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 2yw7_1_I DATA FIRST_RESID 12 DATA SEQUENCE KKASDVADLL QKQLSTYNDL HLTLKHVHWN VVGPNFIGVH EMIDPQVELV DATA SEQUENCE RGYADEVAER IATLGKSPKG TPGAIIKDRT WDDYSVERDT VQAHLAALDL DATA SEQUENCE VYNGVIEDTR KSIEKLEDLD LVSQDLLIAH AGELEKFQWF VRAHL 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.603 176.600 0.005 0.000 0.988 12 K CA 0.000 56.290 56.287 0.004 0.000 0.838 12 K CB 0.000 32.502 32.500 0.004 0.000 1.064 13 K N 1.814 122.218 120.400 0.005 0.000 2.444 13 K HA 0.256 4.575 4.320 -0.000 0.000 0.193 13 K C 1.617 178.221 176.600 0.007 0.000 1.024 13 K CA 0.730 57.020 56.287 0.006 0.000 1.077 13 K CB 0.210 32.713 32.500 0.005 0.000 0.833 13 K HN 0.242 nan 8.250 nan 0.000 0.517 14 A N 0.963 123.787 122.820 0.007 0.000 1.940 14 A HA -0.309 4.011 4.320 -0.000 0.000 0.221 14 A C 2.344 179.934 177.584 0.010 0.000 1.190 14 A CA 2.454 54.496 52.037 0.008 0.000 0.647 14 A CB -0.972 18.033 19.000 0.007 0.000 0.821 14 A HN 0.314 nan 8.150 nan 0.000 0.457 15 S N -0.295 115.411 115.700 0.010 0.000 2.423 15 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 15 S C 1.375 175.983 174.600 0.013 0.000 1.014 15 S CA 1.319 59.526 58.200 0.012 0.000 0.965 15 S CB -0.427 62.779 63.200 0.010 0.000 0.785 15 S HN 0.819 nan 8.310 nan 0.000 0.495 16 D N 0.085 120.492 120.400 0.012 0.000 2.369 16 D HA 0.081 4.721 4.640 -0.000 0.000 0.211 16 D C 1.557 177.865 176.300 0.013 0.000 1.077 16 D CA 0.174 54.181 54.000 0.013 0.000 0.842 16 D CB 0.022 40.828 40.800 0.011 0.000 0.947 16 D HN 0.310 nan 8.370 nan 0.000 0.509 17 V N 1.838 121.760 119.914 0.013 0.000 2.256 17 V HA -0.117 4.003 4.120 -0.000 0.000 0.240 17 V C 2.825 178.930 176.094 0.017 0.000 1.036 17 V CA 1.962 64.270 62.300 0.013 0.000 1.008 17 V CB -0.746 31.084 31.823 0.010 0.000 0.648 17 V HN 0.316 nan 8.190 nan 0.000 0.453 18 A N -0.588 122.244 122.820 0.020 0.000 2.121 18 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 18 A C 1.984 179.586 177.584 0.029 0.000 1.154 18 A CA 1.503 53.555 52.037 0.026 0.000 0.679 18 A CB -0.611 18.404 19.000 0.026 0.000 0.795 18 A HN 0.560 nan 8.150 nan 0.000 0.458 19 D N 0.522 120.937 120.400 0.024 0.000 2.133 19 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 19 D C 1.744 178.061 176.300 0.027 0.000 0.997 19 D CA 1.286 55.300 54.000 0.025 0.000 0.840 19 D CB -0.166 40.646 40.800 0.020 0.000 0.947 19 D HN 0.498 nan 8.370 nan 0.000 0.452 20 L N -0.013 121.225 121.223 0.024 0.000 2.275 20 L HA -0.100 4.239 4.340 -0.000 0.000 0.215 20 L C 2.551 179.438 176.870 0.029 0.000 1.119 20 L CA 0.231 55.084 54.840 0.021 0.000 0.790 20 L CB -0.190 41.878 42.059 0.015 0.000 0.919 20 L HN 0.082 nan 8.230 nan 0.000 0.443 21 L N -0.833 120.415 121.223 0.043 0.000 2.095 21 L HA -0.159 4.181 4.340 -0.000 0.000 0.204 21 L C 2.662 179.577 176.870 0.074 0.000 1.080 21 L CA 0.688 55.569 54.840 0.068 0.000 0.759 21 L CB -0.405 41.697 42.059 0.072 0.000 0.914 21 L HN 0.225 nan 8.230 nan 0.000 0.439 22 Q N 0.948 120.783 119.800 0.059 0.000 2.152 22 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 22 Q C 2.071 178.105 176.000 0.056 0.000 0.985 22 Q CA 1.817 57.655 55.803 0.059 0.000 0.863 22 Q CB -0.130 28.635 28.738 0.045 0.000 0.904 22 Q HN 0.242 nan 8.270 nan 0.000 0.422 23 K N -0.654 119.772 120.400 0.044 0.000 1.985 23 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 23 K C 2.174 178.775 176.600 0.002 0.000 1.047 23 K CA 1.644 57.954 56.287 0.038 0.000 0.932 23 K CB -0.123 32.392 32.500 0.026 0.000 0.716 23 K HN 0.176 nan 8.250 nan 0.000 0.439 24 Q N 1.021 120.803 119.800 -0.029 0.000 2.096 24 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 24 Q C 1.938 177.869 176.000 -0.115 0.000 0.982 24 Q CA 1.417 57.132 55.803 -0.146 0.000 0.850 24 Q CB -0.388 28.337 28.738 -0.022 0.000 0.901 24 Q HN 0.313 nan 8.270 nan 0.000 0.422 25 L N -0.243 121.048 121.223 0.114 0.000 1.963 25 L HA -0.241 4.099 4.340 -0.000 0.000 0.220 25 L C 2.050 179.012 176.870 0.154 0.000 1.076 25 L CA 2.565 57.536 54.840 0.219 0.000 0.772 25 L CB -1.217 40.932 42.059 0.150 0.000 0.892 25 L HN 0.160 nan 8.230 nan 0.000 0.435 26 S N -0.942 114.811 115.700 0.088 0.000 2.383 26 S HA -0.192 4.277 4.470 -0.000 0.000 0.229 26 S C 1.724 176.373 174.600 0.082 0.000 1.030 26 S CA 1.595 59.843 58.200 0.080 0.000 1.002 26 S CB -0.766 62.483 63.200 0.082 0.000 0.829 26 S HN 0.708 nan 8.310 nan 0.000 0.467 27 T N 1.240 115.815 114.554 0.035 0.000 2.684 27 T HA -0.142 4.207 4.350 -0.000 0.000 0.267 27 T C 1.473 176.085 174.700 -0.147 0.000 1.036 27 T CA 1.530 63.600 62.100 -0.049 0.000 1.148 27 T CB -0.695 67.944 68.868 -0.382 0.000 0.863 27 T HN 0.511 nan 8.240 nan 0.000 0.436 28 Y N 2.222 122.485 120.300 -0.061 0.000 2.207 28 Y HA -0.180 4.370 4.550 0.001 0.000 0.287 28 Y C 2.743 178.514 175.900 -0.215 0.000 1.156 28 Y CA 0.716 58.758 58.100 -0.097 0.000 1.182 28 Y CB -0.499 37.947 38.460 -0.023 0.000 0.979 28 Y HN 0.185 nan 8.280 nan 0.000 0.521 29 N N 0.259 118.914 118.700 -0.074 0.000 2.006 29 N HA -0.246 4.494 4.740 -0.000 0.000 0.196 29 N C 1.725 176.875 175.510 -0.600 0.000 1.057 29 N CA 1.598 54.377 53.050 -0.452 0.000 0.853 29 N CB -1.050 37.378 38.487 -0.098 0.000 1.051 29 N HN 0.390 nan 8.380 nan 0.000 0.423 30 D N 1.265 121.547 120.400 -0.197 0.000 2.191 30 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 30 D C 1.930 178.157 176.300 -0.122 0.000 1.003 30 D CA 0.677 54.626 54.000 -0.084 0.000 0.867 30 D CB -0.019 40.873 40.800 0.152 0.000 0.926 30 D HN 0.131 nan 8.370 nan 0.000 0.450 31 L N 0.695 121.821 121.223 -0.162 0.000 1.988 31 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 31 L C 2.625 179.401 176.870 -0.157 0.000 1.071 31 L CA 2.370 57.111 54.840 -0.166 0.000 0.744 31 L CB -1.076 40.864 42.059 -0.199 0.000 0.893 31 L HN 0.307 nan 8.230 nan 0.000 0.433 32 H N -1.163 117.863 119.070 -0.073 0.000 2.389 32 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 32 H C 2.134 177.389 175.328 -0.122 0.000 1.081 32 H CA 1.199 57.182 56.048 -0.108 0.000 1.345 32 H CB -1.010 28.691 29.762 -0.102 0.000 1.393 32 H HN 0.272 nan 8.280 nan 0.000 0.520 33 L N 0.325 121.535 121.223 -0.021 0.000 2.042 33 L HA -0.174 4.165 4.340 -0.000 0.000 0.210 33 L C 2.412 179.238 176.870 -0.073 0.000 1.076 33 L CA 1.853 56.715 54.840 0.036 0.000 0.749 33 L CB -0.628 41.419 42.059 -0.019 0.000 0.893 33 L HN 0.411 nan 8.230 nan 0.000 0.432 34 T N -0.046 114.429 114.554 -0.132 0.000 2.674 34 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 34 T C 1.860 176.404 174.700 -0.260 0.000 1.039 34 T CA 1.101 63.062 62.100 -0.232 0.000 1.150 34 T CB -0.246 68.463 68.868 -0.266 0.000 0.864 34 T HN 0.002 nan 8.240 nan 0.000 0.427 35 L N 1.126 122.238 121.223 -0.186 0.000 1.991 35 L HA -0.142 4.198 4.340 -0.000 0.000 0.221 35 L C 2.450 179.179 176.870 -0.235 0.000 1.079 35 L CA 1.812 56.568 54.840 -0.141 0.000 0.778 35 L CB -1.080 40.934 42.059 -0.075 0.000 0.893 35 L HN 0.134 nan 8.230 nan 0.000 0.437 36 K N -1.535 118.626 120.400 -0.398 0.000 2.097 36 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 36 K C 2.229 178.023 176.600 -1.343 0.000 1.049 36 K CA 1.377 57.114 56.287 -0.917 0.000 0.933 36 K CB -0.281 31.629 32.500 -0.982 0.000 0.717 36 K HN 0.515 nan 8.250 nan 0.000 0.442 37 H N -0.422 118.155 119.070 -0.822 0.000 2.290 37 H HA -0.117 4.439 4.556 -0.001 0.000 0.298 37 H C 1.841 177.100 175.328 -0.113 0.000 1.087 37 H CA 2.442 58.321 56.048 -0.282 0.000 1.291 37 H CB -0.338 29.402 29.762 -0.036 0.000 1.369 37 H HN 0.037 nan 8.280 nan 0.000 0.492 38 V N 0.217 120.070 119.914 -0.103 0.000 2.392 38 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 38 V C 2.430 178.381 176.094 -0.240 0.000 1.059 38 V CA 2.481 64.663 62.300 -0.197 0.000 1.051 38 V CB -0.866 30.885 31.823 -0.120 0.000 0.658 38 V HN 0.650 nan 8.190 nan 0.000 0.455 39 H N -0.334 118.571 119.070 -0.275 0.000 2.321 39 H HA -0.163 4.393 4.556 -0.000 0.000 0.300 39 H C 1.852 177.194 175.328 0.023 0.000 1.087 39 H CA 2.338 58.306 56.048 -0.133 0.000 1.319 39 H CB -0.484 29.097 29.762 -0.302 0.000 1.379 39 H HN 0.673 nan 8.280 nan 0.000 0.501 40 W N 0.885 122.330 121.300 0.241 0.000 3.096 40 W HA 0.058 4.717 4.660 -0.001 0.000 0.241 40 W C 0.811 177.357 176.519 0.045 0.000 1.316 40 W CA 0.246 57.679 57.345 0.146 0.000 1.520 40 W CB -0.898 28.578 29.460 0.027 0.000 1.128 40 W HN 0.430 nan 8.180 nan 0.000 0.707 41 N N -0.981 117.795 118.700 0.127 0.000 2.218 41 N HA -0.033 4.706 4.740 -0.000 0.000 0.224 41 N C 0.285 175.797 175.510 0.003 0.000 1.248 41 N CA -0.039 53.036 53.050 0.042 0.000 0.875 41 N CB 0.846 39.330 38.487 -0.005 0.000 1.165 41 N HN -0.212 nan 8.380 nan 0.000 0.485 42 V N 1.568 121.378 119.914 -0.173 0.000 2.599 42 V HA 0.393 4.513 4.120 -0.000 0.000 0.300 42 V C 0.388 176.486 176.094 0.006 0.000 1.034 42 V CA -0.469 61.780 62.300 -0.086 0.000 1.115 42 V CB 0.132 31.864 31.823 -0.151 0.000 0.934 42 V HN -0.033 nan 8.190 nan 0.000 0.485 43 V N 0.786 120.716 119.914 0.027 0.000 3.181 43 V HA 1.117 5.237 4.120 -0.000 0.000 0.307 43 V C 0.278 176.346 176.094 -0.043 0.000 1.310 43 V CA -0.309 61.893 62.300 -0.164 0.000 1.067 43 V CB 0.839 32.520 31.823 -0.236 0.000 1.081 43 V HN 2.403 nan 8.190 nan 0.000 0.453 44 G N -0.035 108.693 108.800 -0.119 0.000 2.541 44 G HA2 0.129 4.088 3.960 -0.000 0.000 0.686 44 G HA3 0.129 4.088 3.960 -0.000 0.000 0.686 44 G C -2.090 172.886 174.900 0.126 0.000 1.286 44 G CA -0.004 45.098 45.100 0.004 0.000 0.894 44 G HN 0.822 nan 8.290 nan 0.000 0.575 45 P HA -0.160 nan 4.420 nan 0.000 0.216 45 P C 0.901 178.281 177.300 0.134 0.000 1.151 45 P CA 1.770 64.931 63.100 0.102 0.000 0.953 45 P CB -0.016 31.709 31.700 0.040 0.000 0.789 46 N N -0.913 117.829 118.700 0.070 0.000 3.131 46 N HA 0.105 4.845 4.740 -0.000 0.000 0.312 46 N C 0.750 176.245 175.510 -0.024 0.000 1.433 46 N CA -0.155 52.888 53.050 -0.013 0.000 1.141 46 N CB -0.388 38.059 38.487 -0.067 0.000 1.431 46 N HN 0.286 nan 8.380 nan 0.000 0.523 47 F N -0.686 119.171 119.950 -0.155 0.000 2.270 47 F HA 0.150 4.677 4.527 0.000 0.000 0.295 47 F C 1.575 177.102 175.800 -0.454 0.000 1.087 47 F CA 0.179 58.009 58.000 -0.283 0.000 1.365 47 F CB -0.339 38.491 39.000 -0.283 0.000 1.056 47 F HN -0.095 nan 8.300 nan 0.000 0.506 48 I N 2.316 