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 3hx2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSSQIRQNYS TDVEAAVNSL VNLYLQASYT YLSLGFYFDR DDVALEGVSH DATA SEQUENCE FFRELAEEKR EGYERLLKMQ NQRGGRALFQ DIKKPAEDEW GKTPDAMKAA DATA SEQUENCE MALEKKLNQA LLDLHALGSA RTDPHLCDFL ETHFLDEEVK LIKKMGDHLT DATA SEQUENCE NLHRLGGPEA GLGEY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 S N 0.715 116.414 115.700 -0.002 0.000 2.617 2 S HA 0.667 5.136 4.470 -0.001 0.000 0.283 2 S C 0.161 174.765 174.600 0.005 0.000 1.189 2 S CA -0.434 57.768 58.200 0.004 0.000 1.036 2 S CB 1.940 65.143 63.200 0.005 0.000 1.014 2 S HN 0.681 nan 8.310 nan 0.000 0.522 3 S N 0.318 116.024 115.700 0.011 0.000 2.569 3 S HA 0.008 4.477 4.470 -0.001 0.000 0.274 3 S C 1.268 175.867 174.600 -0.002 0.000 1.353 3 S CA -0.120 58.083 58.200 0.004 0.000 1.023 3 S CB 0.392 63.595 63.200 0.004 0.000 0.876 3 S HN 0.923 nan 8.310 nan 0.000 0.540 4 Q N 1.716 121.512 119.800 -0.007 0.000 2.226 4 Q HA -0.114 4.225 4.340 -0.001 0.000 0.204 4 Q C 1.529 177.520 176.000 -0.015 0.000 0.975 4 Q CA 1.896 57.693 55.803 -0.009 0.000 0.866 4 Q CB -0.213 28.519 28.738 -0.010 0.000 0.915 4 Q HN 0.890 nan 8.270 nan 0.000 0.440 5 I N -2.867 117.690 120.570 -0.022 0.000 4.070 5 I HA 0.238 4.408 4.170 -0.001 0.000 0.328 5 I C 0.786 176.878 176.117 -0.040 0.000 1.298 5 I CA -0.588 60.690 61.300 -0.036 0.000 1.173 5 I CB 0.052 38.021 38.000 -0.052 0.000 1.051 5 I HN -0.120 nan 8.210 nan 0.000 0.409 6 R N 2.978 123.467 120.500 -0.019 0.000 2.585 6 R HA 0.090 4.429 4.340 -0.001 0.000 0.275 6 R C -0.328 175.976 176.300 0.007 0.000 1.018 6 R CA 0.643 56.747 56.100 0.006 0.000 1.072 6 R CB 0.322 30.651 30.300 0.048 0.000 0.953 6 R HN 0.564 nan 8.270 nan 0.000 0.419 7 Q N 3.574 123.384 119.800 0.017 0.000 2.443 7 Q HA 0.044 4.383 4.340 -0.001 0.000 0.241 7 Q C -1.180 174.841 176.000 0.035 0.000 0.880 7 Q CA -0.337 55.474 55.803 0.013 0.000 0.974 7 Q CB 0.774 29.503 28.738 -0.014 0.000 1.482 7 Q HN 0.852 nan 8.270 nan 0.000 0.448 8 N N 2.279 121.009 118.700 0.050 0.000 2.776 8 N HA -0.252 4.487 4.740 -0.001 0.000 0.250 8 N C -2.141 173.448 175.510 0.131 0.000 1.112 8 N CA 1.150 54.237 53.050 0.062 0.000 0.733 8 N CB -1.047 37.467 38.487 0.045 0.000 1.097 8 N HN 0.590 nan 8.380 nan 0.000 0.558 9 Y N 1.327 121.606 120.300 -0.036 0.000 2.587 9 Y HA 0.472 5.021 4.550 -0.001 0.000 0.328 9 Y C 0.138 176.018 175.900 -0.034 0.000 0.980 9 Y CA -0.919 57.158 58.100 -0.038 0.000 1.272 9 Y CB 0.160 38.587 38.460 -0.055 0.000 1.094 9 Y HN 0.254 nan 8.280 nan 0.000 0.503 10 S N 1.920 117.487 115.700 -0.222 0.000 2.562 10 S HA 0.008 4.477 4.470 -0.001 0.000 0.281 10 S C 1.338 175.716 174.600 -0.369 0.000 1.333 10 S CA 0.118 58.180 58.200 -0.230 0.000 1.052 10 S CB 0.950 64.060 63.200 -0.151 0.000 0.884 10 S HN 0.801 nan 8.310 nan 0.000 0.506 11 T N -0.431 113.982 114.554 -0.236 0.000 2.977 11 T HA -0.110 4.239 4.350 -0.001 0.000 0.271 11 T C 0.920 175.497 174.700 -0.205 0.000 1.105 11 T CA 1.467 63.436 62.100 -0.218 0.000 1.116 11 T CB -0.560 68.233 68.868 -0.125 0.000 0.878 11 T HN 0.657 nan 8.240 nan 0.000 0.509 12 D N 0.542 120.832 120.400 -0.182 0.000 2.194 12 D HA 0.043 4.682 4.640 -0.001 0.000 0.204 12 D C 2.115 178.320 176.300 -0.158 0.000 0.964 12 D CA 0.410 54.328 54.000 -0.137 0.000 0.846 12 D CB -0.100 40.640 40.800 -0.100 0.000 0.962 12 D HN 0.283 nan 8.370 nan 0.000 0.490 13 V N 0.516 120.287 119.914 -0.239 0.000 2.283 13 V HA -0.177 3.942 4.120 -0.001 0.000 0.243 13 V C 2.329 178.271 176.094 -0.254 0.000 1.039 13 V CA 1.697 63.859 62.300 -0.230 0.000 1.016 13 V CB -0.466 31.186 31.823 -0.285 0.000 0.650 13 V HN 0.258 nan 8.190 nan 0.000 0.449 14 E N 0.614 120.534 120.200 -0.466 0.000 2.114 14 E HA -0.307 4.042 4.350 -0.001 0.000 0.199 14 E C 2.110 178.636 176.600 -0.123 0.000 1.008 14 E CA 1.907 58.139 56.400 -0.280 0.000 0.810 14 E CB -0.249 29.268 29.700 -0.304 0.000 0.739 14 E HN 0.562 nan 8.360 nan 0.000 0.456 15 A N 0.853 123.595 122.820 -0.130 0.000 1.929 15 A HA 0.049 4.368 4.320 -0.001 0.000 0.216 15 A C 2.378 179.925 177.584 -0.062 0.000 1.176 15 A CA 1.510 53.495 52.037 -0.087 0.000 0.628 15 A CB -0.623 18.328 19.000 -0.081 0.000 0.816 15 A HN 0.434 nan 8.150 nan 0.000 0.444 16 A N -0.504 122.280 122.820 -0.059 0.000 1.930 16 A HA 0.046 4.365 4.320 -0.001 0.000 0.217 16 A C 2.211 179.790 177.584 -0.009 0.000 1.175 16 A CA 1.665 53.685 52.037 -0.029 0.000 0.627 16 A CB -0.796 18.188 19.000 -0.026 0.000 0.815 16 A HN 0.319 nan 8.150 nan 0.000 0.443 17 V N 1.156 121.063 119.914 -0.010 0.000 2.237 17 V HA -0.280 3.839 4.120 -0.001 0.000 0.245 17 V C 2.177 178.270 176.094 -0.002 0.000 1.046 17 V CA 2.142 64.449 62.300 0.011 0.000 1.007 17 V CB -0.907 30.940 31.823 0.040 0.000 0.638 17 V HN 0.605 nan 8.190 nan 0.000 0.445 18 N N -0.194 118.482 118.700 -0.041 0.000 2.348 18 N HA -0.165 4.575 4.740 -0.001 0.000 0.185 18 N C 1.998 177.478 175.510 -0.049 0.000 1.019 18 N CA 1.589 54.585 53.050 -0.091 0.000 0.880 18 N CB -0.080 38.317 38.487 -0.150 0.000 0.965 18 N HN 0.453 nan 8.380 nan 0.000 0.437 19 S N 0.540 116.230 115.700 -0.017 0.000 2.425 19 S HA 0.033 4.502 4.470 -0.001 0.000 0.225 19 S C 1.808 176.438 174.600 0.050 0.000 1.024 19 S CA 0.044 58.248 58.200 0.006 0.000 0.951 19 S CB 0.022 63.221 63.200 -0.000 0.000 0.796 19 S HN 0.119 nan 8.310 nan 0.000 0.498 20 L N 1.767 123.035 121.223 0.074 0.000 2.027 20 L HA 0.084 4.424 4.340 -0.001 0.000 0.206 20 L C 2.327 179.356 176.870 0.264 0.000 1.074 20 L CA 1.520 56.456 54.840 0.160 0.000 0.745 20 L CB -0.891 41.251 42.059 0.138 0.000 0.898 20 L HN 0.172 nan 8.230 nan 0.000 0.433 21 V N 0.525 120.548 119.914 0.182 0.000 2.282 21 V HA -0.369 3.750 4.120 -0.001 0.000 0.249 21 V C 2.531 178.728 176.094 0.171 0.000 1.057 21 V CA 2.163 64.584 62.300 0.201 