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 3i9c_1_M DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKL 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 K N 0.453 120.869 120.400 0.026 0.000 2.589 2 K HA 0.518 4.838 4.320 0.000 0.000 0.253 2 K C -1.663 174.961 176.600 0.041 0.000 0.974 2 K CA -0.445 55.857 56.287 0.025 0.000 0.835 2 K CB 2.241 34.751 32.500 0.018 0.000 1.272 2 K HN 0.673 nan 8.250 nan 0.000 0.444 3 T N 2.187 116.762 114.554 0.035 0.000 2.923 3 T HA -0.176 4.174 4.350 0.000 0.000 0.309 3 T C -0.136 174.605 174.700 0.068 0.000 1.059 3 T CA 0.634 62.766 62.100 0.053 0.000 1.133 3 T CB -0.137 68.746 68.868 0.026 0.000 1.053 3 T HN 0.303 nan 8.240 nan 0.000 0.530 4 Y N 3.993 124.285 120.300 -0.014 0.000 2.359 4 Y HA 0.423 4.973 4.550 0.000 0.000 0.330 4 Y C -0.520 175.362 175.900 -0.031 0.000 1.143 4 Y CA -0.842 57.247 58.100 -0.018 0.000 1.318 4 Y CB 0.488 38.940 38.460 -0.013 0.000 1.234 4 Y HN 0.351 nan 8.280 nan 0.000 0.522 5 V N 8.805 128.175 119.914 -0.907 0.000 2.448 5 V HA 0.387 4.507 4.120 0.000 0.000 0.295 5 V C -2.156 173.325 176.094 -1.021 0.000 1.025 5 V CA -2.042 59.773 62.300 -0.808 0.000 0.859 5 V CB 1.408 33.008 31.823 -0.371 0.000 0.988 5 V HN 0.771 nan 8.190 nan 0.000 0.431 6 P HA 0.256 nan 4.420 nan 0.000 0.271 6 P C -0.635 176.564 177.300 -0.169 0.000 1.216 6 P CA -0.296 62.604 63.100 -0.333 0.000 0.776 6 P CB 1.233 32.826 31.700 -0.178 0.000 0.881 7 K N 1.323 121.697 120.400 -0.044 0.000 2.362 7 K HA 0.180 4.500 4.320 0.000 0.000 0.245 7 K C 0.823 177.413 176.600 -0.016 0.000 1.040 7 K CA -0.667 55.607 56.287 -0.022 0.000 0.961 7 K CB 0.161 32.674 32.500 0.022 0.000 1.252 7 K HN 0.448 nan 8.250 nan 0.000 0.503 8 Q N 2.188 121.985 119.800 -0.005 0.000 2.364 8 Q HA 0.021 4.361 4.340 0.000 0.000 0.263 8 Q C -0.332 175.682 176.000 0.023 0.000 1.276 8 Q CA 0.157 55.963 55.803 0.005 0.000 0.923 8 Q CB -0.727 28.019 28.738 0.012 0.000 1.477 8 Q HN 0.321 nan 8.270 nan 0.000 0.484 9 V N 0.704 120.632 119.914 0.023 0.000 2.488 9 V HA 0.216 4.336 4.120 0.000 0.000 0.277 9 V C 0.308 176.438 176.094 0.061 0.000 1.046 9 V CA -0.966 61.359 62.300 0.042 0.000 0.986 9 V CB 1.106 32.952 31.823 0.037 0.000 0.989 9 V HN 0.450 nan 8.190 nan 0.000 0.475 10 E N 7.500 127.743 120.200 0.071 0.000 2.417 10 E HA 0.237 4.587 4.350 0.000 0.000 0.261 10 E C -1.932 174.738 176.600 0.117 0.000 1.000 10 E CA -1.372 55.083 56.400 0.092 0.000 0.919 10 E CB 0.383 30.135 29.700 0.086 0.000 0.955 10 E HN 0.817 nan 8.360 nan 0.000 0.455 11 P HA 0.019 nan 4.420 nan 0.000 0.268 11 P C -0.624 176.773 177.300 0.162 0.000 1.204 11 P CA 0.006 63.219 63.100 0.189 0.000 0.768 11 P CB 0.673 32.595 31.700 0.371 0.000 0.842 12 R N 2.198 122.777 120.500 0.133 0.000 2.691 12 R HA 0.519 4.859 4.340 0.000 0.000 0.259 12 R C -1.062 175.261 176.300 0.038 0.000 1.048 12 R CA -0.610 55.590 56.100 0.167 0.000 1.086 12 R CB 0.687 31.085 30.300 0.163 0.000 1.166 12 R HN 0.384 nan 8.270 nan 0.000 0.526 13 W N 0.166 121.536 121.300 0.117 0.000 2.958 13 W HA 0.666 5.326 4.660 0.000 0.000 0.339 13 W C -0.865 175.705 176.519 0.085 0.000 1.174 13 W CA -0.351 57.063 57.345 0.114 0.000 1.064 13 W CB 1.545 31.026 29.460 0.034 0.000 1.471 13 W HN 0.270 nan 8.180 nan 0.000 0.599 14 V N 1.807 121.914 119.914 0.322 0.000 3.264 14 V HA 0.466 4.586 4.120 0.000 0.000 0.294 14 V C -1.816 174.362 176.094 0.141 0.000 1.429 14 V CA -1.137 61.261 62.300 0.164 0.000 1.053 14 V CB 2.447 34.306 31.823 0.060 0.000 1.128 14 V HN 0.366 nan 8.190 nan 0.000 0.452 15 L N 4.028 125.293 121.223 0.070 0.000 2.482 15 L HA 0.614 4.954 4.340 0.000 0.000 0.269 15 L C -1.691 175.182 176.870 0.005 0.000 0.967 15 L CA -0.130 54.723 54.840 0.021 0.000 0.851 15 L CB 1.544 43.603 42.059 -0.000 0.000 1.242 15 L HN 0.525 nan 8.230 nan 0.000 0.404 16 I N 3.223 123.790 120.570 -0.005 0.000 2.607 16 I HA 0.328 4.498 4.170 0.000 0.000 0.305 16 I C 0.787 176.903 176.117 -0.003 0.000 0.995 16 I CA -0.324 60.973 61.300 -0.005 0.000 1.148 16 I CB 1.576 39.569 38.000 -0.012 0.000 1.323 16 I HN 0.566 nan 8.210 nan 0.000 0.461 17 D N 3.523 123.924 120.400 0.002 0.000 1.821 17 D HA 0.293 4.933 4.640 0.000 0.000 0.307 17 D C 0.899 177.206 176.300 0.012 0.000 1.054 17 D CA 1.899 55.904 54.000 0.009 0.000 0.832 17 D CB 0.655 41.460 40.800 0.009 0.000 1.150 17 D HN 0.689 nan 8.370 nan 0.000 0.407 18 A N -1.211 121.615 122.820 0.010 0.000 3.569 18 A HA -0.064 4.256 4.320 0.000 0.000 0.197 18 A C -0.233 177.358 177.584 0.012 0.000 1.297 18 A CA 0.606 52.650 52.037 0.011 0.000 1.174 18 A CB -1.686 17.325 19.000 0.018 0.000 0.814 18 A HN 0.569 nan 8.150 nan 0.000 0.392 19 E N 0.751 