122.156 120.570 -1.217 0.000 2.264 48 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 48 I C 2.913 178.818 176.117 -0.353 0.000 1.111 48 I CA 1.594 62.440 61.300 -0.756 0.000 1.382 48 I CB -1.503 36.143 38.000 -0.590 0.000 1.060 48 I HN 0.369 nan 8.210 nan 0.000 0.418 49 G N 0.836 109.459 108.800 -0.296 0.000 2.556 49 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.220 49 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.220 49 G C 1.668 176.477 174.900 -0.152 0.000 1.156 49 G CA 1.680 46.670 45.100 -0.183 0.000 0.766 49 G HN 0.349 nan 8.290 nan 0.000 0.583 50 V N -0.093 119.716 119.914 -0.177 0.000 2.379 50 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 50 V C 2.301 178.355 176.094 -0.067 0.000 1.044 50 V CA 2.065 64.294 62.300 -0.119 0.000 1.036 50 V CB -1.125 30.633 31.823 -0.109 0.000 0.664 50 V HN 0.524 nan 8.190 nan 0.000 0.453 51 H N 0.314 119.257 119.070 -0.211 0.000 2.289 51 H HA -0.258 4.298 4.556 -0.000 0.000 0.296 51 H C 2.531 177.810 175.328 -0.081 0.000 1.091 51 H CA 1.914 57.786 56.048 -0.293 0.000 1.274 51 H CB 0.066 29.625 29.762 -0.338 0.000 1.364 51 H HN 0.441 nan 8.280 nan 0.000 0.490 52 E N 0.480 120.720 120.200 0.067 0.000 2.114 52 E HA -0.253 4.097 4.350 -0.000 0.000 0.199 52 E C 2.291 178.956 176.600 0.109 0.000 1.008 52 E CA 2.099 58.535 56.400 0.060 0.000 0.810 52 E CB -0.026 29.677 29.700 0.006 0.000 0.739 52 E HN 0.577 nan 8.360 nan 0.000 0.456 53 M N -1.441 118.238 119.600 0.132 0.000 2.447 53 M HA 0.086 4.566 4.480 -0.000 0.000 0.264 53 M C 1.809 178.301 176.300 0.321 0.000 1.095 53 M CA 1.173 56.630 55.300 0.262 0.000 1.125 53 M CB 0.025 32.774 32.600 0.248 0.000 1.389 53 M HN -0.018 nan 8.290 nan 0.000 0.459 54 I N 1.164 121.881 120.570 0.245 0.000 2.333 54 I HA -0.160 4.010 4.170 -0.000 0.000 0.246 54 I C 1.927 178.132 176.117 0.147 0.000 1.106 54 I CA 0.801 62.248 61.300 0.244 0.000 1.411 54 I CB -0.505 37.623 38.000 0.213 0.000 1.082 54 I HN 0.272 nan 8.210 nan 0.000 0.420 55 D N 1.810 122.299 120.400 0.148 0.000 2.137 55 D HA -0.174 4.466 4.640 -0.000 0.000 0.189 55 D C -0.555 175.752 176.300 0.012 0.000 0.998 55 D CA 1.875 55.919 54.000 0.074 0.000 0.839 55 D CB -1.792 39.054 40.800 0.077 0.000 0.962 55 D HN 0.256 nan 8.370 nan 0.000 0.446 56 P HA -0.140 nan 4.420 nan 0.000 0.221 56 P C 1.466 178.729 177.300 -0.061 0.000 1.145 56 P CA 1.388 64.481 63.100 -0.011 0.000 0.795 56 P CB 0.107 31.816 31.700 0.014 0.000 0.775 57 Q N 0.672 120.429 119.800 -0.072 0.000 2.046 57 Q HA -0.091 4.248 4.340 -0.000 0.000 0.200 57 Q C 2.119 177.968 176.000 -0.251 0.000 0.975 57 Q CA 1.531 57.197 55.803 -0.228 0.000 0.836 57 Q CB -1.322 27.140 28.738 -0.461 0.000 0.896 57 Q HN -0.021 nan 8.270 nan 0.000 0.428 58 V N 1.533 121.342 119.914 -0.174 0.000 2.380 58 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 58 V C 2.250 178.231 176.094 -0.189 0.000 1.063 58 V CA 2.117 64.322 62.300 -0.159 0.000 1.055 58 V CB -0.757 30.991 31.823 -0.125 0.000 0.657 58 V HN 0.392 nan 8.190 nan 0.000 0.455 59 E N 0.196 120.296 120.200 -0.166 0.000 2.023 59 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 59 E C 2.243 178.712 176.600 -0.218 0.000 1.003 59 E CA 1.425 57.730 56.400 -0.158 0.000 0.809 59 E CB -0.453 29.183 29.700 -0.107 0.000 0.755 59 E HN 0.518 nan 8.360 nan 0.000 0.449 60 L N 0.504 121.557 121.223 -0.283 0.000 1.989 60 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 60 L C 2.674 179.009 176.870 -0.892 0.000 1.071 60 L CA 1.115 55.664 54.840 -0.484 0.000 0.749 60 L CB -0.690 41.085 42.059 -0.474 0.000 0.890 60 L HN -0.020 nan 8.230 nan 0.000 0.431 61 V N -0.351 119.118 119.914 -0.741 0.000 2.287 61 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 61 V C 2.594 178.503 176.094 -0.309 0.000 1.053 61 V CA 1.925 63.866 62.300 -0.599 0.000 1.027 61 V CB -0.742 30.935 31.823 -0.243 0.000 0.646 61 V HN 0.413 nan 8.190 nan 0.000 0.447 62 R N 0.143 120.525 120.500 -0.197 0.000 2.120 62 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 62 R C 2.456 178.680 176.300 -0.126 0.000 1.123 62 R CA 1.291 57.315 56.100 -0.126 0.000 0.975 62 R CB -0.717 29.433 30.300 -0.250 0.000 0.866 62 R HN 0.611 nan 8.270 nan 0.000 0.446 63 G N 0.295 108.994 108.800 -0.168 0.000 2.408 63 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 63 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 63 G C 0.921 175.825 174.900 0.007 0.000 1.150 63 G CA 0.388 45.450 45.100 -0.064 0.000 0.776 63 G HN 0.196 nan 8.290 nan 0.000 0.542 64 Y N 1.315 121.383 120.300 -0.386 0.000 2.145 64 Y HA 0.000 4.549 4.550 -0.001 0.000 0.286 64 Y C 3.130 178.625 175.900 -0.676 0.000 1.145 64 Y CA 0.173 57.794 58.100 -0.799 0.000 1.148 64 Y CB -1.237 36.261 38.460 -1.604 0.000 0.981 64 Y HN 0.266 nan 8.280 nan 0.000 0.507 65 A N -0.113 122.536 122.820 -0.286 0.000 2.070 65 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 65 A C 1.776 179.367 177.584 0.012 0.000 1.159 65 A CA 1.899 53.921 52.037 -0.024 0.000 0.656 65 A CB -0.683 18.395 19.000 0.130 0.000 0.800 65 A HN 0.371 nan 8.150 nan 0.000 0.453 66 D N -0.990 119.401 120.400 -0.014 0.000 2.137 66 D HA -0.039 4.601 4.640 -0.000 0.000 0.202 66 D C 1.973 178.284 176.300 0.019 0.000 0.970 66 D CA 1.177 55.182 54.000 0.007 0.000 0.837 66 D CB -0.087 40.712 40.800 -0.002 0.000 0.981 66 D HN 0.615 nan 8.370 nan 0.000 0.475 67 E N -0.108 120.103 120.200 0.019 0.000 2.107 67 E HA -0.071 4.278 4.350 -0.000 0.000 0.191 67 E C 1.740 178.377 176.600 0.062 0.000 0.982 67 E CA 0.261 56.689 56.400 0.048 0.000 0.809 67 E CB 0.238 29.997 29.700 0.098 0.000 0.756 67 E HN -0.003 nan 8.360 nan 0.000 0.459 68 V N -0.003 119.948 119.914 0.061 0.000 3.380 68 V HA -0.005 4.115 4.120 -0.000 0.000 0.268 68 V C 1.492 177.646 176.094 0.099 0.000 1.168 68 V CA 1.355 63.728 62.300 0.122 0.000 1.156 68 V CB 0.181 32.140 31.823 0.226 0.000 0.785 68 V HN 0.368 nan 8.190 nan 0.000 0.487 69 A N -1.123 121.739 122.820 0.070 0.000 2.035 69 A HA 0.102 4.422 4.320 -0.000 0.000 0.208 69 A C 1.893 179.503 177.584 0.043 0.000 1.206 69 A CA 0.531 52.603 52.037 0.060 0.000 0.773 69 A CB -0.188 18.845 19.000 0.056 0.000 0.878 69 A HN 0.522 nan 8.150 nan 0.000 0.469 70 E N -0.558 119.664 120.200 0.036 0.000 2.401 70 E HA -0.181 4.168 4.350 -0.000 0.000 0.199 70 E C 1.955 178.570 176.600 0.025 0.000 1.023 70 E CA 0.814 57.230 56.400 0.027 0.000 0.859 70 E CB 0.036 29.749 29.700 0.022 0.000 0.780 70 E HN 0.429 nan 8.360 nan 0.000 0.523 71 R N 0.462 120.982 120.500 0.033 0.000 2.102 71 R HA 0.122 4.462 4.340 -0.000 0.000 0.208 71 R C 1.947 178.266 176.300 0.031 0.000 1.131 71 R CA 0.497 56.615 56.100 0.030 0.000 1.054 71 R CB -0.258 30.062 30.300 0.034 0.000 0.954 71 R HN 0.025 nan 8.270 nan 0.000 0.465 72 I N 1.104 121.698 120.570 0.041 0.000 2.236 72 I HA -0.324 3.845 4.170 -0.000 0.000 0.249 72 I C 2.228 178.363 176.117 0.030 0.000 1.102 72 I CA 1.585 62.908 61.300 0.038 0.000 1.365 72 I CB -0.418 37.611 38.000 0.048 0.000 1.051 72 I HN 0.303 nan 8.210 nan 0.000 0.420 73 A N -0.124 122.713 122.820 0.028 0.000 1.858 73 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 73 A C 2.441 180.035 177.584 0.018 0.000 1.190 73 A CA 2.603 54.653 52.037 0.022 0.000 0.617 73 A CB -1.219 17.794 19.000 0.021 0.000 0.827 73 A HN 0.378 nan 8.150 nan 0.000 0.443 74 T N 0.539 115.103 114.554 0.017 0.000 2.665 74 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 74 T C 1.209 175.916 174.700 0.012 0.000 1.035 74 T CA 1.621 63.729 62.100 0.013 0.000 1.151 74 T CB -0.720 68.155 68.868 0.011 0.000 0.862 74 T HN 0.488 nan 8.240 nan 0.000 0.438 75 L N 0.616 121.847 121.223 0.013 0.000 2.922 75 L HA 0.501 4.840 4.340 -0.000 0.000 0.244 75 L C 0.957 177.835 176.870 0.013 0.000 1.324 75 L CA -0.217 54.630 54.840 0.012 0.000 1.172 75 L CB -1.215 40.852 42.059 0.012 0.000 1.545 75 L HN 0.212 nan 8.230 nan 0.000 0.438 76 G N 0.754 109.562 108.800 0.012 0.000 2.325 76 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.274 76 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.274 76 G C -0.164 174.745 174.900 0.014 0.000 0.921 76 G CA 0.206 45.313 45.100 0.012 0.000 1.340 76 G HN 0.647 nan 8.290 nan 0.000 0.447 77 K N -0.307 120.103 120.400 0.017 0.000 2.587 77 K HA 0.475 4.795 4.320 -0.000 0.000 0.276 77 K C -0.484 176.129 176.600 0.021 0.000 0.956 77 K CA -0.804 55.494 56.287 0.019 0.000 0.857 77 K CB 1.516 34.029 32.500 0.021 0.000 1.431 77 K HN 0.147 nan 8.250 nan 0.000 0.420 78 S N 2.997 118.709 115.700 0.021 0.000 2.439 78 S HA 0.297 4.767 4.470 -0.000 0.000 0.282 78 S C -2.455 172.162 174.600 0.028 0.000 1.170 78 S CA -1.057 57.156 58.200 0.022 0.000 1.054 78 S CB 0.365 63.576 63.200 0.019 0.000 0.956 78 S HN 0.252 nan 8.310 nan 0.000 0.490 79 P HA 0.250 nan 4.420 nan 0.000 0.281 79 P C -0.900 176.424 177.300 0.040 0.000 1.286 79 P CA -0.464 62.660 63.100 0.041 0.000 0.772 79 P CB 0.259 31.986 31.700 0.045 0.000 0.862 80 K N 2.251 122.675 120.400 0.041 0.000 2.263 80 K HA 0.452 4.772 4.320 -0.000 0.000 0.282 80 K C 0.934 177.562 176.600 0.045 0.000 1.089 80 K CA -0.346 55.964 56.287 0.037 0.000 0.907 80 K CB 0.669 33.188 32.500 0.030 0.000 1.148 80 K HN 0.536 nan 8.250 nan 0.000 0.470 81 G N 2.284 111.112 108.800 0.046 0.000 4.331 81 G HA2 0.011 3.971 3.960 -0.000 0.000 0.299 81 G HA3 0.011 3.971 3.960 -0.000 0.000 0.299 81 G C 0.145 175.075 174.900 0.051 0.000 1.158 81 G CA -0.290 44.844 45.100 0.058 0.000 0.916 81 G HN 0.560 nan 8.290 nan 0.000 0.553 82 T N -2.752 111.824 114.554 0.036 0.000 2.943 82 T HA 0.557 4.907 4.350 -0.000 0.000 0.284 82 T C -1.403 173.310 174.700 0.021 0.000 1.015 82 T CA -1.679 60.438 62.100 0.029 0.000 1.042 82 T CB 2.766 71.647 68.868 0.021 0.000 1.055 82 T HN -0.154 nan 8.240 nan 0.000 0.500 83 P HA 0.004 nan 4.420 nan 0.000 0.214 83 P C 1.740 179.033 177.300 -0.012 0.000 1.163 83 P CA 1.456 64.559 63.100 0.006 0.000 0.889 83 P CB -0.436 31.271 31.700 0.011 0.000 0.790 84 G N -0.899 107.897 108.800 -0.008 0.000 2.625 84 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.214 84 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.214 84 G C 1.473 176.364 174.900 -0.016 0.000 1.132 84 G CA 0.691 45.782 45.100 -0.015 0.000 0.782 84 G HN 0.347 nan 8.290 nan 0.000 0.538 85 A N 0.543 123.359 122.820 -0.007 0.000 1.935 85 A HA 0.234 