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 2qnf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLLTGKLYKE EKQKFYDAQN GKCLICQREL NPDVQANHLD HDNELNGPKA DATA SEQUENCE GKVRGLLCNL CNAAEGQMKH KFNRSGLKGQ GVDYLEWLEN LLTYLKSDYT DATA SEQUENCE QNNIHPNFVG DKSKEFSRLG KEEMMAEMLQ RGFEYNESDT KTQLIASFKK DATA SEQUENCE QLRKSLK 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 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.631 32.600 0.051 0.000 1.302 2 L N 3.322 124.572 121.223 0.044 0.000 2.313 2 L HA 0.446 4.789 4.340 0.005 0.000 0.282 2 L C 0.257 177.157 176.870 0.051 0.000 1.092 2 L CA -0.128 54.737 54.840 0.042 0.000 0.831 2 L CB 0.859 42.934 42.059 0.025 0.000 1.159 2 L HN 0.458 nan 8.230 nan 0.000 0.442 3 L N 5.528 126.792 121.223 0.069 0.000 2.858 3 L HA 0.027 4.370 4.340 0.005 0.000 0.243 3 L C 1.091 178.004 176.870 0.072 0.000 1.416 3 L CA 0.040 54.943 54.840 0.104 0.000 1.182 3 L CB -1.405 40.765 42.059 0.186 0.000 1.564 3 L HN 0.794 nan 8.230 nan 0.000 0.436 4 T N -0.633 113.943 114.554 0.038 0.000 2.753 4 T HA 0.461 4.814 4.350 0.005 0.000 0.309 4 T C 1.182 175.899 174.700 0.029 0.000 1.043 4 T CA 0.507 62.612 62.100 0.009 0.000 0.964 4 T CB 1.010 69.880 68.868 0.003 0.000 1.206 4 T HN 0.659 nan 8.240 nan 0.000 0.528 5 G N 1.239 110.046 108.800 0.012 0.000 2.578 5 G HA2 -0.323 3.640 3.960 0.005 0.000 0.313 5 G HA3 -0.323 3.640 3.960 0.005 0.000 0.313 5 G C 0.606 175.541 174.900 0.059 0.000 1.324 5 G CA 0.943 46.059 45.100 0.026 0.000 0.955 5 G HN 1.058 nan 8.290 nan 0.000 0.541 6 K N 0.168 120.604 120.400 0.061 0.000 2.486 6 K HA 0.303 4.626 4.320 0.005 0.000 0.194 6 K C 2.262 178.919 176.600 0.095 0.000 1.033 6 K CA 0.860 57.195 56.287 0.079 0.000 1.004 6 K CB -0.030 32.500 32.500 0.051 0.000 0.798 6 K HN 0.434 nan 8.250 nan 0.000 0.495 7 L N 0.495 121.774 121.223 0.093 0.000 2.551 7 L HA -0.167 4.176 4.340 0.005 0.000 0.230 7 L C 2.166 179.118 176.870 0.136 0.000 1.163 7 L CA 0.866 55.762 54.840 0.094 0.000 0.826 7 L CB -0.676 41.434 42.059 0.085 0.000 0.943 7 L HN 0.207 nan 8.230 nan 0.000 0.452 8 Y N 1.262 121.573 120.300 0.019 0.000 2.130 8 Y HA -0.196 4.357 4.550 0.005 0.000 0.287 8 Y C 2.535 178.449 175.900 0.024 0.000 1.124 8 Y CA 1.438 59.547 58.100 0.016 0.000 1.118 8 Y CB -0.091 38.367 38.460 -0.003 0.000 0.994 8 Y HN -0.029 nan 8.280 nan 0.000 0.497 9 K N 0.136 120.546 120.400 0.017 0.000 2.063 9 K HA -0.205 4.119 4.320 0.005 0.000 0.208 9 K C 1.981 178.547 176.600 -0.057 0.000 1.048 9 K CA 1.912 58.154 56.287 -0.074 0.000 0.928 9 K CB -0.242 32.261 32.500 0.006 0.000 0.713 9 K HN 0.455 nan 8.250 nan 0.000 0.442 10 E N 0.812 121.011 120.200 -0.001 0.000 2.058 10 E HA -0.256 4.097 4.350 0.005 0.000 0.194 10 E C 2.062 178.677 176.600 0.025 0.000 0.997 10 E CA 1.422 57.831 56.400 0.014 0.000 0.801 10 E CB -0.005 29.712 29.700 0.030 0.000 0.746 10 E HN 0.293 nan 8.360 nan 0.000 0.450 11 E N 1.075 121.299 120.200 0.039 0.000 2.204 11 E HA -0.156 4.197 4.350 0.005 0.000 0.194 11 E C 1.642 178.338 176.600 0.161 0.000 0.989 11 E CA 1.012 57.483 56.400 0.119 0.000 0.824 11 E CB 0.163 29.963 29.700 0.167 0.000 0.756 11 E HN 0.077 nan 8.360 nan 0.000 0.477 12 K N -0.221 120.175 120.400 -0.006 0.000 2.097 12 K HA -0.176 4.147 4.320 0.005 0.000 0.205 12 K C 2.198 178.849 176.600 0.085 0.000 1.050 12 K CA 1.249 57.528 56.287 -0.013 0.000 0.938 12 K CB -0.067 32.323 32.500 -0.185 0.000 0.718 12 K HN 0.035 nan 8.250 nan 0.000 0.442 13 Q N 1.682 121.510 119.800 0.047 0.000 1.975 13 Q HA -0.171 4.172 4.340 0.005 0.000 0.205 13 Q C 1.624 177.708 176.000 0.140 0.000 0.990 13 Q CA 1.909 57.764 55.803 0.087 0.000 0.845 13 Q CB -0.025 28.740 28.738 0.045 0.000 0.913 13 Q HN 0.106 nan 8.270 nan 0.000 0.420 14 K N -0.726 119.718 120.400 0.074 0.000 2.049 14 K HA -0.236 4.087 4.320 0.005 0.000 0.219 14 K C 1.992 178.579 176.600 -0.020 0.000 1.056 14 K CA 1.932 58.213 56.287 -0.009 0.000 0.946 14 K CB -0.544 31.900 32.500 -0.094 0.000 0.723 14 K HN 0.188 nan 8.250 nan 0.000 0.453 15 F N -0.493 119.482 119.950 0.043 0.000 2.269 15 F HA -0.182 4.348 4.527 0.006 0.000 0.301 15 F C 2.329 178.183 175.800 0.090 0.000 1.082 15 F CA 1.070 59.098 58.000 0.047 0.000 1.360 15 F CB -0.346 38.674 39.000 0.033 0.000 1.041 15 F HN 0.130 nan 8.300 nan 0.000 0.512 16 Y N 0.739 121.120 120.300 0.134 0.000 2.314 16 Y HA -0.157 4.396 4.550 0.005 0.000 0.293 16 Y C 1.941 177.863 175.900 0.037 0.000 1.129 16 Y CA 1.456 59.596 58.100 0.068 0.000 1.201 16 Y CB -0.476 38.002 38.460 0.032 0.000 0.999 16 Y HN -0.050 nan 8.280 nan 0.000 0.541 17 D N 0.103 120.525 120.400 0.036 0.000 2.106 17 D HA -0.067 4.576 4.640 0.005 0.000 0.203 17 D C 2.340 178.580 176.300 -0.100 0.000 0.977 17 D CA 1.520 55.460 54.000 -0.099 0.000 0.844 17 D CB -0.817 39.971 40.800 -0.020 0.000 1.002 17 D HN 0.362 nan 8.370 nan 0.000 0.461 18 A N 0.821 123.601 122.820 -0.068 0.000 2.042 18 A HA -0.243 4.080 4.320 0.005 0.000 0.222 18 A C 1.779 179.337 177.584 -0.044 0.000 1.167 18 A CA 1.533 53.526 52.037 -0.074 0.000 0.649 18 A CB -0.626 18.299 19.000 -0.125 0.000 0.809 18 A HN 0.319 nan 8.150 nan 0.000 0.457 19 Q N -1.023 118.762 119.800 -0.025 0.000 2.246 19 Q HA 0.089 4.432 4.340 0.005 0.000 0.202 19 Q C -0.278 175.672 176.000 -0.083 0.000 0.883 19 Q CA -0.078 55.716 55.803 -0.014 0.000 0.952 19 Q CB 0.254 29.026 28.738 0.056 0.000 1.078 19 Q HN 0.643 nan 8.270 nan 0.000 0.493 20 N N -0.013 118.600 118.700 -0.145 0.000 2.713 20 N HA -0.209 