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 3coo_1_B DATA FIRST_RESID 42 DATA SEQUENCE GYcSRILRAQ GTRREGYTEF SLRVEGDPDF YKPGTSYRVT LSAAPPSYFR DATA SEQUENCE GFTLIALREX XXXXXEEDHA GTFQIIDEEE TQFMSNcPVA VTESTPRRRT DATA SEQUENCE RIQVFWIAPP AGTGcVILKA SIVQKRIIYF QDEGSLTKKL cEQD 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 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 42 G C 0.000 174.977 174.900 0.128 0.000 0.946 42 G CA 0.000 45.144 45.100 0.072 0.000 0.502 43 Y N -0.866 119.419 120.300 -0.025 0.000 3.215 43 Y HA 0.239 4.786 4.550 -0.005 0.000 0.206 43 Y C 2.272 178.150 175.900 -0.036 0.000 1.054 43 Y CA 1.331 59.414 58.100 -0.029 0.000 1.550 43 Y CB -0.415 38.031 38.460 -0.023 0.000 1.434 43 Y HN 0.390 nan 8.280 nan 0.000 0.391 44 c N 1.460 119.649 118.600 -0.685 0.000 2.429 44 c HA -0.091 4.476 4.570 -0.004 0.000 0.277 44 c C 2.741 176.645 174.090 -0.310 0.000 1.262 44 c CA 2.011 57.989 56.329 -0.585 0.000 1.733 44 c CB -1.207 41.169 42.510 -0.222 0.000 2.010 44 c HN 0.767 nan 8.230 nan 0.000 0.483 45 S N 0.523 116.118 115.700 -0.176 0.000 2.365 45 S HA -0.235 4.232 4.470 -0.004 0.000 0.225 45 S C 1.892 176.371 174.600 -0.201 0.000 1.039 45 S CA 1.653 59.764 58.200 -0.148 0.000 1.033 45 S CB -0.340 62.815 63.200 -0.076 0.000 0.887 45 S HN 0.614 nan 8.310 nan 0.000 0.447 46 R N 1.062 121.455 120.500 -0.179 0.000 2.091 46 R HA -0.062 4.276 4.340 -0.004 0.000 0.238 46 R C 2.454 178.631 176.300 -0.205 0.000 1.136 46 R CA 1.700 57.697 56.100 -0.172 0.000 0.959 46 R CB -0.719 29.516 30.300 -0.108 0.000 0.856 46 R HN 0.653 nan 8.270 nan 0.000 0.437 47 I N -1.598 118.825 120.570 -0.246 0.000 2.286 47 I HA -0.167 4.000 4.170 -0.004 0.000 0.245 47 I C 1.753 177.740 176.117 -0.217 0.000 1.104 47 I CA 1.451 62.616 61.300 -0.225 0.000 1.397 47 I CB -0.537 37.312 38.000 -0.252 0.000 1.072 47 I HN 0.016 nan 8.210 nan 0.000 0.417 48 L N 0.514 121.596 121.223 -0.234 0.000 2.265 48 L HA -0.090 4.248 4.340 -0.004 0.000 0.215 48 L C 2.172 178.871 176.870 -0.286 0.000 1.117 48 L CA 1.288 55.995 54.840 -0.223 0.000 0.782 48 L CB -0.536 41.408 42.059 -0.193 0.000 0.914 48 L HN 0.277 nan 8.230 nan 0.000 0.441 49 R N -0.957 119.325 120.500 -0.363 0.000 2.472 49 R HA 0.236 4.573 4.340 -0.004 0.000 0.279 49 R C 2.037 178.115 176.300 -0.371 0.000 0.953 49 R CA 0.401 56.160 56.100 -0.569 0.000 1.088 49 R CB 0.258 30.046 30.300 -0.854 0.000 1.197 49 R HN 0.154 nan 8.270 nan 0.000 0.536 50 A N 1.082 123.760 122.820 -0.237 0.000 1.933 50 A HA -0.179 4.139 4.320 -0.004 0.000 0.218 50 A C 1.589 179.102 177.584 -0.119 0.000 1.175 50 A CA 1.218 53.161 52.037 -0.157 0.000 0.628 50 A CB -0.031 18.895 19.000 -0.125 0.000 0.814 50 A HN 0.306 nan 8.150 nan 0.000 0.444 51 Q N -0.510 119.218 119.800 -0.119 0.000 2.172 51 Q HA 0.251 4.588 4.340 -0.004 0.000 0.217 51 Q C 0.522 176.484 176.000 -0.063 0.000 0.832 51 Q CA -0.038 55.716 55.803 -0.081 0.000 1.010 51 Q CB 0.730 29.420 28.738 -0.081 0.000 1.133 51 Q HN 0.526 nan 8.270 nan 0.000 0.489 52 G N 0.479 109.248 108.800 -0.053 0.000 2.448 52 G HA2 0.330 4.287 3.960 -0.004 0.000 0.285 52 G HA3 0.330 4.287 3.960 -0.004 0.000 0.285 52 G C -0.523 174.546 174.900 0.282 0.000 1.176 52 G CA -0.069 45.094 45.100 0.104 0.000 0.852 52 G HN -0.078 nan 8.290 nan 0.000 0.530 53 T N 1.427 116.086 114.554 0.174 0.000 2.756 53 T HA 0.299 4.646 4.350 -0.004 0.000 0.290 53 T C 0.478 175.087 174.700 -0.151 0.000 0.985 53 T CA -0.455 61.659 62.100 0.024 0.000 0.955 53 T CB 0.890 69.659 68.868 -0.165 0.000 0.930 53 T HN 0.524 nan 8.240 nan 0.000 0.451 54 R N 3.177 123.450 120.500 -0.378 0.000 2.370 54 R HA 0.224 4.562 4.340 -0.004 0.000 0.309 54 R C 0.006 176.121 176.300 -0.308 0.000 1.059 54 R CA -0.073 55.551 56.100 -0.794 0.000 0.981 54 R CB 0.349 30.296 30.300 -0.589 0.000 0.972 54 R HN 0.487 nan 8.270 nan 0.000 0.437 55 R N 4.298 124.644 120.500 -0.257 0.000 2.487 55 R HA 0.125 4.463 4.340 -0.004 0.000 0.288 55 R C -0.829 175.381 176.300 -0.150 0.000 1.394 55 R CA -0.566 55.470 56.100 -0.107 0.000 1.155 55 R CB 0.780 31.085 30.300 0.009 0.000 1.156 55 R HN 0.644 nan 8.270 nan 0.000 0.553 56 E N 1.541 121.655 120.200 -0.143 0.000 2.374 56 E HA 0.366 4.713 4.350 -0.004 0.000 0.260 56 E C 0.698 177.229 176.600 -0.116 0.000 1.101 56 E CA 0.615 56.936 56.400 -0.132 0.000 0.907 56 E CB 1.283 30.925 29.700 -0.097 0.000 1.014 56 E HN 0.861 nan 8.360 nan 0.000 0.427 57 G N 0.659 109.365 108.800 -0.158 0.000 2.548 57 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.208 57 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.208 57 G C -1.368 173.352 174.900 -0.299 0.000 1.308 57 G CA -0.728 44.293 45.100 -0.132 0.000 0.924 57 G HN 0.359 nan 8.290 nan 0.000 0.540 58 Y N 0.856 