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 2qin_1_B DATA FIRST_RESID 25 DATA SEQUENCE PLPQLRAYTV DASWLQPMAP LXQIADHTWQ IGTXXXXXXX XEDLTALLVQ DATA SEQUENCE TPXDGAVLLD GGMXPQMASH LLDNMKARGV TPRDLRLILL SHAHACHAGP DATA SEQUENCE VAELKRRTGA KVAANAESAV LLARGGSDDL HFGXXDGITY PPXANADRIV DATA SEQUENCE MDGEVITVGG IVFTAHFMXA GHTPGSTAWT WTDTRNGKPV RIAYADSLSA DATA SEQUENCE XPGYQLQGNP RYPHLIEDYR RSFATVRAXL PcDVLLTPHP GASNWDYAAG DATA SEQUENCE ARAGXXXXXX AKALTcKAYA DAAEQKFDGQ LAKETAG 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.303 177.300 0.005 0.000 1.155 25 P CA 0.000 63.102 63.100 0.004 0.000 0.800 25 P CB 0.000 31.702 31.700 0.004 0.000 0.726 26 L N 2.201 123.427 121.223 0.005 0.000 2.375 26 L HA 0.586 4.923 4.340 -0.004 0.000 0.271 26 L C -1.436 175.438 176.870 0.007 0.000 1.107 26 L CA -1.493 53.351 54.840 0.006 0.000 0.806 26 L CB 0.113 42.175 42.059 0.006 0.000 1.146 26 L HN 0.377 nan 8.230 nan 0.000 0.447 27 P HA 0.133 nan 4.420 nan 0.000 0.272 27 P C -1.026 176.279 177.300 0.009 0.000 1.230 27 P CA -0.604 62.502 63.100 0.009 0.000 0.788 27 P CB 0.621 32.327 31.700 0.010 0.000 0.949 28 Q N 0.367 120.172 119.800 0.009 0.000 2.443 28 Q HA 0.252 4.589 4.340 -0.004 0.000 0.232 28 Q C 0.365 176.372 176.000 0.012 0.000 1.026 28 Q CA -0.460 55.349 55.803 0.010 0.000 0.924 28 Q CB 0.452 29.196 28.738 0.009 0.000 1.256 28 Q HN 0.437 nan 8.270 nan 0.000 0.519 29 L N 1.484 122.715 121.223 0.013 0.000 2.461 29 L HA 0.086 4.423 4.340 -0.004 0.000 0.272 29 L C 0.358 177.240 176.870 0.020 0.000 1.197 29 L CA 0.163 55.013 54.840 0.017 0.000 0.836 29 L CB 0.162 42.232 42.059 0.018 0.000 1.105 29 L HN 0.326 nan 8.230 nan 0.000 0.477 30 R N 1.605 122.120 120.500 0.025 0.000 2.474 30 R HA 0.649 4.987 4.340 -0.004 0.000 0.295 30 R C -0.529 175.799 176.300 0.046 0.000 0.980 30 R CA -0.326 55.793 56.100 0.031 0.000 0.934 30 R CB 1.575 31.893 30.300 0.029 0.000 1.101 30 R HN 0.684 nan 8.270 nan 0.000 0.469 31 A N 1.740 124.592 122.820 0.055 0.000 2.325 31 A HA 0.306 4.623 4.320 -0.004 0.000 0.333 31 A C -1.299 176.366 177.584 0.135 0.000 1.155 31 A CA -0.522 51.565 52.037 0.083 0.000 0.814 31 A CB 0.540 19.574 19.000 0.056 0.000 1.206 31 A HN 0.716 nan 8.150 nan 0.000 0.482 32 Y N 2.614 122.914 120.300 -0.000 0.000 2.644 32 Y HA 0.265 4.812 4.550 -0.005 0.000 0.354 32 Y C 0.203 176.080 175.900 -0.038 0.000 1.166 32 Y CA -0.181 57.909 58.100 -0.017 0.000 1.591 32 Y CB -0.685 37.786 38.460 0.018 0.000 1.346 32 Y HN 0.536 nan 8.280 nan 0.000 0.497 33 T N 6.238 120.754 114.554 -0.064 0.000 2.780 33 T HA 0.526 4.874 4.350 -0.004 0.000 0.294 33 T C -0.161 174.299 174.700 -0.401 0.000 0.949 33 T CA -0.389 61.595 62.100 -0.193 0.000 1.074 33 T CB 0.579 69.381 68.868 -0.110 0.000 0.910 33 T HN 0.456 nan 8.240 nan 0.000 0.501 34 V N -0.089 119.534 119.914 -0.485 0.000 3.074 34 V HA 0.633 4.751 4.120 -0.004 0.000 0.314 34 V C -0.512 175.207 176.094 -0.626 0.000 1.117 34 V CA -1.409 60.430 62.300 -0.768 0.000 1.014 34 V CB 1.694 32.980 31.823 -0.896 0.000 1.057 34 V HN 0.569 nan 8.190 nan 0.000 0.438 35 D N 1.283 121.143 120.400 -0.900 0.000 2.472 35 D HA 0.290 4.927 4.640 -0.004 0.000 0.237 35 D C 1.284 177.425 176.300 -0.264 0.000 1.141 35 D CA 0.878 54.562 54.000 -0.526 0.000 0.875 35 D CB 1.598 42.094 40.800 -0.506 0.000 1.192 35 D HN 0.948 nan 8.370 nan 0.000 0.450 36 A N 2.405 125.156 122.820 -0.115 0.000 1.948 36 A HA -0.239 4.079 4.320 -0.004 0.000 0.220 36 A C 2.116 179.733 177.584 0.056 0.000 1.177 36 A CA 2.294 54.313 52.037 -0.030 0.000 0.636 36 A CB -0.631 18.357 19.000 -0.020 0.000 0.815 36 A HN 0.602 nan 8.150 nan 0.000 0.449 37 S N -1.778 113.994 115.700 0.120 0.000 2.419 37 S HA -0.193 4.275 4.470 -0.004 0.000 0.233 37 S C 1.550 176.333 174.600 0.306 0.000 1.016 37 S CA 1.182 59.502 58.200 0.200 0.000 0.974 37 S CB -0.723 62.610 63.200 0.222 0.000 0.786 37 S HN 0.669 nan 8.310 nan 0.000 0.492 38 W N 1.615 122.921 121.300 0.011 0.000 2.465 38 W HA 0.313 4.970 4.660 -0.005 0.000 0.268 38 W C 1.477 177.983 176.519 -0.022 0.000 1.242 38 W CA -0.103 57.246 57.345 0.007 0.000 1.248 38 W CB -0.646 28.802 29.460 -0.020 0.000 1.118 38 W HN 0.327 nan 8.180 nan 0.000 0.587 39 L N -0.096 121.235 121.223 0.181 0.000 2.857 39 L HA 0.210 4.548 4.340 -0.004 0.000 0.249 39 L C 0.601 177.473 176.870 0.003 0.000 1.172 39 L CA -0.147 54.730 54.840 0.063 0.000 0.980 39 L CB -0.216 41.858 42.059 0.026 0.000 1.299 39 L HN -0.336 nan 8.230 nan 0.000 0.535 40 Q N 2.407 122.224 119.800 0.028 0.000 2.361 40 Q HA 0.277 4.615 4.340 -0.004 0.000 0.250 40 Q C -2.405 173.556 176.000 -0.065 0.000 1.023 40 Q CA -1.913 53.888 55.803 -0.004 0.000 0.915 40 Q CB 0.927 29.693 28.738 0.047 0.000 1.238 40 Q HN -0.055 nan 8.270 nan 0.000 0.451 41 P HA 0.063 nan 4.420 nan 0.000 0.269 41 P C -0.921 176.325 177.300 -0.090 0.000 1.209 41 P CA 0.248 63.115 63.100 -0.387 0.000 0.776 41 P CB 0.535 31.955 31.700 -0.468 0.000 0.876 42 M N 0.440 120.070 119.600 0.049 0.000 2.572 42 M HA 0.824 5.301 4.480 -0.004 0.000 0.299 42 M C -0.804 175.610 176.300 0.191 0.000 1.205 42 M CA -1.334 54.042 55.300 0.126 0.000 0.876 42 M CB 2.328 34.997 32.600 0.115 0.000 1.728 42 M HN 0.172 nan 8.290 nan 0.000 0.458 43 A N 1.315 124.212 122.820 0.127 0.000 2.366 43 A HA 0.692 5.010 4.320 -0.004 0.000 0.249 43 A C -2.501 175.139 177.584 0.093 0.000 1.084 43 A CA -1.252 50.842 52.037 0.095 0.000 0.794 43 A CB -0.818 18.229 19.000 0.078 0.000 1.034 43 A HN 0.637 nan 8.150 nan 0.000 0.491 44 P HA 0.236 nan 4.420 nan 0.000 0.264 44 P C -0.575 176.940 177.300 0.359 0.000 1.193 44 P CA 0.188 63.382 63.100 0.157 0.000 0.763 44 P CB 0.394 32.080 31.700 -0.024 0.000 0.810 48 I N 0.826 121.157 120.570 -0.399 0.000 2.810 48 I HA 0.457 4.624 4.170 -0.004 0.000 0.262 48 I C 0.946 176.985 176.117 -0.129 0.000 1.131 48 I CA 1.244 62.454 61.300 -0.149 0.000 1.453 48 I CB -0.367 37.562 38.000 -0.119 0.000 1.161 48 I HN 0.619 nan 8.210 nan 0.000 0.444 49 A N 0.047 122.752 122.820 -0.191 0.000 2.534 49 A HA 0.421 4.738 4.320 -0.004 0.000 0.300 49 A C 0.208 177.715 177.584 -0.128 0.000 1.223 49 A CA -0.299 51.675 52.037 -0.105 0.000 0.666 49 A CB 0.182 19.179 19.000 -0.005 0.000 1.316 49 A HN 0.030 nan 8.150 nan 0.000 0.468 50 D N -0.378 120.008 120.400 -0.024 0.000 2.190 50 D HA -0.124 4.513 4.640 -0.004 0.000 0.200 50 D C 0.962 177.208 176.300 -0.089 0.000 0.992 50 D CA 2.336 56.298 54.000 -0.064 0.000 0.854 50 D CB -0.088 40.679 40.800 -0.055 0.000 0.936 50 D HN 0.644 nan 8.370 nan 0.000 0.462 51 H N -2.006 117.125 119.070 0.101 0.000 2.827 51 H HA 0.278 4.832 4.556 -0.005 0.000 0.269 51 H C -0.174 175.311 175.328 0.262 0.000 1.031 51 H CA 0.189 56.350 56.048 0.189 0.000 1.202 51 H CB 0.817 30.668 29.762 0.148 0.000 1.511 51 H HN -0.155 nan 8.280 nan 0.000 0.517 52 T N 0.716 115.417 114.554 0.244 0.000 2.792 52 T HA 0.301 4.648 4.350 -0.004 0.000 0.280 52 T C -1.153 173.527 174.700 -0.033 0.000 0.990 52 T CA -0.591 61.646 62.100 0.229 0.000 0.960 52 T CB 1.019 70.075 68.868 0.314 0.000 0.939 52 T HN 0.165 nan 8.240 nan 0.000 0.439 53 W N 1.825 123.122 121.300 -0.005 0.000 2.883 53 W HA 0.530 5.189 4.660 -0.002 0.000 0.335 53 W C -0.270 176.157 176.519 -0.154 0.000 1.083 53 W CA -0.986 56.316 57.345 -0.071 0.000 1.233 53 W CB 1.436 30.855 29.460 -0.068 0.000 1.412 53 W HN 0.420 nan 8.180 nan 0.000 0.490 54 Q N 3.979 123.758 119.800 -0.036 0.000 2.295 54 Q HA 0.369 4.706 4.340 -0.004 0.000 0.259 54 Q C -0.055 175.874 176.000 -0.117 0.000 0.976 54 Q CA 0.360 56.016 55.803 -0.245 0.000 0.923 54 Q CB 0.521 28.854 28.738 -0.675 0.000 1.185 54 Q HN 0.619 nan 8.270 nan 0.000 0.410 55 I N 0.982 121.487 120.570 -0.108 0.000 4.102 55 I HA 0.572 4.740 4.170 -0.004 0.000 0.325 55 I C 0.648 176.740 176.117 -0.042 0.000 1.471 55 I CA -0.508 60.745 61.300 -0.079 0.000 1.133 55 I CB 0.672 38.601 38.000 -0.118 0.000 1.184 55 I HN 0.532 nan 8.210 nan 0.000 0.451 56 G N 1.789 110.580 108.800 -0.015 0.000 3.086 56 G HA2 0.458 4.416 3.960 -0.004 0.000 0.159 56 G HA3 0.458 4.416 3.960 -0.004 0.000 0.159 56 G C 0.177 175.189 174.900 0.187 0.000 1.654 56 G CA 0.683 45.838 45.100 0.092 0.000 1.078 56 G HN 0.393 nan 8.290 nan 0.000 0.558 67 D N 0.651 121.148 120.400 0.163 0.000 2.535 67 D HA 0.322 4.959 4.640 -0.004 0.000 0.229 67 D C -0.647 175.570 176.300 -0.138 0.000 1.238 67 D CA 0.307 54.331 54.000 0.039 0.000 0.824 67 D CB 1.013 41.877 40.800 0.106 0.000 1.045 67 D HN 0.024 nan 8.370 nan 0.000 0.500 68 L N 0.496 121.708 121.223 -0.017 0.000 2.438 68 L HA 0.337 4.675 4.340 -0.004 0.000 0.270 68 L C -0.141 176.775 