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 3f4n_1_C DATA FIRST_RESID 0 DATA SEQUENCE AMADLLLGVN IDHIATLRNA RGTIYPDPVQ AAFIAEQAGA DGITVHLRED DATA SEQUENCE RRHITDRDVR ILRQTIQTRM NLEMAVTDEM VDIACDIKPH FCCLVPEKRQ DATA SEQUENCE EVTTEGGLDV AGQVDKMTLA VGRLADVGIL VSLFIDADFR QIDAAVAAGA DATA SEQUENCE PYIEIHTGAY ADASTVLERQ AELMRIAKAA TYAAGKGLKV NAGHGLTYHN DATA SEQUENCE VQPIAALPEM HELNIGHAII GQAVMTGLAA AVTDMKVLMR EARR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.586 177.584 0.003 0.000 1.274 0 A CA 0.000 52.039 52.037 0.003 0.000 0.836 0 A CB 0.000 19.002 19.000 0.004 0.000 0.831 1 M N 0.169 119.772 119.600 0.005 0.000 2.287 1 M HA 0.181 4.661 4.480 -0.000 0.000 0.266 1 M C 1.493 177.796 176.300 0.006 0.000 1.079 1 M CA 1.531 56.834 55.300 0.006 0.000 1.146 1 M CB -1.411 31.193 32.600 0.007 0.000 1.374 1 M HN 0.997 nan 8.290 nan 0.000 0.435 2 A N 1.700 124.525 122.820 0.008 0.000 2.547 2 A HA -0.040 4.279 4.320 -0.000 0.000 0.233 2 A C 0.203 177.786 177.584 -0.002 0.000 1.067 2 A CA 0.033 52.076 52.037 0.010 0.000 0.763 2 A CB -0.168 18.845 19.000 0.022 0.000 1.007 2 A HN 0.373 nan 8.150 nan 0.000 0.506 3 D N 0.961 121.357 120.400 -0.007 0.000 2.325 3 D HA 0.273 4.912 4.640 -0.000 0.000 0.251 3 D C -0.832 175.434 176.300 -0.057 0.000 1.196 3 D CA -0.098 53.887 54.000 -0.025 0.000 0.866 3 D CB 0.494 41.281 40.800 -0.021 0.000 1.101 3 D HN 0.339 nan 8.370 nan 0.000 0.476 4 L N 5.530 126.719 121.223 -0.056 0.000 2.281 4 L HA 0.297 4.636 4.340 -0.000 0.000 0.285 4 L C -0.629 176.178 176.870 -0.105 0.000 1.074 4 L CA -0.318 54.472 54.840 -0.083 0.000 0.817 4 L CB 0.769 42.793 42.059 -0.058 0.000 1.168 4 L HN 0.305 nan 8.230 nan 0.000 0.434 5 L N 5.542 126.664 121.223 -0.168 0.000 2.350 5 L HA 0.380 4.719 4.340 -0.000 0.000 0.275 5 L C -0.556 176.237 176.870 -0.129 0.000 1.099 5 L CA -0.738 54.000 54.840 -0.169 0.000 0.808 5 L CB 1.373 43.269 42.059 -0.273 0.000 1.149 5 L HN 0.513 nan 8.230 nan 0.000 0.442 6 L N 2.350 123.513 121.223 -0.100 0.000 2.319 6 L HA 0.649 4.989 4.340 -0.000 0.000 0.281 6 L C -0.024 176.796 176.870 -0.083 0.000 1.005 6 L CA 0.072 54.860 54.840 -0.087 0.000 0.828 6 L CB 1.397 43.413 42.059 -0.071 0.000 1.227 6 L HN 0.513 nan 8.230 nan 0.000 0.415 7 G N 4.881 113.626 108.800 -0.092 0.000 2.335 7 G HA2 0.534 4.494 3.960 -0.000 0.000 0.314 7 G HA3 0.534 4.494 3.960 -0.000 0.000 0.314 7 G C -1.031 173.818 174.900 -0.085 0.000 1.129 7 G CA -0.444 44.604 45.100 -0.087 0.000 0.912 7 G HN 0.474 nan 8.290 nan 0.000 0.443 8 V N 3.750 123.620 119.914 -0.073 0.000 2.406 8 V HA 0.152 4.272 4.120 -0.000 0.000 0.272 8 V C 0.231 176.274 176.094 -0.085 0.000 1.043 8 V CA -1.094 61.162 62.300 -0.072 0.000 0.915 8 V CB 1.194 32.986 31.823 -0.051 0.000 0.988 8 V HN 0.728 nan 8.190 nan 0.000 0.466 9 N N 5.169 123.806 118.700 -0.104 0.000 2.422 9 N HA 0.228 4.968 4.740 -0.000 0.000 0.264 9 N C 0.382 175.808 175.510 -0.141 0.000 1.063 9 N CA -0.346 52.623 53.050 -0.135 0.000 0.959 9 N CB 1.150 39.533 38.487 -0.173 0.000 1.087 9 N HN 0.745 nan 8.380 nan 0.000 0.483 10 I N -0.248 120.242 120.570 -0.133 0.000 3.914 10 I HA 0.278 4.448 4.170 -0.000 0.000 0.333 10 I C 0.185 176.207 176.117 -0.158 0.000 1.449 10 I CA -0.384 60.849 61.300 -0.111 0.000 1.135 10 I CB 0.270 38.231 38.000 -0.065 0.000 1.073 10 I HN 0.100 nan 8.210 nan 0.000 0.401 11 D N 1.827 122.048 120.400 -0.299 0.000 2.158 11 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 11 D C 1.780 177.886 176.300 -0.323 0.000 0.995 11 D CA 1.689 55.383 54.000 -0.509 0.000 0.846 11 D CB -0.276 39.940 40.800 -0.973 0.000 0.941 11 D HN 0.526 nan 8.370 nan 0.000 0.456 12 H N 0.147 119.129 119.070 -0.147 0.000 2.495 12 H HA -0.006 4.550 4.556 -0.000 0.000 0.287 12 H C 2.172 177.483 175.328 -0.028 0.000 1.033 12 H CA 0.162 56.174 56.048 -0.059 0.000 1.307 12 H CB -0.047 29.717 29.762 0.003 0.000 1.401 12 H HN 0.161 nan 8.280 nan 0.000 0.555 13 I N 0.803 121.412 120.570 0.065 0.000 2.194 13 I HA -0.233 3.937 4.170 -0.000 0.000 0.246 13 I C 2.529 178.675 176.117 0.048 0.000 1.093 13 I CA 1.332 62.661 61.300 0.048 0.000 1.355 13 I CB -1.366 36.650 38.000 0.026 0.000 1.046 13 I HN 0.149 nan 8.210 nan 0.000 0.413 14 A N 0.101 122.946 122.820 0.042 0.000 1.970 14 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 14 A C 2.373 180.016 177.584 0.099 0.000 1.170 14 A CA 1.674 53.749 52.037 0.062 0.000 0.645 14 A CB -0.897 18.149 19.000 0.077 0.000 0.816 14 A HN 0.416 nan 8.150 nan 0.000 0.447 15 T N 0.670 115.313 114.554 0.149 0.000 2.597 15 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 15 T C 1.757 176.496 174.700 0.065 0.000 1.053 15 T CA 1.750 63.937 62.100 0.144 0.000 1.165 15 T CB -0.443 68.528 68.868 0.172 0.000 0.863 15 T HN 0.217 nan 8.240 nan 0.000 0.427 16 L N 1.073 122.327 121.223 0.051 0.000 2.043 16 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 16 L C 2.577 179.437 176.870 -0.016 0.000 1.075 16 L CA 1.653 56.505 54.840 0.021 0.000 0.752 16 L CB -0.805 41.273 42.059 0.032 0.000 0.891 16 L HN 0.196 nan 8.230 nan 0.000 0.432 17 R N -0.745 119.742 120.500 -0.022 0.000 2.062 17 R HA -0.138 4.202 4.340 -0.000 0.000 0.231 17 R C 1.860 178.112 176.300 -0.081 0.000 1.136 17 R CA 1.593 57.642 56.100 -0.086 0.000 0.948 17 R CB -0.118 30.144 30.300 -0.062 0.000 0.845 17 R HN 0.366 nan 8.270 nan 0.000 0.430 18 N N 0.748 119.432 118.700 -0.027 0.000 2.453 18 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 18 N C 1.323 176.817 175.510 -0.026 0.000 1.041 18 N CA 1.059 54.095 53.050 -0.023 0.000 0.900 18 N CB -0.193 38.297 38.487 0.004 0.000 0.961 18 N HN 0.311 nan 8.380 nan 0.000 0.443 19 A N 0.233 123.040 122.820 -0.021 0.000 2.076 19 A HA -0.062 4.258 4.320 -0.000 0.000 0.220 19 A C 1.863 179.427 177.584 -0.033 0.000 1.160 19 A CA 1.285 53.310 52.037 -0.019 0.000 0.653 19 A CB 0.054 19.048 19.000 -0.010 0.000 0.801 19 A HN 0.057 nan 8.150 nan 0.000 0.455 20 R N -2.413 118.051 120.500 -0.060 0.000 2.531 20 R HA 0.188 4.527 4.340 -0.000 0.000 0.316 20 R C 1.157 177.410 176.300 -0.079 0.000 0.955 20 R CA 0.616 56.674 56.100 -0.071 0.000 1.120 20 R CB -0.432 29.807 30.300 -0.103 0.000 1.361 20 R HN 0.734 nan 8.270 nan 0.000 0.534 21 G N 2.395 111.148 108.800 -0.078 0.000 2.258 21 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.274 21 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.274 21 G C 0.441 175.281 174.900 -0.100 0.000 1.021 21 G CA 1.262 46.319 45.100 -0.071 0.000 0.798 21 G HN 0.444 nan 8.290 nan 0.000 0.507 22 T N -2.935 111.504 114.554 -0.191 0.000 2.849 22 T HA 0.647 4.996 4.350 -0.000 0.000 0.276 22 T C 1.652 176.221 174.700 -0.219 0.000 0.971 22 T CA -0.209 61.731 62.100 -0.267 0.000 0.949 22 T CB 1.777 70.221 68.868 -0.708 0.000 1.093 22 T HN 0.368 nan 8.240 nan 0.000 0.545 23 I N -0.226 120.267 120.570 -0.128 0.000 2.716 23 I HA 0.153 4.323 4.170 -0.000 0.000 0.259 23 I C -0.017 176.116 176.117 0.028 0.000 1.172 23 I CA -0.084 61.216 61.300 0.001 0.000 1.478 23 I CB 0.012 38.074 38.000 0.104 0.000 1.104 23 I HN 0.707 nan 8.210 nan 0.000 0.439 24 Y N 1.022 121.335 120.300 0.022 0.000 2.453 24 Y HA 0.708 5.258 4.550 -0.000 0.000 0.326 24 Y C -2.687 173.228 175.900 0.025 0.000 1.186 24 Y CA -3.700 54.415 58.100 0.024 0.000 1.200 24 Y CB -0.631 37.842 38.460 0.021 0.000 1.247 24 Y HN -0.150 nan 8.280 nan 0.000 0.482 25 P HA 0.044 nan 4.420 nan 0.000 0.278 25 P C -1.046 176.308 177.300 0.089 0.000 1.238 25 P CA -0.079 63.116 63.100 0.159 0.000 0.794 25 P CB 1.434 33.206 31.700 0.120 0.000 0.955 26 D N 3.262 123.723 120.400 0.102 0.000 2.274 26 D HA 0.191 4.831 4.640 -0.000 0.000 0.239 26 D C -1.583 174.752 176.300 0.059 0.000 1.104 26 D CA -2.405 51.640 54.000 0.075 0.000 0.840 26 D CB 1.118 41.973 40.800 0.091 0.000 1.100 26 D HN 0.059 nan 8.370 nan 0.000 0.477 27 P HA -0.159 nan 4.420 nan 0.000 0.216 27 P C 1.557 178.858 177.300 0.001 0.000 1.150 27 P CA 0.624 63.731 63.100 0.012 0.000 0.843 27 P CB 0.364 32.063 31.700 -0.002 0.000 0.787 28 V N -0.160 119.762 119.914 0.013 0.000 2.392 28 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 28 V C 2.695 178.826 176.094 0.061 0.000 1.059 28 V CA 1.921 64.216 62.300 -0.007 0.000 1.051 28 V CB -1.231 30.615 31.823 0.038 0.000 0.658 28 V HN 0.213 nan 8.190 nan 0.000 0.455 29 Q N -0.039 119.850 119.800 0.147 0.000 2.016 29 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 29 Q C 2.353 178.453 176.000 0.166 0.000 0.978 29 Q CA 1.938 57.877 55.803 0.226 0.000 0.833 29 Q CB -0.310 28.519 28.738 0.152 0.000 0.895 29 Q HN 0.607 nan 8.270 nan 0.000 0.427 30 A N 0.937 123.807 122.820 0.083 0.000 1.948 30 A HA -0.218 4.101 4.320 -0.000 0.000 0.220 30 A C 2.278 179.878 177.584 