121.127 120.300 -0.048 0.000 2.326 58 Y HA 0.681 5.228 4.550 -0.005 0.000 0.337 58 Y C 1.206 177.062 175.900 -0.074 0.000 1.023 58 Y CA 0.381 58.449 58.100 -0.053 0.000 1.143 58 Y CB 2.120 40.553 38.460 -0.047 0.000 1.183 58 Y HN 0.725 nan 8.280 nan 0.000 0.485 59 T N 1.341 115.885 114.554 -0.016 0.000 2.742 59 T HA 0.105 4.453 4.350 -0.004 0.000 0.282 59 T C 0.818 175.433 174.700 -0.143 0.000 1.025 59 T CA -0.744 61.302 62.100 -0.091 0.000 1.020 59 T CB 1.089 69.895 68.868 -0.102 0.000 1.317 59 T HN 0.718 nan 8.240 nan 0.000 0.538 60 E N 0.417 120.424 120.200 -0.321 0.000 2.482 60 E HA 0.002 4.350 4.350 -0.004 0.000 0.196 60 E C -0.623 175.611 176.600 -0.610 0.000 1.047 60 E CA 0.725 56.832 56.400 -0.489 0.000 0.869 60 E CB -0.126 29.180 29.700 -0.658 0.000 0.836 60 E HN 0.408 nan 8.360 nan 0.000 0.520 61 F N 1.179 121.067 119.950 -0.102 0.000 2.444 61 F HA 0.413 4.937 4.527 -0.005 0.000 0.342 61 F C 0.065 175.796 175.800 -0.115 0.000 1.121 61 F CA -0.903 57.028 58.000 -0.115 0.000 0.997 61 F CB 2.132 41.028 39.000 -0.174 0.000 1.130 61 F HN -0.275 nan 8.300 nan 0.000 0.454 62 S N 3.522 119.265 115.700 0.073 0.000 2.532 62 S HA 0.597 5.064 4.470 -0.004 0.000 0.299 62 S C -1.380 173.209 174.600 -0.018 0.000 1.105 62 S CA -0.532 57.680 58.200 0.021 0.000 1.018 62 S CB 1.717 64.938 63.200 0.034 0.000 1.021 62 S HN 0.501 nan 8.310 nan 0.000 0.483 63 L N 4.542 125.743 121.223 -0.037 0.000 2.282 63 L HA 0.653 4.990 4.340 -0.004 0.000 0.288 63 L C -0.362 176.496 176.870 -0.021 0.000 1.033 63 L CA 0.228 55.036 54.840 -0.053 0.000 0.807 63 L CB 0.478 42.494 42.059 -0.071 0.000 1.209 63 L HN 0.659 nan 8.230 nan 0.000 0.423 64 R N 3.097 123.590 120.500 -0.012 0.000 2.836 64 R HA 0.772 5.110 4.340 -0.004 0.000 0.269 64 R C -1.618 174.697 176.300 0.025 0.000 1.010 64 R CA -1.089 55.018 56.100 0.011 0.000 0.930 64 R CB 2.332 32.645 30.300 0.022 0.000 1.218 64 R HN 0.373 nan 8.270 nan 0.000 0.473 65 V N 1.639 121.578 119.914 0.041 0.000 2.409 65 V HA 0.202 4.320 4.120 -0.004 0.000 0.291 65 V C -0.042 176.116 176.094 0.107 0.000 1.020 65 V CA -0.795 61.560 62.300 0.092 0.000 0.848 65 V CB 1.508 33.378 31.823 0.077 0.000 0.990 65 V HN 0.661 nan 8.190 nan 0.000 0.430 66 E N 2.935 123.214 120.200 0.130 0.000 2.465 66 E HA 0.332 4.679 4.350 -0.004 0.000 0.260 66 E C 1.215 177.892 176.600 0.129 0.000 0.980 66 E CA 1.007 57.474 56.400 0.111 0.000 0.927 66 E CB 0.621 30.385 29.700 0.108 0.000 0.934 66 E HN 1.095 nan 8.360 nan 0.000 0.459 67 G N 3.731 112.584 108.800 0.088 0.000 2.175 67 G HA2 -0.340 3.617 3.960 -0.004 0.000 0.244 67 G HA3 -0.340 3.617 3.960 -0.004 0.000 0.244 67 G C 0.285 175.218 174.900 0.056 0.000 0.982 67 G CA 0.081 45.227 45.100 0.076 0.000 0.641 67 G HN 0.837 nan 8.290 nan 0.000 0.527 68 D N 0.468 120.899 120.400 0.053 0.000 2.735 68 D HA -0.123 4.514 4.640 -0.004 0.000 0.235 68 D C -0.867 175.432 176.300 -0.002 0.000 1.175 68 D CA 1.127 55.142 54.000 0.024 0.000 0.683 68 D CB -0.437 40.373 40.800 0.017 0.000 1.008 68 D HN 0.628 nan 8.370 nan 0.000 0.416 69 P HA 0.141 nan 4.420 nan 0.000 0.271 69 P C 0.318 177.538 177.300 -0.132 0.000 1.218 69 P CA -0.223 62.822 63.100 -0.091 0.000 0.780 69 P CB 0.832 32.492 31.700 -0.067 0.000 0.901 70 D N 0.727 120.984 120.400 -0.238 0.000 2.289 70 D HA 0.079 4.717 4.640 -0.004 0.000 0.207 70 D C 0.624 176.945 176.300 0.035 0.000 0.966 70 D CA 1.212 55.157 54.000 -0.092 0.000 0.868 70 D CB -0.055 40.740 40.800 -0.009 0.000 0.943 70 D HN 0.457 nan 8.370 nan 0.000 0.514 71 F N -1.251 118.713 119.950 0.023 0.000 2.779 71 F HA 0.442 4.969 4.527 -0.000 0.000 0.316 71 F C -1.165 174.661 175.800 0.044 0.000 1.164 71 F CA -2.013 55.982 58.000 -0.008 0.000 0.924 71 F CB 0.489 39.449 39.000 -0.066 0.000 1.348 71 F HN -0.194 nan 8.300 nan 0.000 0.467 72 Y N -0.287 120.200 120.300 0.312 0.000 2.387 72 Y HA 0.749 5.302 4.550 0.004 0.000 0.330 72 Y C -0.903 175.263 175.900 0.444 0.000 1.133 72 Y CA -1.409 56.840 58.100 0.248 0.000 1.152 72 Y CB 1.359 39.941 38.460 0.205 0.000 1.215 72 Y HN 0.518 nan 8.280 nan 0.000 0.466 73 K N 4.441 125.235 120.400 0.656 0.000 2.240 73 K HA 0.336 4.654 4.320 -0.004 0.000 0.271 73 K C -2.782 174.077 176.600 0.432 0.000 1.018 73 K CA -1.862 54.689 56.287 0.441 0.000 0.874 73 K CB 1.254 33.955 32.500 0.336 0.000 1.098 73 K HN 0.455 nan 8.250 nan 0.000 0.458 74 P HA -0.150 nan 4.420 nan 0.000 0.259 74 P C 0.738 178.096 177.300 0.098 0.000 1.163 74 P CA 1.256 64.501 63.100 0.242 0.000 0.760 74 P CB 0.344 32.142 31.700 0.163 0.000 0.762 75 G N 1.802 110.601 108.800 -0.002 0.000 2.179 75 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.260 75 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.260 75 G C 0.367 175.209 174.900 -0.097 