4.534 4.740 0.005 0.000 0.251 20 N C 0.612 175.965 175.510 -0.262 0.000 1.117 20 N CA 1.335 54.277 53.050 -0.180 0.000 0.770 20 N CB -1.517 36.909 38.487 -0.101 0.000 1.137 20 N HN 0.634 nan 8.380 nan 0.000 0.566 21 G N -0.983 107.574 108.800 -0.406 0.000 2.137 21 G HA2 -0.328 3.635 3.960 0.005 0.000 0.237 21 G HA3 -0.328 3.635 3.960 0.005 0.000 0.237 21 G C -0.195 174.656 174.900 -0.082 0.000 1.002 21 G CA 0.765 45.607 45.100 -0.429 0.000 0.702 21 G HN 0.544 nan 8.290 nan 0.000 0.515 22 K N -0.705 119.670 120.400 -0.041 0.000 2.318 22 K HA 0.559 4.882 4.320 0.005 0.000 0.249 22 K C 0.202 176.825 176.600 0.038 0.000 0.942 22 K CA -0.646 55.646 56.287 0.009 0.000 0.808 22 K CB 2.331 34.827 32.500 -0.006 0.000 1.189 22 K HN 0.332 nan 8.250 nan 0.000 0.428 23 C N 4.031 123.358 119.300 0.045 0.000 2.629 23 C HA 0.161 4.624 4.460 0.005 0.000 0.410 23 C C 1.622 176.636 174.990 0.040 0.000 1.339 23 C CA -0.500 58.547 59.018 0.049 0.000 1.810 23 C CB -1.248 26.520 27.740 0.046 0.000 2.549 23 C HN 0.847 nan 8.230 nan 0.000 0.589 24 L N 6.167 127.417 121.223 0.045 0.000 2.784 24 L HA -0.008 4.335 4.340 0.005 0.000 0.247 24 L C 1.181 178.070 176.870 0.031 0.000 1.162 24 L CA 0.753 55.616 54.840 0.039 0.000 0.881 24 L CB -0.714 41.373 42.059 0.046 0.000 1.032 24 L HN 0.790 nan 8.230 nan 0.000 0.446 25 I N -1.817 118.772 120.570 0.032 0.000 3.626 25 I HA -0.112 4.061 4.170 0.005 0.000 0.256 25 I C 2.164 178.296 176.117 0.026 0.000 1.105 25 I CA 0.288 61.605 61.300 0.028 0.000 1.656 25 I CB 0.016 38.037 38.000 0.034 0.000 1.672 25 I HN 0.255 nan 8.210 nan 0.000 0.421 26 C N 0.701 120.019 119.300 0.030 0.000 2.472 26 C HA 0.074 4.537 4.460 0.005 0.000 0.278 26 C C 1.363 176.366 174.990 0.022 0.000 1.447 26 C CA -0.298 58.736 59.018 0.026 0.000 1.773 26 C CB -0.631 27.128 27.740 0.030 0.000 1.793 26 C HN 0.729 nan 8.230 nan 0.000 0.544 27 Q N -0.156 119.658 119.800 0.023 0.000 2.406 27 Q HA -0.191 4.153 4.340 0.005 0.000 0.236 27 Q C 0.392 176.403 176.000 0.017 0.000 0.799 27 Q CA 1.387 57.201 55.803 0.018 0.000 1.286 27 Q CB -1.391 27.354 28.738 0.012 0.000 1.615 27 Q HN 0.831 nan 8.270 nan 0.000 0.621 28 R N 0.435 120.948 120.500 0.022 0.000 2.519 28 R HA 0.425 4.768 4.340 0.005 0.000 0.244 28 R C 0.455 176.771 176.300 0.027 0.000 1.241 28 R CA -0.590 55.523 56.100 0.022 0.000 1.120 28 R CB 0.426 30.740 30.300 0.023 0.000 1.333 28 R HN 0.110 nan 8.270 nan 0.000 0.587 29 E N 1.241 121.459 120.200 0.029 0.000 2.229 29 E HA 0.135 4.488 4.350 0.005 0.000 0.283 29 E C -0.583 176.054 176.600 0.061 0.000 1.030 29 E CA -0.350 56.075 56.400 0.042 0.000 0.836 29 E CB 0.609 30.332 29.700 0.037 0.000 1.068 29 E HN 0.260 nan 8.360 nan 0.000 0.401 30 L N 4.106 125.389 121.223 0.100 0.000 2.485 30 L HA 0.047 4.390 4.340 0.005 0.000 0.275 30 L C 1.193 178.118 176.870 0.091 0.000 1.207 30 L CA -0.141 54.765 54.840 0.110 0.000 0.855 30 L CB 0.042 42.225 42.059 0.208 0.000 1.114 30 L HN 0.659 nan 8.230 nan 0.000 0.485 31 N N 4.387 123.098 118.700 0.018 0.000 2.293 31 N HA -0.047 4.696 4.740 0.005 0.000 0.253 31 N C -1.486 174.015 175.510 -0.016 0.000 1.248 31 N CA -0.905 52.139 53.050 -0.009 0.000 0.845 31 N CB 1.122 39.577 38.487 -0.052 0.000 1.073 31 N HN 0.427 nan 8.380 nan 0.000 0.464 32 P HA -0.136 nan 4.420 nan 0.000 0.218 32 P C 0.118 177.357 177.300 -0.101 0.000 1.148 32 P CA 1.008 64.110 63.100 0.004 0.000 0.822 32 P CB 0.034 31.749 31.700 0.025 0.000 0.784 33 D N 0.675 121.014 120.400 -0.102 0.000 2.385 33 D HA 0.010 4.653 4.640 0.005 0.000 0.260 33 D C 1.408 177.577 176.300 -0.218 0.000 1.326 33 D CA -0.030 53.892 54.000 -0.130 0.000 1.023 33 D CB 0.320 41.067 40.800 -0.089 0.000 1.083 33 D HN -0.204 nan 8.370 nan 0.000 0.517 34 V N 4.065 123.773 119.914 -0.344 0.000 2.222 34 V HA -0.316 3.808 4.120 0.005 0.000 0.252 34 V C 2.304 178.213 176.094 -0.308 0.000 1.060 34 V CA 1.641 63.628 62.300 -0.521 0.000 1.027 34 V CB -0.569 30.886 31.823 -0.614 0.000 0.644 34 V HN 0.582 nan 8.190 nan 0.000 0.448 35 Q N -0.349 119.326 119.800 -0.209 0.000 2.541 35 Q HA 0.024 4.367 4.340 0.005 0.000 0.215 35 Q C 1.924 177.853 176.000 -0.118 0.000 0.977 35 Q CA 1.160 56.875 55.803 -0.147 0.000 0.934 35 Q CB -0.365 28.314 28.738 -0.098 0.000 0.988 35 Q HN 0.738 nan 8.270 nan 0.000 0.521 36 A N 0.466 123.204 122.820 -0.137 0.000 2.308 36 A HA 0.067 4.391 4.320 0.005 0.000 0.217 36 A C 0.482 177.935 177.584 -0.218 0.000 1.216 36 A CA -0.259 51.701 52.037 -0.128 0.000 0.864 36 A CB 0.200 19.137 19.000 -0.104 0.000 0.902 36 A HN 0.125 nan 8.150 nan 0.000 0.499 37 N N 0.841 119.406 118.700 -0.224 0.000 2.487 37 N HA 0.217 4.960 4.740 0.005 0.000 0.292 37 N C -1.099 174.269 175.510 -0.236 0.000 1.108 37 N CA -0.342 52.538 53.050 -0.284 0.000 0.956 37 N CB 0.518 38.910 38.487 -0.159 0.000 1.176 37 N HN 0.306 nan 8.380 nan 0.000 0.484 38 H N 1.414 120.479 119.070 -0.008 0.000 2.767 38 H HA 0.076 4.635 4.556 0.006 0.000 0.316 38 H C 0.020 175.339 175.328 -0.016 0.000 1.059 38 H CA -0.389 55.661 56.048 0.003 0.000 1.461 38 H CB 0.911 30.688 29.762 0.025 0.000 1.475 38 H HN 0.292 nan 8.280 nan 0.000 0.531 39 L N 4.397 125.675 121.223 0.092 0.000 2.358 39 L HA 0.179 4.522 4.340 0.005 0.000 0.274 39 L C 0.124 177.031 176.870 0.062 0.000 1.136 39 L CA -0.540 54.294 54.840 -0.011 0.000 0.970 39 L CB -0.619 41.363 42.059 -0.129 0.000 1.314 39 L HN 0.491 nan 8.230 nan 0.000 0.427 40 D N 3.117 123.559 120.400 0.070 0.000 2.364 40 D HA 0.171 4.815 4.640 