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 3f35_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCHFF DATA SEQUENCE RELAEEKREG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TLDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLCDFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVXXQAGL GEYLFERLTL 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 0.000 174.589 174.600 -0.018 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 3 Q N 3.906 123.693 119.800 -0.021 0.000 2.291 3 Q HA -0.050 4.289 4.340 -0.002 0.000 0.206 3 Q C 1.542 177.524 176.000 -0.030 0.000 0.976 3 Q CA 1.927 57.717 55.803 -0.022 0.000 0.875 3 Q CB -0.604 28.122 28.738 -0.021 0.000 0.927 3 Q HN 0.916 nan 8.270 nan 0.000 0.450 4 I N -2.463 118.082 120.570 -0.041 0.000 3.854 4 I HA 0.228 4.397 4.170 -0.002 0.000 0.312 4 I C 0.999 177.076 176.117 -0.066 0.000 1.273 4 I CA -0.646 60.620 61.300 -0.058 0.000 1.298 4 I CB 0.133 38.087 38.000 -0.077 0.000 1.071 4 I HN -0.080 nan 8.210 nan 0.000 0.428 5 R N 2.917 123.387 120.500 -0.049 0.000 2.449 5 R HA 0.181 4.520 4.340 -0.002 0.000 0.296 5 R C -0.510 175.781 176.300 -0.015 0.000 1.047 5 R CA 0.302 56.380 56.100 -0.035 0.000 1.018 5 R CB 0.403 30.709 30.300 0.010 0.000 0.962 5 R HN 0.496 nan 8.270 nan 0.000 0.428 6 Q N 3.748 123.542 119.800 -0.011 0.000 2.280 6 Q HA 0.059 4.398 4.340 -0.002 0.000 0.259 6 Q C -0.990 175.029 176.000 0.031 0.000 0.964 6 Q CA -0.374 55.430 55.803 0.001 0.000 0.844 6 Q CB 1.110 29.832 28.738 -0.025 0.000 1.334 6 Q HN 0.947 nan 8.270 nan 0.000 0.423 7 N N 2.955 121.682 118.700 0.044 0.000 2.747 7 N HA -0.263 4.476 4.740 -0.002 0.000 0.249 7 N C -1.765 173.816 175.510 0.118 0.000 1.107 7 N CA 0.492 53.575 53.050 0.055 0.000 0.707 7 N CB -0.343 38.170 38.487 0.043 0.000 1.054 7 N HN 0.562 nan 8.380 nan 0.000 0.555 8 Y N 1.610 121.885 120.300 -0.041 0.000 2.388 8 Y HA 0.367 4.916 4.550 -0.002 0.000 0.328 8 Y C 0.138 176.014 175.900 -0.041 0.000 0.963 8 Y CA -0.538 57.535 58.100 -0.046 0.000 1.240 8 Y CB 0.629 39.052 38.460 -0.062 0.000 1.118 8 Y HN 0.185 nan 8.280 nan 0.000 0.484 9 S N 1.628 117.159 115.700 -0.282 0.000 2.592 9 S HA 0.097 4.566 4.470 -0.002 0.000 0.271 9 S C 1.290 175.711 174.600 -0.298 0.000 1.326 9 S CA 0.043 58.113 58.200 -0.218 0.000 1.024 9 S CB 1.204 64.305 63.200 -0.163 0.000 0.921 9 S HN 0.796 nan 8.310 nan 0.000 0.527 10 T N -0.560 113.892 114.554 -0.171 0.000 2.881 10 T HA -0.111 4.237 4.350 -0.002 0.000 0.270 10 T C 1.166 175.767 174.700 -0.166 0.000 1.068 10 T CA 1.418 63.428 62.100 -0.150 0.000 1.131 10 T CB -0.628 68.190 68.868 -0.083 0.000 0.871 10 T HN 0.690 nan 8.240 nan 0.000 0.479 11 E N 0.922 121.028 120.200 -0.157 0.000 2.072 11 E HA 0.020 4.369 4.350 -0.002 0.000 0.191 11 E C 2.371 178.869 176.600 -0.171 0.000 0.985 11 E CA 0.757 57.078 56.400 -0.132 0.000 0.801 11 E CB -0.578 29.063 29.700 -0.098 0.000 0.750 11 E HN 0.354 nan 8.360 nan 0.000 0.452 12 V N 1.044 120.799 119.914 -0.265 0.000 2.307 12 V HA -0.255 3.864 4.120 -0.002 0.000 0.245 12 V C 2.363 178.251 176.094 -0.343 0.000 1.045 12 V CA 2.004 64.119 62.300 -0.308 0.000 1.024 12 V CB -0.413 31.155 31.823 -0.426 0.000 0.651 12 V HN 0.323 nan 8.190 nan 0.000 0.449 13 E N 0.334 120.232 120.200 -0.502 0.000 2.097 13 E HA -0.278 4.070 4.350 -0.002 0.000 0.196 13 E C 2.171 178.699 176.600 -0.120 0.000 1.000 13 E CA 1.706 57.950 56.400 -0.259 0.000 0.804 13 E CB -0.208 29.390 29.700 -0.170 0.000 0.740 13 E HN 0.572 nan 8.360 nan 0.000 0.454 14 A N 1.004 123.749 122.820 -0.124 0.000 1.897 14 A HA 0.017 4.336 4.320 -0.002 0.000 0.215 14 A C 2.390 179.935 177.584 -0.065 0.000 1.181 14 A CA 1.570 53.559 52.037 -0.080 0.000 0.620 14 A CB -0.684 18.275 19.000 -0.068 0.000 0.821 14 A HN 0.415 nan 8.150 nan 0.000 0.443 15 A N -0.546 122.231 122.820 -0.072 0.000 1.933 15 A HA 0.014 4.333 4.320 -0.002 0.000 0.218 15 A C 2.197 179.760 177.584 -0.035 0.000 1.175 15 A CA 1.708 53.718 52.037 -0.045 0.000 0.628 15 A CB -0.828 18.145 19.000 -0.046 0.000 0.814 15 A HN 0.353 nan 8.150 nan 0.000 0.444 16 V N 0.932 120.818 119.914 -0.047 0.000 2.343 16 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 16 V C 2.288 178.359 176.094 -0.039 0.000 1.051 16 V CA 2.087 64.366 62.300 -0.035 0.000 1.036 16 V CB -0.878 30.941 31.823 -0.006 0.000 0.654 16 V HN 0.557 nan 8.190 nan 0.000 0.451 17 N N 0.173 118.839 118.700 -0.057 0.000 2.166 17 N HA -0.135 4.604 4.740 -0.002 0.000 0.186 17 N C 1.976 177.466 175.510 -0.032 0.000 1.019 17 N CA 1.287 54.287 53.050 -0.084 0.000 0.856 17 N CB -0.303 38.116 38.487 -0.114 0.000 0.993 17 N HN 0.484 nan 8.380 nan 0.000 0.426 18 R N 0.190 120.684 120.500 -0.010 0.000 2.075 18 R HA -0.035 4.304 4.340 -0.002 0.000 0.232 18 R C 2.025 178.363 176.300 0.064 0.000 1.126 18 R CA 0.598 56.713 56.100 0.024 0.000 0.963 18 R CB -0.434 29.877 30.300 0.018 0.000 0.858 18 R HN 0.115 nan 8.270 nan 0.000 0.435 19 L N 0.810 122.070 121.223 0.062 0.000 2.131 19 L HA -0.122 4.217 4.340 -0.002 0.000 0.210 19 L C 2.062 179.047 176.870 0.192 0.000 1.092 19 L CA 1.351 56.269 54.840 0.129 0.000 0.759 19 L CB -0.170 41.927 42.059 0.063 0.000 0.903 19 L HN -0.096 nan 8.230 nan 0.000 0.435 20 V N 0.150 120.126 119.914 0.105 0.000 2.332 20 V HA -0.328 3.791 4.120 -0.002 0.000 0.248 20 V C 2.505 178.729 176.094 0.217 0.000 1.055 20 V CA 2.090 64.478 62.300 0.147 0.000 1.038 20 V CB -0.896 30.974 31.823 0.078 0.000 0.651 20 V HN 0.648 nan 8.190 nan 0.000 0.450 21 N N 0.239 119.039 118.700 0.166 0.000 2.120 21 N HA -0.142 4.597 4.740 -0.002 0.000 0.188 21 N C 1.889 177.499 175.510 0.167 0.000 1.024 21 N CA 1.544 54.694 53.050 0.167 0.000 0.852 21 N CB -0.081 38.479 38.487 0.122 0.000 1.003 21 N HN 0.446 nan 8.380 nan 0.000 0.424 22 L N -0.295 121.028 121.223 0.166 0.000 2.042 22 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 22 L C 2.220 179.160 176.870 0.116 0.000 