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_I 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 NLHRLGGP 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 S N -0.211 115.492 115.700 0.006 0.000 2.638 2 S HA 0.795 5.264 4.470 -0.001 0.000 0.298 2 S C 0.420 175.024 174.600 0.005 0.000 1.111 2 S CA -0.546 57.660 58.200 0.010 0.000 1.027 2 S CB 2.524 65.730 63.200 0.011 0.000 1.064 2 S HN 0.510 nan 8.310 nan 0.000 0.525 3 S N -0.540 115.163 115.700 0.005 0.000 2.587 3 S HA 0.115 4.584 4.470 -0.001 0.000 0.252 3 S C 1.013 175.607 174.600 -0.010 0.000 1.282 3 S CA 0.211 58.407 58.200 -0.006 0.000 0.977 3 S CB 0.307 63.497 63.200 -0.016 0.000 1.015 3 S HN 0.916 nan 8.310 nan 0.000 0.557 4 Q N -0.745 119.044 119.800 -0.019 0.000 2.391 4 Q HA 0.211 4.550 4.340 -0.001 0.000 0.243 4 Q C 1.597 177.581 176.000 -0.026 0.000 0.874 4 Q CA 0.493 56.284 55.803 -0.019 0.000 0.950 4 Q CB -0.041 28.686 28.738 -0.018 0.000 1.103 4 Q HN 0.838 nan 8.270 nan 0.000 0.544 5 I N -2.083 118.464 120.570 -0.040 0.000 3.941 5 I HA 0.287 4.456 4.170 -0.001 0.000 0.321 5 I C 0.883 176.962 176.117 -0.063 0.000 1.284 5 I CA -0.538 60.729 61.300 -0.055 0.000 1.226 5 I CB 0.023 37.978 38.000 -0.074 0.000 1.045 5 I HN -0.094 nan 8.210 nan 0.000 0.420 6 R N 3.097 123.567 120.500 -0.050 0.000 2.537 6 R HA 0.053 4.392 4.340 -0.001 0.000 0.281 6 R C -0.445 175.849 176.300 -0.010 0.000 0.988 6 R CA 0.686 56.767 56.100 -0.032 0.000 1.077 6 R CB 0.301 30.609 30.300 0.013 0.000 0.932 6 R HN 0.570 nan 8.270 nan 0.000 0.409 7 Q N 3.730 123.530 119.800 0.000 0.000 2.380 7 Q HA 0.053 4.392 4.340 -0.001 0.000 0.245 7 Q C -1.215 174.809 176.000 0.041 0.000 0.893 7 Q CA -0.457 55.353 55.803 0.012 0.000 0.922 7 Q CB 1.050 29.781 28.738 -0.013 0.000 1.432 7 Q HN 0.885 nan 8.270 nan 0.000 0.434 8 N N 2.114 120.848 118.700 0.057 0.000 2.747 8 N HA -0.252 4.487 4.740 -0.001 0.000 0.249 8 N C -2.156 173.437 175.510 0.138 0.000 1.107 8 N CA 0.946 54.038 53.050 0.071 0.000 0.707 8 N CB -0.987 37.533 38.487 0.055 0.000 1.054 8 N HN 0.569 nan 8.380 nan 0.000 0.555 9 Y N 0.946 121.230 120.300 -0.027 0.000 2.388 9 Y HA 0.477 5.027 4.550 -0.001 0.000 0.328 9 Y C 0.177 176.062 175.900 -0.024 0.000 0.963 9 Y CA -0.764 57.318 58.100 -0.030 0.000 1.240 9 Y CB 0.476 38.908 38.460 -0.046 0.000 1.118 9 Y HN 0.227 nan 8.280 nan 0.000 0.484 10 S N 1.504 117.050 115.700 -0.257 0.000 2.585 10 S HA 0.070 4.539 4.470 -0.001 0.000 0.273 10 S C 1.287 175.695 174.600 -0.319 0.000 1.339 10 S CA 0.035 58.102 58.200 -0.221 0.000 1.028 10 S CB 1.188 64.286 63.200 -0.171 0.000 0.906 10 S HN 0.795 nan 8.310 nan 0.000 0.528 11 T N -0.991 113.460 114.554 -0.171 0.000 2.915 11 T HA -0.106 4.243 4.350 -0.001 0.000 0.269 11 T C 0.925 175.532 174.700 -0.156 0.000 1.071 11 T CA 1.416 63.432 62.100 -0.141 0.000 1.132 11 T CB -0.715 68.111 68.868 -0.070 0.000 0.878 11 T HN 0.633 nan 8.240 nan 0.000 0.479 12 D N 1.026 121.336 120.400 -0.150 0.000 2.084 12 D HA -0.057 4.583 4.640 -0.001 0.000 0.194 12 D C 2.207 178.412 176.300 -0.158 0.000 0.990 12 D CA 1.144 55.071 54.000 -0.122 0.000 0.826 12 D CB -0.317 40.425 40.800 -0.096 0.000 0.971 12 D HN 0.231 nan 8.370 nan 0.000 0.453 13 V N 0.605 120.368 119.914 -0.251 0.000 2.295 13 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 13 V C 2.308 178.220 176.094 -0.302 0.000 1.049 13 V CA 1.802 63.927 62.300 -0.291 0.000 1.024 13 V CB -0.507 31.064 31.823 -0.421 0.000 0.648 13 V HN 0.284 nan 8.190 nan 0.000 0.447 14 E N 0.339 120.268 120.200 -0.452 0.000 2.097 14 E HA -0.293 4.057 4.350 -0.001 0.000 0.196 14 E C 2.150 178.708 176.600 -0.070 0.000 1.000 14 E CA 1.769 58.061 56.400 -0.180 0.000 0.804 14 E CB -0.201 29.444 29.700 -0.093 0.000 0.740 14 E HN 0.579 nan 8.360 nan 0.000 0.454 15 A N 0.641 123.407 122.820 -0.091 0.000 1.968 15 A HA 0.083 4.402 4.320 -0.001 0.000 0.217 15 A C 2.265 179.819 177.584 -0.050 0.000 1.169 15 A CA 1.352 53.352 52.037 -0.062 0.000 0.638 15 A CB -0.374 18.591 19.000 -0.057 0.000 0.812 15 A HN 0.401 nan 8.150 nan 0.000 0.446 16 A N -0.462 122.326 122.820 -0.055 0.000 1.929 16 A HA 0.094 4.414 4.320 -0.001 0.000 0.216 16 A C 2.153 179.731 177.584 -0.009 0.000 1.176 16 A CA 1.477 53.496 52.037 -0.030 0.000 0.628 16 A CB -0.762 18.219 19.000 -0.031 0.000 0.816 16 A HN 0.321 nan 8.150 nan 0.000 0.444 17 V N 1.165 121.075 119.914 -0.006 0.000 2.343 17 V HA -0.279 3.841 4.120 -0.001 0.000 0.247 17 V C 2.340 178.435 176.094 0.001 0.000 1.051 17 V CA 2.144 64.457 62.300 0.023 0.000 1.036 17 V CB -0.976 30.881 31.823 0.058 0.000 0.654 17 V HN 0.541 nan 8.190 nan 0.000 0.451 18 N N -0.082 118.597 118.700 -0.035 0.000 2.069 18 N HA -0.156 4.583 4.740 -0.001 0.000 0.191 18 N C 2.151 177.627 175.510 -0.057 0.000 1.031 18 N CA 1.881 54.878 53.050 -0.087 0.000 0.852 18 N CB -0.439 37.980 38.487 -0.114 0.000 1.018 18 N HN 0.406 nan 8.380 nan 0.000 0.423 19 S N 0.391 116.074 115.700 -0.028 0.000 2.423 19 S HA -0.001 4.469 4.470 -0.001 0.000 0.231 19 S C 1.780 176.395 174.600 0.024 0.000 1.014 19 S CA 0.278 58.474 58.200 -0.008 0.000 0.965 19 S CB -0.140 63.055 63.200 -0.008 0.000 0.785 19 S HN 0.194 nan 8.310 nan 0.000 0.495 20 L N 1.267 122.516 121.223 0.044 0.000 2.217 20 L HA 0.092 4.431 4.340 -0.001 0.000 0.211 20 L C 2.063 179.052 176.870 0.199 0.000 1.107 20 L CA 1.280 56.183 54.840 0.106 0.000 0.783 20 L CB -0.449 41.671 42.059 0.101 0.000 0.919 20 L HN 0.148 nan 8.230 nan 0.000 0.442 21 V N 0.082 120.071 119.914 0.124 0.000 2.358 21 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 