120.960 120.200 0.015 0.000 2.568 19 E HA 0.330 4.680 4.350 0.000 0.000 0.262 19 E C 1.177 177.783 176.600 0.010 0.000 0.961 19 E CA 0.630 57.038 56.400 0.014 0.000 0.945 19 E CB 0.098 29.807 29.700 0.015 0.000 0.924 19 E HN 2.265 nan 8.360 nan 0.000 0.467 20 G N 2.878 111.683 108.800 0.009 0.000 2.353 20 G HA2 -0.333 3.627 3.960 0.000 0.000 0.258 20 G HA3 -0.333 3.627 3.960 0.000 0.000 0.258 20 G C 0.094 174.997 174.900 0.006 0.000 1.013 20 G CA 0.728 45.832 45.100 0.007 0.000 0.622 20 G HN 0.547 nan 8.290 nan 0.000 0.535 21 K N 1.471 121.874 120.400 0.005 0.000 2.295 21 K HA 0.411 4.731 4.320 0.000 0.000 0.270 21 K C 0.369 176.972 176.600 0.004 0.000 1.011 21 K CA 0.040 56.329 56.287 0.003 0.000 0.953 21 K CB 0.380 32.881 32.500 0.002 0.000 0.956 21 K HN 0.179 nan 8.250 nan 0.000 0.477 22 T N 3.014 117.570 114.554 0.003 0.000 2.884 22 T HA 0.026 4.376 4.350 0.000 0.000 0.298 22 T C 1.583 176.287 174.700 0.007 0.000 0.998 22 T CA -0.561 61.542 62.100 0.005 0.000 1.124 22 T CB 0.756 69.626 68.868 0.004 0.000 0.931 22 T HN 0.430 nan 8.240 nan 0.000 0.531 23 L N 4.841 126.071 121.223 0.012 0.000 1.941 23 L HA -0.056 4.284 4.340 0.000 0.000 0.224 23 L C 2.475 179.354 176.870 0.015 0.000 1.081 23 L CA 2.679 57.529 54.840 0.017 0.000 0.784 23 L CB -1.425 40.652 42.059 0.030 0.000 0.894 23 L HN 0.806 nan 8.230 nan 0.000 0.436 24 G N -0.840 107.972 108.800 0.020 0.000 2.545 24 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 24 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 24 G C 1.575 176.479 174.900 0.007 0.000 1.218 24 G CA 1.047 46.158 45.100 0.019 0.000 0.787 24 G HN 0.394 nan 8.290 nan 0.000 0.571 25 R N -0.043 120.459 120.500 0.003 0.000 2.196 25 R HA -0.183 4.157 4.340 0.000 0.000 0.234 25 R C 2.528 178.822 176.300 -0.010 0.000 1.113 25 R CA 1.603 57.700 56.100 -0.004 0.000 0.899 25 R CB -1.582 28.716 30.300 -0.003 0.000 0.863 25 R HN 0.377 nan 8.270 nan 0.000 0.430 26 L N 0.885 122.102 121.223 -0.010 0.000 2.103 26 L HA -0.248 4.092 4.340 0.000 0.000 0.215 26 L C 2.476 179.331 176.870 -0.024 0.000 1.080 26 L CA 2.253 57.084 54.840 -0.016 0.000 0.764 26 L CB -0.697 41.355 42.059 -0.012 0.000 0.890 26 L HN 0.372 nan 8.230 nan 0.000 0.435 27 A N -2.095 120.715 122.820 -0.018 0.000 1.908 27 A HA -0.236 4.084 4.320 0.000 0.000 0.218 27 A C 2.263 179.828 177.584 -0.030 0.000 1.181 27 A CA 2.330 54.353 52.037 -0.023 0.000 0.627 27 A CB -1.145 17.852 19.000 -0.004 0.000 0.818 27 A HN 0.503 nan 8.150 nan 0.000 0.445 28 T N 0.062 114.601 114.554 -0.024 0.000 2.580 28 T HA -0.186 4.164 4.350 0.000 0.000 0.265 28 T C 2.068 176.741 174.700 -0.046 0.000 1.063 28 T CA 1.686 63.767 62.100 -0.031 0.000 1.170 28 T CB -0.231 68.621 68.868 -0.026 0.000 0.863 28 T HN 0.325 nan 8.240 nan 0.000 0.418 29 K N 0.727 121.100 120.400 -0.044 0.000 2.059 29 K HA -0.066 4.254 4.320 0.000 0.000 0.212 29 K C 2.277 178.833 176.600 -0.075 0.000 1.050 29 K CA 1.365 57.619 56.287 -0.055 0.000 0.927 29 K CB -0.831 31.642 32.500 -0.045 0.000 0.714 29 K HN 0.436 nan 8.250 nan 0.000 0.447 30 I N 0.608 121.135 120.570 -0.071 0.000 2.127 30 I HA -0.307 3.863 4.170 0.000 0.000 0.241 30 I C 2.480 178.538 176.117 -0.099 0.000 1.075 30 I CA 1.280 62.527 61.300 -0.089 0.000 1.334 30 I CB -0.527 37.422 38.000 -0.085 0.000 1.040 30 I HN 0.088 nan 8.210 nan 0.000 0.405 31 A N 1.303 124.074 122.820 -0.082 0.000 1.859 31 A HA -0.276 4.044 4.320 0.000 0.000 0.217 31 A C 2.394 179.927 177.584 -0.086 0.000 1.198 31 A CA 3.014 55.005 52.037 -0.076 0.000 0.629 31 A CB -1.479 17.488 19.000 -0.055 0.000 0.830 31 A HN 0.525 nan 8.150 nan 0.000 0.446 32 T N -1.260 113.239 114.554 -0.092 0.000 2.897 32 T HA -0.100 4.250 4.350 0.000 0.000 0.271 32 T C 1.551 176.192 174.700 -0.098 0.000 1.084 32 T CA 1.419 63.453 62.100 -0.110 0.000 1.123 32 T CB -0.228 68.580 68.868 -0.100 0.000 0.865 32 T HN 0.144 nan 8.240 nan 0.000 0.496 33 L N 0.245 121.392 121.223 -0.126 0.000 2.162 33 L HA 0.272 4.612 4.340 0.000 0.000 0.205 33 L C 2.343 179.136 176.870 -0.127 0.000 1.086 33 L CA 0.947 55.664 54.840 -0.206 0.000 0.778 33 L CB -0.721 41.190 42.059 -0.245 0.000 0.928 33 L HN 0.225 nan 8.230 nan 0.000 0.446 34 L N -0.443 120.713 121.223 -0.112 0.000 2.079 34 L HA -0.173 4.167 4.340 0.000 0.000 0.210 34 L C 0.946 177.797 176.870 -0.033 0.000 1.081 34 L CA 1.133 55.908 54.840 -0.108 0.000 0.752 34 L CB -0.699 41.293 42.059 -0.111 0.000 0.896 34 L HN 0.257 nan 8.230 nan 0.000 0.433 35 R N -0.605 119.901 120.500 0.010 0.000 2.404 35 R HA 0.249 4.589 4.340 0.000 0.000 0.291 35 R C 1.038 177.472 176.300 0.223 0.000 1.025 35 R CA 0.095 56.277 56.100 0.136 0.000 0.991 35 R CB 0.660 30.936 