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 3mjk_1_A DATA FIRST_RESID 22 DATA SEQUENCE EAEIPREVIE RLARSQIHSI RDLQRLLEID SVXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XRRKRXIEEA VPAVcKTRTV IYEIPRSQVD PTSANFLIWP DATA SEQUENCE PCVEVKRcTG CcNTSSVKcQ PSRVHHRSVK VAKVEYVRKK PKLKEVQVRL DATA SEQUENCE EEHLEcAcA 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.600 176.600 -0.001 0.000 1.382 22 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 22 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 23 A N 1.797 124.616 122.820 -0.001 0.000 2.366 23 A HA 0.444 4.764 4.320 -0.000 0.000 0.272 23 A C 0.139 177.722 177.584 -0.001 0.000 1.135 23 A CA -0.041 51.996 52.037 -0.001 0.000 0.804 23 A CB 0.779 19.779 19.000 -0.001 0.000 1.064 23 A HN 0.399 nan 8.150 nan 0.000 0.499 24 E N 1.579 121.778 120.200 -0.001 0.000 3.592 24 E HA 0.551 4.901 4.350 -0.000 0.000 0.326 24 E C -0.813 175.786 176.600 -0.001 0.000 0.745 24 E CA -0.379 56.020 56.400 -0.001 0.000 1.407 24 E CB 0.448 30.147 29.700 -0.001 0.000 2.564 24 E HN 0.608 nan 8.360 nan 0.000 0.527 25 I N 2.122 122.691 120.570 -0.002 0.000 2.611 25 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 25 I C -2.633 173.482 176.117 -0.002 0.000 1.184 25 I CA -1.896 59.402 61.300 -0.002 0.000 1.054 25 I CB 1.963 39.961 38.000 -0.003 0.000 1.257 25 I HN 0.089 nan 8.210 nan 0.000 0.435 26 P HA 0.110 nan 4.420 nan 0.000 0.264 26 P C 0.502 177.801 177.300 -0.002 0.000 1.183 26 P CA -0.270 62.829 63.100 -0.002 0.000 0.763 26 P CB 0.553 32.252 31.700 -0.002 0.000 0.807 27 R N 1.784 122.283 120.500 -0.002 0.000 2.189 27 R HA -0.080 4.260 4.340 -0.000 0.000 0.218 27 R C 0.897 177.196 176.300 -0.003 0.000 1.074 27 R CA 1.022 57.121 56.100 -0.003 0.000 0.991 27 R CB -0.343 29.956 30.300 -0.002 0.000 0.883 27 R HN 0.368 nan 8.270 nan 0.000 0.457 28 E N 1.411 121.609 120.200 -0.002 0.000 2.051 28 E HA -0.062 4.288 4.350 -0.000 0.000 0.189 28 E C 2.107 178.706 176.600 -0.003 0.000 0.979 28 E CA 0.996 57.395 56.400 -0.002 0.000 0.803 28 E CB -0.265 29.434 29.700 -0.002 0.000 0.761 28 E HN 0.014 nan 8.360 nan 0.000 0.451 29 V N 1.696 121.608 119.914 -0.003 0.000 2.252 29 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 29 V C 2.132 178.223 176.094 -0.005 0.000 1.056 29 V CA 1.561 63.859 62.300 -0.003 0.000 1.022 29 V CB -0.579 31.242 31.823 -0.003 0.000 0.641 29 V HN 0.265 nan 8.190 nan 0.000 0.445 30 I N -0.063 120.504 120.570 -0.005 0.000 2.127 30 I HA -0.238 3.931 4.170 -0.000 0.000 0.241 30 I C 2.544 178.657 176.117 -0.007 0.000 1.075 30 I CA 1.777 63.073 61.300 -0.006 0.000 1.334 30 I CB -1.519 36.478 38.000 -0.006 0.000 1.040 30 I HN 0.340 nan 8.210 nan 0.000 0.405 31 E N 0.825 121.022 120.200 -0.006 0.000 2.033 31 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 31 E C 2.374 178.971 176.600 -0.006 0.000 1.011 31 E CA 1.480 57.877 56.400 -0.005 0.000 0.815 31 E CB -0.368 29.329 29.700 -0.004 0.000 0.755 31 E HN 0.273 nan 8.360 nan 0.000 0.451 32 R N 0.091 120.589 120.500 -0.004 0.000 2.119 32 R HA -0.168 4.172 4.340 -0.000 0.000 0.246 32 R C 2.248 178.544 176.300 -0.006 0.000 1.146 32 R CA 1.424 57.522 56.100 -0.004 0.000 0.962 32 R CB -0.335 29.964 30.300 -0.002 0.000 0.863 32 R HN 0.205 nan 8.270 nan 0.000 0.442 33 L N -0.357 120.861 121.223 -0.009 0.000 2.083 33 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 33 L C 2.651 179.510 176.870 -0.018 0.000 1.083 33 L CA 1.213 56.044 54.840 -0.014 0.000 0.752 33 L CB -0.706 41.344 42.059 -0.016 0.000 0.899 33 L HN 0.336 nan 8.230 nan 0.000 0.433 34 A N 1.627 124.439 122.820 -0.014 0.000 1.835 34 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 34 A C 2.043 179.620 177.584 -0.012 0.000 1.199 34 A CA 1.506 53.534 52.037 -0.014 0.000 0.615 34 A CB -0.640 18.354 19.000 -0.011 0.000 0.838 34 A HN 0.539 nan 8.150 nan 0.000 0.444 35 R N -0.192 120.304 120.500 -0.008 0.000 2.526 35 R HA 0.250 4.590 4.340 -0.000 0.000 0.223 35 R C 0.249 176.549 176.300 -0.001 0.000 1.250 35 R CA 0.751 56.849 56.100 -0.004 0.000 1.227 35 R CB -0.514 29.785 30.300 -0.002 0.000 1.109 35 R HN 0.271 nan 8.270 nan 0.000 0.499 36 S N -0.196 115.501 115.700 -0.005 0.000 2.704 36 S HA 0.302 4.772 4.470 -0.000 0.000 0.296 36 S C -1.363 173.232 174.600 -0.009 0.000 1.138 36 S CA -0.872 57.328 58.200 -0.000 0.000 0.875 36 S CB 1.677 64.876 