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 3gcg_1_B DATA FIRST_RESID 47 DATA SEQUENCE FVINHGKLTN QLLQAVAKQT RNGDTQQWFQ QEQTTYISRT VNRTLDDYCR DATA SEQUENCE SNNSVISKET KGHIFRAVEN ALQQPLDMNG AQSSIGHFLQ SNKYFNQKVD DATA SEQUENCE EQCGKRVDPI TRFNTQTKMI EQVSQEIFER NFSGFKVSEI KAITQNAILE DATA SEQUENCE HV 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 47 F HA 0.000 nan 4.527 nan 0.000 0.279 47 F C 0.000 175.794 175.800 -0.011 0.000 0.967 47 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 47 F CB 0.000 38.962 39.000 -0.064 0.000 1.145 48 V N 2.849 122.832 119.914 0.115 0.000 2.735 48 V HA 0.739 4.859 4.120 -0.000 0.000 0.310 48 V C -0.808 175.365 176.094 0.132 0.000 1.061 48 V CA -0.747 61.571 62.300 0.030 0.000 0.913 48 V CB 1.867 33.709 31.823 0.032 0.000 1.005 48 V HN 0.915 nan 8.190 nan 0.000 0.428 49 I N 2.635 123.225 120.570 0.034 0.000 2.802 49 I HA 0.464 4.634 4.170 -0.000 0.000 0.298 49 I C -0.834 175.225 176.117 -0.097 0.000 1.176 49 I CA -0.623 60.670 61.300 -0.011 0.000 1.025 49 I CB 2.442 40.402 38.000 -0.067 0.000 1.243 49 I HN 0.648 nan 8.210 nan 0.000 0.424 50 N N 5.603 124.394 118.700 0.152 0.000 2.663 50 N HA 0.122 4.861 4.740 -0.000 0.000 0.250 50 N C 0.899 176.479 175.510 0.117 0.000 1.129 50 N CA 0.096 53.222 53.050 0.126 0.000 0.995 50 N CB 0.200 38.777 38.487 0.151 0.000 1.324 50 N HN 0.578 nan 8.380 nan 0.000 0.512 51 H N 1.806 121.004 119.070 0.213 0.000 2.426 51 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 51 H C 1.661 177.091 175.328 0.170 0.000 1.107 51 H CA 1.560 57.727 56.048 0.198 0.000 1.298 51 H CB -0.020 29.832 29.762 0.150 0.000 1.377 51 H HN 0.609 nan 8.280 nan 0.000 0.519 52 G N 1.031 109.968 108.800 0.228 0.000 2.402 52 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 52 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 52 G C 1.815 176.784 174.900 0.115 0.000 1.162 52 G CA 0.406 45.595 45.100 0.148 0.000 0.777 52 G HN 0.326 nan 8.290 nan 0.000 0.539 53 K N -0.256 120.206 120.400 0.103 0.000 2.097 53 K HA 0.129 4.449 4.320 -0.000 0.000 0.205 53 K C 2.511 179.187 176.600 0.127 0.000 1.050 53 K CA 0.467 56.784 56.287 0.049 0.000 0.938 53 K CB -0.240 32.210 32.500 -0.083 0.000 0.718 53 K HN 0.247 nan 8.250 nan 0.000 0.442 54 L N 0.566 121.936 121.223 0.244 0.000 2.017 54 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 54 L C 2.400 179.419 176.870 0.249 0.000 1.073 54 L CA 1.437 56.479 54.840 0.338 0.000 0.745 54 L CB -0.676 41.609 42.059 0.377 0.000 0.894 54 L HN 0.222 nan 8.230 nan 0.000 0.432 55 T N -0.524 114.142 114.554 0.187 0.000 2.720 55 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 55 T C 1.611 176.316 174.700 0.008 0.000 1.037 55 T CA 1.738 63.902 62.100 0.107 0.000 1.144 55 T CB -0.320 68.628 68.868 0.134 0.000 0.864 55 T HN 0.295 nan 8.240 nan 0.000 0.444 56 N N 0.957 119.675 118.700 0.029 0.000 2.166 56 N HA -0.041 4.698 4.740 -0.000 0.000 0.186 56 N C 2.019 177.508 175.510 -0.034 0.000 1.019 56 N CA 0.905 53.947 53.050 -0.013 0.000 0.856 56 N CB -0.186 38.301 38.487 0.001 0.000 0.993 56 N HN 0.506 nan 8.380 nan 0.000 0.426 57 Q N -0.182 119.638 119.800 0.032 0.000 2.172 57 Q HA 0.022 4.362 4.340 -0.000 0.000 0.200 57 Q C 1.959 177.888 176.000 -0.118 0.000 0.964 57 Q CA 0.464 56.321 55.803 0.090 0.000 0.855 57 Q CB 0.063 28.977 28.738 0.293 0.000 0.918 57 Q HN 0.391 nan 8.270 nan 0.000 0.444 58 L N 0.556 121.524 121.223 -0.424 0.000 2.044 58 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 58 L C 2.038 178.446 176.870 -0.769 0.000 1.075 58 L CA 1.098 55.220 54.840 -1.196 0.000 0.747 58 L CB -0.139 41.392 42.059 -0.880 0.000 0.903 58 L HN 0.298 nan 8.230 nan 0.000 0.435 59 L N -0.436 120.502 121.223 -0.475 0.000 2.046 59 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 59 L C 2.730 179.421 176.870 -0.297 0.000 1.077 59 L CA 1.299 55.901 54.840 -0.398 0.000 0.747 59 L CB -0.552 41.379 42.059 -0.215 0.000 0.896 59 L HN 0.391 nan 8.230 nan 0.000 0.432 60 Q N -0.264 119.411 119.800 -0.210 0.000 2.096 60 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 60 Q C 2.459 178.375 176.000 -0.139 0.000 0.982 60 Q CA 1.707 57.432 55.803 -0.129 0.000 0.850 60 Q CB -0.276 28.425 28.738 -0.063 0.000 0.901 60 Q HN 0.581 nan 8.270 nan 0.000 0.422 61 A N 0.345 123.053 122.820 -0.187 0.000 1.902 61 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 61 A C 2.330 179.800 177.584 -0.190 0.000 1.181 61 A CA 1.391 53.344 52.037 -0.141 0.000 0.623 61 A CB -0.688 18.234 19.000 -0.130 0.000 0.818 61 A HN 0.219 nan 8.150 nan 0.000 0.443 62 V N -0.110 119.599 119.914 -0.343 0.000 2.343 62 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 62 V C 3.025 179.028 176.094 -0.152 0.000 1.051 62 V CA 1.887 63.988 62.300 -0.332 0.000 1.036 62 V CB -1.253 30.217 31.823 -0.588 0.000 0.654 62 V HN 0.613 nan 8.190 nan 0.000 0.451 63 A N 0.086 122.824 122.820 -0.137 0.000 2.024 63 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 63 A C 2.178 179.738 177.584 -0.041 0.000 1.164 63 A CA 1.858 53.852 52.037 -0.071 0.000 0.643 63 A CB -0.451 18.508 19.000 -0.068 0.000 0.806 63 A HN 0.643 nan 8.150 nan 0.000 0.451 64 K N -0.364 120.011 120.400 -0.042 0.000 2.362 64 K HA -0.111 4.209 4.320 -0.000 0.000 0.200 64 K C 2.004 178.601 176.600 -0.004 0.000 1.046 64 K CA 1.178 57.455 56.287 -0.017 0.000 0.952 64 K CB -0.136 32.358 32.500 -0.009 0.000 0.753 64 K HN 0.626 nan 8.250 nan 0.000 0.466 65 Q N 0.545 120.343 119.800 -0.004 0.000 2.084 65 Q HA -0.115 