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 1ik6_1_A DATA FIRST_RESID 1 DATA SEQUENCE VAGVVMMANM AKAINMALHE EMERDERVVV LGEXXXXXXX XXLVTEGLYE DATA SEQUENCE RFGPERVIDT PLNEGGILGF AMGMAMAGLK PVAEIQFVXX XXLGADELLN DATA SEQUENCE HIAKLRYXXX XXXKAPLVVR TPVGXXXXXX XXXXXSPEAI FVHTPGLVVV DATA SEQUENCE MPSTPYNAKG LLKAAIRGDD PVVFLEPKIL YRAPREEVPE GDYVVEIGKA DATA SEQUENCE RVAREGDDVT LVTYGAVVHK ALEAAERVKA SVEVVDLQTL NPLDFDTVLK DATA SEQUENCE SVSKTGRLII AHDSPKTGGL GAEVRALVAE KALDRLTAPV IRLAGPDVXX DATA SEQUENCE XXXXXXXXXX PTVERIIKAI EYVMRY 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.117 176.094 0.039 0.000 1.182 1 V CA 0.000 62.317 62.300 0.028 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 A N 0.653 123.501 122.820 0.046 0.000 2.425 2 A HA 0.743 5.063 4.320 -0.000 0.000 0.249 2 A C 0.816 178.427 177.584 0.045 0.000 1.084 2 A CA 1.204 53.264 52.037 0.037 0.000 0.781 2 A CB -0.320 18.700 19.000 0.034 0.000 1.019 2 A HN 2.440 nan 8.150 nan 0.000 0.490 3 G N -0.306 108.516 108.800 0.037 0.000 2.409 3 G HA2 0.200 4.160 3.960 -0.000 0.000 0.421 3 G HA3 0.200 4.160 3.960 -0.000 0.000 0.421 3 G C -0.412 174.512 174.900 0.039 0.000 1.259 3 G CA -0.493 44.630 45.100 0.038 0.000 1.011 3 G HN 1.461 nan 8.290 nan 0.000 0.497 4 V N 0.309 120.246 119.914 0.039 0.000 2.872 4 V HA 0.426 4.546 4.120 -0.000 0.000 0.307 4 V C 1.287 177.412 176.094 0.051 0.000 1.072 4 V CA 0.616 62.938 62.300 0.037 0.000 1.148 4 V CB 0.904 32.745 31.823 0.030 0.000 0.954 4 V HN 1.803 nan 8.190 nan 0.000 0.490 5 V N 3.813 123.756 119.914 0.048 0.000 3.001 5 V HA 0.721 4.841 4.120 -0.000 0.000 0.314 5 V C -0.578 175.548 176.094 0.054 0.000 1.099 5 V CA -1.042 61.295 62.300 0.062 0.000 0.989 5 V CB 2.367 34.225 31.823 0.059 0.000 1.040 5 V HN 0.674 nan 8.190 nan 0.000 0.434 6 M N 3.745 123.384 119.600 0.066 0.000 2.508 6 M HA 0.570 5.050 4.480 -0.000 0.000 0.327 6 M C -0.619 175.717 176.300 0.061 0.000 1.160 6 M CA -0.774 54.559 55.300 0.055 0.000 0.980 6 M CB 1.622 34.257 32.600 0.058 0.000 1.693 6 M HN 0.891 nan 8.290 nan 0.000 0.452 7 M N 3.046 122.675 119.600 0.048 0.000 2.261 7 M HA 0.577 5.057 4.480 -0.000 0.000 0.349 7 M C -1.054 175.278 176.300 0.053 0.000 1.305 7 M CA -0.495 54.834 55.300 0.048 0.000 1.240 7 M CB -0.399 32.221 32.600 0.033 0.000 1.394 7 M HN 0.650 nan 8.290 nan 0.000 0.438 8 A N 4.565 127.427 122.820 0.071 0.000 2.374 8 A HA 0.825 5.145 4.320 -0.000 0.000 0.317 8 A C -0.534 177.103 177.584 0.088 0.000 1.094 8 A CA -0.922 51.160 52.037 0.076 0.000 0.765 8 A CB 1.014 20.067 19.000 0.088 0.000 1.268 8 A HN 0.825 nan 8.150 nan 0.000 0.438 9 N N 0.515 119.268 118.700 0.087 0.000 2.448 9 N HA 0.317 5.057 4.740 -0.000 0.000 0.274 9 N C 0.896 176.490 175.510 0.140 0.000 1.239 9 N CA -0.458 52.655 53.050 0.105 0.000 0.982 9 N CB 0.170 38.717 38.487 0.099 0.000 1.199 9 N HN 0.668 nan 8.380 nan 0.000 0.576 10 M N -0.717 118.992 119.600 0.182 0.000 2.149 10 M HA -0.133 4.346 4.480 -0.000 0.000 0.261 10 M C 1.634 178.078 176.300 0.240 0.000 1.064 10 M CA 2.002 57.441 55.300 0.231 0.000 1.102 10 M CB -0.321 32.442 32.600 0.271 0.000 1.369 10 M HN 0.728 nan 8.290 nan 0.000 0.408 11 A N 0.329 123.275 122.820 0.211 0.000 1.902 11 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 11 A C 2.019 179.628 177.584 0.043 0.000 1.181 11 A CA 2.135 54.196 52.037 0.041 0.000 0.623 11 A CB -0.674 18.247 19.000 -0.131 0.000 0.818 11 A HN 0.509 nan 8.150 nan 0.000 0.443 12 K N 0.333 120.770 120.400 0.062 0.000 2.097 12 K HA 0.027 4.347 4.320 -0.000 0.000 0.206 12 K C 1.931 178.577 