30.300 -0.041 0.000 1.053 35 R HN 0.004 nan 8.270 nan 0.000 0.479 36 G N 1.715 110.839 108.800 0.539 0.000 3.135 36 G HA2 -0.166 3.794 3.960 0.000 0.000 0.208 36 G HA3 -0.166 3.794 3.960 0.000 0.000 0.208 36 G C 0.827 175.954 174.900 0.379 0.000 1.212 36 G CA 0.087 45.474 45.100 0.479 0.000 0.928 36 G HN 0.568 nan 8.290 nan 0.000 0.500 37 K N 0.386 120.782 120.400 -0.007 0.000 2.280 37 K HA -0.128 4.192 4.320 0.000 0.000 0.202 37 K C 2.179 178.756 176.600 -0.039 0.000 1.047 37 K CA 1.184 57.299 56.287 -0.286 0.000 0.942 37 K CB -0.089 32.079 32.500 -0.553 0.000 0.739 37 K HN 0.676 nan 8.250 nan 0.000 0.457 38 H N -0.005 119.033 119.070 -0.053 0.000 2.470 38 H HA 0.071 4.627 4.556 0.000 0.000 0.289 38 H C 0.389 175.732 175.328 0.024 0.000 1.033 38 H CA 0.245 56.280 56.048 -0.023 0.000 1.331 38 H CB -0.182 29.572 29.762 -0.014 0.000 1.414 38 H HN -0.048 nan 8.280 nan 0.000 0.545 39 R N 1.864 122.026 120.500 -0.563 0.000 2.582 39 R HA 0.124 4.464 4.340 0.000 0.000 0.271 39 R C -1.554 174.711 176.300 -0.059 0.000 1.078 39 R CA -1.197 54.688 56.100 -0.357 0.000 1.127 39 R CB 0.367 30.481 30.300 -0.310 0.000 1.038 39 R HN 0.245 nan 8.270 nan 0.000 0.500 40 P HA 0.090 nan 4.420 nan 0.000 0.262 40 P C -0.616 176.745 177.300 0.102 0.000 1.304 40 P CA 0.562 63.694 63.100 0.053 0.000 0.859 40 P CB 0.395 32.116 31.700 0.035 0.000 1.310 41 D N -0.986 119.472 120.400 0.096 0.000 2.424 41 D HA 0.030 4.670 4.640 0.000 0.000 0.220 41 D C 0.119 176.461 176.300 0.071 0.000 1.150 41 D CA -0.386 53.672 54.000 0.096 0.000 0.831 41 D CB -0.263 40.581 40.800 0.073 0.000 0.981 41 D HN 0.193 nan 8.370 nan 0.000 0.500 42 W N 2.032 123.311 121.300 -0.035 0.000 2.484 42 W HA -0.030 4.630 4.660 0.000 0.000 0.337 42 W C -0.938 175.556 176.519 -0.042 0.000 1.214 42 W CA 0.754 58.077 57.345 -0.037 0.000 1.296 42 W CB 0.488 29.933 29.460 -0.025 0.000 1.174 42 W HN -0.086 nan 8.180 nan 0.000 0.564 43 T N 7.819 121.519 114.554 -1.423 0.000 2.971 43 T HA 0.183 4.533 4.350 0.000 0.000 0.304 43 T C -1.586 172.082 174.700 -1.721 0.000 1.038 43 T CA -1.015 60.376 62.100 -1.181 0.000 1.007 43 T CB 2.282 70.776 68.868 -0.623 0.000 1.055 43 T HN 0.309 nan 8.240 nan 0.000 0.451 44 P HA -0.005 nan 4.420 nan 0.000 0.231 44 P C 0.058 177.196 177.300 -0.271 0.000 1.168 44 P CA 0.540 63.362 63.100 -0.462 0.000 0.779 44 P CB -0.011 31.656 31.700 -0.055 0.000 0.844 45 N N -0.930 117.591 118.700 -0.298 0.000 2.818 45 N HA 0.317 5.057 4.740 0.000 0.000 0.301 45 N C 0.111 175.514 175.510 -0.178 0.000 1.821 45 N CA -0.623 52.322 53.050 -0.176 0.000 0.930 45 N CB 1.257 39.668 38.487 -0.128 0.000 1.263 45 N HN -0.173 nan 8.380 nan 0.000 0.487 46 V N 0.395 120.194 119.914 -0.191 0.000 3.062 46 V HA 0.447 4.567 4.120 0.000 0.000 0.231 46 V C -0.404 175.623 176.094 -0.112 0.000 1.632 46 V CA 0.820 63.030 62.300 -0.150 0.000 1.115 46 V CB 0.083 31.795 31.823 -0.184 0.000 1.041 46 V HN 0.612 nan 8.190 nan 0.000 0.443 47 A N 1.207 123.958 122.820 -0.114 0.000 2.451 47 A HA -0.119 4.201 4.320 0.000 0.000 0.273 47 A C 0.045 177.590 177.584 -0.066 0.000 1.384 47 A CA 1.154 53.155 52.037 -0.060 0.000 0.719 47 A CB -2.110 16.849 19.000 -0.069 0.000 1.146 47 A HN 1.043 nan 8.150 nan 0.000 0.353 48 M N 0.799 120.386 119.600 -0.022 0.000 2.337 48 M HA 0.317 4.797 4.480 0.000 0.000 0.256 48 M C 1.342 177.667 176.300 0.041 0.000 1.075 48 M CA 0.655 55.954 55.300 -0.002 0.000 1.024 48 M CB 0.017 32.620 32.600 0.005 0.000 1.429 48 M HN 1.305 nan 8.290 nan 0.000 0.497 49 G N 3.417 112.261 108.800 0.073 0.000 2.272 49 G HA2 0.133 4.093 3.960 0.000 0.000 0.274 49 G HA3 0.133 4.093 3.960 0.000 0.000 0.274 49 G C 0.021 174.865 174.900 -0.093 0.000 1.136 49 G CA -0.415 44.730 45.100 0.075 0.000 1.098 49 G HN 0.574 nan 8.290 nan 0.000 0.425 50 D N 1.938 122.324 120.400 -0.023 0.000 2.351 50 D HA -0.106 4.534 4.640 0.000 0.000 0.232 50 D C -0.070 176.063 176.300 -0.279 0.000 1.275 50 D CA 0.180 54.120 54.000 -0.098 0.000 0.882 50 D CB 0.413 41.223 40.800 0.017 0.000 1.221 50 D HN 0.153 nan 8.370 nan 0.000 0.485 51 F N -0.910 118.710 119.950 -0.550 0.000 2.410 51 F HA 0.315 4.842 4.527 0.000 0.000 0.334 51 F C 0.682 176.299 175.800 -0.306 0.000 1.134 51 F CA -0.665 56.963 58.000 -0.620 0.000 1.227 51 F CB 0.928 38.995 39.000 -1.554 0.000 1.194 51 F HN 0.018 nan 8.300 nan 0.000 0.571 52 V N 3.164 123.078 119.914 0.001 0.000 2.524 52 V HA 0.348 4.468 4.120 0.000 0.000 0.297 52 V C -0.758 175.396 176.094 0.100 0.000 1.035 52 V CA -0.812 61.513 62.300 0.042 0.000 0.867 52 V CB 1.702 33.495 31.823 -0.049 0.000 1.004 52 V HN 0.512 nan 8.190 nan 0.000 0.426 53 V N 5.602 125.605 119.914 0.149 0.000 2.427 