0.005 0.000 0.236 40 D C -0.340 176.060 176.300 0.168 0.000 1.221 40 D CA 0.966 55.039 54.000 0.122 0.000 0.891 40 D CB 0.418 41.255 40.800 0.061 0.000 1.190 40 D HN 0.724 nan 8.370 nan 0.000 0.449 41 H N -0.062 119.003 119.070 -0.008 0.000 3.094 41 H HA 0.217 4.776 4.556 0.006 0.000 0.335 41 H C -1.603 173.732 175.328 0.012 0.000 1.254 41 H CA -0.964 55.081 56.048 -0.005 0.000 1.240 41 H CB 0.313 30.082 29.762 0.010 0.000 1.936 41 H HN 0.319 nan 8.280 nan 0.000 0.536 42 D N 1.024 121.360 120.400 -0.108 0.000 2.417 42 D HA 0.011 4.654 4.640 0.005 0.000 0.250 42 D C 0.677 176.827 176.300 -0.251 0.000 1.166 42 D CA 0.151 54.058 54.000 -0.155 0.000 0.881 42 D CB 0.606 41.389 40.800 -0.028 0.000 1.164 42 D HN 0.672 nan 8.370 nan 0.000 0.467 43 N N 1.873 120.406 118.700 -0.279 0.000 2.236 43 N HA 0.015 4.758 4.740 0.005 0.000 0.196 43 N C 0.025 175.501 175.510 -0.056 0.000 1.114 43 N CA -0.283 52.651 53.050 -0.194 0.000 0.859 43 N CB -0.027 38.328 38.487 -0.219 0.000 0.982 43 N HN 0.374 nan 8.380 nan 0.000 0.493 44 E N 0.219 120.396 120.200 -0.037 0.000 2.422 44 E HA 0.060 4.413 4.350 0.005 0.000 0.260 44 E C 0.481 177.088 176.600 0.011 0.000 1.108 44 E CA 0.051 56.448 56.400 -0.005 0.000 0.943 44 E CB 0.926 30.631 29.700 0.008 0.000 0.961 44 E HN 0.211 nan 8.360 nan 0.000 0.443 45 L N 0.940 122.172 121.223 0.015 0.000 2.616 45 L HA 0.176 4.519 4.340 0.005 0.000 0.229 45 L C 0.211 177.094 176.870 0.021 0.000 1.110 45 L CA 0.018 54.870 54.840 0.019 0.000 0.884 45 L CB -0.185 41.884 42.059 0.016 0.000 1.115 45 L HN 0.379 nan 8.230 nan 0.000 0.481 46 N N 0.254 118.967 118.700 0.021 0.000 2.469 46 N HA 0.628 5.371 4.740 0.005 0.000 0.286 46 N C -0.010 175.514 175.510 0.024 0.000 1.275 46 N CA 0.278 53.341 53.050 0.021 0.000 0.790 46 N CB 2.109 40.607 38.487 0.019 0.000 1.446 46 N HN 0.028 nan 8.380 nan 0.000 0.501 47 G N 0.656 109.470 108.800 0.024 0.000 2.746 47 G HA2 -0.145 3.818 3.960 0.005 0.000 0.685 47 G HA3 -0.145 3.818 3.960 0.005 0.000 0.685 47 G C -1.925 172.991 174.900 0.027 0.000 1.350 47 G CA -0.492 44.623 45.100 0.025 0.000 0.837 47 G HN 0.452 nan 8.290 nan 0.000 0.564 48 P HA -0.001 nan 4.420 nan 0.000 0.222 48 P C 1.140 178.462 177.300 0.035 0.000 1.153 48 P CA 1.126 64.244 63.100 0.031 0.000 0.798 48 P CB 0.068 31.785 31.700 0.028 0.000 0.796 49 K N 0.227 120.648 120.400 0.034 0.000 2.551 49 K HA 0.221 4.544 4.320 0.005 0.000 0.192 49 K C 0.816 177.439 176.600 0.039 0.000 1.027 49 K CA -0.176 56.133 56.287 0.037 0.000 1.059 49 K CB -0.134 32.385 32.500 0.033 0.000 0.831 49 K HN 0.061 nan 8.250 nan 0.000 0.508 50 A N 1.151 123.994 122.820 0.039 0.000 2.444 50 A HA 0.371 4.694 4.320 0.005 0.000 0.287 50 A C 1.241 178.862 177.584 0.061 0.000 1.195 50 A CA 0.527 52.589 52.037 0.042 0.000 0.858 50 A CB -0.583 18.439 19.000 0.036 0.000 1.117 50 A HN 0.512 nan 8.150 nan 0.000 0.521 51 G N 2.112 110.960 108.800 0.078 0.000 2.168 51 G HA2 -0.234 3.729 3.960 0.005 0.000 0.263 51 G HA3 -0.234 3.729 3.960 0.005 0.000 0.263 51 G C 0.248 175.245 174.900 0.163 0.000 0.977 51 G CA 0.571 45.761 45.100 0.150 0.000 0.659 51 G HN 0.708 nan 8.290 nan 0.000 0.533 52 K N 0.840 121.310 120.400 0.116 0.000 2.218 52 K HA 0.497 4.820 4.320 0.005 0.000 0.276 52 K C 1.154 177.824 176.600 0.117 0.000 1.022 52 K CA -0.091 56.259 56.287 0.105 0.000 0.946 52 K CB 1.936 34.485 32.500 0.081 0.000 1.000 52 K HN 0.660 nan 8.250 nan 0.000 0.468 53 V N 0.450 120.418 119.914 0.089 0.000 2.963 53 V HA 0.187 4.311 4.120 0.005 0.000 0.306 53 V C 0.873 176.940 176.094 -0.044 0.000 1.077 53 V CA -0.160 62.152 62.300 0.021 0.000 1.124 53 V CB 0.398 32.149 31.823 -0.121 0.000 0.987 53 V HN 0.768 nan 8.190 nan 0.000 0.487 54 R N 1.711 122.154 120.500 -0.095 0.000 2.487 54 R HA 0.528 4.872 4.340 0.005 0.000 0.272 54 R C 0.627 176.835 176.300 -0.155 0.000 0.928 54 R CA 0.423 56.480 56.100 -0.073 0.000 1.077 54 R CB 1.201 31.494 30.300 -0.011 0.000 1.265 54 R HN 1.282 nan 8.270 nan 0.000 0.537 55 G N 1.346 109.917 108.800 -0.382 0.000 2.348 55 G HA2 -0.047 3.917 3.960 0.005 0.000 0.606 55 G HA3 -0.047 3.917 3.960 0.005 0.000 0.606 55 G C -1.828 172.938 174.900 -0.223 0.000 1.466 55 G CA -1.125 43.745 45.100 -0.384 0.000 0.950 55 G HN 0.007 nan 8.290 nan 0.000 0.657 56 L N 1.854 122.997 121.223 -0.134 0.000 2.369 56 L HA 0.713 5.056 4.340 0.005 0.000 0.279 56 L C 0.254 177.140 176.870 0.027 0.000 1.108 56 L CA -0.238 54.582 54.840 -0.033 0.000 0.852 56 L CB -0.022 42.058 42.059 0.035 0.000 1.169 56 L HN 0.496 nan 8.230 nan 0.000 0.452 57 L N 4.447 125.691 121.223 0.035 0.000 2.313 57 L HA 0.572 4.915 4.340 0.005 0.000 0.268 57 L C 0.190 177.087 176.870 0.046 0.000 1.010 57 L CA -1.171 53.701 54.840 0.054 0.000 0.814 57 L CB 1.393 43.492 42.059 0.067 0.000 1.304 57 L HN 0.709 nan 8.230 nan 0.000 0.441 58 C N -0.360 118.967 119.300 0.044 0.000 2.657 58 C HA 0.143 4.606 4.460 0.005 0.000 0.404 58 C C 1.847 176.864 174.990 0.045 0.000 1.291 58 C CA -0.655 58.370 59.018 0.012 0.000 2.218 58 C CB 0.035 27.789 27.740 0.023 0.000 2.687 58 C HN 1.000 nan 8.230 nan 0.000 0.634 59 N N 2.548 121.217 118.700 -0.052 0.000 2.027 59 N HA -0.264 4.479 4.740 0.005 0.000 0.200 59 N C 1.254 176.916 175.510 0.254 0.000 1.042 59 N CA 2.340 55.466 53.050 0.128 0.000 0.871 59 N CB -1.019 37.492 38.487 0.041 0.000 1.063 59 N HN 0.878 nan 8.380 nan 0.000 0.438 60 L N -0.073 121.223 121.223 0.123 0.000 2.010 60 L HA -0.279 4.064 4.340 0.005 0.000 0.219 60 L C 2.708 