63.200 -0.002 0.000 1.151 36 S HN 0.275 nan 8.310 nan 0.000 0.500 37 Q N 2.383 122.190 119.800 0.012 0.000 2.368 37 Q HA 0.442 4.782 4.340 -0.000 0.000 0.263 37 Q C -0.908 175.059 176.000 -0.056 0.000 1.009 37 Q CA -0.380 55.425 55.803 0.003 0.000 0.818 37 Q CB 1.210 30.054 28.738 0.176 0.000 1.239 37 Q HN 0.574 nan 8.270 nan 0.000 0.464 38 I N 2.628 123.042 120.570 -0.259 0.000 2.377 38 I HA 0.301 4.471 4.170 -0.000 0.000 0.293 38 I C 0.835 176.645 176.117 -0.512 0.000 0.987 38 I CA -0.449 60.718 61.300 -0.222 0.000 1.185 38 I CB 1.192 39.111 38.000 -0.136 0.000 1.341 38 I HN 0.619 nan 8.210 nan 0.000 0.455 39 H N 3.025 122.095 119.070 0.000 0.000 3.398 39 H HA 0.226 4.782 4.556 -0.000 0.000 0.260 39 H C 0.006 175.334 175.328 0.001 0.000 1.189 39 H CA 0.046 56.094 56.048 0.001 0.000 1.145 39 H CB 1.308 31.071 29.762 0.000 0.000 1.599 39 H HN 0.721 nan 8.280 nan 0.000 0.615 40 S N -0.728 115.010 115.700 0.064 0.000 2.611 40 S HA 0.228 4.697 4.470 -0.000 0.000 0.270 40 S C 0.551 175.163 174.600 0.020 0.000 1.131 40 S CA -0.749 57.476 58.200 0.041 0.000 0.826 40 S CB 0.574 63.805 63.200 0.051 0.000 1.095 40 S HN -0.002 nan 8.310 nan 0.000 0.461 41 I N 0.775 121.353 120.570 0.013 0.000 2.361 41 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 41 I C 2.843 178.967 176.117 0.011 0.000 1.133 41 I CA 1.575 62.879 61.300 0.007 0.000 1.413 41 I CB -0.382 37.621 38.000 0.006 0.000 1.073 41 I HN 0.786 nan 8.210 nan 0.000 0.424 42 R N 1.296 121.805 120.500 0.016 0.000 2.083 42 R HA -0.220 4.119 4.340 -0.000 0.000 0.237 42 R C 1.800 178.112 176.300 0.020 0.000 1.137 42 R CA 2.227 58.337 56.100 0.017 0.000 0.951 42 R CB -0.163 30.148 30.300 0.020 0.000 0.851 42 R HN 0.288 nan 8.270 nan 0.000 0.434 43 D N 0.504 120.922 120.400 0.029 0.000 2.084 43 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 43 D C 1.878 178.188 176.300 0.017 0.000 0.990 43 D CA 1.177 55.197 54.000 0.033 0.000 0.826 43 D CB -0.435 40.397 40.800 0.054 0.000 0.971 43 D HN 0.197 nan 8.370 nan 0.000 0.453 44 L N 0.604 121.832 121.223 0.007 0.000 2.021 44 L HA -0.338 4.002 4.340 -0.000 0.000 0.215 44 L C 2.268 179.140 176.870 0.003 0.000 1.074 44 L CA 1.767 56.607 54.840 -0.000 0.000 0.760 44 L CB -0.310 41.746 42.059 -0.005 0.000 0.889 44 L HN 0.164 nan 8.230 nan 0.000 0.433 45 Q N -0.890 118.913 119.800 0.005 0.000 2.061 45 Q HA -0.298 4.041 4.340 -0.000 0.000 0.204 45 Q C 2.242 178.246 176.000 0.006 0.000 0.984 45 Q CA 2.084 57.890 55.803 0.005 0.000 0.846 45 Q CB -0.306 28.436 28.738 0.006 0.000 0.902 45 Q HN 0.480 nan 8.270 nan 0.000 0.421 46 R N 0.985 121.490 120.500 0.009 0.000 2.070 46 R HA -0.108 4.232 4.340 -0.000 0.000 0.233 46 R C 2.167 178.472 176.300 0.009 0.000 1.137 46 R CA 1.071 57.177 56.100 0.010 0.000 0.945 46 R CB -0.410 29.898 30.300 0.014 0.000 0.845 46 R HN 0.271 nan 8.270 nan 0.000 0.430 47 L N 1.135 122.364 121.223 0.009 0.000 2.556 47 L HA -0.057 4.283 4.340 -0.000 0.000 0.230 47 L C -0.345 176.527 176.870 0.004 0.000 1.163 47 L CA 0.788 55.632 54.840 0.007 0.000 0.819 47 L CB 0.076 42.138 42.059 0.004 0.000 0.939 47 L HN 0.218 nan 8.230 nan 0.000 0.452 48 L N -1.031 120.194 121.223 0.003 0.000 2.431 48 L HA 0.346 4.686 4.340 -0.000 0.000 0.266 48 L C -0.792 176.080 176.870 0.003 0.000 0.978 48 L CA -0.923 53.918 54.840 0.002 0.000 0.822 48 L CB 1.852 43.912 42.059 0.000 0.000 1.310 48 L HN -0.227 nan 8.230 nan 0.000 0.409 49 E N 3.333 123.535 120.200 0.002 0.000 2.180 49 E HA 0.315 4.665 4.350 -0.000 0.000 0.283 49 E C 0.490 177.091 176.600 0.002 0.000 1.061 49 E CA -0.035 56.367 56.400 0.003 0.000 0.861 49 E CB 0.930 30.632 29.700 0.002 0.000 1.056 49 E HN 0.657 nan 8.360 nan 0.000 0.407 50 I N -1.914 118.657 120.570 0.002 0.000 4.676 50 I HA 0.287 4.457 4.170 -0.000 0.000 0.306 50 I C -0.201 175.918 176.117 0.002 0.000 1.178 50 I CA -0.495 60.807 61.300 0.002 0.000 1.335 50 I CB 0.421 38.422 38.000 0.002 0.000 1.541 50 I HN 0.168 nan 8.210 nan 0.000 0.469 51 D N 2.228 122.629 120.400 0.003 0.000 3.455 51 D HA -0.185 4.455 4.640 -0.000 0.000 0.216 51 D C 0.081 176.383 176.300 0.003 0.000 1.510 51 D CA 1.791 55.792 54.000 0.003 0.000 1.128 51 D CB -0.817 39.984 40.800 0.002 0.000 0.680 51 D HN 0.634 nan 8.370 nan 0.000 0.828 52 S N 0.071 115.772 115.700 0.002 0.000 2.575 52 S HA 0.436 4.906 4.470 -0.000 0.000 0.295 52 S C 0.482 175.083 