0.000 1.032 21 V CB -0.974 30.908 31.823 0.099 0.000 0.645 21 V HN 0.669 nan 8.190 nan 0.000 0.447 22 N N 0.096 118.859 118.700 0.107 0.000 2.120 22 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 22 N C 1.922 177.489 175.510 0.096 0.000 1.024 22 N CA 1.629 54.727 53.050 0.081 0.000 0.852 22 N CB -0.096 38.423 38.487 0.052 0.000 1.003 22 N HN 0.409 nan 8.380 nan 0.000 0.424 23 L N 0.534 121.825 121.223 0.113 0.000 2.083 23 L HA -0.094 4.246 4.340 -0.001 0.000 0.209 23 L C 1.880 178.788 176.870 0.064 0.000 1.083 23 L CA 1.439 56.319 54.840 0.067 0.000 0.752 23 L CB -0.849 41.231 42.059 0.035 0.000 0.899 23 L HN 0.156 nan 8.230 nan 0.000 0.433 24 Y N -0.955 119.431 120.300 0.144 0.000 2.184 24 Y HA -0.188 4.361 4.550 -0.001 0.000 0.290 24 Y C 2.359 178.421 175.900 0.270 0.000 1.129 24 Y CA 1.689 59.935 58.100 0.244 0.000 1.144 24 Y CB -0.252 38.429 38.460 0.369 0.000 0.995 24 Y HN 0.080 nan 8.280 nan 0.000 0.513 25 L N -0.063 121.344 121.223 0.305 0.000 2.189 25 L HA -0.300 4.039 4.340 -0.001 0.000 0.214 25 L C 2.504 179.460 176.870 0.144 0.000 1.097 25 L CA 1.801 56.704 54.840 0.105 0.000 0.764 25 L CB -0.395 41.575 42.059 -0.149 0.000 0.900 25 L HN 0.337 nan 8.230 nan 0.000 0.436 26 Q N -0.558 119.316 119.800 0.124 0.000 2.163 26 Q HA -0.119 4.221 4.340 -0.001 0.000 0.198 26 Q C 2.297 178.349 176.000 0.088 0.000 0.954 26 Q CA 1.094 56.972 55.803 0.124 0.000 0.851 26 Q CB 0.009 28.792 28.738 0.074 0.000 0.928 26 Q HN 0.465 nan 8.270 nan 0.000 0.459 27 A N 0.453 123.282 122.820 0.015 0.000 1.877 27 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 27 A C 2.217 179.746 177.584 -0.091 0.000 1.186 27 A CA 1.760 53.703 52.037 -0.156 0.000 0.620 27 A CB -1.111 17.779 19.000 -0.182 0.000 0.822 27 A HN 0.479 nan 8.150 nan 0.000 0.443 28 S N -1.715 114.099 115.700 0.190 0.000 2.359 28 S HA -0.251 4.218 4.470 -0.001 0.000 0.223 28 S C 1.958 176.736 174.600 0.295 0.000 1.039 28 S CA 1.932 60.323 58.200 0.318 0.000 1.042 28 S CB -0.612 62.836 63.200 0.413 0.000 0.915 28 S HN 0.615 nan 8.310 nan 0.000 0.439 29 Y N 2.339 122.700 120.300 0.102 0.000 2.256 29 Y HA -0.077 4.472 4.550 -0.001 0.000 0.288 29 Y C 2.640 178.568 175.900 0.047 0.000 1.155 29 Y CA 1.828 59.975 58.100 0.078 0.000 1.203 29 Y CB -1.162 37.332 38.460 0.056 0.000 0.980 29 Y HN 0.336 nan 8.280 nan 0.000 0.530 30 T N -0.579 113.967 114.554 -0.012 0.000 2.777 30 T HA -0.171 4.178 4.350 -0.001 0.000 0.266 30 T C 1.552 176.086 174.700 -0.277 0.000 1.040 30 T CA 1.578 63.561 62.100 -0.194 0.000 1.141 30 T CB -0.506 68.168 68.868 -0.323 0.000 0.868 30 T HN 0.258 nan 8.240 nan 0.000 0.444 31 Y N 1.196 121.401 120.300 -0.158 0.000 2.200 31 Y HA 0.032 4.581 4.550 -0.001 0.000 0.290 31 Y C 2.216 178.087 175.900 -0.048 0.000 1.137 31 Y CA -0.204 57.783 58.100 -0.188 0.000 1.163 31 Y CB -1.100 37.314 38.460 -0.076 0.000 0.988 31 Y HN 0.098 nan 8.280 nan 0.000 0.518 32 L N -0.540 120.827 121.223 0.239 0.000 2.043 32 L HA -0.222 4.118 4.340 -0.001 0.000 0.212 32 L C 2.524 179.565 176.870 0.285 0.000 1.075 32 L CA 2.323 57.336 54.840 0.288 0.000 0.752 32 L CB -1.341 40.894 42.059 0.293 0.000 0.891 32 L HN 0.200 nan 8.230 nan 0.000 0.432 33 S N -1.112 114.656 115.700 0.113 0.000 2.368 33 S HA -0.154 4.316 4.470 -0.001 0.000 0.225 33 S C 2.085 176.796 174.600 0.185 0.000 1.030 33 S CA 1.490 59.784 58.200 0.156 0.000 0.999 33 S CB -0.434 62.858 63.200 0.153 0.000 0.844 33 S HN 0.510 nan 8.310 nan 0.000 0.459 34 L N 0.945 122.074 121.223 -0.158 0.000 2.046 34 L HA -0.003 4.337 4.340 -0.001 0.000 0.208 34 L C 2.770 179.835 176.870 0.324 0.000 1.077 34 L CA 1.240 55.888 54.840 -0.320 0.000 0.747 34 L CB -1.044 40.497 42.059 -0.863 0.000 0.896 34 L HN 0.497 nan 8.230 nan 0.000 0.432 35 G N -0.148 108.848 108.800 0.327 0.000 2.545 35 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.217 35 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.217 35 G C 1.239 176.263 174.900 0.207 0.000 1.218 35 G CA 0.789 46.066 45.100 0.294 0.000 0.787 35 G HN 0.247 nan 8.290 nan 0.000 0.571 36 F N -0.314 119.763 119.950 0.212 0.000 2.408 36 F HA 0.054 4.581 4.527 -0.001 0.000 0.300 36 F C 2.165 178.068 175.800 0.172 0.000 1.090 36 F CA 0.460 58.563 58.000 0.172 0.000 1.427 36 F CB -0.491 38.590 39.000 0.135 0.000 1.070 36 F HN 0.263 nan 8.300 nan 0.000 0.549 37 Y N -0.382 120.061 120.300 0.239 0.000 2.200 37 Y HA -0.203 4.346 4.550 -0.001 0.000 0.290 37 Y C 1.770 177.633 175.900 -0.062 0.000 1.137 37 Y CA 1.370 59.516 58.100 0.075 0.000 1.163 37 Y CB -0.812 37.672 38.460 0.040 0.000 0.988 37 Y HN 0.004 nan 8.280 nan 0.000 0.518 38 F N -0.005 119.965 119.950 0.033 0.000 2.748 38 F HA 0.018 4.544 4.527 -0.001 0.000 0.299 38 F C 1.832 177.580 175.800 -0.086 0.000 1.154 38 F CA 1.219 59.178 58.000 -0.068 0.000 1.446 38 F CB -0.305 38.754 39.000 0.098 0.000 1.112 38 F HN 0.111 nan 8.300 nan 0.000 0.584 39 D N -0.214 120.220 120.400 0.055 0.000 2.348 39 D HA -0.001 4.638 4.640 -0.001 0.000 0.211 39 D C 0.792 177.091 176.300 -0.003 0.000 0.998 39 D CA 0.143 54.145 54.000 0.003 0.000 0.873 39 D CB 0.193 40.951 40.800 -0.070 0.000 0.925 39 D HN 0.001 nan 8.370 nan 0.000 0.524 40 R N 1.077 121.546 120.500 -0.051 0.000 2.585 40 R HA -0.002 4.337 4.340 -0.001 0.000 0.275 40 R C 1.362 177.626 176.300 -0.059 0.000 1.018 40 R CA 0.561 56.624 56.100 -0.062 0.000 1.072 40 R CB 0.487 30.695 30.300 -0.153 0.000 0.953 40 R HN 0.342 nan 8.270 nan 0.000 0.419 41 D N 2.330 122.715 120.400 -0.025 0.000 2.221 41 D HA -0.203 4.436 4.640 -0.001 0.000 0.204 41 D C 0.360 176.644 176.300 -0.027 0.000 0.982 41 D CA 1.214 55.204 54.000 -0.017 0.000 0.857 41 D CB 0.010 40.809 40.800 -0.002 0.000 0.934 41 D HN 0.611 nan 8.370 nan 0.000 0.475 42 D N 0.427 120.799 120.400 -0.046 0.000 2.328 42 D HA 0.006 4.646 4.640 -0.001 0.000 0.221 42 D C 1.653 