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 1q6w_1_A DATA FIRST_RESID 9 DATA SEQUENCE ARNPIYFESI QIGEKIEGLP RTVTETDIWT FAYLTADFFP LHTDVEFAKK DATA SEQUENCE TIFGKPIAQG XLVLSIALGX VDQVILSNYD VSSVIAFFGI KDVRFLRPVF DATA SEQUENCE IGDTIAASAE VVEKQDFDEK SGVVTYKLEV KNQRGELVLT ALYSALIRKT DATA SEQUENCE P 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.558 177.584 -0.043 0.000 1.274 9 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 9 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 10 R N 1.232 121.690 120.500 -0.070 0.000 1.616 10 R HA 0.338 4.678 4.340 -0.000 0.000 0.123 10 R C 0.044 176.358 176.300 0.022 0.000 1.531 10 R CA -0.084 55.991 56.100 -0.041 0.000 1.791 10 R CB -0.039 30.207 30.300 -0.090 0.000 0.943 10 R HN 0.742 nan 8.270 nan 0.000 0.574 11 N N 1.428 120.171 118.700 0.072 0.000 2.362 11 N HA 0.344 5.084 4.740 -0.000 0.000 0.299 11 N C -2.596 172.992 175.510 0.131 0.000 1.170 11 N CA -1.556 51.554 53.050 0.100 0.000 0.825 11 N CB 1.614 40.166 38.487 0.110 0.000 1.299 11 N HN 0.132 nan 8.380 nan 0.000 0.502 12 P HA 0.197 nan 4.420 nan 0.000 0.272 12 P C -0.574 176.592 177.300 -0.224 0.000 1.223 12 P CA -0.090 62.933 63.100 -0.129 0.000 0.784 12 P CB 0.676 32.209 31.700 -0.278 0.000 0.923 13 I N -0.205 120.155 120.570 -0.351 0.000 2.378 13 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 13 I C -0.498 175.389 176.117 -0.383 0.000 0.992 13 I CA -1.187 59.917 61.300 -0.326 0.000 1.154 13 I CB 0.867 38.584 38.000 -0.472 0.000 1.315 13 I HN 0.181 nan 8.210 nan 0.000 0.448 14 Y N 3.588 123.878 120.300 -0.017 0.000 2.519 14 Y HA 0.336 4.886 4.550 -0.000 0.000 0.324 14 Y C 0.945 176.886 175.900 0.067 0.000 1.214 14 Y CA -0.541 57.583 58.100 0.040 0.000 1.260 14 Y CB 0.571 39.062 38.460 0.052 0.000 1.311 14 Y HN 0.587 nan 8.280 nan 0.000 0.505 15 F N 1.888 121.915 119.950 0.127 0.000 2.087 15 F HA -0.289 4.237 4.527 -0.000 0.000 0.299 15 F C 2.182 177.995 175.800 0.021 0.000 1.100 15 F CA 2.281 60.305 58.000 0.040 0.000 1.226 15 F CB -0.111 38.912 39.000 0.038 0.000 0.983 15 F HN 0.648 nan 8.300 nan 0.000 0.479 16 E N -0.831 119.371 120.200 0.003 0.000 2.268 16 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 16 E C 2.155 178.686 176.600 -0.116 0.000 0.995 16 E CA 1.243 57.568 56.400 -0.125 0.000 0.836 16 E CB -0.973 28.721 29.700 -0.011 0.000 0.763 16 E HN 0.392 nan 8.360 nan 0.000 0.491 17 S N 0.713 116.388 115.700 -0.042 0.000 2.436 17 S HA 0.028 4.498 4.470 -0.000 0.000 0.228 17 S C 1.060 175.595 174.600 -0.109 0.000 1.014 17 S CA 0.162 58.336 58.200 -0.044 0.000 0.950 17 S CB 0.024 63.226 63.200 0.004 0.000 0.784 17 S HN 0.170 nan 8.310 nan 0.000 0.504 18 I N 3.782 124.253 120.570 -0.165 0.000 2.452 18 I HA 0.155 4.325 4.170 -0.000 0.000 0.287 18 I C 0.329 176.308 176.117 -0.230 0.000 1.079 18 I CA 0.099 61.285 61.300 -0.189 0.000 1.387 18 I CB -0.311 37.572 38.000 -0.194 0.000 1.404 18 I HN 0.367 nan 8.210 nan 0.000 0.522 19 Q N 6.200 125.899 119.800 -0.169 0.000 2.353 19 Q HA 0.618 4.958 4.340 -0.000 0.000 0.268 19 Q C -0.601 175.311 176.000 -0.148 0.000 1.045 19 Q CA -0.923 54.784 55.803 -0.160 0.000 0.811 19 Q CB 2.353 31.024 28.738 -0.111 0.000 1.305 19 Q HN 0.443 nan 8.270 nan 0.000 0.447 20 I N 2.208 122.684 120.570 -0.157 0.000 2.826 20 I HA -0.029 4.141 4.170 -0.000 0.000 0.295 20 I C 1.149 177.207 176.117 -0.097 0.000 1.213 20 I CA 1.965 63.181 61.300 -0.141 0.000 1.436 20 I CB -0.007 37.918 38.000 -0.125 0.000 1.348 20 I HN 1.174 nan 8.210 nan 0.000 0.570 21 G N 4.265 113.013 108.800 -0.087 0.000 2.278 21 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.210 21 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.210 21 G C 0.108 174.989 174.900 -0.031 0.000 1.000 21 G CA -0.553 44.516 45.100 -0.052 0.000 0.635 21 G HN 0.627 nan 8.290 nan 0.000 0.495 22 E N 1.094 121.273 120.200 -0.036 0.000 2.384 22 E HA 0.412 4.762 4.350 -0.000 0.000 0.266 22 E C 0.076 176.693 176.600 0.029 0.000 1.012 22 E CA 0.360 56.760 56.400 -0.000 0.000 0.901 22 E CB 0.989 30.690 29.700 0.001 0.000 0.967 22 E HN 0.374 nan 8.360 nan 0.000 0.435 23 K N 3.370 123.797 120.400 0.045 0.000 2.316 23 K HA 0.443 4.763 4.320 -0.000 0.000 0.251 23 K C -1.167 175.476 176.600 0.072 0.000 0.934 23 K CA -0.610 55.714 56.287 0.061 0.000 0.802 23 K CB 1.056 33.580 32.500 0.041 0.000 1.171 23 K HN 0.417 nan 8.250 nan 0.000 0.426 24 I N 2.687 123.307 120.570 0.083 0.000 2.404 24 I HA 0.223 4.393 4.170 -0.000 0.000 0.293 24 I C -0.643 175.504 176.117 0.051 0.000 0.992 24 I CA -0.803 60.539 61.300 0.071 0.000 1.149 24 I CB 1.925 39.970 38.000 0.075 0.000 1.315 24 I HN 0.581 nan 8.210 nan 0.000 0.446 25 E N 4.191 124.413 120.200 0.037 0.000 2.092 25 E HA 0.465 4.815 4.350 -0.000 0.000 0.271 25 E C -0.003 176.606 176.600 0.015 0.000 0.919 25 E CA -0.260 56.156 56.400 0.025 0.000 0.760 25 E CB 1.477 31.190 29.700 0.021 0.000 1.106 25 E HN 0.683 nan 8.360 nan 0.000 0.408 26 G N 3.268 112.074 108.800 0.011 0.000 2.537 26 G HA2 0.239 4.199 3.960 -0.000 0.000 0.273 26 G HA3 0.239 4.199 3.960 -0.000 0.000 0.273 26 G C -0.634 174.265 174.900 -0.001 0.000 1.189 26 G CA -0.654 44.446 45.100 -0.000 0.000 0.881 26 G HN 0.525 nan 8.290 nan 0.000 0.535 27 L N 1.885 123.104 121.223 -0.006 0.000 2.319 27 L HA 0.370 4.710 4.340 -0.000 0.000 0.280 27 L C -1.854 175.013 176.870 -0.005 0.000 1.099 27 L CA -1.149 53.688 54.840 -0.005 0.000 0.828 27 L CB 0.922 42.977 42.059 -0.007 0.000 1.150 27 L HN 0.240 nan 8.230 nan 0.000 0.442 28 P HA 0.307 nan 4.420 nan 0.000 0.269 28 P C -1.330 175.969 177.300 -0.002 0.000 1.209 28 P CA -0.087 63.012 63.100 -0.001 0.000 0.776 28 P CB 0.506 32.208 31.700 0.003 0.000 0.876 29 R N -0.680 119.818 120.500 -0.004 0.000 2.668 29 R HA 0.578 4.918 4.340 -0.000 0.000 0.272 29 R C -1.299 175.000 176.300 -0.002 0.000 1.019 29 R CA -0.813 55.285 56.100 -0.003 0.000 0.894 29 R CB 0.357 30.653 30.300 -0.008 0.000 1.228 29 R HN 0.149 nan 8.270 nan 0.000 0.460 30 T N 2.154 116.709 114.554 0.003 0.000 2.737 30 T HA 0.089 4.439 4.350 -0.000 0.000 0.296 30 T C 0.211 174.914 174.700 0.004 0.000 0.922 30 T CA -0.442 61.663 62.100 0.008 0.000 1.079 30 T CB 1.067 69.943 68.868 0.014 0.000 0.892 30 T HN 0.419 nan 8.240 nan 0.000 0.514 31 V N 4.731 124.645 119.914 0.000 0.000 2.585 31 V HA 0.414 4.534 4.120 -0.000 0.000 0.296 31 V C 0.476 176.578 176.094 0.013 0.000 1.035 31 V CA 0.599 62.893 62.300 -0.010 0.000 1.084 31 V CB 1.231 33.035 31.823 -0.033 0.000 0.953 31 V HN 0.997 nan 8.190 nan 0.000 0.483 32 T N 3.436 118.000 114.554 0.017 0.000 2.888 32 T HA 0.306 4.656 4.350 -0.000 0.000 0.288 32 T C 0.831 175.570 174.700 0.065 0.000 1.063 32 T CA 0.195 62.316 62.100 0.035 0.000 1.010 32 T CB 1.759 70.641 68.868 0.023 0.000 1.214 32 T HN 0.919 nan 8.240 nan 0.000 0.533 33 E N 0.337 120.579 120.200 0.070 0.000 2.058 33 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 33 E C 1.599 178.297 176.600 0.164 0.000 0.997 33 E CA 2.052 58.524 56.400 0.120 0.000 0.801 33 E CB -0.336 29.336 29.700 -0.046 0.000 0.746 33 E HN 0.760 nan 8.360 nan 0.000 0.450 34 T N 1.408 115.999 114.554 0.062 0.000 2.699 34 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 34 T C 1.301 176.053 174.700 0.087 0.000 1.036 34 T CA 1.523 63.665 62.100 0.070 0.000 1.147 34 T CB -0.360 68.531 68.868 0.039 0.000 0.862 34 T HN 0.228 nan 8.240 nan 0.000 0.446 35 D N 0.849 121.287 120.400 0.064 0.000 2.084 35 D HA -0.065 4.575 4.640 -0.000 0.000 0.194 35 D C 2.218 178.531 176.300 0.021 0.000 0.990 35 D CA 0.825 54.844 54.000 0.032 0.000 0.826 35 D CB -0.242 40.556 40.800 -0.003 0.000 0.971 35 D HN 0.253 nan 8.370 nan 0.000 0.453 36 I N 0.120 120.718 120.570 0.045 0.000 2.127 36 I HA -0.252 3.918 4.170 -0.000 0.000 0.241 36 I C 2.638 178.656 176.117 -0.165 0.000 1.075 36 I CA 1.021 62.295 61.300 -0.043 0.000 1.334 36 I CB -1.264 36.772 38.000 0.060 0.000 1.040 36 I HN 0.250 nan 8.210 nan 0.000 0.405 37 W N 1.600 122.736 121.300 -0.272 0.000 2.363 37 W HA -0.198 4.462 4.660 -0.000 0.000 0.296 37 W C 2.691 178.756 176.519 -0.756 0.000 1.212 37 W CA 1.664 58.687 57.345 -0.537 0.000 1.260 37 W CB -0.650 28.518 29.460 -0.486 0.000 1.131 37 W HN 0.206 nan 8.180 nan 0.000 0.530 38 T N 0.536 114.956 114.554 -0.223 0.000 2.708 38 T HA -0.253 4.097 4.350 -0.000 0.000 0.266 38 T C 1.431 176.083 174.700 -0.081 0.000 1.037 38 T CA 1.601 63.641 62.100 -0.101 0.000 1.146 38 T CB -0.765 68.134 68.868 0.051 0.000 0.865 38 T HN 0.008 nan 8.240 nan 0.000 0.435 39 F N 1.944 121.757 119.950 -0.228 0.000 2.134 39 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 39 F C 2.430 178.047 175.800 -0.305 0.000 1.097 39 F CA 0.885 58.749 58.000 -0.228 0.000 1.264 39 F CB -0.592 38.254 39.000 -0.258 0.000 1.001 39 F HN 0.136 nan 8.300 nan 0.000 0.479 40 A N -0.517 122.043 122.820 -0.432 0.000 1.902 40 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 40 A C 2.026 179.346 177.584 -0.440 0.000 1.181 40 A CA 1.647 53.243 52.037 -0.735 0.000 0.623 40 A CB -1.362 16.759 19.000 -1.464 0.000 0.818 40 A HN 0.471 nan 8.150 nan 0.000 0.443 41 Y N -0.712 119.434 120.300 -0.257 0.000 2.114 41 Y HA -0.162 4.388 4.550 -0.000 0.000 0.284 41 Y C 2.283 178.135 175.900 -0.081 0.000 1.143 41 Y CA 0.910 59.007 58.100 -0.005 0.000 1.135 41 Y CB -1.336 37.165 38.460 0.068 0.000 0.980 41 Y HN 0.303 nan 8.280 nan 0.000 0.499 42 L N 0.138 121.369 121.223 0.014 0.000 2.043 42 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 42 L C 2.198 178.948 176.870 -0.201 0.000 1.075 42 L CA 2.696 57.471 54.840 -0.109 0.000 0.752 42 L CB -1.098 40.844 42.059 -0.194 0.000 0.891 42 L HN 0.434 nan 8.230 nan 0.000 0.432 43 T N -3.558 110.789 114.554 -0.344 0.000 3.086 43 T HA 0.402 4.752 4.350 -0.000 0.000 0.250 43 T C 1.129 175.743 174.700 -0.142 0.000 1.074 43 T CA 0.266 62.177 62.100 -0.316 0.000 0.988 43 T CB -0.324 68.226 68.868 -0.531 0.000 0.988 43 T HN 0.694 nan 8.240 nan 0.000 0.530 44 A N 1.199 123.993 122.820 -0.043 0.000 2.771 44 A HA -0.174 4.146 4.320 -0.000 0.000 0.294 44 A C 0.254 177.910 177.584 0.120 0.000 1.500 44 A CA 1.057 53.156 52.037 0.104 0.000 0.829 44 A CB -2.328 16.709 19.000 0.061 0.000 0.998 44 A HN 0.705 nan 8.150 nan 0.000 0.526 45 D N -1.123 119.281 120.400 0.005 0.000 2.461 45 D HA 0.566 5.206 4.640 -0.000 0.000 0.240 45 D C -0.625 175.631 176.300 -0.074 0.000 1.094 45 D CA -0.520 53.487 54.000 0.011 0.000 0.868 45 D CB -0.053 40.713 40.800 -0.056 0.000 1.062 45 D HN 0.131 nan 8.370 nan 0.000 0.530 46 F N 4.024 123.955 119.950 -0.031 0.000 2.611 46 F HA 0.285 4.812 4.527 -0.000 0.000 0.321 46 F C 0.152 175.915 175.800 -0.063 0.000 1.208 46 F CA -0.880 57.073 58.000 -0.079 0.000 1.249 46 F CB -0.160 38.783 39.000 -0.095 0.000 1.514 46 F HN 0.269 nan 8.300 nan 0.000 0.561 47 F N 5.337 125.249 119.950 -0.063 0.000 2.571 47 F HA 0.157 4.684 4.527 -0.000 0.000 0.384 47 F C -0.993 174.634 175.800 -0.290 0.000 1.058 47 F CA -2.490 55.421 58.000 -0.149 0.000 1.200 47 F CB 0.672 39.616 39.000 -0.094 0.000 1.077 47 F HN 0.126 nan 8.300 nan 0.000 0.558 48 P HA -0.274 nan 4.420 nan 0.000 0.218 48 P C 1.974 178.858 177.300 -0.694 0.000 1.146 48 P CA 1.423 63.973 63.100 -0.916 0.000 0.820 48 P CB 0.113 30.875 31.700 -1.563 0.000 0.778 49 L N -1.206 119.598 121.223 -0.698 0.000 2.201 49 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 49 L C 2.378 179.113 176.870 -0.225 0.000 1.105 49 L CA 1.552 56.278 54.840 -0.191 0.000 0.775 49 L CB -0.474 41.550 42.059 -0.058 0.000 0.913 49 L HN 0.105 nan 8.230 nan 0.000 0.440 50 H N -2.071 116.978 119.070 -0.035 0.000 2.557 50 H HA 0.117 4.673 4.556 -0.000 0.000 0.281 50 H C 1.500 176.706 175.328 -0.204 0.000 0.990 50 H CA 1.408 57.381 56.048 -0.126 0.000 1.278 50 H CB 0.206 29.838 29.762 -0.217 0.000 1.451 50 H HN 0.361 nan 8.280 nan 0.000 0.516 51 T N -1.930 112.555 114.554 -0.115 0.000 3.231 51 T HA 0.106 4.455 4.350 -0.000 0.000 0.292 51 T C -0.049 174.770 174.700 0.199 0.000 1.001 51 T CA -0.426 61.617 62.100 -0.095 0.000 0.920 51 T CB 0.463 69.103 68.868 -0.380 0.000 1.140 51 T HN -0.027 nan 8.240 nan 0.000 0.525 52 D N 1.137 121.610 120.400 0.121 0.000 2.420 52 D HA 0.307 4.947 4.640 -0.000 0.000 0.255 52 D C 1.232 177.651 176.300 0.198 0.000 1.185 52 D CA -0.472 53.615 54.000 0.144 0.000 0.904 52 D CB 1.813 42.633 40.800 0.034 0.000 1.102 52 D HN -0.069 nan 8.370 nan 0.000 0.534 53 V N 3.591 123.630 119.914 0.207 0.000 2.324 53 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 53 V C 2.149 178.338 176.094 0.159 0.000 1.060 53 V CA 1.724 64.132 62.300 0.180 0.000 1.042 53 V CB -0.220 31.690 31.823 0.144 0.000 0.650 53 V HN 0.468 nan 8.190 nan 0.000 0.450 54 E N -0.650 119.639 120.200 0.147 0.000 2.077 54 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 54 E C 1.821 178.509 176.600 0.146 0.000 0.989 54 E CA 1.289 57.762 56.400 0.122 0.000 0.800 54 E CB -0.423 29.338 29.700 0.101 0.000 0.746 54 E HN 0.610 nan 8.360 nan 0.000 0.452 55 F N 0.711 120.672 119.950 0.018 0.000 2.102 55 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 55 F C 2.052 177.863 175.800 0.018 0.000 1.105 55 F CA 1.538 59.535 58.000 -0.005 0.000 1.239 55 F CB -0.606 38.362 39.000 -0.053 0.000 0.991 55 F HN 0.038 nan 8.300 nan 0.000 0.474 56 A N 0.478 123.525 122.820 0.379 0.000 1.948 56 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 56 A C 2.234 179.905 177.584 0.145 0.000 1.177 56 A CA 2.073 54.282 52.037 0.286 0.000 0.636 56 A CB -0.813 18.345 19.000 0.263 0.000 0.815 56 A HN 0.510 nan 8.150 nan 0.000 0.449 57 K N -0.221 120.236 120.400 0.095 0.000 2.113 57 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 57 K C 1.478 178.074 176.600 -0.006 0.000 1.047 57 K CA 1.756 58.072 56.287 0.049 0.000 0.928 57 K CB -0.169 32.352 32.500 0.036 0.000 0.716 57 K HN 0.481 nan 8.250 nan 0.000 0.446 58 K N 0.879 121.229 120.400 -0.083 0.000 2.458 58 K HA -0.008 4.312 4.320 -0.000 0.000 0.194 58 K C 0.728 177.236 176.600 -0.154 0.000 1.024 58 K CA 0.400 56.604 56.287 -0.140 0.000 1.108 58 K CB 0.298 32.666 32.500 -0.220 0.000 0.846 58 K HN 0.258 nan 8.250 nan 0.000 0.518 59 T N -2.475 112.028 114.554 -0.085 0.000 2.897 59 T HA 0.249 4.599 4.350 -0.000 0.000 0.278 59 T C 1.123 175.805 174.700 -0.029 0.000 0.981 59 T CA -0.891 61.191 62.100 -0.030 0.000 0.973 59 T CB 1.207 70.170 68.868 0.158 0.000 1.092 59 T HN 0.057 nan 8.240 nan 0.000 0.543 60 I N -0.444 120.037 120.570 -0.148 0.000 2.916 60 I HA 0.032 4.202 4.170 -0.000 0.000 0.267 60 I C 0.811 176.749 176.117 -0.298 0.000 1.263 60 I CA 1.037 62.165 61.300 -0.286 0.000 1.471 60 I CB -0.199 37.529 38.000 -0.453 0.000 1.089 60 I HN 0.657 nan 8.210 nan 0.000 0.468 61 F N 0.146 120.166 119.950 0.117 0.000 2.656 61 F HA 0.286 4.813 4.527 -0.000 0.000 0.291 61 F C 2.105 178.024 175.800 0.198 0.000 1.122 61 F CA 0.700 58.828 58.000 0.215 0.000 1.427 61 F CB -0.171 38.978 39.000 0.248 0.000 1.125 61 F HN 0.179 nan 8.300 nan 0.000 0.583 62 G N -0.012 108.953 108.800 0.275 0.000 2.609 62 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.235 62 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.235 62 G C 0.698 175.708 174.900 0.184 0.000 1.177 62 G CA 0.545 45.744 45.100 0.165 0.000 0.707 62 G HN 0.200 nan 8.290 nan 0.000 0.513 63 K N 1.259 121.823 120.400 0.273 0.000 2.258 63 K HA 0.588 4.908 4.320 -0.000 