21 V C 2.480 178.642 176.094 0.113 0.000 1.047 21 V CA 1.933 64.319 62.300 0.144 0.000 1.035 21 V CB -0.942 30.896 31.823 0.024 0.000 0.658 21 V HN 0.620 nan 8.190 nan 0.000 0.452 22 N N 0.260 118.990 118.700 0.051 0.000 2.166 22 N HA -0.176 4.563 4.740 -0.001 0.000 0.186 22 N C 1.884 177.431 175.510 0.061 0.000 1.019 22 N CA 1.447 54.520 53.050 0.038 0.000 0.856 22 N CB -0.090 38.411 38.487 0.022 0.000 0.993 22 N HN 0.378 nan 8.380 nan 0.000 0.426 23 L N 0.420 121.686 121.223 0.071 0.000 2.046 23 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 23 L C 1.811 178.695 176.870 0.024 0.000 1.077 23 L CA 1.498 56.352 54.840 0.024 0.000 0.747 23 L CB -0.780 41.266 42.059 -0.022 0.000 0.896 23 L HN 0.174 nan 8.230 nan 0.000 0.432 24 Y N -1.375 118.990 120.300 0.108 0.000 2.314 24 Y HA -0.139 4.410 4.550 -0.001 0.000 0.293 24 Y C 2.290 178.337 175.900 0.244 0.000 1.129 24 Y CA 1.129 59.358 58.100 0.214 0.000 1.201 24 Y CB -0.108 38.538 38.460 0.309 0.000 0.999 24 Y HN 0.105 nan 8.280 nan 0.000 0.541 25 L N -0.452 120.892 121.223 0.202 0.000 2.046 25 L HA -0.272 4.067 4.340 -0.001 0.000 0.208 25 L C 2.530 179.473 176.870 0.121 0.000 1.077 25 L CA 1.531 56.371 54.840 -0.000 0.000 0.747 25 L CB -0.457 41.497 42.059 -0.175 0.000 0.896 25 L HN 0.251 nan 8.230 nan 0.000 0.432 26 Q N -0.418 119.454 119.800 0.120 0.000 2.046 26 Q HA -0.212 4.128 4.340 -0.001 0.000 0.200 26 Q C 2.312 178.400 176.000 0.146 0.000 0.975 26 Q CA 1.695 57.584 55.803 0.142 0.000 0.836 26 Q CB -0.078 28.708 28.738 0.079 0.000 0.896 26 Q HN 0.533 nan 8.270 nan 0.000 0.428 27 A N -0.129 122.756 122.820 0.109 0.000 1.902 27 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 27 A C 2.163 179.879 177.584 0.220 0.000 1.181 27 A CA 1.795 53.876 52.037 0.073 0.000 0.623 27 A CB -1.015 18.023 19.000 0.063 0.000 0.818 27 A HN 0.435 nan 8.150 nan 0.000 0.443 28 S N -1.928 113.979 115.700 0.346 0.000 2.370 28 S HA -0.205 4.264 4.470 -0.001 0.000 0.226 28 S C 1.953 176.780 174.600 0.378 0.000 1.033 28 S CA 1.700 60.144 58.200 0.406 0.000 1.011 28 S CB -0.538 62.933 63.200 0.452 0.000 0.852 28 S HN 0.589 nan 8.310 nan 0.000 0.457 29 Y N 2.438 122.831 120.300 0.155 0.000 2.114 29 Y HA -0.074 4.475 4.550 -0.001 0.000 0.284 29 Y C 2.743 178.695 175.900 0.086 0.000 1.143 29 Y CA 1.863 60.033 58.100 0.117 0.000 1.135 29 Y CB -1.306 37.203 38.460 0.081 0.000 0.980 29 Y HN 0.286 nan 8.280 nan 0.000 0.499 30 T N -0.049 114.563 114.554 0.098 0.000 2.665 30 T HA -0.251 4.099 4.350 -0.001 0.000 0.268 30 T C 1.685 176.226 174.700 -0.265 0.000 1.035 30 T CA 1.979 63.992 62.100 -0.144 0.000 1.151 30 T CB -0.701 67.998 68.868 -0.281 0.000 0.862 30 T HN 0.312 nan 8.240 nan 0.000 0.438 31 Y N 0.748 121.008 120.300 -0.068 0.000 2.274 31 Y HA 0.020 4.569 4.550 -0.001 0.000 0.290 31 Y C 2.138 178.038 175.900 -0.000 0.000 1.145 31 Y CA 0.125 58.168 58.100 -0.094 0.000 1.203 31 Y CB -0.725 37.737 38.460 0.004 0.000 0.984 31 Y HN 0.122 nan 8.280 nan 0.000 0.533 32 L N -1.084 120.304 121.223 0.276 0.000 2.083 32 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 32 L C 2.551 179.624 176.870 0.338 0.000 1.083 32 L CA 1.971 57.016 54.840 0.341 0.000 0.752 32 L CB -0.980 41.333 42.059 0.423 0.000 0.899 32 L HN 0.131 nan 8.230 nan 0.000 0.433 33 S N -1.050 114.771 115.700 0.201 0.000 2.382 33 S HA -0.137 4.333 4.470 -0.001 0.000 0.228 33 S C 2.006 176.717 174.600 0.185 0.000 1.027 33 S CA 1.486 59.825 58.200 0.232 0.000 0.991 33 S CB -0.353 62.998 63.200 0.251 0.000 0.823 33 S HN 0.481 nan 8.310 nan 0.000 0.469 34 L N 0.782 121.869 121.223 -0.227 0.000 2.056 34 L HA 0.042 4.381 4.340 -0.001 0.000 0.207 34 L C 2.798 179.747 176.870 0.130 0.000 1.078 34 L CA 1.208 55.753 54.840 -0.492 0.000 0.749 34 L CB -0.980 40.441 42.059 -1.062 0.000 0.901 34 L HN 0.457 nan 8.230 nan 0.000 0.433 35 G N -0.375 108.541 108.800 0.193 0.000 2.459 35 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.217 35 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.217 35 G C 1.374 176.321 174.900 0.078 0.000 1.183 35 G CA 0.723 45.935 45.100 0.187 0.000 0.776 35 G HN 0.261 nan 8.290 nan 0.000 0.552 36 F N -0.834 119.250 119.950 0.224 0.000 2.502 36 F HA 0.116 4.643 4.527 -0.001 0.000 0.298 36 F C 2.190 178.102 175.800 0.186 0.000 1.111 36 F CA 0.482 58.595 58.000 0.189 0.000 1.445 36 F CB -0.127 38.967 39.000 0.158 0.000 1.081 36 F HN 0.215 nan 8.300 nan 0.000 0.558 37 Y N -0.254 120.164 120.300 0.197 0.000 2.200 37 Y HA -0.206 4.343 4.550 -0.001 0.000 0.290 37 Y C 1.671 177.530 175.900 -0.068 0.000 1.137 37 Y CA 1.365 59.489 58.100 0.040 0.000 1.163 37 Y CB -0.847 37.615 38.460 0.002 0.000 0.988 37 Y HN -0.005 nan 8.280 nan 0.000 0.518 38 F N 0.169 120.142 119.950 0.039 0.000 2.699 38 F HA 0.008 4.534 4.527 -0.001 0.000 0.298 38 F C 1.845 177.619 175.800 -0.043 0.000 1.154 38 F CA 1.271 59.236 58.000 -0.059 0.000 1.457 38 F CB -0.385 38.685 39.000 0.115 0.000 1.106 38 F HN 0.144 nan 8.300 nan 0.000 0.585 39 D N -0.145 120.326 120.400 0.119 0.000 2.333 39 D HA -0.005 4.635 4.640 -0.001 0.000 0.208 39 D C 0.735 177.075 176.300 0.067 0.000 0.984 39 D CA 0.128 54.183 54.000 0.092 0.000 0.873 39 D CB 0.171 41.026 40.800 0.091 0.000 0.935 39 D HN 0.006 nan 8.370 nan 0.000 0.521 40 R N 1.301 121.808 120.500 0.013 0.000 2.583 40 R HA -0.014 4.325 4.340 -0.001 0.000 0.274 40 R C 1.246 177.535 176.300 -0.018 0.000 0.998 40 R CA 0.668 56.760 56.100 -0.013 0.000 1.081 40 R CB 0.391 30.628 30.300 -0.105 0.000 0.940 40 R HN 0.337 nan 8.270 nan 0.000 0.413 