177.913 176.300 -0.065 0.000 1.072 42 D CA -0.163 53.812 54.000 -0.041 0.000 0.850 42 D CB 0.550 41.334 40.800 -0.027 0.000 0.922 42 D HN 0.263 nan 8.370 nan 0.000 0.516 43 V N 0.331 120.181 119.914 -0.108 0.000 2.950 43 V HA 0.345 4.464 4.120 -0.001 0.000 0.231 43 V C 0.981 177.071 176.094 -0.006 0.000 1.205 43 V CA 0.322 62.547 62.300 -0.126 0.000 1.239 43 V CB -0.619 30.952 31.823 -0.420 0.000 1.050 43 V HN 0.335 nan 8.190 nan 0.000 0.498 44 A N 1.098 123.913 122.820 -0.008 0.000 2.091 44 A HA -0.201 4.119 4.320 -0.001 0.000 0.270 44 A C -0.052 177.569 177.584 0.061 0.000 1.368 44 A CA 0.993 53.047 52.037 0.027 0.000 0.745 44 A CB -1.727 17.278 19.000 0.009 0.000 1.173 44 A HN 0.524 nan 8.150 nan 0.000 0.322 45 L N 0.823 122.113 121.223 0.112 0.000 2.625 45 L HA 0.215 4.554 4.340 -0.001 0.000 0.255 45 L C 1.472 178.354 176.870 0.020 0.000 1.493 45 L CA 0.194 55.078 54.840 0.073 0.000 0.796 45 L CB 0.732 42.864 42.059 0.121 0.000 1.064 45 L HN 0.819 nan 8.230 nan 0.000 0.516 46 E N 1.231 121.435 120.200 0.006 0.000 2.208 46 E HA -0.245 4.104 4.350 -0.001 0.000 0.202 46 E C 1.751 178.331 176.600 -0.034 0.000 1.014 46 E CA 1.853 58.246 56.400 -0.011 0.000 0.819 46 E CB 0.303 29.987 29.700 -0.027 0.000 0.735 46 E HN 0.763 nan 8.360 nan 0.000 0.469 47 G N 0.580 109.335 108.800 -0.075 0.000 2.433 47 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 47 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 47 G C 1.662 176.464 174.900 -0.163 0.000 1.186 47 G CA 1.080 46.115 45.100 -0.108 0.000 0.779 47 G HN 0.241 nan 8.290 nan 0.000 0.543 48 V N 0.947 120.695 119.914 -0.278 0.000 2.261 48 V HA -0.192 3.928 4.120 -0.001 0.000 0.246 48 V C 3.019 178.867 176.094 -0.410 0.000 1.047 48 V CA 2.245 64.232 62.300 -0.521 0.000 1.015 48 V CB -0.757 30.536 31.823 -0.883 0.000 0.642 48 V HN 0.500 nan 8.190 nan 0.000 0.446 49 S N -0.712 114.897 115.700 -0.151 0.000 2.368 49 S HA -0.365 4.104 4.470 -0.001 0.000 0.226 49 S C 2.169 176.753 174.600 -0.027 0.000 1.044 49 S CA 2.281 60.507 58.200 0.043 0.000 1.062 49 S CB -0.679 62.565 63.200 0.073 0.000 0.931 49 S HN 0.773 nan 8.310 nan 0.000 0.440 50 H N -0.823 118.181 119.070 -0.110 0.000 2.352 50 H HA -0.145 4.410 4.556 -0.001 0.000 0.299 50 H C 2.076 177.345 175.328 -0.099 0.000 1.097 50 H CA 1.936 57.928 56.048 -0.095 0.000 1.311 50 H CB -0.512 29.201 29.762 -0.081 0.000 1.377 50 H HN 0.571 nan 8.280 nan 0.000 0.504 51 F N 0.934 120.656 119.950 -0.381 0.000 2.095 51 F HA -0.228 4.298 4.527 -0.002 0.000 0.298 51 F C 2.043 177.535 175.800 -0.512 0.000 1.104 51 F CA 1.611 59.299 58.000 -0.521 0.000 1.232 51 F CB -1.150 37.412 39.000 -0.730 0.000 0.987 51 F HN 0.084 nan 8.300 nan 0.000 0.475 52 F N 0.083 119.755 119.950 -0.464 0.000 2.206 52 F HA -0.069 4.457 4.527 -0.001 0.000 0.298 52 F C 2.490 178.036 175.800 -0.423 0.000 1.090 52 F CA 0.761 58.419 58.000 -0.569 0.000 1.323 52 F CB -0.470 38.387 39.000 -0.239 0.000 1.028 52 F HN -0.205 nan 8.300 nan 0.000 0.492 53 R N 0.513 120.931 120.500 -0.136 0.000 2.152 53 R HA -0.161 4.178 4.340 -0.001 0.000 0.232 53 R C 1.775 177.947 176.300 -0.213 0.000 1.117 53 R CA 1.347 57.376 56.100 -0.119 0.000 0.981 53 R CB -0.389 29.831 30.300 -0.133 0.000 0.870 53 R HN 0.445 nan 8.270 nan 0.000 0.451 54 E N 0.481 120.458 120.200 -0.372 0.000 2.076 54 E HA -0.079 4.271 4.350 -0.001 0.000 0.190 54 E C 2.005 178.420 176.600 -0.309 0.000 0.979 54 E CA 0.630 56.830 56.400 -0.334 0.000 0.807 54 E CB 0.053 29.540 29.700 -0.355 0.000 0.761 54 E HN 0.239 nan 8.360 nan 0.000 0.454 55 L N 0.693 121.619 121.223 -0.496 0.000 2.046 55 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 55 L C 2.570 179.276 176.870 -0.273 0.000 1.077 55 L CA 0.936 55.419 54.840 -0.596 0.000 0.747 55 L CB -0.446 40.801 42.059 -1.354 0.000 0.896 55 L HN 0.155 nan 8.230 nan 0.000 0.432 56 A N -0.378 122.361 122.820 -0.134 0.000 1.978 56 A HA -0.256 4.063 4.320 -0.001 0.000 0.220 56 A C 2.166 179.798 177.584 0.080 0.000 1.170 56 A CA 2.011 54.126 52.037 0.129 0.000 0.636 56 A CB -0.355 18.739 19.000 0.158 0.000 0.810 56 A HN 0.346 nan 8.150 nan 0.000 0.448 57 E N -0.283 119.907 120.200 -0.016 0.000 2.170 57 E HA -0.018 4.332 4.350 -0.001 0.000 0.191 57 E C 1.935 178.499 176.600 -0.060 0.000 0.981 57 E CA 0.921 57.299 56.400 -0.037 0.000 0.830 57 E CB -0.160 29.508 29.700 -0.054 0.000 0.775 57 E HN 0.706 nan 8.360 nan 0.000 0.470 58 E N 0.074 120.236 120.200 -0.063 0.000 2.110 58 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 58 E C 1.689 178.300 176.600 0.019 0.000 0.988 58 E CA 0.822 57.191 56.400 -0.052 0.000 0.804 58 E CB 0.115 29.775 29.700 -0.067 0.000 0.745 58 E HN 0.009 nan 8.360 nan 0.000 0.458 59 K N 0.667 121.140 120.400 0.121 0.000 2.031 59 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 59 K C 2.033 178.674 176.600 0.070 0.000 1.049 59 K CA 0.761 57.232 56.287 0.307 0.000 0.939 59 K CB -0.464 32.296 32.500 0.434 0.000 0.717 59 K HN 0.055 nan 8.250 nan 0.000 0.438 60 R N 1.409 121.818 120.500 -0.151 0.000 2.105 60 R HA -0.156 4.183 4.340 -0.001 0.000 0.239 60 R C 2.028 177.888 176.300 -0.733 0.000 1.135 60 R CA 1.495 57.127 56.100 -0.781 0.000 0.967 60 R CB -0.043 30.036 30.300 -0.368 0.000 0.861 60 R HN 0.173 nan 8.270 nan 0.000 0.442 61 E N -0.159 119.844 120.200 -0.328 0.000 2.085 61 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 61 E C 1.722 178.176 176.600 -0.242 0.000 0.994 61 E CA 1.591 57.846 56.400 -0.241 0.000 0.801 61 E CB -0.298 29.301 29.700 -0.168 0.000 0.743 61 E HN 0.546 nan 8.360 nan 0.000 0.453 62 G N 0.609 109.272 108.800 -0.229 0.000 2.453 62 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.215 62 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.215 62 G C 1.533 176.376 174.900 -0.095 0.000 1.201 62 G CA 1.322 46.280 45.100 -0.236 0.000 0.784 