0.000 0.977 75 G CA 0.234 45.292 45.100 -0.070 0.000 0.641 75 G HN 0.588 nan 8.290 nan 0.000 0.533 76 T N 1.689 116.206 114.554 -0.063 0.000 2.897 76 T HA 0.532 4.880 4.350 -0.004 0.000 0.294 76 T C 0.773 175.278 174.700 -0.324 0.000 1.004 76 T CA 0.492 62.470 62.100 -0.204 0.000 1.106 76 T CB 1.379 70.100 68.868 -0.246 0.000 0.949 76 T HN 1.017 nan 8.240 nan 0.000 0.520 77 S N 2.410 117.883 115.700 -0.377 0.000 2.525 77 S HA 0.575 5.042 4.470 -0.004 0.000 0.278 77 S C -1.162 173.247 174.600 -0.318 0.000 1.234 77 S CA -0.784 57.245 58.200 -0.284 0.000 1.058 77 S CB 0.261 63.256 63.200 -0.342 0.000 0.983 77 S HN 0.571 nan 8.310 nan 0.000 0.495 78 Y N 0.447 120.909 120.300 0.269 0.000 2.446 78 Y HA 0.518 5.064 4.550 -0.006 0.000 0.345 78 Y C 0.525 176.713 175.900 0.480 0.000 0.984 78 Y CA -1.037 57.273 58.100 0.350 0.000 1.058 78 Y CB 1.672 40.372 38.460 0.400 0.000 1.220 78 Y HN 0.673 nan 8.280 nan 0.000 0.455 79 R N 2.404 123.203 120.500 0.499 0.000 2.196 79 R HA 0.560 4.897 4.340 -0.004 0.000 0.340 79 R C -1.612 174.819 176.300 0.219 0.000 1.043 79 R CA -0.338 55.940 56.100 0.297 0.000 0.883 79 R CB 0.353 30.746 30.300 0.154 0.000 1.078 79 R HN 0.562 nan 8.270 nan 0.000 0.462 80 V N 4.345 124.376 119.914 0.195 0.000 2.439 80 V HA 0.327 4.445 4.120 -0.004 0.000 0.282 80 V C 0.314 176.421 176.094 0.022 0.000 1.039 80 V CA -0.457 61.924 62.300 0.135 0.000 0.913 80 V CB 1.629 33.573 31.823 0.202 0.000 0.983 80 V HN 0.937 nan 8.190 nan 0.000 0.460 81 T N 2.922 117.472 114.554 -0.006 0.000 2.887 81 T HA 0.774 5.121 4.350 -0.004 0.000 0.288 81 T C -1.072 173.579 174.700 -0.082 0.000 1.021 81 T CA -0.779 61.292 62.100 -0.049 0.000 1.000 81 T CB 1.866 70.724 68.868 -0.017 0.000 1.034 81 T HN 0.417 nan 8.240 nan 0.000 0.467 82 L N 2.728 123.874 121.223 -0.129 0.000 2.406 82 L HA 0.745 5.083 4.340 -0.004 0.000 0.270 82 L C -0.507 176.340 176.870 -0.039 0.000 0.982 82 L CA -0.077 54.652 54.840 -0.185 0.000 0.843 82 L CB 1.509 43.305 42.059 -0.437 0.000 1.225 82 L HN 1.121 nan 8.230 nan 0.000 0.412 83 S N 3.396 119.125 115.700 0.048 0.000 2.627 83 S HA 0.988 5.456 4.470 -0.004 0.000 0.283 83 S C -0.651 174.113 174.600 0.275 0.000 1.127 83 S CA -0.439 57.894 58.200 0.222 0.000 0.863 83 S CB 1.717 64.993 63.200 0.127 0.000 1.121 83 S HN 1.004 nan 8.310 nan 0.000 0.479 84 A N 0.947 123.982 122.820 0.357 0.000 2.304 84 A HA 0.843 5.161 4.320 -0.004 0.000 0.323 84 A C 0.395 177.995 177.584 0.028 0.000 1.195 84 A CA -0.525 51.638 52.037 0.210 0.000 0.826 84 A CB 0.340 19.585 19.000 0.407 0.000 1.184 84 A HN 1.631 nan 8.150 nan 0.000 0.496 85 A N 4.015 126.770 122.820 -0.109 0.000 2.477 85 A HA 0.571 4.888 4.320 -0.004 0.000 0.246 85 A C -2.413 175.129 177.584 -0.070 0.000 1.078 85 A CA -1.046 50.941 52.037 -0.084 0.000 0.770 85 A CB -0.559 18.369 19.000 -0.120 0.000 1.011 85 A HN 0.583 nan 8.150 nan 0.000 0.494 86 P HA 0.188 nan 4.420 nan 0.000 0.268 86 P C -1.878 175.407 177.300 -0.026 0.000 1.205 86 P CA -0.657 62.439 63.100 -0.007 0.000 0.771 86 P CB 0.128 31.828 31.700 -0.000 0.000 0.858 87 P HA 0.132 nan 4.420 nan 0.000 0.249 87 P C 0.082 177.426 177.300 0.073 0.000 1.583 87 P CA 0.099 63.220 63.100 0.034 0.000 0.988 87 P CB 0.411 32.134 31.700 0.038 0.000 1.530 88 S N 0.799 116.502 115.700 0.005 0.000 2.634 88 S HA 0.516 4.984 4.470 -0.004 0.000 0.261 88 S C -0.500 174.203 174.600 0.171 0.000 1.271 88 S CA -0.278 57.907 58.200 -0.026 0.000 0.985 88 S CB 0.154 63.204 63.200 -0.250 0.000 0.968 88 S HN 0.312 nan 8.310 nan 0.000 0.568 89 Y N -0.804 119.636 120.300 0.233 0.000 2.713 89 Y HA 0.703 5.250 4.550 -0.004 0.000 0.335 89 Y C -1.313 174.865 175.900 0.463 0.000 1.222 89 Y CA -1.868 56.381 58.100 0.248 0.000 1.061 89 Y CB 0.450 38.941 38.460 0.053 0.000 1.314 89 Y HN 0.620 nan 8.280 nan 0.000 0.453 90 F N -0.929 119.256 119.950 0.392 0.000 2.603 90 F HA 0.815 5.340 4.527 -0.004 0.000 0.317 90 F C 0.107 176.069 175.800 0.270 0.000 1.066 90 F CA -1.431 56.685 58.000 0.192 0.000 0.941 90 F CB 2.245 41.200 39.000 -0.076 0.000 1.291 90 F HN 0.572 nan 8.300 nan 0.000 0.472 91 R N 0.432 121.133 120.500 0.334 0.000 2.344 91 R HA 0.471 4.809 4.340 -0.004 0.000 0.209 91 R C 0.065 176.504 176.300 0.231 0.000 0.886 91 R CA 0.178 56.399 56.100 0.201 0.000 1.040 91 R CB 1.236 31.644 30.300 0.180 0.000 1.114 91 R HN 0.960 nan 8.270 nan 0.000 0.547 92 G N 0.718 109.728 108.800 0.351 0.000 2.704 92 G HA2 0.518 4.475 3.960 -0.004 0.000 0.293 92 G HA3 0.518 4.475 3.960 -0.004 0.000 0.293 92 G C -1.347 173.767 174.900 0.357 0.000 1.421 92 G CA -0.589 44.671 45.100 0.266 0.000 0.870 92 G HN 0.093 nan 8.290 nan 0.000 0.492 93 F N -1.050 118.923 119.950 0.039 0.000 2.741 93 F HA 0.880 5.404 4.527 -0.004 0.000 0.313 93 F C -0.494 175.252 175.800 -0.090 0.000 1.153 93 F CA -0.771 57.173 58.000 -0.095 0.000 0.931 93 F CB 1.591 40.471 39.000 -0.199 0.000 1.335 93 F HN 0.816 nan 8.300 nan 0.000 0.460 94 T N 0.408 114.908 114.554 -0.090 0.000 2.906 94 T HA 0.777 5.124 4.350 -0.004 0.000 0.295 94 T C -1.791 172.957 174.700 0.080 0.000 1.075 94 T CA -0.784 61.209 62.100 -0.179 0.000 1.005 94 T CB 2.001 70.774 68.868 -0.158 0.000 1.136 94 T HN 1.116 nan 8.240 nan 0.000 0.498 95 L N 2.047 123.275 121.223 0.008 0.000 2.493 95 L HA 0.741 5.079 4.340 -0.004 0.000 0.265 95 L C -1.713 175.123 176.870 -0.056 0.000 0.954 95 L CA -1.020 53.805 54.840 -0.025 0.000 0.844 95 L CB 1.834 43.827 42.059 -0.109 0.000 1.302 95 L HN 0.874 nan 8.230 nan 0.000 0.405 96 I N 2.934 123.558 120.570 0.091 0.000 2.865 96 I HA 0.712 4.880 4.170 -0.004 0.000 0.302 96 I C -0.852 175.450 176.117 0.309 0.000 1.140 96 I CA -0.502 60.950 61.300 0.253 0.000 1.021 96 I CB 2.372 40.449 38.000 0.128 0.000 1.233 96 I HN 0.699 nan 8.210 nan 0.000 0.427 97 A N 7.605 130.629 122.820 0.340 0.000 2.318 97 A HA 0.814 5.131 4.320 -0.004 0.000 0.324 97 A C -1.179 176.458 177.584 0.087 0.000 1.170 97 A CA -0.533 51.560 52.037 0.093 0.000 0.810 97 A CB 1.002 19.947 19.000 -0.092 0.000 1.198 97 A HN 0.568 nan 8.150 nan 0.000 0.484 98 L N -0.295 120.956 121.223 0.046 0.000 2.350 98 L HA 0.681 5.018 4.340 -0.004 0.000 0.260 98 L C -0.395 176.513 176.870 0.062 0.000 1.015 98 L CA -0.949 53.928 54.840 0.062 0.000 0.821 98 L CB 1.382 43.478 42.059 0.061 0.000 1.370 98 L HN 0.779 nan 8.230 nan 0.000 0.416 99 R N 0.886 121.433 120.500 0.080 0.000 2.537 99 R HA 0.169 4.506 4.340 -0.004 0.000 0.280 99 R C 0.244 176.588 176.300 0.073 0.000 1.058 99 R CA -0.320 55.834 56.100 0.090 0.000 1.057 99 R CB 1.077 31.437 30.300 0.099 0.000 0.973 99 R HN 0.668 nan 8.270 nan 0.000 0.438 108 E N 1.087 121.319 120.200 0.054 0.000 2.417 108 E HA 0.338 4.685 4.350 -0.004 0.000 0.200 108 E C -0.916 175.711 176.600 0.045 0.000 0.791 108 E CA -0.520 55.907 56.400 0.046 0.000 0.911 108 E CB 1.316 31.038 29.700 0.037 0.000 1.936 108 E HN 0.281 nan 8.360 nan 0.000 0.395 109 D N 0.323 120.726 120.400 0.005 0.000 2.908 109 D HA 0.125 4.762 4.640 -0.004 0.000 0.361 109 D C -0.948 175.292 176.300 -0.100 0.000 1.416 109 D CA 0.056 54.046 54.000 -0.017 0.000 0.796 109 D CB 0.272 41.065 40.800 -0.012 0.000 1.185 109 D HN 0.259 nan 8.370 nan 0.000 0.451 110 H N 0.747 119.842 119.070 0.042 0.000 2.483 110 H HA 0.392 4.946 4.556 -0.004 0.000 0.224 110 H C 0.300 175.649 175.328 0.034 0.000 1.690 110 H CA -0.097 55.967 56.048 0.027 0.000 1.217 110 H CB 0.509 30.282 29.762 0.019 0.000 1.619 110 H HN 0.098 nan 8.280 nan 0.000 0.528 111 A N 0.814 123.717 122.820 0.138 0.000 2.911 111 A HA 0.537 4.855 4.320 -0.004 0.000 0.304 111 A C 1.176 178.885 177.584 0.209 0.000 1.144 111 A CA -0.005 52.125 52.037 0.155 0.000 0.988 111 A CB -0.158 18.925 19.000 0.139 0.000 1.141 111 A HN 0.649 nan 8.150 nan 0.000 0.552 112 G N -0.367 108.447 108.800 0.024 0.000 2.741 112 G HA2 0.029 3.987 3.960 -0.004 0.000 0.222 112 G HA3 0.029 3.987 3.960 -0.004 0.000 0.222 112 G C -0.312 174.481 174.900 -0.179 0.000 1.364 112 G CA -0.238 44.713 45.100 -0.249 0.000 0.866 112 G HN 1.060 nan 8.290 nan 0.000 0.555 113 T N 0.546 114.892 114.554 -0.347 0.000 2.928 113 T HA 0.585 4.932 4.350 -0.004 0.000 0.296 113 T C -0.511 174.166 174.700 -0.038 0.000 1.000 113 T CA -0.372 61.659 62.100 -0.115 0.000 0.989 113 T CB 1.295 70.126 68.868 -0.062 0.000 1.005 113 T HN 0.554 nan 8.240 nan 0.000 0.442 114 F N 2.185 122.365 119.950 0.384 0.000 2.382 114 F HA 0.505 5.029 4.527 -0.004 0.000 0.331 114 F C 0.850 176.921 175.800 0.452 0.000 1.121 114 F CA -0.600 57.670 58.000 0.451 0.000 1.183 114 F CB 0.968 40.251 39.000 0.472 0.000 1.207 114 F HN 0.382 nan 8.300 nan 0.000 0.555 115 Q N 2.856 123.004 119.800 0.580 0.000 2.304 115 Q HA 0.380 4.717 4.340 -0.004 0.000 0.270 115 Q C -1.324 174.840 176.000 0.273 0.000 1.035 115 Q CA -0.851 55.214 55.803 0.436 0.000 0.781 115 Q CB 1.571 30.543 28.738 0.389 0.000 1.261 115 Q HN 0.430 nan 8.270 nan 0.000 0.444 116 I N 5.542 126.158 120.570 0.077 0.000 2.556 116 I HA -0.014 4.154 4.170 -0.004 0.000 0.284 116 I C 1.142 177.282 176.117 0.037 0.000 1.114 116 I CA 0.647 61.915 61.300 -0.054 0.000 1.418 116 I CB 0.484 38.373 38.000 -0.185 0.000 1.394 116 I HN 0.827 nan 8.210 nan 0.000 0.552 117 I N 3.421 123.970 120.570 -0.034 0.000 2.685 117 I HA 0.024 4.191 4.170 -0.004 0.000 0.251 117 I C 0.186 176.287 176.117 -0.026 0.000 1.102 117 I CA 0.673 61.947 61.300 -0.044 0.000 1.442 117 I CB 0.205 38.081 38.000 -0.206 0.000 1.194 117 I HN 0.455 nan 8.210 nan 0.000 0.448 118 D N 1.494 121.867 120.400 -0.045 0.000 2.460 118 D