176.870 0.076 0.000 0.972 68 L CA -0.535 54.244 54.840 -0.101 0.000 0.831 68 L CB 2.474 44.425 42.059 -0.181 0.000 1.273 68 L HN -0.283 nan 8.230 nan 0.000 0.405 69 T N 2.385 117.007 114.554 0.113 0.000 2.851 69 T HA 0.552 4.899 4.350 -0.004 0.000 0.298 69 T C 0.031 174.747 174.700 0.028 0.000 0.977 69 T CA -0.274 61.902 62.100 0.127 0.000 1.126 69 T CB 1.115 70.106 68.868 0.206 0.000 0.916 69 T HN 0.640 nan 8.240 nan 0.000 0.529 70 A N 4.089 126.863 122.820 -0.076 0.000 2.530 70 A HA 0.599 4.916 4.320 -0.004 0.000 0.279 70 A C -0.707 176.778 177.584 -0.166 0.000 1.109 70 A CA -0.706 51.272 52.037 -0.098 0.000 0.763 70 A CB 0.622 19.589 19.000 -0.056 0.000 1.257 70 A HN 0.795 nan 8.150 nan 0.000 0.424 71 L N 2.662 123.747 121.223 -0.230 0.000 2.275 71 L HA 0.529 4.866 4.340 -0.004 0.000 0.288 71 L C -0.451 176.330 176.870 -0.150 0.000 1.046 71 L CA -0.793 53.926 54.840 -0.203 0.000 0.805 71 L CB 1.524 43.424 42.059 -0.266 0.000 1.193 71 L HN 0.688 nan 8.230 nan 0.000 0.426 72 L N 4.969 126.160 121.223 -0.053 0.000 2.282 72 L HA 0.549 4.886 4.340 -0.004 0.000 0.288 72 L C -0.667 176.239 176.870 0.059 0.000 1.033 72 L CA -0.144 54.674 54.840 -0.037 0.000 0.807 72 L CB 1.647 43.684 42.059 -0.037 0.000 1.209 72 L HN 0.267 nan 8.230 nan 0.000 0.423 73 V N 5.645 125.555 119.914 -0.006 0.000 2.378 73 V HA 0.434 4.551 4.120 -0.004 0.000 0.288 73 V C -0.517 175.626 176.094 0.082 0.000 1.016 73 V CA -0.575 61.772 62.300 0.079 0.000 0.840 73 V CB 1.419 33.235 31.823 -0.011 0.000 0.994 73 V HN 0.838 nan 8.190 nan 0.000 0.431 74 Q N 2.897 122.798 119.800 0.169 0.000 2.316 74 Q HA 0.808 5.145 4.340 -0.004 0.000 0.264 74 Q C -0.440 175.678 176.000 0.196 0.000 0.987 74 Q CA -0.658 55.216 55.803 0.118 0.000 0.852 74 Q CB 2.378 31.152 28.738 0.059 0.000 1.287 74 Q HN 0.700 nan 8.270 nan 0.000 0.448 75 T N -0.676 113.950 114.554 0.120 0.000 2.901 75 T HA 0.690 5.037 4.350 -0.004 0.000 0.293 75 T C -2.652 172.091 174.700 0.070 0.000 1.084 75 T CA -2.037 60.141 62.100 0.131 0.000 1.008 75 T CB 1.614 70.525 68.868 0.071 0.000 1.170 75 T HN 0.387 nan 8.240 nan 0.000 0.509 79 G N -0.051 108.747 108.800 -0.003 0.000 2.497 79 G HA2 0.503 4.460 3.960 -0.004 0.000 0.686 79 G HA3 0.503 4.460 3.960 -0.004 0.000 0.686 79 G C -0.780 174.107 174.900 -0.021 0.000 1.288 79 G CA -0.243 44.845 45.100 -0.020 0.000 0.899 79 G HN 0.689 nan 8.290 nan 0.000 0.608 80 A N -0.848 121.944 122.820 -0.047 0.000 2.320 80 A HA 0.945 5.262 4.320 -0.004 0.000 0.334 80 A C -0.056 177.459 177.584 -0.115 0.000 1.147 80 A CA -0.298 51.703 52.037 -0.061 0.000 0.820 80 A CB 1.892 20.849 19.000 -0.070 0.000 1.218 80 A HN 1.930 nan 8.150 nan 0.000 0.482 81 V N 1.501 121.322 119.914 -0.156 0.000 2.555 81 V HA 0.525 4.642 4.120 -0.004 0.000 0.302 81 V C -0.847 175.072 176.094 -0.293 0.000 1.038 81 V CA -0.522 61.599 62.300 -0.298 0.000 0.887 81 V CB 1.426 32.944 31.823 -0.508 0.000 0.991 81 V HN 0.802 nan 8.190 nan 0.000 0.434 82 L N 5.735 126.774 121.223 -0.306 0.000 2.325 82 L HA 0.681 5.018 4.340 -0.004 0.000 0.281 82 L C -1.058 175.621 176.870 -0.318 0.000 1.004 82 L CA -0.115 54.569 54.840 -0.260 0.000 0.823 82 L CB 1.379 43.329 42.059 -0.181 0.000 1.236 82 L HN 0.544 nan 8.230 nan 0.000 0.415 83 L N 5.575 126.607 121.223 -0.317 0.000 2.277 83 L HA 0.591 4.928 4.340 -0.004 0.000 0.284 83 L C -0.682 176.127 176.870 -0.101 0.000 1.028 83 L CA -0.300 54.380 54.840 -0.267 0.000 0.835 83 L CB 0.746 42.607 42.059 -0.330 0.000 1.215 83 L HN 0.622 nan 8.230 nan 0.000 0.425 84 D N 2.238 122.631 120.400 -0.012 0.000 10.788 84 D HA -0.129 4.509 4.640 -0.004 0.000 0.346 84 D C 0.663 176.954 176.300 -0.015 0.000 3.133 84 D CA 1.288 55.314 54.000 0.043 0.000 2.671 84 D CB 0.011 40.916 40.800 0.175 0.000 1.209 84 D HN 0.755 nan 8.370 nan 0.000 0.941 85 G N -0.131 108.664 108.800 -0.008 0.000 2.945 85 G HA2 0.572 4.529 3.960 -0.004 0.000 0.225 85 G HA3 0.572 4.529 3.960 -0.004 0.000 0.225 85 G C 0.882 175.773 174.900 -0.015 0.000 1.046 85 G CA 1.168 46.254 45.100 -0.023 0.000 0.842 85 G HN 1.284 nan 8.290 nan 0.000 0.543 86 G N 0.733 109.518 108.800 -0.025 0.000 2.498 86 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.245 86 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.245 86 G C 0.362 175.217 174.900 -0.075 0.000 1.204 86 G CA 0.091 45.150 45.100 -0.069 0.000 0.933 86 G HN 0.248 nan 8.290 nan 0.000 0.574 90 Q N 0.493 120.326 119.800 0.056 0.000 2.482 90 Q HA 0.129 4.467 4.340 -0.004 0.000 0.209 90 Q C 1.150 177.179 176.000 0.049 0.000 0.961 90 Q CA 0.781 56.612 55.803 0.046 0.000 0.945 90 Q CB -0.168 28.592 28.738 0.036 0.000 1.012 90 Q HN 0.470 nan 8.270 nan 0.000 0.515 91 M N 0.101 119.734 119.600 0.056 0.000 2.495 91 M HA 0.173 4.650 4.480 -0.004 0.000 0.237 91 M C 1.849 178.200 176.300 0.085 0.000 1.131 91 M CA 0.443 55.793 55.300 0.085 0.000 1.032 91 M CB 0.154 32.805 32.600 0.086 0.000 1.513 91 M HN 0.318 nan 8.290 nan 0.000 0.488 92 A N 0.174 123.024 122.820 0.050 0.000 1.865 92 A HA -0.165 4.153 4.320 -0.004 0.000 0.217 92 A C 2.265 179.861 177.584 0.019 0.000 1.191 92 A CA 2.308 54.361 52.037 0.026 0.000 0.623 92 A CB -0.766 18.246 19.000 0.021 0.000 0.826 92 A HN 0.413 nan 8.150 nan 0.000 0.444 93 S N -1.393 114.328 115.700 0.036 0.000 2.382 93 S HA -0.169 4.299 4.470 -0.004 0.000 0.228 93 S C 1.911 176.533 174.600 0.037 0.000 1.027 93 S CA 1.551 59.768 58.200 0.028 0.000 0.991 93 S CB -0.514 62.706 63.200 0.034 0.000 0.823 93 S HN 0.859 nan 8.310 nan 0.000 0.469 94 H N 1.684 120.745 119.070 -0.015 0.000 2.353 94 H HA 0.051 4.605 4.556 -0.004 0.000 0.300 94 H C 1.811 177.120 175.328 -0.031 0.000 1.090 94 H CA 1.540 57.577 56.048 -0.018 0.000 1.327 94 H CB -0.480 29.276 29.762 -0.009 0.000 1.383 94 H HN 0.273 nan 8.280 nan 0.000 0.508 95 L N -0.306 120.805 121.223 -0.187 0.000 2.046 95 L HA -0.179 4.159 4.340 -0.004 0.000 0.208 95 L C 2.602 179.349 176.870 -0.205 0.000 1.077 95 L CA 1.165 55.864 54.840 -0.234 0.000 0.747 95 L CB -0.451 41.545 42.059 -0.105 0.000 0.896 95 L HN 0.311 nan 8.230 nan 0.000 0.432 96 L N -0.593 120.551 121.223 -0.131 0.000 2.046 96 L HA -0.221 4.116 4.340 -0.004 0.000 0.208 96 L C 2.268 179.064 176.870 -0.123 0.000 1.077 96 L CA 1.023 55.798 54.840 -0.108 0.000 0.747 96 L CB -0.621 41.399 42.059 -0.066 0.000 0.896 96 L HN 0.276 nan 8.230 nan 0.000 0.432 97 D N -0.082 120.241 120.400 -0.128 0.000 2.117 97 D HA -0.172 4.465 4.640 -0.004 0.000 0.197 97 D C 1.960 178.160 176.300 -0.167 0.000 0.987 97 D CA 1.103 55.032 54.000 -0.118 0.000 0.829 97 D CB -0.311 40.446 40.800 -0.072 0.000 0.961 97 D HN 0.218 nan 8.370 nan 0.000 0.460 98 N N -0.006 118.537 118.700 -0.261 0.000 2.188 98 N HA -0.036 4.701 4.740 -0.004 0.000 0.184 98 N C 1.897 177.265 175.510 -0.237 0.000 1.018 98 N CA 0.532 53.424 53.050 -0.264 0.000 0.858 98 N CB -0.201 38.077 38.487 -0.348 0.000 0.989 98 N HN 0.252 nan 8.380 nan 0.000 0.426 99 M N 0.597 120.071 119.600 -0.211 0.000 2.086 99 M HA -0.159 4.318 4.480 -0.004 0.000 0.261 99 M C 2.126 178.321 176.300 -0.175 0.000 1.067 99 M CA 1.406 56.593 55.300 -0.189 0.000 1.116 99 M CB -0.199 32.311 32.600 -0.151 0.000 1.348 99 M HN 0.038 nan 8.290 nan 0.000 0.407 100 K N 0.626 120.939 120.400 -0.145 0.000 2.032 100 K HA -0.177 4.140 4.320 -0.004 0.000 0.209 100 K C 1.908 178.425 176.600 -0.138 0.000 1.048 100 K CA 1.674 57.888 56.287 -0.121 0.000 0.927 100 K CB -0.164 32.279 32.500 -0.095 0.000 0.712 100 K HN 0.303 nan 8.250 nan 0.000 0.441 101 A N 1.157 123.882 122.820 -0.157 0.000 2.024 101 A HA -0.119 4.198 4.320 -0.004 0.000 0.220 101 A C 1.791 179.229 177.584 -0.243 0.000 1.164 101 A CA 1.166 53.099 52.037 -0.172 0.000 0.643 101 A CB -0.287 18.613 19.000 -0.166 0.000 0.806 101 A HN 0.240 nan 8.150 nan 0.000 0.451 102 R N -1.329 118.990 120.500 -0.301 0.000 2.317 102 R HA 0.139 4.477 4.340 -0.004 0.000 0.208 102 R C 1.162 177.303 176.300 -0.265 0.000 0.914 102 R CA 0.713 56.571 56.100 -0.403 0.000 1.060 102 R CB -0.328 29.654 30.300 -0.529 0.000 1.015 102 R HN 0.786 nan 8.270 nan 0.000 0.498 103 G N 0.986 109.675 108.800 -0.185 0.000 2.147 103 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.244 103 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.244 103 G C -0.021 174.812 174.900 -0.112 0.000 1.005 103 G CA 0.151 45.175 45.100 -0.128 0.000 0.713 103 G HN 0.150 nan 8.290 nan 0.000 0.515 104 V N 2.253 122.090 119.914 -0.128 0.000 2.333 104 V HA 0.591 4.709 4.120 -0.004 0.000 0.274 104 V C 1.094 177.132 176.094 -0.093 0.000 1.028 104 V CA 0.036 62.273 62.300 -0.106 0.000 0.851 104 V CB 1.026 32.777 