0.000 0.236 63 K C -2.577 174.230 176.600 0.344 0.000 1.008 63 K CA -1.837 54.603 56.287 0.256 0.000 0.869 63 K CB 1.988 34.594 32.500 0.176 0.000 1.171 63 K HN 0.202 nan 8.250 nan 0.000 0.447 64 P HA 0.363 nan 4.420 nan 0.000 0.281 64 P C -0.371 177.043 177.300 0.190 0.000 1.249 64 P CA -0.412 62.821 63.100 0.222 0.000 0.810 64 P CB 0.667 32.505 31.700 0.231 0.000 1.008 65 I N -2.247 118.338 120.570 0.025 0.000 3.042 65 I HA 0.804 4.974 4.170 -0.000 0.000 0.310 65 I C -0.438 175.657 176.117 -0.037 0.000 1.117 65 I CA -1.741 59.464 61.300 -0.159 0.000 1.003 65 I CB 2.088 39.738 38.000 -0.584 0.000 1.228 65 I HN 0.239 nan 8.210 nan 0.000 0.443 66 A N 2.567 125.276 122.820 -0.186 0.000 2.425 66 A HA 0.397 4.717 4.320 -0.000 0.000 0.242 66 A C -0.149 177.167 177.584 -0.446 0.000 1.077 66 A CA -0.159 51.717 52.037 -0.269 0.000 0.781 66 A CB 0.076 18.923 19.000 -0.255 0.000 1.020 66 A HN 0.760 nan 8.150 nan 0.000 0.494 67 Q N 0.490 119.842 119.800 -0.746 0.000 2.352 67 Q HA 0.449 4.788 4.340 -0.000 0.000 0.260 67 Q C 0.943 176.554 176.000 -0.649 0.000 0.976 67 Q CA 0.744 56.006 55.803 -0.901 0.000 0.881 67 Q CB 0.692 28.878 28.738 -0.919 0.000 1.235 67 Q HN 0.924 nan 8.270 nan 0.000 0.419 71 V N 1.208 120.917 119.914 -0.343 0.000 2.407 71 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 71 V C 2.372 178.406 176.094 -0.099 0.000 1.055 71 V CA 2.135 64.331 62.300 -0.173 0.000 1.049 71 V CB -0.775 30.983 31.823 -0.109 0.000 0.662 71 V HN 0.484 nan 8.190 nan 0.000 0.455 72 L N 0.148 121.333 121.223 -0.062 0.000 2.017 72 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 72 L C 2.528 179.362 176.870 -0.060 0.000 1.073 72 L CA 2.130 56.958 54.840 -0.020 0.000 0.745 72 L CB -0.802 41.288 42.059 0.051 0.000 0.894 72 L HN 0.267 nan 8.230 nan 0.000 0.432 73 S N -0.263 115.389 115.700 -0.080 0.000 2.356 73 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 73 S C 1.997 176.558 174.600 -0.065 0.000 1.032 73 S CA 1.791 59.962 58.200 -0.050 0.000 1.005 73 S CB -0.435 62.758 63.200 -0.011 0.000 0.867 73 S HN 0.472 nan 8.310 nan 0.000 0.449 74 I N 1.569 122.086 120.570 -0.089 0.000 2.286 74 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 74 I C 2.668 178.745 176.117 -0.066 0.000 1.115 74 I CA 1.011 62.268 61.300 -0.071 0.000 1.392 74 I CB -0.567 37.385 38.000 -0.080 0.000 1.065 74 I HN 0.266 nan 8.210 nan 0.000 0.418 75 A N 1.335 124.113 122.820 -0.070 0.000 1.845 75 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 75 A C 2.280 179.808 177.584 -0.093 0.000 1.195 75 A CA 1.466 53.465 52.037 -0.063 0.000 0.616 75 A CB -1.028 17.943 19.000 -0.049 0.000 0.832 75 A HN 0.359 nan 8.150 nan 0.000 0.443 76 L N -0.143 120.997 121.223 -0.139 0.000 2.081 76 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 76 L C 1.993 178.756 176.870 -0.178 0.000 1.080 76 L CA 0.458 55.157 54.840 -0.234 0.000 0.754 76 L CB -1.169 40.718 42.059 -0.286 0.000 0.893 76 L HN 0.518 nan 8.230 nan 0.000 0.433 80 D N 0.431 120.770 120.400 -0.100 0.000 2.178 80 D HA -0.199 4.441 4.640 -0.000 0.000 0.202 80 D C 1.887 178.155 176.300 -0.053 0.000 0.974 80 D CA 1.948 55.889 54.000 -0.099 0.000 0.841 80 D CB 0.175 40.893 40.800 -0.136 0.000 0.953 80 D HN 0.535 nan 8.370 nan 0.000 0.478 81 Q N -0.479 119.294 119.800 -0.046 0.000 2.135 81 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 81 Q C 1.976 177.964 176.000 -0.021 0.000 0.981 81 Q CA 1.163 56.947 55.803 -0.031 0.000 0.856 81 Q CB 0.140 28.861 28.738 -0.028 0.000 0.902 81 Q HN 0.221 nan 8.270 nan 0.000 0.425 82 V N 0.440 120.345 119.914 -0.014 0.000 2.379 82 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 82 V C 2.130 178.234 176.094 0.017 0.000 1.044 82 V CA 1.473 63.771 62.300 -0.004 0.000 1.036 82 V CB -0.377 31.451 31.823 0.009 0.000 0.664 82 V HN 0.386 nan 8.190 nan 0.000 0.453 83 I N -0.680 119.921 120.570 0.051 0.000 2.179 83 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 83 I C 2.364 178.543 176.117 0.104 0.000 1.088 83 I CA 1.150 62.538 61.300 0.147 0.000 1.357 83 I CB -0.369 37.687 38.000 0.093 0.000 1.051 83 I HN 0.259 nan 8.210 nan 0.000 0.409 84 L N 0.786 122.027 121.223 0.031 0.000 2.129 84 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 84 L C 2.443 179.307 176.870 -0.010 0.000 1.087 84 L CA 2.041 56.887 54.840 0.010 0.000 0.757 84 L CB -0.897 41.156 42.059 -0.011 0.000 0.896 84 L HN 0.338 nan 8.230 nan 0.000 0.434 85 S N -3.183 112.498 115.700 -0.032 0.000 2.577 85 S HA 0.148 4.618 4.470 -0.000 0.000 0.219 85 S C 1.087 175.616 174.600 -0.118 0.000 0.962 85 S CA 0.089 58.254 58.200 -0.058 0.000 0.921 85 S CB -0.118 63.053 63.200 -0.049 0.000 0.789 85 S HN 0.428 nan 8.310 nan 0.000 0.497 86 N N -0.611 117.977 118.700 -0.186 0.000 2.129 86 N HA 0.326 5.066 4.740 -0.000 0.000 0.222 86 N C -1.156 173.945 175.510 -0.682 0.000 1.303 86 N CA 0.014 52.793 53.050 -0.451 0.000 0.897 86 N CB 0.763 38.877 38.487 -0.622 0.000 1.093 86 N HN 0.328 nan 8.380 nan 0.000 0.501 87 Y N -0.357 119.928 120.300 -0.025 0.000 2.615 87 Y HA 0.326 4.876 4.550 -0.000 0.000 0.341 87 Y C -0.895 174.980 175.900 -0.042 0.000 1.089 87 Y CA -1.619 56.461 58.100 -0.034 0.000 1.049 87 Y CB 1.018 39.454 38.460 -0.041 0.000 1.296 87 Y HN -0.211 nan 8.280 nan 0.000 0.470 88 D N 1.284 121.767 120.400 0.138 0.000 2.365 88 D HA 0.166 4.806 4.640 -0.000 0.000 0.237 88 D C 0.535 176.840 176.300 0.009 0.000 1.190 88 D CA -0.114 53.912 54.000 0.044 0.000 0.867 88 D CB 1.297 42.108 40.800 0.019 0.000 1.050 88 D HN 0.452 nan 8.370 nan 0.000 0.491 89 V N 2.176 122.095 119.914 0.009 0.000 3.602 89 V HA 0.006 4.126 4.120 -0.000 0.000 0.289 89 V C 1.530 177.602 176.094 -0.038 0.000 1.265 89 V CA 0.717 63.005 62.300 -0.020 0.000 1.202 89 V CB -1.107 30.711 31.823 -0.008 0.000 1.012 89 V HN 0.470 nan 8.190 nan 0.000 0.431 90 S N 1.274 116.949 115.700 -0.041 0.000 2.474 90 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 90 S C 1.890 176.463 174.600 -0.044 0.000 0.997 90 S CA 1.314 59.497 58.200 -0.029 0.000 0.949 90 S CB -0.695 62.498 63.200 -0.013 0.000 0.766 90 S HN 0.972 nan 8.310 nan 0.000 0.517 91 S N 0.603 116.237 115.700 -0.109 0.000 2.527 91 S HA 0.182 4.652 4.470 -0.000 0.000 0.222 91 S C 0.521 175.087 174.600 -0.056 0.000 0.985 91 S CA -0.201 57.926 58.200 -0.122 0.000 0.921 91 S CB -0.488 62.507 63.200 -0.341 0.000 0.772 91 S HN 0.303 nan 8.310 nan 0.000 0.529 92 V N 3.347 123.232 119.914 -0.048 0.000 2.352 92 V HA 0.247 4.367 4.120 -0.000 0.000 0.253 92 V C 1.189 177.284 176.094 0.001 0.000 1.083 92 V CA -0.175 62.113 62.300 -0.020 0.000 0.993 92 V CB -0.371 31.433 31.823 -0.032 0.000 1.111 92 V HN 0.439 nan 8.190 nan 0.000 0.490 93 I N 3.155 123.734 120.570 0.015 0.000 2.193 93 I HA 0.119 4.289 4.170 -0.000 0.000 0.240 93 I C 1.199 177.346 176.117 0.049 0.000 1.084 93 I CA 1.455 62.772 61.300 0.029 0.000 1.365 93 I CB 0.069 38.084 38.000 0.025 0.000 1.064 93 I HN 0.689 nan 8.210 nan 0.000 0.410 94 A N -0.451 122.415 122.820 0.077 0.000 2.610 94 A HA 0.434 4.754 4.320 -0.000 0.000 0.291 94 A C -1.347 176.378 177.584 0.234 0.000 1.086 94 A CA -0.497 51.618 52.037 0.130 0.000 0.677 94 A CB 0.667 19.736 19.000 0.115 0.000 1.278 94 A HN 0.131 nan 8.150 nan 0.000 0.414 95 F N 2.330 122.317 119.950 0.063 0.000 2.404 95 F HA 0.352 4.879 4.527 -0.000 0.000 0.359 95 F C 0.517 176.381 175.800 0.106 0.000 1.134 95 F CA -0.551 57.503 58.000 0.090 0.000 1.160 95 F CB 0.330 39.352 39.000 0.036 0.000 1.186 95 F HN 0.729 nan 8.300 nan 0.000 0.526 96 F N 4.328 124.481 119.950 0.338 0.000 2.060 96 F HA 0.201 4.728 4.527 -0.000 0.000 0.295 96 F C 1.341 177.138 175.800 -0.004 0.000 1.120 96 F CA 1.769 59.826 58.000 0.096 0.000 1.205 96 F CB -0.310 38.723 39.000 0.054 0.000 0.986 96 F HN 0.433 nan 8.300 nan 0.000 0.470 97 G N -1.160 107.749 108.800 0.182 0.000 2.441 97 G HA2 0.450 4.410 3.960 -0.000 0.000 0.294 97 G HA3 0.450 4.410 3.960 -0.000 0.000 0.294 97 G C -1.897 173.049 174.900 0.077 0.000 1.393 97 G CA -0.753 44.311 45.100 -0.060 0.000 0.796 97 G HN -0.009 nan 8.290 nan 0.000 0.494 98 I N 1.014 121.583 120.570 -0.001 0.000 2.448 98 I HA 0.317 4.487 4.170 -0.000 0.000 0.281 98 I C 0.997 177.154 176.117 0.066 0.000 1.027 98 I CA -0.568 60.794 61.300 0.104 0.000 1.111 98 I CB 2.152 40.173 38.000 0.034 0.000 1.236 98 I HN 0.663 nan 8.210 nan 0.000 0.452 99 K N 3.294 123.754 120.400 0.100 0.000 2.228 99 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 99 K C 0.261 176.880 176.600 0.032 0.000 1.051 99 K CA 1.070 57.394 56.287 0.062 0.000 0.960 99 K CB 0.427 32.970 32.500 0.071 0.000 0.743 99 K HN 0.666 nan 8.250 nan 0.000 0.458 100 D N -0.569 119.849 120.400 0.030 0.000 2.886 100 D HA 0.159 4.799 4.640 -0.000 0.000 0.216 100 D C -1.761 174.508 176.300 -0.051 0.000 1.256 100 D CA -0.506 53.486 54.000 -0.013 0.000 0.844 100 D CB 2.179 42.973 40.800 -0.010 0.000 1.669 100 D HN -0.176 nan 8.370 nan 0.000 0.513 101 V N 3.755 123.587 119.914 -0.136 0.000 2.612 101 V HA 0.526 4.646 4.120 -0.000 0.000 0.301 101 V C -0.349 175.484 176.094 -0.434 0.000 1.059 101 V CA -0.712 61.414 62.300 -0.290 0.000 0.886 101 V CB 2.011 33.620 31.823 -0.357 0.000 1.007 101 V HN 0.451 nan 8.190 nan 0.000 0.426 102 R N 3.764 124.008 120.500 -0.427 0.000 2.439 102 R HA 0.563 4.903 4.340 -0.000 0.000 0.310 102 R C -1.417 174.639 176.300 -0.407 0.000 0.955 102 R CA -0.444 55.445 56.100 -0.352 0.000 0.853 102 R CB 1.986 32.202 30.300 -0.141 0.000 1.171 102 R HN 0.603 nan 8.270 nan 0.000 0.449 103 F N 4.499 124.447 119.950 -0.003 0.000 2.377 103 F HA 0.171 4.698 4.527 -0.000 0.000 0.360 103 F C 1.404 177.208 175.800 0.007 0.000 1.147 103 F CA -0.420 57.573 58.000 -0.013 0.000 1.170 103 F CB 0.568 39.553 39.000 -0.026 0.000 1.339 103 F HN 0.384 nan 8.300 nan 0.000 0.552 104 L N 1.358 122.658 121.223 0.128 0.000 2.084 104 L HA 0.144 4.484 4.340 -0.000 0.000 0.202 104 L C 1.067 178.003 176.870 0.110 0.000 1.074 104 L CA 0.745 55.643 54.840 0.096 0.000 0.757 104 L CB -0.111 41.981 42.059 0.055 0.000 0.918 104 L HN 0.392 nan 8.230 nan 0.000 0.444 105 R N -0.069 120.489 120.500 0.096 0.000 2.807 105 R HA 0.423 4.763 4.340 -0.000 0.000 0.276 105 R C -2.644 173.670 176.300 0.023 0.000 0.979 105 R CA -1.953 54.200 56.100 0.088 0.000 0.928 105 R CB 1.835 32.182 30.300 0.078 0.000 1.191 105 R HN -0.198 nan 8.270 nan 0.000 0.471 106 P HA 0.155 nan 4.420 nan 0.000 0.277 106 P C -1.039 176.014 177.300 -0.411 0.000 1.240 106 P CA -0.331 62.580 63.100 -0.315 0.000 0.798 106 P CB 1.292 32.691 31.700 -0.502 0.000 0.979 107 V N 3.547 123.192 119.914 -0.448 0.000 2.347 107 V HA 0.270 4.390 4.120 -0.000 0.000 0.280 107 V C 0.181 176.029 176.094 -0.410 0.000 1.021 107 V CA -0.324 61.792 62.300 -0.307 0.000 0.847 107 V CB 0.153 31.870 31.823 -0.176 0.000 0.990 107 V HN 0.369 nan 8.190 nan 0.000 0.444 108 F N 3.423 123.367 119.950 -0.010 0.000 2.380 108 F HA 0.464 4.991 4.527 -0.000 0.000 0.321 108 F C 1.552 177.357 175.800 0.009 0.000 1.103 108 F CA -0.684 57.318 58.000 0.004 0.000 1.067 108 F CB 0.750 39.767 39.000 0.028 0.000 1.265 108 F HN 0.324 nan 8.300 nan 0.000 0.517 109 I N 1.133 121.847 120.570 0.241 0.000 2.479 109 I HA -0.251 3.919 4.170 -0.000 0.000 0.258 109 I C 1.912 178.092 176.117 0.105 0.000 1.165 109 I CA 1.730 63.115 61.300 0.142 0.000 1.422 109 I CB -0.555 37.531 38.000 0.143 0.000 1.087 109 I HN 0.763 nan 8.210 nan 0.000 0.441 110 G N -0.891 107.982 108.800 0.122 0.000 3.324 110 G HA2 0.052 4.012 3.960 -0.000 0.000 0.251 110 G HA3 0.052 4.012 3.960 -0.000 0.000 0.251 110 G C -0.031 174.913 174.900 0.074 0.000 1.072 110 G CA -0.283 44.864 45.100 0.078 0.000 0.787 110 G HN 0.134 nan 8.290 nan 0.000 0.537 111 D N 1.027 121.484 120.400 0.095 0.000 2.362 111 D HA 0.351 4.991 4.640 -0.000 0.000 0.242 111 D C -0.049 176.276 176.300 0.041 0.000 1.132 111 D CA 0.706 54.753 54.000 0.078 0.000 0.907 111 D CB 1.304 42.159 40.800 0.093 0.000 1.195 111 D HN -0.141 nan 8.370 nan 0.000 0.429 112 T N 1.857 116.431 114.554 0.034 0.000 2.788 112 T HA 0.462 4.812 4.350 -0.000 0.000 0.296 112 T C 0.388 175.096 174.700 0.015 0.000 1.009 112 T CA -0.657 61.455 62.100 0.020 0.000 0.949 112 T CB 0.063 68.942 68.868 0.019 0.000 0.946 112 T HN 0.244 nan 8.240 nan 0.000 0.453 113 I N 0.608 121.180 120.570 0.003 0.000 2.488 113 I HA 0.936 5.106 4.170 -0.000 0.000 0.299 113 I C -0.279 175.837 176.117 -0.001 0.000 0.984 113 I CA -1.161 60.139 61.300 -0.001 0.000 1.250 113 I CB 1.376 39.367 38.000 -0.015 0.000 1.389 113 I HN 0.566 nan 8.210 nan 0.000 0.488 114 A N 4.308 127.129 122.820 0.003 0.000 2.398 114 A HA 0.886 5.206 4.320 -0.000 0.000 0.301 114 A C -0.622 176.965 177.584 0.006 0.000 1.041 114 A CA -0.510 51.530 52.037 0.004 0.000 0.711 114 A CB 1.446 20.451 19.000 0.008 0.000 1.240 114 A HN 1.139 nan 8.150 nan 0.000 0.420 115 A N 1.391 124.213 122.820 0.004 0.000 2.356 115 A HA 0.934 5.254 4.320 -0.000 0.000 0.323 115 A C 0.075 177.672 177.584 0.021 0.000 1.119 115 A CA 0.040 52.083 52.037 0.011 0.000 0.790 115 A CB 1.171 20.170 19.000 -0.001 0.000 1.273 115 A HN 2.150 nan 8.150 nan 0.000 0.452 116 S N -0.176 115.547 115.700 0.038 0.000 2.549 116 S HA 0.851 5.321 4.470 -0.000 0.000 0.280 116 S C -0.618 174.032 174.600 0.083 0.000 1.109 116 S CA -0.094 58.136 58.200 0.050 0.000 0.905 116 S CB 1.688 64.913 63.200 0.043 0.000 1.081 116 S HN 2.105 nan 8.310 nan 0.000 0.477 117 A N 1.246 124.127 122.820 0.103 0.000 2.371 117 A HA 0.840 5.160 4.320 -0.000 0.000 0.311 117 A C -0.650 177.026 177.584 0.153 0.000 1.068 117 A CA -0.618 51.515 52.037 0.160 0.000 0.744 117 A CB 1.488 20.606 19.000 0.196 0.000 1.239 117 A HN 0.929 nan 8.150 nan 0.000 0.435 118 E N 1.925 122.208 120.200 0.138 0.000 2.272 118 E HA 0.521 4.871 4.350 -0.000 0.000 0.269 118 E C -1.424 175.174 176.600 -0.003 0.000 0.877 118 E CA -0.639 55.806 56.400 0.073 0.000 0.755 118 E CB 1.948 31.665 29.700 0.027 0.000 1.192 118 E HN 0.433 nan 8.360 nan 0.000 0.422 119 V N 5.057 124.913 119.914 -0.096 0.000 2.479 119 V HA 0.023 4.143 4.120 -0.000 0.000 0.281 119 V C 1.112 177.069 176.094 -0.228 0.000 1.031 119 V CA 0.274 62.372 62.300 -0.337 0.000 1.038 119 V CB 0.785 32.398 31.823 -0.349 0.000 0.981 119 V HN 0.674 nan 8.190 nan 0.000 0.478 120 V N 1.347 121.113 119.914 -0.247 0.000 3.604 120 V HA 0.501 4.621 4.120 -0.000 0.000 0.277 120 V C 0.306 176.314 176.094 -0.145 0.000 1.399 120 V CA 0.361 62.570 62.300 -0.153 0.000 1.034 120 V CB 0.190 31.950 31.823 -0.106 0.000 0.824 120 V HN 0.837 nan 8.190 nan 0.000 0.439 121 E N 0.434 120.521 120.200 -0.190 0.000 2.390 121 E HA 0.565 4.915 4.350 -0.000 0.000 0.280 121 E C -1.772 174.748 176.600 -0.133 0.000 0.992 121 E CA -0.781 55.540 56.400 -0.132 0.000 0.790 121 E CB 2.286 31.932 29.700 -0.090 0.000 1.248 121 E HN 0.367 nan 8.360 nan 0.000 0.447 122 K N 2.268 122.632 120.400 -0.060 0.000 2.513 122 K HA 0.338 4.658 4.320 -0.000 0.000 0.251 122 K C -1.326 175.362 176.600 0.147 0.000 0.939 122 K CA -0.746 55.571 56.287 0.050 0.000 0.793 122 K CB 2.458 34.893 32.500 -0.109 0.000 1.241 122 K HN 0.413 nan 8.250 nan 0.000 0.431 123 Q N 1.848 121.796 119.800 0.246 0.000 2.331 123 Q HA 0.184 4.524 4.340 -0.000 0.000 0.272 123 Q C -1.674 174.385 176.000 0.100 0.000 1.062 123 Q CA -0.767 55.118 55.803 0.136 0.000 0.806 123 Q CB 2.321 31.077 28.738 0.029 0.000 