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 2qf0_1_E DATA FIRST_RESID 37 DATA SEQUENCE FDSTDETPAS YNLAVRRAAP AVVNVYNRGX XXXXXXXXXI RTLGSGVIXD DATA SEQUENCE QRGYIITNKH VINDADQIIV ALQDGRVFEA LLVGSDSLTD LAVLKINATG DATA SEQUENCE GLPTIPINAR RVPHIGDVVL AIGNPYNLGQ TITQGIISAT GRXXXXXXXX DATA SEQUENCE XNFLQTDASI NHGNSGGALV NSLGELXGIN TLSFDKSXXX ETPEGIGFAI DATA SEQUENCE PFQLATKIXD KLIRD 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 37 F HA 0.000 nan 4.527 nan 0.000 0.279 37 F C 0.000 175.798 175.800 -0.003 0.000 0.967 37 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 37 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 38 D N 1.306 121.755 120.400 0.083 0.000 2.443 38 D HA 0.239 4.880 4.640 0.000 0.000 0.221 38 D C 0.430 176.731 176.300 0.001 0.000 1.097 38 D CA 0.383 54.362 54.000 -0.035 0.000 0.865 38 D CB 1.875 42.651 40.800 -0.039 0.000 1.034 38 D HN 0.052 nan 8.370 nan 0.000 0.511 39 S N 1.978 117.673 115.700 -0.008 0.000 2.470 39 S HA -0.115 4.355 4.470 0.000 0.000 0.225 39 S C 1.927 176.521 174.600 -0.010 0.000 1.006 39 S CA 1.067 59.270 58.200 0.004 0.000 0.934 39 S CB 0.028 63.234 63.200 0.011 0.000 0.778 39 S HN 0.637 nan 8.310 nan 0.000 0.517 40 T N 1.767 116.306 114.554 -0.025 0.000 2.653 40 T HA -0.207 4.143 4.350 0.000 0.000 0.267 40 T C 1.203 175.893 174.700 -0.017 0.000 1.037 40 T CA 2.277 64.362 62.100 -0.025 0.000 1.159 40 T CB -0.600 68.248 68.868 -0.034 0.000 0.859 40 T HN 0.472 nan 8.240 nan 0.000 0.449 41 D N 0.793 121.185 120.400 -0.013 0.000 2.323 41 D HA 0.084 4.724 4.640 0.000 0.000 0.209 41 D C 0.904 177.199 176.300 -0.008 0.000 0.973 41 D CA 0.251 54.245 54.000 -0.010 0.000 0.874 41 D CB -0.030 40.766 40.800 -0.008 0.000 0.930 41 D HN 0.676 nan 8.370 nan 0.000 0.521 42 E N 0.538 120.734 120.200 -0.006 0.000 2.392 42 E HA 0.171 4.521 4.350 0.000 0.000 0.256 42 E C 0.258 176.851 176.600 -0.012 0.000 1.145 42 E CA 0.186 56.582 56.400 -0.006 0.000 0.929 42 E CB 0.848 30.547 29.700 -0.001 0.000 0.998 42 E HN -0.164 nan 8.360 nan 0.000 0.442 43 T N 1.601 116.145 114.554 -0.016 0.000 2.792 43 T HA 0.378 4.728 4.350 0.000 0.000 0.280 43 T C -2.449 172.232 174.700 -0.031 0.000 0.990 43 T CA -1.981 60.105 62.100 -0.023 0.000 0.960 43 T CB 0.776 69.629 68.868 -0.026 0.000 0.939 43 T HN 0.130 nan 8.240 nan 0.000 0.439 44 P HA 0.441 nan 4.420 nan 0.000 0.271 44 P C -0.790 176.467 177.300 -0.072 0.000 1.216 44 P CA -0.499 62.576 63.100 -0.042 0.000 0.771 44 P CB 0.406 32.086 31.700 -0.033 0.000 0.864 45 A N 2.150 124.917 122.820 -0.087 0.000 2.511 45 A HA 0.444 4.764 4.320 0.000 0.000 0.242 45 A C 0.451 177.909 177.584 -0.211 0.000 1.069 45 A CA 0.459 52.403 52.037 -0.154 0.000 0.763 45 A CB -0.268 18.647 19.000 -0.142 0.000 1.001 45 A HN 0.510 nan 8.150 nan 0.000 0.498 46 S N 0.958 116.463 115.700 -0.325 0.000 2.547 46 S HA 0.575 5.046 4.470 0.000 0.000 0.270 46 S C -0.918 173.424 174.600 -0.431 0.000 1.150 46 S CA -0.491 57.525 58.200 -0.307 0.000 0.850 46 S CB 0.664 63.789 63.200 -0.126 0.000 1.118 46 S HN 0.555 nan 8.310 nan 0.000 0.461 47 Y N 2.657 122.957 120.300 0.000 0.000 2.660 47 Y HA 0.374 4.924 4.550 0.000 0.000 0.254 47 Y C 2.029 177.927 175.900 -0.003 0.000 1.176 47 Y CA -0.432 57.667 58.100 -0.002 0.000 1.195 47 Y CB 0.217 38.676 38.460 -0.002 0.000 1.190 47 Y HN 0.732 nan 8.280 nan 0.000 0.535 48 N N 0.977 119.725 118.700 0.080 0.000 2.272 48 N HA -0.192 4.548 4.740 0.000 0.000 0.185 48 N C 1.878 177.415 175.510 0.046 0.000 1.014 48 N CA 1.007 54.089 53.050 0.054 0.000 0.870 48 N CB 0.063 38.563 38.487 0.021 0.000 0.975 48 N HN 0.454 nan 8.380 nan 0.000 0.433 49 L N 1.545 122.794 121.223 0.043 0.000 1.989 49 L HA -0.096 4.244 4.340 0.000 0.000 0.211 49 L C 2.430 179.323 176.870 0.039 0.000 1.071 49 L CA 2.108 56.968 54.840 0.033 0.000 0.749 49 L CB -0.971 41.105 42.059 0.029 0.000 0.890 49 L HN 0.172 nan 8.230 nan 0.000 0.431 50 A N -1.331 121.525 122.820 0.061 0.000 1.972 50 A HA -0.131 4.189 4.320 0.000 0.000 0.219 50 A C 2.236 179.837 177.584 0.029 0.000 1.169 50 A CA 1.875 53.938 52.037 0.042 0.000 0.635 50 A CB -1.037 17.994 19.000 0.052 0.000 0.810 50 A HN 0.350 nan 8.150 nan 0.000 0.446 51 V N -0.318 119.621 119.914 0.041 0.000 2.270 51 V HA -0.249 3.871 4.120 0.000 0.000 0.245 51 V C 2.582 178.687 176.094 0.019 0.000 1.043 51 V CA 2.258 64.576 62.300 0.029 0.000 1.014 51 V CB -0.773 31.072 31.823 0.037 0.000 0.645 51 V HN 0.527 nan 8.190 nan 0.000 0.447 52 R N -0.488 120.024 120.500 0.020 0.000 2.127 52 R HA -0.120 4.220 4.340 0.000 0.000 0.238 52 R C 2.501 178.808 176.300 0.011 0.000 1.134 52 R CA 1.457 57.566 56.100 0.015 0.000 0.975 52 R CB -0.248 30.061 30.300 0.014 0.000 0.865 52 R HN 0.456 nan 8.270 nan 0.000 0.447 53 R N -1.065 119.441 120.500 0.010 0.000 2.127 53 R HA 0.072 4.412 4.340 0.000 0.000 0.217 53 R C 1.872 178.172 176.300 0.000 0.000 1.074 53 R CA 1.189 57.291 56.100 0.004 0.000 0.991 53 R CB 0.160 30.461 30.300 0.001 0.000 0.895 53 R HN 0.173 nan 8.270 nan 0.000 0.450 54 A N 0.196 123.016 122.820 -0.000 0.000 1.984 54 A HA 0.275 4.595 4.320 0.000 0.000 0.203 54 A C 2.138 179.722 177.584 0.000 0.000 1.292 54 A CA 0.554 52.588 52.037 -0.005 0.000 0.782 54 A CB -0.314 18.678 19.000 -0.014 0.000 0.924 54 A HN 0.248 nan 8.150 nan 0.000 0.475 55 A N 0.915 123.737 122.820 0.003 0.000 1.958 55 A HA -0.109 4.212 4.320 0.000 0.000 0.221 55 A C -0.025 177.565 177.584 0.009 0.000 1.178 55 A CA 2.225 54.264 52.037 0.005 0.000 0.642 55 A CB -1.751 17.253 19.000 0.008 0.000 0.816 55 A HN 0.433 nan 8.150 nan 0.000 0.453 56 P HA -0.059 nan 4.420 nan 0.000 0.222 56 P C 1.272 178.585 177.300 0.022 0.000 1.147 56 P CA 1.606 64.716 63.100 0.017 0.000 0.790 56 P CB -0.003 31.707 31.700 0.017 0.000 0.780 57 A N -1.354 121.477 122.820 0.018 0.000 2.238 57 A HA 0.122 4.443 4.320 0.000 0.000 0.210 57 A C 0.780 178.376 177.584 0.021 0.000 1.179 57 A CA 0.272 52.322 52.037 0.023 0.000 0.827 57 A CB -0.382 18.630 19.000 0.019 0.000 0.856 57 A HN -0.002 nan 8.150 nan 0.000 0.488 58 V N 1.610 121.531 119.914 0.012 0.000 2.432 58 V HA 0.418 4.538 4.120 0.000 0.000 0.275 58 V C 0.225 176.321 176.094 0.003 0.000 1.043 58 V CA -0.335 61.967 62.300 0.003 0.000 0.925 58 V CB 0.978 32.797 