31.823 -0.121 0.000 1.000 104 V HN 0.698 nan 8.190 nan 0.000 0.456 105 T N 3.359 117.869 114.554 -0.073 0.000 2.828 105 T HA 0.290 4.638 4.350 -0.004 0.000 0.290 105 T C -1.579 173.084 174.700 -0.062 0.000 1.019 105 T CA -1.628 60.434 62.100 -0.063 0.000 1.031 105 T CB 1.349 70.186 68.868 -0.050 0.000 1.001 105 T HN 0.371 nan 8.240 nan 0.000 0.531 106 P HA -0.112 nan 4.420 nan 0.000 0.217 106 P C 1.597 178.869 177.300 -0.047 0.000 1.151 106 P CA 1.053 64.122 63.100 -0.051 0.000 0.849 106 P CB 0.036 31.710 31.700 -0.042 0.000 0.787 107 R N -0.324 120.150 120.500 -0.042 0.000 2.115 107 R HA -0.117 4.221 4.340 -0.004 0.000 0.230 107 R C 1.523 177.798 176.300 -0.042 0.000 1.111 107 R CA 1.440 57.517 56.100 -0.038 0.000 0.976 107 R CB -0.518 29.763 30.300 -0.032 0.000 0.870 107 R HN 0.065 nan 8.270 nan 0.000 0.445 108 D N 0.512 120.884 120.400 -0.047 0.000 2.219 108 D HA -0.122 4.516 4.640 -0.004 0.000 0.205 108 D C 0.210 176.475 176.300 -0.058 0.000 0.970 108 D CA 0.566 54.537 54.000 -0.049 0.000 0.851 108 D CB -0.089 40.679 40.800 -0.053 0.000 0.943 108 D HN 0.105 nan 8.370 nan 0.000 0.488 109 L N 1.480 122.664 121.223 -0.066 0.000 2.485 109 L HA 0.087 4.424 4.340 -0.004 0.000 0.279 109 L C 1.196 178.019 176.870 -0.078 0.000 1.124 109 L CA 0.347 55.139 54.840 -0.081 0.000 0.888 109 L CB 0.305 42.313 42.059 -0.086 0.000 1.217 109 L HN -0.226 nan 8.230 nan 0.000 0.464 110 R N 3.413 123.860 120.500 -0.088 0.000 2.195 110 R HA 0.312 4.649 4.340 -0.004 0.000 0.197 110 R C -0.725 175.510 176.300 -0.107 0.000 0.990 110 R CA -0.018 56.032 56.100 -0.083 0.000 1.048 110 R CB 0.420 30.677 30.300 -0.072 0.000 0.997 110 R HN 0.485 nan 8.270 nan 0.000 0.502 111 L N 0.583 121.714 121.223 -0.152 0.000 2.455 111 L HA 0.489 4.827 4.340 -0.004 0.000 0.264 111 L C -1.612 175.109 176.870 -0.249 0.000 0.968 111 L CA -0.518 54.199 54.840 -0.204 0.000 0.827 111 L CB 2.111 44.009 42.059 -0.269 0.000 1.317 111 L HN -0.111 nan 8.230 nan 0.000 0.407 112 I N 5.567 126.002 120.570 -0.225 0.000 2.406 112 I HA 0.461 4.628 4.170 -0.004 0.000 0.290 112 I C -0.805 175.146 176.117 -0.276 0.000 0.999 112 I CA -0.470 60.693 61.300 -0.229 0.000 1.124 112 I CB 1.603 39.523 38.000 -0.133 0.000 1.289 112 I HN 0.466 nan 8.210 nan 0.000 0.441 113 L N 6.725 127.714 121.223 -0.390 0.000 2.330 113 L HA 0.669 5.006 4.340 -0.004 0.000 0.271 113 L C -0.774 175.998 176.870 -0.163 0.000 1.013 113 L CA -0.851 53.725 54.840 -0.439 0.000 0.816 113 L CB 1.971 43.364 42.059 -1.110 0.000 1.287 113 L HN 0.403 nan 8.230 nan 0.000 0.435 114 L N 0.158 121.432 121.223 0.084 0.000 2.401 114 L HA 0.373 4.711 4.340 -0.004 0.000 0.266 114 L C 0.833 177.895 176.870 0.320 0.000 0.991 114 L CA -0.338 54.601 54.840 0.165 0.000 0.818 114 L CB 2.331 44.455 42.059 0.108 0.000 1.321 114 L HN 0.807 nan 8.230 nan 0.000 0.413 115 S N 0.162 115.977 115.700 0.192 0.000 2.335 115 S HA 0.008 4.476 4.470 -0.004 0.000 0.217 115 S C 0.440 175.114 174.600 0.123 0.000 1.032 115 S CA 0.602 58.862 58.200 0.099 0.000 0.985 115 S CB -0.222 62.877 63.200 -0.168 0.000 0.896 115 S HN 0.811 nan 8.310 nan 0.000 0.445 116 H N -1.511 117.554 119.070 -0.008 0.000 3.037 116 H HA 0.651 5.204 4.556 -0.004 0.000 0.355 116 H C -1.102 174.270 175.328 0.073 0.000 1.263 116 H CA -0.520 55.530 56.048 0.004 0.000 1.129 116 H CB 1.203 30.952 29.762 -0.023 0.000 1.861 116 H HN 0.237 nan 8.280 nan 0.000 0.546 117 A N 2.175 125.075 122.820 0.134 0.000 3.105 117 A HA 0.168 4.486 4.320 -0.004 0.000 0.272 117 A C -0.229 177.559 177.584 0.340 0.000 1.466 117 A CA -0.310 51.836 52.037 0.182 0.000 1.101 117 A CB -1.422 17.720 19.000 0.237 0.000 1.065 117 A HN 0.684 nan 8.150 nan 0.000 0.643 118 H N -1.286 117.942 119.070 0.263 0.000 2.488 118 H HA 0.403 4.956 4.556 -0.005 0.000 0.347 118 H C 1.593 176.881 175.328 -0.068 0.000 1.174 118 H CA -0.342 55.898 56.048 0.319 0.000 1.307 118 H CB 1.533 31.671 29.762 0.626 0.000 1.517 118 H HN 0.381 nan 8.280 nan 0.000 0.554 119 A N 1.076 123.946 122.820 0.083 0.000 1.978 119 A HA -0.208 4.110 4.320 -0.004 0.000 0.220 119 A C 2.056 179.616 177.584 -0.040 0.000 1.170 119 A CA 1.727 53.684 52.037 -0.133 0.000 0.636 119 A CB -1.044 18.059 19.000 0.173 0.000 0.810 119 A HN 0.858 nan 8.150 nan 0.000 0.448 120 C N -2.307 117.028 119.300 0.058 0.000 2.576 120 C HA 0.280 4.737 4.460 -0.004 0.000 0.267 120 C C 1.664 176.207 174.990 -0.745 0.000 1.364 120 C CA 0.288 59.197 59.018 -0.182 0.000 1.723 120 C CB -1.711 26.018 27.740 -0.018 0.000 1.778 120 C HN 0.664 nan 8.230 nan 0.000 0.572 121 H N -0.158 118.856 119.070 -0.093 0.000 2.916 121 H HA 0.299 4.852 4.556 -0.005 0.000 0.229 121 H C 2.080 177.305 175.328 -0.171 0.000 0.917 121 H CA 0.963 56.912 56.048 -0.164 0.000 1.048 121 H CB -0.209 29.387 29.762 -0.277 0.000 1.417 121 H HN 0.457 nan 8.280 nan 0.000 0.445 122 A N 1.383 124.095 122.820 -0.180 0.000 2.348 122 A HA 0.317 4.635 4.320 -0.004 0.000 0.224 122 A C 2.290 179.665 177.584 -0.348 0.000 1.227 122 A CA 0.694 52.593 52.037 -0.230 0.000 0.885 122 A CB -0.524 18.359 19.000 -0.195 0.000 0.933 122 A HN 0.342 nan 8.150 nan 0.000 0.506 123 G N 1.979 110.563 108.800 -0.360 0.000 2.574 123 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.220 123 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.220 123 G C -0.176 174.718 174.900 -0.009 0.000 1.173 123 G CA 1.598 46.574 45.100 -0.207 0.000 0.772 123 G HN 0.541 nan 8.290 nan 0.000 0.585 124 P HA 0.226 nan 4.420 nan 0.000 0.262 124 P C 1.583 178.901 177.300 0.031 0.000 1.304 124 P CA -0.111 63.005 63.100 0.028 0.000 0.859 124 P CB 0.587 32.295 31.700 0.015 0.000 1.310 125 V N 1.237 121.172 119.914 0.035 0.000 2.287 125 V HA -0.274 3.843 4.120 -0.004 0.000 0.248 125 V C 2.783 178.906 176.094 0.048 0.000 1.053 125 V CA 2.500 64.821 62.300 0.036 0.000 1.027 125 V CB -1.544 30.310 31.823 0.052 0.000 0.646 125 V HN 0.153 nan 8.190 nan 0.000 0.447 126 A N -0.470 122.400 122.820 0.082 0.000 1.883 126 A HA -0.307 4.010 4.320 -0.004 0.000 0.217 126 A C 2.299 179.907 177.584 0.040 0.000 1.186 126 A CA 2.204 54.280 52.037 0.065 0.000 0.624 126 A CB -0.560 18.490 19.000 0.082 0.000 0.822 126 A HN 0.645 nan 8.150 nan 0.000 0.444 127 E N -0.234 119.990 120.200 0.041 0.000 2.072 127 E HA -0.148 4.199 4.350 -0.004 0.000 0.191 127 E C 1.954 178.560 176.600 0.010 0.000 0.985 127 E CA 1.041 57.456 56.400 0.026 0.000 0.801 127 E CB -0.225 29.493 29.700 0.030 0.000 0.750 127 E HN 0.619 nan 8.360 nan 0.000 0.452 128 L N 0.664 121.890 121.223 0.004 0.000 2.079 128 L HA -0.211 4.126 4.340 -0.004 0.000 0.210 128 L C 2.596 179.455 176.870 -0.017 0.000 1.081 128 L CA 1.367 56.199 54.840 -0.014 0.000 0.752 128 L CB -0.336 41.708 42.059 -0.026 0.000 0.896 128 L HN 0.082 nan 8.230 nan 0.000 0.433 129 K N -0.246 120.149 120.400 -0.008 0.000 2.097 129 K HA -0.136 4.182 4.320 -0.004 0.000 0.206 129 K C 2.231 178.826 176.600 -0.008 0.000 1.049 129 K CA 1.088 57.369 56.287 -0.010 0.000 0.933 129 K CB -0.084 32.416 32.500 -0.001 0.000 0.717 129 K HN 0.310 nan 8.250 nan 0.000 0.442 130 R N 0.353 120.851 120.500 -0.002 0.000 2.115 130 R HA -0.028 4.310 4.340 -0.004 0.000 0.226 130 R C 1.882 178.177 176.300 -0.008 0.000 1.100 130 R CA 0.976 57.075 56.100 -0.002 0.000 0.980 130 R CB 0.019 30.322 30.300 0.004 0.000 0.875 130 R HN 0.122 nan 8.270 nan 0.000 0.445 131 R N 0.027 120.520 120.500 -0.011 0.000 2.362 131 R HA 0.064 4.402 4.340 -0.004 0.000 0.227 131 R C 0.495 176.780 176.300 -0.024 0.000 0.905 131 R CA 0.515 56.605 56.100 -0.016 0.000 1.067 131 R CB 0.889 31.180 30.300 -0.015 0.000 1.078 131 R HN 0.187 nan 8.270 nan 0.000 0.516 132 T N -5.248 109.289 114.554 -0.027 0.000 2.716 132 T HA 0.381 4.728 4.350 -0.004 0.000 0.286 132 T C 0.844 175.524 174.700 -0.034 0.000 1.052 132 T CA -0.614 61.465 62.100 -0.036 0.000 1.024 132 T CB 1.797 70.637 68.868 -0.047 0.000 1.349 132 T HN -0.030 nan 8.240 nan 0.000 0.525 133 G N -0.239 108.538 108.800 -0.039 0.000 3.181 133 G HA2 0.479 4.437 3.960 -0.004 0.000 0.219 133 G HA3 0.479 4.437 3.960 -0.004 0.000 0.219 133 G C 0.591 175.465 174.900 -0.043 0.000 1.182 133 G CA 0.013 45.091 45.100 -0.036 0.000 0.791 133 G HN 1.145 nan 8.290 nan 0.000 0.537 134 A N 0.564 123.354 122.820 -0.050 0.000 2.477 134 A HA 0.580 4.897 4.320 -0.004 0.000 0.246 134 A C 0.305 177.856 177.584 -0.054 0.000 1.078 134 A CA 0.105 52.104 52.037 -0.063 0.000 0.770 134 A CB 0.481 19.437 19.000 -0.073 0.000 1.011 134 A HN 0.314 nan 8.150 nan 0.000 0.494 135 K N 1.279 121.641 120.400 -0.064 0.000 2.259 135 K HA 0.574 4.892 4.320 -0.004 0.000 0.249 135 K C -1.281 