62 G HN 0.488 nan 8.290 nan 0.000 0.545 63 Y N 0.608 120.851 120.300 -0.096 0.000 2.274 63 Y HA 0.090 4.640 4.550 -0.001 0.000 0.290 63 Y C 2.273 178.225 175.900 0.086 0.000 1.145 63 Y CA 1.306 59.417 58.100 0.018 0.000 1.203 63 Y CB -0.738 37.815 38.460 0.155 0.000 0.984 63 Y HN 0.333 nan 8.280 nan 0.000 0.533 64 E N 0.433 120.727 120.200 0.157 0.000 2.150 64 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 64 E C 2.291 178.971 176.600 0.134 0.000 0.985 64 E CA 0.818 57.317 56.400 0.165 0.000 0.814 64 E CB -0.150 29.547 29.700 -0.006 0.000 0.752 64 E HN 0.518 nan 8.360 nan 0.000 0.466 65 R N 0.712 121.279 120.500 0.111 0.000 2.090 65 R HA -0.091 4.248 4.340 -0.001 0.000 0.228 65 R C 2.247 178.757 176.300 0.351 0.000 1.110 65 R CA 0.683 56.889 56.100 0.177 0.000 0.973 65 R CB -0.047 30.304 30.300 0.084 0.000 0.869 65 R HN 0.137 nan 8.270 nan 0.000 0.440 66 L N 0.623 122.057 121.223 0.351 0.000 1.976 66 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 66 L C 2.419 179.355 176.870 0.110 0.000 1.071 66 L CA 1.381 56.369 54.840 0.247 0.000 0.746 66 L CB -0.513 41.643 42.059 0.162 0.000 0.890 66 L HN 0.249 nan 8.230 nan 0.000 0.432 67 L N -0.278 121.033 121.223 0.146 0.000 2.187 67 L HA -0.232 4.107 4.340 -0.001 0.000 0.213 67 L C 2.585 179.496 176.870 0.068 0.000 1.100 67 L CA 0.970 55.876 54.840 0.109 0.000 0.765 67 L CB -0.466 41.711 42.059 0.197 0.000 0.904 67 L HN 0.215 nan 8.230 nan 0.000 0.437 68 K N 0.177 120.626 120.400 0.081 0.000 2.062 68 K HA -0.145 4.174 4.320 -0.001 0.000 0.205 68 K C 2.101 178.692 176.600 -0.015 0.000 1.051 68 K CA 1.236 57.551 56.287 0.047 0.000 0.941 68 K CB -0.165 32.377 32.500 0.070 0.000 0.719 68 K HN 0.064 nan 8.250 nan 0.000 0.440 69 M N 0.437 119.998 119.600 -0.064 0.000 2.254 69 M HA -0.144 4.335 4.480 -0.001 0.000 0.265 69 M C 1.861 178.001 176.300 -0.267 0.000 1.066 69 M CA 1.665 56.811 55.300 -0.256 0.000 1.123 69 M CB -0.287 31.865 32.600 -0.748 0.000 1.388 69 M HN 0.200 nan 8.290 nan 0.000 0.425 70 Q N 1.270 120.970 119.800 -0.166 0.000 2.030 70 Q HA -0.188 4.152 4.340 -0.001 0.000 0.204 70 Q C 1.473 177.392 176.000 -0.135 0.000 0.986 70 Q CA 2.589 58.319 55.803 -0.120 0.000 0.843 70 Q CB -0.426 28.293 28.738 -0.032 0.000 0.904 70 Q HN 0.538 nan 8.270 nan 0.000 0.420 71 N N -0.288 118.362 118.700 -0.084 0.000 2.289 71 N HA -0.128 4.611 4.740 -0.001 0.000 0.184 71 N C 1.491 176.937 175.510 -0.108 0.000 1.016 71 N CA 1.071 54.081 53.050 -0.068 0.000 0.872 71 N CB -0.096 38.375 38.487 -0.026 0.000 0.973 71 N HN 0.372 nan 8.380 nan 0.000 0.433 72 Q N -0.202 119.511 119.800 -0.145 0.000 2.167 72 Q HA 0.036 4.376 4.340 -0.001 0.000 0.202 72 Q C 1.266 177.112 176.000 -0.256 0.000 0.970 72 Q CA 0.814 56.519 55.803 -0.163 0.000 0.855 72 Q CB 0.182 28.837 28.738 -0.138 0.000 0.911 72 Q HN 0.261 nan 8.270 nan 0.000 0.438 73 R N -1.193 119.066 120.500 -0.402 0.000 2.240 73 R HA 0.039 4.378 4.340 -0.001 0.000 0.203 73 R C 1.440 177.529 176.300 -0.351 0.000 1.011 73 R CA 0.943 56.686 56.100 -0.596 0.000 1.007 73 R CB 0.237 29.704 30.300 -1.388 0.000 0.911 73 R HN 0.460 nan 8.270 nan 0.000 0.468 74 G N -0.663 108.015 108.800 -0.203 0.000 2.218 74 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.216 74 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.216 74 G C 0.647 175.560 174.900 0.022 0.000 0.994 74 G CA -0.093 44.970 45.100 -0.061 0.000 0.637 74 G HN 0.628 nan 8.290 nan 0.000 0.505 75 G N -0.251 108.593 108.800 0.073 0.000 2.744 75 G HA2 0.437 4.397 3.960 -0.001 0.000 0.257 75 G HA3 0.437 4.397 3.960 -0.001 0.000 0.257 75 G C -0.033 174.902 174.900 0.059 0.000 1.244 75 G CA 0.015 45.233 45.100 0.198 0.000 0.916 75 G HN 0.432 nan 8.290 nan 0.000 0.564 76 R N -0.773 119.746 120.500 0.032 0.000 2.574 76 R HA 0.526 4.865 4.340 -0.001 0.000 0.288 76 R C -0.197 176.057 176.300 -0.076 0.000 1.004 76 R CA -0.772 55.317 56.100 -0.018 0.000 0.895 76 R CB 1.590 31.880 30.300 -0.017 0.000 1.191 76 R HN 0.688 nan 8.270 nan 0.000 0.444 77 A N 4.119 126.872 122.820 -0.112 0.000 2.454 77 A HA 0.470 4.790 4.320 -0.001 0.000 0.260 77 A C -0.265 177.094 177.584 -0.374 0.000 1.106 77 A CA 0.013 51.878 52.037 -0.287 0.000 0.780 77 A CB 0.137 18.985 19.000 -0.253 0.000 1.044 77 A HN 0.583 nan 8.150 nan 0.000 0.498 78 L N 2.909 123.816 121.223 -0.527 0.000 2.404 78 L HA 0.494 4.833 4.340 -0.001 0.000 0.272 78 L C -1.289 175.267 176.870 -0.524 0.000 0.980 78 L CA -0.258 54.355 54.840 -0.377 0.000 0.836 78 L CB 1.594 43.542 42.059 -0.185 0.000 1.238 78 L HN 0.679 nan 8.230 nan 0.000 0.408 79 F N 1.755 121.690 119.950 -0.026 0.000 2.425 79 F HA 0.578 5.104 4.527 -0.001 0.000 0.331 79 F C 0.388 176.166 175.800 -0.036 0.000 1.085 79 F CA -0.542 57.434 58.000 -0.039 0.000 1.028 79 F CB 1.482 40.450 39.000 -0.052 0.000 1.177 79 F HN 0.346 nan 8.300 nan 0.000 0.487 80 Q N 0.743 120.635 119.800 0.153 0.000 2.416 80 Q HA 0.311 4.651 4.340 -0.001 0.000 0.279 80 Q C -1.153 174.881 176.000 0.057 0.000 1.101 80 Q CA -1.049 54.798 55.803 0.073 0.000 0.830 80 Q CB 1.720 30.480 28.738 0.036 0.000 1.402 80 Q HN 0.509 nan 8.270 nan 0.000 0.445 81 D N 0.772 121.188 120.400 0.027 0.000 2.419 81 D HA 0.106 4.745 4.640 -0.001 0.000 0.236 81 D C -0.050 176.250 176.300 0.001 0.000 1.165 81 D CA 0.552 54.554 54.000 0.004 0.000 0.882 81 D CB 0.527 41.330 40.800 0.004 0.000 1.201 81 D HN 0.274 nan 8.370 nan 0.000 0.443 82 I N 1.653 122.205 120.570 -0.030 0.000 2.312 82 I HA 0.132 4.301 4.170 -0.001 0.000 0.290 82 I C 0.696 176.837 176.117 0.040 0.000 1.008 82 I CA -0.744 60.541 61.300 -0.025 0.000 1.226 82 I CB 0.840 38.758 38.000 -0.137 0.000 1.371 82 I HN -0.047 nan 8.210 nan 0.000 0.468 83 K N 6.512 126.960 120.400 0.080 0.000 2.451 83 K HA 0.068 4.387 4.320 -0.001 0.000 0.280 83 K C 0.201 176.932 176.600 0.218 0.000 1.020 83 K CA -0.251 56.102 56.287 0.110 0.000 1.008 83 K CB 0.688 33.229 32.500 0.069 0.000 0.917 83 K HN 0.557 nan 8.250 nan 0.000 0.478 84 K N 3.081 123.605 120.400 0.207 0.000 2.380 84 K HA 0.120 4.440 4.320 -0.001 0.000 0.267 84 K C -2.461 174.166 176.600 0.046 0.000 0.990 84 K CA -1.212 55.195 56.287 0.199 0.000 0.946 84 K CB -0.092 32.470 32.500 0.103 0.000 0.937 84 K HN 0.146 nan 8.250 nan 0.000 0.491 85 P HA -0.079 nan 4.420 nan 0.000 0.267 85 P C 0.092 177.370 177.300 -0.037 0.000 1.200 85 P CA 0.203 63.299 63.100 -0.006 0.000 0.772 85 P CB 0.800 32.526 31.700 0.043 0.000 0.855 86 A N 2.696 125.512 122.820 -0.006 0.000 1.986 86 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 86 A C 0.900 178.290 177.584 -0.324 0.000 1.171 86 A CA 1.668 53.635 52.037 -0.117 0.000 0.640 86 A CB -0.391 18.578 19.000 -0.052 0.000 0.811 86 A HN 0.560 nan 8.150 nan 0.000 0.451 87 E N -2.127 117.678 120.200 -0.659 0.000 2.393 87 E HA 0.335 4.685 4.350 -0.001 0.000 0.265 87 E C -0.606 175.504 176.600 -0.817 0.000 0.941 87 E CA -0.622 55.224 56.400 -0.924 0.000 0.801 87 E CB 1.079 29.866 29.700 -1.521 0.000 1.313 87 E HN 0.135 nan 8.360 nan 0.000 0.435 88 D N 0.259 120.257 120.400 -0.671 0.000 2.525 88 D HA 0.080 4.719 4.640 -0.001 0.000 0.248 88 D C -0.400 175.628 176.300 -0.453 0.000 1.000 88 D CA 0.772 54.533 54.000 -0.398 0.000 0.923 88 D CB 0.814 41.480 40.800 -0.222 0.000 1.101 88 D HN 0.300 nan 8.370 nan 0.000 0.493 89 E N -0.166 119.669 120.200 -0.609 0.000 2.187 89 E HA 0.234 4.583 4.350 -0.001 0.000 0.268 89 E C -0.488 175.509 176.600 -1.006 0.000 0.896 89 E CA -0.568 55.463 56.400 -0.615 0.000 0.766 89 E CB 1.607 31.193 29.700 -0.190 0.000 1.142 89 E HN 0.067 nan 8.360 nan 0.000 0.408 90 W N 2.333 122.801 121.300 -1.386 0.000 3.194 90 W HA 0.296 4.956 4.660 -0.001 0.000 0.408 90 W C 1.199 177.456 176.519 -0.435 0.000 1.072 90 W CA 0.149 57.010 57.345 -0.807 0.000 1.953 90 W CB 0.137 29.181 29.460 -0.693 0.000 1.091 90 W HN 0.981 nan 8.180 nan 0.000 0.699 91 G N 1.605 110.313 108.800 -0.154 0.000 2.611 91 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.301 91 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.301 91 G C 0.533 175.597 174.900 0.274 0.000 1.233 91 G CA 0.381 45.544 45.100 0.106 0.000 0.993 91 G HN 0.215 nan 8.290 nan 0.000 0.553 92 K N -0.102 120.451 120.400 0.255 0.000 2.148 92 K HA 0.526 4.846 4.320 -0.001 0.000 0.239 92 K C 1.966 178.825 176.600 0.431 0.000 1.018 92 K CA 0.048 56.523 56.287 0.314 0.000 0.923 92 K CB 0.481 33.105 32.500 0.205 0.000 1.117 92 K HN 0.501 nan 8.250 nan 0.000 0.477 93 T N 1.028 115.833 114.554 0.417 0.000 2.684 93 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 93 T C -1.184 173.684 174.700 0.279 0.000 1.036 93 T CA 1.358 63.677 62.100 0.366 0.000 1.148 93 T CB -0.994 67.968 68.868 0.157 0.000 0.863 93 T HN 0.449 nan 8.240 nan 0.000 0.436 94 P HA -0.053 nan 4.420 nan 0.000 0.215 94 P C 1.134 178.559 177.300 0.208 0.000 1.153 94 P CA 1.065 64.276 63.100 0.185 0.000 0.853 94 P CB -0.113 31.682 31.700 0.158 0.000 0.788 95 D N -0.322 120.210 120.400 0.219 0.000 2.092 95 D HA -0.162 4.478 4.640 -0.001 0.000 0.193 95 D C 2.014 178.465 176.300 0.252 0.000 0.994 95 D CA 1.816 55.940 54.000 0.207 0.000 0.828 95 D CB -0.907 40.006 40.800 0.188 0.000 0.963 95 D HN 0.074 nan 8.370 nan 0.000 0.450 96 A N 0.575 123.601 122.820 0.343 0.000 1.972 96 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 96 A C 2.133 179.882 177.584 0.275 0.000 1.169 96 A CA 1.573 53.811 52.037 0.334 0.000 0.635 96 A CB -0.439 18.905 19.000 0.573 0.000 0.810 96 A HN 0.137 nan 8.150 nan 0.000 0.446 97 M N -0.122 119.689 119.600 0.351 0.000 2.132 97 M HA -0.038 4.441 4.480 -0.001 0.000 0.263 97 M C 1.813 178.262 176.300 0.248 0.000 1.065 97 M CA 1.734 57.247 55.300 0.356 0.000 1.122 97 M CB -0.427 32.341 32.600 0.280 0.000 1.365 97 M HN 0.355 nan 8.290 nan 0.000 0.411 98 K N -0.436 120.082 120.400 0.197 0.000 2.032 98 K HA -0.123 4.196 4.320 -0.001 0.000 0.209 98 K C 1.988 178.667 176.600 0.132 0.000 1.048 98 K CA 1.596 57.972 56.287 0.149 0.000 0.927 98 K CB -0.510 32.067 32.500 0.129 0.000 0.712 98 K HN 0.446 nan 8.250 nan 0.000 0.441 99 A N 1.375 124.279 122.820 0.139 0.000 1.908 99 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 99 A C 2.352 179.968 177.584 0.053 0.000 1.181 99 A CA 2.136 54.242 52.037 0.115 0.000 0.627 99 A CB -0.819 18.298 19.000 0.194 0.000 0.818 99 A HN 0.383 nan 8.150 nan 0.000 0.445 100 A N -1.004 121.852 122.820 0.060 0.000 1.930 100 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 100 A C 2.196 179.877 177.584 0.161 0.000 1.175 100 A CA 2.106 54.211 52.037 0.113 0.000 0.627 100 A CB -0.501 18.674 19.000 0.292 0.000 0.815 100 A HN 0.676 nan 8.150 nan 0.000 0.443 101 M N 0.404 120.104 119.600 0.167 0.000 2.108 101 M HA -0.072 4.407 4.480 -0.001 0.000 0.261 101 M C 2.088 178.444 176.300 0.093 0.000 1.066 101 M CA 2.012 57.397 55.300 0.142 0.000 1.107 101 M CB -0.458 32.221 32.600 0.131 0.000 1.356 101 M HN 0.342 nan 8.290 nan 0.000 0.406 102 A N 0.180 123.044 122.820 0.073 0.000 1.858 102 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 102 A C 2.129 179.726 177.584 0.022 0.000 1.190 102 A CA 1.853 53.917 52.037 0.045 0.000 0.617 102 A CB -1.372 17.654 19.000 0.043 0.000 0.827 102 A HN 0.622 nan 8.150 nan 0.000 0.443 103 L N -0.426 120.795 121.223 -0.002 0.000 2.189 103 L HA -0.166 4.173 4.340 -0.001 0.000 0.214 103 L C 2.018 178.869 176.870 -0.031 0.000 1.097 103 L CA 2.253 57.059 54.840 -0.058 0.000 0.764 103 L CB -0.507 41.449 42.059 -0.172 0.000 0.900 103 L HN 0.351 nan 8.230 nan 0.000 0.436 104 E N -0.084 120.138 120.200 0.037 0.000 2.076 104 E HA -0.145 4.204 4.350 -0.001 0.000 0.190 104 E C 2.212 178.840 176.600 0.047 0.000 0.979 104 E CA 0.921 57.360 56.400 0.066 0.000 0.807 104 E