HA 0.156 4.794 4.640 -0.004 0.000 0.232 118 D C 0.316 176.604 176.300 -0.019 0.000 1.079 118 D CA -0.005 53.980 54.000 -0.026 0.000 0.864 118 D CB 1.802 42.584 40.800 -0.030 0.000 1.048 118 D HN 0.123 nan 8.370 nan 0.000 0.523 119 E N 0.970 121.164 120.200 -0.011 0.000 2.268 119 E HA -0.129 4.218 4.350 -0.004 0.000 0.195 119 E C 1.176 177.773 176.600 -0.005 0.000 0.995 119 E CA 0.862 57.255 56.400 -0.011 0.000 0.836 119 E CB 0.331 30.032 29.700 0.003 0.000 0.763 119 E HN 0.453 nan 8.360 nan 0.000 0.491 120 E N 0.102 120.301 120.200 -0.002 0.000 2.268 120 E HA -0.157 4.191 4.350 -0.004 0.000 0.195 120 E C 1.332 177.935 176.600 0.004 0.000 0.995 120 E CA 0.737 57.136 56.400 -0.001 0.000 0.836 120 E CB 0.206 29.903 29.700 -0.004 0.000 0.763 120 E HN 0.183 nan 8.360 nan 0.000 0.491 121 E N -0.387 119.820 120.200 0.013 0.000 2.453 121 E HA 0.046 4.394 4.350 -0.004 0.000 0.211 121 E C 0.562 177.219 176.600 0.095 0.000 0.897 121 E CA 0.596 57.022 56.400 0.042 0.000 1.063 121 E CB 1.315 31.031 29.700 0.027 0.000 1.080 121 E HN 0.195 nan 8.360 nan 0.000 0.512 122 T N -0.707 113.880 114.554 0.054 0.000 2.883 122 T HA 0.632 4.980 4.350 -0.004 0.000 0.301 122 T C -0.714 173.951 174.700 -0.058 0.000 1.158 122 T CA -0.876 61.264 62.100 0.066 0.000 1.007 122 T CB 2.664 71.604 68.868 0.120 0.000 1.186 122 T HN 0.011 nan 8.240 nan 0.000 0.499 123 Q N 0.355 120.078 119.800 -0.128 0.000 2.687 123 Q HA 0.569 4.907 4.340 -0.004 0.000 0.295 123 Q C -1.679 174.184 176.000 -0.229 0.000 0.920 123 Q CA -1.170 54.523 55.803 -0.184 0.000 0.766 123 Q CB 0.652 29.351 28.738 -0.065 0.000 1.467 123 Q HN 0.506 nan 8.270 nan 0.000 0.415 124 F N 1.331 121.290 119.950 0.016 0.000 2.471 124 F HA 0.260 4.784 4.527 -0.005 0.000 0.353 124 F C 0.825 176.611 175.800 -0.024 0.000 1.113 124 F CA -0.304 57.703 58.000 0.011 0.000 1.262 124 F CB 0.670 39.699 39.000 0.049 0.000 1.146 124 F HN 0.504 nan 8.300 nan 0.000 0.578 125 M N 2.822 122.512 119.600 0.150 0.000 2.162 125 M HA 0.096 4.573 4.480 -0.004 0.000 0.356 125 M C 1.170 177.512 176.300 0.070 0.000 1.303 125 M CA -0.148 55.179 55.300 0.044 0.000 1.116 125 M CB 0.931 33.516 32.600 -0.025 0.000 1.632 125 M HN 0.846 nan 8.290 nan 0.000 0.469 126 S N 3.072 118.800 115.700 0.046 0.000 2.399 126 S HA -0.161 4.306 4.470 -0.004 0.000 0.231 126 S C 0.959 175.580 174.600 0.035 0.000 1.022 126 S CA 1.807 60.034 58.200 0.045 0.000 0.983 126 S CB -0.631 62.587 63.200 0.031 0.000 0.803 126 S HN 0.909 nan 8.310 nan 0.000 0.480 127 N N 0.404 119.112 118.700 0.013 0.000 2.381 127 N HA 0.066 4.803 4.740 -0.004 0.000 0.182 127 N C 0.384 175.908 175.510 0.023 0.000 1.025 127 N CA 0.994 54.047 53.050 0.004 0.000 0.888 127 N CB -0.076 38.384 38.487 -0.046 0.000 0.965 127 N HN 0.562 nan 8.380 nan 0.000 0.438 128 c N 0.116 118.735 118.600 0.032 0.000 3.354 128 c HA 0.341 4.908 4.570 -0.004 0.000 0.314 128 c C -2.194 171.948 174.090 0.088 0.000 1.019 128 c CA -1.362 55.005 56.329 0.064 0.000 1.293 128 c CB 0.263 42.753 42.510 -0.034 0.000 1.747 128 c HN 0.139 nan 8.230 nan 0.000 0.580 129 P HA -0.060 nan 4.420 nan 0.000 0.225 129 P C 1.376 178.699 177.300 0.039 0.000 1.148 129 P CA 1.008 64.135 63.100 0.046 0.000 0.779 129 P CB 0.276 31.960 31.700 -0.027 0.000 0.780 130 V N -1.292 118.680 119.914 0.097 0.000 3.306 130 V HA 0.172 4.290 4.120 -0.004 0.000 0.264 130 V C 0.957 177.255 176.094 0.340 0.000 1.149 130 V CA 0.627 63.026 62.300 0.165 0.000 1.143 130 V CB -0.878 31.018 31.823 0.122 0.000 0.767 130 V HN 0.022 nan 8.190 nan 0.000 0.476 131 A N -0.397 122.575 122.820 0.253 0.000 2.295 131 A HA 0.671 4.988 4.320 -0.004 0.000 0.318 131 A C -0.541 177.135 177.584 0.154 0.000 1.134 131 A CA -0.275 51.872 52.037 0.183 0.000 0.827 131 A CB 1.335 20.367 19.000 0.054 0.000 1.136 131 A HN 0.107 nan 8.150 nan 0.000 0.493 132 V N 0.676 120.555 119.914 -0.059 0.000 2.630 132 V HA 0.802 4.919 4.120 -0.004 0.000 0.305 132 V C 0.479 176.397 176.094 -0.292 0.000 1.046 132 V CA -0.045 62.163 62.300 -0.154 0.000 0.934 132 V CB 1.726 33.377 31.823 -0.288 0.000 1.003 132 V HN 1.128 nan 8.190 nan 0.000 0.451 133 T N 1.539 115.816 114.554 -0.462 0.000 2.769 133 T HA 0.323 4.671 4.350 -0.004 0.000 0.306 133 T C -1.256 172.936 174.700 -0.847 0.000 1.400 133 T CA -0.632 60.894 62.100 -0.958 0.000 1.007 133 T CB 1.743 70.313 68.868 -0.497 0.000 1.392 133 T HN 0.919 nan 8.240 nan 0.000 0.500 134 E N 1.423 121.111 120.200 -0.854 0.000 2.383 134 E HA 0.202 4.549 4.350 -0.004 0.000 0.264 134 E C 0.939 177.475 176.600 -0.105 0.000 1.050 134 E CA 0.262 56.545 56.400 -0.194 0.000 0.896 134 E CB 1.219 30.928 29.700 0.014 0.000 0.982 134 E HN 0.652 nan 8.360 nan 0.000 0.424 135 S N 1.885 117.575 115.700 -0.016 0.000 2.436 135 S HA 