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 1egh_1_D DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPHDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE LK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 E N 3.278 123.494 120.200 0.026 0.000 2.360 2 E HA 0.528 4.878 4.350 -0.000 0.000 0.269 2 E C -1.308 175.302 176.600 0.016 0.000 1.022 2 E CA 0.316 56.728 56.400 0.021 0.000 0.887 2 E CB 0.608 30.326 29.700 0.030 0.000 0.990 2 E HN 0.534 nan 8.360 nan 0.000 0.426 3 L N 2.495 123.725 121.223 0.012 0.000 2.333 3 L HA 0.597 4.936 4.340 -0.000 0.000 0.269 3 L C 0.502 177.390 176.870 0.029 0.000 1.010 3 L CA -0.649 54.198 54.840 0.011 0.000 0.818 3 L CB 2.096 44.155 42.059 -0.000 0.000 1.306 3 L HN 0.486 nan 8.230 nan 0.000 0.430 4 T N -0.508 114.072 114.554 0.043 0.000 2.626 4 T HA 0.661 5.011 4.350 -0.000 0.000 0.279 4 T C -0.841 173.891 174.700 0.054 0.000 0.983 4 T CA -0.117 62.014 62.100 0.051 0.000 1.059 4 T CB 1.992 70.901 68.868 0.070 0.000 1.396 4 T HN 0.796 nan 8.240 nan 0.000 0.519 5 T N -0.418 114.169 114.554 0.053 0.000 2.906 5 T HA 0.799 5.149 4.350 -0.000 0.000 0.295 5 T C -0.818 173.914 174.700 0.054 0.000 1.075 5 T CA -0.915 61.215 62.100 0.050 0.000 1.005 5 T CB 1.870 70.758 68.868 0.032 0.000 1.136 5 T HN 0.878 nan 8.240 nan 0.000 0.498 6 R N 0.171 120.701 120.500 0.050 0.000 2.740 6 R HA 0.654 4.993 4.340 -0.000 0.000 0.273 6 R C -1.558 174.758 176.300 0.026 0.000 0.998 6 R CA -0.605 55.519 56.100 0.039 0.000 0.900 6 R CB 2.025 32.355 30.300 0.050 0.000 1.223 6 R HN 0.688 nan 8.270 nan 0.000 0.466 7 T N 4.348 118.911 114.554 0.016 0.000 2.758 7 T HA 0.351 4.701 4.350 -0.000 0.000 0.285 7 T C -0.109 174.596 174.700 0.009 0.000 0.981 7 T CA -0.607 61.498 62.100 0.010 0.000 0.965 7 T CB 0.613 69.485 68.868 0.007 0.000 0.927 7 T HN 0.324 nan 8.240 nan 0.000 0.448 8 L N 6.643 127.869 121.223 0.004 0.000 2.410 8 L HA 0.290 4.629 4.340 -0.000 0.000 0.273 8 L C -1.694 175.173 176.870 -0.005 0.000 1.144 8 L CA -1.924 52.916 54.840 -0.000 0.000 0.863 8 L CB 0.204 42.252 42.059 -0.019 0.000 1.140 8 L HN 0.314 nan 8.230 nan 0.000 0.463 9 P HA 0.023 nan 4.420 nan 0.000 0.272 9 P C 0.212 177.498 177.300 -0.024 0.000 1.230 9 P CA -0.260 62.843 63.100 0.004 0.000 0.788 9 P CB 1.018 32.737 31.700 0.032 0.000 0.949 10 A N 2.796 125.606 122.820 -0.016 0.000 1.902 10 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 10 A C 1.495 179.074 177.584 -0.009 0.000 1.181 10 A CA 1.195 53.225 52.037 -0.011 0.000 0.623 10 A CB -0.669 18.328 19.000 -0.005 0.000 0.818 10 A HN 0.503 nan 8.150 nan 0.000 0.443 11 R N 1.274 121.747 120.500 -0.045 0.000 2.205 11 R HA 0.190 4.530 4.340 -0.000 0.000 0.342 11 R C -0.656 175.608 176.300 -0.060 0.000 1.058 11 R CA -0.305 55.755 56.100 -0.068 0.000 0.904 11 R CB 0.447 30.661 30.300 -0.143 0.000 1.089 11 R HN 0.279 nan 8.270 nan 0.000 0.471 12 K N 2.543 123.027 120.400 0.141 0.000 2.154 12 K HA 0.138 4.458 4.320 -0.000 0.000 0.264 12 K C -0.453 176.060 176.600 -0.146 0.000 1.008 12 K CA -0.458 55.767 56.287 -0.103 0.000 0.937 12 K CB 1.031 33.346 32.500 -0.309 0.000 1.002 12 K HN 0.543 nan 8.250 nan 0.000 0.469 13 H N 1.174 120.293 119.070 0.082 0.000 2.597 13 H HA 0.332 4.888 4.556 -0.000 0.000 0.303 13 H C -0.311 175.083 175.328 0.110 0.000 1.057 13 H CA -0.270 55.880 56.048 0.169 0.000 1.261 13 H CB 0.255 30.061 29.762 0.074 0.000 1.397 13 H HN 0.277 nan 8.280 nan 0.000 0.461 14 I N 2.424 123.162 120.570 0.281 0.000 2.354 14 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 14 I C 0.097 176.352 176.117 0.229 0.000 0.989 14 I CA -0.843 60.580 61.300 0.205 0.000 1.188 14 I CB 1.536 39.656 38.000 0.201 0.000 1.342 14 I HN 0.575 nan 8.210 nan 0.000 0.457 15 A N 7.903 130.790 122.820 0.112 0.000 2.276 15 A HA 0.801 5.121 4.320 -0.000 0.000 0.316 15 A C -0.662 176.940 177.584 0.029 0.000 1.229 15 A CA -0.440 51.641 52.037 0.073 0.000 0.851 15 A CB 0.466 19.446 19.000 -0.033 0.000 1.165 15 A HN 0.709 nan 8.150 nan 0.000 0.513 16 L N 3.457 124.698 121.223 0.030 0.000 2.319 16 L HA 0.597 4.937 4.340 -0.000 0.000 0.281 16 L C -0.965 175.878 176.870 -0.045 0.000 1.005 16 L CA -0.692 54.132 54.840 -0.026 0.000 0.828 16 L CB 1.666 43.737 42.059 0.019 0.000 1.227 16 L HN 0.422 nan 8.230 nan 0.000 0.415 17 V N 2.042 121.911 119.914 -0.076 0.000 2.709 17 V HA 0.892 5.012 4.120 -0.000 0.000 0.308 17 V C -0.341 175.845 176.094 0.154 0.000 1.062 17 V CA -0.550 61.730 62.300 -0.034 0.000 0.901 17 V CB 1.862 33.473 31.823 -0.352 0.000 1.003 17 V HN 0.824 nan 8.190 nan 0.000 0.425 18 A N 2.368 125.314 122.820 0.211 0.000 2.488 18 A HA 0.732 5.052 4.320 -0.000 0.000 0.298 18 A C -0.901 176.905 177.584 0.370 0.000 1.044 18 A CA -0.582 51.623 52.037 0.280 0.000 0.693 18 A CB 0.923 20.043 19.000 0.200 0.000 1.272 18 A HN 0.963 nan 8.150 nan 0.000 0.402 19 H N 0.832 120.109 119.070 0.345 0.000 2.607 19 H HA 0.074 4.630 4.556 -0.000 0.000 0.367 19 H C 0.297 175.773 175.328 0.246 0.000 1.181 19 H CA -0.571 55.656 56.048 0.298 0.000 1.402 19 H CB 1.036 30.955 29.762 0.261 0.000 1.474 19 H HN 0.775 nan 8.280 nan 0.000 0.596 20 D N 0.953 121.571 120.400 0.363 0.000 2.133 20 D HA -0.189 4.451 4.640 -0.000 0.000 0.192 20 D C 1.629 178.086 176.300 0.262 0.000 1.001 20 D CA 1.696 55.859 54.000 