CB -0.149 29.625 29.700 0.124 0.000 0.761 104 E HN 0.531 nan 8.360 nan 0.000 0.454 105 K N 0.899 121.326 120.400 0.045 0.000 2.097 105 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 105 K C 2.186 178.801 176.600 0.024 0.000 1.049 105 K CA 1.098 57.407 56.287 0.038 0.000 0.933 105 K CB -0.021 32.501 32.500 0.037 0.000 0.717 105 K HN -0.057 nan 8.250 nan 0.000 0.442 106 K N 1.143 121.548 120.400 0.009 0.000 2.026 106 K HA -0.113 4.206 4.320 -0.001 0.000 0.208 106 K C 1.985 178.576 176.600 -0.014 0.000 1.048 106 K CA 1.068 57.352 56.287 -0.005 0.000 0.929 106 K CB -0.010 32.479 32.500 -0.019 0.000 0.713 106 K HN 0.059 nan 8.250 nan 0.000 0.439 107 L N 1.093 122.294 121.223 -0.037 0.000 2.201 107 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 107 L C 2.262 179.147 176.870 0.024 0.000 1.105 107 L CA 0.814 55.615 54.840 -0.066 0.000 0.775 107 L CB -0.433 41.524 42.059 -0.171 0.000 0.913 107 L HN 0.315 nan 8.230 nan 0.000 0.440 108 N N -0.027 118.700 118.700 0.044 0.000 2.106 108 N HA -0.231 4.508 4.740 -0.001 0.000 0.188 108 N C 1.870 177.416 175.510 0.059 0.000 1.029 108 N CA 1.283 54.375 53.050 0.071 0.000 0.848 108 N CB 0.009 38.533 38.487 0.062 0.000 1.007 108 N HN 0.119 nan 8.380 nan 0.000 0.423 109 Q N 0.299 120.125 119.800 0.042 0.000 2.061 109 Q HA 0.049 4.388 4.340 -0.001 0.000 0.204 109 Q C 1.884 177.910 176.000 0.044 0.000 0.984 109 Q CA 2.104 57.931 55.803 0.039 0.000 0.846 109 Q CB -0.821 27.933 28.738 0.028 0.000 0.902 109 Q HN 0.438 nan 8.270 nan 0.000 0.421 110 A N -0.228 122.614 122.820 0.038 0.000 1.978 110 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 110 A C 2.064 179.685 177.584 0.062 0.000 1.170 110 A CA 1.407 53.469 52.037 0.042 0.000 0.636 110 A CB -0.653 18.367 19.000 0.033 0.000 0.810 110 A HN 0.452 nan 8.150 nan 0.000 0.448 111 L N -1.022 120.247 121.223 0.076 0.000 2.095 111 L HA -0.078 4.261 4.340 -0.001 0.000 0.204 111 L C 2.501 179.430 176.870 0.098 0.000 1.080 111 L CA 0.747 55.637 54.840 0.083 0.000 0.759 111 L CB -0.429 41.697 42.059 0.112 0.000 0.914 111 L HN 0.359 nan 8.230 nan 0.000 0.439 112 L N -0.473 120.803 121.223 0.089 0.000 2.046 112 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 112 L C 2.224 179.166 176.870 0.120 0.000 1.077 112 L CA 1.048 55.952 54.840 0.105 0.000 0.747 112 L CB -0.658 41.445 42.059 0.073 0.000 0.896 112 L HN 0.285 nan 8.230 nan 0.000 0.432 113 D N 0.206 120.654 120.400 0.080 0.000 2.088 113 D HA -0.217 4.422 4.640 -0.001 0.000 0.191 113 D C 2.022 178.360 176.300 0.063 0.000 0.992 113 D CA 1.206 55.241 54.000 0.059 0.000 0.831 113 D CB -0.397 40.427 40.800 0.040 0.000 0.973 113 D HN 0.103 nan 8.370 nan 0.000 0.447 114 L N 0.532 121.796 121.223 0.069 0.000 2.129 114 L HA -0.193 4.146 4.340 -0.001 0.000 0.212 114 L C 2.097 179.024 176.870 0.094 0.000 1.087 114 L CA 1.821 56.699 54.840 0.065 0.000 0.757 114 L CB -0.654 41.441 42.059 0.061 0.000 0.896 114 L HN 0.233 nan 8.230 nan 0.000 0.434 115 H N -0.812 118.280 119.070 0.036 0.000 2.326 115 H HA -0.101 4.454 4.556 -0.001 0.000 0.301 115 H C 2.011 177.361 175.328 0.036 0.000 1.081 115 H CA 1.306 57.381 56.048 0.045 0.000 1.334 115 H CB 0.307 30.097 29.762 0.047 0.000 1.385 115 H HN 0.479 nan 8.280 nan 0.000 0.504 116 A N 1.334 124.157 122.820 0.006 0.000 1.883 116 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 116 A C 2.480 180.028 177.584 -0.059 0.000 1.186 116 A CA 1.558 53.572 52.037 -0.039 0.000 0.624 116 A CB -0.950 18.061 19.000 0.019 0.000 0.822 116 A HN 0.437 nan 8.150 nan 0.000 0.444 117 L N 0.094 121.299 121.223 -0.030 0.000 2.079 117 L HA -0.071 4.269 4.340 -0.001 0.000 0.210 117 L C 2.353 179.194 176.870 -0.049 0.000 1.081 117 L CA 2.304 57.124 54.840 -0.033 0.000 0.752 117 L CB -0.878 41.169 42.059 -0.021 0.000 0.896 117 L HN 0.312 nan 8.230 nan 0.000 0.433 118 G N -2.031 106.732 108.800 -0.061 0.000 2.421 118 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.217 118 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.217 118 G C 1.541 176.385 174.900 -0.093 0.000 1.143 118 G CA 0.755 45.820 45.100 -0.058 0.000 0.784 118 G HN 0.479 nan 8.290 nan 0.000 0.541 119 S N 1.227 116.829 115.700 -0.163 0.000 2.355 119 S HA 0.012 4.481 4.470 -0.001 0.000 0.222 119 S C 2.824 177.383 174.600 -0.067 0.000 1.031 119 S CA 1.110 59.228 58.200 -0.136 0.000 0.993 119 S CB -0.438 62.666 63.200 -0.159 0.000 0.859 119 S HN 0.564 nan 8.310 nan 0.000 0.453 120 A N 2.327 125.112 122.820 -0.058 0.000 1.873 120 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 120 A C 1.911 179.477 177.584 -0.031 0.000 1.193 120 A CA 1.292 53.306 52.037 -0.037 0.000 0.629 120 A CB -0.392 18.588 19.000 -0.034 0.000 0.826 120 A HN 0.266 nan 8.150 nan 0.000 0.447 121 R N 0.411 120.892 120.500 -0.033 0.000 2.325 121 R HA 0.041 4.380 4.340 -0.001 0.000 0.214 121 R C 0.437 176.730 176.300 -0.011 0.000 0.961 121 R CA 0.893 56.978 56.100 -0.026 0.000 1.086 121 R CB -1.532 28.747 30.300 -0.036 0.000 1.037 121 R HN 0.844 nan 8.270 nan 0.000 0.493 122 T N -1.138 113.409 114.554 -0.012 0.000 3.626 122 T HA -0.215 4.135 4.350 -0.001 0.000 0.393 122 T C -0.416 174.298 174.700 0.022 0.000 0.765 122 T CA 0.691 62.792 62.100 0.000 0.000 2.006 122 T CB -1.516 67.354 68.868 0.004 0.000 1.739 122 T HN 0.165 nan 8.240 nan 0.000 0.720 123 D N 2.096 122.513 120.400 0.030 0.000 2.462 123 D HA 0.357 4.997 4.640 -0.001 0.000 0.249 123 D C -0.553 175.800 176.300 0.088 0.000 1.117 123 D CA -2.361 51.685 54.000 0.078 0.000 0.900 123 D CB 1.628 42.494 40.800 0.110 0.000 1.039 123 D HN 0.256 nan 8.370 nan 0.000 0.516 124 P HA -0.180 nan 4.420 nan 0.000 0.217 124 P C 1.395 178.780 177.300 0.142 0.000 1.151 124 P CA 0.893 64.053 63.100 0.099 0.000 0.828 124 P CB 0.308 32.060 31.700 0.087 0.000 0.788 125 H N 0.606 119.725 119.070 0.081 0.000 2.293 125 