174.600 0.002 0.000 1.267 52 S CA 0.140 58.341 58.200 0.002 0.000 1.074 52 S CB 1.002 64.203 63.200 0.002 0.000 0.829 52 S HN 1.112 nan 8.310 nan 0.000 0.497 84 R N 0.433 120.934 120.500 0.002 0.000 2.100 84 R HA 0.041 4.381 4.340 -0.000 0.000 0.147 84 R C -1.401 174.901 176.300 0.002 0.000 0.827 84 R CA -0.004 56.097 56.100 0.002 0.000 0.681 84 R CB -0.412 29.889 30.300 0.002 0.000 1.298 84 R HN 0.521 nan 8.270 nan 0.000 0.368 85 K N 1.425 121.826 120.400 0.002 0.000 2.414 85 K HA 0.194 4.514 4.320 -0.000 0.000 0.272 85 K C 0.515 177.117 176.600 0.003 0.000 0.993 85 K CA -0.249 56.039 56.287 0.002 0.000 0.964 85 K CB 0.539 33.041 32.500 0.002 0.000 0.925 85 K HN 0.140 nan 8.250 nan 0.000 0.487 89 E N 5.952 126.155 120.200 0.004 0.000 2.383 89 E HA 0.218 4.568 4.350 -0.000 0.000 0.264 89 E C -0.377 176.226 176.600 0.006 0.000 1.050 89 E CA -0.227 56.176 56.400 0.005 0.000 0.896 89 E CB 1.720 31.424 29.700 0.005 0.000 0.982 89 E HN 0.575 nan 8.360 nan 0.000 0.424 90 E N 1.463 121.668 120.200 0.007 0.000 2.331 90 E HA 0.319 4.669 4.350 -0.000 0.000 0.272 90 E C -0.856 175.748 176.600 0.007 0.000 1.036 90 E CA -0.577 55.827 56.400 0.007 0.000 0.864 90 E CB 1.098 30.803 29.700 0.009 0.000 1.035 90 E HN 0.624 nan 8.360 nan 0.000 0.408 91 A N 3.239 126.062 122.820 0.005 0.000 2.477 91 A HA 0.232 4.552 4.320 -0.000 0.000 0.246 91 A C -0.392 177.195 177.584 0.005 0.000 1.078 91 A CA -0.407 51.632 52.037 0.004 0.000 0.770 91 A CB 0.427 19.428 19.000 0.001 0.000 1.011 91 A HN 0.394 nan 8.150 nan 0.000 0.494 92 V N 5.799 125.717 119.914 0.007 0.000 2.370 92 V HA 0.340 4.460 4.120 -0.000 0.000 0.279 92 V C -1.567 174.529 176.094 0.004 0.000 1.029 92 V CA -1.195 61.111 62.300 0.009 0.000 0.870 92 V CB 0.929 32.760 31.823 0.014 0.000 0.984 92 V HN 0.974 nan 8.190 nan 0.000 0.451 93 P HA 0.229 nan 4.420 nan 0.000 0.265 93 P C -0.434 176.862 177.300 -0.005 0.000 1.193 93 P CA -0.112 62.980 63.100 -0.013 0.000 0.765 93 P CB 0.988 32.667 31.700 -0.035 0.000 0.823 94 A N 4.054 126.870 122.820 -0.005 0.000 2.376 94 A HA 0.325 4.645 4.320 -0.000 0.000 0.298 94 A C 0.525 178.108 177.584 -0.002 0.000 1.271 94 A CA -0.636 51.401 52.037 -0.000 0.000 0.926 94 A CB -0.294 18.706 19.000 0.001 0.000 1.141 94 A HN 0.437 nan 8.150 nan 0.000 0.539 95 V N 2.234 122.150 119.914 0.003 0.000 2.901 95 V HA -0.064 4.056 4.120 -0.000 0.000 0.307 95 V C 1.183 177.280 176.094 0.005 0.000 1.084 95 V CA -0.219 62.083 62.300 0.003 0.000 1.184 95 V CB 0.809 32.642 31.823 0.016 0.000 0.941 95 V HN 0.954 nan 8.190 nan 0.000 0.493 96 c N 7.809 126.410 118.600 0.002 0.000 2.492 96 c HA 0.529 5.098 4.570 -0.000 0.000 0.362 96 c C 0.354 174.451 174.090 0.012 0.000 1.207 96 c CA -0.483 55.850 56.329 0.006 0.000 1.626 96 c CB -2.376 40.134 42.510 0.000 0.000 2.239 96 c HN 1.077 nan 8.230 nan 0.000 0.547 97 K N 2.874 123.284 120.400 0.018 0.000 2.454 97 K HA 0.496 4.816 4.320 -0.000 0.000 0.279 97 K C -0.798 175.821 176.600 0.030 0.000 1.020 97 K CA -0.708 55.592 56.287 0.022 0.000 0.850 97 K CB 0.623 33.133 32.500 0.018 0.000 1.529 97 K HN 0.191 nan 8.250 nan 0.000 0.390 98 T N 0.533 115.106 114.554 0.030 0.000 2.856 98 T HA 0.437 4.787 4.350 -0.000 0.000 0.292 98 T C -0.937 173.772 174.700 0.016 0.000 0.980 98 T CA -0.371 61.748 62.100 0.033 0.000 1.091 98 T CB 0.145 69.034 68.868 0.036 0.000 0.936 98 T HN 0.415 nan 8.240 nan 0.000 0.503 99 R N 1.174 121.678 120.500 0.006 0.000 2.739 99 R HA 0.448 4.788 4.340 -0.000 0.000 0.271 99 R C -0.612 175.679 176.300 -0.014 0.000 1.010 99 R CA -0.947 55.152 56.100 -0.001 0.000 0.897 99 R CB 1.662 31.963 30.300 0.001 0.000 1.236 99 R HN 0.672 nan 8.270 nan 0.000 0.466 100 T N -0.561 113.986 114.554 -0.013 0.000 2.856 100 T HA 0.509 4.859 4.350 -0.000 0.000 0.292 100 T C 0.197 174.885 174.700 -0.019 0.000 0.980 100 T CA -0.495 61.593 62.100 -0.020 0.000 1.091 100 T CB 0.824 69.684 68.868 -0.013 0.000 0.936 100 T HN 0.401 nan 8.240 nan 0.000 0.503 101 V N 1.983 121.881 119.914 -0.027 0.000 3.102 101 V HA 0.732 4.852 4.120 -0.000 0.000 0.312 101 V C -0.859 175.235 176.094 0.000 0.000 1.135 101 V CA -1.404 60.887 62.300 -0.015 0.000 1.022 101 V CB 1.780 33.589 31.823 -0.025 0.000 1.056 101 V HN 0.811 nan 8.190 nan 0.000 0.436 102 I N 2.592 123.172 120.570 0.016 0.000 2.385 102 I HA 0.439 4.609 4.170 -0.000 0.000 0.294 102 I C -0.725 