1.312 123 Q HN 0.609 nan 8.270 nan 0.000 0.431 124 D N 1.033 121.481 120.400 0.080 0.000 2.362 124 D HA 0.114 4.754 4.640 -0.000 0.000 0.242 124 D C -0.470 175.812 176.300 -0.029 0.000 1.132 124 D CA 0.290 54.273 54.000 -0.028 0.000 0.907 124 D CB 0.657 41.477 40.800 0.033 0.000 1.195 124 D HN 0.434 nan 8.370 nan 0.000 0.429 125 F N 1.156 120.949 119.950 -0.262 0.000 2.495 125 F HA 0.220 4.747 4.527 -0.000 0.000 0.272 125 F C -0.060 175.668 175.800 -0.119 0.000 0.919 125 F CA 0.355 58.235 58.000 -0.199 0.000 1.178 125 F CB 0.379 39.221 39.000 -0.263 0.000 1.030 125 F HN 0.539 nan 8.300 nan 0.000 0.777 126 D N -0.782 119.579 120.400 -0.065 0.000 2.825 126 D HA 0.065 4.705 4.640 -0.000 0.000 0.327 126 D C 0.268 176.548 176.300 -0.034 0.000 1.277 126 D CA -0.043 53.892 54.000 -0.108 0.000 0.950 126 D CB 0.222 40.975 40.800 -0.079 0.000 1.438 126 D HN 0.105 nan 8.370 nan 0.000 0.526 127 E N 0.336 120.522 120.200 -0.024 0.000 2.418 127 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 127 E C 0.730 177.338 176.600 0.014 0.000 1.026 127 E CA 0.959 57.356 56.400 -0.005 0.000 0.862 127 E CB -0.126 29.570 29.700 -0.007 0.000 0.799 127 E HN 0.468 nan 8.360 nan 0.000 0.518 128 K N 0.420 120.837 120.400 0.028 0.000 2.374 128 K HA 0.152 4.472 4.320 -0.000 0.000 0.202 128 K C 0.163 176.788 176.600 0.042 0.000 1.040 128 K CA 0.420 56.734 56.287 0.044 0.000 1.085 128 K CB 0.820 33.353 32.500 0.056 0.000 0.873 128 K HN 0.213 nan 8.250 nan 0.000 0.539 129 S N -1.046 114.656 115.700 0.004 0.000 2.615 129 S HA 0.670 5.140 4.470 -0.000 0.000 0.268 129 S C -0.644 173.758 174.600 -0.331 0.000 1.146 129 S CA -0.874 57.263 58.200 -0.105 0.000 0.818 129 S CB 1.839 65.010 63.200 -0.048 0.000 1.111 129 S HN 0.092 nan 8.310 nan 0.000 0.465 130 G N -0.182 108.133 108.800 -0.809 0.000 2.672 130 G HA2 0.721 4.681 3.960 -0.000 0.000 0.292 130 G HA3 0.721 4.681 3.960 -0.000 0.000 0.292 130 G C -0.744 173.640 174.900 -0.860 0.000 1.375 130 G CA -0.347 43.949 45.100 -1.341 0.000 0.890 130 G HN 1.789 nan 8.290 nan 0.000 0.476 131 V N -1.053 118.551 119.914 -0.518 0.000 2.472 131 V HA 0.810 4.930 4.120 -0.000 0.000 0.290 131 V C -0.293 175.797 176.094 -0.008 0.000 1.037 131 V CA -0.900 61.201 62.300 -0.332 0.000 0.908 131 V CB 1.208 32.684 31.823 -0.578 0.000 0.985 131 V HN 0.518 nan 8.190 nan 0.000 0.454 132 V N 3.850 123.778 119.914 0.024 0.000 2.513 132 V HA 0.541 4.661 4.120 -0.000 0.000 0.299 132 V C 0.436 176.423 176.094 -0.177 0.000 1.035 132 V CA -0.104 62.160 62.300 -0.060 0.000 0.889 132 V CB 1.910 33.674 31.823 -0.098 0.000 0.988 132 V HN 1.079 nan 8.190 nan 0.000 0.440 133 T N 4.518 118.890 114.554 -0.304 0.000 2.797 133 T HA 0.662 5.012 4.350 -0.000 0.000 0.279 133 T C -1.078 173.330 174.700 -0.488 0.000 0.991 133 T CA -0.159 61.789 62.100 -0.254 0.000 0.979 133 T CB 0.692 69.482 68.868 -0.131 0.000 0.943 133 T HN 0.428 nan 8.240 nan 0.000 0.444 134 Y N 1.295 121.324 120.300 -0.453 0.000 2.468 134 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 134 Y C 0.428 176.111 175.900 -0.361 0.000 1.021 134 Y CA -1.211 56.588 58.100 -0.502 0.000 1.079 134 Y CB 1.484 39.410 38.460 -0.889 0.000 1.226 134 Y HN 0.389 nan 8.280 nan 0.000 0.460 135 K N 2.881 123.270 120.400 -0.018 0.000 2.240 135 K HA 0.502 4.822 4.320 -0.000 0.000 0.271 135 K C -1.661 175.007 176.600 0.113 0.000 1.018 135 K CA -0.739 55.568 56.287 0.033 0.000 0.874 135 K CB 0.780 33.287 32.500 0.012 0.000 1.098 135 K HN 0.637 nan 8.250 nan 0.000 0.458 136 L N 3.580 124.908 121.223 0.175 0.000 2.309 136 L HA 0.401 4.741 4.340 -0.000 0.000 0.282 136 L C -1.053 175.875 176.870 0.096 0.000 1.036 136 L CA 0.244 55.201 54.840 0.195 0.000 0.806 136 L CB 1.410 43.633 42.059 0.274 0.000 1.220 136 L HN 0.692 nan 8.230 nan 0.000 0.429 137 E N 3.448 123.692 120.200 0.072 0.000 2.246 137 E HA 0.552 4.902 4.350 -0.000 0.000 0.266 137 E C -1.646 174.974 176.600 0.032 0.000 0.880 137 E CA -0.696 55.729 56.400 0.042 0.000 0.762 137 E CB 2.361 32.083 29.700 0.037 0.000 1.180 137 E HN 0.421 nan 8.360 nan 0.000 0.416 138 V N 3.634 123.561 119.914 0.022 0.000 2.444 138 V HA 0.425 4.545 4.120 -0.000 0.000 0.294 138 V C -0.353 175.752 176.094 0.017 0.000 1.022 138 V CA -0.777 61.533 62.300 0.015 0.000 0.850 138 V CB 1.542 33.370 31.823 0.009 0.000 0.992 138 V HN 0.554 nan 8.190 nan 0.000 0.426 139 K N 3.058 123.469 120.400 0.017 0.000 2.328 139 K HA 0.561 4.881 4.320 -0.000 0.000 0.246 139 K C -0.503 176.109 176.600 0.021 0.000 0.955 139 K CA -0.858 55.442 56.287 0.021 0.000 0.817 139 K CB 2.108 34.622 32.500 0.022 0.000 1.208 139 K HN 0.834 nan 8.250 nan 0.000 0.432 140 N N 0.223 118.940 118.700 0.028 0.000 2.476 140 N HA -0.059 4.681 4.740 -0.000 0.000 0.287 140 N C 0.886 176.416 175.510 0.033 0.000 1.262 140 N CA -0.438 52.631 53.050 0.032 0.000 0.980 140 N CB 0.248 38.763 38.487 0.048 0.000 1.163 140 N HN 0.516 nan 8.380 nan 0.000 0.592 141 Q N -0.040 119.782 119.800 0.036 0.000 2.234 141 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 141 Q C 0.235 176.254 176.000 0.031 0.000 0.980 141 Q CA 1.564 57.386 55.803 