0.027 0.000 1.177 30 A CA 1.952 54.020 52.037 0.052 0.000 0.636 30 A CB -1.038 17.978 19.000 0.026 0.000 0.815 30 A HN 0.583 nan 8.150 nan 0.000 0.449 31 A N -0.989 121.812 122.820 -0.032 0.000 1.883 31 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 31 A C 2.023 179.554 177.584 -0.089 0.000 1.186 31 A CA 1.575 53.544 52.037 -0.113 0.000 0.624 31 A CB -0.893 17.967 19.000 -0.233 0.000 0.822 31 A HN 0.522 nan 8.150 nan 0.000 0.444 32 F N -0.149 119.805 119.950 0.006 0.000 2.120 32 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 32 F C 2.189 177.992 175.800 0.005 0.000 1.095 32 F CA 1.557 59.561 58.000 0.006 0.000 1.249 32 F CB -0.334 38.671 39.000 0.007 0.000 0.995 32 F HN 0.139 nan 8.300 nan 0.000 0.480 33 I N -0.511 120.179 120.570 0.199 0.000 2.315 33 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 33 I C 2.540 178.702 176.117 0.075 0.000 1.117 33 I CA 1.055 62.424 61.300 0.116 0.000 1.404 33 I CB -0.607 37.444 38.000 0.085 0.000 1.071 33 I HN 0.102 nan 8.210 nan 0.000 0.419 34 A N 0.359 123.211 122.820 0.053 0.000 1.897 34 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 34 A C 2.219 179.816 177.584 0.023 0.000 1.181 34 A CA 1.256 53.308 52.037 0.026 0.000 0.620 34 A CB -0.475 18.526 19.000 0.001 0.000 0.821 34 A HN 0.371 nan 8.150 nan 0.000 0.443 35 E N -0.145 120.070 120.200 0.025 0.000 2.058 35 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 35 E C 2.059 178.683 176.600 0.041 0.000 0.997 35 E CA 1.568 57.981 56.400 0.022 0.000 0.801 35 E CB -0.210 29.502 29.700 0.020 0.000 0.746 35 E HN 0.724 nan 8.360 nan 0.000 0.450 36 Q N -0.598 119.242 119.800 0.067 0.000 2.472 36 Q HA 0.064 4.404 4.340 -0.000 0.000 0.208 36 Q C 1.292 177.316 176.000 0.039 0.000 0.958 36 Q CA 0.589 56.427 55.803 0.058 0.000 0.932 36 Q CB 0.451 29.234 28.738 0.075 0.000 1.007 36 Q HN 0.150 nan 8.270 nan 0.000 0.508 37 A N -0.328 122.513 122.820 0.035 0.000 2.348 37 A HA 0.473 4.793 4.320 -0.000 0.000 0.224 37 A C 1.194 178.790 177.584 0.020 0.000 1.227 37 A CA 0.491 52.544 52.037 0.027 0.000 0.885 37 A CB 0.387 19.405 19.000 0.031 0.000 0.933 37 A HN 0.331 nan 8.150 nan 0.000 0.506 38 G N -1.738 107.071 108.800 0.015 0.000 2.151 38 G HA2 0.249 4.209 3.960 -0.000 0.000 0.140 38 G HA3 0.249 4.209 3.960 -0.000 0.000 0.140 38 G C 0.271 175.168 174.900 -0.006 0.000 1.020 38 G CA -0.036 45.067 45.100 0.005 0.000 0.688 38 G HN 1.353 nan 8.290 nan 0.000 0.500 39 A N 0.109 122.925 122.820 -0.007 0.000 2.371 39 A HA 0.606 4.926 4.320 -0.000 0.000 0.257 39 A C 0.846 178.416 177.584 -0.024 0.000 1.089 39 A CA 0.470 52.494 52.037 -0.022 0.000 0.794 39 A CB 0.410 19.396 19.000 -0.024 0.000 1.029 39 A HN 0.187 nan 8.150 nan 0.000 0.488 40 D N 0.790 121.168 120.400 -0.037 0.000 2.398 40 D HA 0.285 4.925 4.640 -0.000 0.000 0.210 40 D C 0.552 176.832 176.300 -0.034 0.000 1.094 40 D CA 1.059 55.038 54.000 -0.035 0.000 0.839 40 D CB 0.767 41.537 40.800 -0.050 0.000 0.963 40 D HN 0.729 nan 8.370 nan 0.000 0.506 41 G N 0.516 109.293 108.800 -0.038 0.000 2.667 41 G HA2 0.418 4.377 3.960 -0.000 0.000 0.294 41 G HA3 0.418 4.377 3.960 -0.000 0.000 0.294 41 G C -1.589 173.286 174.900 -0.041 0.000 1.467 41 G CA -0.568 44.514 45.100 -0.030 0.000 0.852 41 G HN -0.099 nan 8.290 nan 0.000 0.521 42 I N 1.184 121.732 120.570 -0.038 0.000 2.404 42 I HA 0.507 4.677 4.170 -0.000 0.000 0.293 42 I C 0.051 176.142 176.117 -0.043 0.000 0.992 42 I CA -0.581 60.688 61.300 -0.051 0.000 1.149 42 I CB 1.467 39.428 38.000 -0.065 0.000 1.315 42 I HN 0.325 nan 8.210 nan 0.000 0.446 43 T N 6.035 120.552 114.554 -0.061 0.000 2.797 43 T HA 0.669 5.019 4.350 -0.000 0.000 0.279 43 T C -0.186 174.476 174.700 -0.063 0.000 0.991 43 T CA -0.524 61.538 62.100 -0.064 0.000 0.979 43 T CB 1.887 70.697 68.868 -0.098 0.000 0.943 43 T HN 0.427 nan 8.240 nan 0.000 0.444 44 V N 0.881 120.776 119.914 -0.031 0.000 2.789 44 V HA 0.558 4.678 4.120 -0.000 0.000 0.311 44 V C -0.750 175.389 176.094 0.076 0.000 1.073 44 V CA -1.073 61.225 62.300 -0.004 0.000 0.921 44 V CB 1.881 33.707 31.823 0.004 0.000 1.009 44 V HN 1.040 nan 8.190 nan 0.000 0.426 45 H N 3.954 123.021 119.070 -0.006 0.000 2.623 45 H HA 0.593 5.148 4.556 -0.000 0.000 0.299 45 H C -1.145 174.249 175.328 0.110 0.000 1.052 45 H CA -0.996 55.082 56.048 0.049 0.000 1.231 45 H CB 1.687 31.495 29.762 0.078 0.000 1.389 45 H HN 0.745 nan 8.280 nan 0.000 0.469 46 L N 6.631 127.999 121.223 0.243 0.000 2.325 46 L HA 0.255 4.594 4.340 -0.000 0.000 0.284 46 L C -0.261 176.607 176.870 -0.003 0.000 1.089 46 L CA 0.012 54.899 54.840 0.078 0.000 0.836 46 L CB 0.179 42.277 42.059 0.066 0.000 1.184 46 L HN 0.657 nan 8.230 nan 0.000 0.444 47 R N 3.174 123.518 120.500 -0.260 0.000 2.528 47 R HA 0.184 4.524 4.340 -0.000 0.000 0.271 47 R C 0.908 177.125 176.300 -0.139 0.000 1.056 47 R CA -0.471 55.436 56.100 -0.323 0.000 1.117 47 R CB 0.776 30.765 30.300 -0.519 0.000 1.085 47 R HN 0.683 nan 8.270 nan 0.000 0.530 48 E N 1.235 121.387 120.200 -0.080 0.000 2.085 48 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 48 E C 0.653 177.212 176.600 -0.069 0.000 0.994 48 E CA 1.938 58.309 56.400 -0.048 0.000 0.801 48 E CB 0.103 29.790 29.700 -0.022 0.000 0.743 48 E HN 0.670 nan 8.360 nan 0.000 0.453 49 D N -0.574 119.767 120.400 -0.098 0.000 2.349 49 D HA -0.075 4.565 4.640 -0.000 0.000 0.224 49 D C 0.118 176.346 176.300 -0.120 0.000 1.029 49 D CA 0.026 53.969 54.000 -0.095 0.000 0.879 49 D CB -0.176 40.570 40.800 -0.090 0.000 0.906 49 D HN -0.020 nan 8.370 nan 0.000 0.528 50 R N -0.270 120.142 120.500 -0.147 0.000 3.484 50 R HA -0.268 4.072 4.340 -0.000 0.000 0.260 50 R C 1.401 177.596 176.300 -0.176 0.000 1.053 50 R CA 0.863 56.875 56.100 -0.147 0.000 0.703 50 R CB -2.405 27.849 30.300 -0.078 0.000 1.089 50 R HN 0.531 nan 8.270 nan 0.000 0.459 51 R N 0.255 120.589 120.500 -0.277 0.000 2.096 51 R HA -0.268 4.072 4.340 -0.000 0.000 0.240 51 R C 1.331 177.521 176.300 -0.184 0.000 1.139 51 R CA 2.476 58.426 56.100 -0.249 0.000 0.952 51 R CB -0.056 30.055 30.300 -0.314 0.000 0.854 51 R HN 0.734 nan 8.270 nan 0.000 0.436 52 H N -1.078 117.965 119.070 -0.046 0.000 3.309 52 H HA 0.334 4.890 4.556 -0.000 0.000 0.195 52 H C 0.570 175.879 175.328 -0.032 0.000 1.202 52 H CA -0.592 55.443 56.048 -0.023 0.000 1.470 52 H CB -0.481 29.286 29.762 0.009 0.000 1.411 52 H HN -0.088 nan 8.280 nan 0.000 0.477 53 I N 3.927 124.717 120.570 0.367 0.000 2.752 53 I HA 0.058 4.228 4.170 -0.000 0.000 0.289 53 I C 0.726 176.877 176.117 0.057 0.000 1.197 53 I CA 0.621 62.017 61.300 0.159 0.000 1.432 53 I CB 0.220 38.318 38.000 0.163 0.000 1.359 53 I HN 0.733 nan 8.210 nan 0.000 0.571 54 T N 1.019 115.589 114.554 0.028 0.000 2.922 54 T HA 0.337 4.687 4.350 -0.000 0.000 0.281 54 T C 0.751 175.455 174.700 0.006 0.000 1.005 54 T CA -0.680 61.421 62.100 0.003 0.000 0.982 54 T CB 1.309 70.177 68.868 0.000 0.000 1.158 54 T HN 0.472 nan 8.240 nan 0.000 0.566 55 D N -0.499 119.901 120.400 -0.001 0.000 2.144 55 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 55 D C 2.199 178.501 176.300 0.004 0.000 0.984 55 D CA 0.814 54.815 54.000 0.002 0.000 0.834 55 D CB -0.008 40.791 40.800 -0.001 0.000 0.955 55 D HN 0.495 nan 8.370 nan 0.000 0.465 56 R N 0.963 121.465 120.500 0.004 0.000 2.081 56 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 56 R C 1.044 177.348 176.300 0.007 0.000 1.131 56 R CA 1.540 57.644 56.100 0.006 0.000 0.960 56 R CB -0.189 30.116 30.300 0.008 0.000 0.856 56 R HN 0.187 nan 8.270 nan 0.000 0.436 57 D N 0.078 120.483 120.400 0.008 0.000 2.117 57 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 57 D C 1.989 178.289 176.300 -0.001 0.000 0.987 57 D CA 1.228 55.232 54.000 0.006 0.000 0.829 57 D CB -0.049 40.758 40.800 0.012 0.000 0.961 57 D HN 0.137 nan 8.370 nan 0.000 0.460 58 V N 1.240 121.156 119.914 0.003 0.000 2.453 58 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 58 V C 2.578 178.670 176.094 -0.004 0.000 1.048 58 V CA 1.486 63.786 62.300 0.001 0.000 1.049 58 V CB -0.477 31.352 31.823 0.010 0.000 0.672 58 V HN 0.122 nan 8.190 nan 0.000 0.457 59 R N 0.506 121.005 120.500 -0.000 0.000 2.083 59 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 59 R C 2.180 178.479 176.300 -0.002 0.000 1.137 59 R CA 2.115 58.214 56.100 -0.000 0.000 0.951 59 R CB -0.387 29.914 30.300 0.003 0.000 0.851 59 R HN 0.458 nan 8.270 nan 0.000 0.434 60 I N 0.733 121.302 120.570 -0.002 0.000 2.233 60 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 60 I C 2.309 178.411 176.117 -0.025 0.000 1.093 60 I CA 0.848 62.147 61.300 -0.002 0.000 1.380 60 I CB -0.251 37.755 38.000 0.011 0.000 1.067 60 I HN 0.180 nan 8.210 nan 0.000 0.413 61 L N 0.425 121.624 121.223 -0.040 0.000 2.034 61 L HA -0.296 4.044 4.340 -0.000 0.000 0.217 61 L C 2.729 179.560 176.870 -0.066 0.000 1.077 61 L CA 1.415 56.210 54.840 -0.075 0.000 0.769 61 L CB -0.615 41.404 42.059 -0.066 0.000 0.890 61 L HN 0.213 nan 8.230 nan 0.000 0.435 62 R N 0.272 120.750 120.500 -0.037 0.000 2.170 62 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 62 R C 2.004 178.290 176.300 -0.024 0.000 1.145 62 R CA 1.569 57.653 56.100 -0.027 0.000 0.984 62 R CB -0.234 30.056 30.300 -0.016 0.000 0.869 62 R HN 0.471 nan 8.270 nan 0.000 0.455 63 Q N -1.934 117.854 119.800 -0.020 0.000 2.356 63 Q HA 0.081 4.421 4.340 -0.000 0.000 0.205 63 Q C 0.928 176.926 176.000 -0.003 0.000 0.901 63 Q CA 1.168 56.969 55.803 -0.004 0.000 0.938 63 Q CB 0.964 29.708 28.738 0.010 0.000 1.081 63 Q HN 0.524 nan 8.270 nan 0.000 0.517 64 T N -3.232 111.291 114.554 -0.052 0.000 2.955 64 T HA 0.284 4.634 4.350 -0.000 0.000 0.251 64 T C 0.670 175.239 174.700 -0.218 0.000 1.002 64 T CA -0.366 61.675 62.100 -0.098 0.000 0.970 64 T CB 0.190 68.942 68.868 -0.193 0.000 1.091 64 T HN -0.037 nan 8.240 nan 0.000 0.495 65 I N 2.740 123.202 120.570 -0.180 0.000 2.668 65 I HA 0.047 4.217 4.170 -0.000 0.000 0.285 65 I C 1.396 177.464 176.117 -0.081 0.000 1.168 65 I CA 0.280 61.480 61.300 -0.167 0.000 1.424 65 I CB 0.955 38.891 38.000 -0.108 0.000 1.377 65 I HN 0.292 nan 8.210 nan 0.000 0.560 66 Q N 3.233 122.996 119.800 -0.062 0.000 2.396 66 Q HA -0.008 4.332 4.340 -0.000 0.000 0.209 66 Q C 1.268 177.271 176.000 0.005 0.000 0.906 66 Q CA 0.714 56.520 55.803 0.006 0.000 0.927 66 Q CB 0.529 29.302 28.738 0.058 0.000 1.069 66 Q HN 0.927 nan 8.270 nan 0.000 0.523 67 T N -1.285 113.260 114.554 -0.014 0.000 2.757 67 T HA 0.330 4.680 4.350 -0.000 0.000 0.179 67 T C 0.318 175.011 174.700 -0.011 0.000 0.705 67 T CA -0.484 61.610 62.100 -0.010 0.000 1.952 67 T CB 0.287 69.144 68.868 -0.018 0.000 2.670 67 T HN -0.089 nan 8.240 nan 0.000 0.404 68 R N -0.100 120.387 120.500 -0.022 0.000 2.673 68 R HA 0.535 4.875 4.340 -0.000 0.000 0.281 68 R C -1.082 175.227 176.300 0.015 0.000 0.991 68 R CA -0.618 55.472 56.100 -0.016 0.000 0.896 68 R CB 2.328 32.548 30.300 -0.133 0.000 1.201 68 R HN 0.571 nan 8.270 nan 0.000 0.457 69 M N 2.316 121.936 119.600 0.035 0.000 2.180 69 M HA 0.268 4.747 4.480 -0.000 0.000 0.358 69 M C -0.744 175.619 176.300 0.105 0.000 1.233 69 M CA -0.275 55.047 55.300 0.038 0.000 1.114 69 M CB 0.848 33.455 32.600 0.012 0.000 1.594 69 M HN 0.460 nan 8.290 nan 0.000 0.467 70 N N 5.377 124.131 118.700 0.091 0.000 2.546 70 N HA 0.260 5.000 4.740 -0.000 0.000 0.238 70 N C -1.780 173.751 175.510 0.036 0.000 0.984 70 N CA -0.549 52.565 53.050 0.106 0.000 0.935 70 N CB 0.756 39.266 38.487 0.037 0.000 1.122 70 N HN 0.704 nan 8.380 nan 0.000 0.510 71 L N 2.746 123.996 121.223 0.045 0.000 2.342 71 L HA 0.360 4.700 4.340 -0.000 0.000 0.285 71 L C 0.112 176.986 176.870 0.007 0.000 1.095 71 L CA 0.093 54.950 54.840 0.028 0.000 0.843 71 L CB -0.081 41.998 42.059 0.033 0.000 1.201 71 L HN 0.507 nan 8.230 nan 0.000 0.445 72 E N 6.659 126.848 120.200 -0.017 0.000 2.259 72 E HA 0.564 4.914 4.350 -0.000 0.000 0.281 72 E C -0.463 176.111 176.600 -0.044 0.000 1.027 72 E CA -0.185 56.141 56.400 -0.125 0.000 0.838 72 E CB 0.898 30.444 29.700 -0.257 0.000 1.066 72 E HN 0.729 nan 8.360 nan 0.000 0.401 73 M N 0.623 120.169 119.600 -0.090 0.000 2.643 73 M HA 0.599 5.079 4.480 -0.000 0.000 0.276 73 M C -1.549 174.775 176.300 0.040 0.000 1.200 73 M CA -0.958 54.386 55.300 0.074 0.000 0.863 73 M CB 1.257 33.908 32.600 0.085 0.000 1.711 73 M HN 0.392 nan 8.290 nan 0.000 0.492 74 A N 1.313 124.205 122.820 0.121 0.000 2.366 74 A HA 0.555 4.875 4.320 -0.000 0.000 0.249 74 A C -0.030 177.586 177.584 0.052 0.000 1.084 74 A CA -0.538 51.549 52.037 0.083 0.000 0.794 74 A CB 0.379 19.437 19.000 0.097 0.000 1.034 74 A HN 0.734 nan 8.150 nan 0.000 0.491 75 V N 2.898 122.838 119.914 0.044 0.000 2.287 75 V HA 0.334 4.454 4.120 -0.000 0.000 0.246 75 V C 0.569 176.681 176.094 0.031 0.000 1.165 75 V CA 0.704 63.025 62.300 0.035 0.000 1.088 75 V CB -1.052 30.791 31.823 0.033 0.000 1.242 75 V HN 1.054 nan 8.190 nan 0.000 0.497 76 T N -1.359 113.212 114.554 0.029 0.000 2.883 76 T HA 0.387 4.737 4.350 -0.000 0.000 0.296 76 T C 0.519 175.231 174.700 0.019 0.000 1.117 76 T CA -0.795 61.319 62.100 0.023 0.000 1.006 76 T CB 2.184 71.066 68.868 0.023 0.000 1.191 76 T HN 0.225 nan 8.240 nan 0.000 0.508 77 D N 0.526 120.935 120.400 0.015 0.000 2.104 77 D HA -0.152 4.487 4.640 -0.000 0.000 0.194 77 D C 1.732 178.038 176.300 0.011 0.000 0.994 77 D CA 1.645 55.652 54.000 0.012 0.000 0.830 77 D CB -0.098 40.708 40.800 0.009 0.000 0.959 77 D HN 0.897 nan 8.370 nan 0.000 0.452 78 E N -0.118 120.088 120.200 0.011 0.000 2.171 78 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 78 E C 1.826 178.433 176.600 0.013 0.000 0.997 78 E CA 0.947 57.353 56.400 0.010 0.000 0.810 78 E CB 0.103 29.807 29.700 0.007 0.000 0.738 78 E HN 0.103 nan 8.360 nan 0.000 0.467 79 M N 0.025 119.636 119.600 0.018 0.000 2.357 79 M HA -0.042 4.438 4.480 -0.000 0.000 0.266 79 M C 2.371 178.683 176.300 0.020 0.000 1.095 79 M CA 0.516 55.830 55.300 0.024 0.000 1.156 79 M CB -0.369 32.253 32.600 0.036 0.000 1.365 79 M HN 0.074 nan 8.290 nan 0.000 0.447 80 V N 1.264 121.189 119.914 0.018 0.000 2.332 80 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 80 V C 2.068 178.168 176.094 0.009 0.000 1.055 80 V CA 2.392 64.700 62.300 0.014 0.000 1.038 80 V CB -0.906 30.925 31.823 0.013 0.000 0.651 80 V HN 0.440 nan 8.190 nan 0.000 0.450 81 D N -0.327 120.078 120.400 0.008 0.000 2.104 81 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 81 D C 1.983 178.285 176.300 0.004 0.000 0.994 81 D CA 1.444 55.447 54.000 0.005 0.000 0.830 81 D CB -0.047 40.756 40.800 0.005 0.000 0.959 81 D HN 0.243 nan 8.370 nan 0.000 0.452 82 I N 1.241 121.816 120.570 0.007 0.000 2.113 82 I HA -0.167 4.003 4.170 -0.000 0.000 0.238 82 I C 2.634 178.755 176.117 0.006 0.000 1.070 82 I CA 1.335 62.640 61.300 0.007 0.000 1.332 82 I CB -1.710 36.297 38.000 0.012 0.000 1.044 82 I HN 0.133 nan 8.210 nan 0.000 0.402 83 A N 0.087 122.912 122.820 0.009 0.000 1.903 83 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 83 A C 2.529 180.111 177.584 -0.003 0.000 1.191 83 A CA 2.316 54.356 52.037 0.006 0.000 0.638 83 A CB -1.349 17.658 19.000 0.011 0.000 0.823 83 A HN 0.567 nan 8.150 nan 0.000 0.451 84 C N -1.187 118.111 119.300 -0.004 0.000 2.432 84 C HA 0.001 4.460 4.460 -0.000 0.000 0.282 84 C C 2.291 177.274 174.990 -0.012 0.000 1.388 84 C CA 1.053 60.066 59.018 -0.010 0.000 1.777 84 C CB -1.335 26.401 27.740 -0.007 0.000 1.882 84 C HN 0.814 nan 8.230 nan 0.000 0.520 85 D N 0.257 120.652 120.400 -0.008 0.000 2.216 85 D HA 0.010 4.649 4.640 -0.000 0.000 0.208 85 D C 1.854 178.148 176.300 -0.011 0.000 0.960 85 D CA 0.702 54.697 54.000 -0.008 0.000 0.861 85 D CB -0.030 40.768 40.800 -0.005 0.000 0.985 85 D HN 0.372 nan 8.370 nan 0.000 0.493 86 I N 0.486 121.050 120.570 -0.009 0.000 2.617 86 I HA -0.036 4.134 4.170 -0.000 0.000 0.256 86 I C 0.172 176.278 176.117 -0.019 0.000 1.167 86 I CA 0.407 61.701 61.300 -0.010 0.000 1.469 86 I CB -0.055 37.942 38.000 -0.004 0.000 1.098 86 I HN -0.047 nan 8.210 nan 0.000 0.436 87 K N 0.776 121.162 120.400 -0.024 0.000 3.689 87 K HA -0.167 4.153 4.320 -0.000 0.000 0.276 87 K C -2.291 174.280 176.600 -0.048 0.000 0.932 87 K CA -0.170 56.093 56.287 -0.042 0.000 0.758 87 K CB -1.615 30.855 32.500 -0.050 0.000 1.500 87 K HN 0.305 nan 8.250 nan 0.000 0.448 88 P HA -0.047 nan 4.420 nan 0.000 0.274 88 P C 0.318 177.587 177.300 -0.052 0.000 1.256 88 P CA -0.033 63.057 63.100 -0.017 0.000 0.795 88 P CB 0.674 32.382 31.700 0.013 0.000 1.038 89 H N -0.493 118.462 119.070 -0.190 0.000 2.428 89 H HA 0.142 4.697 4.556 -0.000 0.000 0.296 89 H C -0.091 174.864 175.328 -0.621 0.000 1.062 89 H CA 0.850 56.645 56.048 -0.421 0.000 1.350 89 H CB -0.002 29.464 29.762 -0.494 0.000 1.403 89 H HN 0.252 nan 8.280 nan 0.000 0.533 90 F N -0.641 119.355 119.950 0.076 0.000 2.565 90 F HA 0.370 4.897 4.527 -0.000 0.000 0.313 90 F C -0.842 174.929 175.800 -0.047 0.000 1.091 90 F CA -1.111 56.869 58.000 -0.033 0.000 0.915 90 F CB 1.605 40.538 39.000 -0.111 0.000 1.208 90 F HN -0.071 nan 8.300 nan 0.000 0.453 91 C N 2.138 121.530 119.300 0.154 0.000 2.417 91 C HA 0.612 5.071 4.460 -0.000 0.000 0.324 91 C C -0.549 174.467 174.990 0.043 0.000 1.240 91 C CA -0.930 58.131 59.018 0.071 0.000 1.632 91 C CB 0.853 28.621 27.740 0.046 0.000 2.241 91 C HN 0.917 nan 8.230 nan 0.000 0.499 92 C N 6.629 125.925 119.300 -0.006 0.000 2.281 92 C HA 0.627 5.087 4.460 -0.000 0.000 0.323 92 C C -0.324 