31.823 -0.008 0.000 0.985 58 V HN 0.355 nan 8.190 nan 0.000 0.466 59 V N 2.322 122.235 119.914 -0.002 0.000 3.019 59 V HA 0.712 4.832 4.120 0.000 0.000 0.317 59 V C -0.313 175.753 176.094 -0.046 0.000 1.094 59 V CA -1.126 61.174 62.300 -0.000 0.000 1.000 59 V CB 2.167 34.009 31.823 0.032 0.000 1.060 59 V HN 0.692 nan 8.190 nan 0.000 0.443 60 N N 1.067 119.739 118.700 -0.047 0.000 2.472 60 N HA 0.622 5.362 4.740 0.000 0.000 0.277 60 N C -0.804 174.568 175.510 -0.229 0.000 1.081 60 N CA -0.164 52.772 53.050 -0.189 0.000 0.973 60 N CB 1.514 39.950 38.487 -0.085 0.000 1.105 60 N HN 0.686 nan 8.380 nan 0.000 0.470 61 V N 3.619 123.295 119.914 -0.397 0.000 2.444 61 V HA 0.389 4.509 4.120 0.000 0.000 0.294 61 V C -1.105 174.759 176.094 -0.383 0.000 1.022 61 V CA -0.668 61.492 62.300 -0.233 0.000 0.850 61 V CB 0.459 32.207 31.823 -0.124 0.000 0.992 61 V HN 0.500 nan 8.190 nan 0.000 0.426 62 Y N 2.779 123.076 120.300 -0.006 0.000 2.364 62 Y HA 0.454 5.004 4.550 0.000 0.000 0.340 62 Y C 0.477 176.381 175.900 0.008 0.000 0.975 62 Y CA -0.980 57.120 58.100 -0.000 0.000 1.089 62 Y CB 1.373 39.834 38.460 0.001 0.000 1.192 62 Y HN 0.564 nan 8.280 nan 0.000 0.454 63 N N 3.925 122.712 118.700 0.145 0.000 2.558 63 N HA 0.161 4.901 4.740 0.000 0.000 0.233 63 N C -0.647 174.925 175.510 0.104 0.000 1.038 63 N CA -0.287 52.822 53.050 0.099 0.000 0.934 63 N CB 0.208 38.737 38.487 0.071 0.000 1.175 63 N HN 0.706 nan 8.380 nan 0.000 0.512 64 R N 1.278 121.834 120.500 0.092 0.000 2.441 64 R HA 0.492 4.832 4.340 0.000 0.000 0.284 64 R C 0.434 176.763 176.300 0.048 0.000 1.070 64 R CA -0.358 55.781 56.100 0.065 0.000 1.047 64 R CB 0.862 31.188 30.300 0.044 0.000 1.016 64 R HN 0.569 nan 8.270 nan 0.000 0.477 77 R N 1.878 122.431 120.500 0.089 0.000 2.123 77 R HA 0.338 4.678 4.340 0.000 0.000 0.209 77 R C 0.266 176.627 176.300 0.102 0.000 1.078 77 R CA 0.825 56.973 56.100 0.080 0.000 1.028 77 R CB 0.363 30.703 30.300 0.066 0.000 0.939 77 R HN 0.611 nan 8.270 nan 0.000 0.463 78 T N 1.011 115.633 114.554 0.113 0.000 2.816 78 T HA 0.608 4.959 4.350 0.000 0.000 0.299 78 T C -1.072 173.680 174.700 0.086 0.000 1.230 78 T CA -0.818 61.360 62.100 0.129 0.000 1.007 78 T CB 2.068 71.012 68.868 0.127 0.000 1.289 78 T HN 0.068 nan 8.240 nan 0.000 0.508 79 L N -1.800 119.429 121.223 0.009 0.000 2.465 79 L HA 1.074 5.414 4.340 0.000 0.000 0.257 79 L C -0.177 176.546 176.870 -0.247 0.000 0.988 79 L CA -0.496 54.252 54.840 -0.155 0.000 0.827 79 L CB 1.531 43.492 42.059 -0.164 0.000 1.397 79 L HN 1.031 nan 8.230 nan 0.000 0.410 80 G N -0.334 108.280 108.800 -0.309 0.000 2.664 80 G HA2 0.746 4.706 3.960 0.000 0.000 0.303 80 G HA3 0.746 4.706 3.960 0.000 0.000 0.303 80 G C -1.601 173.146 174.900 -0.255 0.000 1.243 80 G CA -0.244 44.702 45.100 -0.256 0.000 0.826 80 G HN 0.788 nan 8.290 nan 0.000 0.498 81 S N -1.927 113.667 115.700 -0.176 0.000 2.627 81 S HA 0.906 5.376 4.470 0.000 0.000 0.283 81 S C -0.232 174.315 174.600 -0.088 0.000 1.127 81 S CA -0.050 58.070 58.200 -0.135 0.000 0.863 81 S CB 1.930 65.066 63.200 -0.108 0.000 1.121 81 S HN 1.550 nan 8.310 nan 0.000 0.479 82 G N -0.162 108.605 108.800 -0.055 0.000 2.690 82 G HA2 0.629 4.589 3.960 0.000 0.000 0.291 82 G HA3 0.629 4.589 3.960 0.000 0.000 0.291 82 G C -1.981 172.918 174.900 -0.002 0.000 1.403 82 G CA -0.541 44.545 45.100 -0.023 0.000 0.864 82 G HN 0.629 nan 8.290 nan 0.000 0.480 83 V N 1.681 121.604 119.914 0.015 0.000 2.443 83 V HA 0.381 4.501 4.120 0.000 0.000 0.293 83 V C 0.520 176.639 176.094 0.042 0.000 1.021 83 V CA -0.569 61.746 62.300 0.025 0.000 0.848 83 V CB 0.911 32.749 31.823 0.025 0.000 0.998 83 V HN 0.680 nan 8.190 nan 0.000 0.424 87 Q N 0.095 119.920 119.800 0.042 0.000 2.439 87 Q HA -0.048 4.292 4.340 0.000 0.000 0.211 87 Q C 1.448 177.441 176.000 -0.012 0.000 0.978 87 Q CA 0.886 56.696 55.803 0.011 0.000 0.897 87 Q CB 0.103 28.846 28.738 0.009 0.000 0.956 87 Q HN 0.322 nan 8.270 nan 0.000 0.483 88 R N -0.866 119.645 120.500 0.019 0.000 2.237 88 R HA -0.055 4.285 4.340 0.000 0.000 0.219 88 R C 1.225 177.415 176.300 -0.184 0.000 1.080 88 R CA 0.788 56.871 56.100 -0.029 0.000 0.995 88 R CB 0.123 30.497 30.300 0.123 0.000 0.875 88 R HN 0.346 nan 8.270 nan 0.000 0.462 89 G N -0.592 108.127 108.800 -0.134 0.000 2.138 89 G HA2 -0.249 3.711 3.960 0.000 0.000 0.193 89 G HA3 -0.249 3.711 3.960 0.000 0.000 0.193 89 G C -0.464 174.311 174.900 -0.208 0.000 0.998 89 G CA -0.587 44.397 45.100 -0.193 0.000 0.668 89 G HN 0.193 nan 8.290 nan 0.000 0.516 90 Y N 0.111 120.405 120.300 -0.011 0.000 2.335 90 Y HA 0.669 5.219 4.550 0.000 0.000 0.331 90 Y C 1.075 176.978 175.900 0.005 0.000 1.094 90 Y CA -0.387 57.711 58.100 -0.003 0.000 1.253 90 Y CB 0.804 39.263 38.460 -0.001 0.000 1.203 90 Y HN 0.154 nan 8.280 nan 0.000 0.508 91 I N 5.036 125.715 120.570 0.182 0.000 2.533 91 I HA 0.368 4.538 4.170 0.000 0.000 0.290 91 I C -0.824 175.345 176.117 0.086 0.000 1.056 91 I CA -0.667 60.696 61.300 0.104 0.000 1.057 91 I CB 1.893 39.933 38.000 0.067 0.000 1.240 91 I HN 0.383 nan 8.210 nan 0.000 0.423 92 I N 4.677 125.283 120.570 0.060 0.000 2.385 92 I HA 0.494 4.664 4.170 0.000 0.000 0.294 92 I C 0.303 176.429 176.117 0.014 0.000 0.988 92 I CA 0.011 61.333 61.300 0.038 0.000 1.265 92 I CB 1.913 39.936 38.000 0.037 0.000 1.388 92 I HN 0.611 nan 8.210 nan 0.000 0.480 93 T N 4.036 118.587 114.554 -0.005 0.000 2.612 93 T HA 0.350 4.700 4.350 0.000 0.000 0.296 93 T C -1.127 173.530 174.700 -0.071 0.000 1.148 93 T CA -0.714 61.361 62.100 -0.042 0.000 1.077 93 T CB 1.303 70.138 68.868 -0.054 0.000 1.591 93 T HN 0.644 nan 8.240 nan 0.000 0.479 94 N N 0.971 119.577 118.700 -0.158 0.000 2.443 94 N HA 0.314 5.054 4.740 0.000 0.000 0.295 94 N C 0.869 176.220 175.510 -0.265 0.000 1.076 94 N CA -0.658 52.239 53.050 -0.255 0.000 0.919 94 N CB 1.820 39.976 38.487 -0.552 0.000 1.176 94 N HN 0.574 nan 8.380 nan 0.000 0.487 95 K N 1.436 121.741 120.400 -0.159 0.000 2.032 95 K HA -0.231 4.089 4.320 0.000 0.000 0.209 95 K C 1.759 178.320 176.600 -0.064 0.000 1.048 95 K CA 1.775 58.021 56.287 -0.068 0.000 0.927 95 K CB -0.155 32.351 32.500 0.010 0.000 0.712 95 K HN 0.714 nan 8.250 nan 0.000 0.441 96 H N -0.890 118.195 119.070 0.025 0.000 