0.273 0.000 0.844 20 D CB -0.262 40.685 40.800 0.245 0.000 0.944 20 D HN 0.586 nan 8.370 nan 0.000 0.447 21 H N -1.472 117.679 119.070 0.135 0.000 2.545 21 H HA 0.089 4.645 4.556 -0.000 0.000 0.282 21 H C 1.460 176.842 175.328 0.090 0.000 1.020 21 H CA 0.382 56.485 56.048 0.091 0.000 1.243 21 H CB -0.012 29.788 29.762 0.063 0.000 1.377 21 H HN 0.184 nan 8.280 nan 0.000 0.581 22 C N -0.571 118.877 119.300 0.246 0.000 3.104 22 C HA 0.168 4.628 4.460 -0.000 0.000 0.284 22 C C 2.100 177.233 174.990 0.239 0.000 1.326 22 C CA -0.594 58.545 59.018 0.201 0.000 1.725 22 C CB -0.143 27.715 27.740 0.197 0.000 2.156 22 C HN 0.490 nan 8.230 nan 0.000 0.638 23 K N 1.228 121.749 120.400 0.201 0.000 2.057 23 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 23 K C 2.618 179.314 176.600 0.160 0.000 1.049 23 K CA 1.965 58.358 56.287 0.177 0.000 0.931 23 K CB -0.156 32.429 32.500 0.142 0.000 0.714 23 K HN 0.580 nan 8.250 nan 0.000 0.440 24 Q N 0.637 120.513 119.800 0.126 0.000 2.124 24 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 24 Q C 1.879 177.971 176.000 0.152 0.000 0.977 24 Q CA 2.003 57.873 55.803 0.111 0.000 0.850 24 Q CB -0.585 28.195 28.738 0.070 0.000 0.901 24 Q HN 0.246 nan 8.270 nan 0.000 0.429 25 M N -0.160 119.547 119.600 0.179 0.000 2.175 25 M HA 0.061 4.541 4.480 -0.000 0.000 0.264 25 M C 2.031 178.572 176.300 0.402 0.000 1.063 25 M CA 1.314 56.751 55.300 0.228 0.000 1.119 25 M CB -0.291 32.390 32.600 0.134 0.000 1.377 25 M HN 0.479 nan 8.290 nan 0.000 0.415 26 L N -0.497 120.979 121.223 0.422 0.000 2.056 26 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 26 L C 2.035 179.087 176.870 0.304 0.000 1.078 26 L CA 1.593 56.630 54.840 0.329 0.000 0.749 26 L CB -0.531 41.575 42.059 0.079 0.000 0.901 26 L HN 0.260 nan 8.230 nan 0.000 0.433 27 M N -0.967 118.767 119.600 0.223 0.000 2.065 27 M HA -0.198 4.282 4.480 -0.000 0.000 0.259 27 M C 2.421 178.829 176.300 0.179 0.000 1.069 27 M CA 1.895 57.297 55.300 0.170 0.000 1.110 27 M CB -1.486 31.187 32.600 0.122 0.000 1.328 27 M HN 0.273 nan 8.290 nan 0.000 0.405 28 S N -0.572 115.243 115.700 0.191 0.000 2.370 28 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 28 S C 1.513 176.235 174.600 0.204 0.000 1.033 28 S CA 1.354 59.649 58.200 0.159 0.000 1.011 28 S CB -0.564 62.727 63.200 0.151 0.000 0.852 28 S HN 0.622 nan 8.310 nan 0.000 0.457 29 W N 2.145 123.535 121.300 0.149 0.000 2.358 29 W HA -0.142 4.518 4.660 -0.000 0.000 0.303 29 W C 2.006 178.657 176.519 0.220 0.000 1.208 29 W CA 1.020 58.497 57.345 0.220 0.000 1.274 29 W CB -0.498 29.138 29.460 0.293 0.000 1.138 29 W HN 0.000 nan 8.180 nan 0.000 0.515 30 V N 0.696 120.791 119.914 0.303 0.000 2.307 30 V HA -0.294 3.826 4.120 -0.000 0.000 0.245 30 V C 2.105 178.182 176.094 -0.029 0.000 1.045 30 V CA 2.405 64.768 62.300 0.105 0.000 1.024 30 V CB -0.886 31.047 31.823 0.183 0.000 0.651 30 V HN 0.163 nan 8.190 nan 0.000 0.449 31 E N -0.122 120.080 120.200 0.004 0.000 2.077 31 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 31 E C 2.382 178.912 176.600 -0.117 0.000 0.989 31 E CA 1.389 57.767 56.400 -0.037 0.000 0.800 31 E CB -0.225 29.470 29.700 -0.007 0.000 0.746 31 E HN 0.456 nan 8.360 nan 0.000 0.452 32 R N 0.188 120.576 120.500 -0.186 0.000 2.193 32 R HA -0.127 4.213 4.340 -0.000 0.000 0.229 32 R C 1.133 177.088 176.300 -0.575 0.000 1.110 32 R CA 1.265 57.148 56.100 -0.360 0.000 0.988 32 R CB 0.107 30.162 30.300 -0.409 0.000 0.871 32 R HN 0.282 nan 8.270 nan 0.000 0.458 33 H N -1.007 117.844 119.070 -0.364 0.000 2.674 33 H HA 0.042 4.598 4.556 -0.000 0.000 0.274 33 H C 1.014 176.193 175.328 -0.248 0.000 1.121 33 H CA -0.044 55.771 56.048 -0.389 0.000 1.132 33 H CB 0.678 30.014 29.762 -0.710 0.000 1.606 33 H HN 0.355 nan 8.280 nan 0.000 0.558 34 Q N 1.797 121.541 119.800 -0.093 0.000 2.118 34 Q HA -0.143 4.197 4.340 -0.000 0.000 0.211 34 Q C -0.910 175.078 176.000 -0.020 0.000 0.998 34 Q CA 2.140 57.916 55.803 -0.044 0.000 0.872 34 Q CB -0.369 28.346 28.738 -0.039 0.000 0.925 34 Q HN 0.279 nan 8.270 nan 0.000 0.414 35 P HA -0.189 nan 4.420 nan 0.000 0.216 35 P C 1.160 178.468 177.300 0.014 0.000 1.153 35 P CA 1.041 64.132 63.100 -0.015 0.000 0.858 35 P CB -0.100 31.582 31.700 -0.029 0.000 0.789 36 L N -1.245 119.993 121.223 0.026 0.000 2.095 36 L HA 0.003 4.343 4.340 -0.000 0.000 0.204 36 L C 2.122 179.105 176.870 0.189 0.000 1.080 36 L CA 1.559 56.452 54.840 0.089 0.000 0.759 36 L CB -1.454 40.633 42.059 0.046 0.000 0.914 36 L HN -0.136 nan 8.230 nan 0.000 0.439 37 L N -0.513 120.780 121.223 0.116 0.000 2.191 37 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 37 L C 2.337 179.309 176.870 0.170 0.000 1.103 37 L CA 1.123 56.068 54.840 0.175 0.000 0.769 37 L CB -0.479 41.621 42.059 0.069 0.000 0.908 37 L HN 0.359 nan 8.230 nan 0.000 0.438 38 E N -0.391 119.860 120.200 0.086 0.000 2.333 38 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 38 E C 1.877 178.482 176.600 0.009 0.000 1.007 38 E CA 0.547 56.971 56.400 0.040 0.000 0.845 38 E CB 0.226 29.933 29.700 0.012 0.000 0.766 38 E HN 0.404 nan 8.360 nan 0.000 0.507 39 Q N -0.476 119.322 119.800 -0.004 0.000 2.425 39 Q HA 0.038 4.378 4.340 -0.000 0.000 0.204 39 Q C 0.244 175.999 176.000 -0.409 0.000 0.933 39 Q CA 0.640 56.325 55.803 -0.197 0.000 