176.600 0.076 0.000 1.049 12 K CA 1.685 58.008 56.287 0.059 0.000 0.933 12 K CB -0.613 31.921 32.500 0.057 0.000 0.717 12 K HN 0.313 nan 8.250 nan 0.000 0.442 13 A N 0.469 123.350 122.820 0.101 0.000 1.933 13 A HA -0.068 4.251 4.320 -0.000 0.000 0.218 13 A C 2.240 179.873 177.584 0.081 0.000 1.175 13 A CA 1.613 53.711 52.037 0.102 0.000 0.628 13 A CB -0.587 18.495 19.000 0.137 0.000 0.814 13 A HN 0.350 nan 8.150 nan 0.000 0.444 14 I N -0.164 120.470 120.570 0.105 0.000 2.286 14 I HA -0.228 3.941 4.170 -0.000 0.000 0.245 14 I C 2.483 178.620 176.117 0.034 0.000 1.104 14 I CA 1.270 62.616 61.300 0.077 0.000 1.397 14 I CB -0.397 37.691 38.000 0.147 0.000 1.072 14 I HN 0.500 nan 8.210 nan 0.000 0.417 15 N N 1.264 119.999 118.700 0.057 0.000 2.104 15 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 15 N C 2.027 177.623 175.510 0.143 0.000 1.024 15 N CA 1.524 54.631 53.050 0.095 0.000 0.853 15 N CB 0.009 38.556 38.487 0.101 0.000 1.008 15 N HN 0.283 nan 8.380 nan 0.000 0.424 16 M N 0.597 120.253 119.600 0.093 0.000 2.086 16 M HA -0.099 4.380 4.480 -0.000 0.000 0.261 16 M C 2.482 178.809 176.300 0.045 0.000 1.067 16 M CA 1.648 56.997 55.300 0.081 0.000 1.116 16 M CB -0.279 32.349 32.600 0.046 0.000 1.348 16 M HN 0.199 nan 8.290 nan 0.000 0.407 17 A N 0.613 123.420 122.820 -0.021 0.000 1.908 17 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 17 A C 2.125 179.655 177.584 -0.089 0.000 1.181 17 A CA 1.525 53.505 52.037 -0.095 0.000 0.627 17 A CB -1.013 17.895 19.000 -0.154 0.000 0.818 17 A HN 0.452 nan 8.150 nan 0.000 0.445 18 L N -1.750 119.427 121.223 -0.076 0.000 2.017 18 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 18 L C 2.736 179.537 176.870 -0.114 0.000 1.073 18 L CA 1.471 56.236 54.840 -0.126 0.000 0.745 18 L CB -0.856 41.124 42.059 -0.130 0.000 0.894 18 L HN 0.469 nan 8.230 nan 0.000 0.432 19 H N 0.379 119.452 119.070 0.005 0.000 2.319 19 H HA -0.181 4.374 4.556 -0.000 0.000 0.299 19 H C 2.255 177.629 175.328 0.077 0.000 1.092 19 H CA 1.983 58.105 56.048 0.123 0.000 1.302 19 H CB 0.109 29.953 29.762 0.135 0.000 1.373 19 H HN 0.438 nan 8.280 nan 0.000 0.497 20 E N 0.226 120.504 120.200 0.131 0.000 2.051 20 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 20 E C 2.270 178.857 176.600 -0.022 0.000 0.991 20 E CA 0.823 57.254 56.400 0.052 0.000 0.799 20 E CB 0.157 29.854 29.700 -0.004 0.000 0.748 20 E HN 0.362 nan 8.360 nan 0.000 0.449 21 E N 0.188 120.335 120.200 -0.088 0.000 2.150 21 E HA -0.131 4.218 4.350 -0.000 0.000 0.193 21 E C 2.001 178.493 176.600 -0.179 0.000 0.985 21 E CA 0.958 57.281 56.400 -0.129 0.000 0.814 21 E CB -0.087 29.519 29.700 -0.156 0.000 0.752 21 E HN 0.380 nan 8.360 nan 0.000 0.466 22 M N 0.128 119.555 119.600 -0.289 0.000 2.156 22 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 22 M C 2.333 178.409 176.300 -0.373 0.000 1.067 22 M CA 1.159 56.120 55.300 -0.564 0.000 1.131 22 M CB -0.156 31.710 32.600 -1.224 0.000 1.368 22 M HN 0.038 nan 8.290 nan 0.000 0.416 23 E N 0.837 121.023 120.200 -0.023 0.000 2.110 23 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 23 E C 2.105 178.752 176.600 0.078 0.000 0.988 23 E CA 1.194 57.735 56.400 0.234 0.000 0.804 23 E CB -0.010 29.852 29.700 0.271 0.000 0.745 23 E HN 0.378 nan 8.360 nan 0.000 0.458 24 R N 0.118 120.623 120.500 0.009 0.000 2.092 24 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 24 R C -0.046 176.236 176.300 -0.030 0.000 1.119 24 R CA 1.485 57.578 56.100 -0.011 0.000 0.970 24 R CB 0.232 30.513 30.300 -0.031 0.000 0.864 24 R HN 0.031 