4.554 4.320 -0.000 0.000 0.214 85 A C 2.264 179.841 177.584 -0.011 0.000 1.178 85 A CA 0.607 52.643 52.037 -0.001 0.000 0.640 85 A CB -0.131 18.877 19.000 0.014 0.000 0.825 85 A HN 0.347 nan 8.150 nan 0.000 0.447 86 I N 0.652 121.208 120.570 -0.024 0.000 2.094 86 I HA -0.245 3.925 4.170 -0.000 0.000 0.234 86 I C 2.514 178.566 176.117 -0.108 0.000 1.063 86 I CA 1.798 63.066 61.300 -0.053 0.000 1.328 86 I CB -0.662 37.297 38.000 -0.067 0.000 1.058 86 I HN 0.520 nan 8.210 nan 0.000 0.400 87 I N -0.126 120.372 120.570 -0.120 0.000 2.381 87 I HA -0.332 3.838 4.170 -0.000 0.000 0.255 87 I C 2.492 178.543 176.117 -0.109 0.000 1.140 87 I CA 1.753 62.967 61.300 -0.144 0.000 1.404 87 I CB -0.534 37.402 38.000 -0.107 0.000 1.075 87 I HN 0.277 nan 8.210 nan 0.000 0.433 88 K N 2.371 122.731 120.400 -0.067 0.000 1.974 88 K HA -0.192 4.128 4.320 -0.000 0.000 0.211 88 K C 0.936 177.518 176.600 -0.030 0.000 1.039 88 K CA 2.042 58.305 56.287 -0.040 0.000 0.947 88 K CB -0.394 32.094 32.500 -0.020 0.000 0.735 88 K HN 0.600 nan 8.250 nan 0.000 0.441 89 D N 0.857 121.250 120.400 -0.011 0.000 2.663 89 D HA 0.002 4.641 4.640 -0.000 0.000 0.243 89 D C 0.263 176.588 176.300 0.043 0.000 1.218 89 D CA 0.005 54.018 54.000 0.021 0.000 0.846 89 D CB -0.073 40.749 40.800 0.036 0.000 1.014 89 D HN 0.064 nan 8.370 nan 0.000 0.476 90 R N -0.512 119.966 120.500 -0.037 0.000 2.782 90 R HA 0.532 4.872 4.340 -0.000 0.000 0.258 90 R C 0.531 176.807 176.300 -0.040 0.000 1.055 90 R CA -0.087 55.922 56.100 -0.151 0.000 1.065 90 R CB 1.350 31.381 30.300 -0.448 0.000 1.172 90 R HN 0.226 nan 8.270 nan 0.000 0.510 91 T N -2.473 112.104 114.554 0.039 0.000 3.408 91 T HA 0.082 4.432 4.350 -0.000 0.000 0.273 91 T C 0.559 175.339 174.700 0.133 0.000 0.983 91 T CA -0.446 61.747 62.100 0.154 0.000 1.087 91 T CB -0.433 68.600 68.868 0.275 0.000 1.170 91 T HN 0.672 nan 8.240 nan 0.000 0.456 92 W N 2.242 123.531 121.300 -0.017 0.000 1.671 92 W HA 0.688 5.348 4.660 -0.000 0.000 0.407 92 W C -0.590 175.926 176.519 -0.005 0.000 1.867 92 W CA -0.521 56.819 57.345 -0.009 0.000 2.059 92 W CB -0.063 29.391 29.460 -0.009 0.000 1.469 92 W HN -0.104 nan 8.180 nan 0.000 0.776 93 D N 1.040 121.480 120.400 0.066 0.000 2.210 93 D HA 0.031 4.671 4.640 -0.000 0.000 0.249 93 D C -0.745 175.486 176.300 -0.116 0.000 1.078 93 D CA -0.183 53.787 54.000 -0.051 0.000 0.875 93 D CB 1.066 41.894 40.800 0.047 0.000 1.175 93 D HN 0.259 nan 8.370 nan 0.000 0.440 94 D N 1.170 121.474 120.400 -0.159 0.000 2.506 94 D HA -0.122 4.518 4.640 -0.000 0.000 0.234 94 D C -0.080 176.237 176.300 0.027 0.000 1.143 94 D CA 0.331 54.273 54.000 -0.096 0.000 0.871 94 D CB 0.302 41.044 40.800 -0.096 0.000 1.190 94 D HN 0.184 nan 8.370 nan 0.000 0.459 95 Y N 1.505 121.763 120.300 -0.071 0.000 2.379 95 Y HA 0.105 4.655 4.550 0.000 0.000 0.354 95 Y C 0.995 176.870 175.900 -0.042 0.000 1.269 95 Y CA 0.934 59.014 58.100 -0.035 0.000 1.532 95 Y CB 0.520 38.930 38.460 -0.083 0.000 1.371 95 Y HN 0.398 nan 8.280 nan 0.000 0.666 96 S N -0.057 115.411 115.700 -0.386 0.000 2.552 96 S HA 0.442 4.912 4.470 -0.000 0.000 0.183 96 S C -1.959 172.548 174.600 -0.154 0.000 0.841 96 S CA -0.570 57.527 58.200 -0.171 0.000 1.048 96 S CB -0.942 62.182 63.200 -0.128 0.000 1.714 96 S HN 0.447 nan 8.310 nan 0.000 0.488 97 V N 1.129 121.065 119.914 0.036 0.000 2.668 97 V HA 0.620 4.740 4.120 -0.000 0.000 0.304 97 V C -0.177 176.180 176.094 0.438 0.000 1.071 97 V CA -0.781 61.583 62.300 0.107 0.000 0.894 97 V CB 1.635 33.349 31.823 -0.183 0.000 1.008 97 V HN 0.533 nan 8.190 nan 0.000 0.425 98 E N 3.266 123.616 120.200 0.251 0.000 3.597 98 E HA 0.285 4.634 4.350 -0.000 0.000 0.372 98 E C 0.439 177.184 176.600 0.242 0.000 0.630 98 E CA -1.051 55.492 56.400 0.238 0.000 2.363 98 E CB 0.530 30.326 29.700 0.159 0.000 2.062 98 E HN 0.549 nan 8.360 nan 0.000 0.569 99 R N 1.584 122.172 120.500 0.147 0.000 2.637 99 R HA -0.038 4.302 4.340 -0.000 0.000 0.331 99 R C -0.809 175.548 176.300 0.095 0.000 1.166 99 R CA 0.529 56.699 56.100 0.118 0.000 0.993 99 R CB -0.404 29.928 30.300 0.053 0.000 1.012 99 R HN 0.276 nan 8.270 nan 0.000 0.461 100 D N 2.059 122.545 120.400 0.144 0.000 2.661 100 D HA 0.127 4.766 4.640 -0.000 0.000 0.228 100 D C -0.459 175.877 176.300 0.059 0.000 1.183 100 D CA -0.280 53.730 54.000 0.016 0.000 0.844 100 D CB 1.878 42.577 40.800 -0.170 0.000 1.555 100 D HN 0.529 nan 8.370 nan 0.000 0.453 101 T N -1.028 113.534 114.554 0.013 0.000 2.779 101 T HA -0.008 4.341 4.350 -0.000 0.000 0.348 101 T C 1.879 176.632 174.700 0.089 0.000 1.090 101 T CA -0.338 61.784 62.100 0.036 0.000 1.111 101 T CB 0.173 69.047 68.868 0.010 0.000 1.026 101 T HN 0.176 nan 8.240 nan 0.000 0.547 102 V N 2.380 122.345 119.914 0.084 0.000 2.287 102 V HA -0.246 3.873 4.120 -0.000 0.000 0.248 102 V C 3.079 179.229 176.094 0.093 0.000 1.053 102 V CA 2.151 64.509 62.300 0.097 0.000 1.027 102 V CB -1.196 30.666 31.823 0.064 0.000 0.646 102 V HN 0.986 nan 8.190 nan 0.000 0.447 103 Q N 1.327 121.160 119.800 0.056 0.000 2.083 103 Q HA -0.100 4.239 4.340 -0.000 0.000 0.198 103 Q C 2.304 178.325 176.000 0.034 0.000 0.969 103 Q CA 1.985 57.808 