4.224 4.340 -0.000 0.000 0.202 65 Q C 1.698 177.710 176.000 0.020 0.000 0.978 65 Q CA 1.903 57.716 55.803 0.016 0.000 0.844 65 Q CB -0.101 28.656 28.738 0.031 0.000 0.898 65 Q HN 0.505 nan 8.270 nan 0.000 0.426 66 T N -1.731 112.833 114.554 0.017 0.000 2.983 66 T HA 0.290 4.640 4.350 -0.000 0.000 0.225 66 T C 1.097 175.803 174.700 0.010 0.000 0.929 66 T CA 0.099 62.210 62.100 0.019 0.000 1.413 66 T CB 0.345 69.227 68.868 0.024 0.000 2.852 66 T HN 0.327 nan 8.240 nan 0.000 0.430 67 R N -0.056 120.449 120.500 0.008 0.000 2.773 67 R HA 0.234 4.573 4.340 -0.000 0.000 0.196 67 R C 1.372 177.672 176.300 0.001 0.000 0.938 67 R CA 0.211 56.313 56.100 0.004 0.000 1.265 67 R CB -0.633 29.670 30.300 0.005 0.000 1.668 67 R HN 0.482 nan 8.270 nan 0.000 0.583 68 N N 1.520 120.222 118.700 0.003 0.000 2.521 68 N HA 0.071 4.810 4.740 -0.000 0.000 0.188 68 N C 0.818 176.326 175.510 -0.004 0.000 1.146 68 N CA 0.954 54.004 53.050 0.000 0.000 0.893 68 N CB 0.569 39.058 38.487 0.004 0.000 0.975 68 N HN 0.537 nan 8.380 nan 0.000 0.451 69 G N 1.247 110.044 108.800 -0.005 0.000 2.198 69 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.260 69 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.260 69 G C -0.373 174.523 174.900 -0.008 0.000 1.025 69 G CA 0.410 45.502 45.100 -0.014 0.000 0.769 69 G HN 0.675 nan 8.290 nan 0.000 0.507 70 D N -0.419 119.988 120.400 0.012 0.000 2.449 70 D HA 0.430 5.069 4.640 -0.000 0.000 0.236 70 D C 1.650 177.985 176.300 0.058 0.000 1.149 70 D CA 1.303 55.322 54.000 0.032 0.000 0.878 70 D CB 0.562 41.390 40.800 0.046 0.000 1.198 70 D HN 0.450 nan 8.370 nan 0.000 0.446 71 T N -0.840 113.768 114.554 0.090 0.000 3.130 71 T HA 0.068 4.418 4.350 -0.000 0.000 0.288 71 T C 1.227 176.107 174.700 0.300 0.000 0.936 71 T CA -0.296 61.917 62.100 0.189 0.000 0.897 71 T CB -0.181 68.755 68.868 0.114 0.000 1.178 71 T HN 0.426 nan 8.240 nan 0.000 0.543 72 Q N 1.137 121.042 119.800 0.175 0.000 2.020 72 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 72 Q C 2.224 178.357 176.000 0.221 0.000 0.982 72 Q CA 1.457 57.354 55.803 0.158 0.000 0.838 72 Q CB -0.199 28.585 28.738 0.076 0.000 0.899 72 Q HN 0.355 nan 8.270 nan 0.000 0.423 73 Q N 0.098 120.012 119.800 0.190 0.000 2.050 73 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 73 Q C 1.734 177.854 176.000 0.199 0.000 0.980 73 Q CA 1.383 57.286 55.803 0.166 0.000 0.840 73 Q CB -0.703 28.118 28.738 0.138 0.000 0.898 73 Q HN 0.540 nan 8.270 nan 0.000 0.424 74 W N 0.992 122.366 121.300 0.124 0.000 2.335 74 W HA -0.268 4.392 4.660 -0.000 0.000 0.311 74 W C 2.049 178.692 176.519 0.206 0.000 1.213 74 W CA 1.667 59.095 57.345 0.139 0.000 1.274 74 W CB -0.728 28.803 29.460 0.119 0.000 1.148 74 W HN 0.129 nan 8.180 nan 0.000 0.498 75 F N 1.548 121.496 119.950 -0.004 0.000 2.095 75 F HA -0.280 4.246 4.527 -0.000 0.000 0.298 75 F C 2.545 178.252 175.800 -0.155 0.000 1.104 75 F CA 2.793 60.648 58.000 -0.242 0.000 1.232 75 F CB -0.885 38.066 39.000 -0.082 0.000 0.987 75 F HN -0.019 nan 8.300 nan 0.000 0.475 76 Q N -0.260 119.574 119.800 0.057 0.000 2.061 76 Q HA -0.267 4.072 4.340 -0.000 0.000 0.204 76 Q C 2.261 178.206 176.000 -0.092 0.000 0.984 76 Q CA 2.142 57.952 55.803 0.011 0.000 0.846 76 Q CB -0.370 28.419 28.738 0.084 0.000 0.902 76 Q HN 0.598 nan 8.270 nan 0.000 0.421 77 Q N 0.250 119.981 119.800 -0.114 0.000 2.050 77 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 77 Q C 2.032 177.910 176.000 -0.202 0.000 0.980 77 Q CA 1.374 57.104 55.803 -0.121 0.000 0.840 77 Q CB -0.130 28.561 28.738 -0.079 0.000 0.898 77 Q HN 0.250 nan 8.270 nan 0.000 0.424 78 E N 1.391 121.344 120.200 -0.412 0.000 2.077 78 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 78 E C 1.960 178.384 176.600 -0.293 0.000 0.989 78 E CA 1.548 57.687 56.400 -0.435 0.000 0.800 78 E CB -0.092 29.089 29.700 -0.865 0.000 0.746 78 E HN 0.321 nan 8.360 nan 0.000 0.452 79 Q N -0.457 119.209 119.800 -0.224 0.000 2.030 79 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 79 Q C 2.180 178.181 176.000 0.001 0.000 0.986 79 Q CA 2.706 58.490 55.803 -0.031 0.000 0.843 79 Q CB -0.493 28.220 28.738 -0.042 0.000 0.904 79 Q HN 0.485 nan 8.270 nan 0.000 0.420 80 T N -2.253 112.286 114.554 -0.025 0.000 2.915 80 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 80 T C 1.727 176.415 174.700 -0.020 0.000 1.071 80 T CA 1.599 63.701 62.100 0.004 0.000 1.132 80 T CB -0.327 68.548 68.868 0.012 0.000 0.878 80 T HN 0.272 nan 8.240 nan 0.000 0.479 81 T N 0.238 114.756 114.554 -0.061 0.000 2.770 81 T HA 0.039 4.389 4.350 -0.000 0.000 0.263 81 T C 1.391 176.015 174.700 -0.126 0.000 1.039 81 T CA 1.280 63.337 62.100 -0.071 0.000 1.142 81 T CB -0.604 68.223 68.868 -0.068 0.000 0.868 81 T HN 0.538 nan 8.240 nan 0.000 0.435 82 Y N 1.459 121.575 120.300 -0.307 0.000 2.181 82 Y HA -0.073 4.477 4.550 -0.000 0.000 0.288 82 Y C 2.015 177.631 175.900 -0.474 0.000 1.146 82 Y CA 1.112 58.923 58.100 -0.483 0.000 1.164 82 Y CB -0.356 37.583 38.460 -0.868 0.000 0.982 82 Y HN 0.164 nan 8.280 nan 0.000 0.515 83 I N -1.130 119.305 120.570 -0.224 0.000 2.252 83 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 83 I C 2.389 178.410 176.117 -0.159 0.000 1.102 83 I CA 1.424 62.630 61.300 -0.156 0.000 1.385 83 I CB -0.485 37.523 38.000 0.013 0.000 1.064 83 I HN 0.099 nan 8.210 nan 0.000 0.414 84 S N 0.735 116.393 115.700 -0.070 0.000 2.382 84 S HA -0.203 4.267 4.470 -0.000 0.000 0.228 84 S C 1.994 176.605 174.600 0.017 0.000 1.027 84 