nan 8.270 nan 0.000 0.440 25 D N -0.711 119.651 120.400 -0.064 0.000 2.575 25 D HA 0.114 4.754 4.640 -0.000 0.000 0.250 25 D C 0.251 176.498 176.300 -0.087 0.000 1.279 25 D CA 0.358 54.319 54.000 -0.065 0.000 0.925 25 D CB 1.918 42.675 40.800 -0.073 0.000 1.261 25 D HN 0.239 nan 8.370 nan 0.000 0.567 26 E N 3.260 123.428 120.200 -0.054 0.000 2.273 26 E HA -0.218 4.131 4.350 -0.000 0.000 0.198 26 E C 1.652 178.208 176.600 -0.073 0.000 1.002 26 E CA 1.311 57.680 56.400 -0.052 0.000 0.828 26 E CB -0.503 29.187 29.700 -0.016 0.000 0.747 26 E HN 0.564 nan 8.360 nan 0.000 0.491 27 R N -0.589 119.868 120.500 -0.071 0.000 2.189 27 R HA 0.077 4.417 4.340 -0.000 0.000 0.218 27 R C 0.809 177.054 176.300 -0.092 0.000 1.074 27 R CA 0.496 56.554 56.100 -0.070 0.000 0.991 27 R CB -0.135 30.130 30.300 -0.058 0.000 0.883 27 R HN 0.325 nan 8.270 nan 0.000 0.457 28 V N 3.131 122.968 119.914 -0.128 0.000 2.521 28 V HA 0.064 4.184 4.120 -0.000 0.000 0.286 28 V C 0.368 176.356 176.094 -0.177 0.000 1.034 28 V CA -0.153 62.054 62.300 -0.155 0.000 1.045 28 V CB 0.925 32.630 31.823 -0.196 0.000 0.974 28 V HN 0.014 nan 8.190 nan 0.000 0.480 29 V N 3.724 123.562 119.914 -0.127 0.000 2.914 29 V HA 0.838 4.958 4.120 -0.000 0.000 0.314 29 V C -0.593 175.448 176.094 -0.088 0.000 1.084 29 V CA -0.774 61.464 62.300 -0.102 0.000 0.963 29 V CB 2.143 33.948 31.823 -0.031 0.000 1.025 29 V HN 0.405 nan 8.190 nan 0.000 0.432 30 V N 4.287 124.156 119.914 -0.075 0.000 2.555 30 V HA 0.763 4.883 4.120 -0.000 0.000 0.302 30 V C -0.197 175.881 176.094 -0.026 0.000 1.038 30 V CA -0.290 61.973 62.300 -0.063 0.000 0.887 30 V CB 1.415 33.188 31.823 -0.083 0.000 0.991 30 V HN 1.104 nan 8.190 nan 0.000 0.434 31 L N 2.670 123.872 121.223 -0.035 0.000 2.491 31 L HA 1.169 5.508 4.340 -0.000 0.000 0.254 31 L C -0.232 176.588 176.870 -0.084 0.000 1.048 31 L CA -0.408 54.398 54.840 -0.057 0.000 0.855 31 L CB 2.246 44.273 42.059 -0.054 0.000 1.466 31 L HN 0.938 nan 8.230 nan 0.000 0.409 32 G N -0.166 108.558 108.800 -0.126 0.000 2.369 32 G HA2 0.140 4.100 3.960 -0.000 0.000 0.293 32 G HA3 0.140 4.100 3.960 -0.000 0.000 0.293 32 G C -1.816 173.010 174.900 -0.124 0.000 1.301 32 G CA -0.174 44.851 45.100 -0.124 0.000 0.913 32 G HN 1.073 nan 8.290 nan 0.000 0.540 44 V N 0.476 120.313 119.914 -0.130 0.000 2.759 44 V HA -0.117 4.003 4.120 -0.000 0.000 0.256 44 V C 1.649 177.728 176.094 -0.026 0.000 1.080 44 V CA 2.208 64.449 62.300 -0.097 0.000 1.101 44 V CB -0.504 31.238 31.823 -0.135 0.000 0.698 44 V HN 0.944 nan 8.190 nan 0.000 0.477 45 T N -2.732 111.810 114.554 -0.021 0.000 3.186 45 T HA 0.177 4.527 4.350 -0.000 0.000 0.257 45 T C 0.483 175.209 174.700 0.044 0.000 1.029 45 T CA -0.258 61.842 62.100 -0.001 0.000 0.916 45 T CB -0.130 68.731 68.868 -0.013 0.000 1.041 45 T HN 0.527 nan 8.240 nan 0.000 0.562 46 E N 0.902 121.139 120.200 0.062 0.000 2.452 46 E HA 0.315 4.665 4.350 -0.000 0.000 0.261 46 E C 1.456 178.180 176.600 0.208 0.000 0.987 46 E CA 0.969 57.427 56.400 0.096 0.000 0.926 46 E CB -0.277 29.462 29.700 0.065 0.000 0.934 46 E HN 0.492 nan 8.360 nan 0.000 0.452 47 G N 3.884 112.795 108.800 0.186 0.000 2.245 47 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 47 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 47 G C 0.863 175.926 174.900 0.271 0.000 0.985 47 G CA 0.604 45.852 45.100 0.247 0.000 0.625 47 G HN 0.548 nan 8.290 nan 0.000 0.536 48 L N -1.192 120.130 121.223 0.164 0.000 2.017 48 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 48 L C 2.417 179.403 176.870 0.193 0.000 1.073 