175.279 176.600 -0.067 0.000 0.942 135 K CA -0.752 55.505 56.287 -0.051 0.000 0.816 135 K CB 2.367 34.842 32.500 -0.042 0.000 1.155 135 K HN 0.404 nan 8.250 nan 0.000 0.428 136 V N 1.963 121.851 119.914 -0.044 0.000 2.407 136 V HA 0.450 4.567 4.120 -0.004 0.000 0.278 136 V C -0.363 175.716 176.094 -0.026 0.000 1.037 136 V CA -0.647 61.627 62.300 -0.043 0.000 0.900 136 V CB 1.247 33.064 31.823 -0.010 0.000 0.983 136 V HN 0.885 nan 8.190 nan 0.000 0.459 137 A N 4.395 127.191 122.820 -0.040 0.000 2.303 137 A HA 0.970 5.288 4.320 -0.004 0.000 0.320 137 A C -0.125 177.524 177.584 0.107 0.000 1.192 137 A CA -0.068 51.983 52.037 0.024 0.000 0.821 137 A CB 1.261 20.262 19.000 0.000 0.000 1.188 137 A HN 1.441 nan 8.150 nan 0.000 0.492 138 A N 2.657 125.563 122.820 0.144 0.000 2.612 138 A HA 0.691 5.008 4.320 -0.004 0.000 0.293 138 A C -0.488 177.172 177.584 0.126 0.000 1.075 138 A CA -0.725 51.413 52.037 0.168 0.000 0.680 138 A CB 0.807 19.869 19.000 0.104 0.000 1.279 138 A HN 1.286 nan 8.150 nan 0.000 0.411 139 N N 0.702 119.435 118.700 0.055 0.000 2.354 139 N HA 0.433 5.171 4.740 -0.004 0.000 0.246 139 N C 1.127 176.620 175.510 -0.028 0.000 1.285 139 N CA 0.222 53.265 53.050 -0.012 0.000 0.925 139 N CB 0.550 38.814 38.487 -0.370 0.000 1.174 139 N HN 0.944 nan 8.380 nan 0.000 0.478 140 A N 0.151 122.968 122.820 -0.005 0.000 1.908 140 A HA -0.209 4.109 4.320 -0.004 0.000 0.218 140 A C 1.896 179.455 177.584 -0.042 0.000 1.181 140 A CA 1.375 53.408 52.037 -0.006 0.000 0.627 140 A CB -0.719 18.288 19.000 0.013 0.000 0.818 140 A HN 0.768 nan 8.150 nan 0.000 0.445 141 E N 0.074 120.218 120.200 -0.094 0.000 2.051 141 E HA -0.122 4.225 4.350 -0.004 0.000 0.192 141 E C 2.395 178.954 176.600 -0.069 0.000 0.991 141 E CA 1.471 57.808 56.400 -0.105 0.000 0.799 141 E CB -0.512 29.090 29.700 -0.163 0.000 0.748 141 E HN 0.566 nan 8.360 nan 0.000 0.449 142 S N 0.826 116.483 115.700 -0.072 0.000 2.382 142 S HA -0.115 4.353 4.470 -0.004 0.000 0.228 142 S C 2.060 176.679 174.600 0.031 0.000 1.027 142 S CA 0.980 59.177 58.200 -0.005 0.000 0.991 142 S CB -0.142 63.062 63.200 0.006 0.000 0.823 142 S HN 0.393 nan 8.310 nan 0.000 0.469 143 A N 1.495 124.325 122.820 0.017 0.000 1.902 143 A HA -0.088 4.230 4.320 -0.004 0.000 0.217 143 A C 2.451 180.049 177.584 0.022 0.000 1.181 143 A CA 1.838 53.892 52.037 0.029 0.000 0.623 143 A CB -1.073 17.942 19.000 0.024 0.000 0.818 143 A HN 0.545 nan 8.150 nan 0.000 0.443 144 V N -2.314 117.603 119.914 0.004 0.000 2.427 144 V HA -0.145 3.973 4.120 -0.004 0.000 0.248 144 V C 2.268 178.364 176.094 0.003 0.000 1.051 144 V CA 1.930 64.227 62.300 -0.004 0.000 1.048 144 V CB -0.943 30.867 31.823 -0.021 0.000 0.666 144 V HN 0.323 nan 8.190 nan 0.000 0.456 145 L N -0.222 121.014 121.223 0.021 0.000 2.056 145 L HA 0.049 4.386 4.340 -0.004 0.000 0.207 145 L C 2.282 179.199 176.870 0.077 0.000 1.078 145 L CA 2.085 56.956 54.840 0.052 0.000 0.749 145 L CB -0.770 41.342 42.059 0.088 0.000 0.901 145 L HN 0.394 nan 8.230 nan 0.000 0.433 146 L N -0.114 121.178 121.223 0.114 0.000 2.046 146 L HA -0.101 4.237 4.340 -0.004 0.000 0.208 146 L C 2.454 179.349 176.870 0.040 0.000 1.077 146 L CA 2.038 56.970 54.840 0.153 0.000 0.747 146 L CB -0.933 41.220 42.059 0.156 0.000 0.896 146 L HN 0.277 nan 8.230 nan 0.000 0.432 147 A N 0.053 122.884 122.820 0.018 0.000 2.067 147 A HA -0.168 4.150 4.320 -0.004 0.000 0.219 147 A C 2.134 179.692 177.584 -0.044 0.000 1.158 147 A CA 1.436 53.468 52.037 -0.008 0.000 0.661 147 A CB -0.621 18.378 19.000 -0.002 0.000 0.801 147 A HN 0.662 nan 8.150 nan 0.000 0.452 148 R N -1.258 119.205 120.500 -0.062 0.000 2.427 148 R HA 0.363 4.701 4.340 -0.004 0.000 0.262 148 R C 0.891 177.082 176.300 -0.183 0.000 0.943 148 R CA 0.486 56.532 56.100 -0.090 0.000 1.081 148 R CB -0.715 29.550 30.300 -0.058 0.000 1.166 148 R HN 0.582 nan 8.270 nan 0.000 0.534 149 G N 0.824 109.434 108.800 -0.316 0.000 2.305 149 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.287 149 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.287 149 G C 0.892 175.255 174.900 -0.895 0.000 1.036 149 G CA 0.418 45.048 45.100 -0.783 0.000 0.887 149 G HN 0.984 nan 8.290 nan 0.000 0.505 150 G N -1.803 106.759 108.800 -0.397 0.000 2.189 150 G HA2 0.011 3.968 3.960 -0.004 0.000 0.267 150 G HA3 0.011 3.968 3.960 -0.004 0.000 0.267 150 G C 1.002 175.924 174.900 0.038 0.000 0.975 150 G CA 1.472 46.593 45.100 0.035 0.000 0.644 150 G HN 2.443 nan 8.290 nan 0.000 0.537 151 S N -0.411 115.257 115.700 -0.052 0.000 2.600 151 S HA 0.437 4.905 4.470 -0.004 0.000 0.265 151 S C 0.544 175.144 174.600 -0.001 0.000 1.325 151 S CA 0.889 59.078 58.200 -0.019 0.000 1.002 151 S CB 1.376 64.549 63.200 -0.046 0.000 0.921 151 S HN 1.431 nan 8.310 nan 0.000 0.554 152 D N -0.115 120.285 120.400 -0.000 0.000 2.686 152 D HA -0.211 4.426 4.640 -0.004 0.000 0.235 152 D C -0.545 175.743 176.300 -0.020 0.000 1.160 152 D CA 1.178 55.169 54.000 -0.015 0.000 0.645 152 D CB -1.764 39.018 40.800 -0.031 0.000 1.039 152 D HN 0.814 nan 8.370 nan 0.000 0.423 153 D N -0.761 119.651 120.400 0.019 0.000 2.414 153 D HA 0.087 4.724 4.640 -0.004 0.000 0.242 153 D C 1.908 178.127 176.300 -0.134 0.000 1.129 153 D CA -0.304 53.705 54.000 0.014 0.000 0.885 153 D CB 0.540 41.429 40.800 0.150 0.000 1.198 153 D HN 0.217 nan 8.370 nan 0.000 0.437 154 L N 2.627 123.686 121.223 -0.274 0.000 2.127 154 L HA -0.189 4.149 4.340 -0.004 0.000 0.211 154 L C 1.446 177.879 176.870 -0.729 0.000 1.089 154 L CA 1.034 55.562 54.840 -0.520 0.000 0.757 154 L CB -0.502 41.149 42.059 -0.680 0.000 0.899 154 L HN 0.647 nan 8.230 nan 0.000 0.434 155 H N -2.790 116.024 119.070 -0.428 0.000 2.800 155 H HA 0.130 4.684 4.556 -0.004 0.000 0.257 155 H C 1.546 176.694 175.328 -0.301 0.000 0.967 155 H CA 0.343 56.070 56.048 -0.536 0.000 1.192 155 H CB 0.410 29.502 29.762 -1.117 0.000 1.441 155 H HN 0.204 nan 8.280 nan 0.000 0.461 156 F N 1.323 121.307 119.950 0.056 0.000 2.749 156 F HA 0.353 4.877 4.527 -0.005 0.000 0.300 156 F C 1.672 177.474 175.800 0.004 0.000 1.103 156 F CA 0.336 58.357 58.000 0.035 0.000 1.342 156 F CB -0.144 38.858 39.000 0.002 0.000 1.098 156 F HN 0.160 nan 8.300 nan 0.000 0.586 161 G N 1.134 109.962 108.800 0.047 0.000 2.422 161 G HA2 0.023 3.980 3.960 -0.004 0.000 0.218 161 G HA3 0.023 3.980 3.960 -0.004 0.000 0.218 161 G C 0.962 175.811 174.900 -0.086 0.000 1.140 161 G CA 0.514 45.612 45.100 -0.003 0.000 0.775 161 G HN 0.416 nan 8.290 nan 0.000 0.545 162 I N 0.016 120.519 120.570 -0.111 0.000 2.623 162 I HA 0.510 4.677 4.170 -0.004 0.000 0.275 162 I C -0.379 175.735 176.117 -0.005 0.000 1.108 162 I CA -0.906 60.261 61.300 -0.222 0.000 1.120 162 I CB 1.525 39.133 38.000 -0.652 0.000 1.249 162 I HN -0.057 nan 8.210 nan 0.000 0.500 163 T N 1.728 116.310 114.554 0.046 0.000 2.952 163 T HA 0.809 5.156 4.350 -0.004 0.000 0.286 163 T C -0.550 174.260 174.700 0.183 0.000 1.024 163 T CA -0.561 61.576 62.100 0.061 0.000 1.029 163 T CB 1.884 70.743 68.868 -0.014 0.000 1.094 163 T HN 0.692 nan 8.240 nan 0.000 0.515 164 Y N -2.592 117.743 120.300 0.058 0.000 2.670 164 Y HA 0.720 5.267 4.550 -0.006 0.000 0.334 164 Y C -3.351 172.582 175.900 0.056 0.000 1.185 164 Y CA -3.139 55.002 58.100 0.068 0.000 1.053 164 Y CB -0.212 38.302 38.460 0.090 0.000 1.298 164 Y HN 0.441 nan 8.280 nan 0.000 0.459 165 P HA 0.155 nan 4.420 nan 0.000 0.267 165 P C -2.430 174.892 177.300 0.038 0.000 1.209 165 P CA -0.456 62.691 63.100 0.079 0.000 0.763 165 P CB 0.354 32.127 31.700 0.121 0.000 0.816 169 N N 0.840 119.557 118.700 0.029 0.000 2.456 169 N HA 0.589 5.327 4.740 -0.004 0.000 0.288 169 N C 0.147 175.672 175.510 0.025 0.000 1.059 169 N CA 0.273 53.337 53.050 0.023 0.000 0.946 169 N CB 1.917 40.412 38.487 0.014 0.000 1.150 169 N HN 1.015 nan 8.380 nan 0.000 0.479 170 A N 0.917 123.753 122.820 0.027 0.000 2.407 170 A HA 0.162 4.479 4.320 -0.004 0.000 0.248 170 A C 0.609 178.204 177.584 0.018 0.000 1.082 170 A CA -0.163 51.890 52.037 0.026 0.000 0.785 170 A CB 0.353 19.374 19.000 0.036 0.000 1.020 170 A HN 0.658 nan 8.150 nan 0.000 0.489 171 D N -0.062 120.345 120.400 0.012 0.000 2.355 171 D HA 0.084 4.721 4.640 -0.004 0.000 0.206 171 D C 0.561 176.869 176.300 0.013 0.000 1.010 171 D CA 0.653 54.657 54.000 0.007 0.000 0.875 171 D CB 0.472 41.270 40.800 -0.005 0.000 0.966 171 D HN 0.595 nan 8.370 nan 0.000 0.512 172 R N 0.985 121.499 120.500 0.023 0.000 2.548 172 R HA 0.278 4.615 4.340 -0.004 0.000 0.280 172 R C -1.640 174.695 176.300 0.059 0.000 1.061 172 R CA -0.535 55.587 56.100 0.036 0.000 0.915 172 R CB 1.612 31.931 