55.803 0.034 0.000 0.838 103 Q CB -1.022 27.720 28.738 0.007 0.000 0.900 103 Q HN 0.523 nan 8.270 nan 0.000 0.436 104 A N 1.991 124.811 122.820 0.001 0.000 1.948 104 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 104 A C 2.011 179.561 177.584 -0.057 0.000 1.177 104 A CA 1.793 53.792 52.037 -0.064 0.000 0.636 104 A CB -0.827 18.087 19.000 -0.144 0.000 0.815 104 A HN 0.466 nan 8.150 nan 0.000 0.449 105 H N -0.597 118.537 119.070 0.107 0.000 2.317 105 H HA 0.046 4.602 4.556 -0.000 0.000 0.304 105 H C 2.200 177.638 175.328 0.183 0.000 1.067 105 H CA 1.513 57.679 56.048 0.196 0.000 1.352 105 H CB -0.521 29.358 29.762 0.195 0.000 1.398 105 H HN 0.418 nan 8.280 nan 0.000 0.510 106 L N 0.491 121.854 121.223 0.233 0.000 2.051 106 L HA -0.249 4.091 4.340 -0.000 0.000 0.214 106 L C 2.906 179.843 176.870 0.111 0.000 1.076 106 L CA 1.175 56.089 54.840 0.123 0.000 0.758 106 L CB -0.584 41.495 42.059 0.034 0.000 0.890 106 L HN 0.227 nan 8.230 nan 0.000 0.433 107 A N -0.058 122.817 122.820 0.092 0.000 1.865 107 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 107 A C 2.515 180.168 177.584 0.114 0.000 1.191 107 A CA 2.046 54.125 52.037 0.070 0.000 0.623 107 A CB -0.839 18.180 19.000 0.032 0.000 0.826 107 A HN 0.422 nan 8.150 nan 0.000 0.444 108 A N -1.112 121.797 122.820 0.149 0.000 1.930 108 A HA 0.052 4.371 4.320 -0.000 0.000 0.217 108 A C 2.065 179.867 177.584 0.364 0.000 1.175 108 A CA 1.574 53.730 52.037 0.198 0.000 0.627 108 A CB -0.528 18.524 19.000 0.086 0.000 0.815 108 A HN 0.557 nan 8.150 nan 0.000 0.443 109 L N 0.285 121.749 121.223 0.401 0.000 2.131 109 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 109 L C 1.859 178.947 176.870 0.364 0.000 1.092 109 L CA 2.312 57.399 54.840 0.411 0.000 0.759 109 L CB -0.623 41.640 42.059 0.340 0.000 0.903 109 L HN 0.497 nan 8.230 nan 0.000 0.435 110 D N -0.489 120.048 120.400 0.229 0.000 2.119 110 D HA -0.229 4.410 4.640 -0.000 0.000 0.199 110 D C 2.226 178.660 176.300 0.223 0.000 0.987 110 D CA 1.985 56.093 54.000 0.180 0.000 0.858 110 D CB -0.408 40.455 40.800 0.105 0.000 1.008 110 D HN 0.290 nan 8.370 nan 0.000 0.450 111 L N -0.054 121.274 121.223 0.174 0.000 2.085 111 L HA -0.266 4.074 4.340 -0.000 0.000 0.218 111 L C 2.768 179.741 176.870 0.170 0.000 1.080 111 L CA 1.037 55.966 54.840 0.148 0.000 0.776 111 L CB -0.544 41.587 42.059 0.120 0.000 0.891 111 L HN 0.051 nan 8.230 nan 0.000 0.437 112 V N -1.282 118.780 119.914 0.247 0.000 2.252 112 V HA -0.370 3.750 4.120 -0.000 0.000 0.249 112 V C 2.181 178.339 176.094 0.106 0.000 1.056 112 V CA 2.195 64.632 62.300 0.229 0.000 1.022 112 V CB -0.612 31.415 31.823 0.340 0.000 0.641 112 V HN 0.334 nan 8.190 nan 0.000 0.445 113 Y N 0.535 120.886 120.300 0.086 0.000 2.242 113 Y HA -0.156 4.394 4.550 -0.001 0.000 0.291 113 Y C 2.340 178.249 175.900 0.014 0.000 1.137 113 Y CA 1.713 59.851 58.100 0.064 0.000 1.181 113 Y CB -0.688 37.866 38.460 0.156 0.000 0.989 113 Y HN 0.364 nan 8.280 nan 0.000 0.527 114 N N -0.668 118.133 118.700 0.169 0.000 2.011 114 N HA -0.234 4.505 4.740 -0.000 0.000 0.199 114 N C 2.091 177.593 175.510 -0.014 0.000 1.047 114 N CA 1.215 54.314 53.050 0.081 0.000 0.863 114 N CB -0.700 37.831 38.487 0.073 0.000 1.056 114 N HN 0.396 nan 8.380 nan 0.000 0.427 115 G N 0.179 108.934 108.800 -0.075 0.000 2.498 115 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.219 115 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.219 115 G C 1.442 176.131 174.900 -0.351 0.000 1.119 115 G CA 0.545 45.527 45.100 -0.198 0.000 0.766 115 G HN 0.145 nan 8.290 nan 0.000 0.552 116 V N 0.612 120.330 119.914 -0.327 0.000 2.426 116 V HA 0.044 4.163 4.120 -0.000 0.000 0.242 116 V C 2.662 178.633 176.094 -0.206 0.000 1.036 116 V CA 0.805 62.873 62.300 -0.386 0.000 1.044 116 V CB -0.272 31.274 31.823 -0.461 0.000 0.688 116 V HN 0.338 nan 8.190 nan 0.000 0.462 117 I N 0.240 120.767 120.570 -0.071 0.000 2.226 117 I HA -0.231 3.938 4.170 -0.000 0.000 0.245 117 I C 2.572 178.674 176.117 -0.025 0.000 1.100 117 I CA 1.624 62.930 61.300 0.010 0.000 1.374 117 I CB -0.375 37.681 38.000 0.094 0.000 1.057 117 I HN 0.364 nan 8.210 nan 0.000 0.413 118 E N 0.924 121.096 120.200 -0.046 0.000 2.049 118 E HA -0.281 4.069 4.350 -0.000 0.000 0.198 118 E C 1.744 178.303 176.600 -0.067 0.000 1.007 118 E CA 2.050 58.421 56.400 -0.048 0.000 0.809 118 E CB -0.117 29.552 29.700 -0.052 0.000 0.749 118 E HN 0.473 nan 8.360 nan 0.000 0.450 119 D N -0.518 119.810 120.400 -0.120 0.000 2.097 119 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 119 D C 1.958 178.200 176.300 -0.097 0.000 0.984 119 D CA 1.634 55.559 54.000 -0.126 0.000 0.826 119 D CB -0.295 40.379 40.800 -0.210 0.000 0.973 119 D HN 0.072 nan 8.370 nan 0.000 0.460 120 T N 0.594 115.084 114.554 -0.105 0.000 2.624 120 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 120 T C 1.923 176.610 174.700 -0.021 0.000 1.041 120 T CA 1.367 63.434 62.100 -0.055 0.000 1.159 120 T CB -0.250 68.609 68.868 -0.016 0.000 0.863 120 T HN 0.156 nan 8.240 nan 0.000 0.434 121 R N 0.941 121.432 120.500 -0.016 0.000 2.073 121 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 