48 L CA 2.045 56.938 54.840 0.088 0.000 0.745 48 L CB -0.678 41.373 42.059 -0.014 0.000 0.894 48 L HN 0.379 nan 8.230 nan 0.000 0.432 49 Y N 1.700 122.038 120.300 0.062 0.000 2.070 49 Y HA -0.300 4.250 4.550 -0.000 0.000 0.280 49 Y C 2.757 178.675 175.900 0.030 0.000 1.148 49 Y CA 2.052 60.181 58.100 0.048 0.000 1.125 49 Y CB -0.117 38.357 38.460 0.022 0.000 0.975 49 Y HN 0.285 nan 8.280 nan 0.000 0.492 50 E N 0.512 120.788 120.200 0.128 0.000 2.472 50 E HA -0.217 4.133 4.350 -0.000 0.000 0.200 50 E C 1.890 178.424 176.600 -0.110 0.000 1.046 50 E CA 1.254 57.654 56.400 -0.000 0.000 0.871 50 E CB -0.429 29.316 29.700 0.076 0.000 0.806 50 E HN 0.570 nan 8.360 nan 0.000 0.533 51 R N -0.714 119.698 120.500 -0.147 0.000 2.221 51 R HA 0.158 4.498 4.340 -0.000 0.000 0.195 51 R C 1.070 177.010 176.300 -0.601 0.000 0.956 51 R CA 0.179 56.051 56.100 -0.379 0.000 1.064 51 R CB 0.293 30.321 30.300 -0.453 0.000 1.049 51 R HN 0.102 nan 8.270 nan 0.000 0.534 52 F N -0.176 119.716 119.950 -0.097 0.000 2.727 52 F HA 0.403 4.930 4.527 -0.000 0.000 0.302 52 F C 0.889 176.592 175.800 -0.162 0.000 1.107 52 F CA 0.389 58.324 58.000 -0.108 0.000 1.277 52 F CB 1.323 40.266 39.000 -0.095 0.000 1.079 52 F HN 0.206 nan 8.300 nan 0.000 0.594 53 G N 1.085 109.789 108.800 -0.161 0.000 2.746 53 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.685 53 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.685 53 G C -2.232 172.516 174.900 -0.252 0.000 1.350 53 G CA -0.854 44.052 45.100 -0.324 0.000 0.837 53 G HN -0.008 nan 8.290 nan 0.000 0.564 54 P HA -0.036 nan 4.420 nan 0.000 0.218 54 P C 1.326 178.658 177.300 0.055 0.000 1.146 54 P CA 1.867 64.978 63.100 0.017 0.000 0.813 54 P CB 0.066 31.794 31.700 0.048 0.000 0.778 55 E N -1.872 118.341 120.200 0.022 0.000 2.474 55 E HA 0.078 4.427 4.350 -0.000 0.000 0.194 55 E C 1.822 178.444 176.600 0.038 0.000 1.041 55 E CA 0.057 56.482 56.400 0.040 0.000 0.874 55 E CB 0.160 29.875 29.700 0.024 0.000 0.914 55 E HN 0.123 nan 8.360 nan 0.000 0.498 56 R N -0.013 120.505 120.500 0.030 0.000 2.287 56 R HA 0.181 4.521 4.340 -0.000 0.000 0.197 56 R C -0.068 176.239 176.300 0.012 0.000 0.900 56 R CA 0.374 56.478 56.100 0.007 0.000 1.052 56 R CB 1.302 31.611 30.300 0.015 0.000 1.117 56 R HN -0.100 nan 8.270 nan 0.000 0.568 57 V N 3.071 123.022 119.914 0.061 0.000 2.284 57 V HA 0.395 4.515 4.120 -0.000 0.000 0.274 57 V C -0.370 175.805 176.094 0.135 0.000 1.023 57 V CA -0.492 61.869 62.300 0.102 0.000 0.808 57 V CB 1.351 33.289 31.823 0.191 0.000 1.035 57 V HN 0.036 nan 8.190 nan 0.000 0.445 58 I N 3.194 123.807 120.570 0.071 0.000 2.330 58 I HA 0.351 4.520 4.170 -0.000 0.000 0.289 58 I C -0.013 176.072 176.117 -0.054 0.000 1.001 58 I CA -0.429 60.894 61.300 0.039 0.000 1.193 58 I CB 1.552 39.588 38.000 0.060 0.000 1.345 58 I HN 0.482 nan 8.210 nan 0.000 0.461 59 D N 5.355 125.726 120.400 -0.048 0.000 2.339 59 D HA 0.115 4.755 4.640 -0.000 0.000 0.256 59 D C 0.022 176.212 176.300 -0.183 0.000 1.214 59 D CA -0.117 53.821 54.000 -0.103 0.000 0.877 59 D CB 0.802 41.552 40.800 -0.083 0.000 1.111 59 D HN 0.586 nan 8.370 nan 0.000 0.478 60 T N 2.675 117.074 114.554 -0.258 0.000 2.832 60 T HA 0.384 4.734 4.350 -0.000 0.000 0.313 60 T C -2.047 172.513 174.700 -0.232 0.000 1.035 60 T CA -1.821 60.047 62.100 -0.386 0.000 0.950 60 T CB 1.516 70.047 68.868 -0.562 0.000 0.984 60 T HN 0.243 nan 8.240 nan 0.000 0.486 61 P HA 0.294 nan 4.420 nan 0.000 0.228 61 P C -0.490 176.760 177.300 -0.084 0.000 1.748 61 P CA -0.288 62.750 63.100 -0.103 0.000 0.909 61 P