S CA 1.664 59.915 58.200 0.084 0.000 0.991 84 S CB -0.291 63.012 63.200 0.173 0.000 0.823 84 S HN 0.441 nan 8.310 nan 0.000 0.469 85 R N 1.670 122.084 120.500 -0.143 0.000 2.090 85 R HA 0.020 4.360 4.340 -0.000 0.000 0.228 85 R C 1.913 178.065 176.300 -0.247 0.000 1.110 85 R CA 2.046 58.034 56.100 -0.187 0.000 0.973 85 R CB -1.456 28.677 30.300 -0.278 0.000 0.869 85 R HN 0.139 nan 8.270 nan 0.000 0.440 86 T N 0.403 114.732 114.554 -0.374 0.000 2.720 86 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 86 T C 1.794 176.369 174.700 -0.208 0.000 1.037 86 T CA 1.614 63.518 62.100 -0.326 0.000 1.144 86 T CB -0.239 68.427 68.868 -0.336 0.000 0.864 86 T HN 0.072 nan 8.240 nan 0.000 0.444 87 V N 2.324 122.107 119.914 -0.218 0.000 2.307 87 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 87 V C 2.501 178.509 176.094 -0.144 0.000 1.045 87 V CA 1.432 63.566 62.300 -0.276 0.000 1.024 87 V CB -0.536 30.922 31.823 -0.609 0.000 0.651 87 V HN 0.453 nan 8.190 nan 0.000 0.449 88 N N -0.011 118.693 118.700 0.007 0.000 2.223 88 N HA -0.174 4.566 4.740 -0.000 0.000 0.185 88 N C 2.012 177.530 175.510 0.013 0.000 1.016 88 N CA 1.323 54.429 53.050 0.093 0.000 0.863 88 N CB -0.303 38.257 38.487 0.121 0.000 0.983 88 N HN 0.395 nan 8.380 nan 0.000 0.429 89 R N 0.254 120.727 120.500 -0.044 0.000 2.075 89 R HA -0.000 4.340 4.340 -0.000 0.000 0.232 89 R C 1.944 178.228 176.300 -0.026 0.000 1.126 89 R CA 1.519 57.589 56.100 -0.049 0.000 0.963 89 R CB -0.222 30.020 30.300 -0.097 0.000 0.858 89 R HN 0.124 nan 8.270 nan 0.000 0.435 90 T N 0.806 115.334 114.554 -0.043 0.000 2.821 90 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 90 T C 1.674 176.392 174.700 0.030 0.000 1.046 90 T CA 1.024 63.112 62.100 -0.021 0.000 1.139 90 T CB -0.066 68.763 68.868 -0.065 0.000 0.871 90 T HN 0.142 nan 8.240 nan 0.000 0.454 91 L N 0.815 122.052 121.223 0.023 0.000 2.056 91 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 91 L C 2.532 179.474 176.870 0.120 0.000 1.078 91 L CA 1.121 56.008 54.840 0.079 0.000 0.749 91 L CB -0.486 41.619 42.059 0.077 0.000 0.901 91 L HN 0.160 nan 8.230 nan 0.000 0.433 92 D N 0.067 120.509 120.400 0.070 0.000 2.104 92 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 92 D C 1.754 178.084 176.300 0.051 0.000 0.994 92 D CA 1.319 55.351 54.000 0.053 0.000 0.830 92 D CB -0.198 40.617 40.800 0.024 0.000 0.959 92 D HN 0.290 nan 8.370 nan 0.000 0.452 93 D N -0.464 119.967 120.400 0.051 0.000 2.144 93 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 93 D C 1.936 178.268 176.300 0.054 0.000 0.984 93 D CA 0.575 54.599 54.000 0.040 0.000 0.834 93 D CB -0.382 40.439 40.800 0.036 0.000 0.955 93 D HN 0.308 nan 8.370 nan 0.000 0.465 94 Y N 1.080 121.374 120.300 -0.009 0.000 2.163 94 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 94 Y C 2.410 178.309 175.900 -0.001 0.000 1.136 94 Y CA 1.245 59.342 58.100 -0.006 0.000 1.147 94 Y CB -0.472 37.985 38.460 -0.005 0.000 0.987 94 Y HN -0.024 nan 8.280 nan 0.000 0.509 95 C N 0.650 119.971 119.300 0.033 0.000 2.440 95 C HA -0.103 4.356 4.460 -0.000 0.000 0.278 95 C C 2.792 177.724 174.990 -0.096 0.000 1.295 95 C CA 1.278 60.270 59.018 -0.044 0.000 1.738 95 C CB -1.313 26.467 27.740 0.066 0.000 1.987 95 C HN 0.586 nan 8.230 nan 0.000 0.492 96 R N 1.851 122.315 120.500 -0.060 0.000 2.088 96 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 96 R C 2.375 178.623 176.300 -0.087 0.000 1.136 96 R CA 2.527 58.594 56.100 -0.055 0.000 0.926 96 R CB -0.474 29.809 30.300 -0.029 0.000 0.837 96 R HN 0.625 nan 8.270 nan 0.000 0.429 97 S N 0.223 115.857 115.700 -0.110 0.000 2.419 97 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 97 S C 1.349 175.854 174.600 -0.159 0.000 1.016 97 S CA 1.278 59.408 58.200 -0.116 0.000 0.974 97 S CB -0.266 62.870 63.200 -0.106 0.000 0.786 97 S HN 0.443 nan 8.310 nan 0.000 0.492 98 N N 1.659 120.205 118.700 -0.257 0.000 2.325 98 N HA 0.122 4.862 4.740 -0.000 0.000 0.182 98 N C -0.262 175.151 175.510 -0.162 0.000 1.088 98 N CA 0.391 53.283 53.050 -0.263 0.000 0.879 98 N CB -0.246 37.939 38.487 -0.503 0.000 0.983 98 N HN 0.406 nan 8.380 nan 0.000 0.471 99 N N 0.295 118.919 118.700 -0.127 0.000 2.753 99 N HA -0.142 4.598 4.740 -0.000 0.000 0.251 99 N C -0.647 174.831 175.510 -0.053 0.000 1.097 99 N CA 0.566 53.573 53.050 -0.071 0.000 0.786 99 N CB -1.429 37.026 38.487 -0.053 0.000 1.137 99 N HN 0.094 nan 8.380 nan 0.000 0.566 100 S N 0.014 115.670 115.700 -0.073 0.000 2.614 100 S HA 0.515 4.985 4.470 -0.000 0.000 0.265 100 S C 0.583 175.201 174.600 0.029 0.000 1.303 100 S CA -0.357 57.837 58.200 -0.009 0.000 1.000 100 S CB 2.340 65.556 63.200 0.026 0.000 0.935 100 S HN 0.092 nan 8.310 nan 0.000 0.551 101 V N 2.511 122.457 119.914 0.052 0.000 2.447 101 V HA 0.396 4.516 4.120 -0.000 0.000 0.292 101 V C -0.493 175.643 176.094 0.070 0.000 1.021 101 V CA -0.478 61.853 62.300 0.052 0.000 0.850 101 V CB 1.342 33.184 31.823 0.031 0.000 1.005 101 V HN 0.801 nan 8.190 nan 0.000 0.426 102 I N 5.211 125.830 120.570 0.082 0.000 2.331 102 I HA 0.509 4.679 4.170 -0.000 0.000 0.292 102 I C 0.835 176.982 176.117 0.051 0.000 0.998 102 I CA -0.046 61.302 61.300 0.080 0.000 1.267 102 I CB 1.621 39.680 38.000 0.098 0.000 1.386 102 I HN 0.776 nan 8.210 nan 0.000 0.476 103 S N 7.134 122.860 115.700 0.043 0.000 2.573 103 S HA 0.153 4.623 4.470 -0.000 0.000 0.277 103 S C 0.988 175.589 174.600 0.001 0.000 1.346 103 S CA -0.593 57.620 58.200 0.021 0.000 1.034 103 S CB 1.182 