174.640 174.990 -0.043 0.000 1.270 92 C CA -0.594 58.403 59.018 -0.036 0.000 1.559 92 C CB -1.201 26.471 27.740 -0.113 0.000 2.239 92 C HN 0.822 nan 8.230 nan 0.000 0.488 93 L N 7.283 128.511 121.223 0.009 0.000 2.312 93 L HA 0.772 5.112 4.340 -0.000 0.000 0.281 93 L C 0.087 176.984 176.870 0.045 0.000 1.070 93 L CA -0.246 54.603 54.840 0.015 0.000 0.805 93 L CB 0.998 43.081 42.059 0.039 0.000 1.174 93 L HN 0.581 nan 8.230 nan 0.000 0.434 94 V N 0.992 120.914 119.914 0.012 0.000 3.087 94 V HA 0.690 4.810 4.120 -0.000 0.000 0.306 94 V C -2.766 173.367 176.094 0.065 0.000 1.187 94 V CA -1.953 60.380 62.300 0.055 0.000 0.999 94 V CB 2.077 33.791 31.823 -0.183 0.000 1.049 94 V HN 0.538 nan 8.190 nan 0.000 0.431 95 P HA 0.550 nan 4.420 nan 0.000 0.281 95 P C -0.408 176.953 177.300 0.103 0.000 1.249 95 P CA 0.016 63.168 63.100 0.086 0.000 0.810 95 P CB 2.118 33.864 31.700 0.077 0.000 1.008 96 E N -0.104 120.151 120.200 0.091 0.000 2.535 96 E HA 0.113 4.463 4.350 -0.000 0.000 0.216 96 E C 0.024 176.659 176.600 0.059 0.000 0.845 96 E CA 0.013 56.470 56.400 0.094 0.000 1.306 96 E CB 0.618 30.378 29.700 0.100 0.000 1.291 96 E HN 0.413 nan 8.360 nan 0.000 0.635 97 K N 0.588 121.017 120.400 0.048 0.000 2.166 97 K HA 0.403 4.723 4.320 -0.000 0.000 0.245 97 K C 0.534 177.154 176.600 0.032 0.000 0.967 97 K CA -0.589 55.718 56.287 0.034 0.000 0.863 97 K CB 1.902 34.419 32.500 0.027 0.000 1.107 97 K HN -0.138 nan 8.250 nan 0.000 0.436 98 R N 0.781 121.296 120.500 0.025 0.000 2.105 98 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 98 R C 1.442 177.754 176.300 0.020 0.000 1.135 98 R CA 1.550 57.664 56.100 0.022 0.000 0.967 98 R CB 0.214 30.524 30.300 0.017 0.000 0.861 98 R HN 0.488 nan 8.270 nan 0.000 0.442 99 Q N -0.085 119.726 119.800 0.018 0.000 2.472 99 Q HA -0.106 4.234 4.340 -0.000 0.000 0.208 99 Q C 0.858 176.869 176.000 0.018 0.000 0.958 99 Q CA 0.999 56.812 55.803 0.016 0.000 0.932 99 Q CB 0.467 29.213 28.738 0.014 0.000 1.007 99 Q HN 0.578 nan 8.270 nan 0.000 0.508 100 E N -0.465 119.749 120.200 0.024 0.000 2.431 100 E HA 0.102 4.451 4.350 -0.000 0.000 0.200 100 E C 0.350 176.965 176.600 0.026 0.000 0.995 100 E CA -0.109 56.307 56.400 0.027 0.000 0.915 100 E CB 0.917 30.638 29.700 0.035 0.000 0.930 100 E HN -0.091 nan 8.360 nan 0.000 0.496 101 V N 2.500 122.430 119.914 0.026 0.000 2.644 101 V HA 0.172 4.292 4.120 -0.000 0.000 0.295 101 V C 0.249 176.349 176.094 0.009 0.000 1.053 101 V CA -0.430 61.883 62.300 0.022 0.000 0.987 101 V CB 1.590 33.433 31.823 0.034 0.000 1.006 101 V HN 0.307 nan 8.190 nan 0.000 0.472 102 T N 1.592 116.144 114.554 -0.003 0.000 2.868 102 T HA 0.133 4.483 4.350 -0.000 0.000 0.292 102 T C 1.516 176.210 174.700 -0.010 0.000 1.028 102 T CA 0.300 62.393 62.100 -0.012 0.000 1.059 102 T CB 1.020 69.871 68.868 -0.028 0.000 0.991 102 T HN 1.094 nan 8.240 nan 0.000 0.531 103 T N -1.510 113.035 114.554 -0.015 0.000 2.792 103 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 103 T C 1.381 176.068 174.700 -0.020 0.000 1.059 103 T CA 1.936 64.027 62.100 -0.015 0.000 1.136 103 T CB -0.565 68.291 68.868 -0.019 0.000 0.846 103 T HN 0.867 nan 8.240 nan 0.000 0.489 104 E N 0.495 120.674 120.200 -0.035 0.000 2.340 104 E HA 0.283 4.633 4.350 -0.000 0.000 0.198 104 E C 1.772 178.349 176.600 -0.038 0.000 0.961 104 E CA 0.672 57.032 56.400 -0.066 0.000 0.905 104 E CB 0.094 29.730 29.700 -0.107 0.000 0.884 104 E HN 0.647 nan 8.360 nan 0.000 0.491 105 G N 0.364 109.183 108.800 0.033 0.000 3.505 105 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.210 105 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.210 105 G C 0.588 175.519 174.900 0.052 0.000 1.047 105 G CA -0.195 44.998 45.100 0.154 0.000 0.884 105 G HN 0.445 nan 8.290 nan 0.000 0.434 106 G N 0.550 109.324 108.800 -0.043 0.000 2.614 106 G HA2 0.501 4.461 3.960 -0.000 0.000 0.239 106 G HA3 0.501 4.461 3.960 -0.000 0.000 0.239 106 G C 0.222 175.048 174.900 -0.124 0.000 1.240 106 G CA 0.234 45.171 45.100 -0.271 0.000 0.842 106 G HN 1.053 nan 8.290 nan 0.000 0.584 107 L N 0.435 121.599 121.223 -0.100 0.000 2.455 107 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 107 L C 0.338 177.198 176.870 -0.016 0.000 1.174 107 L CA -0.368 54.471 54.840 -0.001 0.000 0.869 107 L CB 0.890 42.978 42.059 0.048 0.000 1.130 107 L HN 0.451 nan 8.230 nan 0.000 0.474 108 D N 3.885 124.285 120.400 -0.000 0.000 2.455 108 D HA 0.058 4.698 4.640 -0.000 0.000 0.234 108 D C 0.921 177.227 176.300 0.010 0.000 1.224 108 D CA 0.081 54.082 54.000 0.001 0.000 0.999 108 D CB 0.468 41.271 40.800 0.004 0.000 1.072 108 D HN 0.431 nan 8.370 nan 0.000 0.514 109 V N 3.519 123.439 119.914 0.011 0.000 2.407 109 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 109 V C 2.485 178.591 176.094 0.019 0.000 1.041 109 V CA 1.515 63.826 62.300 0.019 0.000 1.040 109 V CB -0.696 31.141 31.823 0.024 0.000 0.671 109 V HN 0.597 nan 8.190 nan 0.000 0.455 110 A N 0.749 123.580 122.820 0.018 0.000 1.978 110 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 110 A C 2.179 179.773 177.584 0.017 0.000 1.170 110 A CA 1.925 53.974 52.037 0.021 0.000 0.636 110 A CB -0.829 18.185 19.000 0.023 0.000 0.810 110 A HN 0.572 nan 8.150 nan 0.000 0.448 111 G N -2.085 106.723 108.800 0.014 0.000 3.088 111 G HA2 0.280 4.240 3.960 -0.000 0.000 0.217 111 G HA3 0.280 4.240 3.960 -0.000 0.000 0.217 111 G C 0.785 175.693 174.900 0.013 0.000 1.159 111 G CA 0.151 45.259 45.100 0.012 0.000 0.760 111 G HN 0.542 nan 8.290 nan 0.000 0.550 112 Q N -0.051 119.758 119.800 0.015 0.000 2.106 112 Q HA 0.240 4.580 4.340 -0.000 0.000 0.273 112 Q C 1.234 177.244 176.000 0.017 0.000 0.853 112 Q CA -0.275 55.537 55.803 0.016 0.000 1.118 112 Q CB 1.452 30.200 28.738 0.018 0.000 1.240 112 Q HN 0.153 nan 8.270 nan 0.000 0.445 113 V N 0.540 120.464 119.914 0.017 0.000 2.407 113 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 113 V C 1.122 177.226 176.094 0.017 0.000 1.055 113 V CA 2.333 64.644 62.300 0.018 0.000 1.049 113 V CB 0.173 32.007 31.823 0.018 0.000 0.662 113 V HN 0.413 nan 8.190 nan 0.000 0.455 114 D N -0.577 119.831 120.400 0.014 0.000 2.144 114 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 114 D C 2.187 178.495 176.300 0.014 0.000 0.978 114 D CA 1.089 55.097 54.000 0.013 0.000 0.833 114 D CB -0.213 40.594 40.800 0.011 0.000 0.961 114 D HN 0.375 nan 8.370 nan 0.000 0.470 115 K N -0.055 120.354 120.400 0.015 0.000 2.097 115 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 115 K C 1.854 178.465 176.600 0.019 0.000 1.050 115 K CA 0.703 56.999 56.287 0.016 0.000 0.938 115 K CB 0.070 32.580 32.500 0.017 0.000 0.718 115 K HN 0.049 nan 8.250 nan 0.000 0.442 116 M N 0.373 119.986 119.600 0.021 0.000 2.132 116 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 116 M C 2.108 178.422 176.300 0.023 0.000 1.065 116 M CA 1.539 56.854 55.300 0.025 0.000 1.122 116 M CB -1.150 31.466 32.600 0.027 0.000 1.365 116 M HN 0.090 nan 8.290 nan 0.000 0.411 117 T N 1.583 116.149 114.554 0.020 0.000 2.720 117 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 117 T C 1.892 176.602 174.700 0.016 0.000 1.037 117 T CA 1.147 63.257 62.100 0.018 0.000 1.144 117 T CB -0.405 68.472 68.868 0.015 0.000 0.864 117 T HN 0.170 nan 8.240 nan 0.000 0.444 118 L N 1.423 122.656 121.223 0.015 0.000 1.988 118 L HA 0.101 4.440 4.340 -0.000 0.000 0.207 118 L C 2.726 179.604 176.870 0.014 0.000 1.071 118 L CA 1.962 56.810 54.840 0.013 0.000 0.744 118 L CB -1.260 40.806 42.059 0.012 0.000 0.893 118 L HN 0.234 nan 8.230 nan 0.000 0.433 119 A N -0.929 121.901 122.820 0.017 0.000 1.869 119 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 119 A C 2.277 179.874 177.584 0.021 0.000 1.203 119 A CA 2.692 54.740 52.037 0.019 0.000 0.638 119 A CB -1.385 17.629 19.000 0.023 0.000 0.831 119 A HN 0.325 nan 8.150 nan 0.000 0.450 120 V N -0.145 119.784 119.914 0.025 0.000 2.231 120 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 120 V C 2.864 178.971 176.094 0.023 0.000 1.054 120 V CA 2.328 64.645 62.300 0.029 0.000 1.015 120 V CB -1.644 30.199 31.823 0.034 0.000 0.638 120 V HN 0.666 nan 8.190 nan 0.000 0.444 121 G N -0.796 108.015 108.800 0.018 0.000 2.440 121 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.218 121 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.218 121 G C 1.699 176.603 174.900 0.008 0.000 1.154 121 G CA 1.029 46.136 45.100 0.012 0.000 0.767 121 G HN 0.385 nan 8.290 nan 0.000 0.552 122 R N -0.282 120.223 120.500 0.008 0.000 2.117 122 R HA 0.056 4.396 4.340 -0.000 0.000 0.243 122 R C 2.588 178.889 176.300 0.002 0.000 1.143 122 R CA 1.016 57.119 56.100 0.004 0.000 0.968 122 R CB -0.434 29.870 30.300 0.006 0.000 0.863 