CB -0.094 31.564 31.700 -0.071 0.000 1.882 62 L N 0.527 121.689 121.223 -0.102 0.000 2.256 62 L HA 0.466 4.805 4.340 -0.000 0.000 0.261 62 L C 0.965 177.803 176.870 -0.054 0.000 1.022 62 L CA -1.316 53.487 54.840 -0.061 0.000 0.828 62 L CB 1.142 43.169 42.059 -0.053 0.000 1.374 62 L HN 0.049 nan 8.230 nan 0.000 0.436 63 N N -0.548 118.135 118.700 -0.028 0.000 2.379 63 N HA 0.068 4.808 4.740 -0.000 0.000 0.260 63 N C 0.347 175.838 175.510 -0.031 0.000 1.254 63 N CA -0.385 52.650 53.050 -0.025 0.000 0.958 63 N CB 0.741 39.225 38.487 -0.004 0.000 1.208 63 N HN 0.614 nan 8.380 nan 0.000 0.532 64 E N -0.106 120.072 120.200 -0.038 0.000 2.097 64 E HA -0.190 4.159 4.350 -0.000 0.000 0.196 64 E C 1.723 178.314 176.600 -0.014 0.000 1.000 64 E CA 1.823 58.185 56.400 -0.064 0.000 0.804 64 E CB -0.524 29.123 29.700 -0.088 0.000 0.740 64 E HN 0.838 nan 8.360 nan 0.000 0.454 65 G N 0.800 109.618 108.800 0.030 0.000 2.418 65 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.217 65 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.217 65 G C 1.590 176.523 174.900 0.055 0.000 1.158 65 G CA 0.777 45.913 45.100 0.060 0.000 0.771 65 G HN 0.387 nan 8.290 nan 0.000 0.545 66 G N 1.120 109.945 108.800 0.041 0.000 2.446 66 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 66 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 66 G C 1.783 176.732 174.900 0.081 0.000 1.168 66 G CA 0.886 46.022 45.100 0.060 0.000 0.771 66 G HN 0.438 nan 8.290 nan 0.000 0.551 67 I N 0.184 120.763 120.570 0.015 0.000 2.163 67 I HA -0.153 4.016 4.170 -0.000 0.000 0.243 67 I C 2.768 178.929 176.117 0.074 0.000 1.085 67 I CA 0.668 61.963 61.300 -0.008 0.000 1.347 67 I CB -0.222 37.724 38.000 -0.090 0.000 1.044 67 I HN 0.132 nan 8.210 nan 0.000 0.408 68 L N 0.356 121.609 121.223 0.051 0.000 2.012 68 L HA -0.198 4.141 4.340 -0.000 0.000 0.210 68 L C 2.611 179.540 176.870 0.099 0.000 1.073 68 L CA 1.842 56.727 54.840 0.075 0.000 0.748 68 L CB -0.968 41.146 42.059 0.093 0.000 0.891 68 L HN 0.347 nan 8.230 nan 0.000 0.431 69 G N -0.918 107.945 108.800 0.104 0.000 2.418 69 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 69 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 69 G C 1.478 176.448 174.900 0.116 0.000 1.158 69 G CA 0.702 45.858 45.100 0.093 0.000 0.771 69 G HN 0.332 nan 8.290 nan 0.000 0.545 70 F N 2.219 122.167 119.950 -0.004 0.000 2.069 70 F HA -0.034 4.492 4.527 -0.000 0.000 0.298 70 F C 2.902 178.694 175.800 -0.013 0.000 1.113 70 F CA 1.711 59.706 58.000 -0.009 0.000 1.214 70 F CB -0.127 38.866 39.000 -0.012 0.000 0.978 70 F HN 0.236 nan 8.300 nan 0.000 0.474 71 A N 0.311 123.307 122.820 0.293 0.000 1.908 71 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 71 A C 2.223 179.836 177.584 0.048 0.000 1.181 71 A CA 1.855 53.989 52.037 0.162 0.000 0.627 71 A CB -0.727 18.337 19.000 0.106 0.000 0.818 71 A HN 0.442 nan 8.150 nan 0.000 0.445 72 M N -0.607 119.016 119.600 0.038 0.000 2.159 72 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 72 M C 2.294 178.573 176.300 -0.036 0.000 1.063 72 M CA 1.542 56.845 55.300 0.004 0.000 1.110 72 M CB -1.632 30.978 32.600 0.018 0.000 1.374 72 M HN 0.512 nan 8.290 nan 0.000 0.411 73 G N -0.342 108.415 108.800 -0.072 0.000 2.402 73 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 73 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 73 G C 1.603 176.406 174.900 -0.161 0.000 1.162 73 G CA 0.458 45.477 45.100 -0.135 0.000 0.777 73 G HN 0.362 nan 8.290 nan 0.000 0.539 74 M N 0.742 120.231 119.600 -0.184 0.000 2.159 74 M