179.635 176.870 0.095 0.000 1.077 60 L CA 2.008 56.904 54.840 0.094 0.000 0.773 60 L CB -0.793 41.303 42.059 0.062 0.000 0.892 60 L HN 0.366 nan 8.230 nan 0.000 0.436 61 C N -0.896 118.459 119.300 0.093 0.000 2.435 61 C HA -0.093 4.370 4.460 0.005 0.000 0.279 61 C C 2.593 177.637 174.990 0.091 0.000 1.321 61 C CA 0.837 59.904 59.018 0.081 0.000 1.752 61 C CB -1.189 26.592 27.740 0.067 0.000 1.959 61 C HN 0.581 nan 8.230 nan 0.000 0.500 62 N N 1.218 119.997 118.700 0.131 0.000 2.331 62 N HA -0.021 4.722 4.740 0.005 0.000 0.180 62 N C 1.667 177.199 175.510 0.036 0.000 1.019 62 N CA 1.433 54.542 53.050 0.097 0.000 0.881 62 N CB -0.190 38.380 38.487 0.139 0.000 0.972 62 N HN 0.460 nan 8.380 nan 0.000 0.435 63 A N 0.236 123.081 122.820 0.042 0.000 1.898 63 A HA 0.129 4.452 4.320 0.005 0.000 0.216 63 A C 2.300 179.899 177.584 0.025 0.000 1.181 63 A CA 1.681 53.721 52.037 0.004 0.000 0.620 63 A CB -0.921 18.094 19.000 0.025 0.000 0.819 63 A HN 0.355 nan 8.150 nan 0.000 0.442 64 A N -0.736 122.114 122.820 0.050 0.000 1.929 64 A HA -0.087 4.236 4.320 0.005 0.000 0.216 64 A C 2.027 179.656 177.584 0.075 0.000 1.176 64 A CA 1.565 53.640 52.037 0.063 0.000 0.628 64 A CB -0.402 18.639 19.000 0.069 0.000 0.816 64 A HN 0.473 nan 8.150 nan 0.000 0.444 65 E N 0.295 120.537 120.200 0.071 0.000 2.021 65 E HA -0.195 4.158 4.350 0.005 0.000 0.200 65 E C 2.208 178.853 176.600 0.075 0.000 1.015 65 E CA 1.712 58.164 56.400 0.085 0.000 0.824 65 E CB -0.854 28.886 29.700 0.066 0.000 0.762 65 E HN 0.423 nan 8.360 nan 0.000 0.454 66 G N 1.360 110.179 108.800 0.032 0.000 2.529 66 G HA2 -0.324 3.639 3.960 0.005 0.000 0.219 66 G HA3 -0.324 3.639 3.960 0.005 0.000 0.219 66 G C 1.559 176.481 174.900 0.036 0.000 1.177 66 G CA 1.215 46.320 45.100 0.007 0.000 0.773 66 G HN 0.259 nan 8.290 nan 0.000 0.573 67 Q N -0.111 119.714 119.800 0.042 0.000 2.029 67 Q HA -0.157 4.186 4.340 0.005 0.000 0.209 67 Q C 2.820 178.890 176.000 0.117 0.000 0.999 67 Q CA 1.448 57.295 55.803 0.073 0.000 0.857 67 Q CB -0.615 28.163 28.738 0.066 0.000 0.926 67 Q HN 0.443 nan 8.270 nan 0.000 0.415 68 M N 0.495 120.173 119.600 0.130 0.000 2.073 68 M HA -0.181 4.302 4.480 0.005 0.000 0.258 68 M C 2.154 178.530 176.300 0.127 0.000 1.070 68 M CA 1.569 56.980 55.300 0.186 0.000 1.103 68 M CB -1.033 31.725 32.600 0.264 0.000 1.321 68 M HN 0.173 nan 8.290 nan 0.000 0.405 69 K N -0.703 119.704 120.400 0.011 0.000 1.991 69 K HA -0.214 4.109 4.320 0.005 0.000 0.212 69 K C 2.230 178.788 176.600 -0.071 0.000 1.049 69 K CA 1.513 57.634 56.287 -0.277 0.000 0.932 69 K CB -0.360 31.986 32.500 -0.257 0.000 0.717 69 K HN 0.376 nan 8.250 nan 0.000 0.441 70 H N 0.512 119.532 119.070 -0.083 0.000 2.265 70 H HA -0.155 4.404 4.556 0.005 0.000 0.293 70 H C 1.807 177.102 175.328 -0.055 0.000 1.089 70 H CA 1.817 57.826 56.048 -0.064 0.000 1.244 70 H CB 0.252 29.989 29.762 -0.042 0.000 1.355 70 H HN 0.046 nan 8.280 nan 0.000 0.485 71 K N 0.358 120.788 120.400 0.051 0.000 2.218 71 K HA -0.177 4.146 4.320 0.005 0.000 0.205 71 K C 2.107 178.651 176.600 -0.093 0.000 1.046 71 K CA 0.947 57.221 56.287 -0.022 0.000 0.933 71 K CB -0.822 31.718 32.500 0.066 0.000 0.728 71 K HN 0.305 nan 8.250 nan 0.000 0.454 72 F N 2.572 122.379 119.950 -0.237 0.000 2.098 72 F HA -0.100 4.431 4.527 0.007 0.000 0.294 72 F C 1.696 177.291 175.800 -0.342 0.000 1.107 72 F CA 1.228 59.014 58.000 -0.356 0.000 1.234 72 F CB -0.384 38.359 39.000 -0.428 0.000 1.002 72 F HN 0.022 nan 8.300 nan 0.000 0.472 73 N N 0.640 119.145 118.700 -0.325 0.000 2.334 73 N HA -0.155 4.588 4.740 0.005 0.000 0.187 73 N C 1.641 176.895 175.510 -0.426 0.000 1.016 73 N CA 0.937 53.754 53.050 -0.389 0.000 0.879 73 N CB -0.314 38.043 38.487 -0.217 0.000 0.965 73 N HN 0.355 nan 8.380 nan 0.000 0.438 74 R N 0.135 120.385 120.500 -0.417 0.000 2.223 74 R HA 0.130 4.474 4.340 0.005 0.000 0.198 74 R C 1.981 178.098 176.300 -0.305 0.000 0.984 74 R CA 0.371 56.264 56.100 -0.346 0.000 1.018 74 R CB -0.688 29.404 30.300 -0.347 0.000 0.945 74 R HN 0.306 nan 8.270 nan 0.000 0.479 75 S N -0.071 115.410 115.700 -0.366 0.000 2.493 75 S HA -0.064 4.409 4.470 0.005 0.000 0.243 75 S C 1.606 176.017 174.600 -0.315 0.000 0.991 75 S CA 1.281 59.291 58.200 -0.318 0.000 0.957 75 S CB -0.178 62.786 63.200 -0.393 0.000 0.756 75 S HN 0.512 nan 8.310 nan 0.000 0.521 76 G N 1.287 109.867 108.800 -0.366 0.000 2.320 76 G HA2 -0.321 3.642 3.960 0.005 0.000 0.242 76 G HA3 -0.321 3.642 3.960 0.005 0.000 0.242 76 G C 0.793 175.494 174.900 -0.330 0.000 1.033 76 G CA 0.301 45.229 45.100 -0.287 0.000 0.620 76 G HN 0.515 nan 8.290 nan 0.000 0.517 77 L N 0.601 121.560 121.223 -0.441 0.000 2.064 77 L HA -0.201 4.142 4.340 0.005 0.000 0.216 77 L C 2.789 179.435 176.870 -0.373 0.000 1.077 77 L CA 2.523 57.120 54.840 -0.404 0.000 0.766 77 L CB -0.522 41.206 42.059 -0.552 0.000 0.890 77 L HN 0.464 nan 8.230 nan 0.000 0.435 78 K N 0.203 120.253 120.400 -0.584 0.000 2.103 78 K HA -0.168 4.155 4.320 0.005 0.000 0.207 78 K C 1.932 178.439 176.600 -0.154 0.000 1.048 78 K CA 1.462 57.564 56.287 -0.308 0.000 0.930 78 K CB -0.289 32.010 32.500 -0.335 0.000 0.716 78 K HN 0.380 nan 8.250 nan 0.000 0.444 79 G N -0.169 108.525 108.800 -0.177 0.000 2.598 79 G HA2 -0.153 3.811 3.960 0.005 0.000 0.215 79 G HA3 -0.153 3.811 3.960 0.005 0.000 0.215 79 G C 0.959 175.814 174.900 -0.076 0.000 1.131 79 G CA 0.075 45.110 45.100 -0.110 0.000 0.785 79 G HN 0.268 nan 8.290 nan 0.000 0.539 80 Q N 0.165 