1.076 22 L CA 1.245 56.161 54.840 0.127 0.000 0.749 22 L CB -0.693 41.436 42.059 0.117 0.000 0.893 22 L HN 0.195 nan 8.230 nan 0.000 0.432 23 Y N -0.155 120.212 120.300 0.111 0.000 2.200 23 Y HA -0.198 4.351 4.550 -0.002 0.000 0.290 23 Y C 2.450 178.434 175.900 0.141 0.000 1.137 23 Y CA 1.103 59.288 58.100 0.141 0.000 1.163 23 Y CB -0.097 38.467 38.460 0.174 0.000 0.988 23 Y HN 0.047 nan 8.280 nan 0.000 0.518 24 L N -0.583 120.808 121.223 0.280 0.000 2.093 24 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 24 L C 2.630 179.601 176.870 0.169 0.000 1.085 24 L CA 1.122 56.083 54.840 0.201 0.000 0.755 24 L CB -0.427 41.731 42.059 0.166 0.000 0.904 24 L HN 0.137 nan 8.230 nan 0.000 0.435 25 R N 0.307 120.899 120.500 0.154 0.000 2.092 25 R HA -0.139 4.200 4.340 -0.002 0.000 0.231 25 R C 2.258 178.610 176.300 0.088 0.000 1.119 25 R CA 1.338 57.532 56.100 0.155 0.000 0.970 25 R CB -0.130 30.242 30.300 0.120 0.000 0.864 25 R HN 0.348 nan 8.270 nan 0.000 0.440 26 A N -0.205 122.620 122.820 0.008 0.000 1.898 26 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 26 A C 2.166 179.730 177.584 -0.033 0.000 1.181 26 A CA 1.738 53.694 52.037 -0.135 0.000 0.620 26 A CB -0.640 18.261 19.000 -0.166 0.000 0.819 26 A HN 0.402 nan 8.150 nan 0.000 0.442 27 S N -1.914 113.879 115.700 0.155 0.000 2.370 27 S HA -0.190 4.279 4.470 -0.002 0.000 0.226 27 S C 1.944 176.708 174.600 0.274 0.000 1.033 27 S CA 1.636 59.988 58.200 0.253 0.000 1.011 27 S CB -0.511 62.823 63.200 0.223 0.000 0.852 27 S HN 0.606 nan 8.310 nan 0.000 0.457 28 Y N 2.423 122.767 120.300 0.074 0.000 2.163 28 Y HA -0.050 4.498 4.550 -0.002 0.000 0.288 28 Y C 2.680 178.607 175.900 0.045 0.000 1.136 28 Y CA 1.743 59.887 58.100 0.074 0.000 1.147 28 Y CB -1.254 37.243 38.460 0.062 0.000 0.987 28 Y HN 0.264 nan 8.280 nan 0.000 0.509 29 T N -0.002 114.558 114.554 0.010 0.000 2.665 29 T HA -0.248 4.101 4.350 -0.002 0.000 0.268 29 T C 1.649 176.173 174.700 -0.295 0.000 1.035 29 T CA 2.064 64.037 62.100 -0.212 0.000 1.151 29 T CB -0.673 67.979 68.868 -0.360 0.000 0.862 29 T HN 0.303 nan 8.240 nan 0.000 0.438 30 Y N 0.788 121.023 120.300 -0.107 0.000 2.293 30 Y HA 0.060 4.609 4.550 -0.001 0.000 0.291 30 Y C 2.122 178.029 175.900 0.011 0.000 1.137 30 Y CA -0.210 57.822 58.100 -0.113 0.000 1.202 30 Y CB -0.889 37.577 38.460 0.009 0.000 0.990 30 Y HN 0.117 nan 8.280 nan 0.000 0.537 31 L N -0.828 120.564 121.223 0.281 0.000 2.046 31 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 31 L C 2.591 179.681 176.870 0.367 0.000 1.077 31 L CA 2.151 57.203 54.840 0.352 0.000 0.747 31 L CB -1.064 41.243 42.059 0.413 0.000 0.896 31 L HN 0.172 nan 8.230 nan 0.000 0.432 32 S N -1.050 114.782 115.700 0.221 0.000 2.368 32 S HA -0.150 4.319 4.470 -0.002 0.000 0.224 32 S C 2.066 176.798 174.600 0.219 0.000 1.029 32 S CA 1.483 59.838 58.200 0.258 0.000 0.988 32 S CB -0.417 62.929 63.200 0.243 0.000 0.838 32 S HN 0.479 nan 8.310 nan 0.000 0.462 33 L N 0.911 122.009 121.223 -0.208 0.000 2.017 33 L HA -0.016 4.322 4.340 -0.002 0.000 0.208 33 L C 2.830 179.812 176.870 0.188 0.000 1.073 33 L CA 1.321 55.869 54.840 -0.486 0.000 0.745 33 L CB -1.047 40.347 42.059 -1.108 0.000 0.894 33 L HN 0.502 nan 8.230 nan 0.000 0.432 34 G N -0.511 108.430 108.800 0.236 0.000 2.459 34 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.217 34 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.217 34 G C 1.350 176.325 174.900 0.126 0.000 1.183 34 G CA 0.744 45.985 45.100 0.236 0.000 0.776 34 G HN 0.228 nan 8.290 nan 0.000 0.552 35 F N -0.699 119.406 119.950 0.257 0.000 2.325 35 F HA 0.102 4.628 4.527 -0.002 0.000 0.299 35 F C 2.265 178.185 175.800 0.200 0.000 1.090 35 F CA 0.541 58.666 58.000 0.208 0.000 1.392 35 F CB -0.456 38.648 39.000 0.173 0.000 1.053 35 F HN 0.233 nan 8.300 nan 0.000 0.521 36 Y N -0.285 120.174 120.300 0.264 0.000 2.165 36 Y HA -0.293 4.256 4.550 -0.002 0.000 0.286 36 Y C 1.820 177.694 175.900 -0.042 0.000 1.155 36 Y CA 1.622 59.781 58.100 0.098 0.000 1.164 36 Y CB -0.848 37.693 38.460 0.134 0.000 0.978 36 Y HN 0.008 nan 8.280 nan 0.000 0.513 37 F N 0.076 120.092 119.950 0.111 0.000 2.661 37 F HA -0.007 4.519 4.527 -0.002 0.000 0.298 37 F C 1.891 177.657 175.800 -0.057 0.000 1.137 37 F CA 1.373 59.368 58.000 -0.009 0.000 1.454 37 F CB -0.354 38.745 39.000 0.166 0.000 1.103 37 F HN 0.149 nan 8.300 nan 0.000 0.577 38 D N -0.099 120.360 120.400 0.097 0.000 2.355 38 D HA -0.025 4.614 4.640 -0.002 0.000 0.218 38 D C 0.742 177.065 176.300 0.039 0.000 1.004 38 D CA 0.114 54.149 54.000 0.058 0.000 0.880 38 D CB 0.131 40.975 40.800 0.073 0.000 0.911 38 D HN 0.023 nan 8.370 nan 0.000 0.528 39 R N 1.006 121.483 120.500 -0.038 0.000 2.640 39 R HA -0.001 4.338 4.340 -0.002 0.000 0.270 39 R C 1.425 177.694 176.300 -0.052 0.000 1.024 39 R CA 0.670 56.733 56.100 -0.061 0.000 1.085 39 R CB 0.447 30.642 30.300 -0.176 0.000 0.963 39 R HN 0.355 nan 8.270 nan 0.000 0.426 40 D N 2.138 122.527 120.400 -0.018 0.000 2.218 40 D HA -0.181 4.458 4.640 -0.002 0.000 0.204 40 D C 0.354 176.641 176.300 -0.023 0.000 0.976 40 D CA 1.168 55.164 54.000 -0.008 0.000 0.853 40 D CB 0.026 40.829 40.800 0.005 0.000 0.939 40 D HN 0.610 nan 8.370 nan 0.000 0.481 41 D N 0.323 120.695 120.400 -0.046 0.000 2.325 41 D HA 0.012 4.650 4.640 -0.002 0.000 0.225 41 D C 1.528 177.783 176.300 -0.077 0.000 1.096 41 D CA -0.175 53.797 54.000 -0.046 0.000 0.844 41 D CB 0.671 41.449 40.800 -0.037 0.000 0.925 41 D HN 0.264 nan 8.370 nan 0.000 0.513 42 V N -0.020 119.825 119.914 -0.115 0.000 3.278 42 V HA 0.414 4.533 4.120 -0.002 0.000 0.215 42 V C 0.931 177.022 176.094 -0.004 0.000 1.287 42 V CA 0.299 62.515 62.300 -0.140 0.000 1.302 42 V CB -0.501 31.041 31.823 -0.467 0.000 1.228 42 V HN 0.310 nan 8.190 nan 0.000 0.523 43 A N 0.904 123.722 122.820 -0.003 0.000 2.578 43 A HA -0.190 4.129 4.320 -0.002 0.000 0.298 43 A C -0.182 177.456 