53 V HA 0.581 4.701 4.120 0.000 0.000 0.286 53 V C -0.131 175.992 176.094 0.049 0.000 1.034 53 V CA -0.518 61.866 62.300 0.139 0.000 0.893 53 V CB 1.873 33.740 31.823 0.073 0.000 0.982 53 V HN 0.591 nan 8.190 nan 0.000 0.452 54 V N 5.434 125.401 119.914 0.088 0.000 2.540 54 V HA 0.584 4.704 4.120 0.000 0.000 0.302 54 V C -0.136 176.026 176.094 0.113 0.000 1.035 54 V CA -0.586 61.746 62.300 0.052 0.000 0.873 54 V CB 2.100 33.935 31.823 0.020 0.000 0.992 54 V HN 0.770 nan 8.190 nan 0.000 0.428 55 V N 2.077 122.029 119.914 0.062 0.000 2.975 55 V HA 0.602 4.722 4.120 0.000 0.000 0.318 55 V C 0.538 176.680 176.094 0.080 0.000 1.077 55 V CA -0.869 61.488 62.300 0.094 0.000 1.000 55 V CB 1.711 33.566 31.823 0.054 0.000 1.066 55 V HN 1.056 nan 8.190 nan 0.000 0.452 56 N N 0.466 119.222 118.700 0.093 0.000 2.700 56 N HA -0.290 4.450 4.740 0.000 0.000 0.265 56 N C 0.831 176.372 175.510 0.051 0.000 0.975 56 N CA 1.079 54.170 53.050 0.069 0.000 0.800 56 N CB -1.253 37.265 38.487 0.052 0.000 0.908 56 N HN 1.500 nan 8.380 nan 0.000 0.551 57 A N 0.681 123.534 122.820 0.054 0.000 2.121 57 A HA -0.181 4.139 4.320 0.000 0.000 0.218 57 A C 1.857 179.458 177.584 0.027 0.000 1.154 57 A CA 1.265 53.322 52.037 0.033 0.000 0.679 57 A CB -0.220 18.795 19.000 0.025 0.000 0.795 57 A HN 0.707 nan 8.150 nan 0.000 0.458 58 D N -0.087 120.333 120.400 0.034 0.000 2.389 58 D HA -0.165 4.475 4.640 0.000 0.000 0.221 58 D C 0.844 177.156 176.300 0.020 0.000 0.974 58 D CA 0.973 54.988 54.000 0.025 0.000 0.923 58 D CB -0.178 40.641 40.800 0.030 0.000 0.892 58 D HN 0.436 nan 8.370 nan 0.000 0.518 59 K N 0.195 120.607 120.400 0.021 0.000 2.726 59 K HA 0.302 4.622 4.320 0.000 0.000 0.209 59 K C -0.039 176.569 176.600 0.014 0.000 1.082 59 K CA -0.355 55.942 56.287 0.016 0.000 1.081 59 K CB 0.809 33.319 32.500 0.017 0.000 0.830 59 K HN 0.121 nan 8.250 nan 0.000 0.470 60 I N 2.795 123.373 120.570 0.014 0.000 2.396 60 I HA 0.075 4.245 4.170 0.000 0.000 0.289 60 I C 0.536 176.660 176.117 0.012 0.000 1.056 60 I CA -0.347 60.960 61.300 0.012 0.000 1.365 60 I CB 0.388 38.395 38.000 0.012 0.000 1.407 60 I HN -0.001 nan 8.210 nan 0.000 0.509 61 R N 4.868 125.374 120.500 0.010 0.000 2.641 61 R HA 0.409 4.750 4.340 0.000 0.000 0.269 61 R C -0.588 175.718 176.300 0.010 0.000 1.074 61 R CA -0.364 55.741 56.100 0.009 0.000 1.133 61 R CB 1.360 31.664 30.300 0.006 0.000 1.029 61 R HN 0.414 nan 8.270 nan 0.000 0.488 62 V N 2.373 122.292 119.914 0.009 0.000 2.668 62 V HA 0.188 4.308 4.120 0.000 0.000 0.304 62 V C 0.663 176.759 176.094 0.003 0.000 1.071 62 V CA -0.401 61.904 62.300 0.009 0.000 0.894 62 V CB 1.935 33.766 31.823 0.014 0.000 1.008 62 V HN 1.042 nan 8.190 nan 0.000 0.425 63 T N 4.158 118.713 114.554 0.002 0.000 4.693 63 T HA 0.168 4.518 4.350 0.000 0.000 0.469 63 T C 1.486 176.183 174.700 -0.005 0.000 0.997 63 T CA 0.597 62.696 62.100 -0.002 0.000 1.071 63 T CB -0.950 67.917 68.868 -0.002 0.000 1.273 63 T HN 1.965 nan 8.240 nan 0.000 0.443 64 G N 0.866 109.662 108.800 -0.007 0.000 2.901 64 G HA2 -0.312 3.648 3.960 0.000 0.000 1.000 64 G HA3 -0.312 3.648 3.960 0.000 0.000 1.000 64 G C 0.422 175.314 174.900 -0.013 0.000 1.121 64 G CA 0.979 46.072 45.100 -0.010 0.000 0.808 64 G HN 0.853 nan 8.290 nan 0.000 0.911 65 K N 0.714 121.104 120.400 -0.018 0.000 2.675 65 K HA 0.149 4.469 4.320 0.000 0.000 0.213 65 K C 1.524 178.107 176.600 -0.030 0.000 1.074 65 K CA -0.307 55.968 56.287 -0.021 0.000 1.172 65 K CB 0.459 32.946 32.500 -0.022 0.000 0.927 65 K HN 0.213 nan 8.250 nan 0.000 0.471 66 K N 0.448 120.830 120.400 -0.030 0.000 2.520 66 K HA -0.140 4.180 4.320 0.000 0.000 0.197 66 K C 1.552 178.124 176.600 -0.046 0.000 1.043 66 K CA 0.629 56.890 56.287 -0.043 0.000 0.944 66 K CB -0.036 32.447 32.500 -0.028 0.000 0.770 66 K HN 0.193 nan 8.250 nan 0.000 0.480 67 L N 1.594 122.798 121.223 -0.031 0.000 1.982 67 L HA -0.091 4.249 4.340 0.000 0.000 0.206 67 L C 1.884 178.732 176.870 -0.038 0.000 1.078 67 L CA 1.744 56.569 54.840 -0.026 0.000 0.749 67 L CB -0.163 41.886 42.059 -0.016 0.000 0.894 67 L HN 0.100 nan 8.230 nan 0.000 0.436 68 E N -1.064 119.115 120.200 -0.035 0.000 2.502 68 E HA -0.119 4.231 4.350 0.000 0.000 0.194 68 E C 1.337 177.906 176.600 -0.051 0.000 1.062 68 E CA -0.002 56.376 56.400 -0.037 0.000 0.867 68 E CB 0.390 30.074 29.700 -0.026 0.000 0.888 68 E HN 0.582 nan 8.360 nan 0.000 0.510 69 Q N 1.554 121.317 119.800 -0.062 0.000 1.900 69 Q HA 0.017 4.357 4.340 0.000 0.000 0.322 69 Q C 0.353 176.279 176.000 -0.123 0.000 0.959 69 Q CA -0.157 55.601 55.803 -0.076 0.000 0.866 69 Q CB 0.081 28.781 28.738 -0.064 0.000 1.196 69 Q HN -0.139 nan 8.270 nan 0.000 