41 D N 2.421 122.826 120.400 0.007 0.000 2.311 41 D HA -0.188 4.451 4.640 -0.001 0.000 0.212 41 D C 0.367 176.665 176.300 -0.004 0.000 0.972 41 D CA 1.143 55.148 54.000 0.009 0.000 0.887 41 D CB 0.029 40.840 40.800 0.017 0.000 0.915 41 D HN 0.617 nan 8.370 nan 0.000 0.497 42 D N 0.113 120.500 120.400 -0.023 0.000 2.369 42 D HA -0.003 4.636 4.640 -0.001 0.000 0.211 42 D C 1.687 177.959 176.300 -0.045 0.000 1.077 42 D CA -0.159 53.827 54.000 -0.024 0.000 0.842 42 D CB 0.333 41.124 40.800 -0.016 0.000 0.947 42 D HN 0.255 nan 8.370 nan 0.000 0.509 43 V N 0.246 120.111 119.914 -0.081 0.000 2.996 43 V HA 0.355 4.474 4.120 -0.001 0.000 0.235 43 V C 1.098 177.205 176.094 0.020 0.000 1.205 43 V CA 0.275 62.523 62.300 -0.088 0.000 1.225 43 V CB -0.447 31.170 31.823 -0.344 0.000 0.995 43 V HN 0.322 nan 8.190 nan 0.000 0.484 44 A N 1.145 123.977 122.820 0.019 0.000 2.261 44 A HA -0.217 4.102 4.320 -0.001 0.000 0.282 44 A C 0.078 177.706 177.584 0.074 0.000 1.403 44 A CA 0.899 52.964 52.037 0.047 0.000 0.753 44 A CB -1.787 17.230 19.000 0.029 0.000 1.125 44 A HN 0.474 nan 8.150 nan 0.000 0.358 45 L N 0.502 121.802 121.223 0.128 0.000 2.581 45 L HA 0.211 4.550 4.340 -0.001 0.000 0.241 45 L C 1.409 178.314 176.870 0.058 0.000 1.265 45 L CA 0.079 54.974 54.840 0.092 0.000 0.954 45 L CB 0.700 42.830 42.059 0.119 0.000 1.269 45 L HN 0.813 nan 8.230 nan 0.000 0.475 46 E N 1.774 121.995 120.200 0.035 0.000 2.086 46 E HA -0.230 4.119 4.350 -0.001 0.000 0.200 46 E C 1.917 178.527 176.600 0.018 0.000 1.012 46 E CA 1.969 58.383 56.400 0.024 0.000 0.812 46 E CB 0.190 29.889 29.700 -0.003 0.000 0.743 46 E HN 0.773 nan 8.360 nan 0.000 0.453 47 G N 0.031 108.818 108.800 -0.022 0.000 2.440 47 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 47 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 47 G C 1.619 176.478 174.900 -0.069 0.000 1.154 47 G CA 1.087 46.167 45.100 -0.033 0.000 0.767 47 G HN 0.263 nan 8.290 nan 0.000 0.552 48 V N 0.576 120.385 119.914 -0.176 0.000 2.453 48 V HA -0.118 4.001 4.120 -0.001 0.000 0.247 48 V C 2.942 178.978 176.094 -0.096 0.000 1.048 48 V CA 1.945 64.039 62.300 -0.343 0.000 1.049 48 V CB -0.200 31.177 31.823 -0.744 0.000 0.672 48 V HN 0.470 nan 8.190 nan 0.000 0.457 49 S N -0.678 115.059 115.700 0.062 0.000 2.356 49 S HA -0.299 4.170 4.470 -0.001 0.000 0.223 49 S C 2.147 176.825 174.600 0.131 0.000 1.032 49 S CA 1.941 60.266 58.200 0.209 0.000 1.005 49 S CB -0.554 62.741 63.200 0.159 0.000 0.867 49 S HN 0.778 nan 8.310 nan 0.000 0.449 50 H N -0.861 118.204 119.070 -0.007 0.000 2.353 50 H HA -0.136 4.420 4.556 -0.001 0.000 0.300 50 H C 2.096 177.398 175.328 -0.044 0.000 1.090 50 H CA 1.816 57.845 56.048 -0.032 0.000 1.327 50 H CB -0.434 29.309 29.762 -0.030 0.000 1.383 50 H HN 0.561 nan 8.280 nan 0.000 0.508 51 F N 0.959 120.744 119.950 -0.275 0.000 2.046 51 F HA -0.234 4.292 4.527 -0.001 0.000 0.297 51 F C 2.021 177.567 175.800 -0.423 0.000 1.123 51 F CA 1.775 59.505 58.000 -0.451 0.000 1.199 51 F CB -1.100 37.519 39.000 -0.635 0.000 0.972 51 F HN 0.068 nan 8.300 nan 0.000 0.474 52 F N 0.356 120.107 119.950 -0.332 0.000 2.234 52 F HA -0.089 4.437 4.527 -0.001 0.000 0.299 52 F C 2.486 178.103 175.800 -0.306 0.000 1.087 52 F CA 1.031 58.815 58.000 -0.359 0.000 1.340 52 F CB -0.424 38.591 39.000 0.025 0.000 1.031 52 F HN -0.135 nan 8.300 nan 0.000 0.500 53 R N 0.388 120.849 120.500 -0.066 0.000 2.092 53 R HA -0.130 4.210 4.340 -0.001 0.000 0.231 53 R C 1.887 178.076 176.300 -0.185 0.000 1.119 53 R CA 1.371 57.420 56.100 -0.085 0.000 0.970 53 R CB -0.428 29.820 30.300 -0.086 0.000 0.864 53 R HN 0.399 nan 8.270 nan 0.000 0.440 54 E N 0.725 120.719 120.200 -0.343 0.000 2.106 54 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 54 E C 1.983 178.377 176.600 -0.344 0.000 0.984 54 E CA 0.821 57.013 56.400 -0.347 0.000 0.806 54 E CB -0.018 29.422 29.700 -0.434 0.000 0.750 54 E HN 0.279 nan 8.360 nan 0.000 0.458 55 L N 0.510 121.423 121.223 -0.516 0.000 2.141 55 L HA -0.117 4.222 4.340 -0.001 0.000 0.209 55 L C 2.515 179.123 176.870 -0.437 0.000 1.094 55 L CA 0.774 55.220 54.840 -0.656 0.000 0.763 55 L CB -0.320 40.990 42.059 -1.249 0.000 0.908 55 L HN 0.127 nan 8.230 nan 0.000 0.437 56 A N -0.255 122.431 122.820 -0.224 0.000 1.902 56 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 56 A C 2.194 179.806 177.584 0.046 0.000 1.181 56 A CA 1.833 53.904 52.037 0.057 0.000 0.623 56 A CB -0.358 18.727 19.000 0.142 0.000 0.818 56 A HN 0.326 nan 8.150 nan 0.000 0.443 57 E N -0.053 120.127 120.200 -0.035 0.000 2.158 57 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 57 E C 1.914 178.473 176.600 -0.067 0.000 0.982 57 E CA 1.101 57.477 56.400 -0.039 0.000 0.823 57 E CB -0.152 29.515 29.700 -0.055 0.000 0.766 57 E HN 0.711 nan 8.360 nan 0.000 0.468 58 E N -0.100 120.046 120.200 -0.090 0.000 2.072 58 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 58 E C 1.751 178.358 176.600 0.012 0.000 0.985 58 E CA 0.830 57.189 56.400 -0.068 0.000 0.801 58 E CB 0.096 29.738 29.700 -0.098 0.000 0.750 58 E HN 0.030 nan 8.360 nan 0.000 0.452 59 K N 0.666 121.123 120.400 0.094 0.000 2.097 59 K HA -0.109 4.210 4.320 -0.001 0.000 0.205 59 K C 2.013 178.669 176.600 0.094 0.000 1.050 59 K CA 0.693 57.159 56.287 0.299 0.000 0.938 59 K CB -0.320 32.441 32.500 0.435 0.000 0.718 59 K HN 0.069 nan 8.250 nan 0.000 0.442 60 R N 1.605 122.057 120.500 -0.080 0.000 2.073 60 R HA -0.130 4.210 4.340 -0.001 0.000 0.234 60 R C 1.772 177.630 176.300 -0.736 0.000 1.134 60 R CA 1.619 57.387 56.100 -0.553 0.000 0.952 60 R CB 0.009 30.200 30.300 -0.183 0.000 0.850 60 R HN 0.262 nan 8.270 nan 0.000 0.433 61 E N -1.038 118.966 120.200 -0.327 0.000 2.268 61 E HA -0.107 4.242 4.350 -0.001 0.000 0.195 61 E C 1.746 178.215 176.600 -0.218 0.000 0.995 61 E CA 0.795 57.048 56.400 -0.245 0.000 0.836 61 E CB -0.037 29.569 29.700 -0.156 0.000 0.763 61 E HN 0.570 nan 8.360 nan 0.000 0.491 62 G N 1.348 110.029 108.800 -0.199 0.000 2.464 62 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.214 62 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.214 62 G C 1.477 176.296 174.900 -0.136 0.000 1.218 62 G CA 1.005 46.021 45.100 -0.140 0.000 0.794 62 G HN 0.424 nan 8.290 nan 0.000 0.542 63 Y N 0.379 120.622 120.300 -0.096 0.000 2.421 63 Y HA 0.195 4.745 4.550 -0.001 0.000 0.292 63 Y C 2.298 178.245 175.900 0.078 0.000 1.136 63 Y CA 1.118 59.224 58.100 0.011 0.000 1.255 63 Y CB -0.478 38.057 38.460 0.125 0.000 0.991 63 Y HN 0.296 nan 8.280 nan 0.000 0.552 64 E N 0.720 120.892 120.200 -0.048 0.000 2.072 64 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 64 E C 2.250 178.896 176.600 0.076 0.000 0.985 64 E CA 0.814 57.237 56.400 0.038 0.000 0.801 64 E CB -0.168 29.473 29.700 -0.098 0.000 0.750 64 E HN 0.476 nan 8.360 nan 0.000 0.452 65 R N 0.659 121.200 120.500 0.069 0.000 2.115 65 R HA -0.082 4.257 4.340 -0.001 0.000 0.230 65 R C 2.316 178.811 176.300 0.326 0.000 1.111 65 R CA 0.641 56.830 56.100 0.147 0.000 0.976 65 R CB -0.025 30.305 30.300 0.050 0.000 0.870 65 R HN 0.154 nan 8.270 nan 0.000 0.445 66 L N 0.295 121.715 121.223 0.330 0.000 2.027 66 L HA -0.170 4.169 4.340 -0.001 0.000 0.206 66 L C 2.277 179.206 176.870 0.097 0.000 1.074 66 L CA 1.093 56.085 54.840 0.254 0.000 0.745 66 L CB -0.243 41.920 42.059 0.175 0.000 0.898 66 L HN 0.239 nan 8.230 nan 0.000 0.433 67 L N -0.297 121.000 121.223 0.124 0.000 2.093 67 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 67 L C 2.641 179.536 176.870 0.040 0.000 1.085 67 L CA 1.206 56.098 54.840 0.086 0.000 0.755 67 L CB -0.404 41.759 42.059 0.173 0.000 0.904 67 L HN 0.239 nan 8.230 nan 0.000 0.435 68 K N 0.030 120.459 120.400 0.049 0.000 2.057 68 K HA -0.226 4.093 4.320 -0.001 0.000 0.207 68 K C 2.283 178.854 176.600 -0.048 0.000 1.049 68 K CA 1.330 57.625 56.287 0.014 0.000 0.931 68 K CB -0.082 32.437 32.500 0.032 0.000 0.714 68 K HN 0.128 nan 8.250 nan 0.000 0.440 69 M N 1.145 120.687 119.600 -0.096 0.000 2.117 69 M HA -0.212 4.268 4.480 -0.001 0.000 0.262 69 M C 2.150 178.290 176.300 -0.267 0.000 1.065 69 M CA 1.856 56.990 55.300 -0.276 0.000 1.114 69 M CB -0.428 31.728 32.600 -0.740 0.000 1.361 69 M HN 0.221 nan 8.290 nan 0.000 0.408 70 Q N 1.064 120.758 119.800 -0.177 0.000 2.077 70 Q HA -0.199 4.141 4.340 -0.001 0.000 0.206 70 Q C 1.571 177.459 176.000 -0.186 0.000 0.989 70 Q CA 2.456 58.171 55.803 -0.146 0.000 0.853 70 Q CB -0.375 28.333 28.738 -0.049 0.000 0.907 70 Q HN 0.534 nan 8.270 nan 0.000 0.418 71 N N -0.254 118.371 118.700 -0.124 0.000 2.142 71 N HA -0.117 4.623 4.740 -0.001 0.000 0.186 71 N C 1.600 177.018 175.510 -0.155 0.000 1.023 71 N CA 1.307 54.293 53.050 -0.107 0.000 0.852 71 N CB -0.175 38.281 38.487 -0.052 0.000 0.998 71 N HN 0.439 nan 8.380 nan 0.000 0.424 72 Q N 0.017 119.713 119.800 -0.174 0.000 2.226 72 Q HA -0.025 4.314 4.340 -0.001 0.000 0.204 72 Q C 1.372 177.199 176.000 -0.289 0.000 0.975 72 Q CA 0.853 56.540 55.803 -0.192 0.000 0.866 72 Q CB 0.114 28.753 28.738 -0.166 0.000 0.915 72 Q HN 0.224 nan 8.270 nan 0.000 0.440 73 R N -1.065 119.177 120.500 -0.429 0.000 2.210 73 R HA 0.053 4.392 4.340 -0.001 0.000 0.203 73 R C 1.342 177.358 176.300 -0.473 0.000 1.010 73 R CA 0.933 56.657 56.100 -0.628 0.000 1.008 73 R CB 0.263 29.776 30.300 -1.312 0.000 0.923 73 R HN 0.424 nan 8.270 nan 0.000 0.469 74 G N -0.205 108.401 108.800 -0.323 0.000 2.148 74 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.203 74 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.203 74 G C 0.396 175.241 174.900 -0.093 0.000 0.993 74 G CA -0.135 44.866 45.100 -0.164 0.000 0.661 74 G HN 0.593 nan 8.290 nan 0.000 0.518 75 G N -0.544 108.181 108.800 -0.125 0.000 2.476 75 G HA2 0.616 4.575 3.960 -0.001 0.000 0.286 75 G HA3 0.616 4.575 3.960 -0.001 0.000 0.286 75 G C -0.230 174.676 174.900 0.010 0.000 1.177 75 G CA -0.678 44.453 45.100 0.052 0.000 0.870 75 G HN 0.273 nan 8.290 nan 0.000 0.528 76 R N 0.146 120.660 120.500 0.024 0.000 2.387 76 R HA 0.541 4.881 4.340 -0.001 0.000 0.314 76 R C 0.151 176.429 176.300 -0.038 0.000 0.958 76 R CA -0.846 55.252 56.100 -0.003 0.000 0.846 76 R CB 1.271 31.574 30.300 0.005 0.000 1.147 76 R HN 0.625 nan 8.270 nan 0.000 0.447 77 A N 4.323 127.099 122.820 -0.072 0.000 2.440 77 A HA 0.444 4.763 4.320 -0.001 0.000 0.251 77 A C -0.172 177.258 177.584 -0.256 0.000 1.089 77 A CA -0.116 51.788 52.037 -0.221 0.000 0.779 77 A CB 0.269 19.093 19.000 -0.293 0.000 1.022 77 A HN 0.626 nan 8.150 nan 0.000 0.492 78 L N 2.613 123.618 121.223 -0.363 0.000 2.372 78 L HA 0.463 4.802 4.340 -0.001 0.000 0.274 78 L C -1.210 175.448 176.870 -0.353 0.000 0.988 78 L CA -0.248 54.458 54.840 -0.224 0.000 0.833 78 L CB 1.411 43.408 42.059 -0.103 0.000 1.236 78 L HN 0.677 nan 8.230 nan 0.000 0.410 79 F N 1.700 121.644 119.950 -0.009 0.000 2.399 79 F HA 0.545 5.072 4.527 -0.001 0.000 0.328 79 F C 0.551 176.339 175.800 -0.020 0.000 1.084 79 F CA -0.383 57.604 58.000 -0.022 0.000 1.053 79 F CB 1.315 40.296 39.000 -0.033 0.000 1.209 79 F HN 0.396 nan 8.300 nan 0.000 0.502 80 Q N 0.195 120.092 119.800 0.162 0.000 