H HA -0.097 4.458 4.556 -0.001 0.000 0.300 125 H C 2.010 177.426 175.328 0.145 0.000 1.082 125 H CA 1.374 57.480 56.048 0.096 0.000 1.308 125 H CB -0.591 29.200 29.762 0.048 0.000 1.375 125 H HN -0.040 nan 8.280 nan 0.000 0.495 126 L N 0.721 122.084 121.223 0.233 0.000 2.079 126 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 126 L C 2.667 179.671 176.870 0.222 0.000 1.081 126 L CA 1.605 56.567 54.840 0.203 0.000 0.752 126 L CB -0.833 41.352 42.059 0.211 0.000 0.896 126 L HN 0.324 nan 8.230 nan 0.000 0.433 127 C N -0.466 118.945 119.300 0.187 0.000 2.466 127 C HA -0.104 4.355 4.460 -0.001 0.000 0.278 127 C C 2.434 177.586 174.990 0.271 0.000 1.288 127 C CA 0.783 59.972 59.018 0.285 0.000 1.722 127 C CB -0.940 26.889 27.740 0.148 0.000 2.017 127 C HN 0.690 nan 8.230 nan 0.000 0.488 128 D N 0.126 120.615 120.400 0.149 0.000 2.084 128 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 128 D C 1.870 178.217 176.300 0.079 0.000 0.990 128 D CA 1.246 55.291 54.000 0.074 0.000 0.826 128 D CB -0.438 40.369 40.800 0.013 0.000 0.971 128 D HN 0.456 nan 8.370 nan 0.000 0.453 129 F N 0.638 120.540 119.950 -0.080 0.000 2.087 129 F HA -0.216 4.310 4.527 -0.001 0.000 0.299 129 F C 2.056 177.974 175.800 0.197 0.000 1.100 129 F CA 1.545 59.569 58.000 0.040 0.000 1.226 129 F CB -0.237 38.747 39.000 -0.027 0.000 0.983 129 F HN 0.025 nan 8.300 nan 0.000 0.479 130 L N -0.147 121.245 121.223 0.282 0.000 2.093 130 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 130 L C 2.398 179.315 176.870 0.079 0.000 1.085 130 L CA 1.472 56.428 54.840 0.193 0.000 0.755 130 L CB -0.749 41.433 42.059 0.205 0.000 0.904 130 L HN 0.161 nan 8.230 nan 0.000 0.435 131 E N -0.491 119.712 120.200 0.007 0.000 2.058 131 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 131 E C 2.084 178.621 176.600 -0.104 0.000 0.997 131 E CA 1.911 58.267 56.400 -0.073 0.000 0.801 131 E CB -0.058 29.609 29.700 -0.055 0.000 0.746 131 E HN 0.427 nan 8.360 nan 0.000 0.450 132 T N 0.153 114.602 114.554 -0.176 0.000 2.612 132 T HA -0.111 4.238 4.350 -0.001 0.000 0.259 132 T C 1.436 175.863 174.700 -0.455 0.000 1.065 132 T CA 1.161 63.036 62.100 -0.375 0.000 1.167 132 T CB -0.277 68.234 68.868 -0.594 0.000 0.863 132 T HN 0.304 nan 8.240 nan 0.000 0.407 133 H N -1.155 117.766 119.070 -0.248 0.000 2.539 133 H HA 0.277 4.832 4.556 -0.002 0.000 0.269 133 H C 0.839 175.866 175.328 -0.503 0.000 0.980 133 H CA 0.381 56.192 56.048 -0.394 0.000 1.152 133 H CB 0.247 29.653 29.762 -0.592 0.000 1.407 133 H HN 0.373 nan 8.280 nan 0.000 0.564 134 F N -0.695 119.194 119.950 -0.102 0.000 2.570 134 F HA 0.112 4.638 4.527 -0.001 0.000 0.290 134 F C 2.131 177.929 175.800 -0.004 0.000 0.910 134 F CA -0.138 57.848 58.000 -0.023 0.000 1.119 134 F CB 0.074 39.084 39.000 0.016 0.000 0.922 134 F HN -0.108 nan 8.300 nan 0.000 0.703 135 L N 0.366 121.680 121.223 0.151 0.000 1.970 135 L HA -0.240 4.099 4.340 -0.001 0.000 0.212 135 L C 2.062 178.950 176.870 0.030 0.000 1.071 135 L CA 2.105 56.981 54.840 0.061 0.000 0.751 135 L CB -0.568 41.474 42.059 -0.027 0.000 0.889 135 L HN 0.144 nan 8.230 nan 0.000 0.432 136 D N -0.344 120.051 120.400 -0.008 0.000 2.097 136 D HA -0.203 4.436 4.640 -0.001 0.000 0.195 136 D C 2.098 178.393 176.300 -0.008 0.000 0.989 136 D CA 1.085 55.072 54.000 -0.021 0.000 0.827 136 D CB 0.117 40.888 40.800 -0.048 0.000 0.966 136 D HN 0.142 nan 8.370 nan 0.000 0.456 137 E N 0.562 120.754 120.200 -0.014 0.000 2.097 137 E HA -0.185 4.164 4.350 -0.001 0.000 0.196 137 E C 2.091 178.712 176.600 0.035 0.000 1.000 137 E CA 0.836 57.231 56.400 -0.009 0.000 0.804 137 E CB -0.297 29.373 29.700 -0.049 0.000 0.740 137 E HN 0.482 nan 8.360 nan 0.000 0.454 138 E N 0.419 120.662 120.200 0.071 0.000 2.051 138 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 138 E C 2.387 179.024 176.600 0.062 0.000 0.991 138 E CA 0.760 57.215 56.400 0.091 0.000 0.799 138 E CB -0.313 29.460 29.700 0.122 0.000 0.748 138 E HN 0.125 nan 8.360 nan 0.000 0.449 139 V N 1.849 121.788 119.914 0.041 0.000 2.287 139 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 139 V C 2.330 178.437 176.094 0.020 0.000 1.053 139 V CA 1.957 64.272 62.300 0.026 0.000 1.027 139 V CB -0.539 31.290 31.823 0.010 0.000 0.646 139 V HN 0.207 nan 8.190 nan 0.000 0.447 140 K N -0.182 120.226 120.400 0.014 0.000 2.009 140 K HA -0.199 4.121 4.320 -0.001 0.000 0.210 140 K C 2.179 178.791 176.600 0.021 0.000 1.049 140 K CA 1.652 57.942 56.287 0.006 0.000 0.929 140 K CB -0.589 31.910 32.500 -0.003 0.000 0.714 140 K HN 0.287 nan 8.250 nan 0.000 0.440 141 L N 1.803 123.053 121.223 0.044 0.000 2.042 141 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 141 L C 1.917 178.842 176.870 0.092 0.000 1.076 141 L CA 1.559 56.446 54.840 0.079 0.000 0.749 141 L CB -0.408 41.705 42.059 0.089 0.000 0.893 141 L HN 0.166 nan 8.230 nan 0.000 0.432 142 I N -0.602 120.012 120.570 0.072 0.000 2.202 142 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 142 I C 2.456 178.597 176.117 0.041 0.000 1.091 142 I CA 1.321 62.663 61.300 0.070 0.000 1.368 142 I CB -0.321 37.715 38.000 0.059 0.000 1.058 142 I HN 0.234 nan 8.210 nan 0.000 0.410 143 K N 1.656 122.065 120.400 0.014 0.000 2.097 143 K HA -0.231 4.088 4.320 -0.001 0.000 0.206 143 K C 1.992 178.561 176.600 -0.053 0.000 1.049 143 K CA 1.702 57.979 56.287 -0.016 0.000 0.933 143 K CB -0.266 32.219 32.500 -0.024 0.000 0.717 143 K HN 0.092 nan 8.250 nan 0.000 0.442 144 K N -0.261 120.106 120.400 -0.055 0.000 2.009 144 K HA -0.120 4.199 4.320 -0.001 0.000 0.210 144 K C 2.122 178.607 176.600 -0.192 0.000 1.049 144 K CA 2.007 58.203 56.287 -0.150 0.000 0.929 144 K CB -0.160 32.303 32.500 -0.061 0.000 0.714 144 K HN 0.149 nan 8.250 nan 0.000 0.440 145 M N -0.187 119.430 119.600 0.029 0.000 2.213 145 M HA -0.085 4.394 4.480 -0.001 0.000 