HA 0.000 4.480 4.480 -0.000 0.000 0.263 74 M C 3.053 179.304 176.300 -0.082 0.000 1.063 74 M CA 1.308 56.521 55.300 -0.146 0.000 1.110 74 M CB -0.233 32.309 32.600 -0.097 0.000 1.374 74 M HN 0.331 nan 8.290 nan 0.000 0.411 75 A N 0.556 123.342 122.820 -0.056 0.000 1.877 75 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 75 A C 2.481 180.039 177.584 -0.044 0.000 1.186 75 A CA 2.481 54.493 52.037 -0.042 0.000 0.620 75 A CB -1.054 17.929 19.000 -0.029 0.000 0.822 75 A HN 0.469 nan 8.150 nan 0.000 0.443 76 M N -0.766 118.806 119.600 -0.048 0.000 2.279 76 M HA 0.306 4.786 4.480 -0.000 0.000 0.264 76 M C 2.279 178.550 176.300 -0.048 0.000 1.062 76 M CA 2.232 57.507 55.300 -0.043 0.000 1.099 76 M CB -2.010 30.564 32.600 -0.043 0.000 1.394 76 M HN 0.901 nan 8.290 nan 0.000 0.426 77 A N -0.574 122.209 122.820 -0.062 0.000 2.238 77 A HA 0.458 4.778 4.320 -0.000 0.000 0.208 77 A C 2.055 179.609 177.584 -0.050 0.000 1.177 77 A CA 1.096 53.096 52.037 -0.062 0.000 0.804 77 A CB -1.028 17.922 19.000 -0.083 0.000 0.823 77 A HN 2.204 nan 8.150 nan 0.000 0.482 78 G N -1.683 107.089 108.800 -0.045 0.000 2.144 78 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 78 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 78 G C -0.006 174.869 174.900 -0.042 0.000 0.988 78 G CA 0.201 45.277 45.100 -0.040 0.000 0.659 78 G HN 0.392 nan 8.290 nan 0.000 0.522 79 L N -0.543 120.652 121.223 -0.047 0.000 2.331 79 L HA 0.669 5.009 4.340 -0.000 0.000 0.268 79 L C 0.440 177.281 176.870 -0.048 0.000 1.015 79 L CA -1.099 53.712 54.840 -0.048 0.000 0.807 79 L CB 1.357 43.387 42.059 -0.048 0.000 1.293 79 L HN -0.073 nan 8.230 nan 0.000 0.451 80 K N 2.561 122.927 120.400 -0.056 0.000 2.484 80 K HA 0.338 4.658 4.320 -0.000 0.000 0.226 80 K C -2.575 173.986 176.600 -0.064 0.000 1.031 80 K CA -1.540 54.710 56.287 -0.061 0.000 1.026 80 K CB 1.224 33.681 32.500 -0.072 0.000 1.412 80 K HN 0.228 nan 8.250 nan 0.000 0.492 81 P HA 0.174 nan 4.420 nan 0.000 0.282 81 P C -0.442 176.830 177.300 -0.045 0.000 1.249 81 P CA -0.482 62.600 63.100 -0.030 0.000 0.806 81 P CB 1.487 33.194 31.700 0.012 0.000 0.984 82 V N 2.267 122.149 119.914 -0.054 0.000 2.380 82 V HA 0.556 4.676 4.120 -0.000 0.000 0.286 82 V C 0.256 176.322 176.094 -0.046 0.000 1.015 82 V CA -0.716 61.542 62.300 -0.069 0.000 0.834 82 V CB 1.069 32.826 31.823 -0.110 0.000 1.009 82 V HN 0.755 nan 8.190 nan 0.000 0.428 83 A N 3.553 126.355 122.820 -0.031 0.000 2.324 83 A HA 0.782 5.102 4.320 -0.000 0.000 0.330 83 A C -0.295 177.265 177.584 -0.040 0.000 1.165 83 A CA -0.594 51.422 52.037 -0.035 0.000 0.813 83 A CB 1.130 20.114 19.000 -0.026 0.000 1.197 83 A HN 0.820 nan 8.150 nan 0.000 0.484 84 E N 1.752 121.921 120.200 -0.053 0.000 2.146 84 E HA 0.596 4.946 4.350 -0.000 0.000 0.282 84 E C -1.382 175.152 176.600 -0.110 0.000 0.989 84 E CA -0.213 56.161 56.400 -0.044 0.000 0.799 84 E CB 0.563 30.249 29.700 -0.023 0.000 1.088 84 E HN 0.551 nan 8.360 nan 0.000 0.397 85 I N 4.444 124.915 120.570 -0.165 0.000 2.548 85 I HA 0.062 4.232 4.170 -0.000 0.000 0.287 85 I C 0.758 176.672 176.117 -0.338 0.000 1.103 85 I CA -0.538 60.535 61.300 -0.378 0.000 1.049 85 I CB 2.039 39.590 38.000 -0.748 0.000 1.232 85 I HN 0.580 nan 8.210 nan 0.000 0.429 86 Q N 4.968 124.659 119.800 -0.181 0.000 2.311 86 Q HA 0.098 4.438 4.340 -0.000 0.000 0.203 86 Q C 0.006 176.113 176.000 0.178 0.000 0.954 86 Q CA 0.716 56.533 55.803 0.023 0.000 0.885 86 Q CB 0.328 29.087 28.738 0.035 0.000 0.963 86 Q HN 0.690 nan 8.270 nan 0.000 0.471 87 F N 0.321 120.324 119.950 0.088 