2.518 96 H HA -0.033 4.523 4.556 0.000 0.000 0.289 96 H C 1.550 176.892 175.328 0.024 0.000 1.051 96 H CA 1.165 57.228 56.048 0.024 0.000 1.280 96 H CB -0.420 29.357 29.762 0.025 0.000 1.380 96 H HN 0.000 nan 8.280 nan 0.000 0.566 97 V N 0.931 120.676 119.914 -0.281 0.000 2.488 97 V HA -0.105 4.015 4.120 0.000 0.000 0.246 97 V C 1.776 177.852 176.094 -0.029 0.000 1.046 97 V CA 1.596 63.828 62.300 -0.113 0.000 1.053 97 V CB -0.363 31.328 31.823 -0.220 0.000 0.679 97 V HN 0.639 nan 8.190 nan 0.000 0.458 98 I N -2.637 117.909 120.570 -0.040 0.000 3.941 98 I HA 0.333 4.503 4.170 0.000 0.000 0.335 98 I C 0.425 176.554 176.117 0.020 0.000 1.402 98 I CA -0.668 60.632 61.300 -0.001 0.000 1.112 98 I CB -0.848 37.148 38.000 -0.006 0.000 1.043 98 I HN -0.024 nan 8.210 nan 0.000 0.395 99 N N 3.248 121.968 118.700 0.033 0.000 2.458 99 N HA -0.024 4.716 4.740 0.000 0.000 0.258 99 N C -0.118 175.416 175.510 0.041 0.000 1.219 99 N CA 0.697 53.772 53.050 0.041 0.000 0.902 99 N CB 0.153 38.675 38.487 0.058 0.000 1.076 99 N HN 0.289 nan 8.380 nan 0.000 0.455 100 D N -1.051 119.370 120.400 0.034 0.000 2.689 100 D HA -0.195 4.445 4.640 0.000 0.000 0.237 100 D C -0.641 175.679 176.300 0.034 0.000 1.148 100 D CA 0.501 54.520 54.000 0.032 0.000 0.656 100 D CB -1.288 39.531 40.800 0.032 0.000 1.050 100 D HN 0.515 nan 8.370 nan 0.000 0.426 101 A N 0.341 123.181 122.820 0.033 0.000 2.304 101 A HA 0.404 4.724 4.320 0.000 0.000 0.323 101 A C 1.025 178.628 177.584 0.032 0.000 1.195 101 A CA -0.659 51.400 52.037 0.036 0.000 0.826 101 A CB 1.196 20.220 19.000 0.040 0.000 1.184 101 A HN -0.059 nan 8.150 nan 0.000 0.496 102 D N 0.562 120.981 120.400 0.032 0.000 2.091 102 D HA -0.038 4.602 4.640 0.000 0.000 0.199 102 D C 0.690 177.007 176.300 0.029 0.000 0.980 102 D CA 1.407 55.423 54.000 0.027 0.000 0.831 102 D CB 0.289 41.103 40.800 0.024 0.000 0.987 102 D HN 0.717 nan 8.370 nan 0.000 0.460 103 Q N -0.067 119.753 119.800 0.034 0.000 2.394 103 Q HA 0.549 4.889 4.340 0.000 0.000 0.273 103 Q C -1.508 174.523 176.000 0.052 0.000 1.089 103 Q CA -0.510 55.316 55.803 0.038 0.000 0.812 103 Q CB 2.087 30.844 28.738 0.032 0.000 1.353 103 Q HN -0.029 nan 8.270 nan 0.000 0.438 104 I N 4.759 125.363 120.570 0.056 0.000 2.466 104 I HA 0.363 4.533 4.170 0.000 0.000 0.279 104 I C -0.706 175.465 176.117 0.089 0.000 1.033 104 I CA -0.445 60.898 61.300 0.072 0.000 1.123 104 I CB 1.342 39.375 38.000 0.055 0.000 1.237 104 I HN 0.533 nan 8.210 nan 0.000 0.460 105 I N 6.345 126.988 120.570 0.122 0.000 2.353 105 I HA 0.361 4.531 4.170 0.000 0.000 0.293 105 I C -0.323 175.911 176.117 0.196 0.000 0.992 105 I CA -0.796 60.584 61.300 0.133 0.000 1.268 105 I CB 1.966 40.015 38.000 0.081 0.000 1.387 105 I HN 0.172 nan 8.210 nan 0.000 0.478 106 V N 6.010 126.020 119.914 0.160 0.000 2.384 106 V HA 0.588 4.708 4.120 0.000 0.000 0.287 106 V C 0.139 176.303 176.094 0.117 0.000 1.020 106 V CA -0.508 61.884 62.300 0.153 0.000 0.850 106 V CB 1.525 33.440 31.823 0.153 0.000 0.987 106 V HN 0.817 nan 8.190 nan 0.000 0.436 107 A N 5.991 128.890 122.820 0.132 0.000 2.273 107 A HA 0.817 5.137 4.320 0.000 0.000 0.315 107 A C -0.851 176.757 177.584 0.040 0.000 1.256 107 A CA -0.459 51.617 52.037 0.064 0.000 0.851 107 A CB 0.625 19.720 19.000 0.159 0.000 1.172 107 A HN 0.646 nan 8.150 nan 0.000 0.508 108 L N 1.283 122.502 121.223 -0.008 0.000 2.439 108 L HA 0.269 4.610 4.340 0.000 0.000 0.261 108 L C 1.579 178.452 176.870 0.006 0.000 1.153 108 L CA 0.240 55.091 54.840 0.019 0.000 0.808 108 L CB 0.475 42.558 42.059 0.040 0.000 1.126 108 L HN 0.713 nan 8.230 nan 0.000 0.460 109 Q N 0.671 120.481 119.800 0.016 0.000 2.297 109 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 109 Q C 1.109 177.112 176.000 0.005 0.000 0.962 109 Q CA 1.056 56.866 55.803 0.011 0.000 0.879 109 Q CB -0.337 28.409 28.738 0.014 0.000 0.947 109 Q HN 0.826 nan 8.270 nan 0.000 0.462 110 D N -1.636 118.767 120.400 0.006 0.000 2.363 110 D HA 0.064 4.705 4.640 0.000 0.000 0.226 110 D C 1.183 177.474 176.300 -0.015 0.000 1.020 110 D CA 0.971 54.972 54.000 0.003 0.000 0.892 110 D CB 0.132 40.942 40.800 0.017 0.000 0.900 110 D HN 0.219 nan 8.370 nan 0.000 0.531 111 G N -0.349 108.430 108.800 -0.035 0.000 2.391 111 G HA2 -0.255 3.705 3.960 0.000 0.000 0.204 111 G HA3 -0.255 3.705 3.960 0.000 0.000 0.204 111 G C 0.396 175.221 174.900 -0.125 0.000 1.012 111 G CA -0.308 44.756 45.100 -0.061 0.000 0.651 111 G HN 0.370 nan 8.290 nan 0.000 0.494 112 R N 0.189 120.588 120.500 -0.169 0.000 2.679 112 R HA 0.478 4.818 4.340 0.000 0.000 0.268 112 R C -0.403 175.550 176.300 -0.577 0.000 1.044 112 R CA 0.546 56.407 56.100 -0.399 0.000 1.105 112 R CB 1.048 31.102 30.300 -0.410 0.000 0.989 112 R HN 0.166 nan 8.270 nan 0.000 0.447 113 V N 3.903 123.326 119.914 -0.817 0.000 2.686 113 V HA 0.494 4.614 4.120 0.000 0.000 0.306 113 V C -0.985 174.661 176.094 -0.747 0.000 1.065 113 V CA -0.673 61.271 62.300 -0.593 0.000 0.894 113 V CB 1.465 33.123 31.823 -0.275 0.000 1.004 113 V HN 0.525 nan 8.190 nan 0.000 0.424 114 F N 0.912 120.871 119.950 0.014 0.000 2.675 114 F HA 0.626 5.153 4.527 0.000 0.000 0.324 114 F C 0.076 175.883 175.800 0.011 0.000 1.106 114 F CA -1.147 56.856 58.000 0.006 0.000 0.970 114 F CB 1.612 40.612 39.000 -0.000 0.000 1.385 114 F HN 0.468 nan 8.300 nan 0.000 0.489 115 E N 0.840 121.177 120.200 0.227 0.000 2.166 115 E HA 0.731 5.081 4.350 0.000 0.000 0.275 115 E C -1.352 175.306 176.600 0.097 0.000 0.941 115 E CA -0.683 55.791 56.400 0.122 0.000 0.784 115 E CB 1.620 31.368 29.700 0.080 0.000 1.115 115 E HN 0.755 nan 8.360 nan 0.000 0.399 116 A N 4.450 127.316 122.820 0.077 0.000 2.299 116 A HA 0.672 4.993 4.320 0.000 0.000 0.332 116 A C -1.039 176.563 177.584 0.029 0.000 1.131 116 A CA -0.722 51.343 52.037 0.046 0.000 0.844 116 A CB 0.813 19.845 19.000 0.054 0.000 1.251 116 A HN 0.656 nan 8.150 nan 0.000 0.486 117 L N 1.872 123.103 121.223 0.013 0.000 2.333 117 L HA 0.338 4.678 4.340 0.000 0.000 0.280 117 L C -0.299 176.586 176.870 0.026 0.000 1.004 117 L CA -0.814 54.035 54.840 0.015 0.000 0.820 117 L CB 1.631 43.691 42.059 0.002 0.000 1.247 117 L HN 0.598 nan 8.230 nan 0.000 0.416 118 L N 4.383 125.624 121.223 0.030 0.000 2.534 118 L