0.939 39 Q CB 0.404 28.983 28.738 -0.266 0.000 1.044 39 Q HN 0.415 nan 8.270 nan 0.000 0.513 40 H N -1.206 117.880 119.070 0.027 0.000 2.824 40 H HA 0.444 5.000 4.556 -0.000 0.000 0.345 40 H C -0.473 174.846 175.328 -0.016 0.000 1.252 40 H CA -1.015 55.031 56.048 -0.003 0.000 1.246 40 H CB 1.553 31.349 29.762 0.055 0.000 1.908 40 H HN -0.256 nan 8.280 nan 0.000 0.601 41 V N 2.820 122.794 119.914 0.100 0.000 2.383 41 V HA 0.218 4.338 4.120 -0.000 0.000 0.275 41 V C 0.278 176.457 176.094 0.142 0.000 1.036 41 V CA -0.536 61.802 62.300 0.064 0.000 0.889 41 V CB 0.713 32.589 31.823 0.088 0.000 0.985 41 V HN 0.294 nan 8.190 nan 0.000 0.459 42 L N 5.607 126.840 121.223 0.017 0.000 2.309 42 L HA 0.628 4.968 4.340 -0.000 0.000 0.282 42 L C -0.955 175.844 176.870 -0.117 0.000 1.036 42 L CA -0.529 54.346 54.840 0.058 0.000 0.806 42 L CB 1.143 43.234 42.059 0.054 0.000 1.220 42 L HN 0.514 nan 8.230 nan 0.000 0.429 43 Y N 1.167 121.499 120.300 0.053 0.000 2.536 43 Y HA 0.820 5.370 4.550 -0.000 0.000 0.347 43 Y C 0.091 175.996 175.900 0.010 0.000 1.000 43 Y CA -0.746 57.370 58.100 0.027 0.000 1.051 43 Y CB 2.334 40.805 38.460 0.018 0.000 1.259 43 Y HN 0.660 nan 8.280 nan 0.000 0.468 44 A N 0.126 123.035 122.820 0.149 0.000 2.601 44 A HA 0.684 5.004 4.320 -0.000 0.000 0.291 44 A C -0.674 176.939 177.584 0.049 0.000 1.075 44 A CA -0.694 51.387 52.037 0.073 0.000 0.671 44 A CB 0.524 19.557 19.000 0.055 0.000 1.277 44 A HN 0.699 nan 8.150 nan 0.000 0.417 45 T N -0.674 113.893 114.554 0.022 0.000 2.788 45 T HA 0.480 4.830 4.350 -0.000 0.000 0.287 45 T C 1.611 176.330 174.700 0.031 0.000 1.007 45 T CA 0.213 62.324 62.100 0.018 0.000 1.005 45 T CB 0.779 69.655 68.868 0.013 0.000 1.012 45 T HN 1.810 nan 8.240 nan 0.000 0.530 46 G N 1.249 110.065 108.800 0.026 0.000 2.764 46 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 46 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 46 G C 1.487 176.407 174.900 0.033 0.000 1.259 46 G CA 1.777 46.892 45.100 0.025 0.000 0.793 46 G HN 0.824 nan 8.290 nan 0.000 0.633 47 T N 0.401 114.980 114.554 0.042 0.000 2.708 47 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 47 T C 2.533 177.267 174.700 0.057 0.000 1.037 47 T CA 1.923 64.052 62.100 0.049 0.000 1.146 47 T CB -0.844 68.061 68.868 0.060 0.000 0.865 47 T HN 0.317 nan 8.240 nan 0.000 0.435 48 T N 1.502 116.098 114.554 0.069 0.000 2.635 48 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 48 T C 2.321 177.054 174.700 0.055 0.000 1.040 48 T CA 1.575 63.718 62.100 0.071 0.000 1.156 48 T CB -1.081 67.831 68.868 0.074 0.000 0.863 48 T HN 0.554 nan 8.240 nan 0.000 0.430 49 G N 1.766 110.593 108.800 0.046 0.000 2.440 49 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 49 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 49 G C 1.637 176.555 174.900 0.030 0.000 1.154 49 G CA 0.703 45.825 45.100 0.036 0.000 0.767 49 G HN 0.448 nan 8.290 nan 0.000 0.552 50 N N 0.228 118.946 118.700 0.029 0.000 2.188 50 N HA 0.002 4.742 4.740 -0.000 0.000 0.184 50 N C 2.348 177.875 175.510 0.028 0.000 1.018 50 N CA 0.716 53.780 53.050 0.024 0.000 0.858 50 N CB -0.121 38.379 38.487 0.022 0.000 0.989 50 N HN 0.288 nan 8.380 nan 0.000 0.426 51 L N 0.913 122.159 121.223 0.038 0.000 2.046 51 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 51 L C 2.311 179.206 176.870 0.042 0.000 1.077 51 L CA 0.862 55.727 54.840 0.041 0.000 0.747 51 L CB -0.401 41.690 42.059 0.053 0.000 0.896 51 L HN 0.097 nan 8.230 nan 0.000 0.432 52 I N -0.054 120.544 120.570 0.047 0.000 2.113 52 I HA -0.319 3.851 4.170 -0.000 0.000 0.238 52 I C 2.868 179.006 176.117 0.034 0.000 1.070 52 I CA 1.817 63.146 61.300 0.049 0.000 1.332 52 I CB -0.348 37.686 38.000 0.056 0.000 1.044 52 I HN 0.354 nan 8.210 nan 0.000 0.402 53 S N 1.184 116.899 115.700 0.025 0.000 2.382 53 S HA -0.235 4.235 4.470 -0.000 0.000 0.228 53 S C 2.417 177.025 174.600 0.014 0.000 1.027 53 S CA 1.383 59.592 58.200 0.015 0.000 0.991 53 S CB -0.910 62.293 63.200 0.006 0.000 0.823 53 S HN 0.472 nan 8.310 nan 0.000 0.469 54 R N 1.131 121.642 120.500 0.017 0.000 2.148 54 R HA 0.428 4.768 4.340 -0.000 0.000 0.227 54 R C 2.487 178.796 176.300 0.016 0.000 1.103 54 R CA 1.635 57.744 56.100 0.015 0.000 0.983 54 R CB -1.613 28.697 30.300 0.017 0.000 0.874 54 R HN 0.787 nan 8.270 nan 0.000 0.451 55 A N -0.062 122.770 122.820 0.021 0.000 1.997 55 A HA 0.044 4.364 4.320 -0.000 0.000 0.212 55 A C 2.340 179.934 177.584 0.017 0.000 1.178 55 A CA 1.735 53.785 52.037 0.021 0.000 0.698 55 A CB 0.024 19.042 19.000 0.030 0.000 0.842 55 A HN 0.623 nan 8.150 nan 0.000 0.458 56 T N -5.533 109.032 114.554 0.017 0.000 3.001 56 T HA 0.405 4.755 4.350 -0.000 0.000 0.251 56 T C 1.440 176.144 174.700 0.007 0.000 1.040 56 T CA 1.172 63.279 62.100 0.012 0.000 0.985 56 T CB 0.287 69.165 68.868 0.017 0.000 1.011 56 T HN 1.602 nan 8.240 nan 0.000 0.509 57 G N 1.668 110.472 108.800 0.007 0.000 2.189 57 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 57 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 57 G C 0.074 174.974 174.900 0.000 0.000 0.975 57 G CA 0.561 45.662 45.100 0.002 0.000 0.644 57 G HN 0.603 nan 8.290 nan 0.000 0.537 58 M N 0.504 120.106 119.600 0.004 0.000 2.241 58 M HA 0.163 4.643 4.480 -0.000 0.000 0.335 58 M C 0.839 177.137 