175.448 176.117 0.092 0.000 0.988 102 I CA -0.443 60.876 61.300 0.032 0.000 1.265 102 I CB 1.020 39.023 38.000 0.005 0.000 1.388 102 I HN 0.906 nan 8.210 nan 0.000 0.480 103 Y N 5.684 125.947 120.300 -0.061 0.000 2.328 103 Y HA 0.394 4.943 4.550 -0.000 0.000 0.336 103 Y C 0.073 175.938 175.900 -0.059 0.000 0.960 103 Y CA -0.845 57.221 58.100 -0.057 0.000 1.134 103 Y CB 1.023 39.445 38.460 -0.064 0.000 1.166 103 Y HN 0.585 nan 8.280 nan 0.000 0.464 104 E N 5.715 125.696 120.200 -0.365 0.000 2.331 104 E HA 0.237 4.587 4.350 -0.000 0.000 0.272 104 E C -0.507 175.634 176.600 -0.764 0.000 1.036 104 E CA -0.690 55.467 56.400 -0.406 0.000 0.864 104 E CB 1.163 30.732 29.700 -0.219 0.000 1.035 104 E HN 0.523 nan 8.360 nan 0.000 0.408 105 I N 4.312 124.568 120.570 -0.523 0.000 2.436 105 I HA 0.104 4.274 4.170 -0.000 0.000 0.289 105 I C -2.064 173.879 176.117 -0.290 0.000 1.083 105 I CA -2.385 58.627 61.300 -0.479 0.000 1.372 105 I CB -0.417 37.436 38.000 -0.245 0.000 1.408 105 I HN 0.119 nan 8.210 nan 0.000 0.516 106 P HA 0.123 nan 4.420 nan 0.000 0.261 106 P C 0.917 178.211 177.300 -0.009 0.000 1.203 106 P CA -0.028 63.024 63.100 -0.080 0.000 0.767 106 P CB 0.481 32.184 31.700 0.005 0.000 0.785 107 R N 2.525 123.038 120.500 0.022 0.000 2.081 107 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 107 R C 1.762 178.151 176.300 0.148 0.000 1.131 107 R CA 2.039 58.208 56.100 0.114 0.000 0.960 107 R CB -0.297 30.047 30.300 0.074 0.000 0.856 107 R HN 0.516 nan 8.270 nan 0.000 0.436 108 S N 0.077 115.827 115.700 0.083 0.000 2.442 108 S HA -0.200 4.270 4.470 -0.000 0.000 0.236 108 S C 1.732 176.374 174.600 0.070 0.000 1.007 108 S CA 1.003 59.250 58.200 0.077 0.000 0.965 108 S CB -0.158 63.070 63.200 0.047 0.000 0.773 108 S HN 0.429 nan 8.310 nan 0.000 0.504 109 Q N 0.732 120.567 119.800 0.058 0.000 2.488 109 Q HA 0.046 4.386 4.340 -0.000 0.000 0.211 109 Q C 1.305 177.318 176.000 0.021 0.000 0.967 109 Q CA 0.639 56.466 55.803 0.039 0.000 0.926 109 Q CB -0.015 28.747 28.738 0.039 0.000 0.992 109 Q HN 0.529 nan 8.270 nan 0.000 0.506 110 V N -0.775 119.161 119.914 0.036 0.000 2.721 110 V HA 0.141 4.261 4.120 -0.000 0.000 0.236 110 V C 0.032 176.115 176.094 -0.018 0.000 1.116 110 V CA 0.695 62.964 62.300 -0.051 0.000 1.148 110 V CB 0.659 32.375 31.823 -0.178 0.000 0.886 110 V HN 0.238 nan 8.190 nan 0.000 0.490 111 D N -1.150 119.332 120.400 0.137 0.000 2.365 111 D HA 0.332 4.972 4.640 -0.000 0.000 0.235 111 D C -2.324 174.088 176.300 0.187 0.000 1.368 111 D CA -1.333 52.771 54.000 0.173 0.000 1.001 111 D CB 2.241 43.192 40.800 0.251 0.000 1.364 111 D HN -0.053 nan 8.370 nan 0.000 0.577 112 P HA -0.099 nan 4.420 nan 0.000 0.217 112 P C 1.002 178.341 177.300 0.065 0.000 1.150 112 P CA 1.278 64.422 63.100 0.072 0.000 0.832 112 P CB 0.346 32.075 31.700 0.048 0.000 0.787 113 T N -1.670 112.928 114.554 0.073 0.000 2.559 113 T HA -0.090 4.260 4.350 -0.000 0.000 0.251 113 T C 1.164 175.902 174.700 0.064 0.000 1.122 113 T CA 0.737 62.873 62.100 0.060 0.000 1.231 113 T CB -1.217 67.687 68.868 0.060 0.000 0.881 113 T HN 0.021 nan 8.240 nan 0.000 0.397 114 S N 0.843 116.608 115.700 0.109 0.000 2.549 114 S HA 0.430 4.900 4.470 -0.000 0.000 0.286 114 S C 0.704 175.308 174.600 0.006 0.000 1.314 114 S CA -0.205 58.059 58.200 0.106 0.000 1.062 114 S CB 0.446 63.778 63.200 0.219 0.000 0.865 114 S HN 0.605 nan 8.310 nan 0.000 0.498 115 A N 4.459 127.197 122.820 -0.137 0.000 2.508 115 A HA 0.348 4.668 4.320 -0.000 0.000 0.257 115 A C 0.577 177.899 177.584 -0.437 0.000 1.226 115 A CA -0.343 51.492 52.037 -0.336 0.000 0.947 115 A CB -0.017 18.868 19.000 -0.191 0.000 1.079 115 A HN 0.680 nan 8.150 nan 0.000 0.531 116 N N 1.106 119.641 118.700 -0.274 0.000 3.234 116 N HA 0.484 5.224 4.740 -0.000 0.000 0.272 116 N C -1.098 174.398 175.510 -0.025 0.000 1.254 116 N CA -0.176 52.779 53.050 -0.157 0.000 1.087 116 N CB -0.325 38.141 38.487 -0.035 0.000 1.356 116 N HN 0.402 nan 8.380 nan 0.000 0.511 117 F N -0.643 119.306 119.950 -0.002 0.000 3.122 117 F HA 0.581 5.108 4.527 0.000 0.000 0.325 117 F C -2.042 173.764 175.800 0.010 0.000 1.162 117 F CA -1.357 56.650 58.000 0.012 0.000 0.876 117 F CB 0.997 40.015 39.000 0.030 0.000 1.429 117 F HN -0.127 nan 8.300 nan 0.000 0.484 118 L N 2.745 124.296 121.223 0.546 0.000 2.422 118 L HA 0.724 5.064 4.340 -0.000 0.000 0.264 