HA 0.050 4.390 4.340 0.000 0.000 0.271 118 L C 0.575 177.471 176.870 0.043 0.000 1.178 118 L CA 0.679 55.540 54.840 0.035 0.000 0.907 118 L CB 1.414 43.490 42.059 0.028 0.000 1.164 118 L HN 0.530 nan 8.230 nan 0.000 0.482 119 V N 4.880 124.831 119.914 0.062 0.000 3.644 119 V HA 0.397 4.517 4.120 0.000 0.000 0.267 119 V C 0.930 177.057 176.094 0.055 0.000 1.277 119 V CA 0.653 63.001 62.300 0.080 0.000 1.096 119 V CB -0.023 31.896 31.823 0.160 0.000 0.828 119 V HN 1.026 nan 8.190 nan 0.000 0.446 120 G N -1.129 107.695 108.800 0.040 0.000 2.339 120 G HA2 0.442 4.402 3.960 0.000 0.000 0.302 120 G HA3 0.442 4.402 3.960 0.000 0.000 0.302 120 G C -1.191 173.720 174.900 0.018 0.000 1.425 120 G CA -0.047 45.067 45.100 0.024 0.000 0.899 120 G HN 0.032 nan 8.290 nan 0.000 0.619 121 S N -1.104 114.603 115.700 0.013 0.000 2.685 121 S HA 0.783 5.253 4.470 0.000 0.000 0.282 121 S C -1.713 172.893 174.600 0.009 0.000 1.159 121 S CA -0.544 57.663 58.200 0.011 0.000 0.833 121 S CB 2.312 65.521 63.200 0.015 0.000 1.151 121 S HN 0.925 nan 8.310 nan 0.000 0.485 122 D N -0.118 120.290 120.400 0.013 0.000 2.527 122 D HA 0.362 5.002 4.640 0.000 0.000 0.242 122 D C 0.411 176.725 176.300 0.024 0.000 1.285 122 D CA -0.189 53.818 54.000 0.012 0.000 0.886 122 D CB 0.298 41.100 40.800 0.003 0.000 1.402 122 D HN 0.233 nan 8.370 nan 0.000 0.528 123 S N 1.226 116.942 115.700 0.027 0.000 2.423 123 S HA -0.200 4.270 4.470 0.000 0.000 0.238 123 S C 1.952 176.577 174.600 0.041 0.000 1.028 123 S CA 0.894 59.117 58.200 0.039 0.000 1.000 123 S CB -0.125 63.094 63.200 0.031 0.000 0.797 123 S HN 0.584 nan 8.310 nan 0.000 0.487 124 L N 0.791 122.028 121.223 0.022 0.000 1.989 124 L HA -0.162 4.178 4.340 0.000 0.000 0.211 124 L C 2.683 179.567 176.870 0.024 0.000 1.071 124 L CA 1.775 56.622 54.840 0.010 0.000 0.749 124 L CB -0.922 41.128 42.059 -0.014 0.000 0.890 124 L HN 0.488 nan 8.230 nan 0.000 0.431 125 T N -6.301 108.272 114.554 0.033 0.000 3.010 125 T HA 0.120 4.471 4.350 0.000 0.000 0.257 125 T C 0.666 175.454 174.700 0.147 0.000 1.020 125 T CA 0.362 62.505 62.100 0.072 0.000 0.938 125 T CB 0.388 69.263 68.868 0.011 0.000 1.049 125 T HN 0.302 nan 8.240 nan 0.000 0.522 126 D N -0.083 120.381 120.400 0.106 0.000 3.091 126 D HA -0.132 4.508 4.640 0.000 0.000 0.216 126 D C -0.405 175.932 176.300 0.062 0.000 1.129 126 D CA 0.374 54.439 54.000 0.109 0.000 0.913 126 D CB -1.924 38.983 40.800 0.179 0.000 1.101 126 D HN 0.561 nan 8.370 nan 0.000 0.426 127 L N -0.330 120.921 121.223 0.046 0.000 2.439 127 L HA 0.812 5.152 4.340 0.000 0.000 0.259 127 L C 0.725 177.598 176.870 0.004 0.000 1.129 127 L CA -0.086 54.767 54.840 0.022 0.000 0.803 127 L CB 1.415 43.489 42.059 0.025 0.000 1.161 127 L HN 0.187 nan 8.230 nan 0.000 0.462 128 A N 1.085 123.903 122.820 -0.003 0.000 2.589 128 A HA 0.715 5.035 4.320 0.000 0.000 0.296 128 A C -1.470 176.124 177.584 0.016 0.000 1.062 128 A CA -0.438 51.600 52.037 0.001 0.000 0.686 128 A CB 1.752 20.744 19.000 -0.014 0.000 1.282 128 A HN 0.297 nan 8.150 nan 0.000 0.404 129 V N 2.446 122.381 119.914 0.035 0.000 2.495 129 V HA 0.589 4.709 4.120 0.000 0.000 0.298 129 V C -0.188 175.963 176.094 0.095 0.000 1.031 129 V CA -0.357 61.987 62.300 0.073 0.000 0.871 129 V CB 1.349 33.219 31.823 0.079 0.000 0.988 129 V HN 0.793 nan 8.190 nan 0.000 0.432 130 L N 3.239 124.526 121.223 0.107 0.000 2.286 130 L HA 0.790 5.130 4.340 0.000 0.000 0.265 130 L C -0.588 176.323 176.870 0.068 0.000 1.012 130 L CA -1.022 53.864 54.840 0.076 0.000 0.818 130 L CB 2.229 44.318 42.059 0.049 0.000 1.337 130 L HN 0.534 nan 8.230 nan 0.000 0.438 131 K N 1.985 122.375 120.400 -0.016 0.000 2.535 131 K HA 0.604 4.924 4.320 0.000 0.000 0.250 131 K C -1.479 175.044 176.600 -0.128 0.000 0.948 131 K CA -0.327 55.867 56.287 -0.156 0.000 0.796 131 K CB 1.457 33.826 32.500 -0.219 0.000 1.216 131 K HN 0.527 nan 8.250 nan 0.000 0.432 132 I N 0.304 120.773 120.570 -0.169 0.000 2.509 132 I HA 0.592 4.763 4.170 0.000 0.000 0.293 132 I C -0.986 174.968 176.117 -0.272 0.000 1.020 132 I CA -0.965 60.230 61.300 -0.174 0.000 1.088 132 I CB 2.252 40.170 38.000 -0.137 0.000 1.267 132 I HN 0.385 nan 8.210 nan 0.000 0.430 133 N N 4.992 123.528 118.700 -0.274 0.000 2.521 133 N HA 0.611 5.351 4.740 0.000 0.000 0.236 133 N C -0.715 174.574 175.510 -0.368 0.000 1.067 133 N CA -0.162 52.729 53.050 -0.264 0.000 0.939 133 N CB 1.500 39.884 38.487 -0.173 0.000 1.201 133 N HN 0.795 nan 8.380 nan 0.000 0.511 134 A N 1.181 123.783 122.820 -0.363 0.000 2.855 134 A HA 0.243 4.563 4.320 0.000 0.000 0.313 134 A C 0.758 178.224 177.584 -0.196 0.000 1.173 134 A CA -0.768 51.046 52.037 -0.372 0.000 0.753 134 A CB -0.240 18.399 19.000 -0.601 0.000 1.200 134 A HN 0.479 nan 8.150 nan 0.000 0.442 135 T N -1.331 113.142 114.554 -0.136 0.000 3.361 135 T HA 0.146 4.497 4.350 0.000 0.000 0.251 135 T C 1.106 175.772 174.700 -0.055 0.000 1.131 135 T CA 0.888 62.938 62.100 -0.083 0.000 1.001 135 T CB -0.013 68.816 68.868 -0.064 0.000 1.003 135 T HN 0.789 nan 8.240 nan 0.000 0.558 136 G N 0.576 109.341 108.800 -0.057 0.000 3.448 136 G HA2 0.505 4.465 3.960 0.000 0.000 0.261 136 G HA3 0.505 4.465 3.960 0.000 0.000 0.261 136 G C 0.693 175.591 174.900 -0.005 0.000 1.173 136 G CA -0.299 44.790 45.100 -0.019 0.000 0.835 136 G HN 1.008 nan 8.290 nan 0.000 0.534 137 G N -0.282 108.507 108.800 -0.017 0.000 3.153 137 G HA2 -0.116 3.845 3.960 0.000 0.000 0.686 137 G HA3 -0.116 3.845 3.960 0.000 0.000 0.686 137 G C -0.612 174.294 174.900 0.009 0.000 0.995 137 G CA -0.567 44.532 45.100 -0.003 0.000 0.783 137 G HN 0.573 nan 8.290 nan 0.000 0.551 138 L N 4.468 125.696 121.223 0.008 0.000 2.381 138 L HA 0.627 4.967 4.340 0.000 0.000 0.268 138 L C -1.853 175.034 176.870 0.028 0.000 0.997 138 L CA -2.255 52.600 54.840 0.025 0.000 0.818 138 L CB 2.898 44.962 42.059 0.009 0.000 1.310 138 L HN 0.461 nan 8.230 nan 0.000 0.416 139 P HA 0.139 nan 4.420 nan 0.000 0.282 139 P C -0.683 176.635 177.300 0.029 0.000 1.274 139 P CA -0.180 62.938 63.100 0.030 0.000 0.770 139 P CB 1.022 32.741 31.700 0.032 0.000 0.867 140 T N 1.094 115.662 114.554 0.023 0.000 2.952 140 T HA 0.480 4.830 4.350 0.000 0.000 0.286 140 T C 0.288 174.997 174.700 0.015 0.000 1.024 