0.011 4.478 4.470 -0.004 0.000 0.228 135 S C 0.821 175.410 174.600 -0.018 0.000 1.014 135 S CA 0.754 58.941 58.200 -0.022 0.000 0.950 135 S CB 0.034 63.230 63.200 -0.005 0.000 0.784 135 S HN 0.700 nan 8.310 nan 0.000 0.504 136 T N 2.186 116.736 114.554 -0.006 0.000 2.957 136 T HA 0.440 4.787 4.350 -0.004 0.000 0.336 136 T C -3.389 171.316 174.700 0.008 0.000 1.462 136 T CA -1.539 60.557 62.100 -0.006 0.000 1.073 136 T CB 1.822 70.687 68.868 -0.006 0.000 1.319 136 T HN -0.060 nan 8.240 nan 0.000 0.485 137 P HA 0.392 nan 4.420 nan 0.000 0.271 137 P C -0.864 176.441 177.300 0.008 0.000 1.226 137 P CA -0.015 63.099 63.100 0.022 0.000 0.765 137 P CB 0.187 31.899 31.700 0.019 0.000 0.835 138 R N 1.459 121.961 120.500 0.003 0.000 2.824 138 R HA 0.323 4.661 4.340 -0.004 0.000 0.267 138 R C -1.102 175.153 176.300 -0.075 0.000 1.035 138 R CA -1.026 55.051 56.100 -0.039 0.000 0.887 138 R CB 0.962 31.235 30.300 -0.046 0.000 1.262 138 R HN 0.222 nan 8.270 nan 0.000 0.487 139 R N 2.702 123.119 120.500 -0.138 0.000 2.401 139 R HA 0.315 4.653 4.340 -0.004 0.000 0.299 139 R C -0.339 175.828 176.300 -0.222 0.000 1.064 139 R CA -0.215 55.758 56.100 -0.211 0.000 1.000 139 R CB 0.639 30.644 30.300 -0.491 0.000 0.973 139 R HN 0.548 nan 8.270 nan 0.000 0.438 140 R N 0.425 120.738 120.500 -0.312 0.000 2.808 140 R HA 0.276 4.614 4.340 -0.004 0.000 0.272 140 R C 0.152 176.163 176.300 -0.481 0.000 0.995 140 R CA -0.649 55.185 56.100 -0.442 0.000 0.917 140 R CB 2.131 32.019 30.300 -0.686 0.000 1.217 140 R HN 0.444 nan 8.270 nan 0.000 0.471 141 T N -0.129 114.267 114.554 -0.263 0.000 2.959 141 T HA 0.219 4.567 4.350 -0.004 0.000 0.254 141 T C -0.342 174.414 174.700 0.095 0.000 1.003 141 T CA 0.272 62.353 62.100 -0.031 0.000 0.950 141 T CB 0.323 69.196 68.868 0.008 0.000 1.090 141 T HN 0.400 nan 8.240 nan 0.000 0.503 142 R N 1.079 121.581 120.500 0.002 0.000 2.604 142 R HA 0.508 4.846 4.340 -0.004 0.000 0.261 142 R C -2.018 174.307 176.300 0.040 0.000 1.080 142 R CA -0.630 55.535 56.100 0.109 0.000 0.917 142 R CB 1.059 31.386 30.300 0.046 0.000 1.252 142 R HN 0.241 nan 8.270 nan 0.000 0.456 143 I N -0.119 120.479 120.570 0.046 0.000 3.002 143 I HA 0.589 4.757 4.170 -0.004 0.000 0.310 143 I C -1.153 174.881 176.117 -0.138 0.000 1.087 143 I CA -0.631 60.608 61.300 -0.101 0.000 1.017 143 I CB 2.217 40.054 38.000 -0.271 0.000 1.226 143 I HN 0.691 nan 8.210 nan 0.000 0.443 144 Q N 2.172 121.888 119.800 -0.139 0.000 2.416 144 Q HA 0.924 5.261 4.340 -0.004 0.000 0.281 144 Q C -1.787 174.116 176.000 -0.161 0.000 1.067 144 Q CA -1.041 54.675 55.803 -0.145 0.000 0.809 144 Q CB 2.839 31.489 28.738 -0.147 0.000 1.418 144 Q HN 0.599 nan 8.270 nan 0.000 0.411 145 V N 0.643 120.472 119.914 -0.141 0.000 3.188 145 V HA 0.528 4.646 4.120 -0.004 0.000 0.305 145 V C -1.202 174.861 176.094 -0.051 0.000 1.232 145 V CA -0.881 61.367 62.300 -0.085 0.000 1.043 145 V CB 1.973 33.801 31.823 0.009 0.000 1.068 145 V HN 0.715 nan 8.190 nan 0.000 0.439 146 F N 1.274 121.372 119.950 0.246 0.000 2.375 146 F HA 0.527 5.051 4.527 -0.005 0.000 0.333 146 F C -0.295 175.794 175.800 0.482 0.000 1.104 146 F CA -0.434 57.742 58.000 0.295 0.000 1.149 146 F CB 1.164 40.275 39.000 0.185 0.000 1.190 146 F HN 0.621 nan 8.300 nan 0.000 0.533 147 W N 5.920 127.500 121.300 0.466 0.000 2.554 147 W HA 0.643 5.298 4.660 -0.008 0.000 0.324 147 W C -1.598 175.025 176.519 0.174 0.000 1.018 147 W CA -1.119 56.353 57.345 0.212 0.000 1.243 147 W CB 0.816 30.333 29.460 0.095 0.000 1.345 147 W HN 0.299 nan 8.180 nan 0.000 0.441 148 I N 6.977 127.275 120.570 -0.454 0.000 2.301 148 I HA 0.318 4.485 4.170 -0.004 0.000 0.292 148 I C 1.039 176.509 176.117 -1.079 0.000 1.046 148 I CA -0.759 60.220 61.300 -0.536 0.000 1.282 148 I CB 0.385 38.211 38.000 -0.290 0.000 1.409 148 I HN 0.609 nan 8.210 nan 0.000 0.484 149 A N 9.863 132.075 122.820 -1.013 0.000 2.531 149 A HA 0.305 4.622 4.320 -0.004 0.000 0.236 149 A C -2.102 175.107 177.584 -0.625 0.000 1.062 149 A CA -0.685 50.645 52.037 -1.178 0.000 0.760 149 A CB -0.511 18.282 19.000 -0.346 0.000 0.995 149 A HN 0.487 nan 8.150 nan 0.000 0.501 150 P HA 0.333 nan 4.420 nan 0.000 0.277 150 P C -2.727 174.561 177.300 -0.020 0.000 1.271 150 P CA -1.603 61.373 63.100 -0.207 0.000 0.795 150 P CB -0.585 31.044 31.700 -0.117 0.000 1.101 151 P HA 0.092 nan 4.420 nan 0.000 0.270 151 P C -0.330 177.033 177.300 0.105 0.000 1.223 151 P CA 0.065 63.188 63.100 0.039 0.000 0.785 151 P CB -0.031 31.666 31.700 -0.005 0.000 0.923 152 A N 1.843 124.716 122.820 0.089 0.000 2.531 152 A HA 0.395 4.713 4.320 -0.004 0.000 0.236 152 A C 1.509 179.127 177.584 0.058 0.000 1.062 152 A CA 0.930 53.013 52.037 0.077 0.000 0.760 152 A CB -1.489 17.532 19.000 0.035 0.000 