119.918 119.800 -0.080 0.000 2.217 80 Q HA 0.214 4.557 4.340 0.005 0.000 0.226 80 Q C 1.423 177.417 176.000 -0.009 0.000 0.875 80 Q CA 0.255 56.033 55.803 -0.041 0.000 0.974 80 Q CB 0.343 29.055 28.738 -0.042 0.000 1.079 80 Q HN 0.445 nan 8.270 nan 0.000 0.463 81 G N 0.470 109.267 108.800 -0.005 0.000 2.203 81 G HA2 -0.274 3.689 3.960 0.005 0.000 0.263 81 G HA3 -0.274 3.689 3.960 0.005 0.000 0.263 81 G C 0.307 175.246 174.900 0.065 0.000 1.012 81 G CA 0.527 45.642 45.100 0.026 0.000 0.749 81 G HN 0.273 nan 8.290 nan 0.000 0.512 82 V N -0.461 119.504 119.914 0.085 0.000 2.617 82 V HA 0.614 4.737 4.120 0.005 0.000 0.298 82 V C 0.303 176.564 176.094 0.278 0.000 1.048 82 V CA -0.442 61.963 62.300 0.175 0.000 0.964 82 V CB 1.920 33.865 31.823 0.205 0.000 1.004 82 V HN 0.356 nan 8.190 nan 0.000 0.466 83 D N 0.346 120.908 120.400 0.269 0.000 2.185 83 D HA 0.299 4.942 4.640 0.005 0.000 0.247 83 D C 0.388 176.798 176.300 0.184 0.000 1.027 83 D CA -0.467 53.678 54.000 0.242 0.000 0.861 83 D CB 1.135 42.019 40.800 0.140 0.000 1.202 83 D HN 0.464 nan 8.370 nan 0.000 0.453 84 Y N 3.709 123.864 120.300 -0.241 0.000 1.979 84 Y HA -0.264 4.289 4.550 0.005 0.000 0.262 84 Y C 1.609 177.359 175.900 -0.250 0.000 1.142 84 Y CA 1.825 59.469 58.100 -0.760 0.000 1.096 84 Y CB -0.778 37.303 38.460 -0.632 0.000 0.958 84 Y HN 0.556 nan 8.280 nan 0.000 0.484 85 L N 0.053 121.159 121.223 -0.194 0.000 1.997 85 L HA -0.325 4.018 4.340 0.005 0.000 0.216 85 L C 2.492 179.296 176.870 -0.109 0.000 1.074 85 L CA 2.136 56.838 54.840 -0.229 0.000 0.763 85 L CB -0.769 41.230 42.059 -0.101 0.000 0.890 85 L HN 0.365 nan 8.230 nan 0.000 0.434 86 E N -1.061 119.136 120.200 -0.004 0.000 2.085 86 E HA -0.286 4.068 4.350 0.005 0.000 0.194 86 E C 1.871 178.514 176.600 0.071 0.000 0.994 86 E CA 1.774 58.197 56.400 0.039 0.000 0.801 86 E CB -0.268 29.482 29.700 0.084 0.000 0.743 86 E HN 0.505 nan 8.360 nan 0.000 0.453 87 W N 1.595 122.851 121.300 -0.073 0.000 2.332 87 W HA -0.192 4.471 4.660 0.004 0.000 0.321 87 W C 2.024 178.498 176.519 -0.075 0.000 1.219 87 W CA 1.422 58.750 57.345 -0.028 0.000 1.277 87 W CB -0.607 28.876 29.460 0.038 0.000 1.161 87 W HN -0.027 nan 8.180 nan 0.000 0.476 88 L N 0.280 121.498 121.223 -0.008 0.000 2.021 88 L HA -0.323 4.020 4.340 0.005 0.000 0.215 88 L C 2.538 179.277 176.870 -0.218 0.000 1.074 88 L CA 2.214 56.943 54.840 -0.186 0.000 0.760 88 L CB -0.859 41.040 42.059 -0.267 0.000 0.889 88 L HN 0.155 nan 8.230 nan 0.000 0.433 89 E N -0.091 120.011 120.200 -0.162 0.000 2.031 89 E HA -0.234 4.119 4.350 0.005 0.000 0.193 89 E C 1.834 178.354 176.600 -0.133 0.000 0.994 89 E CA 1.371 57.695 56.400 -0.127 0.000 0.800 89 E CB 0.093 29.740 29.700 -0.088 0.000 0.752 89 E HN 0.446 nan 8.360 nan 0.000 0.447 90 N N 0.678 119.289 118.700 -0.149 0.000 2.348 90 N HA -0.161 4.582 4.740 0.005 0.000 0.185 90 N C 1.693 177.093 175.510 -0.184 0.000 1.019 90 N CA 0.548 53.509 53.050 -0.147 0.000 0.880 90 N CB -0.215 38.184 38.487 -0.146 0.000 0.965 90 N HN 0.206 nan 8.380 nan 0.000 0.437 91 L N 0.786 121.830 121.223 -0.298 0.000 2.023 91 L HA 0.046 4.389 4.340 0.005 0.000 0.205 91 L C 2.014 178.824 176.870 -0.101 0.000 1.073 91 L CA 1.195 55.872 54.840 -0.272 0.000 0.745 91 L CB -0.903 40.848 42.059 -0.515 0.000 0.900 91 L HN 0.045 nan 8.230 nan 0.000 0.435 92 L N -0.539 120.609 121.223 -0.124 0.000 1.963 92 L HA -0.344 3.999 4.340 0.005 0.000 0.220 92 L C 2.423 179.247 176.870 -0.077 0.000 1.076 92 L CA 2.397 57.181 54.840 -0.092 0.000 0.772 92 L CB -1.057 40.950 42.059 -0.087 0.000 0.892 92 L HN 0.359 nan 8.230 nan 0.000 0.435 93 T N -1.328 113.190 114.554 -0.059 0.000 2.680 93 T HA -0.318 4.035 4.350 0.005 0.000 0.268 93 T C 1.566 176.258 174.700 -0.014 0.000 1.033 93 T CA 2.079 64.154 62.100 -0.041 0.000 1.152 93 T CB -0.521 68.329 68.868 -0.030 0.000 0.859 93 T HN 0.376 nan 8.240 nan 0.000 0.452 94 Y N 1.594 121.817 120.300 -0.128 0.000 2.163 94 Y HA 0.042 4.595 4.550 0.004 0.000 0.288 94 Y C 1.972 177.798 175.900 -0.123 0.000 1.136 94 Y CA 0.861 58.892 58.100 -0.115 0.000 1.147 94 Y CB -0.606 37.783 38.460 -0.119 0.000 0.987 94 Y HN 0.159 nan 8.280 nan 0.000 0.509 95 L N -0.114 120.914 121.223 -0.324 0.000 2.217 95 L HA -0.122 4.221 4.340 0.005 0.000 0.211 95 L C 2.259 178.918 176.870 -0.352 0.000 1.107 95 L CA 1.129 55.730 54.840 -0.397 0.000 0.783 95 L CB -0.386 41.545 42.059 -0.214 0.000 0.919 95 L HN 0.116 nan 8.230 nan 0.000 0.442 96 K N -0.389 119.857 120.400 -0.257 0.000 2.243 96 K HA 0.049 4.372 4.320 0.005 0.000 0.201 96 K C 0.927 177.344 176.600 -0.304 0.000 1.051 96 K CA -0.035 56.111 56.287 -0.234 0.000 0.970 96 K CB 0.129 32.543 32.500 -0.144 0.000 0.755 96 K HN 0.118 nan 8.250 nan 0.000 0.465 97 S N 1.900 117.413 115.700 -0.312 0.000 2.553 97 S HA -0.110 4.363 4.470 0.005 0.000 0.293 97 S C 0.028 174.357 174.600 -0.452 0.000 1.296 97 S CA 0.153 58.178 58.200 -0.291 0.000 1.046 97 S CB 0.284 63.358 63.200 -0.211 0.000 0.810 97 S HN 0.179 nan 8.310 nan 0.000 0.505 98 D N 1.513 121.748 120.400 -0.275 0.000 2.295 98 D HA 0.171 4.814 4.640 0.005 0.000 0.248 98 D C -0.116 176.114 176.300 -0.117 0.000 1.154 98 D CA -0.338 53.521 54.000 -0.234 0.000 0.857 98 D CB 0.518 41.259 40.800 -0.100 0.000 1.117 98 D HN 0.610 nan 8.370 nan 0.000 0.468 99 Y N 0.660 120.930 120.300 -0.050 0.000 2.527 99 Y HA 0.123 4.677 4.550 0.006 0.000 0.247 99 Y C 1.919 177.791 175.900 -0.046 0.000 1.138 99 Y CA -0.243 57.831 58.100 -0.044 0.000 