176.300 -0.005 0.000 1.122 58 M CA -0.215 55.087 55.300 0.003 0.000 1.164 58 M CB 0.494 33.102 32.600 0.014 0.000 1.459 58 M HN 0.275 nan 8.290 nan 0.000 0.461 59 N N 1.886 120.577 118.700 -0.014 0.000 2.408 59 N HA 0.307 5.047 4.740 -0.000 0.000 0.257 59 N C -1.922 173.559 175.510 -0.048 0.000 1.064 59 N CA -0.235 52.797 53.050 -0.031 0.000 0.952 59 N CB 0.765 39.229 38.487 -0.039 0.000 1.093 59 N HN 0.311 nan 8.380 nan 0.000 0.490 60 V N 3.621 123.505 119.914 -0.050 0.000 2.487 60 V HA 0.249 4.369 4.120 -0.000 0.000 0.298 60 V C -0.167 175.867 176.094 -0.100 0.000 1.028 60 V CA -1.140 61.119 62.300 -0.069 0.000 0.860 60 V CB 1.625 33.438 31.823 -0.017 0.000 0.991 60 V HN 0.649 nan 8.190 nan 0.000 0.427 61 N N 3.913 122.494 118.700 -0.199 0.000 2.448 61 N HA 0.346 5.086 4.740 -0.000 0.000 0.250 61 N C 0.121 175.608 175.510 -0.039 0.000 1.136 61 N CA 0.038 52.981 53.050 -0.178 0.000 0.953 61 N CB 1.605 39.844 38.487 -0.413 0.000 1.251 61 N HN 0.853 nan 8.380 nan 0.000 0.502 62 A N 3.619 126.433 122.820 -0.010 0.000 2.363 62 A HA 0.490 4.810 4.320 -0.000 0.000 0.270 62 A C 0.753 178.356 177.584 0.033 0.000 1.121 62 A CA -0.361 51.689 52.037 0.021 0.000 0.800 62 A CB 0.639 19.647 19.000 0.013 0.000 1.052 62 A HN 0.526 nan 8.150 nan 0.000 0.493 63 M N 1.621 121.245 119.600 0.041 0.000 2.634 63 M HA 0.460 4.940 4.480 -0.000 0.000 0.251 63 M C -0.004 176.306 176.300 0.016 0.000 1.092 63 M CA -0.522 54.797 55.300 0.031 0.000 1.015 63 M CB -0.160 32.459 32.600 0.031 0.000 1.427 63 M HN 0.497 nan 8.290 nan 0.000 0.580 64 L N 0.541 121.768 121.223 0.007 0.000 2.472 64 L HA 0.141 4.481 4.340 -0.000 0.000 0.260 64 L C 0.920 177.790 176.870 -0.001 0.000 1.209 64 L CA -0.152 54.688 54.840 0.001 0.000 0.817 64 L CB 0.751 42.807 42.059 -0.006 0.000 1.106 64 L HN 0.695 nan 8.230 nan 0.000 0.479 65 S N 0.577 116.274 115.700 -0.005 0.000 2.573 65 S HA 0.070 4.540 4.470 -0.000 0.000 0.277 65 S C 1.267 175.852 174.600 -0.025 0.000 1.346 65 S CA 0.088 58.284 58.200 -0.006 0.000 1.034 65 S CB 1.178 64.368 63.200 -0.016 0.000 0.879 65 S HN 0.754 nan 8.310 nan 0.000 0.528 66 G N 4.404 113.197 108.800 -0.011 0.000 2.491 66 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.218 66 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.218 66 G C -1.083 173.726 174.900 -0.151 0.000 1.180 66 G CA 0.960 46.055 45.100 -0.008 0.000 0.774 66 G HN 0.661 nan 8.290 nan 0.000 0.562 67 P HA -0.030 nan 4.420 nan 0.000 0.219 67 P C 1.750 178.958 177.300 -0.153 0.000 1.146 67 P CA 1.020 63.862 63.100 -0.431 0.000 0.808 67 P CB 0.049 31.497 31.700 -0.420 0.000 0.779 68 M N -2.554 116.987 119.600 -0.098 0.000 2.495 68 M HA 0.340 4.820 4.480 -0.000 0.000 0.237 68 M C 1.213 177.496 176.300 -0.028 0.000 1.131 68 M CA 0.730 56.001 55.300 -0.049 0.000 1.032 68 M CB -0.622 31.956 32.600 -0.036 0.000 1.513 68 M HN 0.152 nan 8.290 nan 0.000 0.488 69 G N -0.707 108.079 108.800 -0.024 0.000 2.260 69 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.179 69 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.179 69 G C 1.000 175.894 174.900 -0.009 0.000 1.002 69 G CA -0.001 45.094 45.100 -0.008 0.000 0.677 69 G HN 0.461 nan 8.290 nan 0.000 0.486 70 G N 0.834 109.626 108.800 -0.012 0.000 2.442 70 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.219 70 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.219 70 G C 1.217 176.099 174.900 -0.031 0.000 1.141 70 G CA 1.824 46.915 45.100 -0.016 0.000 0.763 70 G HN 0.433 nan 8.290 nan 0.000 0.554 71 D N 0.292 120.683 120.400 -0.015 0.000 2.178 71 D HA -0.062 4.578 4.640 -0.000 0.000 0.202 71 D C 2.649 178.921 176.300 -0.047 0.000 0.974 71 D CA 0.777 54.748 54.000 -0.048 0.000 0.841 71 D CB -0.161 40.658 40.800 0.033 0.000 0.953 71 D HN 0.417 nan 8.370 nan 0.000 0.478 72 Q N 0.061 119.851 119.800 -0.018 0.000 2.245 72 Q HA -0.041 4.299 4.340 -0.000 0.000 0.201 72 Q C 2.116 178.091 176.000 -0.041 0.000 0.955 72 Q CA 0.530 56.320 55.803 -0.021 0.000 0.870 72 Q CB 0.056 28.791 28.738 -0.005 0.000 0.945 72 Q HN 0.411 nan 8.270 nan 0.000 0.461 73 Q N -0.009 119.766 119.800 -0.043 0.000 2.046 73 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 73 Q C 2.234 178.185 176.000 -0.081 0.000 0.975 73 Q CA 1.387 57.160 55.803 -0.051 0.000 0.836 73 Q CB 0.057 28.775 28.738 -0.034 0.000 0.896 73 Q HN 0.195 nan 8.270 nan 0.000 0.428 74 V N 0.362 120.222 119.914 -0.090 0.000 2.295 74 V HA -0.203 3.916 4.120 -0.000 0.000 0.246 74 V C 2.244 178.260 176.094 -0.130 0.000 1.049 74 V CA 1.968 64.193 62.300 -0.126 0.000 1.024 74 V CB -1.198 30.537 31.823 -0.146 0.000 0.648 74 V HN 0.539 nan 8.190 nan 0.000 0.447 75 G N -0.327 108.415 108.800 -0.098 0.000 2.440 75 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 75 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 75 G C 1.765 176.608 174.900 -0.095 0.000 1.154 75 G CA 1.153 46.210 45.100 -0.071 0.000 0.767 75 G HN 0.615 nan 8.290 nan 0.000 0.552 76 A N 0.564 123.323 122.820 -0.102 0.000 1.902 76 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 76 A C 2.448 179.915 177.584 -0.195 0.000 1.181 76 A CA 1.281 53.241 52.037 -0.127 0.000 0.623 76 A CB -0.416 18.525 19.000 -0.099 0.000 0.818 76 A HN 0.355 nan 8.150 nan 0.000 0.443 77 L N -0.632 120.471 121.223 -0.199 0.000 2.046 