140 T CA -0.992 61.123 62.100 0.024 0.000 1.029 140 T CB 0.992 69.875 68.868 0.026 0.000 1.094 140 T HN 0.200 nan 8.240 nan 0.000 0.515 141 I N 2.136 122.715 120.570 0.014 0.000 2.575 141 I HA 0.351 4.522 4.170 0.000 0.000 0.285 141 I C -2.374 173.734 176.117 -0.016 0.000 1.085 141 I CA -2.263 59.037 61.300 -0.001 0.000 1.403 141 I CB 0.512 38.513 38.000 0.001 0.000 1.409 141 I HN 0.505 nan 8.210 nan 0.000 0.557 142 P HA 0.298 nan 4.420 nan 0.000 0.271 142 P C -0.991 176.255 177.300 -0.090 0.000 1.233 142 P CA 0.319 63.390 63.100 -0.049 0.000 0.764 142 P CB 0.263 31.933 31.700 -0.051 0.000 0.825 143 I N 3.311 123.832 120.570 -0.080 0.000 2.569 143 I HA 0.392 4.562 4.170 0.000 0.000 0.296 143 I C 0.077 176.127 176.117 -0.112 0.000 1.028 143 I CA -0.660 60.565 61.300 -0.125 0.000 1.082 143 I CB 2.235 40.219 38.000 -0.028 0.000 1.264 143 I HN 0.230 nan 8.210 nan 0.000 0.429 144 N N 4.080 122.664 118.700 -0.194 0.000 2.640 144 N HA 0.343 5.083 4.740 0.000 0.000 0.262 144 N C 0.229 175.749 175.510 0.016 0.000 1.174 144 N CA -0.288 52.707 53.050 -0.092 0.000 0.791 144 N CB 1.772 40.188 38.487 -0.117 0.000 1.279 144 N HN 0.734 nan 8.380 nan 0.000 0.535 145 A N 2.938 125.850 122.820 0.153 0.000 2.076 145 A HA -0.102 4.218 4.320 0.000 0.000 0.220 145 A C 1.960 179.674 177.584 0.217 0.000 1.160 145 A CA 1.191 53.400 52.037 0.287 0.000 0.653 145 A CB -0.094 19.004 19.000 0.164 0.000 0.801 145 A HN 0.678 nan 8.150 nan 0.000 0.455 146 R N -1.400 119.175 120.500 0.124 0.000 2.240 146 R HA 0.057 4.397 4.340 0.000 0.000 0.203 146 R C 0.745 177.102 176.300 0.094 0.000 1.011 146 R CA 0.076 56.230 56.100 0.090 0.000 1.007 146 R CB 0.000 30.332 30.300 0.053 0.000 0.911 146 R HN 0.318 nan 8.270 nan 0.000 0.468 147 R N 0.815 121.375 120.500 0.100 0.000 2.442 147 R HA 0.096 4.436 4.340 0.000 0.000 0.291 147 R C -1.116 175.249 176.300 0.108 0.000 1.069 147 R CA 0.205 56.336 56.100 0.052 0.000 1.022 147 R CB 0.800 31.068 30.300 -0.054 0.000 0.976 147 R HN -0.185 nan 8.270 nan 0.000 0.443 148 V N 8.531 128.433 119.914 -0.021 0.000 2.326 148 V HA 0.359 4.480 4.120 0.000 0.000 0.281 148 V C -1.953 173.879 176.094 -0.436 0.000 1.015 148 V CA -1.829 60.410 62.300 -0.102 0.000 0.823 148 V CB 1.373 33.169 31.823 -0.045 0.000 1.009 148 V HN 0.893 nan 8.190 nan 0.000 0.436 149 P HA 0.143 nan 4.420 nan 0.000 0.265 149 P C -0.826 176.292 177.300 -0.303 0.000 1.193 149 P CA 0.278 63.248 63.100 -0.216 0.000 0.765 149 P CB 0.633 32.334 31.700 0.001 0.000 0.823 150 H N 1.692 120.790 119.070 0.047 0.000 2.670 150 H HA 0.405 4.961 4.556 0.000 0.000 0.361 150 H C 0.629 175.974 175.328 0.030 0.000 1.169 150 H CA -1.082 54.987 56.048 0.036 0.000 1.198 150 H CB 1.154 30.933 29.762 0.029 0.000 1.700 150 H HN 0.330 nan 8.280 nan 0.000 0.542 151 I N 1.050 121.720 120.570 0.166 0.000 2.598 151 I HA 0.081 4.252 4.170 0.000 0.000 0.284 151 I C 1.263 177.426 176.117 0.077 0.000 1.140 151 I CA 1.228 62.583 61.300 0.092 0.000 1.420 151 I CB 0.382 38.424 38.000 0.069 0.000 1.387 151 I HN 1.002 nan 8.210 nan 0.000 0.553 152 G N 3.915 112.747 108.800 0.052 0.000 2.179 152 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 152 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 152 G C -0.083 174.839 174.900 0.037 0.000 0.990 152 G CA -0.581 44.542 45.100 0.039 0.000 0.646 152 G HN 0.575 nan 8.290 nan 0.000 0.517 153 D N 0.684 121.110 120.400 0.044 0.000 2.382 153 D HA 0.426 5.066 4.640 0.000 0.000 0.245 153 D C 0.846 177.136 176.300 -0.016 0.000 1.120 153 D CA -0.075 53.941 54.000 0.027 0.000 0.890 153 D CB 1.780 42.595 40.800 0.025 0.000 1.201 153 D HN 0.125 nan 8.370 nan 0.000 0.433 154 V N 2.584 122.474 119.914 -0.041 0.000 2.555 154 V HA 0.241 4.362 4.120 0.000 0.000 0.286 154 V C 0.539 176.539 176.094 -0.157 0.000 1.044 154 V CA -0.156 62.067 62.300 -0.128 0.000 1.026 154 V CB 1.082 32.784 31.823 -0.202 0.000 0.981 154 V HN 0.382 nan 8.190 nan 0.000 0.480 155 V N 3.917 123.729 119.914 -0.171 0.000 3.040 155 V HA 0.728 4.848 4.120 0.000 0.000 0.312 155 V C -0.915 175.079 176.094 -0.166 0.000 1.115 155 V CA -1.022 61.193 62.300 -0.142 0.000 0.998 155 V CB 2.232 34.008 31.823 -0.078 0.000 1.042 155 V HN 0.586 nan 8.190 nan 0.000 0.433 156 L N 2.467 123.614 121.223 -0.127 0.000 2.356 156 L HA 0.874 5.214 4.340 0.000 0.000 0.277 156 L C 0.267 177.100 176.870 -0.062 0.000 0.996 156 L CA -0.835 53.943 54.840 -0.103 0.000 0.822 156 L CB 1.852 43.856 42.059 -0.091 0.000 1.256 156 L HN 0.968 nan 8.230 nan 0.000 0.413 157 A N 5.023 127.812 122.820 -0.051 0.000 2.301 157 A HA 0.789 5.109 4.320 0.000 0.000 0.298 157 A C -0.437 177.128 177.584 -0.032 0.000 1.185 157 A CA -0.266 51.748 52.037 -0.038 0.000 0.830 157 A CB 0.278 19.255 19.000 -0.038 0.000 1.112 157 A HN 0.679 nan 8.150 nan 0.000 0.508 158 I N 2.454 123.007 120.570 -0.029 0.000 2.418 158 I HA 0.649 4.819 4.170 0.000 0.000 0.287 158 I C 0.636 176.732 176.117 -0.035 0.000 1.008 158 I CA -0.127 61.157 61.300 -0.026 0.000 1.104 158 I CB 2.027 40.015 38.000 -0.019 0.000 1.264 158 I HN 0.839 nan 8.210 nan 0.000 0.438 159 G N 4.115 112.890 108.800 -0.042 0.000 2.578 159 G HA2 0.199 4.159 3.960 0.000 0.000 0.302 159 G HA3 0.199 4.159 3.960 0.000 0.000 0.302 159 G C -1.631 173.227 174.900 -0.071 0.000 1.243 159 G CA -0.391 44.669 45.100 -0.065 0.000 0.843 159 G HN 0.453 nan 8.290 nan 0.000 0.486 160 N N 1.486 120.120 118.700 -0.110 0.000 2.733 160 N HA 0.390 5.130 4.740 0.000 0.000 0.271 160 N C -2.736 172.688 175.510 -0.145 0.000 1.720 160 N CA -1.452 51.535 53.050 -0.105 0.000 0.803 160 N CB 1.662 40.072 38.487 -0.127 0.000 1.208 160 N HN 0.259 nan 8.380 nan 0.000 0.498 161 P HA 0.025 nan 4.420 nan 0.000 0.267 161 P C -0.414 176.825 177.300 -0.102 0.000 1.205 161 P CA 0.413 63.367 63.100 -0.245 0.000 0.765 161 P CB 0.209 31.819 31.700 -0.150 0.000 0.828 162 Y N 0.512 120.807 120.300 -0.008 0.000 3.978 162 Y HA -0.315 4.235 4.550 0.000 0.000 0.219 162 Y C 1.227 177.149 175.900 0.037 0.000 1.153 162 Y CA 0.921 59.050 58.100 0.049 0.000 1.718 162 Y CB -2.899 35.595 38.460 0.056 0.000 1.541 162 Y HN 0.482 nan 8.280 nan 0.000 0.640 163 N N -0.428 118.321 118.700 0.082 0.000 2.721 163 N HA -0.232 4.508 4.740 0.000 0.000 0.249 163 N C 