0.458 70 K N 1.238 121.544 120.400 -0.157 0.000 2.490 70 K HA -0.150 4.170 4.320 0.000 0.000 0.264 70 K C -1.113 175.249 176.600 -0.396 0.000 1.027 70 K CA 0.372 56.494 56.287 -0.274 0.000 1.139 70 K CB -0.206 32.109 32.500 -0.309 0.000 0.792 70 K HN 0.285 nan 8.250 nan 0.000 0.479 71 I N 3.500 123.827 120.570 -0.403 0.000 2.493 71 I HA 0.213 4.383 4.170 0.000 0.000 0.279 71 I C -1.097 174.827 176.117 -0.322 0.000 1.045 71 I CA -1.049 60.042 61.300 -0.348 0.000 1.106 71 I CB 0.391 38.300 38.000 -0.152 0.000 1.216 71 I HN 0.225 nan 8.210 nan 0.000 0.459 72 Y N 3.369 123.642 120.300 -0.044 0.000 2.497 72 Y HA 0.514 5.064 4.550 0.000 0.000 0.334 72 Y C 1.278 177.196 175.900 0.029 0.000 1.199 72 Y CA -0.181 57.897 58.100 -0.037 0.000 1.425 72 Y CB 0.538 38.936 38.460 -0.103 0.000 1.291 72 Y HN 0.726 nan 8.280 nan 0.000 0.562 73 T N 1.836 116.528 114.554 0.230 0.000 2.861 73 T HA 0.757 5.107 4.350 0.000 0.000 0.287 73 T C -0.606 174.202 174.700 0.180 0.000 1.003 73 T CA -1.291 60.909 62.100 0.167 0.000 0.977 73 T CB 1.694 70.633 68.868 0.117 0.000 0.996 73 T HN 0.590 nan 8.240 nan 0.000 0.448 74 R N 1.656 122.250 120.500 0.157 0.000 2.483 74 R HA 0.308 4.648 4.340 0.000 0.000 0.303 74 R C -1.778 174.627 176.300 0.176 0.000 0.987 74 R CA -0.860 55.328 56.100 0.147 0.000 0.881 74 R CB 1.881 32.245 30.300 0.106 0.000 1.177 74 R HN 0.751 nan 8.270 nan 0.000 0.451 75 Y N 2.520 122.851 120.300 0.053 0.000 2.350 75 Y HA 0.089 4.639 4.550 0.000 0.000 0.340 75 Y C 0.875 176.812 175.900 0.061 0.000 1.006 75 Y CA -0.847 57.286 58.100 0.055 0.000 1.166 75 Y CB 1.297 39.787 38.460 0.050 0.000 1.168 75 Y HN 0.628 nan 8.280 nan 0.000 0.502 76 S N 3.159 118.688 115.700 -0.285 0.000 2.671 76 S HA 0.219 4.689 4.470 0.000 0.000 0.220 76 S C 1.415 175.788 174.600 -0.378 0.000 0.951 76 S CA 0.082 58.109 58.200 -0.288 0.000 0.932 76 S CB -0.705 62.386 63.200 -0.181 0.000 0.777 76 S HN 1.624 nan 8.310 nan 0.000 0.508 77 G N 0.053 108.108 108.800 -1.242 0.000 2.153 77 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 77 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 77 G C -0.224 174.550 174.900 -0.211 0.000 0.994 77 G CA 0.608 45.194 45.100 -0.857 0.000 0.698 77 G HN 0.566 nan 8.290 nan 0.000 0.521 78 Y N -0.474 119.657 120.300 -0.282 0.000 2.587 78 Y HA 0.589 5.139 4.550 0.000 0.000 0.337 78 Y C -2.103 173.856 175.900 0.099 0.000 1.065 78 Y CA -2.809 55.266 58.100 -0.042 0.000 1.126 78 Y CB 1.373 39.801 38.460 -0.052 0.000 1.279 78 Y HN -0.096 nan 8.280 nan 0.000 0.489 79 P HA 0.213 nan 4.420 nan 0.000 0.271 79 P C 0.393 177.796 177.300 0.172 0.000 1.233 79 P CA 1.050 64.249 63.100 0.164 0.000 0.764 79 P CB 0.428 32.184 31.700 0.094 0.000 0.825 80 G N 3.127 112.031 108.800 0.174 0.000 2.159 80 G HA2 -0.244 3.716 3.960 0.000 0.000 0.256 80 G HA3 -0.244 3.716 3.960 0.000 0.000 0.256 80 G C 1.040 176.035 174.900 0.158 0.000 0.977 80 G CA -0.003 45.178 45.100 0.137 0.000 0.652 80 G HN 0.761 nan 8.290 nan 0.000 0.531 81 G N -0.335 108.602 108.800 0.229 0.000 3.135 81 G HA2 0.330 4.290 3.960 0.000 0.000 0.208 81 G HA3 0.330 4.290 3.960 0.000 0.000 0.208 81 G C 0.614 175.646 174.900 0.219 0.000 1.212 81 G CA 0.539 45.744 45.100 0.174 0.000 0.928 81 G HN 0.972 nan 8.290 nan 0.000 0.500 82 L N 0.334 121.693 121.223 0.227 0.000 2.313 82 L HA 0.506 4.846 4.340 0.000 0.000 0.282 82 L C 0.057 176.998 176.870 0.118 0.000 1.092 82 L CA -0.427 54.530 54.840 0.194 0.000 0.831 82 L CB 0.874 43.010 42.059 0.128 0.000 1.159 82 L HN -0.056 nan 8.230 nan 0.000 0.442 83 K N 4.767 125.235 120.400 0.113 0.000 2.394 83 K HA 0.448 4.768 4.320 0.000 0.000 0.260 83 K C -0.973 175.678 176.600 0.084 0.000 0.967 83 K CA -0.506 55.831 56.287 0.082 0.000 0.855 83 K CB 0.802 33.345 32.500 0.071 0.000 1.101 83 K HN 0.536 nan 8.250 nan 0.000 0.433 84 K N 4.201 124.638 120.400 0.062 0.000 2.159 84 K HA 0.527 4.847 4.320 0.000 0.000 0.266 84 K C -0.674 175.953 176.600 0.046 0.000 0.975 84 K CA -0.599 55.718 56.287 0.050 0.000 0.865 84 K CB 1.390 33.904 32.500 0.024 0.000 1.087 84 K HN 0.459 nan 8.250 nan 0.000 0.446 85 I N 4.078 124.677 120.570 0.049 0.000 2.571 85 I HA 0.274 4.444 4.170 0.000 0.000 0.289 85 I C -2.430 173.688 176.117 0.001 0.000 1.115 85 I CA -2.431 58.901 61.300 0.054 0.000 1.045 85 I CB 2.484 40.554 38.000 0.115 0.000 1.238 85 I HN 0.414 nan 8.210 nan 0.000 0.424 86 P HA 0.111 nan 4.420 nan 0.000 0.275 86 P C 0.805 178.090 177.300 -0.025 0.000 1.228 86 P CA -0.353 62.700 63.100 -0.078 0.000 0.786 86 P CB 1.839 33.509 31.700 -0.050 0.000 0.927 87 L N 1.929 123.101 121.223 -0.084 0.000 2.013 87 L HA -0.224 4.116 4.340 0.000 0.000 0.212 87 L C 2.440 179.349 