122 R HN 0.419 nan 8.270 nan 0.000 0.444 123 L N -1.312 119.914 121.223 0.006 0.000 2.209 123 L HA 0.049 4.388 4.340 -0.000 0.000 0.207 123 L C 2.246 179.113 176.870 -0.005 0.000 1.094 123 L CA 0.914 55.755 54.840 0.003 0.000 0.790 123 L CB -0.271 41.795 42.059 0.012 0.000 0.932 123 L HN 0.238 nan 8.230 nan 0.000 0.447 124 A N -0.632 122.189 122.820 0.002 0.000 1.970 124 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 124 A C 1.803 179.379 177.584 -0.012 0.000 1.170 124 A CA 1.183 53.219 52.037 -0.002 0.000 0.645 124 A CB -0.345 18.662 19.000 0.012 0.000 0.816 124 A HN 0.260 nan 8.150 nan 0.000 0.447 125 D N -0.575 119.820 120.400 -0.009 0.000 2.203 125 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 125 D C 1.270 177.557 176.300 -0.021 0.000 0.997 125 D CA 1.344 55.337 54.000 -0.012 0.000 0.863 125 D CB 0.024 40.819 40.800 -0.008 0.000 0.928 125 D HN 0.202 nan 8.370 nan 0.000 0.458 126 V N -1.452 118.446 119.914 -0.027 0.000 3.276 126 V HA 0.340 4.460 4.120 -0.000 0.000 0.319 126 V C 1.283 177.344 176.094 -0.054 0.000 1.427 126 V CA 0.647 62.926 62.300 -0.035 0.000 1.102 126 V CB 0.765 32.572 31.823 -0.028 0.000 1.020 126 V HN 0.367 nan 8.190 nan 0.000 0.456 127 G N 0.860 109.624 108.800 -0.060 0.000 2.176 127 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.232 127 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.232 127 G C 0.189 175.010 174.900 -0.133 0.000 0.986 127 G CA 0.038 45.083 45.100 -0.093 0.000 0.643 127 G HN 0.467 nan 8.290 nan 0.000 0.522 128 I N 1.128 121.638 120.570 -0.100 0.000 2.754 128 I HA 0.315 4.485 4.170 -0.000 0.000 0.285 128 I C 0.885 176.962 176.117 -0.067 0.000 1.166 128 I CA -0.146 61.091 61.300 -0.104 0.000 1.417 128 I CB 0.732 38.702 38.000 -0.050 0.000 1.382 128 I HN -0.015 nan 8.210 nan 0.000 0.588 129 L N 6.379 127.559 121.223 -0.072 0.000 2.272 129 L HA 0.409 4.749 4.340 -0.000 0.000 0.289 129 L C -0.477 176.470 176.870 0.128 0.000 1.032 129 L CA -0.598 54.272 54.840 0.050 0.000 0.810 129 L CB 1.360 43.458 42.059 0.066 0.000 1.205 129 L HN 0.301 nan 8.230 nan 0.000 0.422 130 V N 2.315 122.304 119.914 0.126 0.000 2.427 130 V HA 0.405 4.525 4.120 -0.000 0.000 0.286 130 V C 0.114 176.293 176.094 0.142 0.000 1.034 130 V CA -0.337 62.029 62.300 0.110 0.000 0.893 130 V CB 1.730 33.604 31.823 0.085 0.000 0.982 130 V HN 0.768 nan 8.190 nan 0.000 0.452 131 S N 5.021 120.781 115.700 0.099 0.000 2.482 131 S HA 0.704 5.174 4.470 -0.000 0.000 0.303 131 S C -0.883 173.782 174.600 0.108 0.000 1.091 131 S CA -0.648 57.629 58.200 0.128 0.000 1.057 131 S CB 0.831 64.063 63.200 0.055 0.000 1.031 131 S HN 0.576 nan 8.310 nan 0.000 0.485 132 L N 4.922 126.220 121.223 0.125 0.000 2.272 132 L HA 0.469 4.809 4.340 -0.000 0.000 0.289 132 L C -0.482 176.487 176.870 0.164 0.000 1.032 132 L CA -0.616 54.294 54.840 0.117 0.000 0.810 132 L CB 1.002 43.111 42.059 0.083 0.000 1.205 132 L HN 0.719 nan 8.230 nan 0.000 0.422 133 F N 6.581 126.524 119.950 -0.011 0.000 2.404 133 F HA 0.461 4.988 4.527 -0.000 0.000 0.359 133 F C 0.185 175.980 175.800 -0.009 0.000 1.134 133 F CA -0.715 57.270 58.000 -0.025 0.000 1.160 133 F CB 0.324 39.281 39.000 -0.072 0.000 1.186 133 F HN 0.333 nan 8.300 nan 0.000 0.526 134 I N 2.058 122.431 120.570 -0.328 0.000 3.002 134 I HA 0.521 4.690 4.170 -0.000 0.000 0.310 134 I C -0.810 175.110 176.117 -0.328 0.000 1.087 134 I CA -1.225 59.892 61.300 -0.305 0.000 1.017 134 I CB 1.680 39.623 38.000 -0.096 0.000 1.226 134 I HN 0.242 nan 8.210 nan 0.000 0.443 135 D N 2.403 122.674 120.400 -0.216 0.000 2.361 135 D HA 0.171 4.811 4.640 -0.000 0.000 0.239 135 D C 0.438 176.673 176.300 -0.108 0.000 1.200 135 D CA -0.078 53.832 54.000 -0.149 0.000 0.915 135 D CB 1.235 41.958 40.800 -0.130 0.000 1.170 135 D HN 0.755 nan 8.370 nan 0.000 0.444 136 A N 1.261 124.018 122.820 -0.105 0.000 2.900 136 A HA 0.040 4.360 4.320 -0.000 0.000 0.246 136 A C 0.095 177.572 177.584 -0.178 0.000 1.725 136 A CA 0.001 51.976 52.037 -0.105 0.000 1.400 136 A CB -0.860 18.077 19.000 -0.106 0.000 0.973 136 A HN 0.409 nan 8.150 nan 0.000 0.635 137 D N -0.918 119.404 120.400 -0.131 0.000 2.425 137 D HA 0.485 5.125 4.640 -0.000 0.000 0.240 137 D C 0.494 176.777 176.300 -0.028 0.000 1.080 137 D CA -0.657 53.245 54.000 -0.164 0.000 0.836 137 D CB 0.313 41.052 40.800 -0.101 0.000 1.125 137 D HN 0.076 nan 8.370 nan 0.000 0.525 138 F N 2.107 122.038 119.950 -0.030 0.000 2.147 138 F HA -0.131 4.396 4.527 -0.000 0.000 0.301 138 F C 2.435 178.279 175.800 0.073 0.000 1.084 138 F CA 0.887 58.882 58.000 -0.009 0.000 1.268 138 F CB -0.516 38.311 39.000 -0.289 0.000 1.009 138 F HN 0.500 nan 8.300 nan 0.000 0.486 139 R N 0.123 120.736 120.500 0.188 0.000 2.075 139 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 139 R C 2.225 178.588 176.300 0.105 0.000 1.126 139 R CA 1.099 57.275 56.100 0.127 0.000 0.963 139 R CB -0.218 30.122 30.300 0.067 0.000 0.858 139 R HN 0.322 nan 8.270 nan 0.000 0.435 140 Q N 0.342 120.190 119.800 0.079 0.000 2.079 140 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 140 Q C 2.239 178.285 176.000 0.078 0.000 0.974 140 Q CA 1.147 56.983 55.803 0.055 0.000 0.840 140 Q CB -0.171 28.575 28.738 0.014 0.000 0.898 140 Q HN 0.418 nan 8.270 nan 0.000 0.430 141 I N 1.437 122.085 120.570 0.130 0.000 2.127 141 I HA -0.305 3.864 4.170 -0.000 0.000 0.241 141 I C 1.791 177.969 176.117 0.101 0.000 1.075 141 I CA 1.341 62.725 61.300 0.140 0.000 1.334 141 I CB -0.477 37.682 38.000 0.266 0.000 1.040 141 I HN 0.114 nan 8.210 nan 0.000 0.405 142 D N 1.061 121.548 120.400 0.145 0.000 2.172 142 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 142 D C 2.167 178.499 176.300 0.053 0.000 0.999 142 D CA 1.776 55.830 54.000 0.089 0.000 0.856 142 D CB -0.118 40.752 40.800 0.118 0.000 0.934 142 D HN 0.433 nan 8.370 nan 0.000 0.453 143 A N 0.727 123.581 122.820 0.057 0.000 1.970 143 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 143 A C 2.307 179.910 177.584 0.032 0.000 1.170 143 A CA 1.591 53.651 52.037 0.039 0.000 0.645 143 A CB -0.411 18.611 19.000 0.037 0.000 0.816 143 A HN 0.219 nan 8.150 nan 0.000 0.447 144 A N -0.220 122.622 122.820 0.036 0.000 1.877 144 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 144 A C 2.210 179.807 177.584 0.022 0.000 1.186 144 A CA 1.844 53.901 52.037 0.033 0.000 0.620 144 A CB -1.026 17.998 19.000 0.039 0.000 0.822 144 A HN 0.369 nan 8.150 nan 0.000 0.443 145 V N -0.011 119.909 119.914 0.009 0.000 2.255 145 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 145 V C 3.081 179.176 176.094 0.001 0.000 1.051 145 V CA 2.166 64.462 62.300 -0.007 0.000 1.018 145 V CB -1.370 30.436 31.823 -0.028 0.000 0.641 145 V HN 0.635 nan 8.190 nan 0.000 0.445 146 A N -0.086 122.739 122.820 0.008 0.000 1.940 146 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 146 A C 2.342 179.934 177.584 0.013 0.000 1.176 146 A CA 2.175 54.218 52.037 0.010 0.000 0.631 146 A CB -0.749 18.260 19.000 0.015 0.000 0.814 146 A HN 0.641 nan 8.150 nan 0.000 0.446 147 A N -1.917 120.914 122.820 0.019 0.000 2.119 147 A HA 0.343 4.663 4.320 -0.000 0.000 0.217 147 A C 2.016 179.613 177.584 0.023 0.000 1.153 147 A CA 1.456 53.506 52.037 0.022 0.000 0.692 147 A CB -0.979 18.038 19.000 0.029 0.000 0.799 147 A HN 1.986 nan 8.150 nan 0.000 0.458 148 G N -2.152 106.659 108.800 0.019 0.000 2.136 148 G HA2 0.091 4.051 3.960 -0.000 0.000 0.242 148 G HA3 0.091 4.051 3.960 -0.000 0.000 0.242 148 G C 0.348 175.269 174.900 0.035 0.000 0.989 148 G CA 0.371 45.483 45.100 0.020 0.000 0.682 148 G HN 1.599 nan 8.290 nan 0.000 0.522 149 A N 0.280 123.128 122.820 0.045 0.000 2.401 149 A HA 0.702 5.022 4.320 -0.000 0.000 0.259 149 A C -0.199 177.437 177.584 0.086 0.000 1.103 149 A CA -0.439 51.644 52.037 0.077 0.000 0.789 149 A CB 0.726 19.776 19.000 0.083 0.000 1.035 149 A HN 0.114 nan 8.150 nan 0.000 0.491 150 P HA 0.048 nan 4.420 nan 0.000 0.227 150 P C -0.489 176.846 177.300 0.059 0.000 1.161 150 P CA 1.077 64.250 63.100 0.122 0.000 0.788 150 P CB 0.087 31.933 31.700 0.243 0.000 0.822 151 Y N 0.034 120.338 120.300 0.007 0.000 2.446 151 Y HA 0.478 5.027 4.550 -0.000 0.000 0.345 151 Y C 0.764 176.667 175.900 0.005 0.000 0.984 151 Y CA -1.501 56.591 58.100 -0.013 0.000 1.058 151 Y CB 1.765 40.206 38.460 -0.032 0.000 1.220 151 Y HN -0.264 nan 8.280 nan 0.000 0.455 152 I N -1.088 119.558 120.570 0.127 0.000 2.846 152 I HA 0.639 4.808 4.170 -0.000 0.000 0.307 152 I C -0.988 175.216 176.117 0.145 0.000 1.053 152 I CA -1.029 60.343 61.300 0.121 0.000 1.050 152 I CB 2.333 40.375 38.000 0.070 0.000 1.239 152 I HN 0.539 nan 8.210 nan 0.000 0.439 153 E N 4.340 124.647 120.200 0.177 0.000 2.141 153 E HA 0.459 4.809 4.350 -0.000 0.000 0.259 153 E C -1.084 175.648 176.600 0.219 0.000 0.883 153 E CA -0.772 55.764 56.400 0.226 0.000 0.744 153 E CB 1.388 31.262 29.700 0.290 0.000 1.150 153 E HN 0.609 nan 8.360 nan 0.000 0.420 154 I N 3.916 124.567 120.570 0.136 0.000 2.598 154 I HA -0.037 4.133 4.170 -0.000 0.000 0.284 154 I C 0.759 176.969 176.117 0.156 0.000 1.140 154 I CA 0.202 61.547 61.300 0.076 0.000 1.420 154 I CB 0.244 38.272 38.000 0.046 0.000 1.387 154 I HN 0.518 nan 8.210 nan 0.000 0.553 155 H N 5.870 124.864 119.070 -0.126 0.000 3.145 155 H HA 0.004 4.560 4.556 -0.000 0.000 0.263 155 H C 1.008 176.371 175.328 0.058 0.000 1.057 155 H CA -0.402 55.617 56.048 -0.048 0.000 1.477 155 H CB 0.657 30.216 29.762 -0.338 0.000 1.529 155 H HN 0.756 nan 8.280 nan 0.000 0.508 156 T N 0.650 115.462 114.554 0.430 0.000 3.219 156 T HA 0.055 4.405 4.350 -0.000 0.000 0.249 156 T C 1.991 176.899 174.700 0.346 0.000 1.099 156 T CA 0.117 62.395 62.100 0.297 0.000 0.988 156 T CB 0.312 69.319 68.868 0.231 0.000 0.999 156 T HN 0.653 nan 8.240 nan 0.000 0.550 157 G N 1.479 110.495 108.800 0.359 0.000 2.408 157 G HA2 0.054 4.014 3.960 -0.000 0.000 0.217 157 G HA3 0.054 4.014 3.960 -0.000 0.000 0.217 157 G C 1.740 176.669 174.900 0.047 0.000 1.150 157 G CA 0.491 45.757 45.100 0.277 0.000 0.776 157 G HN 0.665 nan 8.290 nan 0.000 0.542 158 A N 0.018 122.763 122.820 -0.125 0.000 1.930 158 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 158 A C 2.166 179.772 177.584 0.037 0.000 1.175 158 A CA 1.594 53.590 52.037 -0.068 0.000 0.627 158 A CB -0.640 18.285 19.000 -0.125 0.000 0.815 158 A HN 0.518 nan 8.150 nan 0.000 0.443 159 Y N 0.711 120.993 120.300 -0.030 0.000 2.181 159 Y HA -0.083 4.467 4.550 -0.000 0.000 0.288 159 Y C 2.530 178.448 175.900 0.029 0.000 1.146 159 Y CA 1.316 59.419 58.100 0.004 0.000 1.164 159 Y CB -0.452 38.017 38.460 0.016 0.000 0.982 159 Y HN 0.299 nan 8.280 nan 0.000 0.515 160 A N 0.406 123.280 122.820 0.090 0.000 1.908 160 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 160 A C 1.782 179.322 177.584 -0.074 0.000 1.181 160 A CA 2.094 54.131 52.037 -0.000 0.000 0.627 160 A CB -0.787 18.312 19.000 0.165 0.000 0.818 160 A HN 0.614 nan 8.150 nan 0.000 0.445 161 D N 0.201 120.585 120.400 -0.028 0.000 2.347 161 D HA 0.198 4.838 4.640 -0.000 0.000 0.213 161 D C 0.957 177.219 176.300 -0.064 0.000 0.985 161 D CA 0.790 54.773 54.000 -0.028 0.000 0.879 161 D CB -0.481 40.319 40.800 -0.001 0.000 0.919 161 D HN 0.417 nan 8.370 nan 0.000 0.526 162 A N 1.044 123.799 122.820 -0.108 0.000 2.532 162 A HA -0.000 4.320 4.320 -0.000 0.000 0.269 162 A C 1.627 179.157 177.584 -0.090 0.000 1.079 162 A CA 0.228 52.204 52.037 -0.102 0.000 0.800 162 A CB 0.095 19.011 19.000 -0.140 0.000 1.000 162 A HN 0.001 nan 8.150 nan 0.000 0.522 163 S N 0.989 116.656 115.700 -0.055 0.000 2.345 163 S HA -0.043 4.426 4.470 -0.000 0.000 0.219 163 S C 1.578 176.154 174.600 -0.040 0.000 1.031 163 S CA 1.474 59.649 58.200 -0.042 0.000 0.984 163 S CB -0.254 62.929 63.200 -0.028 0.000 0.874 163 S HN 1.094 nan 8.310 nan 0.000 0.451 164 T N -0.557 113.976 114.554 -0.035 0.000 2.824 164 T HA 0.393 4.742 4.350 -0.000 0.000 0.277 164 T C 1.348 176.030 174.700 -0.029 0.000 0.975 164 T CA -0.550 61.535 62.100 -0.027 0.000 0.966 164 T CB 0.989 69.845 68.868 -0.020 0.000 1.054 164 T HN -0.084 nan 8.240 nan 0.000 0.533 165 V N 1.450 121.352 119.914 -0.019 0.000 2.302 165 V HA -0.020 4.100 4.120 -0.000 0.000 0.243 165 V C 2.781 178.872 176.094 -0.005 0.000 1.036 165 V CA 1.402 63.695 62.300 -0.012 0.000 1.020 165 V CB -1.182 30.638 31.823 -0.004 0.000 0.657 165 V HN 0.819 nan 8.190 nan 0.000 0.453 166 L N 0.021 121.242 121.223 -0.004 0.000 2.030 166 L HA -0.303 4.037 4.340 -0.000 0.000 0.222 166 L C 2.662 179.531 176.870 -0.001 0.000 1.082 166 L CA 2.173 57.012 54.840 -0.001 0.000 0.785 166 L CB -0.736 41.320 42.059 -0.004 0.000 0.895 166 L HN 0.368 nan 8.230 nan 0.000 0.439 167 E N -0.649 119.545 120.200 -0.010 0.000 2.097 167 E HA -0.310 4.040 4.350 -0.000 0.000 0.196 167 E C 2.357 178.954 176.600 -0.005 0.000 1.000 167 E CA 1.796 58.188 56.400 -0.013 0.000 0.804 167 E CB -0.104 29.580 29.700 -0.026 0.000 0.740 167 E HN 0.384 nan 8.360 nan 0.000 0.454 168 R N 0.814 121.306 120.500 -0.014 0.000 2.062 168 R HA -0.124 4.215 4.340 -0.000 0.000 0.229 168 R C 2.612 178.967 176.300 0.092 0.000 1.128 168 R CA 1.591 57.686 56.100 -0.008 0.000 0.960 168 R CB -0.082 30.174 30.300 -0.073 0.000 0.855 168 R HN 0.172 nan 8.270 nan 0.000 0.432 169 Q N -0.239 119.600 119.800 0.064 0.000 2.226 169 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 169 Q C 1.791 177.826 176.000 0.058 0.000 0.975 169 Q CA 1.454 57.300 55.803 0.072 0.000 0.866 169 Q CB -0.201 28.564 28.738 0.045 0.000 0.915 169 Q HN 0.368 nan 8.270 nan 0.000 0.440 170 A N 2.049 124.893 122.820 0.039 0.000 1.855 170 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 170 A C 2.071 179.672 177.584 0.029 0.000 1.191 170 A CA 1.380 53.430 52.037 0.021 0.000 0.613 170 A CB -0.336 18.667 19.000 0.004 0.000 0.829 170 A HN 0.279 nan 8.150 nan 0.000 0.442 171 E N -0.399 119.836 120.200 0.058 0.000 2.153 171 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 171 E C 1.953 178.613 176.600 0.100 0.000 0.988 171 E CA 1.102 57.547 56.400 0.076 0.000 0.811 171 E CB -0.490 29.282 29.700 0.120 0.000 0.746 171 E HN 0.498 nan 8.360 nan 0.000 0.466 172 L N 0.579 121.900 121.223 0.164 0.000 1.994 172 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 172 L C 2.437 179.311 176.870 0.008 0.000 1.071 172 L CA 1.700 56.584 54.840 0.074 0.000 0.745 172 L CB -0.718 41.432 42.059 0.152 0.000 0.892 172 L HN 0.073 nan 8.230 nan 0.000 0.431 173 M N -0.257 119.357 119.600 0.023 0.000 2.088 173 M HA -0.294 4.185 4.480 -0.000 0.000 0.256 173 M C 2.490 178.777 176.300 -0.021 0.000 1.071 173 M CA 1.993 57.295 55.300 0.003 0.000 1.097 173 M CB -0.480 32.123 32.600 0.004 0.000 1.315 173 M HN 0.222 nan 8.290 nan 0.000 0.406 174 R N -0.546 119.929 120.500 -0.041 0.000 2.105 174 R HA -0.119 4.221 4.340 -0.000 0.000 0.239 174 R C 2.123 178.370 176.300 -0.088 0.000 1.135 174 R CA 1.898 57.944 56.100 -0.090 0.000 0.967 174 R CB -0.431 29.816 30.300 -0.090 0.000 0.861 174 R HN 0.492 nan 8.270 nan 0.000 0.442 175 I N -0.161 120.373 120.570 -0.059 0.000 2.233 175 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 175 I C 2.453 178.550 176.117 -0.034 0.000 1.093 175 I CA 1.081 62.346 61.300 -0.060 0.000 1.380 175 I CB -0.239 37.699 38.000 -0.102 0.000 1.067 175 I HN 0.198 nan 8.210 nan 0.000 0.413 176 A N 0.756 123.558 122.820 -0.029 0.000 1.908 176 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 176 A C 2.297 179.907 177.584 0.044 0.000 1.181 176 A CA 1.748 53.784 52.037 -0.001 0.000 0.627 176 A CB -0.438 18.562 19.000 0.000 0.000 0.818 176 A HN 0.321 nan 8.150 nan 0.000 0.445 177 K N -0.478 119.954 120.400 0.053 0.000 2.031 177 K HA 0.039 4.359 4.320 -0.000 0.000 0.205 177 K C 2.352 179.108 176.600 0.259 0.000 1.049 177 K CA 0.948 57.320 56.287 0.142 0.000 0.939 177 K CB -0.349 32.229 32.500 0.130 0.000 0.717 177 K HN 0.408 nan 8.250 nan 0.000 0.438 178 A N 1.774 124.680 122.820 0.143 0.000 1.948 178 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 178 A C 2.372 180.093 177.584 0.229 0.000 1.177 178 A CA 2.129 54.297 52.037 0.219 0.000 0.636 178 A CB -0.771 18.257 19.000 0.047 0.000 0.815 178 A HN 0.367 nan 8.150 nan 0.000 0.449 179 A N -1.397 121.500 122.820 0.128 0.000 1.873 179 A HA -0.066 4.253 4.320 -0.000 0.000 0.215 179 A C 2.326 179.961 177.584 0.086 0.000 1.186 179 A CA 2.262 54.348 52.037 0.081 0.000 0.616 179 A CB -1.180 17.844 19.000 0.040 0.000 0.823 179 A HN 0.428 nan 8.150 nan 0.000 0.442 180 T N -1.888 112.734 114.554 0.113 0.000 2.857 180 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 180 T C 1.750 176.520 174.700 0.117 0.000 1.048 180 T CA 1.487 63.644 62.100 0.095 0.000 1.139 180 T CB -0.355 68.575 68.868 0.104 0.000 0.874 180 T HN 0.569 nan 8.240 nan 0.000 0.455 181 Y N 1.923 122.254 120.300 0.053 0.000 2.114 181 Y HA 0.038 4.588 4.550 -0.000 0.000 0.284 181 Y C 2.624 178.528 175.900 0.006 0.000 1.119 181 Y CA 1.157 59.258 58.100 0.003 0.000 1.108 181 Y CB -0.677 37.786 38.460 0.005 0.000 0.995 181 Y HN 0.160 nan 8.280 nan 0.000 0.491 182 A N 1.099 123.947 122.820 0.046 0.000 1.896 182 A HA -0.368 3.952 4.320 -0.000 0.000 0.220 182 A C 2.380 179.889 177.584 -0.124 0.000 1.206 182 A CA 2.820 54.815 52.037 -0.070 0.000 0.647 182 A CB -1.793 17.222 19.000 0.025 0.000 0.828 182 A HN 0.723 nan 8.150 nan 0.000 0.455 183 A N -0.895 121.880 122.820 -0.076 0.000 1.908 183 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 