0.000 3.030 87 F HA -0.216 4.311 4.527 -0.000 0.000 0.309 87 F C 0.454 176.287 175.800 0.056 0.000 0.941 87 F CA -0.062 57.995 58.000 0.095 0.000 1.082 87 F CB -1.898 37.197 39.000 0.158 0.000 1.113 87 F HN -0.061 nan 8.300 nan 0.000 0.716 94 G N -2.333 106.673 108.800 0.344 0.000 3.827 94 G HA2 0.444 4.404 3.960 -0.000 0.000 0.218 94 G HA3 0.444 4.404 3.960 -0.000 0.000 0.218 94 G C 1.211 176.406 174.900 0.492 0.000 0.892 94 G CA 1.585 46.947 45.100 0.438 0.000 0.857 94 G HN 1.792 nan 8.290 nan 0.000 0.508 95 A N 1.507 124.531 122.820 0.340 0.000 1.940 95 A HA -0.010 4.309 4.320 -0.000 0.000 0.219 95 A C 1.890 179.546 177.584 0.119 0.000 1.176 95 A CA 2.332 54.429 52.037 0.100 0.000 0.631 95 A CB -0.570 18.167 19.000 -0.439 0.000 0.814 95 A HN 0.409 nan 8.150 nan 0.000 0.446 96 D N -0.361 120.088 120.400 0.081 0.000 2.106 96 D HA -0.211 4.429 4.640 -0.000 0.000 0.191 96 D C 1.840 178.198 176.300 0.097 0.000 0.997 96 D CA 1.738 55.776 54.000 0.063 0.000 0.834 96 D CB -0.371 40.461 40.800 0.053 0.000 0.956 96 D HN 0.649 nan 8.370 nan 0.000 0.448 97 E N 0.542 120.819 120.200 0.128 0.000 2.051 97 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 97 E C 2.415 179.096 176.600 0.135 0.000 0.991 97 E CA 0.223 56.696 56.400 0.121 0.000 0.799 97 E CB -0.100 29.677 29.700 0.128 0.000 0.748 97 E HN 0.200 nan 8.360 nan 0.000 0.449 98 L N 0.623 121.966 121.223 0.199 0.000 2.017 98 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 98 L C 2.281 179.239 176.870 0.147 0.000 1.073 98 L CA 0.853 55.798 54.840 0.176 0.000 0.745 98 L CB -0.150 42.040 42.059 0.219 0.000 0.894 98 L HN 0.226 nan 8.230 nan 0.000 0.432 99 L N 0.153 121.492 121.223 0.193 0.000 2.042 99 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 99 L C 2.406 179.324 176.870 0.081 0.000 1.076 99 L CA 1.662 56.585 54.840 0.139 0.000 0.749 99 L CB -1.738 40.384 42.059 0.105 0.000 0.893 99 L HN 0.446 nan 8.230 nan 0.000 0.432 100 N N -0.748 117.994 118.700 0.071 0.000 2.084 100 N HA -0.238 4.502 4.740 -0.000 0.000 0.190 100 N C 1.988 177.524 175.510 0.042 0.000 1.030 100 N CA 1.783 54.862 53.050 0.048 0.000 0.849 100 N CB 0.112 38.627 38.487 0.045 0.000 1.012 100 N HN 0.598 nan 8.380 nan 0.000 0.423 101 H N -0.001 119.098 119.070 0.049 0.000 2.319 101 H HA -0.036 4.519 4.556 -0.000 0.000 0.299 101 H C 2.551 177.895 175.328 0.028 0.000 1.092 101 H CA 2.558 58.627 56.048 0.036 0.000 1.302 101 H CB -1.280 28.505 29.762 0.039 0.000 1.373 101 H HN 0.357 nan 8.280 nan 0.000 0.497 102 I N 1.195 121.785 120.570 0.034 0.000 2.226 102 I HA 0.184 4.354 4.170 -0.000 0.000 0.245 102 I C 3.154 179.285 176.117 0.023 0.000 1.100 102 I CA 2.446 63.760 61.300 0.025 0.000 1.374 102 I CB -1.850 36.169 38.000 0.032 0.000 1.057 102 I HN 0.921 nan 8.210 nan 0.000 0.413 103 A N 0.576 123.413 122.820 0.029 0.000 1.877 103 A HA -0.127 4.192 4.320 -0.000 0.000 0.216 103 A C 2.656 180.249 177.584 0.016 0.000 1.186 103 A CA 3.417 55.468 52.037 0.022 0.000 0.620 103 A CB -1.187 17.827 19.000 0.023 0.000 0.822 103 A HN 0.999 nan 8.150 nan 0.000 0.443 104 K N -0.034 120.376 120.400 0.017 0.000 2.009 104 K HA -0.084 4.236 4.320 -0.000 0.000 0.210 104 K C 2.149 178.754 176.600 0.009 0.000 1.049 104 K CA 1.789 58.083 56.287 0.012 0.000 0.929 104 K CB -1.443 31.065 32.500 0.013 0.000 0.714 104 K HN 0.671 nan 8.250 nan 0.000 0.440 105 L N -0.297 120.932 121.223 0.009 0.000 2.012 105 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 105 L C 2.761 179.634 176.870 0.004 0.000 1.073 105 L CA 1.887 56.730 54.840 0.005 0.000 0.748 