0.995 152 A HN 0.885 nan 8.150 nan 0.000 0.501 153 G N 1.313 110.148 108.800 0.058 0.000 2.194 153 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.236 153 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.236 153 G C 0.956 175.901 174.900 0.075 0.000 0.987 153 G CA 0.909 46.037 45.100 0.046 0.000 0.635 153 G HN 1.057 nan 8.290 nan 0.000 0.520 154 T N 0.706 115.337 114.554 0.129 0.000 2.867 154 T HA 0.379 4.727 4.350 -0.004 0.000 0.268 154 T C 1.992 176.798 174.700 0.176 0.000 1.057 154 T CA 2.210 64.403 62.100 0.155 0.000 1.136 154 T CB -0.437 68.545 68.868 0.190 0.000 0.874 154 T HN 2.235 nan 8.240 nan 0.000 0.466 155 G N 0.073 108.991 108.800 0.198 0.000 2.681 155 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.220 155 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.220 155 G C -0.053 175.004 174.900 0.262 0.000 1.353 155 G CA -0.703 44.496 45.100 0.165 0.000 0.872 155 G HN 0.554 nan 8.290 nan 0.000 0.557 156 c N -0.472 118.242 118.600 0.190 0.000 2.662 156 c HA 0.525 5.092 4.570 -0.004 0.000 0.420 156 c C 1.157 175.370 174.090 0.206 0.000 1.314 156 c CA -0.194 56.266 56.329 0.218 0.000 1.963 156 c CB 0.044 42.630 42.510 0.126 0.000 2.686 156 c HN 0.717 nan 8.230 nan 0.000 0.609 157 V N 4.990 125.033 119.914 0.215 0.000 2.555 157 V HA 0.514 4.632 4.120 -0.004 0.000 0.302 157 V C -0.101 175.984 176.094 -0.016 0.000 1.038 157 V CA -0.378 61.973 62.300 0.085 0.000 0.887 157 V CB 1.625 33.480 31.823 0.054 0.000 0.991 157 V HN 0.613 nan 8.190 nan 0.000 0.434 158 I N 5.300 125.847 120.570 -0.039 0.000 2.362 158 I HA 0.404 4.571 4.170 -0.004 0.000 0.289 158 I C -0.722 175.330 176.117 -0.107 0.000 0.994 158 I CA -0.768 60.494 61.300 -0.063 0.000 1.158 158 I CB 1.485 39.478 38.000 -0.012 0.000 1.315 158 I HN 0.273 nan 8.210 nan 0.000 0.451 159 L N 6.792 127.918 121.223 -0.162 0.000 2.289 159 L HA 0.460 4.798 4.340 -0.004 0.000 0.285 159 L C 0.171 177.008 176.870 -0.054 0.000 1.049 159 L CA -0.323 54.438 54.840 -0.133 0.000 0.804 159 L CB 0.659 42.589 42.059 -0.216 0.000 1.195 159 L HN 0.505 nan 8.230 nan 0.000 0.428 160 K N 2.504 122.902 120.400 -0.004 0.000 2.482 160 K HA 0.840 5.157 4.320 -0.004 0.000 0.251 160 K C -1.111 175.493 176.600 0.008 0.000 0.936 160 K CA -0.633 55.655 56.287 0.002 0.000 0.791 160 K CB 2.587 35.101 32.500 0.023 0.000 1.213 160 K HN 0.648 nan 8.250 nan 0.000 0.428 161 A N 1.377 124.192 122.820 -0.009 0.000 2.365 161 A HA 0.719 5.036 4.320 -0.004 0.000 0.318 161 A C -0.550 177.034 177.584 -0.000 0.000 1.091 161 A CA -0.656 51.373 52.037 -0.013 0.000 0.763 161 A CB 1.302 20.258 19.000 -0.073 0.000 1.248 161 A HN 0.684 nan 8.150 nan 0.000 0.442 162 S N 1.472 117.177 115.700 0.009 0.000 2.607 162 S HA 0.867 5.335 4.470 -0.004 0.000 0.303 162 S C -0.676 173.894 174.600 -0.051 0.000 1.086 162 S CA -0.630 57.581 58.200 0.018 0.000 0.995 162 S CB 1.288 64.506 63.200 0.030 0.000 1.084 162 S HN 0.575 nan 8.310 nan 0.000 0.507 163 I N 1.671 122.191 120.570 -0.082 0.000 2.619 163 I HA 0.517 4.684 4.170 -0.004 0.000 0.292 163 I C -1.169 174.891 176.117 -0.096 0.000 1.100 163 I CA -0.780 60.379 61.300 -0.235 0.000 1.043 163 I CB 2.022 39.638 38.000 -0.640 0.000 1.239 163 I HN 0.687 nan 8.210 nan 0.000 0.420 164 V N 7.043 126.932 119.914 -0.042 0.000 2.531 164 V HA 0.368 4.486 4.120 -0.004 0.000 0.301 164 V C 0.366 176.508 176.094 0.080 0.000 1.034 164 V CA -0.041 62.267 62.300 0.013 0.000 0.865 164 V CB 2.012 33.838 31.823 0.006 0.000 0.995 164 V HN 0.973 nan 8.190 nan 0.000 0.424 165 Q N 4.911 124.766 119.800 0.092 0.000 2.304 165 Q HA 0.219 4.556 4.340 -0.004 0.000 0.204 165 Q C 1.113 177.202 176.000 0.148 0.000 0.936 165 Q CA 0.870 56.740 55.803 0.112 0.000 0.878 165 Q CB 0.424 29.201 28.738 0.065 0.000 0.983 165 Q HN 0.848 nan 8.270 nan 0.000 0.516 166 K N -1.545 118.921 120.400 0.111 0.000 2.644 166 K HA 0.302 4.619 4.320 -0.004 0.000 0.231 166 K C 1.767 178.402 176.600 0.058 0.000 1.493 166 K CA -0.222 56.128 56.287 0.105 0.000 0.836 166 K CB 0.540 33.102 32.500 0.103 0.000 1.853 166 K HN -0.142 nan 8.250 nan 0.000 0.390 167 R N 0.360 120.878 120.500 0.031 0.000 2.215 167 R HA 0.348 4.685 4.340 -0.004 0.000 0.190 167 R C 0.490 176.755 176.300 -0.058 0.000 0.968 167 R CA -0.053 56.044 56.100 -0.006 0.000 1.122 167 R CB 0.265 30.562 30.300 -0.005 0.000 1.151 167 R HN 0.062 nan 8.270 nan 0.000 0.582 168 I N 2.790 123.304 120.570 -0.093 0.000 2.618 168 I HA 0.034 4.201 4.170 -0.004 0.000 0.284 168 I C -0.084 175.807 176.117 -0.377 0.000 1.146 168 I CA 0.245 61.386 61.300 -0.265 0.000 1.425 168 I CB 0.602 38.392 38.000 -0.350 0.000 1.383 168 I HN 0.015 nan 8.210 nan 0.000 0.562 169 I N 7.271 127.627 120.570 -0.356 0.000 2.330 169 I HA 0.239 4.406 4.170 -0.004 