30.300 0.032 0.000 1.210 172 R HN -0.246 nan 8.270 nan 0.000 0.442 173 I N 5.918 126.526 120.570 0.064 0.000 2.331 173 I HA 0.228 4.395 4.170 -0.004 0.000 0.292 173 I C 0.471 176.657 176.117 0.115 0.000 0.998 173 I CA -0.605 60.746 61.300 0.085 0.000 1.267 173 I CB 1.269 39.309 38.000 0.067 0.000 1.386 173 I HN 0.461 nan 8.210 nan 0.000 0.476 174 V N 5.315 125.330 119.914 0.169 0.000 2.630 174 V HA 0.637 4.755 4.120 -0.004 0.000 0.305 174 V C 0.040 176.285 176.094 0.251 0.000 1.046 174 V CA -0.844 61.578 62.300 0.204 0.000 0.934 174 V CB 2.161 34.159 31.823 0.292 0.000 1.003 174 V HN 0.558 nan 8.190 nan 0.000 0.451 175 M N 2.029 121.705 119.600 0.127 0.000 2.471 175 M HA 0.458 4.935 4.480 -0.004 0.000 0.309 175 M C -0.239 175.834 176.300 -0.379 0.000 1.186 175 M CA -0.441 54.854 55.300 -0.009 0.000 1.008 175 M CB 1.056 33.619 32.600 -0.062 0.000 1.551 175 M HN 0.942 nan 8.290 nan 0.000 0.477 176 D N 0.465 120.243 120.400 -1.036 0.000 2.458 176 D HA 0.303 4.940 4.640 -0.004 0.000 0.243 176 D C 1.146 177.094 176.300 -0.587 0.000 1.146 176 D CA 1.818 55.010 54.000 -1.346 0.000 0.877 176 D CB 0.510 40.497 40.800 -1.356 0.000 1.176 176 D HN 0.808 nan 8.370 nan 0.000 0.461 177 G N 3.145 111.649 108.800 -0.493 0.000 2.179 177 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.260 177 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.260 177 G C 0.435 175.212 174.900 -0.205 0.000 0.977 177 G CA 0.498 45.394 45.100 -0.340 0.000 0.641 177 G HN 0.651 nan 8.290 nan 0.000 0.533 178 E N 0.364 120.468 120.200 -0.160 0.000 2.392 178 E HA 0.446 4.793 4.350 -0.004 0.000 0.264 178 E C 0.811 177.449 176.600 0.064 0.000 1.024 178 E CA -0.021 56.362 56.400 -0.028 0.000 0.903 178 E CB 0.926 30.638 29.700 0.020 0.000 0.963 178 E HN 0.863 nan 8.360 nan 0.000 0.432 179 V N 2.389 122.361 119.914 0.096 0.000 2.547 179 V HA 0.611 4.729 4.120 -0.004 0.000 0.299 179 V C -0.273 175.935 176.094 0.190 0.000 1.040 179 V CA -0.729 61.671 62.300 0.166 0.000 0.913 179 V CB 1.291 33.181 31.823 0.112 0.000 0.992 179 V HN 0.571 nan 8.190 nan 0.000 0.449 180 I N 3.152 123.880 120.570 0.262 0.000 2.436 180 I HA 0.471 4.638 4.170 -0.004 0.000 0.289 180 I C -0.104 176.149 176.117 0.226 0.000 1.010 180 I CA -0.242 61.179 61.300 0.203 0.000 1.098 180 I CB 2.312 40.401 38.000 0.148 0.000 1.266 180 I HN 0.704 nan 8.210 nan 0.000 0.434 181 T N 5.740 120.374 114.554 0.133 0.000 2.771 181 T HA 0.521 4.869 4.350 -0.004 0.000 0.281 181 T C -0.316 174.434 174.700 0.083 0.000 0.982 181 T CA -0.475 61.682 62.100 0.095 0.000 0.978 181 T CB 1.542 70.439 68.868 0.048 0.000 0.930 181 T HN 0.198 nan 8.240 nan 0.000 0.447 182 V N 3.352 123.321 119.914 0.091 0.000 2.443 182 V HA 0.691 4.808 4.120 -0.004 0.000 0.293 182 V C 1.036 177.140 176.094 0.017 0.000 1.021 182 V CA -0.131 62.208 62.300 0.063 0.000 0.848 182 V CB 0.653 32.539 31.823 0.105 0.000 0.998 182 V HN 1.200 nan 8.190 nan 0.000 0.424 183 G N 4.949 113.755 108.800 0.009 0.000 2.622 183 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.307 183 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.307 183 G C 1.004 175.891 174.900 -0.022 0.000 1.226 183 G CA 0.604 45.704 45.100 0.000 0.000 0.997 183 G HN 1.555 nan 8.290 nan 0.000 0.551 184 G N -0.375 108.396 108.800 -0.048 0.000 3.042 184 G HA2 0.457 4.415 3.960 -0.004 0.000 0.212 184 G HA3 0.457 4.415 3.960 -0.004 0.000 0.212 184 G C 0.516 175.331 174.900 -0.141 0.000 1.166 184 G CA 0.526 45.583 45.100 -0.070 0.000 0.767 184 G HN 0.582 nan 8.290 nan 0.000 0.546 185 I N 1.651 122.102 120.570 -0.199 0.000 2.359 185 I HA 0.346 4.514 4.170 -0.004 0.000 0.294 185 I C -0.531 175.388 176.117 -0.330 0.000 0.987 185 I CA -1.047 60.052 61.300 -0.335 0.000 1.225 185 I CB 1.452 39.149 38.000 -0.506 0.000 1.366 185 I HN -0.306 nan 8.210 nan 0.000 0.466 186 V N 7.135 126.863 119.914 -0.309 0.000 2.378 186 V HA 0.401 4.519 4.120 -0.004 0.000 0.288 186 V C -0.413 175.590 176.094 -0.153 0.000 1.016 186 V CA -0.547 61.667 62.300 -0.143 0.000 0.840 186 V CB 1.348 33.161 31.823 -0.017 0.000 0.994 186 V HN 0.360 nan 8.190 nan 0.000 0.431 187 F N 2.186 122.229 119.950 0.155 0.000 2.408 187 F HA 0.602 5.127 4.527 -0.004 0.000 0.344 187 F C 0.812 176.853 175.800 0.402 0.000 1.112 187 F CA -0.309 57.872 58.000 0.303 0.000 1.096 187 F CB 1.855 40.920 39.000 0.109 0.000 1.129 187 F HN 0.321 nan 8.300 nan 0.000 0.486 188 T N 2.545 117.479 114.554 0.634 0.000 2.807 188 T HA 0.653 5.001 4.350 -0.004 0.000 0.279 188 T C -0.371 174.418 174.700 0.148 0.000 0.993 188 T CA -0.677 61.615 62.100 0.320 0.000 0.970 188 T CB 1.468 70.416 68.868 0.133 0.000 0.950 188 T HN 0.693 nan 8.240 nan 0.000 0.441 189 A N 3.276 125.936 122.820 -0.266 0.000 2.328 189 A HA 0.545 4.862 4.320 -0.004 0.000 0.284 189 A C -0.289 176.952 177.584 -0.571 0.000 1.160 189 A CA -0.524 51.078 52.037 -0.725 0.000 0.818 189 A CB 0.186 18.762 19.000 -0.706 0.000 1.087 189 A HN 0.952 nan 8.150 nan 0.000 0.504 190 H N 2.897 121.835 119.070 -0.220 0.000 2.860 190 H HA 0.262 4.815 4.556 -0.004 0.000 0.312 190 H C -1.191 174.175 175.328 0.063 0.000 0.995 190 H CA -0.563 55.439 56.048 -0.077 0.000 1.311 190 H CB 0.729 30.465 29.762 -0.043 0.000 1.478 190 H HN 0.523 nan 8.280 nan 0.000 0.508 191 F N 4.445 124.333 119.950 -0.104 0.000 2.529 191 F HA 0.116 4.641 4.527 -0.005 0.000 0.365 191 F C 0.966 176.719 175.800 -0.078 0.000 1.102 191 F CA -0.222 57.715 58.000 -0.105 0.000 1.271 191 F CB 0.261 39.205 39.000 -0.093 0.000 1.120 191 F HN 0.511 nan 8.300 nan 0.000 0.579 195 G N 0.543 109.167 108.800 -0.293 0.000 3.815 195 G HA2 0.093 4.050 3.960 -0.004 0.000 0.112 195 G HA3 0.093 4.050 3.960 -0.004 0.000 0.112 195 G C 0.967 175.684 174.900 -0.304 0.000 2.124 195 G CA 1.133 45.731 45.100 -0.836 0.000 0.991 195 G HN 1.649 nan 8.290 nan 0.000 0.287 196 H N 1.909 120.790 119.070 -0.315 0.000 2.319 196 H HA 0.095 4.649 4.556 -0.005 0.000 0.297 196 H C 1.486 176.906 175.328 0.153 0.000 1.097 196 H CA 2.957 59.056 56.048 0.086 0.000 1.285 196 H CB -0.039 29.655 29.762 -0.114 0.000 1.368 196 H HN 0.661 nan 8.280 nan 0.000 0.495 197 T N -4.742 109.797 114.554 -0.026 0.000 2.906 197 T HA 0.292 4.639 4.350 -0.004 0.000 0.295 197 T C -2.092 172.602 174.700 -0.010 0.000 1.075 197 T CA -1.855 60.226 62.100 -0.031 0.000 1.005 197 T CB 2.141 70.940 68.868 -0.116 0.000 1.136 197 T HN -0.179 nan 8.240 nan 0.000 0.498 198 P HA 0.035 nan 4.420 nan 0.000 0.216 198 P C 1.430 178.633 177.300 -0.162 0.000 1.150 198 P CA 1.255 64.263 63.100 -0.154 0.000 0.843 198 P CB -0.222 31.309 31.700 -0.281 0.000 0.787 199 G N -1.623 107.081 108.800 -0.161 0.000 3.141 199 G HA2 0.013 3.971 3.960 -0.004 0.000 0.218 199 G HA3 0.013 3.971 3.960 -0.004 0.000 0.218 199 G C 0.223 174.989 174.900 -0.223 0.000 1.170 199 G CA -0.033 44.923 45.100 -0.239 0.000 0.769 199 G HN 0.137 nan 8.290 nan 0.000 0.546 200 S N 0.912 116.529 115.700 -0.139 0.000 2.563 200 S HA 0.317 4.784 4.470 -0.004 0.000 0.294 200 S C 0.210 174.728 174.600 -0.137 0.000 1.279 200 S CA 0.472 58.619 58.200 -0.087 0.000 1.069 200 S CB 0.650 63.796 63.200 -0.089 0.000 0.828 200 S HN 0.260 nan 8.310 nan 0.000 0.497 201 T N 2.662 117.158 114.554 -0.097 0.000 2.916 201 T HA 0.628 4.975 4.350 -0.004 0.000 0.298 201 T C -0.373 174.260 174.700 -0.112 0.000 1.031 201 T CA -0.559 61.452 62.100 -0.149 0.000 0.993 201 T CB 1.701 70.404 68.868 -0.275 0.000 1.045 201 T HN 0.655 nan 8.240 nan 0.000 0.454 202 A N 2.213 124.985 122.820 -0.080 0.000 2.301 202 A HA 0.734 5.052 4.320 -0.004 0.000 0.312 202 A C -1.354 176.250 177.584 0.033 0.000 1.182 202 A CA -0.693 51.355 52.037 0.018 0.000 0.826 202 A CB 0.514 19.538 19.000 0.039 0.000 1.134 202 A HN 0.860 nan 8.150 nan 0.000 0.501 203 W N 1.026 122.558 121.300 0.387 0.000 2.529 203 W HA 0.538 5.196 4.660 -0.003 0.000 0.321 203 W C 0.188 177.093 176.519 0.644 0.000 1.047 203 W CA -0.128 57.545 57.345 0.547 0.000 1.216 203 W CB 2.379 32.170 29.460 0.552 0.000 1.357 203 W HN 0.800 nan 8.180 nan 0.000 0.489 204 T N 0.235 115.317 114.554 0.879 0.000 2.863 204 T HA 0.811 5.158 4.350 -0.004 0.000 0.285 204 T C -1.123 173.999 174.700 0.704 0.000 1.009 204 T CA -0.708 61.742 62.100 0.584 0.000 0.989 204 T CB 1.263 70.332 68.868 0.334 0.000 1.004 204 T HN 0.578 nan 8.240 nan 0.000 0.455 205 W N -0.073 121.311 121.300 0.141 0.000 3.074 205 W HA 0.667 5.326 4.660 -0.002 0.000 0.332 205 W C -1.679 174.806 176.519 -0.056 0.000 1.253 205 W CA -1.162 56.148 57.345 -0.057 0.000 1.180 205 W CB 0.656 29.895 29.460 -0.367 0.000 1.445 205 W HN 0.617 nan 8.180 nan 0.000 0.573 206 T