77 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 77 L C 2.510 179.195 176.870 -0.309 0.000 1.077 77 L CA 1.284 55.968 54.840 -0.260 0.000 0.747 77 L CB -0.547 41.337 42.059 -0.293 0.000 0.896 77 L HN 0.389 nan 8.230 nan 0.000 0.432 78 I N -0.202 120.206 120.570 -0.270 0.000 2.179 78 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 78 I C 2.782 178.584 176.117 -0.526 0.000 1.088 78 I CA 1.739 62.871 61.300 -0.281 0.000 1.357 78 I CB -0.283 37.634 38.000 -0.137 0.000 1.051 78 I HN 0.359 nan 8.210 nan 0.000 0.409 79 S N 0.009 115.368 115.700 -0.568 0.000 2.447 79 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 79 S C 1.592 175.601 174.600 -0.985 0.000 1.006 79 S CA 0.936 58.513 58.200 -1.040 0.000 0.957 79 S CB -0.403 62.572 63.200 -0.375 0.000 0.773 79 S HN 0.500 nan 8.310 nan 0.000 0.507 80 E N 0.732 120.576 120.200 -0.593 0.000 2.489 80 E HA 0.285 4.635 4.350 -0.000 0.000 0.193 80 E C 1.085 177.421 176.600 -0.440 0.000 1.057 80 E CA 0.154 56.276 56.400 -0.465 0.000 0.866 80 E CB -0.141 29.372 29.700 -0.312 0.000 0.916 80 E HN 0.708 nan 8.360 nan 0.000 0.500 81 G N 1.999 110.496 108.800 -0.506 0.000 2.147 81 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.244 81 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.244 81 G C 0.710 175.437 174.900 -0.287 0.000 1.005 81 G CA 0.552 45.433 45.100 -0.364 0.000 0.713 81 G HN 0.260 nan 8.290 nan 0.000 0.515 82 K N -0.812 119.391 120.400 -0.329 0.000 2.374 82 K HA 0.342 4.662 4.320 -0.000 0.000 0.196 82 K C 0.579 176.925 176.600 -0.424 0.000 1.023 82 K CA 0.144 56.199 56.287 -0.386 0.000 1.103 82 K CB 0.740 33.014 32.500 -0.378 0.000 0.848 82 K HN 0.350 nan 8.250 nan 0.000 0.528 83 I N 1.290 121.680 120.570 -0.301 0.000 2.465 83 I HA 0.105 4.275 4.170 -0.000 0.000 0.291 83 I C 0.008 176.072 176.117 -0.089 0.000 1.014 83 I CA -0.217 60.952 61.300 -0.218 0.000 1.093 83 I CB 1.909 39.762 38.000 -0.245 0.000 1.267 83 I HN -0.008 nan 8.210 nan 0.000 0.431 84 D N 4.052 124.453 120.400 0.001 0.000 2.423 84 D HA 0.153 4.793 4.640 -0.000 0.000 0.212 84 D C 0.134 176.443 176.300 0.015 0.000 1.060 84 D CA 0.778 54.785 54.000 0.011 0.000 0.872 84 D CB 1.842 42.656 40.800 0.023 0.000 1.012 84 D HN 0.159 nan 8.370 nan 0.000 0.503 85 V N 1.561 121.493 119.914 0.031 0.000 2.851 85 V HA 0.328 4.448 4.120 -0.000 0.000 0.307 85 V C -1.301 174.829 176.094 0.059 0.000 1.129 85 V CA -0.969 61.372 62.300 0.068 0.000 0.932 85 V CB 3.044 34.941 31.823 0.123 0.000 1.024 85 V HN -0.071 nan 8.190 nan 0.000 0.426 86 L N 5.785 127.045 121.223 0.061 0.000 2.349 86 L HA 0.690 5.030 4.340 -0.000 0.000 0.278 86 L C -1.062 175.835 176.870 0.045 0.000 0.996 86 L CA -0.095 54.769 54.840 0.040 0.000 0.825 86 L CB 1.454 43.539 42.059 0.042 0.000 1.243 86 L HN 0.483 nan 8.230 nan 0.000 0.412 87 I N 6.471 127.030 120.570 -0.020 0.000 2.371 87 I HA 0.270 4.440 4.170 -0.000 0.000 0.282 87 I C -0.810 175.270 176.117 -0.062 0.000 1.031 87 I CA -0.104 61.109 61.300 -0.144 0.000 1.180 87 I CB 0.476 38.234 38.000 -0.403 0.000 1.336 87 I HN 0.605 nan 8.210 nan 0.000 0.467 88 F N 6.515 126.424 119.950 -0.069 0.000 2.359 88 F HA 0.444 4.971 4.527 -0.000 0.000 0.369 88 F C -0.547 175.403 175.800 0.249 0.000 1.084 88 F CA -0.723 57.297 58.000 0.034 0.000 1.096 88 F CB 0.821 39.870 39.000 0.083 0.000 1.335 88 F HN 0.255 nan 8.300 nan 0.000 0.457 89 F N 7.216 127.261 119.950 0.158 0.000 2.499 89 F HA 0.099 4.626 4.527 -0.000 0.000 0.353 89 F C 0.256 175.919 175.800 -0.228 0.000 1.196 89 F CA -0.888 57.047 58.000 -0.109 0.000 1.244 89 F CB 0.163 39.119 39.000 -0.073 0.000 1.577 89 F HN 0.457 nan 8.300 nan 0.000 0.614 90 W N 2.372 123.359 121.300 -0.522 0.000 2.303 90 W HA 0.278 4.938 4.660 -0.000 0.000 0.334 90 W C -0.589 175.798 176.519 -0.220 0.000 1.197 90 W CA -1.024 55.828 57.345 -0.822 0.000 1.262 90 W CB 0.450 29.180 29.460 -1.217 0.000 1.153 90 W HN 0.235 nan 8.180 nan 0.000 0.596 91 D N 4.108 124.694 120.400 0.311 0.000 2.352 91 D HA 0.141 4.781 4.640 -0.000 0.000 0.245 91 D C -1.290 174.998 176.300 -0.021 0.000 1.224 91 D CA -2.253 51.798 54.000 0.085 0.000 0.879 91 D CB 1.330 42.240 40.800 0.182 0.000 1.057 91 D HN 0.114 nan 8.370 nan 0.000 0.491 92 P HA 0.075 nan 4.420 nan 0.000 0.249 92 P C 0.650 177.885 177.300 -0.109 0.000 1.229 92 P CA 0.234 63.131 63.100 -0.339 0.000 0.788 92 P CB 0.341 31.650 31.700 -0.652 0.000 1.072 93 L N -1.258 119.907 121.223 -0.098 0.000 3.122 93 L HA 0.364 4.704 4.340 -0.000 0.000 0.274 93 L C 0.031 176.849 176.870 -0.086 0.000 1.222 93 L CA 0.032 54.827 54.840 -0.075 0.000 1.028 93 L CB 0.043 42.055 42.059 -0.079 0.000 1.386 93 L HN -0.120 nan 8.230 nan 0.000 0.578 94 N N 0.686 119.340 118.700 -0.076 0.000 2.324 94 N HA 0.451 5.191 4.740 -0.000 0.000 0.285 94 N C -0.934 174.546 175.510 -0.051 0.000 1.076 94 N CA -0.268 52.714 53.050 -0.114 0.000 0.864 94 N CB 2.703 41.026 38.487 -0.272 0.000 1.632 94 N HN -0.047 nan 8.380 nan 0.000 0.478 95 A N 1.325 124.117 122.820 -0.047 0.000 2.362 95 A HA 0.527 4.847 4.320 -0.000 0.000 0.276 95 A C 0.335 177.886 177.584 -0.055 0.000 1.153 95 A CA -0.445 51.573 52.037 -0.032 0.000 0.813 95 A CB 0.029 19.017 19.000 -0.019 0.000 1.081 95 A HN 0.387 nan 8.150 nan 0.000 0.507 96 V N 1.574 121.438 119.914 -0.084 0.000 2.547 96 V