2.668 80 Q HA 0.309 4.648 4.340 -0.001 0.000 0.298 80 Q C -1.429 174.615 176.000 0.072 0.000 1.071 80 Q CA -1.071 54.783 55.803 0.085 0.000 0.789 80 Q CB 1.301 30.064 28.738 0.043 0.000 1.497 80 Q HN 0.481 nan 8.270 nan 0.000 0.460 81 D N 0.648 121.075 120.400 0.045 0.000 2.423 81 D HA 0.169 4.809 4.640 -0.001 0.000 0.238 81 D C -0.216 176.106 176.300 0.037 0.000 1.142 81 D CA 0.474 54.494 54.000 0.032 0.000 0.884 81 D CB 0.477 41.295 40.800 0.030 0.000 1.199 81 D HN 0.237 nan 8.370 nan 0.000 0.438 82 I N 2.205 122.793 120.570 0.029 0.000 2.306 82 I HA 0.084 4.253 4.170 -0.001 0.000 0.288 82 I C 0.745 176.938 176.117 0.127 0.000 1.036 82 I CA -0.749 60.581 61.300 0.051 0.000 1.221 82 I CB 0.646 38.626 38.000 -0.033 0.000 1.385 82 I HN 0.018 nan 8.210 nan 0.000 0.472 83 K N 7.446 127.917 120.400 0.118 0.000 2.451 83 K HA 0.063 4.382 4.320 -0.001 0.000 0.280 83 K C 0.193 176.897 176.600 0.173 0.000 1.020 83 K CA -0.177 56.179 56.287 0.114 0.000 1.008 83 K CB 0.756 33.293 32.500 0.062 0.000 0.917 83 K HN 0.609 nan 8.250 nan 0.000 0.478 84 K N 3.837 124.311 120.400 0.123 0.000 2.286 84 K HA 0.130 4.450 4.320 -0.001 0.000 0.256 84 K C -2.373 174.169 176.600 -0.096 0.000 0.999 84 K CA -1.065 55.215 56.287 -0.011 0.000 0.908 84 K CB -0.303 32.168 32.500 -0.049 0.000 0.981 84 K HN 0.217 nan 8.250 nan 0.000 0.500 85 P HA -0.041 nan 4.420 nan 0.000 0.268 85 P C -0.111 177.146 177.300 -0.072 0.000 1.205 85 P CA 0.087 63.146 63.100 -0.068 0.000 0.771 85 P CB 0.913 32.617 31.700 0.006 0.000 0.858 86 A N 2.552 125.360 122.820 -0.019 0.000 2.076 86 A HA -0.131 4.188 4.320 -0.001 0.000 0.220 86 A C 0.863 178.270 177.584 -0.294 0.000 1.160 86 A CA 1.571 53.542 52.037 -0.109 0.000 0.653 86 A CB -0.406 18.565 19.000 -0.047 0.000 0.801 86 A HN 0.508 nan 8.150 nan 0.000 0.455 87 E N -1.792 118.072 120.200 -0.560 0.000 2.378 87 E HA 0.354 4.704 4.350 -0.001 0.000 0.265 87 E C -0.645 175.477 176.600 -0.797 0.000 0.932 87 E CA -0.622 55.235 56.400 -0.905 0.000 0.795 87 E CB 1.045 29.735 29.700 -1.684 0.000 1.296 87 E HN 0.106 nan 8.360 nan 0.000 0.438 88 D N 0.201 120.170 120.400 -0.718 0.000 2.514 88 D HA 0.109 4.748 4.640 -0.001 0.000 0.249 88 D C -0.431 175.515 176.300 -0.590 0.000 1.036 88 D CA 0.668 54.389 54.000 -0.466 0.000 0.911 88 D CB 1.013 41.643 40.800 -0.283 0.000 1.145 88 D HN 0.303 nan 8.370 nan 0.000 0.495 89 E N -0.626 119.073 120.200 -0.835 0.000 2.266 89 E HA 0.267 4.616 4.350 -0.001 0.000 0.268 89 E C -0.502 175.305 176.600 -1.322 0.000 0.879 89 E CA -0.605 55.211 56.400 -0.973 0.000 0.762 89 E CB 1.839 31.285 29.700 -0.423 0.000 1.199 89 E HN 0.019 nan 8.360 nan 0.000 0.422 90 W N 1.754 122.216 121.300 -1.397 0.000 3.123 90 W HA 0.322 4.982 4.660 -0.001 0.000 0.383 90 W C 1.106 177.431 176.519 -0.323 0.000 1.102 90 W CA 0.264 57.166 57.345 -0.738 0.000 1.865 90 W CB 0.569 29.637 29.460 -0.655 0.000 1.111 90 W HN 0.972 nan 8.180 nan 0.000 0.621 91 G N 1.604 110.341 108.800 -0.104 0.000 2.550 91 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.277 91 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.277 91 G C 0.231 175.317 174.900 0.310 0.000 1.190 91 G CA 0.084 45.261 45.100 0.128 0.000 0.971 91 G HN 0.147 nan 8.290 nan 0.000 0.559 92 K N 0.138 120.697 120.400 0.265 0.000 2.106 92 K HA 0.566 4.886 4.320 -0.001 0.000 0.246 92 K C 1.892 178.727 176.600 0.392 0.000 0.987 92 K CA -0.033 56.443 56.287 0.315 0.000 0.904 92 K CB 0.850 33.465 32.500 0.190 0.000 1.071 92 K HN 0.533 nan 8.250 nan 0.000 0.453 93 T N 1.341 116.130 114.554 0.392 0.000 2.594 93 T HA -0.196 4.153 4.350 -0.001 0.000 0.266 93 T C -1.155 173.694 174.700 0.249 0.000 1.070 93 T CA 1.749 64.033 62.100 0.306 0.000 1.166 93 T CB -1.191 67.737 68.868 0.100 0.000 0.862 93 T HN 0.498 nan 8.240 nan 0.000 0.436 94 P HA -0.069 nan 4.420 nan 0.000 0.215 94 P C 1.273 178.679 177.300 0.177 0.000 1.157 94 P CA 1.192 64.378 63.100 0.143 0.000 0.868 94 P CB -0.152 31.599 31.700 0.086 0.000 0.788 95 D N -0.586 119.926 120.400 0.187 0.000 2.123 95 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 95 D C 1.954 178.394 176.300 0.233 0.000 0.992 95 D CA 1.708 55.817 54.000 0.182 0.000 0.833 95 D CB -0.638 40.262 40.800 0.165 0.000 0.954 95 D HN 0.093 nan 8.370 nan 0.000 0.455 96 A N 1.081 124.093 122.820 0.321 0.000 1.858 96 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 96 A C 2.196 179.967 177.584 0.311 0.000 1.190 96 A CA 1.796 54.024 52.037 0.318 0.000 0.617 96 A CB -0.612 18.737 19.000 0.582 0.000 0.827 96 A HN 0.121 nan 8.150 nan 0.000 0.443 97 M N -0.016 119.821 119.600 0.396 0.000 2.149 97 M HA -0.140 4.339 4.480 -0.001 0.000 0.261 97 M C 1.824 178.283 176.300 0.265 0.000 1.064 97 M CA 1.739 57.263 55.300 0.373 0.000 1.102 97 M CB -0.481 32.253 32.600 0.223 0.000 1.369 97 M HN 0.413 nan 8.290 nan 0.000 0.408 98 K N -0.817 119.705 120.400 0.204 0.000 2.002 98 K HA -0.089 4.231 4.320 -0.001 0.000 0.209 98 K C 1.987 178.669 176.600 0.137 0.000 1.048 98 K CA 1.497 57.877 56.287 0.155 0.000 0.930 98 K CB -0.469 32.111 32.500 0.132 0.000 0.714 98 K HN 0.431 nan 8.250 nan 0.000 0.438 99 A N 1.463 124.362 122.820 0.133 0.000 1.940 99 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 99 A C 2.339 179.945 177.584 0.037 0.000 1.176 99 A CA 1.988 54.078 52.037 0.088 0.000 0.631 99 A CB -0.703 18.372 19.000 0.125 0.000 0.814 99 A HN 0.371 nan 8.150 nan 0.000 0.446 100 A N -0.753 122.120 122.820 0.088 0.000 1.877 100 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 100 A C 2.219 179.924 177.584 0.202 