0.349 175.921 175.510 0.104 0.000 1.072 163 N CA 1.280 54.384 53.050 0.090 0.000 0.710 163 N CB -1.062 37.510 38.487 0.142 0.000 0.993 163 N HN 0.708 nan 8.380 nan 0.000 0.547 164 L N -1.458 119.825 121.223 0.099 0.000 2.418 164 L HA 0.281 4.621 4.340 0.000 0.000 0.218 164 L C 1.551 178.457 176.870 0.060 0.000 1.125 164 L CA 0.671 55.563 54.840 0.086 0.000 0.835 164 L CB -0.370 41.748 42.059 0.098 0.000 0.953 164 L HN 0.522 nan 8.230 nan 0.000 0.454 165 G N -0.330 108.500 108.800 0.049 0.000 2.423 165 G HA2 -0.164 3.796 3.960 0.000 0.000 0.684 165 G HA3 -0.164 3.796 3.960 0.000 0.000 0.684 165 G C -0.936 173.975 174.900 0.018 0.000 1.309 165 G CA -0.829 44.294 45.100 0.038 0.000 0.950 165 G HN 0.008 nan 8.290 nan 0.000 0.587 166 Q N -0.081 119.726 119.800 0.012 0.000 2.263 166 Q HA 0.429 4.769 4.340 0.000 0.000 0.289 166 Q C -0.216 175.788 176.000 0.005 0.000 1.061 166 Q CA 0.854 56.657 55.803 0.000 0.000 0.927 166 Q CB 0.160 28.899 28.738 0.002 0.000 1.154 166 Q HN 0.552 nan 8.270 nan 0.000 0.378 167 T N 5.260 119.814 114.554 -0.001 0.000 2.841 167 T HA 0.515 4.865 4.350 0.000 0.000 0.283 167 T C -0.599 174.101 174.700 -0.000 0.000 1.000 167 T CA -0.627 61.477 62.100 0.006 0.000 0.977 167 T CB 0.773 69.649 68.868 0.013 0.000 0.979 167 T HN 0.433 nan 8.240 nan 0.000 0.446 168 I N 4.059 124.633 120.570 0.007 0.000 2.378 168 I HA 0.441 4.611 4.170 0.000 0.000 0.291 168 I C 0.633 176.751 176.117 0.002 0.000 0.992 168 I CA -0.700 60.601 61.300 0.002 0.000 1.154 168 I CB 1.204 39.212 38.000 0.012 0.000 1.315 168 I HN 0.720 nan 8.210 nan 0.000 0.448 169 T N 2.913 117.459 114.554 -0.012 0.000 2.907 169 T HA 0.549 4.899 4.350 0.000 0.000 0.292 169 T C -0.572 174.104 174.700 -0.041 0.000 1.043 169 T CA -0.818 61.273 62.100 -0.014 0.000 1.003 169 T CB 3.026 71.887 68.868 -0.013 0.000 1.084 169 T HN 0.555 nan 8.240 nan 0.000 0.483 170 Q N 0.672 120.445 119.800 -0.046 0.000 2.365 170 Q HA 0.695 5.035 4.340 0.000 0.000 0.269 170 Q C -0.614 175.338 176.000 -0.080 0.000 1.061 170 Q CA -0.577 55.169 55.803 -0.095 0.000 0.816 170 Q CB 1.832 30.499 28.738 -0.118 0.000 1.325 170 Q HN 1.157 nan 8.270 nan 0.000 0.446 171 G N 2.285 111.022 108.800 -0.104 0.000 2.677 171 G HA2 0.615 4.575 3.960 0.000 0.000 0.283 171 G HA3 0.615 4.575 3.960 0.000 0.000 0.283 171 G C -1.140 173.708 174.900 -0.085 0.000 1.221 171 G CA -0.220 44.835 45.100 -0.075 0.000 0.851 171 G HN 0.751 nan 8.290 nan 0.000 0.504 172 I N -2.414 118.121 120.570 -0.058 0.000 3.191 172 I HA 0.662 4.832 4.170 0.000 0.000 0.313 172 I C -0.947 175.154 176.117 -0.028 0.000 1.193 172 I CA -1.452 59.822 61.300 -0.044 0.000 0.968 172 I CB 2.309 40.296 38.000 -0.023 0.000 1.262 172 I HN 0.399 nan 8.210 nan 0.000 0.456 173 I N 2.508 123.073 120.570 -0.009 0.000 2.436 173 I HA 0.096 4.266 4.170 0.000 0.000 0.289 173 I C 0.916 177.042 176.117 0.015 0.000 1.083 173 I CA 0.325 61.632 61.300 0.011 0.000 1.372 173 I CB 1.415 39.433 38.000 0.031 0.000 1.408 173 I HN 0.676 nan 8.210 nan 0.000 0.516 174 S N 4.864 120.568 115.700 0.007 0.000 2.439 174 S HA 0.287 4.757 4.470 0.000 0.000 0.224 174 S C 0.520 175.137 174.600 0.028 0.000 1.029 174 S CA 0.373 58.576 58.200 0.005 0.000 0.946 174 S CB 0.274 63.459 63.200 -0.024 0.000 0.797 174 S HN 0.813 nan 8.310 nan 0.000 0.504 175 A N 0.680 123.532 122.820 0.053 0.000 2.583 175 A HA 0.588 4.908 4.320 0.000 0.000 0.292 175 A C -0.382 177.261 177.584 0.098 0.000 1.045 175 A CA -0.737 51.343 52.037 0.072 0.000 0.672 175 A CB 0.483 19.529 19.000 0.076 0.000 1.283 175 A HN 0.191 nan 8.150 nan 0.000 0.419 176 T N -1.533 113.074 114.554 0.089 0.000 2.905 176 T HA 0.700 5.050 4.350 0.000 0.000 0.283 176 T C 0.892 175.640 174.700 0.079 0.000 1.031 176 T CA -0.010 62.144 62.100 0.090 0.000 1.002 176 T CB 1.029 69.940 68.868 0.071 0.000 1.200 176 T HN 2.564 nan 8.240 nan 0.000 0.560 177 G N 1.770 110.605 108.800 0.058 0.000 2.247 177 G HA2 -0.171 3.789 3.960 0.000 0.000 0.265 177 G HA3 -0.171 3.789 3.960 0.000 0.000 0.265 177 G C 0.157 175.075 174.900 0.031 0.000 0.861 177 G CA -0.146 44.967 45.100 0.022 0.000 1.289 177 G HN 0.688 nan 8.290 nan 0.000 0.403 189 F N 1.016 120.953 119.950 -0.021 0.000 2.497 189 F HA 0.604 5.131 4.527 0.000 0.000 0.331 189 F C 0.776 176.638 175.800 0.104 0.000 1.060 189 F CA -0.584 57.437 58.000 0.035 0.000 0.989 189 F CB 1.276 40.278 39.000 0.004 0.000 1.245 189 F HN 0.102 nan 8.300 nan 0.000 0.486 190 L N 1.409 122.862 121.223 0.384 0.000 2.307 190 L HA 0.414 4.754 4.340 0.000 0.000 0.282 190 L C -0.416 176.643 176.870 0.315 0.000 1.051 190 L CA -0.539 54.457 54.840 0.260 0.000 0.804 190 L CB 1.569 43.738 42.059 0.184 0.000 1.197 190 L HN 0.562 nan 8.230 nan 0.000 0.431 191 Q N 1.831 121.767 119.800 0.226 0.000 2.316 191 Q HA 0.441 4.781 4.340 0.000 0.000 0.264 191 Q C -1.055 174.935 176.000 -0.016 0.000 0.987 191 Q CA -0.328 55.541 55.803 0.110 0.000 0.852 191 Q CB 2.131 30.956 28.738 0.146 0.000 1.287 191 Q HN 0.592 nan 8.270 nan 0.000 0.448 192 T N 0.904 115.387 114.554 -0.118 0.000 2.903 192 T HA 0.215 4.566 4.350 0.000 0.000 0.299 192 T C -0.416 174.209 174.700 -0.126 0.000 1.093 192 T CA -0.589 61.457 62.100 -0.090 0.000 1.002 192 T CB 1.077 69.909 68.868 -0.060 0.000 1.127 192 T HN 0.774 nan 8.240 nan 0.000 0.488 193 D N 1.788 122.136 120.400 -0.087 0.000 2.369 193 D HA 0.237 4.877 4.640 0.000 0.000 0.211 193 D C 0.748 177.009 176.300 -0.065 0.000 1.077 193 D CA -0.289 53.663 54.000 -0.081 0.000 0.842 193 D CB -0.146 40.619 40.800 -0.059 0.000 0.947 193 D HN 0.602 nan 8.370 nan 0.000 0.509 194 A N 0.593 123.374 122.820 -0.066 0.000 2.520 194 A HA 0.318 4.638 4.320 0.000 0.000 0.245 194 A C 0.577 178.131 177.584 -0.050 0.000 1.072 194 A CA -0.267 51.736 52.037 -0.056 0.000 0.761 194 A CB 0.099 19.062 19.000 -0.060 0.000 1.004 194 A HN 0.164 nan 8.150 nan 0.000 0.499 195 S N 2.163 117.843 115.700 -0.033 0.000 2.546 195 S HA 0.227 4.697 4.470 0.000 0.000 0.290 195 S C 0.083 174.668 174.600 -0.025 0.000 1.262 195 S CA 0.193 58.380 58.200 -0.021 0.000 1.083 195 S CB -0.246 62.955 63.200 0.001 0.000 0.859 195 S HN 0.451 nan 8.310 nan 0.000 0.495 196 I N 4.405 124.956 120.570 -0.032 0.000 2.433 196 I HA 0.452 4.622 4.170 0.000 0.000 0.292 