176.870 0.064 0.000 1.073 87 L CA 1.951 56.850 54.840 0.098 0.000 0.753 87 L CB -0.484 41.593 42.059 0.031 0.000 0.890 87 L HN 0.524 nan 8.230 nan 0.000 0.432 88 E N -0.347 119.859 120.200 0.009 0.000 2.114 88 E HA -0.292 4.058 4.350 0.000 0.000 0.199 88 E C 2.073 178.672 176.600 -0.001 0.000 1.008 88 E CA 1.512 57.912 56.400 0.001 0.000 0.810 88 E CB 0.159 29.852 29.700 -0.011 0.000 0.739 88 E HN 0.350 nan 8.360 nan 0.000 0.456 89 K N -0.261 120.140 120.400 0.002 0.000 2.076 89 K HA -0.036 4.284 4.320 0.000 0.000 0.204 89 K C 2.013 178.583 176.600 -0.050 0.000 1.051 89 K CA 0.656 56.935 56.287 -0.013 0.000 0.949 89 K CB -0.165 32.336 32.500 0.002 0.000 0.726 89 K HN 0.263 nan 8.250 nan 0.000 0.443 90 M N 0.965 120.554 119.600 -0.019 0.000 2.446 90 M HA -0.064 4.416 4.480 0.000 0.000 0.263 90 M C 1.945 178.163 176.300 -0.136 0.000 1.066 90 M CA 1.110 56.353 55.300 -0.096 0.000 1.087 90 M CB -0.592 32.004 32.600 -0.007 0.000 1.406 90 M HN 0.057 nan 8.290 nan 0.000 0.459 91 L N -1.469 119.715 121.223 -0.065 0.000 2.249 91 L HA 0.013 4.353 4.340 0.000 0.000 0.207 91 L C 2.671 179.502 176.870 -0.066 0.000 1.090 91 L CA 0.502 55.312 54.840 -0.050 0.000 0.802 91 L CB -1.048 41.003 42.059 -0.013 0.000 0.947 91 L HN 0.179 nan 8.230 nan 0.000 0.453 92 A N 0.585 123.363 122.820 -0.071 0.000 1.849 92 A HA -0.153 4.167 4.320 0.000 0.000 0.217 92 A C 1.378 178.916 177.584 -0.076 0.000 1.202 92 A CA 2.229 54.231 52.037 -0.057 0.000 0.629 92 A CB -1.039 17.933 19.000 -0.048 0.000 0.834 92 A HN 0.468 nan 8.150 nan 0.000 0.447 93 T N -3.009 111.440 114.554 -0.175 0.000 2.888 93 T HA 0.487 4.837 4.350 0.000 0.000 0.284 93 T C -0.151 174.255 174.700 -0.489 0.000 1.017 93 T CA 0.075 62.068 62.100 -0.178 0.000 1.022 93 T CB 0.853 69.684 68.868 -0.062 0.000 1.013 93 T HN 0.897 nan 8.240 nan 0.000 0.465 94 H N 0.152 119.235 119.070 0.022 0.000 2.097 94 H HA -0.090 4.466 4.556 0.000 0.000 0.304 94 H C -2.365 172.972 175.328 0.016 0.000 0.833 94 H CA 0.175 56.235 56.048 0.019 0.000 1.006 94 H CB -1.379 28.392 29.762 0.016 0.000 1.562 94 H HN 0.566 nan 8.280 nan 0.000 0.290 95 P HA -0.095 nan 4.420 nan 0.000 0.230 95 P C 1.260 178.562 177.300 0.003 0.000 1.168 95 P CA 1.035 64.118 63.100 -0.027 0.000 0.793 95 P CB 0.346 32.038 31.700 -0.014 0.000 0.851 96 E N 0.466 120.683 120.200 0.028 0.000 2.533 96 E HA -0.158 4.192 4.350 0.000 0.000 0.203 96 E C 1.660 178.268 176.600 0.014 0.000 1.101 96 E CA 0.402 56.808 56.400 0.011 0.000 0.894 96 E CB -0.549 29.146 29.700 -0.008 0.000 0.843 96 E HN 0.073 nan 8.360 nan 0.000 0.552 97 R N 1.674 122.192 120.500 0.031 0.000 2.078 97 R HA -0.106 4.234 4.340 0.000 0.000 0.224 97 R C 2.568 178.864 176.300 -0.007 0.000 1.149 97 R CA 2.229 58.356 56.100 0.044 0.000 0.916 97 R CB -1.216 29.122 30.300 0.064 0.000 0.821 97 R HN 0.147 nan 8.270 nan 0.000 0.434 98 V N 0.187 120.045 119.914 -0.092 0.000 2.265 98 V HA -0.383 3.737 4.120 0.000 0.000 0.260 98 V C 2.235 178.293 176.094 -0.061 0.000 1.084 98 V CA 2.490 64.692 62.300 -0.163 0.000 1.086 98 V CB -1.380 30.393 31.823 -0.082 0.000 0.704 98 V HN 0.368 nan 8.190 nan 0.000 0.457 99 L N 0.472 121.681 121.223 -0.023 0.000 1.994 99 L HA -0.152 4.188 4.340 0.000 0.000 0.208 99 L C 2.888 179.753 176.870 -0.008 0.000 1.071 99 L CA 2.781 57.612 54.840 -0.015 0.000 0.745 99 L CB -1.149 40.894 42.059 -0.027 0.000 0.892 99 L HN 0.608 nan 8.230 nan 0.000 0.431 100 E N -1.047 119.148 120.200 -0.008 0.000 2.035 100 E HA -0.331 4.019 4.350 0.000 0.000 0.204 100 E C 2.081 178.780 176.600 0.165 0.000 1.025 100 E CA 1.569 57.971 56.400 0.004 0.000 0.835 100 E CB -0.518 29.270 29.700 0.146 0.000 0.764 100 E HN 0.514 nan 8.360 nan 0.000 0.457 101 H N 0.795 119.901 119.070 0.060 0.000 2.260 101 H HA -0.257 4.299 4.556 0.000 0.000 0.288 101 H C 2.068 177.411 175.328 0.026 0.000 1.094 101 H CA 2.386 58.442 56.048 0.014 0.000 1.197 101 H CB -0.474 29.182 29.762 -0.177 0.000 1.346 101 H HN 0.221 nan 8.280 nan 0.000 0.486 102 A N 0.365 123.328 122.820 0.238 0.000 1.892 102 A HA -0.169 4.151 4.320 0.000 0.000 0.218 102 A C 3.082 180.731 177.584 0.109 0.000 1.188 102 A CA 2.462 54.600 52.037 0.168 0.000 0.631 102 A CB -1.078 17.973 19.000 0.084 0.000 0.822 102 A HN 0.332 nan 8.150 nan 0.000 0.447 103 V N 0.058 120.010 119.914 0.063 0.000 2.261 103 V HA -0.291 3.829 4.120 0.000 0.000 0.246 103 V C 2.497 178.637 176.094 0.078 0.000 1.047 103 V CA 2.506 64.816 62.300 0.018 0.000 1.015 103 V CB -0.795 30.971 31.823 -0.095 0.000 0.642 103 V HN 0.680 nan 8.190 nan 0.000 0.446 104 K N 1.069 121.586 120.400 0.195 0.000 2.077 104 K HA -0.221 4.099 4.320 0.000 0.000 0.213 104 K C 1.976 178.635 