118 L C -1.303 175.774 176.870 0.346 0.000 0.984 118 L CA -1.112 53.949 54.840 0.368 0.000 0.819 118 L CB 1.940 44.119 42.059 0.199 0.000 1.330 118 L HN 0.754 nan 8.230 nan 0.000 0.410 119 I N 0.671 121.405 120.570 0.273 0.000 2.404 119 I HA 0.488 4.658 4.170 -0.000 0.000 0.293 119 I C -1.642 174.559 176.117 0.142 0.000 0.992 119 I CA -0.651 60.739 61.300 0.151 0.000 1.149 119 I CB 0.997 39.047 38.000 0.084 0.000 1.315 119 I HN 0.826 nan 8.210 nan 0.000 0.446 120 W N 9.081 130.391 121.300 0.018 0.000 2.900 120 W HA 0.654 5.313 4.660 -0.000 0.000 0.336 120 W C -2.676 173.844 176.519 0.002 0.000 1.064 120 W CA -1.527 55.824 57.345 0.011 0.000 1.237 120 W CB 2.202 31.673 29.460 0.017 0.000 1.391 120 W HN 0.411 nan 8.180 nan 0.000 0.468 121 P HA 0.186 nan 4.420 nan 0.000 0.278 121 P C -2.107 174.798 177.300 -0.659 0.000 1.238 121 P CA -1.021 61.125 63.100 -1.589 0.000 0.794 121 P CB 1.790 32.645 31.700 -1.408 0.000 0.955 122 P HA 0.023 nan 4.420 nan 0.000 0.229 122 P C -0.214 176.942 177.300 -0.240 0.000 1.160 122 P CA 0.505 63.457 63.100 -0.246 0.000 0.777 122 P CB 0.311 31.928 31.700 -0.139 0.000 0.814 123 C N -0.362 118.780 119.300 -0.263 0.000 3.086 123 C HA 0.661 5.121 4.460 -0.000 0.000 0.311 123 C C -0.156 174.727 174.990 -0.177 0.000 1.260 123 C CA -0.704 58.193 59.018 -0.202 0.000 1.426 123 C CB 1.940 29.597 27.740 -0.138 0.000 1.826 123 C HN 0.171 nan 8.230 nan 0.000 0.474 124 V N -1.059 118.798 119.914 -0.095 0.000 3.114 124 V HA 0.717 4.836 4.120 -0.000 0.000 0.308 124 V C -1.013 175.082 176.094 0.002 0.000 1.168 124 V CA -0.609 61.660 62.300 -0.052 0.000 1.015 124 V CB 1.850 33.659 31.823 -0.023 0.000 1.050 124 V HN 0.911 nan 8.190 nan 0.000 0.433 125 E N 1.474 121.668 120.200 -0.010 0.000 2.266 125 E HA 0.695 5.045 4.350 -0.000 0.000 0.277 125 E C -0.857 175.737 176.600 -0.009 0.000 1.018 125 E CA -0.731 55.666 56.400 -0.005 0.000 0.840 125 E CB 2.096 31.790 29.700 -0.011 0.000 1.082 125 E HN 1.037 nan 8.360 nan 0.000 0.395 126 V N -0.636 119.262 119.914 -0.026 0.000 2.851 126 V HA 0.392 4.512 4.120 -0.000 0.000 0.307 126 V C -0.800 175.243 176.094 -0.086 0.000 1.129 126 V CA -1.378 60.882 62.300 -0.066 0.000 0.932 126 V CB 1.781 33.535 31.823 -0.114 0.000 1.024 126 V HN 0.428 nan 8.190 nan 0.000 0.426 127 K N 3.729 124.080 120.400 -0.083 0.000 2.350 127 K HA 0.614 4.934 4.320 -0.000 0.000 0.279 127 K C -0.385 176.122 176.600 -0.155 0.000 1.027 127 K CA -0.154 56.089 56.287 -0.074 0.000 0.969 127 K CB 0.795 33.279 32.500 -0.027 0.000 0.954 127 K HN 0.699 nan 8.250 nan 0.000 0.474 128 R N 0.512 120.936 120.500 -0.126 0.000 2.764 128 R HA 0.306 4.646 4.340 -0.000 0.000 0.270 128 R C -0.930 175.390 176.300 0.033 0.000 1.014 128 R CA -0.708 55.277 56.100 -0.192 0.000 0.904 128 R CB 0.928 31.083 30.300 -0.242 0.000 1.236 128 R HN 0.592 nan 8.270 nan 0.000 0.466 129 c N 2.236 120.981 118.600 0.240 0.000 2.555 129 c HA 0.496 5.066 4.570 -0.000 0.000 0.385 129 c C 0.820 174.963 174.090 0.089 0.000 1.296 129 c CA -0.031 56.401 56.329 0.173 0.000 1.757 129 c CB -0.701 41.920 42.510 0.185 0.000 2.445 129 c HN 0.688 nan 8.230 nan 0.000 0.571 130 T N 0.891 115.473 114.554 0.047 0.000 2.896 130 T HA 0.913 5.263 4.350 -0.000 0.000 0.297 130 T C -0.212 174.499 174.700 0.019 0.000 1.108 130 T CA 0.231 62.347 62.100 0.026 0.000 1.004 130 T CB 1.882 70.758 68.868 0.013 0.000 1.159 130 T HN 1.794 nan 8.240 nan 0.000 0.499 131 G N -0.564 108.243 108.800 0.012 0.000 2.384 131 G HA2 0.313 4.273 3.960 -0.000 0.000 0.668 131 G HA3 0.313 4.273 3.960 -0.000 0.000 0.668 131 G C -0.847 174.055 174.900 0.003 0.000 1.280 131 G CA -0.441 44.663 45.100 0.006 0.000 0.992 131 G HN 1.242 nan 8.290 nan 0.000 0.512 132 C N -1.234 118.063 119.300 -0.004 0.000 3.080 132 C HA 0.832 5.291 4.460 -0.000 0.000 0.307 132 C C 0.741 175.722 174.990 -0.016 0.000 1.311 132 C CA -0.363 58.650 59.018 -0.008 0.000 1.533 132 C CB 1.160 28.894 27.740 -0.009 0.000 1.970 132 C HN 1.084 nan 8.230 nan 0.000 0.467 133 c N 1.382 119.971 118.600 -0.018 0.000 2.345 133 c HA 0.312 4.881 4.570 -0.000 0.000 0.370 133 c C 1.754 175.826 174.090 -0.031 0.000 1.209 133 c CA -0.542 55.772 56.329 -0.025 0.000 2.133 133 c CB 0.505 43.003 42.510 -0.020 0.000 2.293 133 c HN 0.922 nan 8.230 nan 0.000 0.544 134 N N 0.917 119.593 118.700 -0.040 0.000 2.334 134 N HA -0.097 4.643 4.740 -0.000 0.000 0.187 134 N C 0.720 176.213 175.510 -0.028 0.000 1.016 134 N CA 1.369 54.394 53.050 -0.042 0.000 0.879 134 N CB -0.438 38.019 38.487 -0.050 0.000 0.965 134 N HN 0.924 nan 8.380 nan 0.000 0.438 135 T N -4.413 110.128 114.554 -0.022 0.000 2.907 135 T HA 0.459 4.809 4.350 -0.000 0.000 0.290 135 T C 0.819 175.511 174.700 -0.013 0.000 1.066 135 T CA -0.814 61.276 62.100 -0.016 0.000 1.012 135 T CB 1.834 70.694 68.868 -0.014 0.000 1.184 135 T HN -0.205 nan 8.240 nan 0.000 0.522 136 S N 0.465 116.160 115.700 -0.010 0.000 2.501 136 S HA 0.007 4.477 4.470 -0.000 0.000 0.220 136 S C 2.128 176.724 174.600 -0.006 0.000 0.997 136 S CA 0.557 58.753 58.200 -0.007 0.000 0.919 136 S CB -0.344 62.853 63.200 -0.005 0.000 0.778 136 S HN 0.902 nan 8.310 nan 0.000 0.523 137 S N 0.827 116.523 115.700 -0.007 0.000 2.515 137 S HA 0.065 4.535 4.470 -0.000 0.000 0.231 137 S C 0.540 175.136 174.600 -0.007 0.000 0.987 137 S CA -0.066 58.130 58.200 -0.006 0.000 0.936 137 S CB -0.300 62.897 63.200 -0.006 0.000 0.766 137 S HN 0.168 nan 8.310 nan 0.000 0.528 138 V N 1.522 121.431 119.914 -0.008 0.000 2.555 138 V HA 0.604 4.724 4.120 -0.000 0.000 0.302 138 V C -0.740 175.349 176.094 -0.009 0.000 1.038 138 V CA -0.928 61.367 62.300 -0.009 0.000 0.887 138 V CB 1.887 33.703 31.823 -0.011 0.000 0.991 138 V HN 0.142 nan 8.190 nan 0.000 0.434 139 K N 1.840 122.235 120.400 -0.008 0.000 2.259 139 K HA 0.530 4.850 4.320 -0.000 0.000 0.249 139 K C -0.657 175.938 176.600 -0.009 0.000 0.942 139 K CA -0.398 55.886 56.287 -0.006 0.000 0.816 139 K CB 1.675 34.173 32.500 -0.004 0.000 1.155 139 K HN 0.697 nan 8.250 nan 0.000 0.428 140 c N 3.617 122.214 118.600 -0.004 0.000 2.610 140 c HA 0.145 4.715 4.570 -0.000 0.000 0.382 140 c C -0.524 173.560 174.090 -0.010 0.000 1.287 140 c CA -0.115 56.212 56.329 -0.003 0.000 1.640 140 c CB -1.293 41.222 42.510 0.009 0.000 2.335 140 c HN 0.477 nan 8.230 nan 0.000 0.577 141 Q N 7.163 126.944 119.800 -0.032 0.000 2.257 141 Q HA 0.537 4.877 4.340 -0.000 0.000 0.262 141 Q C -2.369 173.561 176.000 -0.117 0.000 0.997 141 Q CA -1.924 53.837 55.803 -0.069 0.000 0.873 141 Q CB 1.899 30.601 28.738 -0.060 0.000 1.312 141 Q HN 0.572 nan 8.270 nan 0.000 0.450 142 P HA 0.101 nan 4.420 nan 0.000 0.284 142 P C -0.045 177.140 177.300 -0.192 0.000 1.253 142 P CA -0.140 62.766 63.100 -0.323 0.000 0.800 142 P CB 1.024 32.194 31.700 -0.882 0.000 0.961 143 S N 2.387 118.013 115.700 -0.122 0.000 2.523 143 S HA 0.235 4.705 4.470 -0.000 0.000 0.217 143 S C 0.574 175.134 174.600 -0.066 0.000 0.996 143 S CA -0.366 57.787 58.200 -0.077 0.000 0.921 143 S CB 0.064 63.235 63.200 -0.049 0.000 0.829 143 S HN 0.444 nan 8.310 nan 0.000 0.495 144 R N 0.968 121.422 120.500 -0.077 0.000 2.510 144 R HA 0.588 4.928 4.340 -0.000 0.000 0.287 144 R C -1.701 174.572 176.300 -0.044 0.000 1.084 144 R CA -0.547 55.525 56.100 -0.046 0.000 0.934 144 R CB 2.387 32.672 30.300 -0.025 0.000 1.201 144 R HN 0.218 nan 8.270 nan 0.000 0.431 145 V N 0.408 120.299 119.914 -0.040 0.000 2.735 145 V HA 0.604 4.724 4.120 -0.000 0.000 0.310 145 V C -1.391 174.672 176.094 -0.050 0.000 1.061 145 V CA -0.608 61.667 62.300 -0.043 0.000 0.913 145 V CB 1.938 33.690 31.823 -0.117 0.000 1.005 145 V HN 0.859 nan 8.190 nan 0.000 0.428 146 H N 3.514 122.462 119.070 -0.203 0.000 2.589 146 H HA 0.627 5.183 4.556 -0.000 0.000 0.335 146 H C -1.174 174.002 175.328 -0.255 0.000 1.019 146 H CA -0.653 55.296 56.048 -0.165 0.000 1.213 146 H CB 1.020 30.738 29.762 -0.072 0.000 1.472 146 H HN 0.946 nan 8.280 nan 0.000 0.508 147 H N 4.891 123.976 119.070 0.026 0.000 2.556 147 H HA 0.447 5.003 4.556 -0.000 0.000 0.310 147 H C 0.298 175.453 175.328 -0.290 0.000 1.057 147 H CA -0.631 55.334 56.048 -0.139 0.000 1.264 147 H CB 0.891 30.638 29.762 -0.025 0.000 1.404 147 H HN 0.672 nan 8.280 nan 0.000 0.462 148 R N 1.139 121.480 120.500 -0.264 0.000 2.869 148 R HA 0.791 5.131 4.340 -0.000 0.000 0.263 148 R C -1.245 175.003 176.300 -0.087 0.000 1.066 148 R CA -1.085 54.886 56.100 -0.215 0.000 0.960 148 R CB 1.529 31.599 30.300 -0.383 0.000 1.221 148 R HN 0.378 nan 8.270 nan 0.000 0.474 149 S N -0.121 115.553 115.700 -0.043 0.000 2.568 149 S HA 0.704 5.174 4.470 -0.000 0.000 0.293 149 S C -0.909 173.686 174.600 -0.008 0.000 1.089 149 S CA -0.596 57.596 58.200 -0.015 0.000 0.945 149 S CB 2.009 65.209 63.200 0.000 