64.396 63.200 0.024 0.000 0.879 103 S HN 0.692 nan 8.310 nan 0.000 0.528 104 K N 1.399 121.785 120.400 -0.023 0.000 2.281 104 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 104 K C 1.880 178.420 176.600 -0.099 0.000 1.046 104 K CA 1.427 57.680 56.287 -0.057 0.000 0.938 104 K CB -0.373 32.088 32.500 -0.065 0.000 0.737 104 K HN 0.887 nan 8.250 nan 0.000 0.458 105 E N 0.777 120.923 120.200 -0.089 0.000 2.015 105 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 105 E C 1.539 177.979 176.600 -0.267 0.000 0.991 105 E CA 1.590 57.885 56.400 -0.174 0.000 0.802 105 E CB 0.104 29.776 29.700 -0.047 0.000 0.759 105 E HN 0.167 nan 8.360 nan 0.000 0.447 106 T N 1.257 115.799 114.554 -0.020 0.000 2.759 106 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 106 T C 1.790 176.501 174.700 0.018 0.000 1.042 106 T CA 1.609 63.771 62.100 0.104 0.000 1.140 106 T CB -0.224 68.716 68.868 0.120 0.000 0.864 106 T HN 0.174 nan 8.240 nan 0.000 0.455 107 K N 0.695 121.093 120.400 -0.003 0.000 2.063 107 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 107 K C 2.556 179.193 176.600 0.061 0.000 1.048 107 K CA 1.508 57.828 56.287 0.055 0.000 0.928 107 K CB -0.573 31.944 32.500 0.028 0.000 0.713 107 K HN 0.380 nan 8.250 nan 0.000 0.442 108 G N 0.296 109.024 108.800 -0.120 0.000 2.418 108 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 108 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 108 G C 1.173 175.993 174.900 -0.132 0.000 1.158 108 G CA 0.787 45.792 45.100 -0.158 0.000 0.771 108 G HN 0.358 nan 8.290 nan 0.000 0.545 109 H N 0.481 119.503 119.070 -0.080 0.000 2.387 109 H HA 0.027 4.583 4.556 -0.000 0.000 0.299 109 H C 2.680 177.852 175.328 -0.260 0.000 1.090 109 H CA 0.995 56.902 56.048 -0.236 0.000 1.332 109 H CB -0.226 29.300 29.762 -0.392 0.000 1.386 109 H HN 0.347 nan 8.280 nan 0.000 0.516 110 I N -0.150 120.409 120.570 -0.019 0.000 2.252 110 I HA -0.255 3.914 4.170 -0.000 0.000 0.245 110 I C 2.164 178.262 176.117 -0.031 0.000 1.102 110 I CA 1.038 62.338 61.300 0.001 0.000 1.385 110 I CB -0.331 37.682 38.000 0.023 0.000 1.064 110 I HN 0.010 nan 8.210 nan 0.000 0.414 111 F N 0.616 120.522 119.950 -0.073 0.000 2.171 111 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 111 F C 2.636 178.404 175.800 -0.054 0.000 1.090 111 F CA 1.299 59.260 58.000 -0.065 0.000 1.293 111 F CB -0.284 38.672 39.000 -0.073 0.000 1.013 111 F HN -0.100 nan 8.300 nan 0.000 0.486 112 R N 0.551 121.115 120.500 0.106 0.000 2.092 112 R HA -0.027 4.313 4.340 -0.000 0.000 0.231 112 R C 2.236 178.547 176.300 0.019 0.000 1.119 112 R CA 1.244 57.377 56.100 0.054 0.000 0.970 112 R CB -1.116 29.209 30.300 0.041 0.000 0.864 112 R HN 0.277 nan 8.270 nan 0.000 0.440 113 A N -0.087 122.733 122.820 0.001 0.000 1.877 113 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 113 A C 2.392 179.959 177.584 -0.029 0.000 1.186 113 A CA 1.727 53.776 52.037 0.019 0.000 0.620 113 A CB -0.648 18.410 19.000 0.097 0.000 0.822 113 A HN 0.141 nan 8.150 nan 0.000 0.443 114 V N -0.110 119.751 119.914 -0.088 0.000 2.515 114 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 114 V C 2.447 178.475 176.094 -0.110 0.000 1.058 114 V CA 2.192 64.401 62.300 -0.151 0.000 1.064 114 V CB -0.640 31.021 31.823 -0.270 0.000 0.675 114 V HN 0.755 nan 8.190 nan 0.000 0.461 115 E N 0.460 120.628 120.200 -0.053 0.000 2.051 115 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 115 E C 2.102 178.706 176.600 0.007 0.000 0.991 115 E CA 1.518 57.918 56.400 -0.001 0.000 0.799 115 E CB -0.023 29.702 29.700 0.042 0.000 0.748 115 E HN 0.602 nan 8.360 nan 0.000 0.449 116 N N 0.512 119.216 118.700 0.006 0.000 2.106 116 N HA -0.143 4.596 4.740 -0.000 0.000 0.188 116 N C 1.709 177.225 175.510 0.010 0.000 1.029 116 N CA 1.337 54.397 53.050 0.017 0.000 0.848 116 N CB -0.549 37.950 38.487 0.021 0.000 1.007 116 N HN 0.215 nan 8.380 nan 0.000 0.423 117 A N 1.092 123.896 122.820 -0.027 0.000 1.940 117 A HA -0.042 4.277 4.320 -0.000 0.000 0.219 117 A C 2.225 179.765 177.584 -0.073 0.000 1.176 117 A CA 1.025 53.028 52.037 -0.058 0.000 0.631 117 A CB -0.553 18.374 19.000 -0.121 0.000 0.814 117 A HN 0.235 nan 8.150 nan 0.000 0.446 118 L N -1.962 119.209 121.223 -0.087 0.000 2.477 118 L HA 0.032 4.372 4.340 -0.000 0.000 0.220 118 L C 0.271 177.248 176.870 0.179 0.000 1.106 118 L CA -0.002 54.833 54.840 -0.009 0.000 0.851 118 L CB -0.091 41.926 42.059 -0.071 0.000 0.994 118 L HN 0.324 nan 8.230 nan 0.000 0.462 119 Q N 0.998 120.862 119.800 0.106 0.000 2.463 119 Q HA -0.228 4.112 4.340 -0.000 0.000 0.299 119 Q C -0.338 175.730 176.000 0.113 0.000 1.353 119 Q CA 0.873 56.740 55.803 0.106 0.000 0.828 119 Q CB -1.406 27.406 28.738 0.124 0.000 1.157 119 Q HN 0.502 nan 8.270 nan 0.000 0.436 120 Q N 0.268 120.126 119.800 0.096 0.000 2.289 120 Q HA 0.473 4.813 4.340 -0.000 0.000 0.270 120 Q C -2.551 173.494 176.000 0.075 0.000 1.038 120 Q CA -1.580 54.282 55.803 0.099 0.000 0.812 120 Q CB 2.093 30.908 28.738 0.128 0.000 1.300 120 Q HN -0.059 nan 8.270 nan 0.000 0.427 121 P HA 0.150 nan 4.420 nan 0.000 0.271 121 P C -0.920 176.423 177.300 0.071 0.000 1.216 121 P CA 0.112 63.249 63.100 0.061 0.000 0.771 121 P CB 0.930 32.659 31.700 0.050 0.000 0.864 122 L N 1.653 122.932 121.223 0.093 0.000 2.257 122 L HA 0.607 4.946 4.340 -0.000 0.000 0.257 122 L C -0.004 176.932 176.870 0.110 0.000 1.033 122 L CA -0.733 54.192 54.840 0.143 0.000 0.835 122 L CB 1.991 44.201 42.059 0.251 0.000 1.398 122 L HN 0.288 nan 8.230 