA 0.792 58.886 58.100 -0.011 0.000 1.281 126 Y CB 0.220 38.657 38.460 -0.038 0.000 1.013 126 Y HN 0.078 nan 8.280 nan 0.000 0.554 127 G N -1.914 107.006 108.800 0.200 0.000 2.183 127 G HA2 -0.225 3.735 3.960 0.000 0.000 0.168 127 G HA3 -0.225 3.735 3.960 0.000 0.000 0.168 127 G C -0.005 175.000 174.900 0.174 0.000 1.008 127 G CA -0.387 44.801 45.100 0.147 0.000 0.677 127 G HN 0.168 nan 8.290 nan 0.000 0.498 128 C N 1.388 120.806 119.300 0.196 0.000 2.611 128 C HA 0.345 4.805 4.460 0.000 0.000 0.416 128 C C 1.949 177.083 174.990 0.239 0.000 1.366 128 C CA 0.816 59.926 59.018 0.154 0.000 1.761 128 C CB -1.149 26.585 27.740 -0.009 0.000 2.619 128 C HN 0.603 nan 8.230 nan 0.000 0.606 129 Y N 1.512 121.830 120.300 0.031 0.000 2.523 129 Y HA 0.225 4.775 4.550 0.000 0.000 0.279 129 Y C 0.719 176.628 175.900 0.016 0.000 1.139 129 Y CA 0.166 58.246 58.100 -0.035 0.000 1.296 129 Y CB -0.261 38.047 38.460 -0.252 0.000 1.045 129 Y HN 0.713 nan 8.280 nan 0.000 0.538 130 K N 0.132 120.235 120.400 -0.495 0.000 2.607 130 K HA 0.599 4.919 4.320 0.000 0.000 0.287 130 K C -1.923 174.435 176.600 -0.404 0.000 0.996 130 K CA -0.836 55.243 56.287 -0.347 0.000 0.876 130 K CB 1.405 33.585 32.500 -0.532 0.000 1.496 130 K HN 0.135 nan 8.250 nan 0.000 0.415 131 I N 2.346 122.713 120.570 -0.338 0.000 2.619 131 I HA 0.529 4.699 4.170 0.000 0.000 0.292 131 I C -0.444 175.558 176.117 -0.191 0.000 1.100 131 I CA -1.087 60.000 61.300 -0.355 0.000 1.043 131 I CB 2.025 39.770 38.000 -0.425 0.000 1.239 131 I HN 0.717 nan 8.210 nan 0.000 0.420 132 I N 4.026 124.466 120.570 -0.217 0.000 3.042 132 I HA 0.862 5.032 4.170 0.000 0.000 0.310 132 I C -1.746 174.308 176.117 -0.105 0.000 1.117 132 I CA -1.018 60.221 61.300 -0.101 0.000 1.003 132 I CB 2.434 40.345 38.000 -0.147 0.000 1.228 132 I HN 0.514 nan 8.210 nan 0.000 0.443 133 L N 0.107 121.256 121.223 -0.125 0.000 2.622 133 L HA 0.684 5.024 4.340 0.000 0.000 0.258 133 L C -1.870 174.876 176.870 -0.206 0.000 0.996 133 L CA -0.515 54.201 54.840 -0.206 0.000 0.858 133 L CB 1.740 43.550 42.059 -0.414 0.000 1.449 133 L HN 0.551 nan 8.230 nan 0.000 0.411 134 D N 0.950 121.252 120.400 -0.164 0.000 2.185 134 D HA 0.700 5.341 4.640 0.000 0.000 0.247 134 D C -0.779 175.439 176.300 -0.137 0.000 1.027 134 D CA 0.035 53.965 54.000 -0.118 0.000 0.861 134 D CB 2.281 43.050 40.800 -0.051 0.000 1.202 134 D HN 1.016 nan 8.370 nan 0.000 0.453 135 C N -0.141 119.104 119.300 -0.091 0.000 3.171 135 C HA 0.514 4.974 4.460 0.000 0.000 0.308 135 C C -0.579 174.436 174.990 0.042 0.000 1.334 135 C CA -0.963 58.055 59.018 -0.001 0.000 1.473 135 C CB 1.802 29.589 27.740 0.078 0.000 1.866 135 C HN 0.449 nan 8.230 nan 0.000 0.465 136 D N 0.956 121.399 120.400 0.072 0.000 2.339 136 D HA 0.168 4.808 4.640 