N 2.618 117.194 114.554 0.037 0.000 2.758 206 T HA 0.249 4.596 4.350 -0.004 0.000 0.285 206 T C -1.014 173.691 174.700 0.009 0.000 0.981 206 T CA -0.163 61.914 62.100 -0.040 0.000 0.965 206 T CB 1.140 69.998 68.868 -0.016 0.000 0.927 206 T HN 0.463 nan 8.240 nan 0.000 0.448 207 D N 1.388 121.785 120.400 -0.006 0.000 2.627 207 D HA 0.618 5.255 4.640 -0.004 0.000 0.259 207 D C -0.183 176.158 176.300 0.068 0.000 1.164 207 D CA -0.270 53.782 54.000 0.087 0.000 1.087 207 D CB 1.981 42.870 40.800 0.149 0.000 1.217 207 D HN 0.565 nan 8.370 nan 0.000 0.630 208 T N -1.654 112.971 114.554 0.118 0.000 2.907 208 T HA 0.716 5.064 4.350 -0.004 0.000 0.292 208 T C -0.401 174.321 174.700 0.037 0.000 1.043 208 T CA -0.964 61.176 62.100 0.067 0.000 1.003 208 T CB 2.106 71.021 68.868 0.080 0.000 1.084 208 T HN 0.349 nan 8.240 nan 0.000 0.483 209 R N 1.468 121.974 120.500 0.011 0.000 2.549 209 R HA 0.304 4.642 4.340 -0.004 0.000 0.291 209 R C -0.751 175.545 176.300 -0.006 0.000 1.164 209 R CA -0.475 55.621 56.100 -0.007 0.000 0.973 209 R CB 0.523 30.814 30.300 -0.015 0.000 1.210 209 R HN 0.871 nan 8.270 nan 0.000 0.422 210 N N 2.546 121.241 118.700 -0.009 0.000 2.740 210 N HA -0.199 4.538 4.740 -0.004 0.000 0.248 210 N C 0.495 176.004 175.510 -0.001 0.000 1.062 210 N CA 1.618 54.664 53.050 -0.006 0.000 0.704 210 N CB -0.960 37.522 38.487 -0.009 0.000 0.968 210 N HN 1.116 nan 8.380 nan 0.000 0.547 211 G N -1.292 107.511 108.800 0.005 0.000 2.162 211 G HA2 -0.341 3.616 3.960 -0.004 0.000 0.260 211 G HA3 -0.341 3.616 3.960 -0.004 0.000 0.260 211 G C -0.097 174.808 174.900 0.008 0.000 0.976 211 G CA 0.952 46.057 45.100 0.008 0.000 0.655 211 G HN 0.511 nan 8.290 nan 0.000 0.533 212 K N 0.250 120.654 120.400 0.007 0.000 2.371 212 K HA 0.487 4.804 4.320 -0.004 0.000 0.251 212 K C -2.951 173.653 176.600 0.006 0.000 0.934 212 K CA -2.104 54.186 56.287 0.004 0.000 0.798 212 K CB 2.643 35.142 32.500 -0.001 0.000 1.204 212 K HN -0.079 nan 8.250 nan 0.000 0.427 213 P HA 0.068 nan 4.420 nan 0.000 0.268 213 P C -0.837 176.455 177.300 -0.013 0.000 1.205 213 P CA -0.288 62.812 63.100 0.000 0.000 0.771 213 P CB 0.535 32.234 31.700 -0.002 0.000 0.858 214 V N 5.025 124.924 119.914 -0.025 0.000 2.443 214 V HA 0.309 4.427 4.120 -0.004 0.000 0.293 214 V C 0.319 176.355 176.094 -0.097 0.000 1.021 214 V CA -0.638 61.632 62.300 -0.049 0.000 0.848 214 V CB 1.556 33.353 31.823 -0.043 0.000 0.998 214 V HN 0.412 nan 8.190 nan 0.000 0.424 215 R N 4.996 125.438 120.500 -0.096 0.000 2.248 215 R HA 0.505 4.843 4.340 -0.004 0.000 0.337 215 R C -0.590 175.584 176.300 -0.210 0.000 1.085 215 R CA -0.102 55.918 56.100 -0.133 0.000 0.934 215 R CB 0.561 30.817 30.300 -0.073 0.000 1.034 215 R HN 0.596 nan 8.270 nan 0.000 0.465 216 I N 2.162 122.484 120.570 -0.414 0.000 2.365 216 I HA 0.272 4.439 4.170 -0.004 0.000 0.291 216 I C 0.271 176.079 176.117 -0.515 0.000 1.004 216 I CA -0.307 60.643 61.300 -0.583 0.000 1.311 216 I CB 1.613 38.950 38.000 -1.105 0.000 1.401 216 I HN 0.572 nan 8.210 nan 0.000 0.491 217 A N 6.448 129.108 122.820 -0.266 0.000 2.310 217 A HA 0.371 4.688 4.320 -0.004 0.000 0.304 217 A C -1.147 176.473 177.584 0.061 0.000 1.231 217 A CA -0.367 51.621 52.037 -0.081 0.000 0.799 217 A CB 0.376 19.349 19.000 -0.045 0.000 1.162 217 A HN 0.584 nan 8.150 nan 0.000 0.486 218 Y N 3.240 123.578 120.300 0.064 0.000 2.650 218 Y HA 0.519 5.066 4.550 -0.005 0.000 0.343 218 Y C 0.400 176.405 175.900 0.176 0.000 1.078 218 Y CA -1.243 56.960 58.100 0.171 0.000 1.356 218 Y CB 0.112 38.831 38.460 0.431 0.000 1.204 218 Y HN 0.780 nan 8.280 nan 0.000 0.508 219 A N 4.547 127.349 122.820 -0.029 0.000 2.331 219 A HA 0.340 4.658 4.320 -0.004 0.000 0.283 219 A C -0.074 177.412 177.584 -0.164 0.000 1.142 219 A CA -0.638 51.373 52.037 -0.043 0.000 0.812 219 A CB 0.235 19.285 19.000 0.084 0.000 1.074 219 A HN 0.710 nan 8.150 nan 0.000 0.497 220 D N 1.028 121.367 120.400 -0.102 0.000 2.384 220 D HA 0.228 4.865 4.640 -0.004 0.000 0.244 220 D C 0.758 177.067 176.300 0.014 0.000 1.251 220 D CA 0.436 54.370 54.000 -0.111 0.000 0.961 220 D CB 0.889 41.656 40.800 -0.055 0.000 1.116 220 D HN 0.469 nan 8.370 nan 0.000 0.484 221 S N 0.216 115.873 115.700 -0.072 0.000 2.558 221 S HA 0.041 4.508 4.470 -0.004 0.000 0.288 221 S C 0.843 175.423 174.600 -0.034 0.000 1.318 221 S CA -0.057 58.088 58.200 -0.091 0.000 1.056 221 S CB -0.032 62.828 63.200 -0.566 0.000 0.853 221 S HN 0.402 nan 8.310 nan 0.000 0.505 222 L N 3.687 124.962 121.223 0.086 0.000 2.959 222 L HA 0.212 4.550 4.340 -0.004 0.000 0.259 222 L C 0.742 177.808 176.870 0.327 0.000 1.185 222 L CA -0.292 54.640 54.840 0.154 0.000 0.998 222 L CB 0.249 42.343 42.059 0.057 0.000 1.337 222 L HN 0.693 nan 8.230 nan 0.000 0.555 223 S N -0.100 115.739 115.700 0.232 0.000 2.603 223 S HA 0.760 5.228 4.470 -0.004 0.000 0.268 223 S C 0.005 174.751 174.600 0.243 0.000 1.317 223 S CA -0.291 58.042 58.200 0.222 0.000 1.012 223 S CB 2.300 65.584 63.200 0.140 0.000 0.926 223 S HN 0.153 nan 8.310 nan 0.000 0.539 227 G N 1.159 110.001 108.800 0.070 0.000 2.168 227 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.263 227 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.263 227 G C 0.062 175.094 174.900 0.221 0.000 0.977 227 G CA 0.077 45.272 45.100 0.158 0.000 0.659 227 G HN 0.524 nan 8.290 nan 0.000 0.533 228 Y N 0.743 120.982 120.300 -0.102 0.000 2.511 228 Y HA 0.342 4.889 4.550 -0.005 0.000 0.332 228 Y C 1.092 176.927 175.900 -0.108 0.000 1.177 228 Y CA -0.985 56.984 58.100 -0.218 0.000 1.422 228 Y CB 0.541 38.728 38.460 -0.455 0.000 1.271 228 Y HN 0.359 nan 8.280 nan 0.000 0.550 229 Q N 3.775 123.647 119.800 0.119 0.000 2.296 229 Q HA 0.155 4.492 4.340 -0.004 0.000 0.263 229 Q C 0.008 176.044 176.000 0.058 0.000 1.026 229 Q CA -0.040 55.804 55.803 0.068 0.000 0.912 229 Q CB 0.367 29.147 28.738 0.070 0.000 1.198 229 Q HN 0.874 nan 8.270 nan 0.000 0.407 230 L N 2.558 123.773 121.223 -0.013 0.000 2.145 230 L HA 0.100 4.438 4.340 -0.004 0.000 0.201 230 L C 1.153 178.022 176.870 -0.002 0.000 1.075 230 L CA 0.543 55.361 54.840 -0.037 0.000 0.773 230 L CB -0.070 41.865 42.059 -0.207 0.000 0.936 230 L HN 0.619 nan 8.230 nan 0.000 0.451 231 Q N 0.252 120.043 119.800 -0.015 0.000 2.241 231 Q HA 0.339 4.676 4.340 -0.004 0.000 0.254 231 Q C 0.451 176.459 176.000 0.014 0.000 0.917 231 Q CA 0.248 56.054 55.803 0.005 0.000 0.919 231 Q CB 1.463 30.195 28.738 -0.009 0.000 1.237 231 Q HN 0.349 nan 8.270 nan 0.000 0.434 232 G N 3.549 112.362 108.800 0.022 0.000 2.305 232 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.287 232 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.287 232 G C -0.148 174.762 174.900 0.017 0.000 1.036 232 G CA 0.469 45.580 45.100 0.017 0.000 0.887 232 G HN 0.661 nan 8.290 nan 0.000 0.505 233 N N 0.628 119.345 118.700 0.029 0.000 2.401 233 N HA 0.273 5.010 4.740 -0.004 0.000 0.255 233 N C -0.290 175.231 175.510 0.019 0.000 1.110 233 N CA -1.816 51.255 53.050 0.035 0.000 0.949 233 N CB 1.415 39.950 38.487 0.079 0.000 1.110 233 N HN 0.118 nan 8.380 nan 0.000 0.490 234 P HA -0.076 nan 4.420 nan 0.000 0.220 234 P C 0.811 178.089 177.300 -0.037 0.000 1.148 234 P CA 0.886 63.972 63.100 -0.023 0.000 0.803 234 P CB 0.507 32.191 31.700 -0.025 0.000 0.782 235 R N -1.998 118.475 120.500 -0.046 0.000 2.240 235 R HA 0.033 4.371 4.340 -0.004 0.000 0.203 235 R C 0.308 176.580 176.300 -0.047 0.000 1.011 235 R CA 0.543 56.592 56.100 -0.086 0.000 1.007 235 R CB -0.422 29.784 30.300 -0.157 0.000 0.911 235 R HN 0.256 nan 8.270 nan 0.000 0.468 236 Y N 0.314 120.545 120.300 -0.115 0.000 2.516 236 Y HA 0.317 4.865 4.550 -0.004 0.000 0.329 236 Y C -2.213 173.650 175.900 -0.061 0.000 1.095 236 Y CA -3.564 54.492 58.100 -0.075 0.000 1.213 236 Y CB 1.243 39.688 38.460 -0.024 0.000 1.109 236 Y HN -0.122 nan 8.280 nan 0.000 0.630 237 P HA -0.136 nan 4.420 nan 0.000 0.216 237 P C 0.633 177.886 177.300 -0.079 0.000 1.150 237 P CA 1.837 64.869 63.100 -0.113 0.000 0.837 237 P CB 0.273 31.751 31.700 -0.369 0.000 0.786 238 H N -1.679 117.523 119.070 0.221 0.000 2.524 238 H HA 0.210 4.764 4.556 -0.004 0.000 0.299 238 H C 1.628 176.979 175.328 0.038 0.000 1.074 238 H CA -0.399 55.734 56.048 0.141 0.000 1.115 238 H CB -0.724 29.126 29.762 0.148 0.000 1.522 238 H HN 0.117 nan 8.280 nan 0.000 0.543 239 L N 0.225 121.374 121.223 -0.124 0.000 1.990 239 L HA -0.204 4.133 4.340 -0.004 0.000 0.213 239 L C 1.835 178.681 176.870 -0.041 0.000 1.072 239 L CA 1.559 56.057 54.840 -0.569 0.000 0.755 239 L CB -0.195 41.558 42.059 -0.510 0.000 0.889 239 L HN 0.176 nan 8.230 