nan 0.000 0.429 123 D N 1.087 121.544 120.400 0.095 0.000 2.575 123 D HA 0.263 4.902 4.640 -0.000 0.000 0.250 123 D C 0.431 176.561 176.300 -0.283 0.000 1.279 123 D CA -0.501 53.453 54.000 -0.076 0.000 0.925 123 D CB 1.694 42.463 40.800 -0.052 0.000 1.261 123 D HN 0.569 nan 8.370 nan 0.000 0.567 124 M N 1.612 120.768 119.600 -0.739 0.000 2.706 124 M HA 0.024 4.504 4.480 -0.000 0.000 0.251 124 M C -0.183 175.780 176.300 -0.562 0.000 1.070 124 M CA 1.148 55.640 55.300 -1.347 0.000 1.073 124 M CB -0.440 31.315 32.600 -1.409 0.000 1.449 124 M HN 0.110 nan 8.290 nan 0.000 0.531 125 N N 0.789 119.309 118.700 -0.299 0.000 2.299 125 N HA 0.166 4.906 4.740 -0.000 0.000 0.187 125 N C 0.733 176.188 175.510 -0.092 0.000 1.099 125 N CA -0.250 52.703 53.050 -0.161 0.000 0.867 125 N CB 0.395 38.810 38.487 -0.121 0.000 0.974 125 N HN 0.487 nan 8.380 nan 0.000 0.477 126 G N 0.219 108.974 108.800 -0.075 0.000 2.305 126 G HA2 0.325 4.285 3.960 -0.000 0.000 0.243 126 G HA3 0.325 4.285 3.960 -0.000 0.000 0.243 126 G C 0.465 175.344 174.900 -0.035 0.000 1.288 126 G CA 0.135 45.215 45.100 -0.034 0.000 0.901 126 G HN 0.258 nan 8.290 nan 0.000 0.516 127 A N 2.138 124.932 122.820 -0.044 0.000 2.679 127 A HA 0.293 4.613 4.320 -0.000 0.000 0.168 127 A C 0.447 178.003 177.584 -0.046 0.000 1.561 127 A CA 0.013 52.019 52.037 -0.051 0.000 1.139 127 A CB 0.603 19.587 19.000 -0.026 0.000 1.395 127 A HN 0.508 nan 8.150 nan 0.000 0.483 128 Q N 0.772 120.569 119.800 -0.006 0.000 2.303 128 Q HA 0.420 4.760 4.340 -0.000 0.000 0.267 128 Q C -0.868 175.174 176.000 0.070 0.000 1.011 128 Q CA -0.041 55.798 55.803 0.060 0.000 0.740 128 Q CB 1.743 30.614 28.738 0.222 0.000 1.250 128 Q HN 0.299 nan 8.270 nan 0.000 0.458 129 S N 1.022 116.727 115.700 0.008 0.000 2.523 129 S HA 0.152 4.622 4.470 -0.000 0.000 0.275 129 S C 1.196 175.903 174.600 0.178 0.000 1.281 129 S CA 0.071 58.310 58.200 0.066 0.000 1.050 129 S CB 0.705 63.959 63.200 0.090 0.000 0.937 129 S HN 0.608 nan 8.310 nan 0.000 0.492 130 S N 4.920 120.769 115.700 0.248 0.000 2.515 130 S HA 0.002 4.472 4.470 -0.000 0.000 0.231 130 S C 1.587 176.413 174.600 0.377 0.000 0.987 130 S CA 0.362 58.781 58.200 0.365 0.000 0.936 130 S CB -0.581 62.882 63.200 0.439 0.000 0.766 130 S HN 0.779 nan 8.310 nan 0.000 0.528 131 I N 1.937 122.695 120.570 0.313 0.000 2.233 131 I HA 0.002 4.172 4.170 -0.000 0.000 0.243 131 I C 2.890 179.122 176.117 0.192 0.000 1.093 131 I CA 1.142 62.622 61.300 0.301 0.000 1.380 131 I CB -0.917 37.213 38.000 0.217 0.000 1.067 131 I HN 0.482 nan 8.210 nan 0.000 0.413 132 G N -0.168 108.668 108.800 0.060 0.000 2.408 132 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 132 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 132 G C 1.533 176.346 174.900 -0.145 0.000 1.150 132 G CA 0.529 45.564 45.100 -0.107 0.000 0.776 132 G HN 0.350 nan 8.290 nan 0.000 0.542 133 H N -0.752 118.356 119.070 0.063 0.000 2.428 133 H HA 0.004 4.560 4.556 -0.000 0.000 0.296 133 H C 2.153 177.519 175.328 0.063 0.000 1.062 133 H CA 0.932 57.012 56.048 0.053 0.000 1.350 133 H CB -0.328 29.488 29.762 0.088 0.000 1.403 133 H HN 0.403 nan 8.280 nan 0.000 0.533 134 F N 1.783 121.795 119.950 0.103 0.000 2.102 134 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 134 F C 2.207 177.986 175.800 -0.036 0.000 1.105 134 F CA 1.025 59.052 58.000 0.045 0.000 1.239 134 F CB -0.753 38.275 39.000 0.047 0.000 0.991 134 F HN -0.033 nan 8.300 nan 0.000 0.474 135 L N 0.290 121.298 121.223 -0.360 0.000 2.079 135 L HA -0.257 4.082 4.340 -0.000 0.000 0.210 135 L C 2.704 179.260 176.870 -0.523 0.000 1.081 135 L CA 1.587 56.002 54.840 -0.708 0.000 0.752 135 L CB -1.055 40.383 42.059 -1.034 0.000 0.896 135 L HN 0.298 nan 8.230 nan 0.000 0.433 136 Q N 0.697 120.319 119.800 -0.297 0.000 2.173 136 Q HA -0.229 4.111 4.340 -0.000 0.000 0.208 136 Q C 1.773 177.742 176.000 -0.053 0.000 0.989 136 Q CA 2.204 57.942 55.803 -0.108 0.000 0.872 136 Q CB -0.061 28.662 28.738 -0.025 0.000 0.909 136 Q HN 0.607 nan 8.270 nan 0.000 0.420 137 S N -0.443 115.187 115.700 -0.116 0.000 2.601 137 S HA 0.195 4.665 4.470 -0.000 0.000 0.244 137 S C 0.119 174.631 174.600 -0.147 0.000 1.001 137 S CA -0.717 57.434 58.200 -0.081 0.000 0.984 137 S CB -0.071 63.108 63.200 -0.035 0.000 0.842 137 S HN 0.230 nan 8.310 nan 0.000 0.474 138 N N 1.860 120.420 118.700 -0.233 0.000 2.455 138 N HA 0.221 4.961 4.740 -0.000 0.000 0.280 138 N C 0.598 176.099 175.510 -0.016 0.000 1.055 138 N CA -0.194 52.713 53.050 -0.238 0.000 0.961 138 N CB 1.065 39.255 38.487 -0.494 0.000 1.121 138 N HN 0.226 nan 8.380 nan 0.000 0.476 139 K N 2.674 123.087 120.400 0.021 0.000 1.991 139 K HA -0.220 4.100 4.320 -0.000 0.000 0.212 139 K C 1.551 178.213 176.600 0.103 0.000 1.049 139 K CA 1.483 57.803 56.287 0.056 0.000 0.932 139 K CB -0.410 32.129 32.500 0.064 0.000 0.717 139 K HN 0.557 nan 8.250 nan 0.000 0.441 140 Y N 1.232 121.540 120.300 0.014 0.000 2.114 140 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 140 Y C 2.073 177.982 175.900 0.016 0.000 1.165 140 Y CA 1.368 59.480 58.100 0.021 0.000 1.148 140 Y CB -0.726 37.765 38.460 0.053 0.000 0.972 140 Y HN 0.079 nan 8.280 nan 0.000 0.504 141 F N 1.213 121.039 119.950 -0.206 0.000 2.102 141 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 141 F C 2.177 177.812 175.800 -0.275 0.000 1.105 141 F CA 2.222 60.033 58.000 -0.315 0.000 1.239 141 F CB -0.704 38.170 39.000 -0.211 0.000 0.991 141 F HN 0.064 nan 8.300 nan 0.000 0.474 142 N