0.000 1.077 149 S HN 0.628 nan 8.310 nan 0.000 0.485 150 V N -0.170 119.744 119.914 0.000 0.000 3.087 150 V HA 0.755 4.875 4.120 -0.000 0.000 0.306 150 V C -1.405 174.692 176.094 0.005 0.000 1.187 150 V CA -1.433 60.869 62.300 0.003 0.000 0.999 150 V CB 1.765 33.587 31.823 -0.001 0.000 1.049 150 V HN 0.925 nan 8.190 nan 0.000 0.431 151 K N 2.485 122.890 120.400 0.009 0.000 2.138 151 K HA 0.881 5.201 4.320 -0.000 0.000 0.263 151 K C -0.428 176.179 176.600 0.011 0.000 0.965 151 K CA -0.632 55.661 56.287 0.010 0.000 0.868 151 K CB 2.047 34.558 32.500 0.018 0.000 1.083 151 K HN 1.320 nan 8.250 nan 0.000 0.443 152 V N -1.610 118.306 119.914 0.003 0.000 3.046 152 V HA 0.872 4.991 4.120 -0.000 0.000 0.316 152 V C -0.537 175.582 176.094 0.040 0.000 1.104 152 V CA -1.146 61.159 62.300 0.008 0.000 1.006 152 V CB 1.499 33.294 31.823 -0.047 0.000 1.058 152 V HN 0.988 nan 8.190 nan 0.000 0.440 153 A N 1.748 124.630 122.820 0.103 0.000 2.306 153 A HA 0.718 5.038 4.320 -0.000 0.000 0.314 153 A C -0.140 177.479 177.584 0.058 0.000 1.164 153 A CA -0.673 51.425 52.037 0.102 0.000 0.822 153 A CB 0.909 20.018 19.000 0.181 0.000 1.130 153 A HN 0.995 nan 8.150 nan 0.000 0.496 154 K N 2.541 122.937 120.400 -0.006 0.000 2.339 154 K HA 0.558 4.878 4.320 -0.000 0.000 0.264 154 K C -1.654 174.944 176.600 -0.003 0.000 0.986 154 K CA -0.344 55.887 56.287 -0.093 0.000 0.866 154 K CB 1.158 33.512 32.500 -0.243 0.000 1.103 154 K HN 0.425 nan 8.250 nan 0.000 0.441 155 V N 5.495 125.462 119.914 0.088 0.000 2.384 155 V HA 0.352 4.472 4.120 -0.000 0.000 0.287 155 V C -0.192 176.037 176.094 0.225 0.000 1.020 155 V CA -0.603 61.788 62.300 0.152 0.000 0.850 155 V CB 1.206 33.132 31.823 0.172 0.000 0.987 155 V HN 0.914 nan 8.190 nan 0.000 0.436 156 E N 4.337 124.679 120.200 0.238 0.000 2.445 156 E HA 0.438 4.788 4.350 -0.000 0.000 0.273 156 E C -1.858 175.012 176.600 0.451 0.000 0.961 156 E CA -0.964 55.613 56.400 0.296 0.000 0.807 156 E CB 2.523 32.360 29.700 0.228 0.000 1.362 156 E HN 0.530 nan 8.360 nan 0.000 0.453 157 Y N 0.976 121.312 120.300 0.060 0.000 2.555 157 Y HA 0.204 4.754 4.550 -0.000 0.000 0.326 157 Y C 1.035 176.955 175.900 0.033 0.000 0.984 157 Y CA -0.833 57.290 58.100 0.038 0.000 1.298 157 Y CB 1.629 40.107 38.460 0.031 0.000 1.094 157 Y HN 0.256 nan 8.280 nan 0.000 0.500 158 V N 2.368 122.338 119.914 0.094 0.000 2.239 158 V HA -0.148 3.972 4.120 -0.000 0.000 0.242 158 V C 1.357 177.475 176.094 0.040 0.000 1.038 158 V CA 1.311 63.645 62.300 0.058 0.000 1.002 158 V CB -0.366 31.470 31.823 0.022 0.000 0.641 158 V HN 0.564 nan 8.190 nan 0.000 0.449 159 R N 0.745 121.240 120.500 -0.008 0.000 2.527 159 R HA 0.350 4.690 4.340 -0.000 0.000 0.243 159 R C 0.661 176.954 176.300 -0.011 0.000 1.206 159 R CA -0.699 55.393 56.100 -0.014 0.000 1.134 159 R CB -0.145 30.128 30.300 -0.046 0.000 1.347 159 R HN 0.236 nan 8.270 nan 0.000 0.580 160 K N 0.935 121.335 120.400 0.000 0.000 2.743 160 K HA 0.061 4.381 4.320 -0.000 0.000 0.219 160 K C 0.013 176.542 176.600 -0.119 0.000 1.003 160 K CA 0.548 56.870 56.287 0.057 0.000 1.156 160 K CB -0.041 32.500 32.500 0.068 0.000 0.932 160 K HN 0.143 nan 8.250 nan 0.000 0.490 161 K N 1.268 121.459 120.400 -0.349 0.000 2.281 161 K HA 0.295 4.615 4.320 -0.000 0.000 0.242 161 K C -2.681 173.295 176.600 -1.040 0.000 0.971 161 K CA -2.358 53.579 56.287 -0.584 0.000 0.834 161 K CB 1.661 33.996 32.500 -0.276 0.000 1.181 161 K HN -0.145 nan 8.250 nan 0.000 0.435 162 P HA 0.050 nan 4.420 nan 0.000 0.271 162 P C -1.266 175.917 177.300 -0.194 0.000 1.233 162 P CA -0.023 62.764 63.100 -0.522 0.000 0.764 162 P CB 0.623 32.214 31.700 -0.182 0.000 0.825 163 K N 3.896 124.260 120.400 -0.060 0.000 2.324 163 K HA 0.573 4.893 4.320 -0.000 0.000 0.253 163 K C -0.636 175.988 176.600 0.039 0.000 0.932 163 K CA -0.952 55.328 56.287 -0.012 0.000 0.799 163 K CB 2.740 35.240 32.500 -0.000 0.000 1.154 163 K HN 0.510 nan 8.250 nan 0.000 0.425 164 L N 2.618 123.853 121.223 0.020 0.000 2.441 164 L HA 0.404 4.744 4.340 -0.000 0.000 0.270 164 L C -1.270 175.606 176.870 0.011 0.000 0.973 164 L CA -0.545 54.312 54.840 0.029 0.000 0.842 164 L CB 1.307 43.387 42.059 0.035 0.000 1.239 164 L HN 0.631 nan 8.230 nan 0.000 0.406 165 K N 3.280 123.679 120.400 -0.001 0.000 2.345 165 K HA 0.537 4.856 4.320 -0.000 0.000 0.255 165 K C -1.076 175.515 176.600 -0.015 