HA 0.524 4.644 4.120 -0.000 0.000 0.299 96 V C -1.639 174.439 176.094 -0.027 0.000 1.040 96 V CA -1.679 60.558 62.300 -0.104 0.000 0.913 96 V CB 1.267 32.874 31.823 -0.360 0.000 0.992 96 V HN 0.711 nan 8.190 nan 0.000 0.449 97 P HA -0.166 nan 4.420 nan 0.000 0.218 97 P C 0.761 178.148 177.300 0.144 0.000 1.148 97 P CA 1.602 64.766 63.100 0.106 0.000 0.822 97 P CB -0.221 31.545 31.700 0.110 0.000 0.784 98 H N -1.231 117.839 119.070 -0.000 0.000 2.704 98 H HA 0.242 4.798 4.556 -0.000 0.000 0.315 98 H C 0.771 176.120 175.328 0.034 0.000 1.117 98 H CA -0.360 55.702 56.048 0.022 0.000 1.129 98 H CB -0.943 28.844 29.762 0.041 0.000 1.439 98 H HN 0.048 nan 8.280 nan 0.000 0.528 99 D N 2.247 122.581 120.400 -0.111 0.000 2.133 99 D HA -0.111 4.528 4.640 -0.000 0.000 0.195 99 D C -0.482 175.770 176.300 -0.080 0.000 0.997 99 D CA 1.026 54.946 54.000 -0.133 0.000 0.840 99 D CB -0.342 40.401 40.800 -0.094 0.000 0.947 99 D HN 0.314 nan 8.370 nan 0.000 0.452 100 P HA -0.094 nan 4.420 nan 0.000 0.217 100 P C 0.653 177.955 177.300 0.004 0.000 1.150 100 P CA 1.360 64.451 63.100 -0.015 0.000 0.832 100 P CB -0.040 31.663 31.700 0.005 0.000 0.787 101 D N -0.308 120.120 120.400 0.046 0.000 2.117 101 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 101 D C 2.074 178.422 176.300 0.079 0.000 0.987 101 D CA 0.831 54.879 54.000 0.081 0.000 0.829 101 D CB -0.961 39.941 40.800 0.170 0.000 0.961 101 D HN -0.029 nan 8.370 nan 0.000 0.460 102 V N 0.488 120.439 119.914 0.063 0.000 2.261 102 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 102 V C 2.176 178.259 176.094 -0.019 0.000 1.047 102 V CA 1.631 63.992 62.300 0.103 0.000 1.015 102 V CB -0.357 31.439 31.823 -0.046 0.000 0.642 102 V HN 0.058 nan 8.190 nan 0.000 0.446 103 K N 0.497 120.827 120.400 -0.116 0.000 2.097 103 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 103 K C 2.156 178.721 176.600 -0.058 0.000 1.049 103 K CA 1.447 57.652 56.287 -0.138 0.000 0.933 103 K CB -0.856 31.565 32.500 -0.133 0.000 0.717 103 K HN 0.480 nan 8.250 nan 0.000 0.442 104 A N 0.450 123.258 122.820 -0.020 0.000 1.898 104 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 104 A C 2.044 179.638 177.584 0.016 0.000 1.181 104 A CA 1.254 53.291 52.037 0.000 0.000 0.620 104 A CB -0.575 18.431 19.000 0.011 0.000 0.819 104 A HN 0.248 nan 8.150 nan 0.000 0.442 105 L N -0.153 121.089 121.223 0.031 0.000 2.017 105 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 105 L C 2.213 179.120 176.870 0.060 0.000 1.073 105 L CA 1.705 56.566 54.840 0.033 0.000 0.745 105 L CB -0.606 41.459 42.059 0.010 0.000 0.894 105 L HN 0.388 nan 8.230 nan 0.000 0.432 106 L N -0.794 120.472 121.223 0.071 0.000 2.141 106 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 106 L C 2.776 179.659 176.870 0.022 0.000 1.094 106 L CA 1.174 56.047 54.840 0.054 0.000 0.763 106 L CB -0.533 41.506 42.059 -0.033 0.000 0.908 106 L HN 0.320 nan 8.230 nan 0.000 0.437 107 R N 0.481 120.982 120.500 0.002 0.000 2.075 107 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 107 R C 2.321 178.626 176.300 0.008 0.000 1.126 107 R CA 1.210 57.305 56.100 -0.009 0.000 0.963 107 R CB -0.103 30.185 30.300 -0.019 0.000 0.858 107 R HN 0.327 nan 8.270 nan 0.000 0.435 108 L N 0.192 121.443 121.223 0.046 0.000 2.056 108 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 108 L C 2.564 179.534 176.870 0.167 0.000 1.078 108 L CA 1.241 56.153 54.840 0.120 0.000 0.749 108 L CB -0.471 41.677 42.059 0.149 0.000 0.901 108 L HN 0.324 nan 8.230 nan 0.000 0.433 109 A N -0.822 122.066 122.820 0.115 0.000 2.019 109 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 109 A C 2.257 179.897 177.584 0.093 0.000 1.164 109 A CA 2.144 54.251 52.037 0.117 0.000 0.644 109 A CB -0.635 18.421 19.000 0.092 0.000 0.805 109 A HN 0.394 nan 8.150 nan 0.000 0.449 110 T N -0.694 113.888 114.554 0.047 0.000 2.809 110 T HA -0.061 4.289 4.350 -0.000 0.000 0.260 110 T C 1.897 176.573 174.700 -0.041 0.000 1.039 110 T CA 1.339 63.444 62.100 0.009 0.000 1.141 110 T CB -0.345 68.517 68.868 -0.009 0.000 0.869 110 T HN 0.140 nan 8.240 nan 0.000 0.437 111 V N -0.014 119.840 119.914 -0.101 0.000 2.287 111 V HA -0.167 3.952 4.120 -0.000 0.000 0.248 111 V C 1.788 177.647 176.094 -0.392 0.000 1.053 111 V CA 1.422 63.547 62.300 -0.292 0.000 1.027 111 V CB -0.627 30.940 31.823 -0.427 0.000 0.646 111 V HN 0.637 nan 8.190 nan 0.000 0.447 112 W N -0.499 120.776 121.300 -0.042 0.000 3.292 112 W HA 0.237 4.897 4.660 -0.000 0.000 0.263 112 W C 1.182 177.685 176.519 -0.027 0.000 1.318 112 W CA 0.187 57.507 57.345 -0.043 0.000 1.663 112 W CB -0.480 28.945 29.460 -0.058 0.000 1.114 112 W HN 0.353 nan 8.180 nan 0.000 0.706 113 N N 1.509 120.275 118.700 0.109 0.000 2.705 113 N HA -0.224 4.516 4.740 -0.000 0.000 0.255 113 N C -0.620 174.950 175.510 0.100 0.000 1.008 113 N CA 1.163 54.261 53.050 0.081 0.000 0.742 113 N CB -1.425 37.094 38.487 0.054 0.000 0.906 113 N HN 0.395 nan 8.380 nan 0.000 0.541 114 I N -3.015 117.619 120.570 0.107 0.000 2.648 114 I HA 0.729 4.899 4.170 -0.000 0.000 0.304 114 I C -2.066 174.100 176.117 0.082 0.000 1.009 114 I CA -2.535 58.817 61.300 0.086 0.000 1.114 114 I CB 1.566 39.612 38.000 0.075 0.000 1.293 114 I HN -0.158 nan 8.210 nan 0.000 0.449 115 P HA 0.158 nan 4.420 nan 0.000 