196 I C 0.236 176.333 176.117 -0.034 0.000 1.001 196 I CA -0.527 60.748 61.300 -0.041 0.000 1.119 196 I CB 1.565 39.533 38.000 -0.053 0.000 1.289 196 I HN 0.549 nan 8.210 nan 0.000 0.438 197 N N 2.281 120.939 118.700 -0.070 0.000 2.629 197 N HA 0.215 4.955 4.740 0.000 0.000 0.279 197 N C -0.776 174.598 175.510 -0.227 0.000 1.344 197 N CA -0.744 52.236 53.050 -0.117 0.000 0.789 197 N CB 1.332 39.741 38.487 -0.129 0.000 1.508 197 N HN 0.522 nan 8.380 nan 0.000 0.516 198 H N -0.363 118.454 119.070 -0.421 0.000 3.107 198 H HA 0.255 4.811 4.556 0.000 0.000 0.301 198 H C 1.116 176.186 175.328 -0.431 0.000 0.981 198 H CA 1.975 57.802 56.048 -0.367 0.000 1.443 198 H CB -0.355 29.208 29.762 -0.332 0.000 1.479 198 H HN 0.844 nan 8.280 nan 0.000 0.564 199 G N 3.695 112.074 108.800 -0.702 0.000 2.336 199 G HA2 -0.282 3.678 3.960 0.000 0.000 0.194 199 G HA3 -0.282 3.678 3.960 0.000 0.000 0.194 199 G C 1.190 175.909 174.900 -0.303 0.000 0.999 199 G CA 0.241 45.012 45.100 -0.550 0.000 0.669 199 G HN 0.615 nan 8.290 nan 0.000 0.482 200 N N 0.807 119.372 118.700 -0.225 0.000 2.416 200 N HA 0.224 4.965 4.740 0.000 0.000 0.177 200 N C 0.988 176.444 175.510 -0.090 0.000 1.036 200 N CA 0.729 53.699 53.050 -0.133 0.000 0.901 200 N CB 0.154 38.583 38.487 -0.097 0.000 0.976 200 N HN 0.304 nan 8.380 nan 0.000 0.444 201 S N -0.197 115.461 115.700 -0.069 0.000 2.626 201 S HA 0.214 4.684 4.470 0.000 0.000 0.303 201 S C 1.390 175.948 174.600 -0.069 0.000 1.256 201 S CA 0.834 59.025 58.200 -0.016 0.000 1.069 201 S CB 0.144 63.395 63.200 0.085 0.000 0.807 201 S HN 0.618 nan 8.310 nan 0.000 0.500 202 G N 2.611 111.384 108.800 -0.044 0.000 2.199 202 G HA2 -0.197 3.763 3.960 0.000 0.000 0.254 202 G HA3 -0.197 3.763 3.960 0.000 0.000 0.254 202 G C 0.470 175.350 174.900 -0.033 0.000 0.982 202 G CA -0.020 45.051 45.100 -0.048 0.000 0.632 202 G HN 1.114 nan 8.290 nan 0.000 0.529 203 G N 0.053 108.830 108.800 -0.038 0.000 2.653 203 G HA2 0.692 4.652 3.960 0.000 0.000 0.265 203 G HA3 0.692 4.652 3.960 0.000 0.000 0.265 203 G C 0.420 175.314 174.900 -0.010 0.000 1.237 203 G CA 0.543 45.623 45.100 -0.033 0.000 0.946 203 G HN 1.549 nan 8.290 nan 0.000 0.522 204 A N -1.190 121.624 122.820 -0.011 0.000 2.294 204 A HA 0.696 5.016 4.320 0.000 0.000 0.330 204 A C -0.963 176.616 177.584 -0.007 0.000 1.133 204 A CA -0.498 51.538 52.037 -0.001 0.000 0.836 204 A CB 1.561 20.558 19.000 -0.005 0.000 1.190 204 A HN 0.864 nan 8.150 nan 0.000 0.492 205 L N 2.345 123.568 121.223 0.000 0.000 2.372 205 L HA 0.638 4.978 4.340 0.000 0.000 0.274 205 L C -0.459 176.397 176.870 -0.024 0.000 0.988 205 L CA -0.347 54.487 54.840 -0.009 0.000 0.833 205 L CB 1.642 43.709 42.059 0.014 0.000 1.236 205 L HN 0.802 nan 8.230 nan 0.000 0.410 206 V N 1.958 121.845 119.914 -0.045 0.000 2.960 206 V HA 0.774 4.894 4.120 0.000 0.000 0.315 206 V C -0.287 175.763 176.094 -0.074 0.000 1.087 206 V CA -0.761 61.500 62.300 -0.065 0.000 0.982 206 V CB 1.801 33.589 31.823 -0.058 0.000 1.039 206 V HN 0.862 nan 8.190 nan 0.000 0.437 207 N N 1.011 119.663 118.700 -0.080 0.000 2.431 207 N HA 0.248 4.988 4.740 0.000 0.000 0.289 207 N C 1.212 176.689 175.510 -0.054 0.000 1.277 207 N CA 0.007 53.014 53.050 -0.072 0.000 0.972 207 N CB 0.185 38.634 38.487 -0.064 0.000 1.143 207 N HN 0.954 nan 8.380 nan 0.000 0.578 208 S N -1.358 114.327 115.700 -0.025 0.000 2.507 208 S HA -0.033 4.437 4.470 0.000 0.000 0.235 208 S C 1.323 175.961 174.600 0.064 0.000 0.988 208 S CA 0.434 58.670 58.200 0.059 0.000 0.944 208 S CB -0.774 62.523 63.200 0.161 0.000 0.762 208 S HN 0.522 nan 8.310 nan 0.000 0.526 209 L N 0.202 121.435 121.223 0.016 0.000 2.554 209 L HA 0.398 4.738 4.340 0.000 0.000 0.225 209 L C 1.897 178.761 176.870 -0.011 0.000 1.104 209 L CA 0.354 55.198 54.840 0.006 0.000 0.866 209 L CB -0.410 41.643 42.059 -0.009 0.000 1.047 209 L HN 0.551 nan 8.230 nan 0.000 0.468 210 G N 0.345 109.131 108.800 -0.023 0.000 2.176 210 G HA2 -0.227 3.733 3.960 0.000 0.000 0.232 210 G HA3 -0.227 3.733 3.960 0.000 0.000 0.232 210 G C 0.008 174.868 174.900 -0.067 0.000 0.986 210 G CA -0.396 44.684 45.100 -0.034 0.000 0.643 210 G HN 0.413 nan 8.290 nan 0.000 0.522 211 E N 0.354 120.496 120.200 -0.097 0.000 2.290 211 E HA 0.485 4.835 4.350 0.000 0.000 0.277 211 E C 0.871 177.342 176.600 -0.214 0.000 1.035 211 E CA -0.681 55.617 56.400 -0.169 0.000 0.873 211 E CB 1.474 31.053 29.700 -0.201 0.000 1.029 211 E HN 0.329 nan 8.360 nan 0.000 0.419 215 I N 1.821 122.463 120.570 0.119 0.000 2.410 215 I HA 0.319 4.490 4.170 0.000 0.000 0.286 215 I C -0.628 175.543 176.117 0.091 0.000 1.009 215 I CA -1.304 60.049 61.300 0.088 0.000 1.111 215 I CB 1.159 39.210 38.000 0.085 0.000 1.262 215 I HN 0.319 nan 8.210 nan 0.000 0.443 216 N N 4.445 123.177 118.700 0.055 0.000 2.454 216 N HA 0.130 4.870 4.740 0.000 0.000 0.260 216 N C 0.799 176.341 175.510 0.054 0.000 1.218 216 N CA 0.331 53.408 53.050 0.044 0.000 0.904 216 N CB 1.449 39.941 38.487 0.008 0.000 1.065 216 N HN 0.563 nan 8.380 nan 0.000 0.462 217 T N 1.866 116.458 114.554 0.063 0.000 3.348 217 T HA 0.373 4.723 4.350 0.000 0.000 0.233 217 T C 0.852 175.602 174.700 0.084 0.000 0.960 217 T CA 0.372 62.520 62.100 0.081 0.000 1.343 217 T CB 0.341 69.225 68.868 0.027 0.000 1.068 217 T HN 0.267 nan 8.240 nan 0.000 0.410 218 L N -0.620 120.630 121.223 0.044 0.000 2.461 218 L HA 0.578 4.918 4.340 0.000 0.000 0.242 218 L C -1.267 175.625 176.870 0.036 0.000 1.143 218 L CA -0.948 53.914 54.840 0.036 0.000 0.984 218 L CB 2.015 44.080 42.059 0.011 0.000 1.573 218 L HN 0.053 nan 8.230 nan 0.000 0.404 219 S N 0.105 115.824 115.700 0.031 0.000 2.594 219 S HA 0.442 4.913 4.470 0.000 0.000 0.296 219 S C -0.889 173.771 174.600 0.100 0.000 1.124 219 S CA -0.434 57.772 58.200 0.011 0.000 1.011 219 S CB 1.445 64.633 63.200 -0.018 0.000 1.016 219 S HN 0.364 nan 8.310 nan 0.000 0.485 220 F N 3.398 123.370 119.950 0.038 0.000 2.612 220 F HA 0.133 4.660 4.527 0.000 0.000 0.389 220 F C 0.306 176.131 175.800 0.043 0.000 1.055 220 F CA 0.648 58.729 58.000 0.135 0.000 1.232 220 F CB 0.313 39.415 39.000 0.171 0.000 1.044 220 F HN 0.451 nan 8.300 nan 0.000 0.560 221 D N 6.355 126.395 120.400 -0.600 0.000 2.364 221 D HA 0.336 4.976 4.640 