0.000 0.000 0.245 136 D C 0.879 177.220 176.300 0.069 0.000 1.115 136 D CA 0.054 54.087 54.000 0.055 0.000 0.917 136 D CB 0.889 41.716 40.800 0.045 0.000 1.192 136 D HN 0.839 nan 8.370 nan 0.000 0.428 137 E N 1.026 121.256 120.200 0.050 0.000 2.187 137 E HA -0.249 4.101 4.350 0.000 0.000 0.199 137 E C 1.518 178.152 176.600 0.057 0.000 1.004 137 E CA 1.695 58.125 56.400 0.051 0.000 0.813 137 E CB 0.027 29.748 29.700 0.035 0.000 0.736 137 E HN 0.487 nan 8.360 nan 0.000 0.468 138 K N -0.922 119.508 120.400 0.050 0.000 2.366 138 K HA 0.066 4.386 4.320 0.000 0.000 0.198 138 K C 1.148 177.781 176.600 0.055 0.000 1.044 138 K CA 1.036 57.347 56.287 0.041 0.000 0.973 138 K CB 0.162 32.673 32.500 0.019 0.000 0.767 138 K HN -0.041 nan 8.250 nan 0.000 0.475 139 N N 0.752 119.509 118.700 0.095 0.000 2.280 139 N HA 0.033 4.773 4.740 0.000 0.000 0.192 139 N C 1.162 176.808 175.510 0.228 0.000 1.109 139 N CA 0.163 53.294 53.050 0.136 0.000 0.855 139 N CB 0.606 39.205 38.487 0.186 0.000 0.974 139 N HN -0.000 nan 8.380 nan 0.000 0.482 140 V N 1.759 121.784 119.914 0.185 0.000 2.295 140 V HA -0.224 3.896 4.120 0.000 0.000 0.246 140 V C 2.272 178.450 176.094 0.141 0.000 1.049 140 V CA 1.538 63.948 62.300 0.184 0.000 1.024 140 V CB -0.157 31.735 31.823 0.115 0.000 0.648 140 V HN 0.247 nan 8.190 nan 0.000 0.447 141 K N -0.594 119.865 120.400 0.098 0.000 2.097 141 K HA -0.186 4.134 4.320 0.000 0.000 0.206 141 K C 2.092 178.718 176.600 0.044 0.000 1.049 141 K CA 1.609 57.936 56.287 0.066 0.000 0.933 141 K CB -0.684 31.850 32.500 0.058 0.000 0.717 141 K HN 0.510 nan 8.250 nan 0.000 0.442 142 F N 1.147 121.040 119.950 -0.094 0.000 2.095 142 F HA -0.243 4.284 4.527 0.000 0.000 0.298 142 F C 1.994 177.656 175.800 -0.231 0.000 1.104 142 F CA 1.421 59.292 58.000 -0.216 0.000 1.232 142 F CB -0.618 38.151 39.000 -0.386 0.000 0.987 142 F HN -0.024 nan 8.300 nan 0.000 0.475 143 Y N 0.433 120.597 120.300 -0.228 0.000 2.373 143 Y HA -0.104 4.446 4.550 0.000 0.000 0.293 143 Y C 2.388 178.233 175.900 -0.091 0.000 1.129 143 Y CA 1.236 59.140 58.100 -0.326 0.000 1.226 143 Y CB -0.355 37.960 38.460 -0.242 0.000 1.000 143 Y HN 0.167 nan 8.280 nan 0.000 0.549 144 E N 0.362 120.616 120.200 0.090 0.000 2.106 144 E HA -0.182 4.168 4.350 0.000 0.000 0.192 144 E C 1.791 178.402 176.600 0.018 0.000 0.984 144 E CA 0.961 57.413 56.400 0.087 0.000 0.806 144 E CB -0.082 29.655 29.700 0.063 0.000 0.750 144 E HN 0.403 nan 8.360 nan 0.000 0.458 145 K N -0.093 120.267 120.400 -0.066 0.000 2.360 145 K HA -0.075 4.245 4.320 0.000 0.000 0.201 145 K C 1.431 177.967 176.600 -0.108 0.000 1.046 145 K CA 0.723 56.957 56.287 -0.090 0.000 0.945 145 K CB 0.066 32.501 32.500 -0.107 0.000 0.750 145 K HN 0.169 nan 8.250 nan 0.000 0.464 146 C N -0.178 119.052 