0.263 115 P C -0.974 176.387 177.300 0.101 0.000 1.195 115 P CA 0.035 63.196 63.100 0.102 0.000 0.762 115 P CB 0.669 32.449 31.700 0.132 0.000 0.799 116 V N 2.576 122.549 119.914 0.098 0.000 2.709 116 V HA 0.757 4.877 4.120 -0.000 0.000 0.308 116 V C -0.158 175.997 176.094 0.101 0.000 1.062 116 V CA -0.895 61.467 62.300 0.103 0.000 0.901 116 V CB 1.984 33.872 31.823 0.109 0.000 1.003 116 V HN 0.602 nan 8.190 nan 0.000 0.425 117 A N 2.106 124.989 122.820 0.104 0.000 2.343 117 A HA 0.728 5.048 4.320 -0.000 0.000 0.308 117 A C 0.451 178.139 177.584 0.173 0.000 1.092 117 A CA 0.110 52.206 52.037 0.098 0.000 0.751 117 A CB 1.605 20.631 19.000 0.044 0.000 1.203 117 A HN 1.042 nan 8.150 nan 0.000 0.452 118 T N -1.416 113.220 114.554 0.137 0.000 3.044 118 T HA 0.264 4.614 4.350 -0.000 0.000 0.260 118 T C 0.189 174.818 174.700 -0.118 0.000 1.019 118 T CA 0.259 62.439 62.100 0.133 0.000 0.921 118 T CB -0.614 68.359 68.868 0.175 0.000 1.053 118 T HN 0.837 nan 8.240 nan 0.000 0.533 119 N N -0.813 117.774 118.700 -0.189 0.000 2.708 119 N HA 0.373 5.113 4.740 -0.000 0.000 0.257 119 N C 0.501 175.727 175.510 -0.473 0.000 1.373 119 N CA -0.922 51.796 53.050 -0.552 0.000 0.843 119 N CB 1.165 39.419 38.487 -0.389 0.000 1.503 119 N HN -0.183 nan 8.380 nan 0.000 0.504 120 V N 0.177 119.724 119.914 -0.611 0.000 2.332 120 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 120 V C 2.460 178.556 176.094 0.003 0.000 1.055 120 V CA 2.726 64.884 62.300 -0.236 0.000 1.038 120 V CB -1.398 30.356 31.823 -0.115 0.000 0.651 120 V HN 0.873 nan 8.190 nan 0.000 0.450 121 A N -0.127 122.682 122.820 -0.019 0.000 1.883 121 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 121 A C 2.400 180.062 177.584 0.130 0.000 1.186 121 A CA 2.681 54.771 52.037 0.088 0.000 0.624 121 A CB -1.021 17.972 19.000 -0.012 0.000 0.822 121 A HN 0.521 nan 8.150 nan 0.000 0.444 122 T N 0.098 114.657 114.554 0.008 0.000 2.821 122 T HA 0.084 4.434 4.350 -0.000 0.000 0.267 122 T C 2.200 176.972 174.700 0.121 0.000 1.046 122 T CA 1.311 63.429 62.100 0.030 0.000 1.139 122 T CB -0.386 68.473 68.868 -0.015 0.000 0.871 122 T HN 0.594 nan 8.240 nan 0.000 0.454 123 A N 2.077 124.939 122.820 0.068 0.000 1.877 123 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 123 A C 2.134 179.884 177.584 0.277 0.000 1.186 123 A CA 1.677 53.722 52.037 0.014 0.000 0.620 123 A CB -0.653 18.055 19.000 -0.488 0.000 0.822 123 A HN 0.308 nan 8.150 nan 0.000 0.443 124 D N -0.977 119.659 120.400 0.392 0.000 2.117 124 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 124 D C 1.575 178.006 176.300 0.220 0.000 0.987 124 D CA 1.050 55.270 54.000 0.368 0.000 0.829 124 D CB -0.410 40.619 40.800 0.381 0.000 0.961 124 D HN 0.427 nan 8.370 nan 0.000 0.460 125 F N 0.692 120.692 119.950 0.083 0.000 2.171 125 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 125 F C 2.365 178.193 175.800 0.047 0.000 1.090 125 F CA 0.585 58.618 58.000 0.055 0.000 1.293 125 F CB -0.256 38.774 39.000 0.050 0.000 1.013 125 F HN -0.048 nan 8.300 nan 0.000 0.486 126 I N -0.643 120.068 120.570 0.234 0.000 2.193 126 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 126 I C 2.437 178.563 176.117 0.015 0.000 1.084 126 I CA 1.203 62.605 61.300 0.169 0.000 1.365 126 I CB -0.320 37.787 38.000 0.179 0.000 1.064 126 I HN 0.027 nan 8.210 nan 0.000 0.410 127 I N 0.286 120.745 120.570 -0.186 0.000 2.756 127 I HA -0.276 3.894 4.170 -0.000 0.000 0.262 127 I C 1.956 177.834 176.117 -0.399 0.000 1.225 127 I CA 1.353 62.253 61.300 -0.666 0.000 1.472 127 I CB 0.017 37.633 38.000 -0.640 0.000 1.094 127 I HN 0.354 nan 8.210 nan 0.000 0.454 128 Q N -0.585 119.117 119.800 -0.163 0.000 2.392 128 Q HA 0.096 4.436 4.340 -0.000 0.000 0.203 128 Q C 0.831 176.799 176.000 -0.053 0.000 0.917 128 Q CA -0.178 55.563 55.803 -0.104 0.000 0.939 128 Q CB 0.532 29.199 28.738 -0.118 0.000 1.063 128 Q HN 0.234 nan 8.270 nan 0.000 0.516 129 S N 1.347 117.051 115.700 0.008 0.000 2.549 129 S HA 0.031 4.501 4.470 -0.000 0.000 0.286 129 S C -1.592 173.033 174.600 0.041 0.000 1.314 129 S CA -1.319 56.912 58.200 0.052 0.000 1.062 129 S CB 0.672 63.959 63.200 0.146 0.000 0.865 129 S HN 0.046 nan 8.310 nan 0.000 0.498 130 P HA -0.149 nan 4.420 nan 0.000 0.216 130 P C 0.616 177.812 177.300 -0.174 0.000 1.157 130 P CA 1.437 64.422 63.100 -0.192 0.000 0.880 130 P CB -0.063 31.398 31.700 -0.398 0.000 0.791 131 H N -2.689 116.452 119.070 0.118 0.000 2.547 131 H HA 0.093 4.649 4.556 -0.000 0.000 0.274 131 H C 1.450 176.853 175.328 0.124 0.000 1.024 131 H CA 0.013 56.123 56.048 0.104 0.000 1.155 131 H CB -0.931 28.874 29.762 0.072 0.000 1.344 131 H HN 0.199 nan 8.280 nan 0.000 0.598 132 F N 1.810 121.821 119.950 0.102 0.000 2.365 132 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 132 F C 1.317 177.188 175.800 0.119 0.000 1.090 132 F CA 0.898 58.946 58.000 0.080 0.000 1.408 132 F CB 0.293 39.313 39.000 0.033 0.000 1.060 132 F HN 0.040 nan 8.300 nan 0.000 0.534 133 N N -0.014 118.824 118.700 0.230 0.000 2.203 133 N HA 0.038 4.778 4.740 -0.000 0.000 0.207 133 N C -0.632 174.942 175.510 0.107 0.000 1.130 133 N CA 0.144 53.312 53.050 0.197 0.000 0.861 133 N CB 0.206 38.830 38.487 0.229 0.000 1.005 133 N HN 0.247 nan 8.380 nan 0.000 0.507 134 D N 0.532 121.000 120.400 0.112 