176.600 0.098 0.000 1.051 104 K CA 2.033 58.471 56.287 0.252 0.000 0.929 104 K CB -1.025 31.596 32.500 0.202 0.000 0.715 104 K HN 0.483 nan 8.250 nan 0.000 0.451 105 G N -0.437 108.405 108.800 0.070 0.000 2.535 105 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 105 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 105 G C 1.205 176.133 174.900 0.047 0.000 1.122 105 G CA 0.954 46.087 45.100 0.054 0.000 0.769 105 G HN 0.336 nan 8.290 nan 0.000 0.549 106 M N -0.573 119.054 119.600 0.044 0.000 2.491 106 M HA 0.361 4.841 4.480 0.000 0.000 0.259 106 M C 0.431 176.742 176.300 0.018 0.000 1.163 106 M CA 0.028 55.342 55.300 0.023 0.000 1.109 106 M CB 0.549 33.156 32.600 0.011 0.000 1.353 106 M HN -0.068 nan 8.290 nan 0.000 0.500 107 L N 1.167 122.412 121.223 0.036 0.000 2.395 107 L HA 0.292 4.632 4.340 0.000 0.000 0.269 107 L C -1.977 174.916 176.870 0.039 0.000 1.133 107 L CA -1.969 52.895 54.840 0.039 0.000 0.812 107 L CB 0.068 42.172 42.059 0.075 0.000 1.125 107 L HN -0.190 nan 8.230 nan 0.000 0.452 108 P HA -0.060 nan 4.420 nan 0.000 0.273 108 P C -0.138 177.177 177.300 0.025 0.000 1.248 108 P CA 0.050 63.171 63.100 0.034 0.000 0.817 108 P CB 0.513 32.242 31.700 0.047 0.000 0.995 109 K N -0.360 120.050 120.400 0.017 0.000 2.329 109 K HA 0.186 4.506 4.320 0.000 0.000 0.198 109 K C 1.376 177.977 176.600 0.001 0.000 1.085 109 K CA 0.518 56.808 56.287 0.005 0.000 0.961 109 K CB -0.956 31.545 32.500 0.003 0.000 0.971 109 K HN 0.574 nan 8.250 nan 0.000 0.502 110 G N 2.962 111.766 108.800 0.007 0.000 2.785 110 G HA2 0.020 3.980 3.960 0.000 0.000 0.256 110 G HA3 0.020 3.980 3.960 0.000 0.000 0.256 110 G C -1.671 173.227 174.900 -0.002 0.000 1.248 110 G CA -0.646 44.455 45.100 0.002 0.000 0.914 110 G HN -0.052 nan 8.290 nan 0.000 0.580 111 P HA -0.216 nan 4.420 nan 0.000 0.207 111 P C 2.268 179.564 177.300 -0.006 0.000 1.115 111 P CA 2.113 65.207 63.100 -0.010 0.000 0.956 111 P CB -0.192 31.502 31.700 -0.011 0.000 0.774 112 L N -2.227 118.994 121.223 -0.005 0.000 2.137 112 L HA -0.152 4.188 4.340 0.000 0.000 0.213 112 L C 2.212 179.088 176.870 0.010 0.000 1.085 112 L CA 2.479 57.317 54.840 -0.003 0.000 0.760 112 L CB -1.916 40.138 42.059 -0.009 0.000 0.893 112 L HN 0.026 nan 8.230 nan 0.000 0.434 113 G N 0.215 109.026 108.800 0.019 0.000 2.517 113 G HA2 -0.262 3.698 3.960 0.000 0.000 0.222 113 G HA3 -0.262 3.698 3.960 0.000 0.000 0.222 113 G C 1.648 176.575 174.900 0.045 0.000 1.109 113 G CA 1.116 46.237 45.100 0.034 0.000 0.746 113 G HN 0.562 nan 8.290 nan 0.000 0.576 114 R N -0.662 119.852 120.500 0.023 0.000 2.080 114 R HA 0.185 4.525 4.340 0.000 0.000 0.222 114 R C 2.595 178.928 176.300 0.055 0.000 1.107 114 R CA 0.396 56.510 56.100 0.022 0.000 0.980 114 R CB -0.335 29.946 30.300 -0.032 0.000 0.879 114 R HN 0.188 nan 8.270 nan 0.000 0.439 115 R N 1.206 121.718 120.500 0.021 0.000 2.119 115 R HA -0.165 4.175 4.340 0.000 0.000 0.246 115 R C 2.163 178.459 176.300 -0.007 0.000 1.146 115 R CA 1.546 57.650 56.100 0.006 0.000 0.962 115 R CB -0.374 29.917 30.300 -0.015 0.000 0.863 115 R HN 0.173 nan 8.270 nan 0.000 0.442 116 L N -0.944 120.277 121.223 -0.003 0.000 2.093 116 L HA -0.162 4.178 4.340 0.000 0.000 0.208 116 L C 2.197 179.063 176.870 -0.006 0.000 1.085 116 L CA 1.095 55.910 54.840 -0.041 0.000 0.755 116 L CB -0.384 41.667 42.059 -0.014 0.000 0.904 116 L HN 0.205 nan 8.230 nan 0.000 0.435 117 F N 0.836 120.740 119.950 -0.077 0.000 2.146 117 F HA -0.212 4.315 4.527 0.000 0.000 0.298 117 F C 2.463 178.226 175.800 -0.062 0.000 1.096 117 F CA 1.409 59.369 58.000 -0.066 0.000 1.275 117 F CB -0.008 38.959 39.000 -0.055 0.000 1.008 117 F HN -0.139 nan 8.300 nan 0.000 0.480 118 K N 0.001 120.560 120.400 0.266 0.000 2.089 118 K HA -0.239 4.081 4.320 0.000 0.000 0.210 118 K C 2.069 178.707 176.600 0.064 0.000 1.048 118 K CA 1.537 57.929 56.287 0.175 0.000 0.926 118 K CB -0.247 32.313 32.500 0.100 0.000 0.714 118 K HN 0.170 nan 8.250 nan 0.000 0.448 119 R N 1.029 121.487 120.500 -0.070 0.000 2.091 119 R HA -0.081 4.259 4.340 0.000 0.000 0.238 119 R C 1.385 177.614 176.300 -0.118 0.000 1.136 119 R CA 0.654 56.620 56.100 -0.223 0.000 0.959 119 R CB -1.116 28.879 30.300 -0.507 0.000 0.856 119 R HN 0.282 nan 8.270 nan 0.000 0.437 120 L N 2.362 123.477 121.223 -0.180 0.000 2.418 120 L HA 0.109 4.449 4.340 0.000 0.000 0.274 120 L C -0.570 176.219 176.870 -0.135 0.000 1.135 120 L CA -0.085 54.641 54.840 -0.191 0.000 0.870 120 L CB 0.394 42.238 42.059 -0.357 0.000 1.154 120 L HN -0.193 nan 8.230 nan 0.000 0.462 121 K N 3.900 124.296 120.400 -0.007 0.000 2.244 121 K HA 0.622 4.942 4.320 0.000 0.000 0.260 121 K C -1.297 175.251 