177.584 0.090 0.000 1.472 43 A CA 0.787 52.849 52.037 0.042 0.000 0.734 43 A CB -2.053 16.968 19.000 0.034 0.000 1.091 43 A HN 0.470 nan 8.150 nan 0.000 0.426 44 L N 0.033 121.339 121.223 0.139 0.000 2.384 44 L HA 0.320 4.659 4.340 -0.002 0.000 0.261 44 L C 1.326 178.196 176.870 -0.002 0.000 1.024 44 L CA 0.015 54.920 54.840 0.109 0.000 0.899 44 L CB 1.195 43.380 42.059 0.210 0.000 1.243 44 L HN 0.678 nan 8.230 nan 0.000 0.449 45 E N 2.042 122.185 120.200 -0.095 0.000 2.152 45 E HA -0.128 4.221 4.350 -0.002 0.000 0.192 45 E C 1.864 178.209 176.600 -0.425 0.000 0.983 45 E CA 1.220 57.456 56.400 -0.273 0.000 0.818 45 E CB 0.313 29.858 29.700 -0.259 0.000 0.758 45 E HN 0.838 nan 8.360 nan 0.000 0.467 46 G N 0.413 109.054 108.800 -0.266 0.000 2.422 46 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.218 46 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.218 46 G C 1.588 176.352 174.900 -0.228 0.000 1.140 46 G CA 0.855 45.817 45.100 -0.230 0.000 0.775 46 G HN 0.207 nan 8.290 nan 0.000 0.545 47 V N 0.444 120.203 119.914 -0.259 0.000 2.307 47 V HA -0.195 3.924 4.120 -0.002 0.000 0.245 47 V C 2.959 178.964 176.094 -0.148 0.000 1.045 47 V CA 1.526 63.608 62.300 -0.362 0.000 1.024 47 V CB -0.866 30.535 31.823 -0.704 0.000 0.651 47 V HN 0.588 nan 8.190 nan 0.000 0.449 48 C N 0.426 119.708 119.300 -0.030 0.000 2.398 48 C HA -0.242 4.217 4.460 -0.002 0.000 0.276 48 C C 2.828 177.855 174.990 0.063 0.000 1.222 48 C CA 1.677 60.746 59.018 0.085 0.000 1.746 48 C CB -1.289 26.433 27.740 -0.029 0.000 2.039 48 C HN 0.685 nan 8.230 nan 0.000 0.470 49 H N -0.921 118.136 119.070 -0.022 0.000 2.389 49 H HA -0.059 4.496 4.556 -0.001 0.000 0.299 49 H C 1.989 177.282 175.328 -0.059 0.000 1.081 49 H CA 1.880 57.899 56.048 -0.049 0.000 1.345 49 H CB -1.163 28.566 29.762 -0.055 0.000 1.393 49 H HN 0.685 nan 8.280 nan 0.000 0.520 50 F N 0.834 120.687 119.950 -0.161 0.000 2.095 50 F HA -0.232 4.294 4.527 -0.002 0.000 0.298 50 F C 1.862 177.439 175.800 -0.371 0.000 1.104 50 F CA 1.273 59.071 58.000 -0.336 0.000 1.232 50 F CB -0.486 38.178 39.000 -0.561 0.000 0.987 50 F HN -0.053 nan 8.300 nan 0.000 0.475 51 F N 0.074 119.994 119.950 -0.050 0.000 2.293 51 F HA 0.033 4.559 4.527 -0.002 0.000 0.297 51 F C 2.502 178.196 175.800 -0.176 0.000 1.089 51 F CA 1.063 58.943 58.000 -0.199 0.000 1.377 51 F CB -0.951 38.075 39.000 0.044 0.000 1.051 51 F HN -0.155 nan 8.300 nan 0.000 0.511 52 R N 0.699 121.248 120.500 0.081 0.000 2.096 52 R HA -0.165 4.174 4.340 -0.002 0.000 0.235 52 R C 2.138 178.420 176.300 -0.031 0.000 1.127 52 R CA 1.403 57.527 56.100 0.039 0.000 0.968 52 R CB -0.371 29.939 30.300 0.017 0.000 0.861 52 R HN 0.166 nan 8.270 nan 0.000 0.440 53 E N 0.125 120.259 120.200 -0.111 0.000 2.106 53 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 53 E C 1.739 178.209 176.600 -0.217 0.000 0.984 53 E CA 1.268 57.578 56.400 -0.149 0.000 0.806 53 E CB -0.245 29.349 29.700 -0.177 0.000 0.750 53 E HN 0.398 nan 8.360 nan 0.000 0.458 54 L N -0.029 120.954 121.223 -0.400 0.000 2.083 54 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 54 L C 2.511 179.254 176.870 -0.212 0.000 1.083 54 L CA 1.056 55.582 54.840 -0.522 0.000 0.752 54 L CB -0.649 40.691 42.059 -1.199 0.000 0.899 54 L HN 0.234 nan 8.230 nan 0.000 0.433 55 A N 0.071 122.875 122.820 -0.025 0.000 1.902 55 A HA -0.278 4.041 4.320 -0.002 0.000 0.217 55 A C 2.289 179.951 177.584 0.130 0.000 1.181 55 A CA 1.992 54.143 52.037 0.189 0.000 0.623 55 A CB -0.534 18.602 19.000 0.226 0.000 0.818 55 A HN 0.515 nan 8.150 nan 0.000 0.443 56 E N -0.410 119.825 120.200 0.059 0.000 2.051 56 E HA -0.230 4.119 4.350 -0.002 0.000 0.192 56 E C 1.771 178.401 176.600 0.049 0.000 0.991 56 E CA 1.296 57.725 56.400 0.050 0.000 0.799 56 E CB -0.143 29.565 29.700 0.013 0.000 0.748 56 E HN 0.526 nan 8.360 nan 0.000 0.449 57 E N 0.778 120.985 120.200 0.012 0.000 2.085 57 E HA -0.185 4.163 4.350 -0.002 0.000 0.194 57 E C 2.010 178.690 176.600 0.134 0.000 0.994 57 E CA 0.951 57.368 56.400 0.028 0.000 0.801 57 E CB -0.115 29.567 29.700 -0.030 0.000 0.743 57 E HN 0.181 nan 8.360 nan 0.000 0.453 58 K N 0.595 121.111 120.400 0.193 0.000 2.103 58 K HA -0.064 4.255 4.320 -0.002 0.000 0.204 58 K C 2.104 178.916 176.600 0.354 0.000 1.052 58 K CA 0.554 57.051 56.287 0.351 0.000 0.945 58 K CB -0.333 32.349 32.500 0.304 0.000 0.722 58 K HN 0.095 nan 8.250 nan 0.000 0.443 59 R N 1.640 122.278 120.500 0.230 0.000 2.081 59 R HA -0.134 4.205 4.340 -0.002 0.000 0.235 59 R C 1.740 178.134 176.300 0.157 0.000 1.131 59 R CA 1.623 57.834 56.100 0.185 0.000 0.960 59 R CB -0.006 30.373 30.300 0.131 0.000 0.856 59 R HN 0.235 nan 8.270 nan 0.000 0.436 60 E N -0.790 119.482 120.200 0.120 0.000 2.110 60 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 60 E C 1.884 178.533 176.600 0.081 0.000 0.988 60 E CA 1.093 57.537 56.400 0.074 0.000 0.804 60 E CB -0.240 29.476 29.700 0.027 0.000 0.745 60 E HN 0.593 nan 8.360 nan 0.000 0.458 61 G N 1.358 110.235 108.800 0.128 0.000 2.459 61 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.217 61 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.217 61 G C 1.710 176.670 174.900 0.101 0.000 1.183 61 G CA 1.080 46.250 45.100 0.116 0.000 0.776 61 G HN 0.373 nan 8.290 nan 0.000 0.552 62 A N 0.872 123.782 122.820 0.151 0.000 1.908 62 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 62 A C 2.188 179.859 177.584 0.146 0.000 1.181 62 A CA 2.130 54.256 52.037 0.149 0.000 0.627 62 A CB -0.488 18.657 19.000 0.241 0.000 0.818 62 A HN 0.491 nan 8.150 nan 0.000 0.445 63 E N -1.059 119.224 120.200 0.139 0.000 2.150 63 E HA -0.176 4.172 4.350 -0.002 0.000 0.193 63 E C 2.253 178.924 176.600 0.118 0.000 0.985 63 E CA 1.047 57.519 56.400 0.119 0.000 0.814 63 E CB -0.137 29.615 29.700 0.087 0.000 0.752 63 E HN 0.621 nan 8.360 nan 0.000 0.466 64 R N 0.728 121.313 120.500 0.142 0.000 2.092 64 R HA -0.097 4.242 4.340 -0.002 0.000 0.231 64 R C 2.174 178.665 176.300 0.319 0.000 1.119 64 R CA 0.817 57.039 56.100 0.204 0.000 0.970 64 R CB -0.077 30.328 30.300 0.175 0.000 0.864 64 R HN 0.153 nan 8.270 nan 0.000 0.440 65 L N 0.443 121.834 121.223 0.281 0.000 2.083 65 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 65 L C 2.292 179.180 176.870 0.029 0.000 1.083 65 L CA 1.086 56.008 54.840 0.137 0.000 0.752 65 L CB -0.258 41.801 42.059 0.001 0.000 0.899 65 L HN 0.255 nan 8.230 nan 0.000 0.433 66 L N -0.349 120.911 121.223 0.061 0.000 2.109 66 L HA -0.204 4.135 4.340 -0.002 0.000 0.207 66 L C 2.669 179.546 176.870 0.010 0.000 1.086 66 L CA 1.153 56.014 54.840 0.036 0.000 0.760 66 L CB -0.416 41.715 42.059 0.120 0.000 0.910 66 L HN 0.236 nan 8.230 nan 0.000 0.437 67 K N 0.095 120.515 120.400 0.033 0.000 2.057 67 K HA -0.237 4.082 4.320 -0.002 0.000 0.207 67 K C 2.284 178.851 176.600 -0.054 0.000 1.049 67 K CA 1.377 57.670 56.287 0.009 0.000 0.931 67 K CB -0.073 32.452 32.500 0.041 0.000 0.714 67 K HN 0.132 nan 8.250 nan 0.000 0.440 68 M N 1.170 120.709 119.600 -0.101 0.000 2.132 68 M HA -0.200 4.279 4.480 -0.002 0.000 0.263 68 M C 2.157 178.285 176.300 -0.287 0.000 1.065 68 M CA 1.842 56.971 55.300 -0.284 0.000 1.122 68 M CB -0.461 31.678 32.600 -0.769 0.000 1.365 68 M HN 0.242 nan 8.290 nan 0.000 0.411 69 Q N 0.920 120.598 119.800 -0.204 0.000 2.045 69 Q HA -0.209 4.130 4.340 -0.002 0.000 0.206 69 Q C 1.524 177.405 176.000 -0.198 0.000 0.991 69 Q CA 2.868 58.572 55.803 -0.166 0.000 0.851 69 Q CB -0.504 28.188 28.738 -0.076 0.000 0.911 69 Q HN 0.716 nan 8.270 nan 0.000 0.418 70 N N -1.046 117.575 118.700 -0.133 0.000 2.166 70 N HA -0.175 4.564 4.740 -0.002 0.000 0.186 70 N C 1.823 177.239 175.510 -0.157 0.000 1.019 70 N CA 1.028 54.009 53.050 -0.115 0.000 0.856 70 N CB -0.059 38.391 38.487 -0.062 0.000 0.993 70 N HN 0.367 nan 8.380 nan 0.000 0.426 71 Q N 0.141 119.835 119.800 -0.177 0.000 2.170 71 Q HA -0.023 4.316 4.340 -0.002 0.000 0.203 71 Q C 1.301 177.131 176.000 -0.282 0.000 0.976 71 Q CA 0.897 56.588 55.803 -0.187 0.000 0.858 71 Q CB 0.230 28.872 28.738 -0.160 0.000 0.907 71 Q HN 0.224 nan 8.270 nan 0.000 0.433 72 R N -0.968 119.276 120.500 -0.426 0.000 2.310 72 R HA 0.087 4.426 4.340 -0.002 0.000 0.202 72 R C 1.038 177.055 176.300 -0.473 0.000 0.933 72 R CA 0.771 56.501 56.100 -0.617 0.000 1.054 72 R CB 0.423 29.954 30.300 -1.281 0.000 0.985 72 R HN 0.411 nan 8.270 nan 0.000 0.489 73 G N 0.289 108.912 108.800 -0.295 0.000 2.143 73 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.249 73 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.249 73 G C 0.515 175.368 174.900 -0.078 0.000 0.981 73 G CA 0.153 45.161 45.100 -0.153 0.000 0.665 73 G HN 0.588 nan 8.290 nan 0.000 0.528 74 G N -1.003 107.736 108.800 -0.101 0.000 2.580 74 G HA2 0.583 4.542 3.960 -0.002 0.000 0.278 74 G HA3 0.583 4.542 3.960 -0.002 0.000 0.278 74 G C -0.159 174.747 174.900 0.009 0.000 1.212 74 G CA -0.627 44.530 45.100 0.095 0.000 0.939 74 G HN 0.290 nan 8.290 nan 0.000 0.513 75 R N -0.119 120.387 120.500 0.010 0.000 2.409 75 R HA 0.499 4.837 4.340 -0.002 0.000 0.313 75 R C 0.138 176.388 176.300 -0.084 0.000 0.953 75 R CA -0.805 55.276 56.100 -0.032 0.000 0.849 75 R CB 1.182 31.469 30.300 -0.022 0.000 1.171 75 R HN 0.672 nan 8.270 nan 0.000 0.458 76 A N 4.713 127.455 122.820 -0.130 0.000 2.546 76 A HA 0.301 4.620 4.320 -0.002 0.000 0.243 76 A C -0.171 177.187 177.584 -0.377 0.000 1.063 76 A CA 0.289 52.139 52.037 -0.311 0.000 0.757 76 A CB 0.108 18.903 19.000 -0.343 0.000 0.991 76 A HN 0.626 nan 8.150 nan 0.000 0.503 77 L N 2.586 123.524 121.223 -0.475 0.000 2.409 77 L HA 0.499 4.838 4.340 -0.002 0.000 0.272 77 L C -1.203 175.421 176.870 -0.409 0.000 0.980 77 L CA -0.361 54.290 54.840 -0.316 0.000 0.826 77 L CB 1.742 43.720 42.059 -0.135 0.000 1.268 77 L HN 0.661 nan 8.230 nan 0.000 0.407 78 F N 1.701 121.661 119.950 0.017 0.000 2.425 78 F HA 0.540 5.066 4.527 -0.002 0.000 0.331 78 F C 0.495 176.306 175.800 0.018 0.000 1.085 78 F CA -0.438 57.574 58.000 0.019 0.000 1.028 78 F CB 1.484 40.493 39.000 0.015 0.000 1.177 78 F HN 0.372 nan 8.300 nan 0.000 0.487 79 Q N 0.654 120.584 119.800 0.217 0.000 2.495 79 Q HA 0.301 4.639 4.340 -0.002 0.000 0.283 79 Q C -1.134 174.938 176.000 0.121 0.000 1.097 79 Q CA -1.022 54.861 55.803 0.132 0.000 0.836 79 Q CB 1.353 30.144 28.738 0.088 0.000 1.426 79 Q HN 0.484 nan 8.270 nan 0.000 0.459 80 D N 1.016 121.467 120.400 0.084 0.000 2.449 80 D HA 0.077 4.716 4.640 -0.002 0.000 0.236 80 D C -0.188 176.161 176.300 0.083 0.000 1.149 80 D CA 0.505 54.548 54.000 0.070 0.000 0.878 80 D CB 0.533 41.369 40.800 0.060 0.000 1.198 80 D HN 0.201 nan 8.370 nan 0.000 0.446 81 L N 2.856 124.124 121.223 0.075 0.000 2.255 81 L HA 0.113 4.451 4.340 -0.002 0.000 0.289 81 L C 0.585 177.556 176.870 0.167 0.000 1.046 81 L CA -0.823 54.083 54.840 0.109 0.000 0.816 81 L CB 0.838 42.927 42.059 0.051 0.000 1.197 81 L HN 0.099 nan 8.230 nan 0.000 0.427 82 Q N 3.751 123.643 119.800 0.153 0.000 2.330 82 Q HA 0.037 4.375 4.340 -0.002 0.000 0.279 82 Q C 0.013 176.130 176.000 0.194 0.000 1.024 82 Q CA 0.105 55.991 55.803 0.139 0.000 0.900 82 Q CB 0.864 29.654 28.738 0.086 0.000 1.221 82 Q HN 0.499 nan 8.270 nan 0.000 0.396 83 K N 2.227 122.708 120.400 0.136 0.000 2.380 83 K HA 0.248 4.567 4.320 -0.002 0.000 0.267 83 K C -2.273 174.279 176.600 -0.080 0.000 0.990 83 K CA -1.280 55.006 56.287 -0.001 0.000 0.946 83 K CB -0.383 32.101 32.500 -0.027 0.000 0.937 83 K HN 0.169 nan 8.250 nan 0.000 0.491 84 P HA -0.071 nan 4.420 nan 0.000 0.270 84 P C 0.328 177.607 177.300 -0.035 0.000 1.223 84 P CA -0.230 62.845 63.100 -0.041 0.000 0.785 84 P CB 0.772 32.514 31.700 0.068 0.000 0.923 85 S N -0.384 115.322 115.700 0.011 0.000 2.474 85 S HA -0.063 4.406 4.470 -0.002 0.000 0.235 85 S C 0.608 175.044 174.600 -0.272 0.000 0.997 85 S CA 0.695 