nan 0.000 0.432 240 I N -0.324 120.304 120.570 0.096 0.000 2.179 240 I HA -0.307 3.861 4.170 -0.004 0.000 0.242 240 I C 2.467 178.634 176.117 0.083 0.000 1.088 240 I CA 1.551 62.971 61.300 0.200 0.000 1.357 240 I CB -0.438 37.695 38.000 0.223 0.000 1.051 240 I HN 0.323 nan 8.210 nan 0.000 0.409 241 E N 0.743 120.987 120.200 0.074 0.000 2.070 241 E HA -0.272 4.075 4.350 -0.004 0.000 0.197 241 E C 1.764 178.345 176.600 -0.030 0.000 1.004 241 E CA 1.723 58.139 56.400 0.026 0.000 0.805 241 E CB -0.097 29.622 29.700 0.032 0.000 0.744 241 E HN 0.454 nan 8.360 nan 0.000 0.451 242 D N -0.397 119.992 120.400 -0.017 0.000 2.097 242 D HA -0.138 4.499 4.640 -0.004 0.000 0.197 242 D C 1.726 177.862 176.300 -0.274 0.000 0.984 242 D CA 0.983 54.935 54.000 -0.079 0.000 0.826 242 D CB -0.374 40.441 40.800 0.024 0.000 0.973 242 D HN 0.218 nan 8.370 nan 0.000 0.460 243 Y N 1.211 121.236 120.300 -0.458 0.000 2.165 243 Y HA -0.149 4.398 4.550 -0.004 0.000 0.286 243 Y C 2.540 177.683 175.900 -1.262 0.000 1.155 243 Y CA 1.344 58.882 58.100 -0.936 0.000 1.164 243 Y CB 0.062 37.793 38.460 -1.215 0.000 0.978 243 Y HN -0.087 nan 8.280 nan 0.000 0.513 244 R N -0.392 119.790 120.500 -0.529 0.000 2.092 244 R HA -0.168 4.170 4.340 -0.004 0.000 0.231 244 R C 2.329 178.521 176.300 -0.180 0.000 1.119 244 R CA 1.385 57.337 56.100 -0.247 0.000 0.970 244 R CB -0.398 29.893 30.300 -0.015 0.000 0.864 244 R HN 0.318 nan 8.270 nan 0.000 0.440 245 R N 0.649 121.039 120.500 -0.184 0.000 2.081 245 R HA -0.077 4.260 4.340 -0.004 0.000 0.235 245 R C 2.159 178.368 176.300 -0.152 0.000 1.131 245 R CA 1.785 57.813 56.100 -0.119 0.000 0.960 245 R CB -0.026 30.221 30.300 -0.088 0.000 0.856 245 R HN 0.053 nan 8.270 nan 0.000 0.436 246 S N 0.195 115.716 115.700 -0.299 0.000 2.383 246 S HA -0.087 4.380 4.470 -0.004 0.000 0.227 246 S C 1.476 175.968 174.600 -0.181 0.000 1.026 246 S CA 1.081 59.111 58.200 -0.283 0.000 0.981 246 S CB -0.260 62.687 63.200 -0.423 0.000 0.818 246 S HN 0.237 nan 8.310 nan 0.000 0.472 247 F N 2.115 122.001 119.950 -0.106 0.000 2.095 247 F HA -0.057 4.468 4.527 -0.004 0.000 0.298 247 F C 2.614 178.372 175.800 -0.069 0.000 1.104 247 F CA 0.349 58.285 58.000 -0.106 0.000 1.232 247 F CB -1.415 37.517 39.000 -0.113 0.000 0.987 247 F HN 0.185 nan 8.300 nan 0.000 0.475 248 A N -0.375 122.515 122.820 0.116 0.000 1.902 248 A HA -0.172 4.146 4.320 -0.004 0.000 0.217 248 A C 2.288 179.891 177.584 0.032 0.000 1.181 248 A CA 2.277 54.350 52.037 0.060 0.000 0.623 248 A CB -1.362 17.660 19.000 0.036 0.000 0.818 248 A HN 0.366 nan 8.150 nan 0.000 0.443 249 T N -0.260 114.301 114.554 0.011 0.000 2.684 249 T HA -0.138 4.209 4.350 -0.004 0.000 0.267 249 T C 1.893 176.594 174.700 0.002 0.000 1.036 249 T CA 1.718 63.822 62.100 0.006 0.000 1.148 249 T CB -0.464 68.406 68.868 0.003 0.000 0.863 249 T HN 0.158 nan 8.240 nan 0.000 0.436 250 V N 1.138 121.066 119.914 0.023 0.000 2.343 250 V HA -0.158 3.960 4.120 -0.004 0.000 0.247 250 V C 2.601 178.724 176.094 0.048 0.000 1.051 250 V CA 1.647 63.976 62.300 0.048 0.000 1.036 250 V CB -0.583 31.302 31.823 0.104 0.000 0.654 250 V HN 0.336 nan 8.190 nan 0.000 0.451 251 R N -0.207 120.323 120.500 0.049 0.000 2.139 251 R HA -0.091 4.247 4.340 -0.004 0.000 0.243 251 R C 1.154 177.466 176.300 0.019 0.000 1.145 251 R CA 1.217 57.340 56.100 0.038 0.000 0.976 251 R CB -0.195 30.127 30.300 0.036 0.000 0.866 251 R HN 0.576 nan 8.270 nan 0.000 0.449 255 P HA 0.067 nan 4.420 nan 0.000 0.264 255 P C -0.595 176.674 177.300 -0.052 0.000 1.229 255 P CA -0.016 63.063 63.100 -0.036 0.000 0.780 255 P CB 0.632 32.330 31.700 -0.005 0.000 0.808 256 c N 4.665 123.241 118.600 -0.039 0.000 3.432 256 c HA 0.144 4.711 4.570 -0.004 0.000 0.242 256 c C 1.177 175.252 174.090 -0.025 0.000 1.152 256 c CA -0.473 55.834 56.329 -0.037 0.000 1.242 256 c CB -0.693 41.807 42.510 -0.016 0.000 1.802 256 c HN 0.514 nan 8.230 nan 0.000 0.577 257 D N 0.895 121.272 120.400 -0.038 0.000 2.149 257 D HA 0.033 4.670 4.640 -0.004 0.000 0.201 257 D C 0.657 176.952 176.300 -0.008 0.000 0.972 257 D CA 1.419 55.404 54.000 -0.025 0.000 0.835 257 D CB 0.474 41.254 40.800 -0.034 0.000 0.966 257 D HN 0.407 nan 8.370 nan 0.000 0.476 258 V N 1.648 121.554 119.914 -0.013 0.000 2.525 258 V HA 0.241 4.358 4.120 -0.004 0.000 0.299 258 V C -0.628 175.497 176.094 0.051 0.000 1.034 258 V CA -0.961 61.371 62.300 0.054 0.000 0.863 258 V CB 2.402 34.266 31.823 0.068 0.000 0.999 258 V HN -0.061 nan 8.190 nan 0.000 0.423 259 L N 6.896 128.202 121.223 0.138 0.000 2.289 259 L HA 0.762 5.099 4.340 -0.004 0.000 0.285 259 L C -0.931 176.058 176.870 0.199 0.000 1.049 259 L CA 0.334 55.242 54.840 0.113 0.000 0.804 259 L CB 1.165 43.268 42.059 0.074 0.000 1.195 259 L HN 0.562 nan 8.230 nan 0.000 0.428 260 L N 3.772 125.034 121.223 0.066 0.000 2.354 260 L HA 0.810 5.148 4.340 -0.004 0.000 0.264 260 L C -0.314 176.608 176.870 0.086 0.000 1.008 260 L CA -0.483 54.340 54.840 -0.028 0.000 0.819 260 L CB 2.476 44.475 42.059 -0.100 0.000 1.339 260 L HN 0.771 nan 8.230 nan 0.000 0.420 261 T N -2.519 112.048 114.554 0.021 0.000 2.906 261 T HA 0.458 4.806 4.350 -0.004 0.000 0.295 261 T C -2.480 172.272 174.700 0.086 0.000 1.061 261 T CA -1.961 60.097 62.100 -0.069 0.000 1.000 261 T CB 2.189 70.913 68.868 -0.240 0.000 1.103 261 T HN 0.194 nan 8.240 nan 0.000 0.486 262 P HA -0.096 nan 4.420 nan 0.000 0.215 262 P C 0.269 177.516 177.300 -0.088 0.000 1.153 262 P CA 1.154 64.231 63.100 -0.038 0.000 0.853 262 P CB -0.056 31.362 31.700 -0.469 0.000 0.788 263 H N -0.786 118.305 119.070 0.034 0.000 2.690 263 H HA 0.134 4.687 4.556 -0.004 0.000 0.289 263 H C -1.405 173.890 175.328 -0.055 0.000 1.089 263 H CA -1.758 54.263 56.048 -0.045 0.000 1.299 263 H CB 0.908 30.643 29.762 -0.044 0.000 1.405 263 H HN 0.152 nan 8.280 nan 0.000 0.463 264 P HA -0.119 nan 4.420 nan 0.000 0.220 264 P C 1.633 178.916 177.300 -0.028 0.000 1.148 264 P CA 0.915 63.931 63.100 -0.140 0.000 0.803 264 P CB 0.116 31.464 31.700 -0.586 0.000 0.782 265 G N 0.752 109.556 108.800 0.007 0.000 2.448 265 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.219 265 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.219 265 G C 1.777 176.724 174.900 0.080 0.000 1.127 265 G CA 0.836 45.965 45.100 0.050 0.000 0.766 265 G HN 0.363 nan 8.290 nan 0.000 0.552 266 A N 0.923 123.802 122.820 0.099 0.000 2.019 266 A HA 0.058 4.376 4.320 -0.004 0.000 0.219 266 A C 2.413 180.058 177.584 0.102 0.000 1.164 266 A CA 2.173 54.297 52.037 0.146 0.000 0.644 266 A CB -0.304 18.822 19.000 0.208 0.000 0.805 266 A HN 0.765 nan 8.150 nan 0.000 0.449 267 S N -2.035 113.677 115.700 0.021 0.000 2.602 267 S HA 0.236 4.703 4.470 -0.004 0.000 0.240 267 S C 0.447 175.111 174.600 0.107 0.000 0.992 267 S CA 0.292 58.512 58.200 0.032 0.000 0.971 267 S CB -0.287 62.912 63.200 -0.001 0.000 0.855 267 S HN 0.519 nan 8.310 nan 0.000 0.481 268 N N 0.183 118.926 118.700 0.073 0.000 2.747 268 N HA -0.143 4.594 4.740 -0.004 0.000 0.249 268 N C -1.223 174.245 175.510 -0.070 0.000 1.107 268 N CA 0.607 53.657 53.050 0.001 0.000 0.707 268 N CB -2.070 36.395 38.487 -0.037 0.000 1.054 268 N HN 0.714 nan 8.380 nan 0.000 0.555 269 W N 0.412 121.625 121.300 -0.145 0.000 2.261 269 W HA 0.373 5.031 4.660 -0.003 0.000 0.323 269 W C 0.566 176.934 176.519 -0.253 0.000 1.243 269 W CA -0.145 57.074 57.345 -0.209 0.000 1.210 269 W CB 0.736 29.983 29.460 -0.355 0.000 1.149 269 W HN 0.069 nan 8.180 nan 0.000 0.562 270 D N 2.352 122.780 120.400 0.046 0.000 2.432 270 D HA 0.099 4.737 4.640 -0.004 0.000 0.265 270 D C 0.372 176.783 176.300 0.184 0.000 1.160 270 D CA -0.525 53.501 54.000 0.044 0.000 0.911 270 D CB 0.161 40.979 40.800 0.031 0.000 1.052 270 D HN 0.222 nan 8.370 nan 0.000 0.508 271 Y N 1.837 122.265 120.300 0.212 0.000 2.256 271 Y HA -0.074 4.474 4.550 -0.004 0.000 0.288 271 Y C 2.405 178.385 175.900 0.134 0.000 1.155 271 Y CA 1.072 59.286 58.100 0.189 0.000 1.203 271 Y CB -0.821 37.719 38.460 0.133 0.000 0.980 271 Y HN 0.525 nan 8.280 nan 0.000 0.530 272 A N -0.151 122.822 122.820 0.255 0.000 2.070 272 A HA 0.024 4.342 4.320 -0.004 0.000 0.220 272 A C 2.303 179.967 177.584 0.133 0.000 1.159 272 A CA 1.297 53.434 52.037 0.167 0.000 0.656 272 A CB -0.873 18.201 19.000 0.125 0.000 0.800 272 A HN 0.324 nan 8.150 nan 0.000 0.453 273 A N -1.359 121.543 122.820 0.136 0.000 2.238 273 A HA 0.435 4.753 4.320 -0.004 0.000 0.208 273 A C 1.835 179.479 177.584 0.100 0.000 1.177 273 A CA 1.252 53.346 52.037 0.095 0.000 0.804 273 A CB -1.165 17.874 19.000 0.066 0.000 0.823 273 A HN 1.814 nan 8.150 nan 