N 0.310 118.891 118.700 -0.199 0.000 2.309 142 N HA -0.180 4.560 4.740 -0.000 0.000 0.182 142 N C 1.770 177.106 175.510 -0.290 0.000 1.018 142 N CA 1.034 53.919 53.050 -0.274 0.000 0.876 142 N CB -0.335 38.111 38.487 -0.069 0.000 0.972 142 N HN 0.400 nan 8.380 nan 0.000 0.434 143 Q N 1.717 121.384 119.800 -0.222 0.000 2.119 143 Q HA -0.052 4.287 4.340 -0.000 0.000 0.201 143 Q C 1.543 177.380 176.000 -0.272 0.000 0.972 143 Q CA 1.468 57.169 55.803 -0.171 0.000 0.847 143 Q CB 0.043 28.741 28.738 -0.066 0.000 0.903 143 Q HN 0.019 nan 8.270 nan 0.000 0.433 144 K N -0.486 119.650 120.400 -0.440 0.000 2.155 144 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 144 K C 2.076 178.298 176.600 -0.630 0.000 1.052 144 K CA 1.009 56.972 56.287 -0.540 0.000 0.948 144 K CB -0.418 31.655 32.500 -0.712 0.000 0.728 144 K HN 0.156 nan 8.250 nan 0.000 0.448 145 V N 2.395 121.886 119.914 -0.704 0.000 2.295 145 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 145 V C 1.845 177.731 176.094 -0.347 0.000 1.049 145 V CA 1.915 63.863 62.300 -0.587 0.000 1.024 145 V CB -0.395 31.110 31.823 -0.530 0.000 0.648 145 V HN 0.256 nan 8.190 nan 0.000 0.447 146 D N 0.035 120.274 120.400 -0.268 0.000 2.088 146 D HA -0.197 4.443 4.640 -0.000 0.000 0.191 146 D C 2.143 178.351 176.300 -0.154 0.000 0.992 146 D CA 1.583 55.482 54.000 -0.168 0.000 0.831 146 D CB -0.388 40.337 40.800 -0.126 0.000 0.973 146 D HN 0.539 nan 8.370 nan 0.000 0.447 147 E N 0.218 120.320 120.200 -0.163 0.000 2.136 147 E HA -0.288 4.062 4.350 -0.000 0.000 0.202 147 E C 2.083 178.611 176.600 -0.120 0.000 1.019 147 E CA 1.482 57.808 56.400 -0.122 0.000 0.819 147 E CB -0.114 29.514 29.700 -0.121 0.000 0.739 147 E HN 0.216 nan 8.360 nan 0.000 0.458 148 Q N 0.071 119.756 119.800 -0.191 0.000 2.172 148 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 148 Q C 1.849 177.785 176.000 -0.108 0.000 0.964 148 Q CA 1.375 57.080 55.803 -0.164 0.000 0.855 148 Q CB -0.114 28.435 28.738 -0.315 0.000 0.918 148 Q HN 0.256 nan 8.270 nan 0.000 0.444 149 C N 0.080 119.310 119.300 -0.116 0.000 2.448 149 C HA 0.244 4.704 4.460 -0.000 0.000 0.280 149 C C 1.871 176.832 174.990 -0.047 0.000 1.398 149 C CA 0.377 59.351 59.018 -0.073 0.000 1.774 149 C CB -1.663 26.034 27.740 -0.073 0.000 1.888 149 C HN 0.856 nan 8.230 nan 0.000 0.519 150 G N 1.671 110.441 108.800 -0.051 0.000 2.699 150 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.347 150 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.347 150 G C 1.061 175.947 174.900 -0.024 0.000 1.225 150 G CA 1.298 46.379 45.100 -0.033 0.000 0.973 150 G HN 0.514 nan 8.290 nan 0.000 0.551 151 K N 1.174 121.565 120.400 -0.015 0.000 2.209 151 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 151 K C 1.166 177.760 176.600 -0.010 0.000 1.048 151 K CA 1.355 57.636 56.287 -0.010 0.000 0.940 151 K CB -0.084 32.413 32.500 -0.006 0.000 0.729 151 K HN 0.571 nan 8.250 nan 0.000 0.451 152 R N 0.518 121.011 120.500 -0.011 0.000 2.368 152 R HA 0.363 4.703 4.340 -0.000 0.000 0.302 152 R C -0.573 175.721 176.300 -0.010 0.000 1.002 152 R CA -0.478 55.617 56.100 -0.008 0.000 0.929 152 R CB 1.453 31.751 30.300 -0.004 0.000 1.073 152 R HN -0.222 nan 8.270 nan 0.000 0.464 153 V N 2.255 122.166 119.914 -0.004 0.000 2.939 153 V HA 0.055 4.175 4.120 -0.000 0.000 0.320 153 V C -1.363 174.735 176.094 0.006 0.000 1.101 153 V CA -0.573 61.726 62.300 -0.001 0.000 1.345 153 V CB 0.897 32.717 31.823 -0.006 0.000 1.079 153 V HN 0.830 nan 8.190 nan 0.000 0.549 154 D N 3.892 124.299 120.400 0.011 0.000 2.359 154 D HA 0.389 5.029 4.640 -0.000 0.000 0.230 154 D C -0.553 175.762 176.300 0.025 0.000 1.118 154 D CA -1.820 52.187 54.000 0.013 0.000 0.844 154 D CB 2.107 42.915 40.800 0.013 0.000 1.059 154 D HN 0.169 nan 8.370 nan 0.000 0.493 155 P HA -0.284 nan 4.420 nan 0.000 0.222 155 P C 1.417 178.757 177.300 0.068 0.000 1.155 155 P CA 1.114 64.237 63.100 0.039 0.000 0.890 155 P CB 0.212 31.919 31.700 0.013 0.000 0.790 156 I N -0.338 120.255 120.570 0.039 0.000 2.163 156 I HA -0.134 4.036 4.170 -0.000 0.000 0.240 156 I C 2.438 178.620 176.117 0.108 0.000 1.081 156 I CA 1.747 63.078 61.300 0.053 0.000 1.353 156 I CB -2.240 35.767 38.000 0.011 0.000 1.054 156 I HN 0.020 nan 8.210 nan 0.000 0.407 157 T N 1.133 115.728 114.554 0.067 0.000 2.720 157 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 157 T C 1.976 176.714 174.700 0.064 0.000 1.037 157 T CA 1.936 64.071 62.100 0.058 0.000 1.144 157 T CB -0.314 68.572 68.868 0.030 0.000 0.864 157 T HN 0.296 nan 8.240 nan 0.000 0.444 158 R N 0.573 121.111 120.500 0.063 0.000 2.073 158 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 158 R C 2.084 178.426 176.300 0.070 0.000 1.134 158 R CA 1.563 57.687 56.100 0.040 0.000 0.952 158 R CB -0.998 29.324 30.300 0.036 0.000 0.850 158 R HN 0.392 nan 8.270 nan 0.000 0.433 159 F N 1.614 121.557 119.950 -0.011 0.000 2.102 159 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 159 F C 1.615 177.420 175.800 0.008 0.000 1.105 159 F CA 1.943 59.944 58.000 0.002 0.000 1.239 159 F CB -0.273 38.731 39.000 0.006 0.000 0.991 159 F HN 0.134 nan 8.300 nan 0.000 0.474 160 N N -0.272 118.570 118.700 0.236 0.000 2.166 160 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 160 N C 1.825 177.344 175.510 0.015 0.000 1.019 160 N CA 1.916 55.044 53.050 0.130 0.000 0.856 160 N CB -1.029 37.534 38.487 0.127 0.000 0.993 160 N HN 0.275 nan 8.380 nan 0.000 0.426 161 T N 1.138 115.692 114.554 -0.001 0.000 2.746 