58.846 58.200 -0.082 0.000 0.949 85 S CB -0.355 62.835 63.200 -0.017 0.000 0.766 85 S HN 0.401 nan 8.310 nan 0.000 0.517 86 Q N 0.148 119.613 119.800 -0.558 0.000 2.423 86 Q HA 0.422 4.761 4.340 -0.002 0.000 0.278 86 Q C -0.643 174.852 176.000 -0.841 0.000 1.097 86 Q CA -0.572 54.670 55.803 -0.935 0.000 0.809 86 Q CB 1.929 29.643 28.738 -1.707 0.000 1.391 86 Q HN 0.134 nan 8.270 nan 0.000 0.428 87 D N 0.429 120.447 120.400 -0.635 0.000 2.338 87 D HA 0.067 4.705 4.640 -0.002 0.000 0.208 87 D C -0.411 175.596 176.300 -0.489 0.000 0.997 87 D CA 0.854 54.609 54.000 -0.409 0.000 0.880 87 D CB 1.023 41.683 40.800 -0.233 0.000 0.980 87 D HN 0.418 nan 8.370 nan 0.000 0.509 88 E N -0.825 118.941 120.200 -0.724 0.000 2.266 88 E HA 0.250 4.599 4.350 -0.002 0.000 0.268 88 E C -0.453 175.465 176.600 -1.136 0.000 0.879 88 E CA -0.582 55.362 56.400 -0.760 0.000 0.762 88 E CB 1.824 31.339 29.700 -0.307 0.000 1.199 88 E HN 0.028 nan 8.360 nan 0.000 0.422 89 W N 1.633 122.119 121.300 -1.356 0.000 3.005 89 W HA 0.303 4.962 4.660 -0.001 0.000 0.374 89 W C 1.090 177.343 176.519 -0.444 0.000 1.076 89 W CA 0.375 57.238 57.345 -0.803 0.000 1.794 89 W CB 0.914 29.946 29.460 -0.714 0.000 1.113 89 W HN 0.978 nan 8.180 nan 0.000 0.584 90 G N 1.082 109.752 108.800 -0.217 0.000 2.527 90 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.268 90 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.268 90 G C 0.406 175.465 174.900 0.264 0.000 1.175 90 G CA 0.350 45.498 45.100 0.080 0.000 0.962 90 G HN 0.252 nan 8.290 nan 0.000 0.560 91 T N -2.903 111.808 114.554 0.261 0.000 2.824 91 T HA 0.576 4.925 4.350 -0.002 0.000 0.277 91 T C 1.641 176.634 174.700 0.488 0.000 0.975 91 T CA 0.994 63.295 62.100 0.334 0.000 0.966 91 T CB 0.994 69.982 68.868 0.200 0.000 1.054 91 T HN 1.014 nan 8.240 nan 0.000 0.533 92 T N 0.794 115.616 114.554 0.447 0.000 2.720 92 T HA -0.116 4.233 4.350 -0.002 0.000 0.268 92 T C 1.831 176.634 174.700 0.172 0.000 1.037 92 T CA 1.434 63.701 62.100 0.278 0.000 1.144 92 T CB -0.509 68.397 68.868 0.062 0.000 0.864 92 T HN 0.475 nan 8.240 nan 0.000 0.444 93 L N 1.805 123.089 121.223 0.100 0.000 2.012 93 L HA -0.116 4.223 4.340 -0.002 0.000 0.210 93 L C 1.888 178.830 176.870 0.120 0.000 1.073 93 L CA 1.921 56.791 54.840 0.048 0.000 0.748 93 L CB -0.814 41.255 42.059 0.016 0.000 0.891 93 L HN 0.100 nan 8.230 nan 0.000 0.431 94 D N -0.130 120.370 120.400 0.168 0.000 2.149 94 D HA -0.173 4.466 4.640 -0.002 0.000 0.198 94 D C 2.134 178.572 176.300 0.230 0.000 0.990 94 D CA 1.576 55.680 54.000 0.173 0.000 0.839 94 D CB -0.146 40.754 40.800 0.167 0.000 0.948 94 D HN 0.540 nan 8.370 nan 0.000 0.460 95 A N 0.602 123.616 122.820 0.323 0.000 1.897 95 A HA -0.114 4.205 4.320 -0.002 0.000 0.215 95 A C 2.151 179.928 177.584 0.322 0.000 1.181 95 A CA 1.350 53.591 52.037 0.340 0.000 0.620 95 A CB -0.431 18.912 19.000 0.570 0.000 0.821 95 A HN 0.133 nan 8.150 nan 0.000 0.443 96 M N -0.015 119.784 119.600 0.332 0.000 2.175 96 M HA -0.052 4.427 4.480 -0.002 0.000 0.264 96 M C 1.785 178.211 176.300 0.210 0.000 1.063 96 M CA 1.640 57.121 55.300 0.302 0.000 1.119 96 M CB -0.335 32.346 32.600 0.134 0.000 1.377 96 M HN 0.351 nan 8.290 nan 0.000 0.415 97 K N -0.519 119.973 120.400 0.153 0.000 2.057 97 K HA -0.069 4.250 4.320 -0.002 0.000 0.207 97 K C 2.002 178.678 176.600 0.126 0.000 1.049 97 K CA 1.407 57.764 56.287 0.118 0.000 0.931 97 K CB -0.429 32.126 32.500 0.091 0.000 0.714 97 K HN 0.430 nan 8.250 nan 0.000 0.440 98 A N 1.587 124.495 122.820 0.147 0.000 1.902 98 A HA -0.132 4.186 4.320 -0.002 0.000 0.217 98 A C 2.377 180.015 177.584 0.090 0.000 1.181 98 A CA 1.865 53.978 52.037 0.127 0.000 0.623 98 A CB -0.671 18.453 19.000 0.206 0.000 0.818 98 A HN 0.342 nan 8.150 nan 0.000 0.443 99 A N -0.096 122.818 122.820 0.156 0.000 1.902 99 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 99 A C 2.114 179.832 177.584 0.225 0.000 1.181 99 A CA 1.570 53.770 52.037 0.273 0.000 0.623 99 A CB -0.574 18.788 19.000 0.603 0.000 0.818 99 A HN 0.511 nan 8.150 nan 0.000 0.443 100 I N -0.665 120.015 120.570 0.183 0.000 2.315 100 I HA -0.178 3.991 4.170 -0.002 0.000 0.248 100 I C 2.322 178.492 176.117 0.089 0.000 1.117 100 I CA 0.784 62.162 61.300 0.131 0.000 1.404 100 I CB -0.301 37.761 38.000 0.103 0.000 1.071 100 I HN 0.140 nan 8.210 nan 0.000 0.419 101 V N 0.976 120.936 119.914 0.077 0.000 2.282 101 V HA -0.308 3.811 4.120 -0.002 0.000 0.249 101 V C 2.455 178.569 176.094 0.034 0.000 1.057 101 V CA 1.937 64.267 62.300 0.051 0.000 1.032 101 V CB -0.585 31.267 31.823 0.049 0.000 0.645 101 V HN 0.371 nan 8.190 nan 0.000 0.447 102 L N 0.182 121.419 121.223 0.022 0.000 2.012 102 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 102 L C 2.487 179.356 176.870 -0.002 0.000 1.073 102 L CA 1.999 56.824 54.840 -0.026 0.000 0.748 102 L CB -0.943 41.045 42.059 -0.119 0.000 0.891 102 L HN 0.290 nan 8.230 nan 0.000 0.431 103 E N 0.099 120.334 120.200 0.058 0.000 2.110 103 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 103 E C 2.190 178.816 176.600 0.044 0.000 0.988 103 E CA 1.187 57.624 56.400 0.063 0.000 0.804 103 E CB -0.202 29.562 29.700 0.107 0.000 0.745 103 E HN 0.578 nan 8.360 nan 0.000 0.458 104 K N 0.494 120.921 120.400 0.045 0.000 2.097 104 K HA -0.028 4.291 4.320 -0.002 0.000 0.206 104 K C 2.309 178.927 176.600 0.030 0.000 1.049 104 K CA 1.188 57.498 56.287 0.038 0.000 0.933 104 K CB -0.030 32.492 32.500 0.036 0.000 0.717 104 K HN -0.068 nan 8.250 nan 0.000 0.442 105 S N 1.382 117.093 115.700 0.019 0.000 2.383 105 S HA -0.058 4.411 4.470 -0.002 0.000 0.227 105 S C 1.882 176.490 174.600 0.013 0.000 1.026 105 S CA 0.912 59.120 58.200 0.013 0.000 0.981 105 S CB -0.147 63.055 63.200 0.003 0.000 0.818 105 S HN 0.192 nan 8.310 nan 0.000 0.472 106 L N 1.660 122.878 121.223 -0.009 0.000 2.072 106 L HA -0.096 4.243 4.340 -0.002 0.000 0.205 106 L C 2.508 