0.263 145 M C 2.050 178.393 176.300 0.071 0.000 1.062 145 M CA 1.694 57.079 55.300 0.142 0.000 1.105 145 M CB -0.207 32.529 32.600 0.227 0.000 1.385 145 M HN 0.395 nan 8.290 nan 0.000 0.417 146 G N -0.057 108.755 108.800 0.020 0.000 2.421 146 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.216 146 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.216 146 G C 1.156 176.042 174.900 -0.023 0.000 1.171 146 G CA 1.122 46.227 45.100 0.009 0.000 0.775 146 G HN 0.342 nan 8.290 nan 0.000 0.543 147 D N 0.173 120.515 120.400 -0.096 0.000 2.104 147 D HA -0.108 4.531 4.640 -0.001 0.000 0.194 147 D C 2.220 178.454 176.300 -0.109 0.000 0.994 147 D CA 0.961 54.875 54.000 -0.143 0.000 0.830 147 D CB -0.400 40.250 40.800 -0.249 0.000 0.959 147 D HN 0.270 nan 8.370 nan 0.000 0.452 148 H N 0.484 119.517 119.070 -0.062 0.000 2.352 148 H HA -0.040 4.515 4.556 -0.002 0.000 0.299 148 H C 2.511 177.825 175.328 -0.023 0.000 1.097 148 H CA 0.572 56.570 56.048 -0.083 0.000 1.311 148 H CB -0.552 29.125 29.762 -0.141 0.000 1.377 148 H HN 0.175 nan 8.280 nan 0.000 0.504 149 L N -0.001 121.303 121.223 0.135 0.000 2.046 149 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 149 L C 2.495 179.424 176.870 0.099 0.000 1.077 149 L CA 1.516 56.424 54.840 0.115 0.000 0.747 149 L CB -0.507 41.611 42.059 0.098 0.000 0.896 149 L HN 0.255 nan 8.230 nan 0.000 0.432 150 T N -0.763 113.825 114.554 0.058 0.000 2.746 150 T HA -0.140 4.210 4.350 -0.001 0.000 0.267 150 T C 1.716 176.462 174.700 0.076 0.000 1.039 150 T CA 1.246 63.376 62.100 0.050 0.000 1.142 150 T CB -0.216 68.657 68.868 0.008 0.000 0.866 150 T HN 0.323 nan 8.240 nan 0.000 0.444 151 N N 1.084 119.817 118.700 0.055 0.000 2.171 151 N HA 0.069 4.808 4.740 -0.001 0.000 0.184 151 N C 1.960 177.502 175.510 0.054 0.000 1.021 151 N CA 0.801 53.877 53.050 0.043 0.000 0.854 151 N CB -0.302 38.201 38.487 0.027 0.000 0.994 151 N HN 0.334 nan 8.380 nan 0.000 0.426 152 L N 0.525 121.791 121.223 0.072 0.000 2.046 152 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 152 L C 2.545 179.461 176.870 0.075 0.000 1.077 152 L CA 1.135 56.013 54.840 0.063 0.000 0.747 152 L CB -0.646 41.459 42.059 0.076 0.000 0.896 152 L HN 0.345 nan 8.230 nan 0.000 0.432 153 H N 0.657 119.746 119.070 0.031 0.000 2.389 153 H HA -0.162 4.393 4.556 -0.001 0.000 0.299 153 H C 2.360 177.699 175.328 0.020 0.000 1.081 153 H CA 1.512 57.577 56.048 0.029 0.000 1.345 153 H CB 0.212 29.992 29.762 0.029 0.000 1.393 153 H HN 0.231 nan 8.280 nan 0.000 0.520 154 R N 0.618 121.172 120.500 0.089 0.000 2.189 154 R HA -0.004 4.335 4.340 -0.001 0.000 0.223 154 R C 0.882 177.173 176.300 -0.016 0.000 1.092 154 R CA 0.248 56.371 56.100 0.039 0.000 0.989 154 R CB -0.122 30.208 30.300 0.050 0.000 0.876 154 R HN 0.242 nan 8.270 nan 0.000 0.457 155 L N 1.096 122.307 121.223 -0.021 0.000 2.533 155 L HA 0.141 4.480 4.340 -0.001 0.000 0.239 155 L C 0.767 177.610 176.870 -0.045 0.000 1.376 155 L CA 0.003 54.828 54.840 -0.025 0.000 1.240 155 L CB 0.653 42.704 42.059 -0.013 0.000 1.487 155 L HN 0.445 nan 8.230 nan 0.000 0.419 156 G N -0.753 108.011 108.800 -0.060 0.000 2.625 156 G HA2 0.200 4.159 3.960 -0.001 0.000 0.215 156 G HA3 0.200 4.159 3.960 -0.001 0.000 0.215 156 G C 0.555 175.427 174.900 -0.047 0.000 1.465 156 G CA 0.613 45.672 45.100 -0.068 0.000 0.567 156 G HN 0.489 nan 8.290 nan 0.000 1.088 157 G N 0.759 109.532 108.800 -0.045 0.000 3.392 157 G HA2 0.521 4.480 3.960 -0.001 0.000 0.188 157 G HA3 0.521 4.480 3.960 -0.001 0.000 0.188 157 G C -0.331 174.561 174.900 -0.013 0.000 1.485 157 G CA 0.520 45.605 45.100 -0.025 0.000 0.943 157 G HN 0.129 nan 8.290 nan 0.000 0.627 158 P HA -0.057 nan 4.420 nan 0.000 0.214 158 P C 0.742 178.043 177.300 0.001 0.000 1.163 158 P CA 1.160 64.260 63.100 -0.000 0.000 0.883 158 P CB 0.043 31.746 31.700 0.004 0.000 0.788 159 E N 0.068 120.269 120.200 0.002 0.000 2.357 159 E HA 0.143 4.492 4.350 -0.001 0.000 0.194 159 E C 1.489 178.088 176.600 -0.001 0.000 1.177 159 E CA 0.079 56.481 56.400 0.003 0.000 0.998 159 E CB -0.794 28.911 29.700 0.008 0.000 1.106 159 E HN 0.250 nan 8.360 nan 0.000 0.470 160 A N 0.819 123.636 122.820 -0.004 0.000 2.292 160 A HA -0.001 4.319 4.320 -0.001 0.000 0.205 160 A C 1.263 178.845 177.584 -0.004 0.000 1.243 160 A CA 0.765 52.798 52.037 -0.006 0.000 0.783 160 A CB -0.290 18.706 19.000 -0.007 0.000 0.760 160 A HN 0.247 nan 8.150 nan 0.000 0.498 161 G N -0.320 108.479 108.800 -0.002 0.000 2.547 161 G HA2 0.497 4.456 3.960 -0.001 0.000 0.327 161 G HA3 0.497 4.456 3.960 -0.001 0.000 0.327 161 G C 0.389 175.284 174.900 -0.009 0.000 1.118 161 G CA -0.526 44.574 45.100 0.000 0.000 1.022 161 G HN 0.219 nan 8.290 nan 0.000 0.464 162 L N 2.513 123.728 121.223 -0.014 0.000 2.226 162 L HA 0.298 4.637 4.340 -0.001 0.000 0.218 162 L C 1.985 178.828 176.870 -0.045 0.000 1.162 162 L CA 0.051 54.875 54.840 -0.026 0.000 2.417 162 L CB -0.286 41.759 42.059 -0.023 0.000 2.139 162 L HN 0.475 nan 8.230 nan 0.000 1.037 163 G N 0.051 108.825 108.800 -0.044 0.000 2.563 163 G HA2 0.073 4.032 3.960 -0.001 0.000 0.295 163 G HA3 0.073 4.032 3.960 -0.001 0.000 0.295 163 G C 0.554 175.428 174.900 -0.043 0.000 0.874 163 G CA -0.119 44.945 45.100 -0.061 0.000 1.642 163 G HN 0.467 nan 8.290 nan 0.000 0.483 164 E N 1.252 121.395 120.200 -0.094 0.000 2.007 164 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 164 E C 0.079 176.840 176.600 0.267 0.000 0.999 164 E CA 1.201 57.603 56.400 0.003 0.000 0.811 164 E CB -0.002 29.581 29.700 -0.195 0.000 0.762 164 E HN 0.624 nan 8.360 nan 0.000 0.450 165 Y N 0.000 120.290 120.300 -0.016 0.000 2.660 165 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 165 Y CA 0.000 58.090 58.100 -0.016 0.000 1.940 165 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 165 Y HN 0.000 nan 8.280 nan 0.000 0.758