183 A C 2.485 180.003 177.584 -0.109 0.000 1.181 183 A CA 2.078 54.063 52.037 -0.087 0.000 0.627 183 A CB -1.523 17.448 19.000 -0.048 0.000 0.818 183 A HN 1.007 nan 8.150 nan 0.000 0.445 184 G N -0.718 108.012 108.800 -0.118 0.000 2.479 184 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 184 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 184 G C 1.458 176.244 174.900 -0.190 0.000 1.115 184 G CA 0.966 45.984 45.100 -0.137 0.000 0.757 184 G HN 0.567 nan 8.290 nan 0.000 0.560 185 K N -0.135 120.111 120.400 -0.257 0.000 2.404 185 K HA 0.217 4.537 4.320 -0.000 0.000 0.194 185 K C 1.471 177.977 176.600 -0.157 0.000 1.023 185 K CA 0.416 56.558 56.287 -0.242 0.000 1.094 185 K CB 0.448 32.746 32.500 -0.338 0.000 0.841 185 K HN 0.314 nan 8.250 nan 0.000 0.523 186 G N 1.779 110.496 108.800 -0.139 0.000 2.132 186 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.234 186 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.234 186 G C -0.060 174.758 174.900 -0.136 0.000 0.989 186 G CA -0.258 44.772 45.100 -0.117 0.000 0.676 186 G HN 0.138 nan 8.290 nan 0.000 0.522 187 L N -0.132 121.001 121.223 -0.150 0.000 2.350 187 L HA 0.577 4.917 4.340 -0.000 0.000 0.275 187 L C 0.818 177.533 176.870 -0.258 0.000 1.099 187 L CA -0.939 53.791 54.840 -0.183 0.000 0.808 187 L CB 0.910 42.892 42.059 -0.128 0.000 1.149 187 L HN -0.049 nan 8.230 nan 0.000 0.442 188 K N 1.254 121.370 120.400 -0.474 0.000 2.326 188 K HA 0.381 4.700 4.320 -0.000 0.000 0.275 188 K C -0.962 175.411 176.600 -0.378 0.000 1.018 188 K CA -0.095 55.819 56.287 -0.621 0.000 0.962 188 K CB 1.073 32.673 32.500 -1.501 0.000 0.953 188 K HN 0.258 nan 8.250 nan 0.000 0.475 189 V N 4.158 123.969 119.914 -0.171 0.000 2.407 189 V HA 0.369 4.489 4.120 -0.000 0.000 0.291 189 V C -0.446 175.691 176.094 0.072 0.000 1.018 189 V CA -1.061 61.225 62.300 -0.024 0.000 0.842 189 V CB 1.418 33.235 31.823 -0.010 0.000 0.996 189 V HN 0.709 nan 8.190 nan 0.000 0.426 190 N N 2.230 120.995 118.700 0.108 0.000 2.592 190 N HA 0.947 5.686 4.740 -0.000 0.000 0.292 190 N C -0.451 175.114 175.510 0.091 0.000 1.260 190 N CA -0.398 52.718 53.050 0.110 0.000 0.910 190 N CB 2.184 40.742 38.487 0.118 0.000 1.257 190 N HN 0.916 nan 8.380 nan 0.000 0.569 191 A N -1.231 121.636 122.820 0.079 0.000 2.605 191 A HA 0.844 5.164 4.320 -0.000 0.000 0.294 191 A C -0.818 176.823 177.584 0.095 0.000 1.062 191 A CA -0.089 52.008 52.037 0.100 0.000 0.682 191 A CB 1.344 20.375 19.000 0.052 0.000 1.278 191 A HN 0.838 nan 8.150 nan 0.000 0.410 192 G N 0.085 108.986 108.800 0.168 0.000 2.355 192 G HA2 0.626 4.586 3.960 -0.000 0.000 0.296 192 G HA3 0.626 4.586 3.960 -0.000 0.000 0.296 192 G C -1.087 173.991 174.900 0.297 0.000 1.507 192 G CA 0.341 45.526 45.100 0.142 0.000 0.823 192 G HN 2.230 nan 8.290 nan 0.000 0.569 193 H N -1.005 118.127 119.070 0.103 0.000 5.265 193 H HA 0.057 4.613 4.556 -0.000 0.000 0.650 193 H C 1.037 176.480 175.328 0.193 0.000 1.487 193 H CA 1.643 57.777 56.048 0.143 0.000 1.259 193 H CB -0.855 29.033 29.762 0.211 0.000 3.184 193 H HN 2.672 nan 8.280 nan 0.000 0.545 194 G N 3.373 112.139 108.800 -0.058 0.000 2.179 194 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.260 194 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.260 194 G C 0.552 175.518 174.900 0.110 0.000 0.977 194 G CA 0.319 45.458 45.100 0.065 0.000 0.641 194 G HN 0.516 nan 8.290 nan 0.000 0.533 195 L N 1.539 122.818 121.223 0.093 0.000 2.456 195 L HA 0.573 4.913 4.340 -0.000 0.000 0.272 195 L C 1.123 177.995 176.870 0.004 0.000 1.189 195 L CA 0.532 55.419 54.840 0.078 0.000 0.846 195 L CB 0.770 42.857 42.059 0.047 0.000 1.111 195 L HN 0.447 nan 8.230 nan 0.000 0.475 196 T N -2.316 112.241 114.554 0.004 0.000 2.865 196 T HA 0.359 4.709 4.350 -0.000 0.000 0.294 196 T C 0.586 175.223 174.700 -0.104 0.000 1.119 196 T CA -0.679 61.413 62.100 -0.013 0.000 1.007 196 T CB 0.747 69.697 68.868 0.138 0.000 1.225 196 T HN 0.345 nan 8.240 nan 0.000 0.515 197 Y N -0.348 119.910 120.300 -0.070 0.000 2.569 197 Y HA -0.003 4.547 4.550 -0.000 0.000 0.293 197 Y C 2.391 178.078 175.900 -0.355 0.000 1.144 197 Y CA 0.976 58.944 58.100 -0.220 0.000 1.321 197 Y CB -0.549 37.726 38.460 -0.307 0.000 0.982 197 Y HN 0.687 nan 8.280 nan 0.000 0.558 198 H N -1.000 118.165 119.070 0.160 0.000 2.705 198 H HA 0.176 4.732 4.556 -0.000 0.000 0.269 198 H C 0.783 176.163 175.328 0.087 0.000 0.998 198 H CA 0.779 56.893 56.048 0.110 0.000 1.193 198 H CB 0.213 30.027 29.762 0.087 0.000 1.485 198 H HN 0.626 nan 8.280 nan 0.000 0.521 199 N N 0.274 119.073 118.700 0.165 0.000 2.143 199 N HA -0.001 4.739 4.740 -0.000 0.000 0.229 199 N C 1.167 176.813 175.510 0.226 0.000 1.294 199 N CA 0.292 53.459 53.050 0.196 0.000 0.883 199 N CB 0.241 38.817 38.487 0.148 0.000 1.148 199 N HN -0.079 nan 8.380 nan 0.000 0.511 200 V N -0.796 119.179 119.914 0.102 0.000 2.358 200 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 200 V C 2.574 178.691 176.094 0.039 0.000 1.047 200 V CA 1.373 63.700 62.300 0.045 0.000 1.035 200 V CB -1.135 30.665 31.823 -0.038 0.000 0.658 200 V HN 0.159 nan 8.190 nan 0.000 0.452 201 Q N 0.812 120.642 119.800 0.050 0.000 2.045 201 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 201 Q C 0.069 176.086 176.000 0.028 0.000 0.991 201 Q CA 2.913 58.736 55.803 0.034 0.000 0.851 201 Q CB -1.192 27.571 28.738 0.042 0.000 0.911 201 Q HN 0.564 nan 8.270 nan 0.000 0.418 202 P HA -0.096 nan 4.420 nan 0.000 0.228 202 P C 0.384 177.638 177.300 -0.076 0.000 1.151 202 P CA 1.067 64.177 63.100 0.017 0.000 0.770 202 P CB 0.086 31.835 31.700 0.081 0.000 0.786 203 I N -0.771 119.733 120.570 -0.110 0.000 2.585 203 I HA -0.074 4.095 4.170 -0.000 0.000 0.254 203 I C 2.337 178.406 176.117 -0.079 0.000 1.129 203 I CA 0.798 62.002 61.300 -0.159 0.000 1.455 203 I CB -0.695 37.171 38.000 -0.224 0.000 1.111 203 I HN -0.136 nan 8.210 nan 0.000 0.433 204 A N 0.669 123.460 122.820 -0.049 0.000 1.940 204 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 204 A C 2.306 179.874 177.584 -0.027 0.000 1.176 204 A CA 1.967 53.983 52.037 -0.036 0.000 0.631 204 A CB -0.806 18.177 19.000 -0.029 0.000 0.814 204 A HN 0.409 nan 8.150 nan 0.000 0.446 205 A N -0.944 121.863 122.820 -0.021 0.000 2.251 205 A HA 0.443 4.763 4.320 -0.000 0.000 0.209 205 A C 0.718 178.294 177.584 -0.012 0.000 1.187 205 A CA -0.307 51.723 52.037 -0.012 0.000 0.823 205 A CB -0.398 18.601 19.000 -0.003 0.000 0.846 205 A HN 0.416 nan 8.150 nan 0.000 0.486 206 L N 0.490 121.700 121.223 -0.022 0.000 2.500 206 L HA 0.110 4.450 4.340 -0.000 0.000 0.272 206 L C -1.547 175.319 176.870 -0.007 0.000 1.149 206 L CA -1.354 53.476 54.840 -0.017 0.000 0.897 206 L CB 0.950 42.992 42.059 -0.030 0.000 1.178 206 L HN 0.117 nan 8.230 nan 0.000 0.473 207 P HA -0.122 nan 4.420 nan 0.000 0.225 207 P C 0.650 177.955 177.300 0.007 0.000 1.148 207 P CA 0.900 64.002 63.100 0.003 0.000 0.779 207 P CB 0.335 32.039 31.700 0.005 0.000 0.780 208 E N -1.878 118.327 120.200 0.007 0.000 2.442 208 E HA 0.054 4.404 4.350 -0.000 0.000 0.195 208 E C 0.593 177.205 176.600 0.020 0.000 1.030 208 E CA 0.318 56.723 56.400 0.009 0.000 0.869 208 E CB -0.439 29.265 29.700 0.006 0.000 0.857 208 E HN 0.154 nan 8.360 nan 0.000 0.505 209 M N 0.885 120.497 119.600 0.020 0.000 2.238 209 M HA 0.008 4.488 4.480 -0.000 0.000 0.350 209 M C 1.158 177.497 176.300 0.065 0.000 1.321 209 M CA 0.727 56.046 55.300 0.032 0.000 1.097 209 M CB 0.361 32.963 32.600 0.004 0.000 1.713 209 M HN 0.188 nan 8.290 nan 0.000 0.455 210 H N 1.930 120.994 119.070 -0.011 0.000 2.422 210 H HA 0.252 4.808 4.556 -0.000 0.000 0.303 210 H C -0.376 174.955 175.328 0.005 0.000 1.033 210 H CA 0.666 56.718 56.048 0.007 0.000 1.335 210 H CB 1.019 30.799 29.762 0.029 0.000 1.458 210 H HN 0.739 nan 8.280 nan 0.000 0.556 211 E N 0.745 120.934 120.200 -0.020 0.000 2.290 211 E HA 0.349 4.699 4.350 -0.000 0.000 0.274 211 E C -1.505 175.067 176.600 -0.047 0.000 0.889 211 E CA -0.564 55.772 56.400 -0.107 0.000 0.760 211 E CB 2.011 31.657 29.700 -0.091 0.000 1.206 211 E HN 0.221 nan 8.360 nan 0.000 0.419 212 L N 3.813 124.994 121.223 -0.070 0.000 2.275 212 L HA 0.463 4.803 4.340 -0.000 0.000 0.288 212 L C -0.214 176.614 176.870 -0.071 0.000 1.046 212 L CA -0.934 53.873 54.840 -0.054 0.000 0.805 212 L CB 1.078 43.104 42.059 -0.055 0.000 1.193 212 L HN 0.454 nan 8.230 nan 0.000 0.426 213 N N 5.254 123.916 118.700 -0.064 0.000 2.457 213 N HA 0.528 5.267 4.740 -0.000 0.000 0.250 213 N C -0.793 174.666 175.510 -0.085 0.000 0.982 213 N CA -0.133 52.863 53.050 -0.089 0.000 0.941 213 N CB 1.857 40.276 38.487 -0.114 0.000 1.120 213 N HN 0.453 nan 8.380 nan 0.000 0.505 214 I N 0.215 120.727 