0.000 0.934 165 K CA -0.747 55.533 56.287 -0.012 0.000 0.801 165 K CB 2.117 34.602 32.500 -0.026 0.000 1.137 165 K HN 0.456 nan 8.250 nan 0.000 0.424 166 E N 2.060 122.257 120.200 -0.004 0.000 2.316 166 E HA 0.162 4.512 4.350 -0.000 0.000 0.275 166 E C -0.661 175.929 176.600 -0.017 0.000 1.029 166 E CA -0.676 55.724 56.400 0.001 0.000 0.871 166 E CB 1.510 31.218 29.700 0.014 0.000 1.022 166 E HN 0.282 nan 8.360 nan 0.000 0.418 167 V N 3.207 123.106 119.914 -0.024 0.000 2.555 167 V HA 0.129 4.249 4.120 -0.000 0.000 0.302 167 V C -0.096 175.987 176.094 -0.019 0.000 1.038 167 V CA -0.790 61.489 62.300 -0.035 0.000 0.887 167 V CB 1.782 33.564 31.823 -0.069 0.000 0.991 167 V HN 0.655 nan 8.190 nan 0.000 0.434 168 Q N 2.599 122.391 119.800 -0.013 0.000 2.288 168 Q HA 0.588 4.928 4.340 -0.000 0.000 0.254 168 Q C -1.459 174.542 176.000 0.002 0.000 0.932 168 Q CA -0.213 55.589 55.803 -0.003 0.000 0.902 168 Q CB 1.611 30.349 28.738 -0.001 0.000 1.203 168 Q HN 0.605 nan 8.270 nan 0.000 0.415 169 V N 4.314 124.236 119.914 0.013 0.000 2.735 169 V HA 0.476 4.596 4.120 -0.000 0.000 0.310 169 V C -0.314 175.807 176.094 0.046 0.000 1.061 169 V CA -0.961 61.361 62.300 0.037 0.000 0.913 169 V CB 1.935 33.787 31.823 0.047 0.000 1.005 169 V HN 0.771 nan 8.190 nan 0.000 0.428 170 R N 3.479 124.016 120.500 0.061 0.000 2.221 170 R HA 0.632 4.971 4.340 -0.000 0.000 0.327 170 R C -1.196 175.115 176.300 0.018 0.000 1.033 170 R CA -0.300 55.820 56.100 0.034 0.000 0.887 170 R CB 1.034 31.349 30.300 0.025 0.000 1.057 170 R HN 0.578 nan 8.270 nan 0.000 0.455 171 L N 1.873 123.072 121.223 -0.041 0.000 2.333 171 L HA 0.488 4.828 4.340 -0.000 0.000 0.269 171 L C 0.053 176.825 176.870 -0.164 0.000 1.010 171 L CA -0.720 54.035 54.840 -0.142 0.000 0.818 171 L CB 2.003 43.995 42.059 -0.111 0.000 1.306 171 L HN 0.488 nan 8.230 nan 0.000 0.430 172 E N 2.033 122.087 120.200 -0.243 0.000 2.191 172 E HA 0.357 4.707 4.350 -0.000 0.000 0.263 172 E C -1.356 175.082 176.600 -0.271 0.000 0.881 172 E CA -0.469 55.794 56.400 -0.228 0.000 0.757 172 E CB 1.522 31.131 29.700 -0.152 0.000 1.147 172 E HN 0.537 nan 8.360 nan 0.000 0.414 173 E N 2.839 122.913 120.200 -0.211 0.000 2.256 173 E HA 0.310 4.660 4.350 -0.000 0.000 0.267 173 E C -1.038 175.575 176.600 0.021 0.000 0.892 173 E CA -0.800 55.508 56.400 -0.153 0.000 0.775 173 E CB 1.902 31.559 29.700 -0.071 0.000 1.207 173 E HN 0.566 nan 8.360 nan 0.000 0.420 174 H N 1.762 120.795 119.070 -0.063 0.000 2.459 174 H HA 0.292 4.848 4.556 -0.000 0.000 0.332 174 H C 0.638 175.951 175.328 -0.026 0.000 1.094 174 H CA -0.519 55.499 56.048 -0.049 0.000 1.224 174 H CB 1.496 31.230 29.762 -0.046 0.000 1.449 174 H HN 0.275 nan 8.280 nan 0.000 0.484 175 L N 1.272 122.556 121.223 0.101 0.000 2.638 175 L HA 0.281 4.621 4.340 -0.000 0.000 0.232 175 L C 0.365 177.253 176.870 0.029 0.000 1.099 175 L CA 0.401 55.270 54.840 0.049 0.000 0.883 175 L CB 0.548 42.620 42.059 0.022 0.000 1.136 175 L HN 0.608 nan 8.230 nan 0.000 0.492 176 E N -0.631 119.582 120.200 0.022 0.000 2.375 176 E HA 0.462 4.812 4.350 -0.000 0.000 0.280 176 E C -1.861 174.732 176.600 -0.013 0.000 0.972 176 E CA -0.578 55.823 56.400 0.003 0.000 0.782 176 E CB 2.565 32.259 29.700 -0.010 0.000 1.229 176 E HN -0.014 nan 8.360 nan 0.000 0.439 177 c N 1.549 120.144 118.600 -0.009 0.000 3.171 177 c HA 1.052 5.622 4.570 -0.000 0.000 0.308 177 c C -0.756 173.324 174.090 -0.017 0.000 1.334 177 c CA -0.402 55.915 56.329 -0.020 0.000 1.473 177 c CB 1.111 43.624 42.510 0.005 0.000 1.866 177 c HN 0.844 nan 8.230 nan 0.000 0.465 178 A N -0.234 122.572 122.820 -0.023 0.000 2.608 178 A HA 0.696 5.016 4.320 -0.000 0.000 0.292 178 A C -1.385 176.188 177.584 -0.018 0.000 1.066 178 A CA -0.298 51.729 52.037 -0.017 0.000 0.676 178 A CB 0.397 19.386 19.000 -0.019 0.000 1.277 178 A HN 0.928 nan 8.150 nan 0.000 0.413 179 c N 2.007 120.599 118.600 -0.013 0.000 2.373 179 c HA 0.700 5.270 4.570 -0.000 0.000 0.354 179 c C 1.049 175.130 174.090 -0.015 0.000 1.249 179 c CA 0.744 57.065 56.329 -0.014 0.000 1.784 179 c CB -0.948 41.554 42.510 -0.013 0.000 2.408 179 c HN 1.105 nan 8.230 nan 0.000 0.542 180 A N 0.000 122.810 122.820 -0.016 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 180 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 180 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486