0.031 0.000 0.869 141 Q CB -0.485 28.272 28.738 0.033 0.000 0.912 141 Q HN 0.875 nan 8.270 nan 0.000 0.436 142 R N -0.518 120.005 120.500 0.038 0.000 2.702 142 R HA 0.468 4.808 4.340 -0.000 0.000 0.314 142 R C 0.830 177.150 176.300 0.033 0.000 1.152 142 R CA 0.226 56.346 56.100 0.035 0.000 1.097 142 R CB -0.093 30.231 30.300 0.039 0.000 1.343 142 R HN 0.228 nan 8.270 nan 0.000 0.575 143 G N 0.781 109.599 108.800 0.030 0.000 2.257 143 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.267 143 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.267 143 G C -0.102 174.816 174.900 0.031 0.000 0.984 143 G CA 0.496 45.613 45.100 0.027 0.000 0.626 143 G HN 0.573 nan 8.290 nan 0.000 0.540 144 E N -0.131 120.092 120.200 0.038 0.000 2.413 144 E HA 0.373 4.723 4.350 -0.000 0.000 0.263 144 E C 0.094 176.717 176.600 0.037 0.000 1.015 144 E CA -0.521 55.904 56.400 0.041 0.000 0.916 144 E CB 1.009 30.741 29.700 0.055 0.000 0.947 144 E HN 0.205 nan 8.360 nan 0.000 0.440 145 L N 4.581 125.825 121.223 0.035 0.000 2.283 145 L HA 0.014 4.354 4.340 -0.000 0.000 0.287 145 L C 0.612 177.504 176.870 0.036 0.000 1.073 145 L CA 0.215 55.073 54.840 0.031 0.000 0.822 145 L CB 1.090 43.165 42.059 0.026 0.000 1.186 145 L HN 0.567 nan 8.230 nan 0.000 0.436 146 V N 3.501 123.435 119.914 0.034 0.000 2.992 146 V HA 0.309 4.429 4.120 -0.000 0.000 0.250 146 V C 0.380 176.505 176.094 0.051 0.000 1.090 146 V CA 0.413 62.737 62.300 0.040 0.000 1.101 146 V CB -0.104 31.732 31.823 0.022 0.000 0.743 146 V HN 0.577 nan 8.190 nan 0.000 0.468 147 L N -0.622 120.619 121.223 0.031 0.000 2.506 147 L HA 0.774 5.114 4.340 -0.000 0.000 0.257 147 L C -1.015 175.842 176.870 -0.022 0.000 0.964 147 L CA 0.008 54.853 54.840 0.007 0.000 0.836 147 L CB 2.327 44.409 42.059 0.038 0.000 1.384 147 L HN 0.118 nan 8.230 nan 0.000 0.410 148 T N 2.504 117.016 114.554 -0.070 0.000 2.909 148 T HA 0.929 5.279 4.350 -0.000 0.000 0.299 148 T C -1.414 173.246 174.700 -0.066 0.000 1.073 148 T CA 0.191 62.266 62.100 -0.041 0.000 0.999 148 T CB 1.677 70.528 68.868 -0.028 0.000 1.098 148 T HN 1.037 nan 8.240 nan 0.000 0.477 149 A N 2.736 125.559 122.820 0.005 0.000 2.601 149 A HA 0.801 5.121 4.320 -0.000 0.000 0.291 149 A C -2.342 175.315 177.584 0.121 0.000 1.075 149 A CA -0.605 51.454 52.037 0.036 0.000 0.671 149 A CB 1.478 20.504 19.000 0.042 0.000 1.277 149 A HN 0.698 nan 8.150 nan 0.000 0.417 150 L N 1.746 123.049 121.223 0.132 0.000 2.376 150 L HA 0.742 5.082 4.340 -0.000 0.000 0.275 150 L C -0.991 176.028 176.870 0.249 0.000 0.987 150 L CA -0.302 54.619 54.840 0.134 0.000 0.828 150 L CB 1.159 43.257 42.059 0.064 0.000 1.249 150 L HN 0.778 nan 8.230 nan 0.000 0.409 151 Y N 1.425 121.832 120.300 0.179 0.000 2.581 151 Y HA 0.917 5.467 4.550 -0.000 0.000 0.345 151 Y C -0.635 175.464 175.900 0.330 0.000 1.036 151 Y CA -1.146 57.117 58.100 0.272 0.000 1.042 151 Y CB 1.876 40.541 38.460 0.341 0.000 1.289 151 Y HN 0.517 nan 8.280 nan 0.000 0.471 152 S N 1.140 117.137 115.700 0.494 0.000 2.549 152 S HA 0.959 5.429 4.470 -0.000 0.000 0.280 152 S C -1.154 173.734 174.600 0.480 0.000 1.109 152 S CA -0.453 57.959 58.200 0.353 0.000 0.905 152 S CB 1.642 64.965 63.200 0.206 0.000 1.081 152 S HN 1.454 nan 8.310 nan 0.000 0.477 153 A N 1.835 124.855 122.820 0.334 0.000 2.374 153 A HA 0.794 5.114 4.320 -0.000 0.000 0.317 153 A C -0.977 176.663 177.584 0.093 0.000 1.094 153 A CA -0.874 51.323 52.037 0.266 0.000 0.765 153 A CB 1.309 20.422 19.000 0.189 0.000 1.268 153 A HN 1.079 nan 8.150 nan 0.000 0.438 154 L N 3.698 124.954 121.223 0.056 0.000 2.255 154 L HA 0.659 4.999 4.340 -0.000 0.000 0.289 154 L C -0.614 176.225 176.870 -0.051 0.000 1.046 154 L CA -0.608 54.156 54.840 -0.127 0.000 0.816 154 L CB 0.191 42.164 42.059 -0.143 0.000 1.197 154 L HN 0.691 nan 8.230 nan 0.000 0.427 155 I N 1.649 122.188 120.570 -0.052 0.000 2.530 155 I HA 0.539 4.709 4.170 -0.000 0.000 0.297 155 I C -0.249 175.884 176.117 0.027 0.000 1.011 155 I CA -1.086 60.227 61.300 0.021 0.000 1.107 155 I CB 1.668 39.726 38.000 0.097 0.000 1.285 155 I HN 0.605 nan 8.210 nan 0.000 0.436 156 R N 4.337 124.877 120.500 0.065 0.000 2.623 156 R HA 0.193 4.533 4.340 -0.000 0.000 0.271 156 R C -0.502 175.965 176.300 0.278 0.000 1.043 156 R CA 0.276 56.459 56.100 0.138 0.000 1.083 156 R CB 0.618 31.016 30.300 0.163 0.000 0.974 156 R HN 0.666 nan 8.270 nan 0.000 0.436 157 K N 1.835 122.372 120.400 0.229 0.000 2.098 157 K HA 0.178 4.498 4.320 -0.000 0.000 0.261 157 K C -0.313 176.369 176.600 0.136 0.000 0.987 157 K CA -0.583 55.848 56.287 0.241 0.000 0.916 157 K CB 1.341 33.927 32.500 0.143 0.000 1.039 157 K HN 0.611 nan 8.250 nan 0.000 0.455 158 T N 3.881 118.394 114.554 -0.067 0.000 2.946 158 T HA 0.044 4.394 4.350 -0.000 0.000 0.311 158 T C -1.461 173.060 174.700 -0.297 0.000 1.063 158 T CA -0.917 60.858 62.100 -0.542 0.000 1.139 158 T CB 0.018 68.642 68.868 -0.406 0.000 0.994 158 T HN 0.497 nan 8.240 nan 0.000 0.547 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P CA 0.000 63.009 63.100 -0.152 0.000 0.800 159 P CB 0.000 31.629 31.700 -0.119 0.000 0.726