1.228 99 Y CB -1.374 37.053 38.460 -0.054 0.000 1.252 99 Y HN 0.259 nan 8.280 nan 0.000 0.531 100 T N -2.152 112.575 114.554 0.289 0.000 2.946 100 T HA -0.206 4.147 4.350 0.005 0.000 0.270 100 T C 1.189 175.916 174.700 0.045 0.000 1.129 100 T CA 1.688 63.865 62.100 0.128 0.000 1.103 100 T CB -0.164 68.755 68.868 0.085 0.000 0.839 100 T HN 0.335 nan 8.240 nan 0.000 0.544 101 Q N 0.277 120.109 119.800 0.053 0.000 2.352 101 Q HA 0.272 4.615 4.340 0.005 0.000 0.212 101 Q C 0.503 176.509 176.000 0.011 0.000 0.888 101 Q CA -0.066 55.750 55.803 0.021 0.000 0.934 101 Q CB 0.039 28.790 28.738 0.021 0.000 1.093 101 Q HN 0.585 nan 8.270 nan 0.000 0.523 102 N N 1.750 120.462 118.700 0.021 0.000 2.255 102 N HA 0.031 4.774 4.740 0.005 0.000 0.253 102 N C 0.270 175.760 175.510 -0.034 0.000 1.313 102 N CA 0.196 53.248 53.050 0.003 0.000 0.912 102 N CB 0.260 38.758 38.487 0.019 0.000 1.145 102 N HN 0.078 nan 8.380 nan 0.000 0.511 103 N N 0.405 119.085 118.700 -0.034 0.000 2.524 103 N HA 0.274 5.018 4.740 0.005 0.000 0.283 103 N C -0.183 175.289 175.510 -0.063 0.000 1.142 103 N CA -0.269 52.755 53.050 -0.043 0.000 0.984 103 N CB 1.271 39.740 38.487 -0.029 0.000 1.155 103 N HN 0.336 nan 8.380 nan 0.000 0.467 104 I N 1.678 122.210 120.570 -0.064 0.000 2.371 104 I HA 0.009 4.182 4.170 0.005 0.000 0.290 104 I C 1.055 177.196 176.117 0.041 0.000 1.028 104 I CA -0.438 60.819 61.300 -0.070 0.000 1.345 104 I CB 0.375 38.307 38.000 -0.114 0.000 1.407 104 I HN 0.339 nan 8.210 nan 0.000 0.501 105 H N 9.434 128.488 119.070 -0.026 0.000 2.897 105 H HA 0.063 4.620 4.556 0.003 0.000 0.347 105 H C -1.527 173.852 175.328 0.084 0.000 1.068 105 H CA -1.561 54.503 56.048 0.027 0.000 1.426 105 H CB 1.373 31.150 29.762 0.024 0.000 1.410 105 H HN 0.410 nan 8.280 nan 0.000 0.597 106 P HA -0.151 nan 4.420 nan 0.000 0.218 106 P C 0.793 178.232 177.300 0.232 0.000 1.148 106 P CA 1.015 64.272 63.100 0.262 0.000 0.822 106 P CB 0.530 32.335 31.700 0.176 0.000 0.784 107 N N -0.378 118.464 118.700 0.237 0.000 2.289 107 N HA -0.145 4.598 4.740 0.005 0.000 0.184 107 N C 1.479 177.033 175.510 0.074 0.000 1.016 107 N CA 0.573 53.656 53.050 0.055 0.000 0.872 107 N CB -1.330 37.088 38.487 -0.116 0.000 0.973 107 N HN 0.157 nan 8.380 nan 0.000 0.433 108 F N 1.757 121.707 119.950 0.000 0.000 2.120 108 F HA -0.228 4.301 4.527 0.004 0.000 0.300 108 F C 1.941 177.755 175.800 0.023 0.000 1.095 108 F CA 0.960 58.963 58.000 0.005 0.000 1.249 108 F CB -0.423 38.586 39.000 0.014 0.000 0.995 108 F HN -0.190 nan 8.300 nan 0.000 0.480 109 V N 0.652 120.513 119.914 -0.088 0.000 2.214 109 V HA -0.280 3.844 4.120 0.005 0.000 0.245 109 V C 2.866 178.850 176.094 -0.183 0.000 1.047 109 V CA 2.196 64.374 62.300 -0.204 0.000 0.998 109 V CB -1.755 30.032 31.823 -0.060 0.000 0.633 109 V HN 0.499 nan 8.190 nan 0.000 0.446 110 G N -0.325 108.430 108.800 -0.076 0.000 2.547 110 G HA2 -0.358 3.605 3.960 0.005 0.000 0.221 110 G HA3 -0.358 3.605 3.960 0.005 0.000 0.221 110 G C 1.174 176.037 174.900 -0.061 0.000 1.140 110 G CA 1.597 46.669 45.100 -0.046 0.000 0.760 110 G HN 0.567 nan 8.290 nan 0.000 0.583 111 D N -0.125 120.221 120.400 -0.091 0.000 2.123 111 D HA -0.003 4.640 4.640 0.005 0.000 0.200 111 D C 2.327 178.562 176.300 -0.109 0.000 0.976 111 D CA 0.990 54.944 54.000 -0.076 0.000 0.831 111 D CB -0.127 40.650 40.800 -0.038 0.000 0.974 111 D HN 0.276 nan 8.370 nan 0.000 0.469 112 K N 0.137 120.383 120.400 -0.256 0.000 2.288 112 K HA 0.107 4.431 4.320 0.005 0.000 0.201 112 K C 1.795 178.403 176.600 0.012 0.000 1.048 112 K CA 0.585 56.750 56.287 -0.204 0.000 0.956 112 K CB 0.018 32.200 32.500 -0.530 0.000 0.746 112 K HN -0.123 nan 8.250 nan 0.000 0.461 113 S N 0.177 115.888 115.700 0.019 0.000 2.436 113 S HA 0.008 4.481 4.470 0.005 0.000 0.228 113 S C 1.457 176.091 174.600 0.056 0.000 1.014 113 S CA 0.799 59.055 58.200 0.093 0.000 0.950 113 S CB -0.024 63.224 63.200 0.079 0.000 0.784 113 S HN 0.295 nan 8.310 nan 0.000 0.504 114 K N 1.321 121.731 120.400 0.017 0.000 2.001 114 K HA -0.059 4.264 4.320 0.005 0.000 0.208 114 K C 2.228 178.827 176.600 -0.000 0.000 1.048 114 K CA 1.109 57.400 56.287 0.006 0.000 0.932 114 K CB -0.196 32.300 32.500 -0.006 0.000 0.715 114 K HN 0.308 nan 8.250 nan 0.000 0.437 115 E N 0.271 120.473 120.200 0.003 0.000 2.147 115 E HA -0.252 4.101 4.350 0.005 0.000 0.199 115 E C 1.803 178.392 176.600 -0.018 0.000 1.005 115 E CA 1.295 57.694 56.400 -0.002 0.000 0.810 115 E CB -0.087 29.625 29.700 0.020 0.000 0.736 115 E HN 0.258 nan 8.360 nan 0.000 0.460 116 F N 1.024 120.851 119.950 -0.206 0.000 2.259 116 F HA -0.144 4.386 4.527 0.004 0.000 0.298 116 F C 2.629 178.269 175.800 -0.266 0.000 1.088 116 F CA 1.606 59.401 58.000 -0.342 0.000 1.358 116 F CB -0.341 38.214 39.000 -0.742 0.000 1.040 116 F HN 0.073 nan 8.300 nan 0.000 0.505 117 S N 0.453 116.100 115.700 -0.088 0.000 2.382 117 S HA -0.204 4.269 4.470 0.005 0.000 0.228 117 S C 1.990 176.474 174.600 -0.194 0.000 1.027 117 S CA 0.841 58.959 58.200 -0.137 0.000 0.991 117 S CB -0.774 62.403 63.200 -0.038 0.000 0.823 117 S HN 0.490 nan 8.310 nan 0.000 0.469 118 R N 0.671 121.079 120.500 -0.153 0.000 2.395 118 R HA 0.245 4.588 4.340 0.005 0.000 0.203 118 R C 0.042 176.231 176.300 -0.184 0.000 1.076 118 R CA 0.183 56.203 56.100 -0.134 0.000 1.059 118 R CB -0.505 29.743 30.300 -0.088 0.000 0.860 118 R HN 0.471 nan 8.270 nan 0.000 0.476 119 L N -1.235 119.806 121.223 -0.302 0.000 2.365 119 L HA 0.425 4.768 4.340 