119.300 -0.116 0.000 2.791 146 C HA 0.279 4.739 4.460 0.000 0.000 0.270 146 C C 1.408 176.465 174.990 0.112 0.000 1.257 146 C CA 0.104 59.115 59.018 -0.011 0.000 1.699 146 C CB -0.600 27.132 27.740 -0.013 0.000 1.904 146 C HN 0.748 nan 8.230 nan 0.000 0.603 147 G N 0.027 108.868 108.800 0.068 0.000 2.179 147 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 147 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 147 G C -0.139 174.680 174.900 -0.134 0.000 0.990 147 G CA -0.498 44.574 45.100 -0.047 0.000 0.646 147 G HN 0.366 nan 8.290 nan 0.000 0.517 148 F N 2.297 122.237 119.950 -0.016 0.000 2.375 148 F HA 0.654 5.181 4.527 0.000 0.000 0.333 148 F C 1.044 176.839 175.800 -0.008 0.000 1.104 148 F CA 0.104 58.094 58.000 -0.015 0.000 1.149 148 F CB 1.809 40.798 39.000 -0.018 0.000 1.190 148 F HN 0.236 nan 8.300 nan 0.000 0.533 149 S N 1.191 116.967 115.700 0.127 0.000 2.599 149 S HA 0.352 4.822 4.470 0.000 0.000 0.294 149 S C -0.815 173.832 174.600 0.079 0.000 1.094 149 S CA -1.238 57.010 58.200 0.081 0.000 0.931 149 S CB 1.640 64.858 63.200 0.029 0.000 1.093 149 S HN 0.607 nan 8.310 nan 0.000 0.488 150 N N 0.724 119.460 118.700 0.061 0.000 2.440 150 N HA 0.137 4.877 4.740 0.000 0.000 0.265 150 N C 0.465 175.996 175.510 0.034 0.000 1.239 150 N CA 0.284 53.362 53.050 0.047 0.000 0.909 150 N CB 1.014 39.525 38.487 0.040 0.000 1.066 150 N HN 0.818 nan 8.380 nan 0.000 0.474 151 A N 2.418 125.255 122.820 0.029 0.000 2.419 151 A HA 0.504 4.825 4.320 0.000 0.000 0.233 151 A C 0.803 178.398 177.584 0.019 0.000 1.217 151 A CA 0.661 52.711 52.037 0.021 0.000 0.944 151 A CB 0.125 19.135 19.000 0.016 0.000 1.025 151 A HN 0.850 nan 8.150 nan 0.000 0.524 152 G N -1.691 107.120 108.800 0.018 0.000 2.344 152 G HA2 0.413 4.373 3.960 0.000 0.000 0.282 152 G HA3 0.413 4.373 3.960 0.000 0.000 0.282 152 G C -1.770 173.139 174.900 0.014 0.000 1.281 152 G CA 0.110 45.221 45.100 0.017 0.000 0.877 152 G HN 0.570 nan 8.290 nan 0.000 0.494 153 V N 1.024 120.946 119.914 0.014 0.000 2.540 153 V HA 0.592 4.712 4.120 0.000 0.000 0.302 153 V C 0.367 176.467 176.094 0.010 0.000 1.035 153 V CA -0.612 61.695 62.300 0.012 0.000 0.873 153 V CB 1.526 33.357 31.823 0.014 0.000 0.992 153 V HN 0.892 nan 8.190 nan 0.000 0.428 157 I N 0.921 121.496 120.570 0.009 0.000 2.607 157 I HA 0.585 4.755 4.170 0.000 0.000 0.290 157 I C -1.269 174.854 176.117 0.009 0.000 1.129 157 I CA -0.692 60.614 61.300 0.009 0.000 1.042 157 I CB 1.952 39.957 38.000 0.008 0.000 1.242 157 I HN 0.788 nan 8.210 nan 0.000 0.421 158 R N 0.000 120.506 120.500 0.009 0.000 2.786 158 R HA 0.000 4.340 4.340 0.000 0.000 0.208 158 R CA 0.000 56.106 56.100 0.010 0.000 0.921 158 R CB 0.000 30.306 30.300 0.010 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535