0.000 1.186 100 A CA 2.227 54.371 52.037 0.178 0.000 0.620 100 A CB -0.563 18.750 19.000 0.522 0.000 0.822 100 A HN 0.641 nan 8.150 nan 0.000 0.443 101 M N 0.388 120.109 119.600 0.202 0.000 2.082 101 M HA -0.140 4.340 4.480 -0.001 0.000 0.258 101 M C 2.115 178.482 176.300 0.111 0.000 1.069 101 M CA 2.131 57.528 55.300 0.162 0.000 1.102 101 M CB -0.471 32.216 32.600 0.146 0.000 1.336 101 M HN 0.377 nan 8.290 nan 0.000 0.404 102 A N -0.056 122.817 122.820 0.088 0.000 1.858 102 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 102 A C 2.125 179.730 177.584 0.035 0.000 1.190 102 A CA 1.877 53.947 52.037 0.056 0.000 0.617 102 A CB -1.303 17.726 19.000 0.049 0.000 0.827 102 A HN 0.615 nan 8.150 nan 0.000 0.443 103 L N -0.247 120.987 121.223 0.018 0.000 2.079 103 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 103 L C 2.088 178.968 176.870 0.015 0.000 1.081 103 L CA 2.314 57.141 54.840 -0.022 0.000 0.752 103 L CB -0.612 41.373 42.059 -0.124 0.000 0.896 103 L HN 0.362 nan 8.230 nan 0.000 0.433 104 E N -0.031 120.217 120.200 0.080 0.000 2.107 104 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 104 E C 2.183 178.818 176.600 0.058 0.000 0.982 104 E CA 0.960 57.417 56.400 0.095 0.000 0.809 104 E CB -0.160 29.630 29.700 0.149 0.000 0.756 104 E HN 0.569 nan 8.360 nan 0.000 0.459 105 K N 0.880 121.313 120.400 0.055 0.000 2.097 105 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 105 K C 2.197 178.810 176.600 0.022 0.000 1.049 105 K CA 0.913 57.225 56.287 0.042 0.000 0.933 105 K CB -0.025 32.501 32.500 0.042 0.000 0.717 105 K HN -0.033 nan 8.250 nan 0.000 0.442 106 K N 1.424 121.828 120.400 0.007 0.000 2.002 106 K HA -0.133 4.186 4.320 -0.001 0.000 0.209 106 K C 2.085 178.666 176.600 -0.033 0.000 1.048 106 K CA 1.133 57.413 56.287 -0.012 0.000 0.930 106 K CB -0.069 32.417 32.500 -0.022 0.000 0.714 106 K HN 0.040 nan 8.250 nan 0.000 0.438 107 L N 1.021 122.205 121.223 -0.066 0.000 2.046 107 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 107 L C 2.463 179.311 176.870 -0.037 0.000 1.077 107 L CA 1.417 56.178 54.840 -0.132 0.000 0.747 107 L CB -0.712 41.188 42.059 -0.265 0.000 0.896 107 L HN 0.333 nan 8.230 nan 0.000 0.432 108 N N 0.065 118.773 118.700 0.014 0.000 2.104 108 N HA -0.262 4.477 4.740 -0.001 0.000 0.190 108 N C 1.886 177.421 175.510 0.042 0.000 1.024 108 N CA 1.447 54.528 53.050 0.053 0.000 0.853 108 N CB -0.061 38.462 38.487 0.061 0.000 1.008 108 N HN 0.182 nan 8.380 nan 0.000 0.424 109 Q N 0.100 119.915 119.800 0.025 0.000 2.124 109 Q HA 0.080 4.420 4.340 -0.001 0.000 0.202 109 Q C 1.865 177.881 176.000 0.026 0.000 0.977 109 Q CA 1.894 57.711 55.803 0.024 0.000 0.850 109 Q CB -0.725 28.023 28.738 0.016 0.000 0.901 109 Q HN 0.429 nan 8.270 nan 0.000 0.429 110 A N 0.092 122.921 122.820 0.016 0.000 1.902 110 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 110 A C 2.113 179.724 177.584 0.045 0.000 1.181 110 A CA 1.466 53.514 52.037 0.019 0.000 0.623 110 A CB -0.777 18.220 19.000 -0.006 0.000 0.818 110 A HN 0.454 nan 8.150 nan 0.000 0.443 111 L N -0.764 120.493 121.223 0.057 0.000 2.017 111 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 111 L C 2.586 179.531 176.870 0.126 0.000 1.073 111 L CA 1.194 56.090 54.840 0.092 0.000 0.745 111 L CB -0.601 41.526 42.059 0.114 0.000 0.894 111 L HN 0.367 nan 8.230 nan 0.000 0.432 112 L N -0.493 120.788 121.223 0.095 0.000 2.046 112 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 112 L C 2.327 179.258 176.870 0.102 0.000 1.077 112 L CA 1.115 56.007 54.840 0.086 0.000 0.747 112 L CB -0.706 41.375 42.059 0.038 0.000 0.896 112 L HN 0.307 nan 8.230 nan 0.000 0.432 113 D N 0.043 120.488 120.400 0.074 0.000 2.104 113 D HA -0.201 4.439 4.640 -0.001 0.000 0.194 113 D C 2.085 178.431 176.300 0.077 0.000 0.994 113 D CA 1.150 55.187 54.000 0.062 0.000 0.830 113 D CB -0.286 40.538 40.800 0.039 0.000 0.959 113 D HN 0.139 nan 8.370 nan 0.000 0.452 114 L N 0.799 122.072 121.223 0.084 0.000 2.083 114 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 114 L C 2.176 179.109 176.870 0.105 0.000 1.083 114 L CA 1.765 56.652 54.840 0.078 0.000 0.752 114 L CB -0.805 41.301 42.059 0.077 0.000 0.899 114 L HN 0.131 nan 8.230 nan 0.000 0.433 115 H N -0.289 118.818 119.070 0.063 0.000 2.353 115 H HA -0.069 4.486 4.556 -0.001 0.000 0.300 115 H C 1.967 177.325 175.328 0.049 0.000 1.090 115 H CA 1.509 57.598 56.048 0.069 0.000 1.327 115 H CB 0.117 29.921 29.762 0.070 0.000 1.383 115 H HN 0.445 nan 8.280 nan 0.000 0.508 116 A N 1.231 124.194 122.820 0.238 0.000 1.858 116 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 116 A C 2.572 180.209 177.584 0.089 0.000 1.190 116 A CA 1.556 53.685 52.037 0.154 0.000 0.617 116 A CB -1.016 18.039 19.000 0.092 0.000 0.827 116 A HN 0.415 nan 8.150 nan 0.000 0.443 117 L N 0.238 121.496 121.223 0.057 0.000 2.079 117 L HA -0.062 4.277 4.340 -0.001 0.000 0.210 117 L C 2.319 179.191 176.870 0.003 0.000 1.081 117 L CA 2.284 57.136 54.840 0.020 0.000 0.752 117 L CB -1.000 41.062 42.059 0.004 0.000 0.896 117 L HN 0.312 nan 8.230 nan 0.000 0.433 118 G N -1.905 106.893 108.800 -0.004 0.000 2.402 118 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.216 118 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.216 118 G C 1.616 176.504 174.900 -0.020 0.000 1.162 118 G CA 0.764 45.842 45.100 -0.036 0.000 0.777 118 G HN 0.447 nan 8.290 nan 0.000 0.539 119 S N 0.767 116.474 115.700 0.011 0.000 2.399 119 S HA 0.018 4.487 4.470 -0.001 0.000 0.231 119 S C 2.724 177.345 174.600 0.035 0.000 