0.000 2.385 134 D HA 0.400 5.040 4.640 -0.000 0.000 0.254 134 D C -0.051 176.275 176.300 0.043 0.000 1.053 134 D CA -0.506 53.555 54.000 0.102 0.000 0.992 134 D CB 1.329 42.251 40.800 0.202 0.000 1.145 134 D HN -0.030 nan 8.370 nan 0.000 0.523 135 A N 0.333 123.167 122.820 0.024 0.000 2.362 135 A HA 0.495 4.815 4.320 -0.000 0.000 0.276 135 A C -0.253 177.321 177.584 -0.016 0.000 1.153 135 A CA -0.406 51.630 52.037 -0.001 0.000 0.813 135 A CB 0.366 19.367 19.000 0.000 0.000 1.081 135 A HN 0.326 nan 8.150 nan 0.000 0.507 136 V N 2.472 122.373 119.914 -0.021 0.000 2.709 136 V HA 0.540 4.660 4.120 -0.000 0.000 0.308 136 V C -1.376 174.706 176.094 -0.020 0.000 1.062 136 V CA -0.936 61.341 62.300 -0.038 0.000 0.901 136 V CB 2.007 33.812 31.823 -0.031 0.000 1.003 136 V HN 0.817 nan 8.190 nan 0.000 0.425 137 D N 5.817 126.203 120.400 -0.023 0.000 2.304 137 D HA 0.555 5.195 4.640 -0.000 0.000 0.250 137 D C 0.054 176.358 176.300 0.007 0.000 1.107 137 D CA 0.452 54.449 54.000 -0.005 0.000 0.885 137 D CB 1.538 42.334 40.800 -0.007 0.000 1.192 137 D HN 0.852 nan 8.370 nan 0.000 0.436 138 I N -1.795 118.788 120.570 0.023 0.000 2.785 138 I HA 0.470 4.640 4.170 -0.000 0.000 0.302 138 I C -0.830 175.312 176.117 0.042 0.000 1.069 138 I CA -1.194 60.126 61.300 0.034 0.000 1.045 138 I CB 1.693 39.722 38.000 0.048 0.000 1.236 138 I HN -0.006 nan 8.210 nan 0.000 0.429 139 L N 5.349 126.594 121.223 0.037 0.000 2.305 139 L HA 0.556 4.896 4.340 -0.000 0.000 0.281 139 L C -0.189 176.708 176.870 0.046 0.000 1.085 139 L CA -0.474 54.386 54.840 0.035 0.000 0.813 139 L CB 1.176 43.245 42.059 0.018 0.000 1.157 139 L HN 0.599 nan 8.230 nan 0.000 0.436 140 I N 1.353 121.961 120.570 0.064 0.000 2.934 140 I HA 0.638 4.808 4.170 -0.000 0.000 0.306 140 I C -2.638 173.490 176.117 0.018 0.000 1.110 140 I CA -2.715 58.636 61.300 0.084 0.000 1.019 140 I CB 2.235 40.393 38.000 0.264 0.000 1.227 140 I HN 0.258 nan 8.210 nan 0.000 0.434 141 P HA -0.000 nan 4.420 nan 0.000 0.268 141 P C -0.964 176.350 177.300 0.024 0.000 1.205 141 P CA 0.200 63.212 63.100 -0.147 0.000 0.771 141 P CB 0.557 32.015 31.700 -0.403 0.000 0.858 142 D N 2.034 122.467 120.400 0.056 0.000 2.453 142 D HA -0.012 4.628 4.640 -0.000 0.000 0.223 142 D C 0.887 177.292 176.300 0.175 0.000 1.183 142 D CA -0.384 53.690 54.000 0.123 0.000 0.933 142 D CB -0.422 40.427 40.800 0.082 0.000 1.038 142 D HN 0.267 nan 8.370 nan 0.000 0.513 143 Y N 3.635 124.016 120.300 0.135 0.000 2.128 143 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 143 Y C 2.427 178.457 175.900 0.215 0.000 1.154 143 Y CA 2.973 61.182 58.100 0.182 0.000 1.149 143 Y CB -0.460 38.141 38.460 0.234 0.000 0.976 143 Y HN 0.488 nan 8.280 nan 0.000 0.505 144 Q N 0.298 120.177 119.800 0.131 0.000 2.077 144 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 144 Q C 2.394 178.368 176.000 -0.043 0.000 0.989 144 Q CA 3.226 59.042 55.803 0.022 0.000 0.853 144 Q CB -1.586 27.201 28.738 0.082 0.000 0.907 144 Q HN 0.652 nan 8.270 nan 0.000 0.418 145 R N -0.546 119.959 120.500 0.010 0.000 2.096 145 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 145 R C 2.168 178.451 176.300 -0.029 0.000 1.127 145 R CA 1.887 57.985 56.100 -0.005 0.000 0.968 145 R CB -1.598 28.717 30.300 0.024 0.000 0.861 145 R HN 0.931 nan 8.270 nan 0.000 0.440 146 Y N 0.472 120.679 120.300 -0.154 0.000 2.145 146 Y HA -0.137 4.413 4.550 -0.000 0.000 0.286 146 Y C 2.130 177.883 175.900 -0.245 0.000 1.145 146 Y CA 1.931 59.924 58.100 -0.179 0.000 1.148 146 Y CB -0.321 38.040 38.460 -0.164 0.000 0.981 146 Y HN 0.198 nan 8.280 nan 0.000 0.507 147 L N 0.963 121.956 121.223 -0.382 0.000 2.056 147 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 147 L C 2.506 179.203 176.870 -0.288 0.000 1.078 147 L CA 2.018 56.594 54.840 -0.440 0.000 0.749 147 L CB -1.340 40.443 42.059 -0.461 0.000 0.901 147 L HN 0.310 nan 8.230 nan 0.000 0.433 148 A N -0.930 121.770 122.820 -0.200 0.000 1.978 148 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 148 A C 1.964 179.463 177.584 -0.141 0.000 1.170 148 A CA 2.050 54.009 52.037 -0.130 0.000 0.636 148 A CB -0.796 18.154 19.000 -0.083 0.000 0.810 148 A HN 0.523 nan 8.150 nan 0.000 0.448 149 D N -0.904 119.384 120.400 -0.188 0.000 2.183 149 D HA -0.044 4.596 4.640 -0.000 0.000 0.203 149 D C 2.222 178.401 176.300 -0.202 0.000 0.969 149 D CA 0.672 54.566 54.000 -0.176 0.000 0.842 149 D CB -0.140 40.551 40.800 -0.182 0.000 0.957 149 D HN 0.352 nan 8.370 nan 0.000 0.484 150 R N -0.082 120.245 120.500 -0.288 0.000 2.148 150 R HA 0.081 4.421 4.340 -0.000 0.000 0.223 150 R C 1.600 177.810 176.300 -0.150 0.000 1.088 150 R CA 0.489 56.440 56.100 -0.248 0.000 0.985 150 R CB -0.056 30.044 30.300 -0.333 0.000 0.880 150 R HN 0.286 nan 8.270 nan 0.000 0.451 151 L N 0.752 121.895 121.223 -0.133 0.000 2.667 151 L HA 0.149 4.489 4.340 -0.000 0.000 0.232 151 L C 1.279 178.108 176.870 -0.069 0.000 1.138 151 L CA -0.143 54.647 54.840 -0.084 0.000 0.921 151 L CB -0.278 41.738 42.059 -0.070 0.000 1.180 151 L HN 0.012 nan 8.230 nan 0.000 0.487 152 K N 0.000 120.353 120.400 -0.078 0.000 2.780 152 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 152 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 152 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543