120.570 -0.096 0.000 2.545 214 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 214 I C 1.059 177.118 176.117 -0.097 0.000 1.040 214 I CA -0.615 60.627 61.300 -0.097 0.000 1.068 214 I CB 2.332 40.261 38.000 -0.118 0.000 1.251 214 I HN 0.476 nan 8.210 nan 0.000 0.424 215 G N 1.980 110.730 108.800 -0.084 0.000 2.443 215 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.188 215 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.188 215 G C 1.111 176.024 174.900 0.022 0.000 1.654 215 G CA 0.270 45.324 45.100 -0.077 0.000 0.685 215 G HN 0.664 nan 8.290 nan 0.000 0.694 216 H N 1.171 120.242 119.070 0.001 0.000 2.353 216 H HA 0.054 4.609 4.556 -0.000 0.000 0.298 216 H C 2.500 177.882 175.328 0.090 0.000 1.103 216 H CA 2.540 58.685 56.048 0.162 0.000 1.293 216 H CB -0.044 29.814 29.762 0.160 0.000 1.372 216 H HN 0.330 nan 8.280 nan 0.000 0.501 217 A N 0.069 122.917 122.820 0.046 0.000 2.016 217 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 217 A C 2.485 180.117 177.584 0.079 0.000 1.162 217 A CA 1.129 53.183 52.037 0.029 0.000 0.662 217 A CB -0.456 18.574 19.000 0.050 0.000 0.812 217 A HN 0.515 nan 8.150 nan 0.000 0.450 218 I N 0.104 120.689 120.570 0.026 0.000 2.233 218 I HA -0.170 3.999 4.170 -0.000 0.000 0.243 218 I C 1.980 178.136 176.117 0.065 0.000 1.093 218 I CA 0.659 62.009 61.300 0.083 0.000 1.380 218 I CB -0.213 37.795 38.000 0.013 0.000 1.067 218 I HN 0.204 nan 8.210 nan 0.000 0.413 219 I N 1.129 121.710 120.570 0.018 0.000 2.264 219 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 219 I C 2.683 178.779 176.117 -0.035 0.000 1.111 219 I CA 1.796 63.099 61.300 0.006 0.000 1.382 219 I CB -2.213 35.810 38.000 0.039 0.000 1.060 219 I HN 0.240 nan 8.210 nan 0.000 0.418 220 G N 0.178 108.915 108.800 -0.105 0.000 2.422 220 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 220 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 220 G C 1.629 176.503 174.900 -0.044 0.000 1.146 220 G CA 0.890 45.908 45.100 -0.136 0.000 0.769 220 G HN 0.395 nan 8.290 nan 0.000 0.547 221 Q N 0.625 120.432 119.800 0.012 0.000 2.123 221 Q HA 0.223 4.562 4.340 -0.000 0.000 0.199 221 Q C 2.642 178.631 176.000 -0.018 0.000 0.966 221 Q CA 1.695 57.488 55.803 -0.016 0.000 0.845 221 Q CB -0.535 28.181 28.738 -0.037 0.000 0.907 221 Q HN 0.338 nan 8.270 nan 0.000 0.439 222 A N 0.083 122.909 122.820 0.011 0.000 1.883 222 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 222 A C 2.220 179.805 177.584 0.002 0.000 1.186 222 A CA 2.132 54.175 52.037 0.010 0.000 0.624 222 A CB -1.368 17.646 19.000 0.025 0.000 0.822 222 A HN 0.495 nan 8.150 nan 0.000 0.444 223 V N -2.300 117.612 119.914 -0.003 0.000 2.370 223 V HA -0.347 3.773 4.120 -0.000 0.000 0.252 223 V C 2.324 178.414 176.094 -0.006 0.000 1.068 223 V CA 2.208 64.508 62.300 -0.001 0.000 1.061 223 V CB -1.140 30.680 31.823 -0.006 0.000 0.656 223 V HN 0.469 nan 8.190 nan 0.000 0.455 224 M N 1.790 121.381 119.600 -0.016 0.000 2.115 224 M HA -0.006 4.474 4.480 -0.000 0.000 0.261 224 M C 2.137 178.425 176.300 -0.020 0.000 1.079 224 M CA 2.524 57.812 55.300 -0.020 0.000 1.143 224 M CB -1.586 30.996 32.600 -0.030 0.000 1.332 224 M HN 0.732 nan 8.290 nan 0.000 0.421 225 T N -2.904 111.635 114.554 -0.026 0.000 3.043 225 T HA 0.530 4.880 4.350 -0.000 0.000 0.272 225 T C 0.658 175.349 174.700 -0.016 0.000 0.990 225 T CA 0.209 62.292 62.100 -0.027 0.000 0.897 225 T CB 0.388 69.228 68.868 -0.046 0.000 1.111 225 T HN 0.603 nan 8.240 nan 0.000 0.529 226 G N 1.272 110.069 108.800 -0.006 0.000 3.055 226 G HA2 0.061 4.021 3.960 -0.000 0.000 0.685 226 G HA3 0.061 4.021 3.960 -0.000 0.000 0.685 226 G C -0.107 174.801 174.900 0.014 0.000 1.212 226 G CA -0.352 44.751 45.100 0.005 0.000 0.822 226 G HN 0.288 nan 8.290 nan 0.000 0.610 227 L N 2.343 123.580 121.223 0.024 0.000 2.079 227 L HA 0.201 4.541 4.340 -0.000 0.000 0.210 227 L C 2.941 179.832 176.870 0.036 0.000 1.081 227 L CA 3.579 58.439 54.840 0.033 0.000 0.752 227 L CB -0.761 41.319 42.059 0.036 0.000 0.896 227 L HN 1.415 nan 8.230 nan 0.000 0.433 228 A N -0.465 122.373 122.820 0.030 0.000 1.845 228 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 228 A C 2.468 180.070 177.584 0.029 0.000 1.195 228 A CA 2.065 54.120 52.037 0.030 0.000 0.616 228 A CB -1.324 17.690 19.000 0.023 0.000 0.832 228 A HN 0.545 nan 8.150 nan 0.000 0.443 229 A N -0.318 122.514 122.820 0.020 0.000 1.902 229 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 229 A C 2.503 180.107 177.584 0.033 0.000 1.181 229 A CA 2.248 54.294 52.037 0.013 0.000 0.623 229 A CB -1.033 17.962 19.000 -0.009 0.000 0.818 229 A HN 1.115 nan 8.150 nan 0.000 0.443 230 A N -0.615 122.233 122.820 0.047 0.000 1.902 230 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 230 A C 2.226 179.920 177.584 0.183 0.000 1.181 230 A CA 1.830 53.943 52.037 0.128 0.000 0.623 230 A CB -0.876 18.199 19.000 0.126 0.000 0.818 230 A HN 0.402 nan 8.150 nan 0.000 0.443 231 V N -0.417 119.554 119.914 0.095 0.000 2.358 231 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 231 V C 2.722 178.852 176.094 0.060 0.000 1.047 231 V CA 2.381 64.718 62.300 0.061 0.000 1.035 231 V CB -1.227 30.616 31.823 0.033 0.000 0.658 231 V HN 0.595 nan 8.190 nan 0.000 0.452 232 T N -0.075 114.513 114.554 0.058 0.000 2.674 232 T HA -0.184 4.166 4.350 -0.000 0.000 0.265 232 T C 1.651 176.389 174.700 0.063 0.000 1.039 232 T CA 1.729 63.856 62.100 0.044 0.000 1.150 232 T CB -0.414 68.473 68.868 0.031 0.000 0.864 232 T HN 0.491 nan 8.240 nan 0.000 0.427 233 D N 0.837 121.295 120.400 0.097 0.000 2.149 233 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 233 D C 1.967 178.388 176.300 0.202 0.000 0.990 233 D CA 0.872 54.953 54.000 0.135 0.000 0.839 233 D CB -0.360 40.501 40.800 0.102 0.000 0.948 233 D HN 0.220 nan 8.370 nan 0.000 0.460 234 M N 0.910 120.637 119.600 0.212 0.000 2.099 234 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 234 M C 1.806 178.096 176.300 -0.016 0.000 1.067 234 M CA 1.457 56.759 55.300 0.003 0.000 1.124 234 M CB -0.259 32.238 32.600 -0.172 0.000 1.353 234 M HN -0.259 nan 8.290 nan 0.000 0.410 235 K N -0.291 120.111 120.400 0.002 0.000 2.044 235 K HA -0.087 4.233 4.320 -0.000 0.000 0.210 235 K C 1.711 178.310 176.600 -0.002 0.000 1.049 235 K CA 1.976 58.257 56.287 -0.010 0.000 0.927 235 K CB -0.978 31.520 32.500 -0.003 0.000 0.713 235 K HN 0.299 nan 8.250 nan 0.000 0.443 236 V N 1.088 121.012 119.914 0.017 0.000 2.287 236 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 236 V C 2.376 178.479 176.094 0.015 0.000 1.053 236 V CA 1.949 64.259 62.300 0.017 0.000 1.027 236 V CB -0.461 31.378 31.823 0.026 0.000 0.646 236 V HN 0.301 nan 8.190 nan 0.000 0.447 237 L N -1.165 120.073 121.223 0.025 0.000 2.043 237 L HA -0.303 4.037 4.340 -0.000 0.000 0.212 237 L C 2.526 179.393 176.870 -0.005 0.000 1.075 237 L CA 2.027 56.875 54.840 0.014 0.000 0.752 237 L CB -0.455 41.612 42.059 0.015 0.000 0.891 237 L HN 0.345 nan 8.230 nan 0.000 0.432 238 M N -1.541 118.047 119.600 -0.019 0.000 2.319 238 M HA -0.152 4.328 4.480 -0.000 0.000 0.265 238 M C 2.349 178.638 176.300 -0.019 0.000 1.068 238 M CA 1.400 56.684 55.300 -0.027 0.000 1.118 238 M CB -0.167 32.407 32.600 -0.043 0.000 1.395 238 M HN 0.097 nan 8.290 nan 0.000 0.435 239 R N -0.055 120.438 120.500 -0.013 0.000 2.062 239 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 239 R C 2.049 178.347 176.300 -0.003 0.000 1.125 239 R CA 0.896 56.991 56.100 -0.009 0.000 0.966 239 R CB -0.028 30.269 30.300 -0.005 0.000 0.861 239 R HN 0.215 nan 8.270 nan 0.000 0.433 240 E N 0.523 120.724 120.200 0.002 0.000 2.209 240 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 240 E C 1.768 178.372 176.600 0.007 0.000 0.993 240 E CA 1.174 57.578 56.400 0.007 0.000 0.819 240 E CB -0.130 29.576 29.700 0.011 0.000 0.745 240 E HN 0.342 nan 8.360 nan 0.000 0.477 241 A N 1.112 123.935 122.820 0.004 0.000 1.972 241 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 241 A C 1.957 179.543 177.584 0.002 0.000 1.169 241 A CA 1.027 53.067 52.037 0.004 0.000 0.635 241 A CB -0.195 18.805 19.000 -0.001 0.000 0.810 241 A HN 0.089 nan 8.150 nan 0.000 0.446 242 R N -0.731 119.769 120.500 -0.001 0.000 2.359 242 R HA 0.153 4.493 4.340 -0.000 0.000 0.231 242 R C 0.227 176.529 176.300 0.002 0.000 0.913 242 R CA -0.366 55.734 56.100 -0.001 0.000 1.075 242 R CB 0.213 30.510 30.300 -0.005 0.000 1.087 242 R HN 0.365 nan 8.270 nan 0.000 0.515 243 R N 0.000 120.502 120.500 0.004 0.000 2.786 243 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 243 R CA 0.000 56.103 56.100 0.005 0.000 0.921 243 R CB 0.000 30.304 30.300 0.006 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535