176.600 -0.086 0.000 0.951 121 K CA -0.358 55.922 56.287 -0.011 0.000 0.826 121 K CB 2.123 34.786 32.500 0.271 0.000 1.108 121 K HN 0.408 nan 8.250 nan 0.000 0.433 122 V N 4.516 124.219 119.914 -0.352 0.000 2.656 122 V HA 0.553 4.673 4.120 0.000 0.000 0.307 122 V C -1.286 174.534 176.094 -0.457 0.000 1.051 122 V CA -0.855 61.303 62.300 -0.237 0.000 0.893 122 V CB 1.190 32.924 31.823 -0.148 0.000 0.999 122 V HN 0.616 nan 8.190 nan 0.000 0.426 123 Y N 1.265 121.585 120.300 0.032 0.000 2.609 123 Y HA 0.766 5.316 4.550 0.000 0.000 0.342 123 Y C 0.209 176.135 175.900 0.043 0.000 1.058 123 Y CA -1.133 56.998 58.100 0.052 0.000 1.055 123 Y CB 2.211 40.719 38.460 0.080 0.000 1.292 123 Y HN 0.603 nan 8.280 nan 0.000 0.476 124 A N 0.693 123.641 122.820 0.213 0.000 3.047 124 A HA 0.659 4.979 4.320 0.000 0.000 0.337 124 A C 0.432 178.087 177.584 0.120 0.000 1.143 124 A CA 0.348 52.462 52.037 0.129 0.000 0.905 124 A CB -0.820 18.233 19.000 0.090 0.000 1.088 124 A HN 0.983 nan 8.150 nan 0.000 0.488 125 G N 1.149 110.021 108.800 0.120 0.000 2.463 125 G HA2 0.447 4.407 3.960 0.000 0.000 0.211 125 G HA3 0.447 4.407 3.960 0.000 0.000 0.211 125 G C -1.340 173.598 174.900 0.062 0.000 1.881 125 G CA -0.128 45.024 45.100 0.086 0.000 0.722 125 G HN 0.492 nan 8.290 nan 0.000 0.709 126 P HA 0.242 nan 4.420 nan 0.000 0.302 126 P C -0.769 176.585 177.300 0.089 0.000 1.301 126 P CA 0.521 63.671 63.100 0.084 0.000 0.770 126 P CB 0.137 31.882 31.700 0.074 0.000 1.458 127 D N -4.103 116.391 120.400 0.157 0.000 10.599 127 D HA -0.008 4.632 4.640 0.000 0.000 0.340 127 D C -0.179 176.187 176.300 0.109 0.000 3.145 127 D CA 0.665 54.718 54.000 0.088 0.000 2.668 127 D CB -0.983 39.800 40.800 -0.028 0.000 1.254 127 D HN 0.936 nan 8.370 nan 0.000 0.949 128 H N -3.638 115.293 119.070 -0.231 0.000 2.848 128 H HA 0.340 4.896 4.556 0.000 0.000 0.257 128 H C -2.792 172.406 175.328 -0.216 0.000 1.477 128 H CA -1.087 54.664 56.048 -0.495 0.000 1.143 128 H CB -0.660 28.698 29.762 -0.673 0.000 1.820 128 H HN 0.249 nan 8.280 nan 0.000 0.594 129 P HA 0.023 nan 4.420 nan 0.000 0.263 129 P C 0.120 177.131 177.300 -0.481 0.000 1.386 129 P CA 0.445 63.374 63.100 -0.286 0.000 0.797 129 P CB -0.997 30.617 31.700 -0.142 0.000 1.381 130 H N -0.504 118.334 119.070 -0.388 0.000 1.883 130 H HA -0.258 4.298 4.556 0.000 0.000 0.341 130 H C 0.973 176.167 175.328 -0.223 0.000 0.878 130 H CA 0.628 56.495 56.048 -0.301 0.000 1.108 130 H CB -1.087 28.455 29.762 -0.367 0.000 1.561 130 H HN 0.378 nan 8.280 nan 0.000 0.328 131 Q N 0.770 120.360 119.800 -0.350 0.000 1.803 131 Q HA -0.073 4.267 4.340 0.000 0.000 0.284 131 Q C 1.055 176.834 176.000 -0.368 0.000 1.004 131 Q CA 1.962 57.510 55.803 -0.426 0.000 0.889 131 Q CB 0.077 28.441 28.738 -0.624 0.000 0.949 131 Q HN 0.679 nan 8.270 nan 0.000 0.418 132 A N -0.596 121.906 122.820 -0.530 0.000 3.944 132 A HA 0.165 4.485 4.320 0.000 0.000 0.151 132 A C 1.274 178.715 177.584 -0.239 0.000 1.301 132 A CA 0.442 52.247 52.037 -0.387 0.000 1.020 132 A CB -0.472 18.233 19.000 -0.492 0.000 1.627 132 A HN 0.632 nan 8.150 nan 0.000 0.661 133 Q N -1.052 118.662 119.800 -0.142 0.000 1.827 133 Q HA -0.316 4.024 4.340 0.000 0.000 0.349 133 Q C 0.441 176.475 176.000 0.056 0.000 1.056 133 Q CA 3.051 58.865 55.803 0.019 0.000 0.881 133 Q CB -0.156 28.671 28.738 0.149 0.000 0.987 133 Q HN 0.705 nan 8.270 nan 0.000 0.422 134 R N -0.211 120.374 120.500 0.142 0.000 3.527 134 R HA -0.103 4.237 4.340 0.000 0.000 0.288 134 R C -2.559 173.806 176.300 0.109 0.000 1.146 134 R CA 0.390 56.575 56.100 0.143 0.000 0.778 134 R CB -1.560 28.821 30.300 0.134 0.000 1.289 134 R HN 0.368 nan 8.270 nan 0.000 0.454 135 P HA 0.026 nan 4.420 nan 0.000 0.269 135 P C -0.024 177.315 177.300 0.065 0.000 1.252 135 P CA 0.300 63.449 63.100 0.081 0.000 0.780 135 P CB 0.874 32.626 31.700 0.087 0.000 0.829 136 E N 3.685 123.914 120.200 0.049 0.000 2.461 136 E HA -0.030 4.320 4.350 0.000 0.000 0.263 136 E C 0.262 176.878 176.600 0.028 0.000 1.143 136 E CA 0.325 56.746 56.400 0.034 0.000 0.994 136 E CB 0.473 30.190 29.700 0.028 0.000 0.973 136 E HN 0.328 nan 8.360 nan 0.000 0.457 137 K N 0.958 121.368 120.400 0.018 0.000 1.790 137 K HA 0.583 4.903 4.320 0.000 0.000 0.263 137 K C -0.632 175.972 176.600 0.006 0.000 0.838 137 K CA -0.531 55.763 56.287 0.011 0.000 0.662 137 K CB 0.488 32.989 32.500 0.001 0.000 2.216 137 K HN 0.633 nan 8.250 nan 0.000 0.769 138 L N 0.000 121.223 121.223 -0.001 0.000 2.949 138 L HA 0.000 4.340 4.340 0.000 0.000 0.249 138 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 138 L CB 0.000 42.060 42.059 0.002 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502