179.421 176.870 0.071 0.000 1.079 106 L CA 1.036 55.866 54.840 -0.018 0.000 0.752 106 L CB -0.593 41.371 42.059 -0.158 0.000 0.906 106 L HN 0.432 nan 8.230 nan 0.000 0.436 107 N N -0.261 118.482 118.700 0.071 0.000 2.120 107 N HA -0.279 4.460 4.740 -0.002 0.000 0.188 107 N C 1.965 177.520 175.510 0.074 0.000 1.024 107 N CA 1.206 54.309 53.050 0.090 0.000 0.852 107 N CB 0.157 38.685 38.487 0.068 0.000 1.003 107 N HN 0.211 nan 8.380 nan 0.000 0.424 108 Q N 0.946 120.779 119.800 0.055 0.000 2.124 108 Q HA 0.000 4.339 4.340 -0.002 0.000 0.202 108 Q C 1.797 177.831 176.000 0.056 0.000 0.977 108 Q CA 1.770 57.601 55.803 0.047 0.000 0.850 108 Q CB -0.453 28.307 28.738 0.035 0.000 0.901 108 Q HN 0.429 nan 8.270 nan 0.000 0.429 109 A N 0.026 122.885 122.820 0.065 0.000 1.902 109 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 109 A C 2.103 179.740 177.584 0.088 0.000 1.181 109 A CA 1.391 53.473 52.037 0.074 0.000 0.623 109 A CB -0.751 18.301 19.000 0.086 0.000 0.818 109 A HN 0.448 nan 8.150 nan 0.000 0.443 110 L N -0.689 120.602 121.223 0.113 0.000 2.046 110 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 110 L C 2.571 179.506 176.870 0.109 0.000 1.077 110 L CA 1.130 56.036 54.840 0.111 0.000 0.747 110 L CB -0.543 41.607 42.059 0.151 0.000 0.896 110 L HN 0.373 nan 8.230 nan 0.000 0.432 111 L N -0.618 120.658 121.223 0.087 0.000 2.056 111 L HA -0.211 4.128 4.340 -0.002 0.000 0.207 111 L C 2.273 179.197 176.870 0.091 0.000 1.078 111 L CA 1.007 55.891 54.840 0.073 0.000 0.749 111 L CB -0.658 41.424 42.059 0.038 0.000 0.901 111 L HN 0.286 nan 8.230 nan 0.000 0.433 112 D N 0.131 120.574 120.400 0.071 0.000 2.117 112 D HA -0.196 4.442 4.640 -0.002 0.000 0.197 112 D C 2.071 178.408 176.300 0.062 0.000 0.987 112 D CA 1.107 55.142 54.000 0.059 0.000 0.829 112 D CB -0.191 40.634 40.800 0.042 0.000 0.961 112 D HN 0.141 nan 8.370 nan 0.000 0.460 113 L N 0.512 121.774 121.223 0.066 0.000 2.083 113 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 113 L C 2.191 179.101 176.870 0.067 0.000 1.083 113 L CA 1.699 56.568 54.840 0.047 0.000 0.752 113 L CB -0.571 41.507 42.059 0.031 0.000 0.899 113 L HN 0.137 nan 8.230 nan 0.000 0.433 114 H N -0.352 118.732 119.070 0.024 0.000 2.357 114 H HA -0.069 4.486 4.556 -0.002 0.000 0.301 114 H C 1.946 177.288 175.328 0.022 0.000 1.082 114 H CA 1.479 57.545 56.048 0.031 0.000 1.342 114 H CB 0.199 29.983 29.762 0.036 0.000 1.389 114 H HN 0.459 nan 8.280 nan 0.000 0.511 115 A N 1.131 124.062 122.820 0.185 0.000 1.902 115 A HA -0.124 4.194 4.320 -0.002 0.000 0.217 115 A C 2.574 180.182 177.584 0.040 0.000 1.181 115 A CA 1.334 53.442 52.037 0.119 0.000 0.623 115 A CB -0.830 18.222 19.000 0.086 0.000 0.818 115 A HN 0.412 nan 8.150 nan 0.000 0.443 116 L N 0.128 121.362 121.223 0.018 0.000 2.017 116 L HA -0.033 4.306 4.340 -0.002 0.000 0.208 116 L C 2.424 179.269 176.870 -0.042 0.000 1.073 116 L CA 2.394 57.225 54.840 -0.015 0.000 0.745 116 L CB -1.059 40.985 42.059 -0.025 0.000 0.894 116 L HN 0.302 nan 8.230 nan 0.000 0.432 117 G N -1.816 106.945 108.800 -0.065 0.000 2.418 117 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.217 117 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.217 117 G C 1.713 176.557 174.900 -0.094 0.000 1.158 117 G CA 0.976 46.021 45.100 -0.091 0.000 0.771 117 G HN 0.486 nan 8.290 nan 0.000 0.545 118 S N 0.820 116.453 115.700 -0.111 0.000 2.359 118 S HA -0.033 4.435 4.470 -0.002 0.000 0.224 118 S C 2.754 177.343 174.600 -0.018 0.000 1.035 118 S CA 1.804 59.971 58.200 -0.055 0.000 1.018 118 S CB -0.541 62.663 63.200 0.007 0.000 0.876 118 S HN 0.583 nan 8.310 nan 0.000 0.448 119 A N 1.008 123.822 122.820 -0.011 0.000 1.902 119 A HA -0.083 4.235 4.320 -0.002 0.000 0.217 119 A C 2.100 179.674 177.584 -0.017 0.000 1.181 119 A CA 1.429 53.461 52.037 -0.008 0.000 0.623 119 A CB -0.594 18.402 19.000 -0.006 0.000 0.818 119 A HN 0.616 nan 8.150 nan 0.000 0.443 120 Q N -1.278 118.505 119.800 -0.029 0.000 2.482 120 Q HA 0.264 4.603 4.340 -0.002 0.000 0.209 120 Q C 0.754 176.742 176.000 -0.021 0.000 0.961 120 Q CA 0.669 56.452 55.803 -0.033 0.000 0.945 120 Q CB -0.429 28.277 28.738 -0.054 0.000 1.012 120 Q HN 0.955 nan 8.270 nan 0.000 0.515 121 A N 2.280 125.091 122.820 -0.016 0.000 2.610 121 A HA -0.178 4.141 4.320 -0.002 0.000 0.299 121 A C -0.226 177.360 177.584 0.003 0.000 1.487 121 A CA 0.915 52.949 52.037 -0.006 0.000 0.743 121 A CB -1.641 17.359 19.000 0.001 0.000 1.070 121 A HN 0.268 nan 8.150 nan 0.000 0.439 122 D N 0.139 120.538 120.400 -0.003 0.000 2.460 122 D HA 0.382 5.021 4.640 -0.002 0.000 0.268 122 D C -0.904 175.414 176.300 0.030 0.000 1.153 122 D CA -1.481 52.538 54.000 0.031 0.000 0.929 122 D CB 0.822 41.642 40.800 0.033 0.000 1.015 122 D HN 0.280 nan 8.370 nan 0.000 0.502 123 P HA -0.146 nan 4.420 nan 0.000 0.221 123 P C 1.425 178.771 177.300 0.076 0.000 1.150 123 P CA 0.683 63.806 63.100 0.038 0.000 0.800 123 P CB 0.267 31.995 31.700 0.047 0.000 0.787 124 H N 0.564 119.657 119.070 0.039 0.000 2.319 124 H HA -0.118 4.437 4.556 -0.002 0.000 0.299 124 H C 1.918 177.308 175.328 0.104 0.000 1.092 124 H CA 1.330 57.417 56.048 0.065 0.000 1.302 124 H CB -0.484 29.299 29.762 0.036 0.000 1.373 124 H HN -0.035 nan 8.280 nan 0.000 0.497 125 L N 0.792 122.104 121.223 0.147 0.000 2.017 125 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 125 L C 2.866 179.775 176.870 0.064 0.000 1.073 125 L CA 1.802 56.710 54.840 0.113 0.000 0.745 125 L CB -1.115 41.010 42.059 0.109 0.000 0.894 125 L HN 0.330 nan 8.230 nan 0.000 0.432 126 C N -0.061 119.203 119.300 -0.060 0.000 2.398 126 C HA -0.209 4.250 4.460 -0.002 0.000 0.276 126 C C 2.518 177.531 174.990 0.038 0.000 1.222 126 C CA 1.270 60.173 59.018 -0.191 0.000 1.746 126 C CB -1.267 26.262 27.740 -0.352 0.000 2.039 126 C HN 0.748 nan 8.230 nan 0.000 0.470 127 D N -0.527 119.889 120.400 0.026 0.000 2.144 127 D HA -0.158 4.480 4.640 -0.002 0.000 0.200 127 D C 1.869 178.178 176.300 0.016 0.000 0.978 127 D CA 0.931 54.943 54.000 0.020 0.000 0.833 127 D CB -0.335 40.454 40.800 -0.018 0.000 0.961 127 D HN 0.478 nan 8.370 nan 0.000 0.470 128 F N 0.795 120.673 119.950 -0.120 0.000 2.095 128 F HA -0.128 4.398 4.527 -0.002 0.000 0.298 128 F C 1.839 177.744 175.800 0.174 0.000 1.104 128 F CA 1.390 59.391 58.000 0.001 0.000 1.232 128 F CB -0.215 38.749 39.000 -0.059 0.000 0.987 128 F HN 0.002 nan 8.300 nan 0.000 0.475 129 L N -0.091 121.253 121.223 0.201 0.000 2.093 129 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 129 L C 2.353 179.307 176.870 0.141 0.000 1.085 129 L CA 1.617 56.569 54.840 0.187 0.000 0.755 129 L CB -0.778 41.415 42.059 0.223 0.000 0.904 129 L HN 0.194 nan 8.230 nan 0.000 0.435 130 E N -0.500 119.757 120.200 0.094 0.000 2.107 130 E HA -0.141 4.208 4.350 -0.002 0.000 0.191 130 E C 2.353 178.897 176.600 -0.095 0.000 0.982 130 E CA 1.200 57.616 56.400 0.028 0.000 0.809 130 E CB 0.035 29.767 29.700 0.052 0.000 0.756 130 E HN 0.291 nan 8.360 nan 0.000 0.459 131 S N -0.185 115.375 115.700 -0.233 0.000 2.371 131 S HA -0.095 4.374 4.470 -0.002 0.000 0.224 131 S C 1.380 175.580 174.600 -0.667 0.000 1.029 131 S CA 1.082 58.975 58.200 -0.512 0.000 0.978 131 S CB -0.068 62.667 63.200 -0.775 0.000 0.833 131 S HN 0.375 nan 8.310 nan 0.000 0.466 132 H N -2.101 116.820 119.070 -0.248 0.000 2.705 132 H HA 0.373 4.928 4.556 -0.002 0.000 0.269 132 H C 0.643 175.576 175.328 -0.658 0.000 0.998 132 H CA 0.177 55.938 56.048 -0.479 0.000 1.193 132 H CB 0.439 29.774 29.762 -0.712 0.000 1.485 132 H HN 0.308 nan 8.280 nan 0.000 0.521 133 F N -1.223 118.672 119.950 -0.091 0.000 2.455 133 F HA 0.163 4.689 4.527 -0.001 0.000 0.278 133 F C 1.585 177.398 175.800 0.022 0.000 0.887 133 F CA -0.075 57.922 58.000 -0.005 0.000 1.104 133 F CB 0.131 39.137 39.000 0.010 0.000 0.949 133 F HN -0.101 nan 8.300 nan 0.000 0.750 134 L N 0.311 121.647 121.223 0.188 0.000 2.046 134 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 134 L C 1.893 178.793 176.870 0.049 0.000 1.077 134 L CA 1.933 56.836 54.840 0.106 0.000 0.747 134 L CB -0.498 41.589 42.059 0.047 0.000 0.896 134 L HN 0.161 nan 8.230 nan 0.000 0.432 135 D N -0.091 120.314 120.400 0.009 0.000 2.149 135 D HA -0.215 4.424 4.640 -0.002 0.000 0.201 135 D C 2.110 178.405 176.300 -0.009 0.000 0.972 135 D CA 0.937 54.929 54.000 -0.012 0.000 0.835 135 D CB 0.156 40.934 40.800 -0.036 0.000 0.966 135 D HN 0.284 nan 8.370 nan 0.000 0.476 136 E N 0.056 120.246 120.200 -0.017 0.000 2.085 136 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 136 E C 1.653 178.267 176.600 0.024 0.000 0.994 136 E CA 1.067 57.457 56.400 -0.016 0.000 0.801 136 E CB 0.068 29.736 29.700 -0.053 0.000 0.743 136 E HN 0.187 nan 8.360 nan 0.000 0.453 137 E N 0.277 120.517 120.200 0.068 0.000 2.072 137 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 137 E C 2.291 178.919 176.600 0.047 0.000 0.985 137 E CA 0.814 57.263 56.400 0.081 0.000 0.801 137 E CB -0.286 29.485 29.700 0.119 0.000 0.750 137 E HN 0.199 nan 8.360 nan 0.000 0.452 138 V N 1.578 121.512 119.914 0.033 0.000 2.295 138 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 138 V C 2.285 178.383 176.094 0.006 0.000 1.049 138 V CA 1.865 64.175 62.300 0.017 0.000 1.024 138 V CB -0.328 31.499 31.823 0.006 0.000 0.648 138 V HN 0.229 nan 8.190 nan 0.000 0.447 139 K N -0.571 119.828 120.400 -0.002 0.000 2.057 139 K HA -0.198 4.121 4.320 -0.002 0.000 0.207 139 K C 2.060 178.652 176.600 -0.013 0.000 1.049 139 K CA 1.501 57.781 56.287 -0.013 0.000 0.931 139 K CB -0.372 32.116 32.500 -0.020 0.000 0.714 139 K HN 0.274 nan 8.250 nan 0.000 0.440 140 L N 1.392 122.614 121.223 -0.002 0.000 2.056 140 L HA -0.099 4.240 4.340 -0.002 0.000 0.207 140 L C 1.851 178.731 176.870 0.017 0.000 1.078 140 L CA 1.492 56.334 54.840 0.002 0.000 0.749 140 L CB -0.188 41.875 42.059 0.006 0.000 0.901 140 L HN 0.138 nan 8.230 nan 0.000 0.433 141 I N -0.551 120.034 120.570 0.025 0.000 2.226 141 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 141 I C 2.458 178.577 176.117 0.005 0.000 1.100 141 I CA 1.206 62.524 61.300 0.030 0.000 1.374 141 I CB -0.378 37.644 38.000 0.036 0.000 1.057 141 I HN 0.240 nan 8.210 nan 0.000 0.413 142 K N 1.874 122.268 120.400 -0.010 0.000 2.032 142 K HA -0.245 4.074 4.320 -0.002 0.000 0.209 142 K C 2.049 178.610 176.600 -0.066 0.000 1.048 142 K CA 1.800 58.070 56.287 -0.028 0.000 0.927 142 K CB -0.314 32.171 32.500 -0.025 0.000 0.712 142 K HN 0.130 nan 8.250 nan 0.000 0.441 143 K N -0.242 120.102 120.400 -0.093 0.000 2.057 143 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 143 K C 2.100 178.492 176.600 -0.346 0.000 1.049 143 K CA 1.813 57.966 56.287 -0.223 0.000 0.931 143 K CB -0.124 32.275 32.500 -0.169 0.000 0.714 143 K HN 0.181 nan 8.250 nan 0.000 0.440 144 M N -0.186 119.339 119.600 -0.126 0.000 2.175 144 M HA -0.064 4.415 4.480 -0.002 0.000 0.264 144 M C 2.259 178.548 176.300 -0.018 0.000 1.063 144 M CA 1.640 56.924 55.300 -0.027 0.000 1.119 144 M CB -0.344 32.328 32.600 0.120 0.000 1.377 144 M HN 0.388 nan 8.290 nan 0.000 0.415 145 G N 0.366 109.153 108.800 -0.021 0.000 2.418 145 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 145 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 145 G C 1.032 175.924 174.900 -0.015 0.000 1.158 145 G CA 1.024 46.120 45.100 -0.007 0.000 0.771 145 G HN 0.337 nan 8.290 nan 0.000 0.545 146 D N 0.228 120.600 120.400 -0.046 0.000 2.123 146 D HA -0.093 4.546 4.640 -0.002 0.000 0.196 146 D C 2.214 178.564 176.300 0.084 0.000 0.992 146 D CA 0.943 54.938 54.000 -0.008 0.000 0.833 146 D CB -0.358 40.417 40.800 -0.041 0.000 0.954 146 D HN 0.271 nan 8.370 nan 0.000 0.455 147 H N 0.373 119.446 119.070 0.006 0.000 2.321 147 H HA 0.018 4.573 4.556 -0.002 0.000 0.300 147 H C 2.449 177.657 175.328 -0.200 0.000 1.087 147 H