161 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 161 T C 1.847 176.498 174.700 -0.083 0.000 1.039 161 T CA 1.135 63.212 62.100 -0.039 0.000 1.142 161 T CB -0.122 68.712 68.868 -0.057 0.000 0.866 161 T HN 0.378 nan 8.240 nan 0.000 0.444 162 Q N 0.596 120.318 119.800 -0.130 0.000 2.050 162 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 162 Q C 2.505 178.452 176.000 -0.090 0.000 0.980 162 Q CA 2.121 57.839 55.803 -0.141 0.000 0.840 162 Q CB -0.332 28.264 28.738 -0.236 0.000 0.898 162 Q HN 0.691 nan 8.270 nan 0.000 0.424 163 T N -1.420 113.013 114.554 -0.201 0.000 2.788 163 T HA -0.115 4.234 4.350 -0.000 0.000 0.268 163 T C 1.701 176.385 174.700 -0.027 0.000 1.044 163 T CA 1.336 63.350 62.100 -0.143 0.000 1.139 163 T CB -0.154 68.631 68.868 -0.138 0.000 0.867 163 T HN 0.251 nan 8.240 nan 0.000 0.454 164 K N 0.415 120.815 120.400 0.000 0.000 2.057 164 K HA 0.100 4.420 4.320 -0.000 0.000 0.206 164 K C 2.471 179.129 176.600 0.096 0.000 1.050 164 K CA 1.538 57.851 56.287 0.044 0.000 0.935 164 K CB -0.296 32.231 32.500 0.045 0.000 0.715 164 K HN 0.403 nan 8.250 nan 0.000 0.439 165 M N 0.433 120.101 119.600 0.113 0.000 2.229 165 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 165 M C 2.068 178.574 176.300 0.343 0.000 1.063 165 M CA 1.250 56.685 55.300 0.225 0.000 1.114 165 M CB -0.124 32.493 32.600 0.027 0.000 1.387 165 M HN 0.115 nan 8.290 nan 0.000 0.420 166 I N -0.131 120.582 120.570 0.239 0.000 2.226 166 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 166 I C 2.437 178.566 176.117 0.019 0.000 1.100 166 I CA 1.212 62.515 61.300 0.005 0.000 1.374 166 I CB -0.284 37.644 38.000 -0.121 0.000 1.057 166 I HN 0.282 nan 8.210 nan 0.000 0.413 167 E N 1.175 121.403 120.200 0.047 0.000 2.031 167 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 167 E C 2.152 178.817 176.600 0.109 0.000 0.994 167 E CA 1.660 58.092 56.400 0.052 0.000 0.800 167 E CB -0.122 29.599 29.700 0.035 0.000 0.752 167 E HN 0.418 nan 8.360 nan 0.000 0.447 168 Q N -0.365 119.524 119.800 0.148 0.000 2.061 168 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 168 Q C 2.335 178.463 176.000 0.214 0.000 0.984 168 Q CA 1.888 57.799 55.803 0.179 0.000 0.846 168 Q CB -0.107 28.766 28.738 0.225 0.000 0.902 168 Q HN 0.249 nan 8.270 nan 0.000 0.421 169 V N 1.163 121.245 119.914 0.280 0.000 2.453 169 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 169 V C 2.475 178.699 176.094 0.217 0.000 1.048 169 V CA 1.808 64.303 62.300 0.326 0.000 1.049 169 V CB -0.671 31.396 31.823 0.408 0.000 0.672 169 V HN 0.438 nan 8.190 nan 0.000 0.457 170 S N 0.041 115.821 115.700 0.133 0.000 2.383 170 S HA -0.296 4.174 4.470 -0.000 0.000 0.227 170 S C 2.002 176.650 174.600 0.080 0.000 1.026 170 S CA 1.564 59.829 58.200 0.108 0.000 0.981 170 S CB -0.464 62.798 63.200 0.105 0.000 0.818 170 S HN 0.669 nan 8.310 nan 0.000 0.472 171 Q N 1.296 121.181 119.800 0.142 0.000 2.084 171 Q HA -0.174 4.165 4.340 -0.000 0.000 0.202 171 Q C 2.005 178.060 176.000 0.091 0.000 0.978 171 Q CA 1.680 57.575 55.803 0.152 0.000 0.844 171 Q CB -0.208 28.647 28.738 0.195 0.000 0.898 171 Q HN 0.768 nan 8.270 nan 0.000 0.426 172 E N 0.238 120.473 120.200 0.059 0.000 2.106 172 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 172 E C 2.044 178.619 176.600 -0.042 0.000 0.984 172 E CA 1.112 57.471 56.400 -0.069 0.000 0.806 172 E CB -0.049 29.505 29.700 -0.244 0.000 0.750 172 E HN 0.457 nan 8.360 nan 0.000 0.458 173 I N 0.496 121.116 120.570 0.084 0.000 2.315 173 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 173 I C 2.243 178.443 176.117 0.139 0.000 1.117 173 I CA 0.676 62.070 61.300 0.157 0.000 1.404 173 I CB -0.130 38.006 38.000 0.226 0.000 1.071 173 I HN 0.077 nan 8.210 nan 0.000 0.419 174 F N 2.172 122.009 119.950 -0.189 0.000 2.084 174 F HA -0.195 4.332 4.527 -0.000 0.000 0.296 174 F C 2.363 178.123 175.800 -0.067 0.000 1.111 174 F CA 1.698 59.450 58.000 -0.414 0.000 1.224 174 F CB -0.309 38.021 39.000 -1.117 0.000 0.991 174 F HN 0.013 nan 8.300 nan 0.000 0.471 175 E N -0.122 119.990 120.200 -0.146 0.000 2.338 175 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 175 E C 2.062 178.602 176.600 -0.101 0.000 1.007 175 E CA 0.756 57.060 56.400 -0.159 0.000 0.849 175 E CB -0.131 29.568 29.700 -0.001 0.000 0.774 175 E HN 0.519 nan 8.360 nan 0.000 0.506 176 R N 0.156 120.636 120.500 -0.033 0.000 2.223 176 R HA 0.124 4.464 4.340 -0.000 0.000 0.198 176 R C 1.360 177.678 176.300 0.030 0.000 0.984 176 R CA 0.435 56.535 56.100 -0.000 0.000 1.018 176 R CB 0.211 30.525 30.300 0.022 0.000 0.945 176 R HN 0.135 nan 8.270 nan 0.000 0.479 177 N N -0.435 118.330 118.700 0.107 0.000 2.210 177 N HA 0.078 4.818 4.740 -0.000 0.000 0.203 177 N C -0.470 175.056 175.510 0.028 0.000 1.175 177 N CA 0.346 53.464 53.050 0.113 0.000 0.894 177 N CB 0.781 39.419 38.487 0.252 0.000 1.041 177 N HN 0.029 nan 8.380 nan 0.000 0.506 178 F N 0.955 120.753 119.950 -0.253 0.000 2.679 178 F HA 0.310 4.837 4.527 -0.000 0.000 0.354 178 F C 0.636 176.167 175.800 -0.447 0.000 1.423 178 F CA -0.680 57.092 58.000 -0.380 0.000 1.141 178 F CB 0.483 38.858 39.000 -1.042 0.000 1.168 178 F HN -0.283 nan 8.300 nan 0.000 0.530 179 S N 0.874 116.514 115.700 -0.100 0.000 3.870 179 S HA 0.112 4.582 4.470 -0.000 0.000 0.198 179 S C 1.741 176.292 174.600 -0.082 0.000 1.336 179 S CA 0.393 58.529 58.200 -0.107 0.000 1.049 179 S CB -0.432 62.713 63.200 -0.091 0.000 1.412 179 S HN 0.698 nan 8.310 nan 0.000 0.448 180 G N 0.304 