0.005 0.000 0.267 119 L C 0.877 177.564 176.870 -0.305 0.000 1.033 119 L CA -0.884 53.755 54.840 -0.337 0.000 0.802 119 L CB 1.284 43.027 42.059 -0.526 0.000 1.267 119 L HN 0.013 nan 8.230 nan 0.000 0.457 120 G N -0.450 108.203 108.800 -0.245 0.000 2.425 120 G HA2 0.205 4.168 3.960 0.005 0.000 0.302 120 G HA3 0.205 4.168 3.960 0.005 0.000 0.302 120 G C 0.454 175.230 174.900 -0.208 0.000 1.159 120 G CA -0.415 44.572 45.100 -0.188 0.000 0.865 120 G HN 0.755 nan 8.290 nan 0.000 0.515 121 K N 0.109 120.413 120.400 -0.161 0.000 2.107 121 K HA -0.196 4.128 4.320 0.005 0.000 0.211 121 K C 2.031 178.546 176.600 -0.141 0.000 1.049 121 K CA 1.980 58.179 56.287 -0.147 0.000 0.927 121 K CB 0.088 32.532 32.500 -0.093 0.000 0.714 121 K HN 0.462 nan 8.250 nan 0.000 0.452 122 E N 0.650 120.784 120.200 -0.110 0.000 2.072 122 E HA -0.157 4.196 4.350 0.005 0.000 0.191 122 E C 1.895 178.438 176.600 -0.096 0.000 0.985 122 E CA 1.263 57.612 56.400 -0.086 0.000 0.801 122 E CB -0.088 29.579 29.700 -0.055 0.000 0.750 122 E HN 0.484 nan 8.360 nan 0.000 0.452 123 E N 0.218 120.346 120.200 -0.120 0.000 2.150 123 E HA -0.109 4.244 4.350 0.005 0.000 0.193 123 E C 2.170 178.684 176.600 -0.142 0.000 0.985 123 E CA 0.704 57.035 56.400 -0.115 0.000 0.814 123 E CB -0.139 29.480 29.700 -0.135 0.000 0.752 123 E HN 0.246 nan 8.360 nan 0.000 0.466 124 M N 0.196 119.643 119.600 -0.256 0.000 2.059 124 M HA -0.173 4.310 4.480 0.005 0.000 0.259 124 M C 2.459 178.751 176.300 -0.013 0.000 1.072 124 M CA 1.620 56.756 55.300 -0.274 0.000 1.117 124 M CB -0.302 32.033 32.600 -0.441 0.000 1.320 124 M HN 0.139 nan 8.290 nan 0.000 0.408 125 M N -0.216 119.285 119.600 -0.166 0.000 2.202 125 M HA -0.190 4.293 4.480 0.005 0.000 0.262 125 M C 2.372 178.609 176.300 -0.105 0.000 1.063 125 M CA 1.693 56.776 55.300 -0.361 0.000 1.097 125 M CB -0.661 31.703 32.600 -0.392 0.000 1.382 125 M HN 0.388 nan 8.290 nan 0.000 0.413 126 A N 0.076 122.890 122.820 -0.010 0.000 1.877 126 A HA -0.207 4.117 4.320 0.005 0.000 0.216 126 A C 1.966 179.624 177.584 0.123 0.000 1.186 126 A CA 2.082 54.156 52.037 0.062 0.000 0.620 126 A CB -0.659 18.362 19.000 0.035 0.000 0.822 126 A HN 0.435 nan 8.150 nan 0.000 0.443 127 E N -0.204 120.090 120.200 0.157 0.000 2.110 127 E HA -0.133 4.221 4.350 0.005 0.000 0.193 127 E C 1.944 178.734 176.600 0.317 0.000 0.988 127 E CA 1.541 58.088 56.400 0.245 0.000 0.804 127 E CB -0.342 29.559 29.700 0.335 0.000 0.745 127 E HN 0.616 nan 8.360 nan 0.000 0.458 128 M N -0.409 119.400 119.600 0.349 0.000 2.374 128 M HA -0.081 4.402 4.480 0.005 0.000 0.264 128 M C 1.806 178.344 176.300 0.397 0.000 1.067 128 M CA 0.831 56.413 55.300 0.469 0.000 1.103 128 M CB -0.025 32.844 32.600 0.449 0.000 1.402 128 M HN 0.179 nan 8.290 nan 0.000 0.444 129 L N -0.624 120.791 121.223 0.320 0.000 2.179 129 L HA -0.152 4.191 4.340 0.005 0.000 0.208 129 L C 2.191 179.131 176.870 0.117 0.000 1.096 129 L CA 1.049 56.032 54.840 0.239 0.000 0.779 129 L CB -0.304 41.890 42.059 0.224 0.000 0.922 129 L HN 0.324 nan 8.230 nan 0.000 0.443 130 Q N -0.498 119.369 119.800 0.112 0.000 2.451 130 Q HA -0.020 4.323 4.340 0.005 0.000 0.206 130 Q C 1.576 177.578 176.000 0.004 0.000 0.947 130 Q CA 0.432 56.270 55.803 0.059 0.000 0.937 130 Q CB 0.324 29.109 28.738 0.078 0.000 1.025 130 Q HN 0.410 nan 8.270 nan 0.000 0.511 131 R N -0.637 119.846 120.500 -0.029 0.000 2.397 131 R HA 0.135 4.478 4.340 0.005 0.000 0.241 131 R C 0.461 176.396 176.300 -0.608 0.000 0.914 131 R CA 0.386 56.321 56.100 -0.274 0.000 1.071 131 R CB 0.955 31.150 30.300 -0.175 0.000 1.116 131 R HN 0.210 nan 8.270 nan 0.000 0.524 132 G N 1.765 110.387 108.800 -0.296 0.000 2.324 132 G HA2 -0.268 3.695 3.960 0.005 0.000 0.292 132 G HA3 -0.268 3.695 3.960 0.005 0.000 0.292 132 G C -0.449 174.273 174.900 -0.297 0.000 1.079 132 G CA -0.038 44.912 45.100 -0.250 0.000 1.026 132 G HN 0.128 nan 8.290 nan 0.000 0.506 133 F N -0.095 119.905 119.950 0.085 0.000 2.492 133 F HA 0.512 5.043 4.527 0.006 0.000 0.327 133 F C 0.726 176.592 175.800 0.111 0.000 1.079 133 F CA -1.515 56.536 58.000 0.085 0.000 0.967 133 F CB 1.445 40.505 39.000 0.099 0.000 1.169 133 F HN 0.157 nan 8.300 nan 0.000 0.472 134 E N 2.788 123.153 120.200 0.275 0.000 2.167 134 E HA 0.319 4.672 4.350 0.005 0.000 0.284 134 E C -1.272 175.426 176.600 0.163 0.000 1.016 134 E CA -0.328 56.125 56.400 0.089 0.000 0.817 134 E CB 1.008 30.736 29.700 0.046 0.000 1.080 134 E HN 0.547 nan 8.360 nan 0.000 0.397 135 Y N 0.820 121.178 120.300 0.097 0.000 2.790 135 Y HA 0.558 5.111 4.550 0.005 0.000 0.323 135 Y C -0.667 175.270 175.900 0.062 0.000 1.230 135 Y CA -1.360 56.790 58.100 0.083 0.000 1.121 135 Y CB 1.203 39.728 38.460 0.109 0.000 1.328 135 Y HN 0.260 nan 8.280 nan 0.000 0.514 136 N N -0.261 118.662 118.700 0.371 0.000 2.380 136 N HA 0.215 4.958 4.740 0.005 0.000 0.290 136 N C 0.051 175.725 175.510 0.273 0.000 1.236 136 N CA -0.788 52.397 53.050 0.225 0.000 0.780 136 N CB 2.089 40.650 38.487 0.124 0.000 1.438 136 N HN 0.659 nan 8.380 nan 0.000 0.491 137 E N 0.181 120.487 120.200 0.177 0.000 2.060 137 E HA -0.087 4.266 4.350 0.005 0.000 0.189 137 E C 1.725 178.379 176.600 0.089 0.000 0.974 137 E CA 1.055 57.540 56.400 0.142 0.000 0.808 137 E CB -0.310 29.453 29.700 0.104 0.000 0.768 137 E HN 0.639 nan 8.360 nan 0.000 0.453 138 S N 1.064 116.807 115.700 0.072 0.000 2.500 138 S HA -0.088 4.385 4.470 0.005 0.000 0.239 138 S C 0.598 175.227 174.600 0.049 0.000 0.989 138 S CA 