1.022 119 S CA 1.145 59.372 58.200 0.046 0.000 0.983 119 S CB -0.246 63.023 63.200 0.115 0.000 0.803 119 S HN 0.575 nan 8.310 nan 0.000 0.480 120 A N 1.684 124.521 122.820 0.029 0.000 1.898 120 A HA -0.006 4.314 4.320 -0.001 0.000 0.216 120 A C 1.840 179.428 177.584 0.007 0.000 1.181 120 A CA 0.953 53.001 52.037 0.018 0.000 0.620 120 A CB -0.217 18.792 19.000 0.014 0.000 0.819 120 A HN 0.235 nan 8.150 nan 0.000 0.442 121 R N 0.765 121.264 120.500 -0.003 0.000 2.363 121 R HA 0.052 4.391 4.340 -0.001 0.000 0.236 121 R C 0.317 176.618 176.300 0.002 0.000 0.966 121 R CA 0.835 56.929 56.100 -0.011 0.000 1.100 121 R CB -1.564 28.715 30.300 -0.035 0.000 1.125 121 R HN 0.755 nan 8.270 nan 0.000 0.514 122 T N -0.973 113.587 114.554 0.011 0.000 3.473 122 T HA -0.224 4.126 4.350 -0.001 0.000 0.403 122 T C -0.247 174.470 174.700 0.028 0.000 0.768 122 T CA 0.727 62.840 62.100 0.020 0.000 2.009 122 T CB -1.387 67.494 68.868 0.022 0.000 1.715 122 T HN 0.159 nan 8.240 nan 0.000 0.666 123 D N 2.144 122.559 120.400 0.025 0.000 2.493 123 D HA 0.311 4.951 4.640 -0.001 0.000 0.235 123 D C -0.432 175.900 176.300 0.053 0.000 1.117 123 D CA -2.479 51.553 54.000 0.053 0.000 0.930 123 D CB 1.368 42.202 40.800 0.055 0.000 1.010 123 D HN 0.263 nan 8.370 nan 0.000 0.514 124 P HA -0.192 nan 4.420 nan 0.000 0.218 124 P C 1.347 178.698 177.300 0.086 0.000 1.149 124 P CA 0.928 64.066 63.100 0.062 0.000 0.817 124 P CB 0.262 32.003 31.700 0.068 0.000 0.785 125 H N 0.295 119.398 119.070 0.054 0.000 2.357 125 H HA -0.062 4.494 4.556 -0.001 0.000 0.301 125 H C 1.958 177.360 175.328 0.123 0.000 1.082 125 H CA 1.030 57.125 56.048 0.079 0.000 1.342 125 H CB -0.447 29.347 29.762 0.055 0.000 1.389 125 H HN -0.050 nan 8.280 nan 0.000 0.511 126 L N 0.792 122.131 121.223 0.193 0.000 2.046 126 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 126 L C 2.652 179.576 176.870 0.091 0.000 1.077 126 L CA 1.548 56.492 54.840 0.173 0.000 0.747 126 L CB -1.103 41.045 42.059 0.148 0.000 0.896 126 L HN 0.307 nan 8.230 nan 0.000 0.432 127 C N -0.311 118.949 119.300 -0.067 0.000 2.453 127 C HA -0.137 4.323 4.460 -0.001 0.000 0.277 127 C C 2.489 177.465 174.990 -0.022 0.000 1.262 127 C CA 1.014 59.869 59.018 -0.272 0.000 1.718 127 C CB -1.061 26.477 27.740 -0.338 0.000 2.031 127 C HN 0.698 nan 8.230 nan 0.000 0.480 128 D N -0.386 120.013 120.400 -0.002 0.000 2.178 128 D HA -0.163 4.477 4.640 -0.001 0.000 0.201 128 D C 1.829 178.119 176.300 -0.016 0.000 0.980 128 D CA 0.940 54.933 54.000 -0.012 0.000 0.842 128 D CB -0.272 40.497 40.800 -0.051 0.000 0.948 128 D HN 0.506 nan 8.370 nan 0.000 0.472 129 F N 0.445 120.316 119.950 -0.131 0.000 2.102 129 F HA -0.084 4.442 4.527 -0.001 0.000 0.298 129 F C 1.834 177.725 175.800 0.151 0.000 1.105 129 F CA 1.289 59.283 58.000 -0.010 0.000 1.239 129 F CB -0.141 38.856 39.000 -0.005 0.000 0.991 129 F HN -0.030 nan 8.300 nan 0.000 0.474 130 L N 0.047 121.400 121.223 0.216 0.000 2.109 130 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 130 L C 2.363 179.322 176.870 0.149 0.000 1.086 130 L CA 1.368 56.366 54.840 0.264 0.000 0.760 130 L CB -0.746 41.522 42.059 0.350 0.000 0.910 130 L HN 0.163 nan 8.230 nan 0.000 0.437 131 E N -0.329 119.939 120.200 0.113 0.000 2.031 131 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 131 E C 2.087 178.629 176.600 -0.096 0.000 0.994 131 E CA 1.930 58.363 56.400 0.054 0.000 0.800 131 E CB -0.071 29.672 29.700 0.072 0.000 0.752 131 E HN 0.441 nan 8.360 nan 0.000 0.447 132 T N -0.237 114.172 114.554 -0.242 0.000 2.904 132 T HA -0.062 4.287 4.350 -0.001 0.000 0.267 132 T C 1.234 175.507 174.700 -0.712 0.000 1.059 132 T CA 0.926 62.735 62.100 -0.484 0.000 1.137 132 T CB -0.024 68.466 68.868 -0.630 0.000 0.879 132 T HN 0.241 nan 8.240 nan 0.000 0.467 133 H N -1.638 117.171 119.070 -0.434 0.000 3.046 133 H HA 0.348 4.903 4.556 -0.001 0.000 0.262 133 H C 0.775 175.617 175.328 -0.811 0.000 1.044 133 H CA 0.085 55.720 56.048 -0.690 0.000 1.209 133 H CB 0.530 29.657 29.762 -1.058 0.000 1.507 133 H HN 0.344 nan 8.280 nan 0.000 0.507 134 F N -0.192 119.702 119.950 -0.093 0.000 2.531 134 F HA 0.153 4.680 4.527 -0.000 0.000 0.273 134 F C 2.209 178.026 175.800 0.028 0.000 0.960 134 F CA -0.069 57.927 58.000 -0.007 0.000 1.207 134 F CB -0.281 38.738 39.000 0.031 0.000 1.012 134 F HN -0.126 nan 8.300 nan 0.000 0.738 135 L N 0.342 121.688 121.223 0.205 0.000 1.990 135 L HA -0.261 4.078 4.340 -0.001 0.000 0.213 135 L C 2.004 178.917 176.870 0.072 0.000 1.072 135 L CA 2.227 57.143 54.840 0.126 0.000 0.755 135 L CB -0.622 41.487 42.059 0.084 0.000 0.889 135 L HN 0.156 nan 8.230 nan 0.000 0.432 136 D N -0.601 119.815 120.400 0.027 0.000 2.224 136 D HA -0.163 4.476 4.640 -0.001 0.000 0.205 136 D C 2.091 178.402 176.300 0.019 0.000 0.965 136 D CA 0.691 54.694 54.000 0.006 0.000 0.852 136 D CB 0.192 40.975 40.800 -0.028 0.000 0.947 136 D HN 0.143 nan 8.370 nan 0.000 0.494 137 E N 0.334 120.552 120.200 0.029 0.000 2.152 137 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 137 E C 1.936 178.587 176.600 0.086 0.000 0.983 137 E CA 0.580 57.005 56.400 0.041 0.000 0.818 137 E CB -0.064 29.652 29.700 0.026 0.000 0.758 137 E HN 0.416 nan 8.360 nan 0.000 0.467 138 E N 0.493 120.767 120.200 0.122 0.000 2.028 138 E HA -0.080 4.270 4.350 -0.001 0.000 0.190 138 E C 2.357 179.009 176.600 0.087 0.000 0.984 138 E CA 0.446 56.922 56.400 0.128 0.000 0.800 138 E CB -0.356 29.431 29.700 0.145 0.000 0.758 138 E HN 0.043 nan 8.360 nan 0.000 0.448 139 V N 1.621 121.574 119.914 0.066 0.000 