0.000 0.289 169 I C -0.704 175.244 176.117 -0.282 0.000 1.001 169 I CA -0.378 60.777 61.300 -0.242 0.000 1.193 169 I CB 0.493 38.427 38.000 -0.111 0.000 1.345 169 I HN 0.326 nan 8.210 nan 0.000 0.461 170 Y N 7.038 127.357 120.300 0.033 0.000 2.323 170 Y HA 0.610 5.158 4.550 -0.004 0.000 0.331 170 Y C -0.054 175.915 175.900 0.116 0.000 1.092 170 Y CA -0.610 57.511 58.100 0.035 0.000 1.150 170 Y CB 1.119 39.556 38.460 -0.040 0.000 1.200 170 Y HN 0.463 nan 8.280 nan 0.000 0.472 171 F N 0.004 120.005 119.950 0.084 0.000 2.685 171 F HA 0.813 5.337 4.527 -0.005 0.000 0.315 171 F C -1.467 174.344 175.800 0.018 0.000 1.126 171 F CA -1.268 56.742 58.000 0.018 0.000 0.950 171 F CB 1.730 40.717 39.000 -0.021 0.000 1.360 171 F HN 0.502 nan 8.300 nan 0.000 0.469 172 Q N -0.360 119.413 119.800 -0.044 0.000 2.738 172 Q HA 0.395 4.733 4.340 -0.004 0.000 0.301 172 Q C -1.670 174.342 176.000 0.020 0.000 0.901 172 Q CA -0.829 54.872 55.803 -0.169 0.000 0.756 172 Q CB 2.128 30.770 28.738 -0.159 0.000 1.463 172 Q HN 0.562 nan 8.270 nan 0.000 0.432 173 D N -0.241 120.152 120.400 -0.012 0.000 2.355 173 D HA 0.209 4.846 4.640 -0.004 0.000 0.206 173 D C -0.606 175.682 176.300 -0.021 0.000 1.010 173 D CA 0.778 54.789 54.000 0.017 0.000 0.875 173 D CB 0.785 41.603 40.800 0.030 0.000 0.966 173 D HN 0.434 nan 8.370 nan 0.000 0.512 174 E N -1.218 118.945 120.200 -0.061 0.000 2.390 174 E HA 0.553 4.901 4.350 -0.004 0.000 0.277 174 E C -0.193 176.301 176.600 -0.177 0.000 0.939 174 E CA -0.663 55.686 56.400 -0.085 0.000 0.769 174 E CB 2.790 32.465 29.700 -0.042 0.000 1.251 174 E HN 0.050 nan 8.360 nan 0.000 0.450 175 G N 0.269 108.892 108.800 -0.295 0.000 2.265 175 G HA2 -0.159 3.798 3.960 -0.004 0.000 0.246 175 G HA3 -0.159 3.798 3.960 -0.004 0.000 0.246 175 G C 0.412 174.796 174.900 -0.860 0.000 1.299 175 G CA -0.065 44.605 45.100 -0.717 0.000 1.117 175 G HN 0.680 nan 8.290 nan 0.000 0.485 176 S N -0.516 114.626 115.700 -0.930 0.000 2.522 176 S HA 0.184 4.652 4.470 -0.004 0.000 0.227 176 S C 1.940 176.426 174.600 -0.189 0.000 0.986 176 S CA 1.253 59.180 58.200 -0.455 0.000 0.929 176 S CB -0.073 63.019 63.200 -0.180 0.000 0.769 176 S HN 0.656 nan 8.310 nan 0.000 0.529 177 L N 1.676 122.789 121.223 -0.182 0.000 2.653 177 L HA 0.286 4.623 4.340 -0.004 0.000 0.231 177 L C -0.257 176.559 176.870 -0.090 0.000 1.153 177 L CA 0.036 54.814 54.840 -0.104 0.000 0.933 177 L CB -0.065 41.949 42.059 -0.075 0.000 1.175 177 L HN 0.240 nan 8.230 nan 0.000 0.473 178 T N -0.358 114.130 114.554 -0.110 0.000 2.881 178 T HA 0.441 4.789 4.350 -0.004 0.000 0.290 178 T C -0.721 173.940 174.700 -0.065 0.000 1.000 178 T CA -0.644 61.408 62.100 -0.081 0.000 0.978 178 T CB 2.559 71.377 68.868 -0.084 0.000 0.997 178 T HN -0.190 nan 8.240 nan 0.000 0.443 179 K N 2.505 122.867 120.400 -0.064 0.000 2.578 179 K HA 0.389 4.707 4.320 -0.004 0.000 0.250 179 K C -1.088 175.466 176.600 -0.077 0.000 0.955 179 K CA -0.672 55.579 56.287 -0.059 0.000 0.825 179 K CB 1.245 33.703 32.500 -0.071 0.000 1.151 179 K HN 0.435 nan 8.250 nan 0.000 0.432 180 K N 5.726 126.105 120.400 -0.035 0.000 2.183 180 K HA 0.444 4.761 4.320 -0.004 0.000 0.274 180 K C -1.079 175.526 176.600 0.008 0.000 1.009 180 K CA -0.538 55.739 56.287 -0.016 0.000 0.888 180 K CB 0.657 33.167 32.500 0.017 0.000 1.078 180 K HN 0.665 nan 8.250 nan 0.000 0.459 181 L N 4.367 125.615 121.223 0.042 0.000 2.410 181 L HA 0.440 4.777 4.340 -0.004 0.000 0.270 181 L C -0.789 176.262 176.870 0.302 0.000 0.983 181 L CA -1.005 53.926 54.840 0.152 0.000 0.822 181 L CB 2.008 44.156 42.059 0.149 0.000 1.285 181 L HN 0.762 nan 8.230 nan 0.000 0.409 182 c N 0.748 119.462 118.600 0.190 0.000 2.505 182 c HA 0.427 4.994 4.570 -0.004 0.000 0.358 182 c C 0.392 174.326 174.090 -0.260 0.000 1.226 182 c CA -0.863 55.509 56.329 0.072 0.000 1.900 182 c CB 1.634 44.170 42.510 0.044 0.000 2.306 182 c HN 0.723 nan 8.230 nan 0.000 0.512 183 E N 0.545 120.461 120.200 -0.472 0.000 2.408 183 E HA 0.073 4.421 4.350 -0.004 0.000 0.259 183 E C -0.143 176.236 176.600 -0.367 0.000 1.110 183 E CA -0.055 56.006 56.400 -0.565 0.000 0.929 183 E CB 0.385 29.840 29.700 -0.408 0.000 0.971 183 E HN 0.538 nan 8.360 nan 0.000 0.438 184 Q N 2.172 121.633 119.800 -0.564 0.000 2.263 184 Q HA -0.100 4.238 4.340 -0.004 0.000 0.289 184 Q C -0.500 175.233 176.000 -0.445 0.000 1.061 184 Q CA -0.012 55.255 55.803 -0.892 0.000 0.927 184 Q CB 0.364 28.291 28.738 -1.351 0.000 1.154 184 Q HN 0.410 nan 8.270 nan 0.000 0.378 185 D N 0.000 120.206 120.400 -0.324 0.000 6.856 185 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 185 D CA 0.000 53.899 54.000 -0.169 0.000 0.868 185 D CB 0.000 40.731 40.800 -0.114 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683