0.000 0.482 274 G N -0.175 108.707 108.800 0.137 0.000 2.634 274 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.318 274 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.318 274 G C 1.520 176.486 174.900 0.110 0.000 1.207 274 G CA 1.361 46.534 45.100 0.121 0.000 0.987 274 G HN 1.494 nan 8.290 nan 0.000 0.547 275 A N -0.436 122.426 122.820 0.069 0.000 2.070 275 A HA 0.072 4.390 4.320 -0.004 0.000 0.220 275 A C 2.250 179.850 177.584 0.026 0.000 1.159 275 A CA 2.161 54.224 52.037 0.044 0.000 0.656 275 A CB -0.250 18.765 19.000 0.025 0.000 0.800 275 A HN 0.521 nan 8.150 nan 0.000 0.453 276 R N -0.926 119.589 120.500 0.024 0.000 2.334 276 R HA 0.274 4.612 4.340 -0.004 0.000 0.216 276 R C 1.969 178.245 176.300 -0.040 0.000 0.905 276 R CA 0.677 56.767 56.100 -0.017 0.000 1.064 276 R CB -0.307 29.985 30.300 -0.013 0.000 1.046 276 R HN 0.487 nan 8.270 nan 0.000 0.508 277 A N 1.213 124.059 122.820 0.042 0.000 1.948 277 A HA -0.077 4.240 4.320 -0.004 0.000 0.220 277 A C 1.329 178.756 177.584 -0.262 0.000 1.177 277 A CA 1.813 53.916 52.037 0.110 0.000 0.636 277 A CB -0.351 18.935 19.000 0.476 0.000 0.815 277 A HN 0.349 nan 8.150 nan 0.000 0.449 286 K N 0.871 121.111 120.400 -0.266 0.000 2.564 286 K HA 0.569 4.886 4.320 -0.004 0.000 0.205 286 K C 0.315 176.772 176.600 -0.238 0.000 1.053 286 K CA 0.402 56.569 56.287 -0.199 0.000 1.072 286 K CB 1.309 33.728 32.500 -0.135 0.000 0.822 286 K HN 0.503 nan 8.250 nan 0.000 0.497 287 A N 1.298 123.886 122.820 -0.387 0.000 2.498 287 A HA 0.176 4.493 4.320 -0.004 0.000 0.239 287 A C 0.202 177.701 177.584 -0.141 0.000 1.068 287 A CA -0.125 51.684 52.037 -0.381 0.000 0.766 287 A CB 0.093 18.696 19.000 -0.660 0.000 1.003 287 A HN 0.318 nan 8.150 nan 0.000 0.497 288 L N 1.656 122.853 121.223 -0.043 0.000 2.436 288 L HA 0.281 4.618 4.340 -0.004 0.000 0.265 288 L C 1.408 178.302 176.870 0.040 0.000 1.168 288 L CA -0.380 54.471 54.840 0.018 0.000 0.815 288 L CB 0.591 42.696 42.059 0.078 0.000 1.109 288 L HN 0.931 nan 8.230 nan 0.000 0.462 289 T N -2.699 111.882 114.554 0.044 0.000 2.828 289 T HA 0.066 4.414 4.350 -0.004 0.000 0.290 289 T C 1.207 175.967 174.700 0.100 0.000 1.019 289 T CA -0.883 61.249 62.100 0.053 0.000 1.031 289 T CB 0.991 69.879 68.868 0.033 0.000 1.001 289 T HN 0.648 nan 8.240 nan 0.000 0.531 290 c N 0.655 119.311 118.600 0.093 0.000 2.413 290 c HA -0.035 4.532 4.570 -0.004 0.000 0.277 290 c C 2.833 177.007 174.090 0.140 0.000 1.265 290 c CA 1.001 57.415 56.329 0.142 0.000 1.752 290 c CB -1.208 41.353 42.510 0.086 0.000 1.998 290 c HN 1.108 nan 8.230 nan 0.000 0.489 291 K N 0.994 121.441 120.400 0.078 0.000 2.026 291 K HA -0.134 4.184 4.320 -0.004 0.000 0.208 291 K C 2.137 178.763 176.600 0.044 0.000 1.048 291 K CA 1.638 57.953 56.287 0.048 0.000 0.929 291 K CB -0.303 32.213 32.500 0.025 0.000 0.713 291 K HN 0.406 nan 8.250 nan 0.000 0.439 292 A N 0.437 123.294 122.820 0.062 0.000 1.902 292 A HA -0.196 4.122 4.320 -0.004 0.000 0.217 292 A C 2.067 179.706 177.584 0.091 0.000 1.181 292 A CA 1.420 53.490 52.037 0.055 0.000 0.623 292 A CB -0.891 18.141 19.000 0.054 0.000 0.818 292 A HN 0.596 nan 8.150 nan 0.000 0.443 293 Y N 0.794 121.099 120.300 0.008 0.000 2.145 293 Y HA -0.104 4.444 4.550 -0.004 0.000 0.286 293 Y C 2.626 178.531 175.900 0.008 0.000 1.145 293 Y CA 1.225 59.337 58.100 0.019 0.000 1.148 293 Y CB -0.798 37.688 38.460 0.043 0.000 0.981 293 Y HN 0.290 nan 8.280 nan 0.000 0.507 294 A N 0.048 122.788 122.820 -0.134 0.000 1.902 294 A HA -0.167 4.150 4.320 -0.004 0.000 0.217 294 A C 1.958 179.381 177.584 -0.270 0.000 1.181 294 A CA 1.918 53.825 52.037 -0.218 0.000 0.623 294 A CB -0.850 18.131 19.000 -0.032 0.000 0.818 294 A HN 0.522 nan 8.150 nan 0.000 0.443 295 D N 0.103 120.406 120.400 -0.162 0.000 2.097 295 D HA -0.049 4.588 4.640 -0.004 0.000 0.195 295 D C 2.263 178.445 176.300 -0.197 0.000 0.989 295 D CA 1.595 55.494 54.000 -0.168 0.000 0.827 295 D CB -0.457 40.294 40.800 -0.083 0.000 0.966 295 D HN 0.403 nan 8.370 nan 0.000 0.456 296 A N 0.920 123.654 122.820 -0.143 0.000 1.902 296 A HA -0.059 4.258 4.320 -0.004 0.000 0.217 296 A C 2.296 179.775 177.584 -0.176 0.000 1.181 296 A CA 2.287 54.257 52.037 -0.112 0.000 0.623 296 A CB -0.741 18.241 19.000 -0.030 0.000 0.818 296 A HN 0.237 nan 8.150 nan 0.000 0.443 297 A N -0.371 122.280 122.820 -0.282 0.000 1.902 297 A HA -0.173 4.144 4.320 -0.004 0.000 0.217 297 A C 2.026 179.319 177.584 -0.485 0.000 1.181 297 A CA 1.879 53.735 52.037 -0.301 0.000 0.623 297 A CB -0.526 18.280 19.000 -0.323 0.000 0.818 297 A HN 0.673 nan 8.150 nan 0.000 0.443 298 E N -0.786 118.872 120.200 -0.903 0.000 2.072 298 E HA -0.214 4.133 4.350 -0.004 0.000 0.191 298 E C 2.155 178.550 176.600 -0.342 0.000 0.985 298 E CA 1.158 56.920 56.400 -1.064 0.000 0.801 298 E CB -0.112 28.962 29.700 -1.044 0.000 0.750 298 E HN 0.534 nan 8.360 nan 0.000 0.452 299 Q N 0.622 120.277 119.800 -0.242 0.000 2.096 299 Q HA -0.207 4.131 4.340 -0.004 0.000 0.204 299 Q C 2.071 178.028 176.000 -0.073 0.000 0.982 299 Q CA 1.484 57.217 55.803 -0.118 0.000 0.850 299 Q CB -0.306 28.374 28.738 -0.097 0.000 0.901 299 Q HN 0.254 nan 8.270 nan 0.000 0.422 300 K N -0.171 120.186 120.400 -0.072 0.000 2.057 300 K HA -0.145 4.172 4.320 -0.004 0.000 0.207 300 K C 2.016 178.608 176.600 -0.012 0.000 1.049 300 K CA 0.926 57.193 56.287 -0.035 0.000 0.931 300 K CB -0.242 32.246 32.500 -0.019 0.000 0.714 300 K HN 0.067 nan 8.250 nan 0.000 0.440 301 F N 2.266 122.135 119.950 -0.135 0.000 2.102 301 F HA -0.236 4.288 4.527 -0.004 0.000 0.298 301 F C 1.688 177.437 175.800 -0.085 0.000 1.105 301 F CA 1.906 59.844 58.000 -0.102 0.000 1.239 301 F CB -0.214 38.791 39.000 0.009 0.000 0.991 301 F HN 0.131 nan 8.300 nan 0.000 0.474 302 D N 0.124 120.575 120.400 0.084 0.000 2.123 302 D HA -0.165 4.473 4.640 -0.004 0.000 0.196 302 D C 2.472 178.718 176.300 -0.090 0.000 0.992 302 D CA 1.547 55.549 54.000 0.003 0.000 0.833 302 D CB -1.147 39.669 40.800 0.027 0.000 0.954 302 D HN 0.453 nan 8.370 nan 0.000 0.455 303 G N 0.410 109.161 108.800 -0.083 0.000 2.440 303 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.218 303 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.218 303 G C 1.570 176.395 174.900 -0.125 0.000 1.154 303 G CA 0.632 45.681 45.100 -0.086 0.000 0.767 303 G HN 0.302 nan 8.290 nan 0.000 0.552 304 Q N -0.805 118.884 119.800 -0.184 0.000 2.084 304 Q HA -0.024 4.314 4.340 -0.004 0.000 0.202 304 Q C 2.493 178.333 176.000 -0.266 0.000 0.978 304 Q CA 0.980 56.646 55.803 -0.228 0.000 0.844 304 Q CB -0.222 28.335 28.738 -0.302 0.000 0.898 304 Q HN 0.413 nan 8.270 nan 0.000 0.426 305 L N 0.447 121.455 121.223 -0.359 0.000 2.093 305 L HA -0.089 4.248 4.340 -0.004 0.000 0.208 305 L C 2.109 178.884 176.870 -0.159 0.000 1.085 305 L CA 1.901 56.560 54.840 -0.303 0.000 0.755 305 L CB -0.733 41.123 42.059 -0.337 0.000 0.904 305 L HN 0.116 nan 8.230 nan 0.000 0.435 306 A N -0.562 122.183 122.820 -0.124 0.000 1.877 306 A HA -0.269 4.049 4.320 -0.004 0.000 0.216 306 A C 2.458 180.001 177.584 -0.069 0.000 1.186 306 A CA 1.982 53.974 52.037 -0.076 0.000 0.620 306 A CB -0.628 18.336 19.000 -0.059 0.000 0.822 306 A HN 0.484 nan 8.150 nan 0.000 0.443 307 K N -0.242 120.111 120.400 -0.078 0.000 2.057 307 K HA -0.216 4.102 4.320 -0.004 0.000 0.207 307 K C 2.087 178.651 176.600 -0.060 0.000 1.049 307 K CA 1.738 57.988 56.287 -0.062 0.000 0.931 307 K CB -0.184 32.277 32.500 -0.064 0.000 0.714 307 K HN 0.640 nan 8.250 nan 0.000 0.440 308 E N -0.374 119.778 120.200 -0.080 0.000 2.051 308 E HA -0.150 4.197 4.350 -0.004 0.000 0.192 308 E C 1.550 178.119 176.600 -0.050 0.000 0.991 308 E CA 1.748 58.107 56.400 -0.068 0.000 0.799 308 E CB 0.044 29.687 29.700 -0.095 0.000 0.748 308 E HN 0.310 nan 8.360 nan 0.000 0.449 309 T N 0.625 115.147 114.554 -0.054 0.000 2.746 309 T HA -0.100 4.247 4.350 -0.004 0.000 0.267 309 T C 1.855 176.539 174.700 -0.028 0.000 1.039 309 T CA 1.231 63.309 62.100 -0.037 0.000 1.142 309 T CB -0.256 68.591 68.868 -0.036 0.000 0.866 309 T HN 0.325 nan 8.240 nan 0.000 0.444 310 A N 1.501 124.302 122.820 -0.030 0.000 1.898 310 A HA 0.333 4.650 4.320 -0.004 0.000 0.216 310 A C 1.706 179.278 177.584 -0.019 0.000 1.181 310 A CA 1.204 53.227 52.037 -0.023 0.000 0.620 310 A CB -1.191 17.795 19.000 -0.024 0.000 0.819 310 A HN 0.520 nan 8.150 nan 0.000 0.442 311 G N 0.000 108.787 108.800 -0.022 0.000 5.446 311 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 311 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 311 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925