2.231 139 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 139 V C 2.337 178.456 176.094 0.041 0.000 1.054 139 V CA 2.172 64.500 62.300 0.046 0.000 1.015 139 V CB -0.415 31.425 31.823 0.029 0.000 0.638 139 V HN 0.227 nan 8.190 nan 0.000 0.444 140 K N -0.703 119.717 120.400 0.034 0.000 2.152 140 K HA -0.201 4.119 4.320 -0.001 0.000 0.206 140 K C 1.975 178.600 176.600 0.042 0.000 1.048 140 K CA 1.397 57.699 56.287 0.026 0.000 0.933 140 K CB -0.335 32.174 32.500 0.014 0.000 0.721 140 K HN 0.284 nan 8.250 nan 0.000 0.447 141 L N 1.153 122.413 121.223 0.062 0.000 2.044 141 L HA -0.066 4.274 4.340 -0.001 0.000 0.205 141 L C 1.766 178.701 176.870 0.108 0.000 1.075 141 L CA 1.474 56.367 54.840 0.088 0.000 0.747 141 L CB -0.268 41.845 42.059 0.091 0.000 0.903 141 L HN 0.130 nan 8.230 nan 0.000 0.435 142 I N -0.216 120.411 120.570 0.095 0.000 2.163 142 I HA -0.327 3.843 4.170 -0.001 0.000 0.243 142 I C 2.479 178.640 176.117 0.074 0.000 1.085 142 I CA 1.629 62.986 61.300 0.094 0.000 1.347 142 I CB -0.488 37.557 38.000 0.075 0.000 1.044 142 I HN 0.259 nan 8.210 nan 0.000 0.408 143 K N 1.708 122.136 120.400 0.047 0.000 2.103 143 K HA -0.217 4.102 4.320 -0.001 0.000 0.207 143 K C 2.036 178.635 176.600 -0.001 0.000 1.048 143 K CA 1.663 57.961 56.287 0.019 0.000 0.930 143 K CB -0.245 32.258 32.500 0.006 0.000 0.716 143 K HN 0.140 nan 8.250 nan 0.000 0.444 144 K N -0.299 120.111 120.400 0.016 0.000 2.057 144 K HA -0.040 4.279 4.320 -0.001 0.000 0.206 144 K C 2.043 178.646 176.600 0.005 0.000 1.050 144 K CA 1.513 57.784 56.287 -0.027 0.000 0.935 144 K CB -0.055 32.477 32.500 0.053 0.000 0.715 144 K HN 0.189 nan 8.250 nan 0.000 0.439 145 M N -0.315 119.383 119.600 0.162 0.000 2.175 145 M HA -0.066 4.413 4.480 -0.001 0.000 0.264 145 M C 2.235 178.620 176.300 0.140 0.000 1.063 145 M CA 1.536 56.982 55.300 0.244 0.000 1.119 145 M CB -0.413 32.341 32.600 0.257 0.000 1.377 145 M HN 0.319 nan 8.290 nan 0.000 0.415 146 G N 0.794 109.639 108.800 0.076 0.000 2.459 146 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.217 146 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.217 146 G C 0.880 175.785 174.900 0.009 0.000 1.183 146 G CA 1.331 46.459 45.100 0.047 0.000 0.776 146 G HN 0.341 nan 8.290 nan 0.000 0.552 147 D N -0.072 120.292 120.400 -0.060 0.000 2.133 147 D HA -0.104 4.536 4.640 -0.001 0.000 0.195 147 D C 2.240 178.462 176.300 -0.130 0.000 0.997 147 D CA 0.949 54.873 54.000 -0.127 0.000 0.840 147 D CB -0.335 40.331 40.800 -0.223 0.000 0.947 147 D HN 0.332 nan 8.370 nan 0.000 0.452 148 H N -0.011 119.026 119.070 -0.055 0.000 2.321 148 H HA -0.016 4.539 4.556 -0.001 0.000 0.300 148 H C 2.465 177.769 175.328 -0.040 0.000 1.087 148 H CA 0.690 56.681 56.048 -0.095 0.000 1.319 148 H CB -0.602 29.049 29.762 -0.184 0.000 1.379 148 H HN 0.179 nan 8.280 nan 0.000 0.501 149 L N 0.163 121.464 121.223 0.131 0.000 2.012 149 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 149 L C 2.592 179.528 176.870 0.110 0.000 1.073 149 L CA 1.691 56.601 54.840 0.117 0.000 0.748 149 L CB -0.590 41.539 42.059 0.117 0.000 0.891 149 L HN 0.270 nan 8.230 nan 0.000 0.431 150 T N -0.751 113.844 114.554 0.068 0.000 2.746 150 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 150 T C 1.688 176.423 174.700 0.057 0.000 1.039 150 T CA 1.361 63.489 62.100 0.046 0.000 1.142 150 T CB -0.242 68.626 68.868 0.001 0.000 0.866 150 T HN 0.342 nan 8.240 nan 0.000 0.444 151 N N 0.878 119.601 118.700 0.039 0.000 2.331 151 N HA 0.086 4.825 4.740 -0.001 0.000 0.180 151 N C 1.857 177.400 175.510 0.055 0.000 1.019 151 N CA 0.653 53.723 53.050 0.034 0.000 0.881 151 N CB -0.139 38.352 38.487 0.008 0.000 0.972 151 N HN 0.359 nan 8.380 nan 0.000 0.435 152 L N 0.189 121.455 121.223 0.071 0.000 2.072 152 L HA -0.122 4.217 4.340 -0.001 0.000 0.205 152 L C 2.503 179.422 176.870 0.082 0.000 1.079 152 L CA 0.878 55.754 54.840 0.059 0.000 0.752 152 L CB -0.546 41.543 42.059 0.051 0.000 0.906 152 L HN 0.247 nan 8.230 nan 0.000 0.436 153 H N 0.862 119.948 119.070 0.027 0.000 2.387 153 H HA -0.169 4.386 4.556 -0.001 0.000 0.299 153 H C 2.298 177.637 175.328 0.019 0.000 1.090 153 H CA 1.597 57.661 56.048 0.027 0.000 1.332 153 H CB 0.135 29.913 29.762 0.027 0.000 1.386 153 H HN 0.195 nan 8.280 nan 0.000 0.516 154 R N 0.512 121.134 120.500 0.204 0.000 2.148 154 R HA -0.021 4.318 4.340 -0.001 0.000 0.227 154 R C 1.279 177.628 176.300 0.081 0.000 1.103 154 R CA 0.496 56.669 56.100 0.122 0.000 0.983 154 R CB -0.171 30.166 30.300 0.062 0.000 0.874 154 R HN 0.255 nan 8.270 nan 0.000 0.451 155 L N 0.784 122.044 121.223 0.061 0.000 2.873 155 L HA 0.132 4.471 4.340 -0.001 0.000 0.252 155 L C 1.256 178.140 176.870 0.024 0.000 1.266 155 L CA -0.101 54.758 54.840 0.033 0.000 1.111 155 L CB 0.241 42.312 42.059 0.020 0.000 1.440 155 L HN 0.379 nan 8.230 nan 0.000 0.427 156 G N -0.763 108.058 108.800 0.035 0.000 2.764 156 G HA2 0.258 4.217 3.960 -0.001 0.000 0.218 156 G HA3 0.258 4.217 3.960 -0.001 0.000 0.218 156 G C 0.906 175.821 174.900 0.025 0.000 1.304 156 G CA 0.729 45.841 45.100 0.020 0.000 0.847 156 G HN 0.405 nan 8.290 nan 0.000 0.610 157 G N 0.919 109.741 108.800 0.037 0.000 3.223 157 G HA2 0.496 4.456 3.960 -0.001 0.000 0.198 157 G HA3 0.496 4.456 3.960 -0.001 0.000 0.198 157 G C -0.869 174.046 174.900 0.025 0.000 1.980 157 G CA 0.328 45.445 45.100 0.029 0.000 0.828 157 G HN 0.506 nan 8.290 nan 0.000 0.680 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.111 63.100 0.018 0.000 0.800 158 P CB 0.000 31.710 31.700 0.016 0.000 0.726