121 R C 2.599 178.891 176.300 -0.013 0.000 1.134 121 R CA 1.211 57.307 56.100 -0.007 0.000 0.952 121 R CB -0.201 30.098 30.300 -0.002 0.000 0.850 121 R HN 0.375 nan 8.270 nan 0.000 0.433 122 K N -0.014 120.373 120.400 -0.022 0.000 2.280 122 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 122 K C 1.999 178.589 176.600 -0.016 0.000 1.047 122 K CA 1.200 57.475 56.287 -0.019 0.000 0.942 122 K CB 0.104 32.589 32.500 -0.025 0.000 0.739 122 K HN 0.047 nan 8.250 nan 0.000 0.457 123 S N 0.713 116.401 115.700 -0.019 0.000 2.412 123 S HA 0.083 4.553 4.470 -0.000 0.000 0.223 123 S C 1.836 176.434 174.600 -0.004 0.000 1.048 123 S CA 0.335 58.528 58.200 -0.012 0.000 0.954 123 S CB 0.022 63.213 63.200 -0.016 0.000 0.840 123 S HN 0.156 nan 8.310 nan 0.000 0.503 124 I N 2.058 122.626 120.570 -0.003 0.000 2.315 124 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 124 I C 2.645 178.759 176.117 -0.005 0.000 1.125 124 I CA 1.309 62.608 61.300 -0.003 0.000 1.392 124 I CB -0.305 37.693 38.000 -0.003 0.000 1.065 124 I HN 0.367 nan 8.210 nan 0.000 0.424 125 E N 1.797 121.994 120.200 -0.005 0.000 2.047 125 E HA -0.217 4.132 4.350 -0.000 0.000 0.191 125 E C 1.870 178.468 176.600 -0.004 0.000 0.987 125 E CA 1.136 57.533 56.400 -0.005 0.000 0.799 125 E CB 0.068 29.765 29.700 -0.005 0.000 0.752 125 E HN 0.450 nan 8.360 nan 0.000 0.449 126 K N 0.097 120.495 120.400 -0.003 0.000 2.574 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.193 126 K C 0.952 177.552 176.600 -0.000 0.000 1.035 126 K CA 0.304 56.590 56.287 -0.001 0.000 0.982 126 K CB 0.114 32.613 32.500 -0.001 0.000 0.795 126 K HN 0.184 nan 8.250 nan 0.000 0.491 127 L N -0.036 121.186 121.223 -0.001 0.000 3.218 127 L HA 0.167 4.507 4.340 -0.000 0.000 0.279 127 L C 0.922 177.790 176.870 -0.004 0.000 1.287 127 L CA -0.179 54.660 54.840 -0.001 0.000 1.024 127 L CB 0.350 42.409 42.059 0.000 0.000 1.409 127 L HN 0.072 nan 8.230 nan 0.000 0.580 128 E N 0.575 120.772 120.200 -0.004 0.000 2.016 128 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 128 E C 0.106 176.704 176.600 -0.005 0.000 0.985 128 E CA 1.065 57.462 56.400 -0.005 0.000 0.802 128 E CB 0.252 29.950 29.700 -0.004 0.000 0.762 128 E HN 0.393 nan 8.360 nan 0.000 0.448 129 D N -0.287 120.111 120.400 -0.003 0.000 3.072 129 D HA 0.190 4.830 4.640 -0.000 0.000 0.250 129 D C -0.061 176.238 176.300 -0.002 0.000 1.304 129 D CA 0.193 54.192 54.000 -0.003 0.000 0.861 129 D CB 0.516 41.315 40.800 -0.002 0.000 1.062 129 D HN 0.015 nan 8.370 nan 0.000 0.481 130 L N -1.350 119.872 121.223 -0.002 0.000 3.912 130 L HA 0.254 4.594 4.340 -0.000 0.000 0.199 130 L C 0.506 177.375 176.870 -0.001 0.000 1.172 130 L CA -0.327 54.513 54.840 -0.001 0.000 1.013 130 L CB 0.009 42.069 42.059 0.001 0.000 1.692 130 L HN -0.137 nan 8.230 nan 0.000 0.705 131 D N 0.110 120.509 120.400 -0.002 0.000 2.312 131 D HA 0.341 4.980 4.640 -0.000 0.000 0.248 131 D C 0.489 176.785 176.300 -0.008 0.000 1.086 131 D CA -0.039 53.960 54.000 -0.003 0.000 0.948 131 D CB 1.712 42.513 40.800 0.001 0.000 1.162 131 D HN 0.122 nan 8.370 nan 0.000 0.446 132 L N 1.896 123.113 121.223 -0.009 0.000 2.140 132 L HA -0.010 4.330 4.340 -0.000 0.000 0.201 132 L C 2.379 179.236 176.870 -0.022 0.000 1.191 132 L CA -0.051 54.781 54.840 -0.014 0.000 0.825 132 L CB -0.769 41.283 42.059 -0.012 0.000 0.970 132 L HN 0.272 nan 8.230 nan 0.000 0.477 133 V N 0.500 120.399 119.914 -0.025 0.000 2.867 133 V HA -0.229 3.891 4.120 -0.000 0.000 0.260 133 V C 2.756 178.820 176.094 -0.050 0.000 1.099 133 V CA 1.637 63.914 62.300 -0.038 0.000 1.122 133 V CB -0.819 30.983 31.823 -0.035 0.000 0.708 133 V HN 0.687 nan 8.190 nan 0.000 0.490 134 S N 0.353 116.033 115.700 -0.032 0.000 2.359 134 S HA -0.295 4.175 4.470 -0.000 0.000 0.224 134 S C 1.630 176.205 174.600 -0.042 0.000 1.035 134 S CA 1.402 59.584 58.200 -0.029 0.000 1.018 134 S CB -0.472 62.726 63.200 -0.004 0.000 0.876 134 S HN 0.673 nan 8.310 nan 0.000 0.448 135 Q N 0.721 120.501 119.800 -0.034 0.000 2.945 135 Q HA 0.174 4.514 4.340 -0.000 0.000 0.323 135 Q C -0.885 175.086 176.000 -0.048 0.000 1.188 135 Q CA 0.171 55.953 55.803 -0.035 0.000 0.929 135 Q CB -0.273 28.451 28.738 -0.023 0.000 1.531 135 Q HN 0.514 nan 8.270 nan 0.000 0.444 136 D N -0.550 119.806 120.400 -0.073 0.000 2.788 136 D HA 0.037 4.677 4.640 -0.000 0.000 0.447 136 D C -0.313 175.899 176.300 -0.147 0.000 1.215 136 D CA -0.001 53.947 54.000 -0.087 0.000 1.028 136 D CB 0.278 41.038 40.800 -0.066 0.000 1.694 136 D HN 0.385 nan 8.370 nan 0.000 0.352 137 L N -0.330 120.780 121.223 -0.189 0.000 2.862 137 L HA 0.394 4.734 4.340 -0.000 0.000 0.169 137 L C 1.408 177.970 176.870 -0.512 0.000 1.164 137 L CA 0.334 54.955 54.840 -0.364 0.000 0.858 137 L CB -0.227 41.676 42.059 -0.259 0.000 1.329 137 L HN -0.061 nan 8.230 nan 0.000 0.514 138 L N 0.178 121.269 121.223 -0.221 0.000 2.261 138 L HA -0.170 4.169 4.340 -0.000 0.000 0.216 138 L C 2.433 179.284 176.870 -0.033 0.000 1.114 138 L CA 1.136 55.957 54.840 -0.031 0.000 0.777 138 L CB -0.764 41.332 42.059 0.063 0.000 0.910 138 L HN 0.431 nan 8.230 nan 0.000 0.440 139 I N 0.795 121.315 120.570 -0.083 0.000 2.072 139 I HA -0.249 3.920 4.170 -0.000 0.000 0.235 139 I C 2.673 178.755 176.117 -0.059 0.000 1.058 139 I CA 1.762 63.033 61.300 -0.049 0.000 1.320 139 I CB -0.514 37.457 38.000 -0.049 0.000 1.047 139 I HN 0.100 nan 8.210 nan 0.000 0.397 140 A N -0.280 122.456 122.820 -0.140 0.000 1.940 140 A HA -0.354 3.966 4.320 -0.000 0.000 0.221 140 A C 2.211 179.742 177.584 -0.089 0.000 1.190 140 A CA 2.551 54.509 52.037 -0.133 0.000 0.647 140 A CB -1.740 17.132 19.000 -0.214 0.000 0.821 140 A HN 0.789 nan 8.150 nan 0.000 0.457 141 H N -0.970 117.963 119.070 -0.227 0.000 2.253 141 H HA -0.031 4.525 4.556 -0.001 0.000 0.296 141 H C 2.622 177.969 175.328 0.032 0.000 1.067 141 H CA 0.929 56.792 56.048 -0.309 0.000 1.245 141 H CB -0.179 29.387 29.762 -0.326 0.000 1.364 141 H HN 0.556 nan 8.280 nan 0.000 0.494 142 A N 1.084 124.018 122.820 0.191 0.000 1.997 142 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 142 A C 2.589 180.268 177.584 0.159 0.000 1.172 142 A CA 1.771 53.906 52.037 0.163 0.000 0.645 142 A CB -1.457 17.600 19.000 0.096 0.000 0.813 142 A HN 0.574 nan 8.150 nan 0.000 0.454 143 G N -0.366 108.506 108.800 0.119 0.000 2.511 143 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 143 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 143 G C 1.279 176.279 174.900 0.167 0.000 1.218 143 G CA 1.011 46.177 45.100 0.111 0.000 0.788 143 G HN 0.499 nan 8.290 nan 0.000 0.560 144 E N 0.518 120.841 120.200 0.204 0.000 2.268 144 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 144 E C 2.618 179.416 176.600 0.331 0.000 0.995 144 E CA 0.195 56.748 56.400 0.254 0.000 0.836 144 E CB -0.281 29.598 29.700 0.298 0.000 0.763 144 E HN 0.462 nan 8.360 nan 0.000 0.491 145 L N 0.774 122.228 121.223 0.385 0.000 1.973 145 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 145 L C 2.686 179.813 176.870 0.428 0.000 1.073 145 L CA 1.479 56.609 54.840 0.483 0.000 0.746 145 L CB -0.479 41.844 42.059 0.440 0.000 0.891 145 L HN 0.110 nan 8.230 nan 0.000 0.433 146 E N 0.323 120.707 120.200 0.308 0.000 2.147 146 E HA -0.320 4.030 4.350 -0.000 0.000 0.199 146 E C 2.235 178.974 176.600 0.231 0.000 1.005 146 E CA 1.462 58.003 56.400 0.235 0.000 0.810 146 E CB 0.041 29.836 29.700 0.159 0.000 0.736 146 E HN 0.173 nan 8.360 nan 0.000 0.460 147 K N 0.329 120.872 120.400 0.238 0.000 1.991 147 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 147 K C 2.045 178.799 176.600 0.257 0.000 1.049 147 K CA 1.584 58.017 56.287 0.243 0.000 0.932 147 K CB -0.769 31.849 32.500 0.197 0.000 0.717 147 K HN 0.201 nan 8.250 nan 0.000 0.441 148 F N 2.425 122.421 119.950 0.077 0.000 2.120 148 F HA -0.251 4.276 4.527 -0.001 0.000 0.300 148 F C 2.667 178.414 175.800 -0.088 0.000 1.095 148 F CA 1.893 59.877 58.000 -0.026 0.000 1.249 148 F CB -0.335 38.585 39.000 -0.134 0.000 0.995 148 F HN 0.263 nan 8.300 nan 0.000 0.480 149 Q N -1.035 118.743 119.800 -0.036 0.000 2.112 149 Q HA -0.300 4.040 4.340 -0.000 0.000 0.206 149 Q C 2.157 178.171 176.000 0.023 0.000 0.987 149 Q CA 2.240 57.994 55.803 -0.080 0.000 0.858 149 Q CB -0.723 28.079 28.738 0.106 0.000 0.905 149 Q HN 0.655 nan 8.270 nan 0.000 0.420 150 W N 0.109 121.375 121.300 -0.056 0.000 2.409 150 W HA -0.184 4.476 4.660 -0.001 0.000 0.299 150 W C 1.662 178.154 176.519 -0.045 0.000 1.203 150 W CA 0.830 58.157 57.345 -0.030 0.000 1.298 150 W CB -0.825 28.647 29.460 0.019 0.000 1.127 150 W HN 0.156 nan 8.180 nan 0.000 0.528 151 F N 0.490 120.223 119.950 -0.362 0.000 2.346 151 F HA -0.205 4.323 4.527 0.001 0.000 0.301 151 F C 1.810 177.273 175.800 -0.561 0.000 1.070 151 F CA 1.455 59.115 58.000 -0.566 0.000 1.407 151 F CB -0.734 37.970 39.000 -0.492 0.000 1.072 151 F HN -0.248 nan 8.300 nan 0.000 0.543 152 V N -0.360 119.268 119.914 -0.477 0.000 2.267 152 V HA -0.149 3.971 4.120 -0.000 0.000 0.228 152 V C 0.844 176.745 176.094 -0.322 0.000 1.040 152 V CA 0.598 62.650 62.300 -0.414 0.000 1.010 152 V CB -0.726 30.924 31.823 -0.288 0.000 0.649 152 V HN -0.003 nan 8.190 nan 0.000 0.464 153 R N 0.816 121.203 120.500 -0.189 0.000 4.184 153 R HA -0.154 4.185 4.340 -0.000 0.000 0.095 153 R C 0.239 176.437 176.300 -0.170 0.000 0.374 153 R CA 0.760 56.784 56.100 -0.126 0.000 0.751 153 R CB -1.209 29.067 30.300 -0.040 0.000 1.194 153 R HN 0.679 nan 8.270 nan 0.000 0.202 154 A N 4.807 127.541 122.820 -0.143 0.000 2.898 154 A HA 0.219 4.538 4.320 -0.000 0.000 0.288 154 A C 0.987 178.396 177.584 -0.292 0.000 1.771 154 A CA 0.564 52.510 52.037 -0.150 0.000 1.383 154 A CB -1.017 17.909 19.000 -0.123 0.000 1.028 154 A HN 1.039 nan 8.150 nan 0.000 0.595 155 H N 0.223 119.204 119.070 -0.148 0.000 1.452 155 H HA -0.255 4.300 4.556 -0.000 0.000 0.090 155 H C 0.162 175.447 175.328 -0.071 0.000 0.952 155 H CA 1.307 57.281 56.048 -0.123 0.000 1.901 155 H CB -0.791 28.901 29.762 -0.117 0.000 2.257 155 H HN 0.675 nan 8.280 nan 0.000 0.961 156 L N 0.000 121.106 121.223 -0.195 0.000 2.949 156 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 156 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 156 L CB 0.000 42.117 42.059 0.096 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502