109.094 108.800 -0.016 0.000 2.603 180 G HA2 0.324 4.284 3.960 -0.000 0.000 0.214 180 G HA3 0.324 4.284 3.960 -0.000 0.000 0.214 180 G C 0.093 174.972 174.900 -0.034 0.000 1.140 180 G CA 0.227 45.341 45.100 0.023 0.000 0.800 180 G HN 0.490 nan 8.290 nan 0.000 0.533 181 F N -1.166 118.820 119.950 0.060 0.000 2.767 181 F HA 0.306 4.833 4.527 -0.000 0.000 0.317 181 F C -0.606 175.268 175.800 0.124 0.000 1.119 181 F CA -1.287 56.762 58.000 0.082 0.000 0.971 181 F CB 1.133 40.191 39.000 0.097 0.000 1.251 181 F HN -0.243 nan 8.300 nan 0.000 0.450 182 K N 1.509 122.117 120.400 0.346 0.000 2.098 182 K HA 0.506 4.826 4.320 -0.000 0.000 0.257 182 K C 0.617 177.387 176.600 0.283 0.000 0.999 182 K CA -0.648 55.798 56.287 0.264 0.000 0.924 182 K CB 1.437 34.037 32.500 0.167 0.000 1.028 182 K HN 0.413 nan 8.250 nan 0.000 0.466 183 V N 1.200 121.282 119.914 0.279 0.000 2.332 183 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 183 V C 2.330 178.490 176.094 0.110 0.000 1.055 183 V CA 2.467 64.891 62.300 0.206 0.000 1.038 183 V CB -0.692 31.254 31.823 0.204 0.000 0.651 183 V HN 0.985 nan 8.190 nan 0.000 0.450 184 S N -0.007 115.754 115.700 0.101 0.000 2.382 184 S HA -0.236 4.234 4.470 -0.000 0.000 0.228 184 S C 1.763 176.394 174.600 0.052 0.000 1.027 184 S CA 1.616 59.854 58.200 0.063 0.000 0.991 184 S CB -0.476 62.760 63.200 0.061 0.000 0.823 184 S HN 0.751 nan 8.310 nan 0.000 0.469 185 E N 1.409 121.662 120.200 0.089 0.000 2.047 185 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 185 E C 2.137 178.719 176.600 -0.030 0.000 0.987 185 E CA 1.356 57.798 56.400 0.070 0.000 0.799 185 E CB -0.467 29.362 29.700 0.215 0.000 0.752 185 E HN 0.541 nan 8.360 nan 0.000 0.449 186 I N 1.559 122.120 120.570 -0.014 0.000 2.151 186 I HA -0.330 3.839 4.170 -0.000 0.000 0.243 186 I C 2.438 178.492 176.117 -0.104 0.000 1.080 186 I CA 1.406 62.651 61.300 -0.091 0.000 1.339 186 I CB -0.296 37.690 38.000 -0.024 0.000 1.039 186 I HN 0.056 nan 8.210 nan 0.000 0.409 187 K N 0.750 121.115 120.400 -0.058 0.000 2.032 187 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 187 K C 2.292 178.854 176.600 -0.064 0.000 1.048 187 K CA 1.675 57.925 56.287 -0.061 0.000 0.927 187 K CB -0.321 32.163 32.500 -0.027 0.000 0.712 187 K HN 0.344 nan 8.250 nan 0.000 0.441 188 A N 1.573 124.364 122.820 -0.048 0.000 1.877 188 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 188 A C 2.145 179.683 177.584 -0.077 0.000 1.186 188 A CA 1.342 53.352 52.037 -0.046 0.000 0.620 188 A CB -0.647 18.339 19.000 -0.024 0.000 0.822 188 A HN 0.190 nan 8.150 nan 0.000 0.443 189 I N -0.330 120.175 120.570 -0.109 0.000 2.208 189 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 189 I C 2.595 178.630 176.117 -0.137 0.000 1.097 189 I CA 1.850 63.065 61.300 -0.140 0.000 1.363 189 I CB -0.711 37.155 38.000 -0.223 0.000 1.051 189 I HN 0.281 nan 8.210 nan 0.000 0.413 190 T N 0.025 114.488 114.554 -0.151 0.000 2.708 190 T HA -0.223 4.127 4.350 -0.000 0.000 0.266 190 T C 1.869 176.485 174.700 -0.140 0.000 1.037 190 T CA 1.289 63.290 62.100 -0.165 0.000 1.146 190 T CB -0.282 68.473 68.868 -0.188 0.000 0.865 190 T HN 0.398 nan 8.240 nan 0.000 0.435 191 Q N 0.751 120.483 119.800 -0.114 0.000 2.112 191 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 191 Q C 2.398 178.329 176.000 -0.116 0.000 0.987 191 Q CA 1.113 56.853 55.803 -0.105 0.000 0.858 191 Q CB -0.238 28.468 28.738 -0.054 0.000 0.905 191 Q HN 0.497 nan 8.270 nan 0.000 0.420 192 N N -0.344 118.298 118.700 -0.097 0.000 2.309 192 N HA -0.106 4.634 4.740 -0.000 0.000 0.182 192 N C 1.539 176.983 175.510 -0.110 0.000 1.018 192 N CA 0.879 53.873 53.050 -0.094 0.000 0.876 192 N CB 0.136 38.576 38.487 -0.078 0.000 0.972 192 N HN 0.203 nan 8.380 nan 0.000 0.434 193 A N 1.259 124.021 122.820 -0.097 0.000 1.872 193 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 193 A C 2.194 179.747 177.584 -0.051 0.000 1.187 193 A CA 0.550 52.567 52.037 -0.032 0.000 0.614 193 A CB -0.501 18.495 19.000 -0.005 0.000 0.826 193 A HN 0.230 nan 8.150 nan 0.000 0.442 194 I N -0.347 120.136 120.570 -0.145 0.000 2.163 194 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 194 I C 2.518 178.487 176.117 -0.246 0.000 1.085 194 I CA 1.264 62.406 61.300 -0.264 0.000 1.347 194 I CB -0.325 37.354 38.000 -0.535 0.000 1.044 194 I HN 0.331 nan 8.210 nan 0.000 0.408 195 L N 0.487 121.586 121.223 -0.206 0.000 2.042 195 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 195 L C 2.657 179.439 176.870 -0.148 0.000 1.076 195 L CA 1.717 56.472 54.840 -0.141 0.000 0.749 195 L CB -0.329 41.670 42.059 -0.100 0.000 0.893 195 L HN 0.340 nan 8.230 nan 0.000 0.432 196 E N -1.267 118.803 120.200 -0.217 0.000 2.072 196 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 196 E C 1.864 178.200 176.600 -0.440 0.000 0.985 196 E CA 1.098 57.283 56.400 -0.358 0.000 0.801 196 E CB 0.137 29.525 29.700 -0.520 0.000 0.750 196 E HN 0.594 nan 8.360 nan 0.000 0.452 197 H N -1.127 117.908 119.070 -0.058 0.000 2.639 197 H HA 0.179 4.735 4.556 -0.000 0.000 0.267 197 H C 0.788 176.101 175.328 -0.025 0.000 0.958 197 H CA 0.147 56.173 56.048 -0.037 0.000 1.221 197 H CB 0.549 30.307 29.762 -0.007 0.000 1.446 197 H HN 0.003 nan 8.280 nan 0.000 0.512 198 V N 0.000 119.932 119.914 0.030 0.000 2.409 198 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 198 V CA 0.000 62.315 62.300 0.024 0.000 1.235 198 V CB 0.000 31.784 31.823 -0.065 0.000 1.184 198 V HN 0.000 nan 8.190 nan 0.000 0.556