0.229 58.459 58.200 0.050 0.000 0.951 138 S CB -0.217 63.008 63.200 0.040 0.000 0.759 138 S HN -0.044 nan 8.310 nan 0.000 0.523 139 D N 3.238 123.679 120.400 0.069 0.000 2.455 139 D HA 0.227 4.870 4.640 0.005 0.000 0.241 139 D C 0.915 177.239 176.300 0.040 0.000 1.138 139 D CA 0.568 54.606 54.000 0.063 0.000 0.877 139 D CB 1.300 42.156 40.800 0.094 0.000 1.187 139 D HN 0.533 nan 8.370 nan 0.000 0.451 140 T N -0.832 113.739 114.554 0.029 0.000 2.814 140 T HA 0.237 4.591 4.350 0.005 0.000 0.284 140 T C 1.293 175.997 174.700 0.007 0.000 0.998 140 T CA -0.487 61.620 62.100 0.012 0.000 0.935 140 T CB 1.198 70.071 68.868 0.008 0.000 1.167 140 T HN 0.177 nan 8.240 nan 0.000 0.545 141 K N -0.121 120.271 120.400 -0.013 0.000 2.002 141 K HA -0.078 4.245 4.320 0.005 0.000 0.209 141 K C 2.612 179.216 176.600 0.005 0.000 1.048 141 K CA 1.805 58.076 56.287 -0.026 0.000 0.930 141 K CB -0.806 31.657 32.500 -0.060 0.000 0.714 141 K HN 0.629 nan 8.250 nan 0.000 0.438 142 T N 1.665 116.221 114.554 0.004 0.000 2.635 142 T HA -0.225 4.128 4.350 0.005 0.000 0.267 142 T C 1.840 176.560 174.700 0.033 0.000 1.040 142 T CA 1.555 63.665 62.100 0.016 0.000 1.156 142 T CB -0.236 68.637 68.868 0.008 0.000 0.863 142 T HN 0.321 nan 8.240 nan 0.000 0.430 143 Q N 0.065 119.885 119.800 0.033 0.000 2.224 143 Q HA 0.059 4.402 4.340 0.005 0.000 0.203 143 Q C 2.346 178.383 176.000 0.061 0.000 0.970 143 Q CA 0.832 56.660 55.803 0.041 0.000 0.865 143 Q CB -0.240 28.521 28.738 0.039 0.000 0.922 143 Q HN 0.498 nan 8.270 nan 0.000 0.445 144 L N -0.104 121.167 121.223 0.080 0.000 2.131 144 L HA -0.097 4.246 4.340 0.005 0.000 0.206 144 L C 2.186 179.157 176.870 0.168 0.000 1.087 144 L CA 0.648 55.563 54.840 0.125 0.000 0.767 144 L CB -0.278 41.863 42.059 0.136 0.000 0.917 144 L HN 0.240 nan 8.230 nan 0.000 0.441 145 I N 0.233 120.915 120.570 0.187 0.000 2.142 145 I HA -0.272 3.901 4.170 0.005 0.000 0.240 145 I C 2.869 179.044 176.117 0.096 0.000 1.078 145 I CA 1.296 62.710 61.300 0.191 0.000 1.343 145 I CB -0.593 37.498 38.000 0.152 0.000 1.046 145 I HN 0.166 nan 8.210 nan 0.000 0.405 146 A N 0.134 122.991 122.820 0.062 0.000 1.877 146 A HA -0.259 4.064 4.320 0.005 0.000 0.216 146 A C 2.525 180.108 177.584 -0.002 0.000 1.186 146 A CA 2.325 54.378 52.037 0.026 0.000 0.620 146 A CB -0.954 18.057 19.000 0.018 0.000 0.822 146 A HN 0.414 nan 8.150 nan 0.000 0.443 147 S N -1.586 114.117 115.700 0.004 0.000 2.400 147 S HA -0.181 4.292 4.470 0.005 0.000 0.232 147 S C 1.747 176.268 174.600 -0.132 0.000 1.025 147 S CA 1.652 59.829 58.200 -0.039 0.000 0.993 147 S CB -0.562 62.643 63.200 0.008 0.000 0.808 147 S HN 0.599 nan 8.310 nan 0.000 0.478 148 F N 2.320 122.076 119.950 -0.323 0.000 2.186 148 F HA 0.064 4.594 4.527 0.004 0.000 0.299 148 F C 2.166 177.664 175.800 -0.503 0.000 1.090 148 F CA 1.872 59.530 58.000 -0.569 0.000 1.307 148 F CB -0.444 38.052 39.000 -0.841 0.000 1.019 148 F HN 0.194 nan 8.300 nan 0.000 0.489 149 K N 0.941 121.270 120.400 -0.117 0.000 2.026 149 K HA -0.262 4.062 4.320 0.005 0.000 0.208 149 K C 2.345 178.796 176.600 -0.249 0.000 1.048 149 K CA 1.792 57.983 56.287 -0.161 0.000 0.929 149 K CB -0.367 32.113 32.500 -0.035 0.000 0.713 149 K HN 0.324 nan 8.250 nan 0.000 0.439 150 K N 0.661 120.938 120.400 -0.205 0.000 1.991 150 K HA -0.223 4.101 4.320 0.005 0.000 0.212 150 K C 2.196 178.649 176.600 -0.246 0.000 1.049 150 K CA 2.067 58.250 56.287 -0.174 0.000 0.932 150 K CB -0.094 32.334 32.500 -0.121 0.000 0.717 150 K HN 0.277 nan 8.250 nan 0.000 0.441 151 Q N 0.264 119.825 119.800 -0.399 0.000 2.226 151 Q HA -0.150 4.193 4.340 0.005 0.000 0.204 151 Q C 2.080 177.780 176.000 -0.501 0.000 0.975 151 Q CA 0.999 56.512 55.803 -0.483 0.000 0.866 151 Q CB -0.046 28.167 28.738 -0.874 0.000 0.915 151 Q HN 0.281 nan 8.270 nan 0.000 0.440 152 L N 0.592 121.400 121.223 -0.691 0.000 2.109 152 L HA -0.126 4.217 4.340 0.005 0.000 0.207 152 L C 2.190 178.963 176.870 -0.160 0.000 1.086 152 L CA 1.568 56.140 54.840 -0.448 0.000 0.760 152 L CB -0.246 41.395 42.059 -0.698 0.000 0.910 152 L HN 0.015 nan 8.230 nan 0.000 0.437 153 R N -0.117 120.288 120.500 -0.159 0.000 2.096 153 R HA -0.241 4.102 4.340 0.005 0.000 0.229 153 R C 2.393 178.681 176.300 -0.019 0.000 1.134 153 R CA 2.160 58.223 56.100 -0.062 0.000 0.917 153 R CB -0.450 29.813 30.300 -0.061 0.000 0.832 153 R HN 0.349 nan 8.270 nan 0.000 0.430 154 K N 0.627 121.012 120.400 -0.024 0.000 2.059 154 K HA -0.190 4.133 4.320 0.005 0.000 0.212 154 K C 1.906 178.526 176.600 0.034 0.000 1.050 154 K CA 2.314 58.605 56.287 0.007 0.000 0.927 154 K CB -0.239 32.267 32.500 0.012 0.000 0.714 154 K HN 0.270 nan 8.250 nan 0.000 0.447 155 S N -0.035 115.706 115.700 0.069 0.000 2.500 155 S HA -0.094 4.380 4.470 0.005 0.000 0.239 155 S C 1.561 176.194 174.600 0.055 0.000 0.989 155 S CA 0.946 59.197 58.200 0.085 0.000 0.951 155 S CB -0.133 63.172 63.200 0.174 0.000 0.759 155 S HN 0.411 nan 8.310 nan 0.000 0.523 156 L N -0.578 120.674 121.223 0.049 0.000 2.966 156 L HA 0.391 4.734 4.340 0.005 0.000 0.262 156 L C 1.023 177.912 176.870 0.030 0.000 1.165 156 L CA -0.358 54.511 54.840 0.047 0.000 0.978 156 L CB 0.139 42.248 42.059 0.083 0.000 1.337 156 L HN 0.113 nan 8.230 nan 0.000 0.563 157 K N 0.000 120.414 120.400 0.023 0.000 2.780 157 K HA 0.000 4.323 4.320 0.005 0.000 0.191 157 K CA 0.000 56.296 56.287 0.015 0.000 0.838 157 K CB 0.000 32.506 32.500 0.010 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543