CA 0.460 56.500 56.048 -0.014 0.000 1.319 147 H CB -0.695 29.045 29.762 -0.037 0.000 1.379 147 H HN 0.140 nan 8.280 nan 0.000 0.501 148 L N -0.111 121.109 121.223 -0.004 0.000 2.042 148 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 148 L C 2.436 179.259 176.870 -0.079 0.000 1.076 148 L CA 1.657 56.455 54.840 -0.070 0.000 0.749 148 L CB -0.538 41.513 42.059 -0.013 0.000 0.893 148 L HN 0.282 nan 8.230 nan 0.000 0.432 149 T N -0.583 113.952 114.554 -0.032 0.000 2.684 149 T HA -0.169 4.180 4.350 -0.002 0.000 0.267 149 T C 1.716 176.394 174.700 -0.037 0.000 1.036 149 T CA 1.435 63.521 62.100 -0.024 0.000 1.148 149 T CB -0.238 68.630 68.868 0.001 0.000 0.863 149 T HN 0.340 nan 8.240 nan 0.000 0.436 150 N N 0.892 119.579 118.700 -0.022 0.000 2.142 150 N HA 0.015 4.754 4.740 -0.002 0.000 0.186 150 N C 1.984 177.402 175.510 -0.153 0.000 1.023 150 N CA 0.963 54.008 53.050 -0.008 0.000 0.852 150 N CB -0.295 38.295 38.487 0.171 0.000 0.998 150 N HN 0.377 nan 8.380 nan 0.000 0.424 151 I N 1.798 122.106 120.570 -0.438 0.000 2.151 151 I HA -0.318 3.851 4.170 -0.002 0.000 0.243 151 I C 2.400 178.395 176.117 -0.203 0.000 1.080 151 I CA 1.373 62.380 61.300 -0.489 0.000 1.339 151 I CB -0.280 37.353 38.000 -0.612 0.000 1.039 151 I HN 0.147 nan 8.210 nan 0.000 0.409 152 Q N 0.003 119.720 119.800 -0.138 0.000 2.124 152 Q HA -0.207 4.132 4.340 -0.002 0.000 0.202 152 Q C 2.376 178.351 176.000 -0.041 0.000 0.977 152 Q CA 1.254 57.016 55.803 -0.068 0.000 0.850 152 Q CB -0.182 28.529 28.738 -0.045 0.000 0.901 152 Q HN 0.368 nan 8.270 nan 0.000 0.429 153 R N 0.358 120.836 120.500 -0.036 0.000 2.127 153 R HA -0.106 4.233 4.340 -0.002 0.000 0.238 153 R C 1.749 178.046 176.300 -0.005 0.000 1.134 153 R CA 0.954 57.047 56.100 -0.011 0.000 0.975 153 R CB -0.045 30.256 30.300 0.001 0.000 0.865 153 R HN 0.262 nan 8.270 nan 0.000 0.447 154 L N 0.385 121.601 121.223 -0.013 0.000 2.558 154 L HA 0.074 4.413 4.340 -0.002 0.000 0.225 154 L C 0.582 177.457 176.870 0.008 0.000 1.128 154 L CA -0.205 54.639 54.840 0.008 0.000 0.868 154 L CB 0.511 42.584 42.059 0.023 0.000 1.006 154 L HN 0.016 nan 8.230 nan 0.000 0.454 159 A N 0.507 123.348 122.820 0.034 0.000 1.898 159 A HA 0.079 4.398 4.320 -0.002 0.000 0.216 159 A C 1.853 179.472 177.584 0.060 0.000 1.181 159 A CA 2.092 54.154 52.037 0.042 0.000 0.620 159 A CB -0.448 18.575 19.000 0.038 0.000 0.819 159 A HN 0.588 nan 8.150 nan 0.000 0.442 160 G N 0.039 108.872 108.800 0.056 0.000 2.446 160 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.217 160 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.217 160 G C 1.511 176.467 174.900 0.093 0.000 1.168 160 G CA 1.286 46.427 45.100 0.068 0.000 0.771 160 G HN 0.500 nan 8.290 nan 0.000 0.551 161 L N 1.568 122.836 121.223 0.074 0.000 2.042 161 L HA 0.113 4.452 4.340 -0.002 0.000 0.210 161 L C 2.796 179.753 176.870 0.145 0.000 1.076 161 L CA 2.403 57.306 54.840 0.106 0.000 0.749 161 L CB -0.920 41.180 42.059 0.068 0.000 0.893 161 L HN 0.175 nan 8.230 nan 0.000 0.432 162 G N -1.383 107.479 108.800 0.102 0.000 2.418 162 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.217 162 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.217 162 G C 1.501 176.475 174.900 0.123 0.000 1.158 162 G CA 0.735 45.892 45.100 0.095 0.000 0.771 162 G HN 0.529 nan 8.290 nan 0.000 0.545 163 E N -0.768 119.508 120.200 0.128 0.000 2.051 163 E HA -0.200 4.149 4.350 -0.002 0.000 0.192 163 E C 2.054 178.767 176.600 0.187 0.000 0.991 163 E CA 0.897 57.387 56.400 0.150 0.000 0.799 163 E CB -0.302 29.487 29.700 0.149 0.000 0.748 163 E HN 0.503 nan 8.360 nan 0.000 0.449 164 Y N 0.974 121.312 120.300 0.064 0.000 2.145 164 Y HA -0.203 4.346 4.550 -0.002 0.000 0.286 164 Y C 1.898 177.813 175.900 0.024 0.000 1.145 164 Y CA 1.703 59.826 58.100 0.038 0.000 1.148 164 Y CB -0.237 38.238 38.460 0.025 0.000 0.981 164 Y HN 0.038 nan 8.280 nan 0.000 0.507 165 L N -1.352 119.902 121.223 0.052 0.000 2.093 165 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 165 L C 2.306 179.113 176.870 -0.104 0.000 1.085 165 L CA 1.326 56.122 54.840 -0.073 0.000 0.755 165 L CB -0.664 41.424 42.059 0.049 0.000 0.904 165 L HN 0.284 nan 8.230 nan 0.000 0.435 166 F N 0.915 120.779 119.950 -0.142 0.000 2.134 166 F HA -0.228 4.299 4.527 -0.001 0.000 0.299 166 F C 2.650 178.300 175.800 -0.250 0.000 1.097 166 F CA 1.718 59.608 58.000 -0.182 0.000 1.264 166 F CB -0.129 38.774 39.000 -0.162 0.000 1.001 166 F HN 0.061 nan 8.300 nan 0.000 0.479 167 E N 0.409 120.482 120.200 -0.213 0.000 2.106 167 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 167 E C 2.216 178.573 176.600 -0.404 0.000 0.984 167 E CA 0.893 57.098 56.400 -0.325 0.000 0.806 167 E CB -0.062 29.539 29.700 -0.166 0.000 0.750 167 E HN 0.349 nan 8.360 nan 0.000 0.458 168 R N -0.098 120.135 120.500 -0.445 0.000 2.093 168 R HA 0.051 4.390 4.340 -0.002 0.000 0.224 168 R C 2.462 178.561 176.300 -0.336 0.000 1.101 168 R CA 0.626 56.473 56.100 -0.421 0.000 0.979 168 R CB -0.239 29.733 30.300 -0.547 0.000 0.877 168 R HN 0.281 nan 8.270 nan 0.000 0.441 169 L N -0.746 120.272 121.223 -0.342 0.000 2.515 169 L HA 0.112 4.451 4.340 -0.002 0.000 0.223 169 L C 1.649 178.323 176.870 -0.326 0.000 1.079 169 L CA 0.551 55.231 54.840 -0.268 0.000 0.857 169 L CB 0.151 42.100 42.059 -0.183 0.000 1.050 169 L HN 0.054 nan 8.230 nan 0.000 0.476 170 T N -0.364 113.864 114.554 -0.543 0.000 3.045 170 T HA 0.249 4.598 4.350 -0.002 0.000 0.239 170 T C 0.955 175.291 174.700 -0.607 0.000 1.008 170 T CA 0.151 61.868 62.100 -0.638 0.000 1.143 170 T CB 0.320 68.525 68.868 -1.104 0.000 0.894 170 T HN -0.084 nan 8.240 nan 0.000 0.451 171 L N 0.000 120.793 121.223 -0.716 0.000 2.949 171 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 171 L CA 0.000 54.529 54.840 -0.518 0.000 0.813 171 L CB 0.000 41.719 42.059 -0.566 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502