0.000 0.000 0.251 221 D C -1.339 174.648 176.300 -0.522 0.000 1.282 221 D CA -0.390 53.367 54.000 -0.405 0.000 0.927 221 D CB 0.328 41.014 40.800 -0.189 0.000 1.267 221 D HN 0.612 nan 8.370 nan 0.000 0.531 222 K N 0.556 120.612 120.400 -0.573 0.000 2.575 222 K HA 0.725 5.045 4.320 0.000 0.000 0.279 222 K C -1.141 175.427 176.600 -0.053 0.000 0.969 222 K CA -0.868 55.226 56.287 -0.323 0.000 0.868 222 K CB 2.127 34.379 32.500 -0.414 0.000 1.457 222 K HN 0.322 nan 8.250 nan 0.000 0.426 228 T N 3.538 118.109 114.554 0.028 0.000 2.806 228 T HA 0.404 4.754 4.350 0.000 0.000 0.290 228 T C -1.961 172.773 174.700 0.055 0.000 0.966 228 T CA -1.233 60.886 62.100 0.032 0.000 1.060 228 T CB 0.572 69.453 68.868 0.022 0.000 0.927 228 T HN 0.225 nan 8.240 nan 0.000 0.485 229 P HA 0.224 nan 4.420 nan 0.000 0.276 229 P C -0.648 176.698 177.300 0.076 0.000 1.230 229 P CA -0.333 62.845 63.100 0.130 0.000 0.776 229 P CB 0.975 32.855 31.700 0.300 0.000 0.888 230 E N 1.361 121.589 120.200 0.047 0.000 2.187 230 E HA 0.437 4.787 4.350 0.000 0.000 0.268 230 E C 0.490 177.087 176.600 -0.005 0.000 0.896 230 E CA -0.642 55.770 56.400 0.020 0.000 0.766 230 E CB 0.533 30.242 29.700 0.015 0.000 1.142 230 E HN 0.731 nan 8.360 nan 0.000 0.408 231 G N 4.519 113.306 108.800 -0.021 0.000 2.160 231 G HA2 -0.242 3.719 3.960 0.000 0.000 0.251 231 G HA3 -0.242 3.719 3.960 0.000 0.000 0.251 231 G C -0.009 174.830 174.900 -0.101 0.000 1.008 231 G CA 0.384 45.453 45.100 -0.052 0.000 0.724 231 G HN 0.536 nan 8.290 nan 0.000 0.514 232 I N 1.203 121.701 120.570 -0.120 0.000 2.359 232 I HA 0.586 4.756 4.170 0.000 0.000 0.284 232 I C 0.766 176.641 176.117 -0.403 0.000 1.018 232 I CA -0.266 60.881 61.300 -0.255 0.000 1.173 232 I CB 1.432 39.326 38.000 -0.177 0.000 1.326 232 I HN 0.186 nan 8.210 nan 0.000 0.462 233 G N 5.238 113.713 108.800 -0.542 0.000 2.563 233 G HA2 0.774 4.734 3.960 0.000 0.000 0.302 233 G HA3 0.774 4.734 3.960 0.000 0.000 0.302 233 G C -1.393 173.074 174.900 -0.722 0.000 1.301 233 G CA -0.326 44.460 45.100 -0.523 0.000 0.965 233 G HN 0.234 nan 8.290 nan 0.000 0.480 234 F N -0.006 119.897 119.950 -0.078 0.000 2.579 234 F HA 0.853 5.380 4.527 0.000 0.000 0.324 234 F C 0.487 176.241 175.800 -0.076 0.000 1.058 234 F CA -0.836 57.091 58.000 -0.123 0.000 0.944 234 F CB 2.707 41.484 39.000 -0.371 0.000 1.245 234 F HN 0.718 nan 8.300 nan 0.000 0.477 235 A N 1.812 124.788 122.820 0.260 0.000 2.547 235 A HA 0.702 5.022 4.320 0.000 0.000 0.297 235 A C -1.539 176.271 177.584 0.376 0.000 1.056 235 A CA -0.645 51.534 52.037 0.236 0.000 0.688 235 A CB 1.155 20.246 19.000 0.151 0.000 1.282 235 A HN 0.563 nan 8.150 nan 0.000 0.400 236 I N 2.301 123.071 120.570 0.333 0.000 2.416 236 I HA 0.215 4.386 4.170 0.000 0.000 0.288 236 I C -2.186 174.022 176.117 0.152 0.000 1.051 236 I CA -1.728 59.730 61.300 0.262 0.000 1.375 236 I CB 0.749 38.860 38.000 0.185 0.000 1.407 236 I HN 0.316 nan 8.210 nan 0.000 0.516 237 P HA -0.078 nan 4.420 nan 0.000 0.264 237 P C 0.841 178.148 177.300 0.011 0.000 1.183 237 P CA 0.123 63.252 63.100 0.047 0.000 0.763 237 P CB 0.264 31.932 31.700 -0.053 0.000 0.807 238 F N 3.319 123.275 119.950 0.011 0.000 2.154 238 F HA -0.297 4.230 4.527 0.000 0.000 0.301 238 F C 1.884 177.679 175.800 -0.007 0.000 1.087 238 F CA 1.369 59.371 58.000 0.003 0.000 1.274 238 F CB -1.251 37.747 39.000 -0.003 0.000 1.009 238 F HN 0.263 nan 8.300 nan 0.000 0.485 239 Q N 1.809 120.991 119.800 -1.030 0.000 2.046 239 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 239 Q C 2.417 178.236 176.000 -0.301 0.000 0.975 239 Q CA 1.906 57.294 55.803 -0.691 0.000 0.836 239 Q CB -1.377 26.888 28.738 -0.787 0.000 0.896 239 Q HN 0.686 nan 8.270 nan 0.000 0.428 240 L N 0.539 121.609 121.223 -0.254 0.000 2.265 240 L HA -0.064 4.276 4.340 0.000 0.000 0.215 240 L C 2.287 179.097 176.870 -0.100 0.000 1.117 240 L CA 1.160 55.908 54.840 -0.154 0.000 0.782 240 L CB -0.299 41.674 42.059 -0.143 0.000 0.914 240 L HN 0.307 nan 8.230 nan 0.000 0.441 241 A N -1.212 121.565 122.820 -0.072 0.000 1.903 241 A HA -0.113 4.207 4.320 0.000 0.000 0.213 241 A C 2.183 179.755 177.584 -0.021 0.000 1.185 241 A CA 1.655 53.680 52.037 -0.019 0.000 0.628 241 A CB -0.746 18.274 19.000 0.034 0.000 0.830 241 A HN 0.402 nan 8.150 nan 0.000 0.446 242 T N 0.421 114.961 114.554 -0.022 0.000 2.788 242 T HA -0.135 4.215 4.350 0.000 0.000 0.268 242 T C 1.889 176.560 174.700 -0.049 0.000 1.044 242 T CA 1.819 63.908 62.100 -0.018 0.000 1.139 242 T CB -0.204 68.668 68.868 0.006 0.000 0.867 242 T HN 0.545 nan 8.240 nan 0.000 0.454 243 K N 0.187 120.548 120.400 -0.065 0.000 2.057 243 K HA 0.005 4.325 4.320 0.000 0.000 0.207 243 K C 1.100 177.663 176.600 -0.062 0.000 1.049 243 K CA 0.629 56.876 56.287 -0.067 0.000 0.931 243 K CB -0.154 32.300 32.500 -0.077 0.000 0.714 243 K HN 0.233 nan 8.250 nan 0.000 0.440 247 K N 1.741 122.096 120.400 -0.074 0.000 2.044 247 K HA -0.042 4.278 4.320 0.000 0.000 0.210 247 K C 2.018 178.588 176.600 -0.051 0.000 1.049 247 K CA 1.114 57.368 56.287 -0.055 0.000 0.927 247 K CB -0.142 32.330 32.500 -0.046 0.000 0.713 247 K HN 0.096 nan 8.250 nan 0.000 0.443 248 L N 0.866 122.056 121.223 -0.055 0.000 2.549 248 L HA -0.064 4.276 4.340 0.000 0.000 0.229 248 L C 1.966 178.809 176.870 -0.045 0.000 1.158 248 L CA 0.389 55.205 54.840 -0.039 0.000 0.842 248 L CB -0.113 41.929 42.059 -0.029 0.000 0.952 248 L HN 0.258 nan 8.230 nan 0.000 0.452 249 I N -1.609 118.908 120.570 -0.087 0.000 3.081 249 I HA -0.059 4.111 4.170 0.000 0.000 0.274 249 I C 2.358 178.447 176.117 -0.047 0.000 1.178 249 I CA -0.034 61.207 61.300 -0.098 0.000 1.460 249 I CB -0.152 37.686 38.000 -0.271 0.000 1.137 249 I HN 0.135 nan 8.210 nan 0.000 0.443 250 R N 1.617 122.087 120.500 -0.051 0.000 2.096 250 R HA -0.099 4.241 4.340 0.000 0.000 0.240 250 R C 0.417 176.710 176.300 -0.012 0.000 1.139 250 R CA 1.160 57.242 56.100 -0.029 0.000 0.952 250 R CB -1.068 29.213 30.300 -0.031 0.000 0.854 250 R HN 0.403 nan 8.270 nan 0.000 0.436 251 D N 0.000 120.393 120.400 -0.011 0.000 6.856 251 D HA 0.000 4.640 4.640 0.000 0.000 0.175 251 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 251 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683