105 L CB -0.161 41.900 42.059 0.003 0.000 0.891 105 L HN 0.392 nan 8.230 nan 0.000 0.431 106 R N 0.361 120.865 120.500 0.006 0.000 2.082 106 R HA -0.216 4.124 4.340 -0.000 0.000 0.234 106 R C 1.341 177.644 176.300 0.004 0.000 1.136 106 R CA 1.847 57.950 56.100 0.006 0.000 0.935 106 R CB -1.481 28.824 30.300 0.008 0.000 0.842 106 R HN 0.409 nan 8.270 nan 0.000 0.430 115 A N 2.753 125.567 122.820 -0.010 0.000 3.464 115 A HA 0.606 4.926 4.320 -0.000 0.000 0.243 115 A C -2.884 174.691 177.584 -0.015 0.000 1.100 115 A CA -0.865 51.166 52.037 -0.009 0.000 0.957 115 A CB 0.622 19.620 19.000 -0.003 0.000 1.340 115 A HN 0.399 nan 8.150 nan 0.000 0.645 116 P HA 0.325 nan 4.420 nan 0.000 0.237 116 P C -0.323 176.959 177.300 -0.030 0.000 1.788 116 P CA 0.245 63.328 63.100 -0.027 0.000 1.061 116 P CB -0.414 31.268 31.700 -0.030 0.000 1.967 117 L N -0.655 120.552 121.223 -0.026 0.000 2.333 117 L HA 0.861 5.201 4.340 -0.000 0.000 0.263 117 L C -1.138 175.712 176.870 -0.033 0.000 1.014 117 L CA -1.385 53.439 54.840 -0.026 0.000 0.820 117 L CB 2.284 44.338 42.059 -0.009 0.000 1.352 117 L HN -0.301 nan 8.230 nan 0.000 0.421 118 V N 2.228 122.119 119.914 -0.039 0.000 2.531 118 V HA 0.504 4.624 4.120 -0.000 0.000 0.301 118 V C -0.321 175.762 176.094 -0.018 0.000 1.034 118 V CA -0.512 61.763 62.300 -0.041 0.000 0.865 118 V CB 1.942 33.708 31.823 -0.095 0.000 0.995 118 V HN 0.594 nan 8.190 nan 0.000 0.424 119 V N 5.662 125.587 119.914 0.017 0.000 2.357 119 V HA 0.491 4.611 4.120 -0.000 0.000 0.284 119 V C 0.192 176.354 176.094 0.114 0.000 1.018 119 V CA -0.731 61.597 62.300 0.047 0.000 0.841 119 V CB 1.582 33.457 31.823 0.086 0.000 0.991 119 V HN 0.770 nan 8.190 nan 0.000 0.437 120 R N 2.809 123.373 120.500 0.107 0.000 2.297 120 R HA 0.616 4.956 4.340 -0.000 0.000 0.308 120 R C -0.021 176.386 176.300 0.179 0.000 1.029 120 R CA -0.232 55.991 56.100 0.206 0.000 0.929 120 R CB 1.644 32.045 30.300 0.168 0.000 1.046 120 R HN 0.820 nan 8.270 nan 0.000 0.461 121 T N 1.271 115.958 114.554 0.223 0.000 3.050 121 T HA 0.360 4.710 4.350 -0.000 0.000 0.310 121 T C -2.795 172.010 174.700 0.175 0.000 0.978 121 T CA -2.352 59.873 62.100 0.207 0.000 1.013 121 T CB 2.053 71.132 68.868 0.350 0.000 1.000 121 T HN 0.198 nan 8.240 nan 0.000 0.447 122 P HA 0.335 nan 4.420 nan 0.000 0.268 122 P C -0.458 176.884 177.300 0.070 0.000 1.204 122 P CA -0.374 62.798 63.100 0.120 0.000 0.768 122 P CB 0.760 32.570 31.700 0.183 0.000 0.842 123 V N 0.904 120.816 119.914 -0.003 0.000 2.709 123 V HA 0.907 5.027 4.120 -0.000 0.000 0.308 123 V C 0.191 176.269 176.094 -0.027 0.000 1.062 123 V CA -0.762 61.543 62.300 0.009 0.000 0.901 123 V CB 1.727 33.561 31.823 0.019 0.000 1.003 123 V HN 0.606 nan 8.190 nan 0.000 0.425 137 P HA -0.035 nan 4.420 nan 0.000 0.220 137 P C 1.312 178.620 177.300 0.013 0.000 1.148 137 P CA 0.753 63.844 63.100 -0.015 0.000 0.803 137 P CB 0.229 32.048 31.700 0.198 0.000 0.782 138 E N 0.027 120.243 120.200 0.026 0.000 2.017 138 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 138 E C 1.985 178.534 176.600 -0.085 0.000 0.997 138 E CA 1.318 57.720 56.400 0.004 0.000 0.804 138 E CB -0.588 29.118 29.700 0.010 0.000 0.757 138 E HN 0.034 nan 8.360 nan 0.000 0.448 139 A N 2.024 124.788 122.820 -0.093 0.000 1.903 139 A HA -0.240 4.079 4.320 -0.000 0.000 0.219 139 A C 2.310 179.793 177.584 -0.170 0.000 1.191 139 A CA 2.142 54.113 52.037 -0.110 0.000 0.638 139 A CB -1.206 17.762 19.000 -0.053 0.000 0.823 139 A HN 0.618 nan 8.150 nan 0.000 0.451 140 I N -5.289 115.107 120.570 -0.290 0.000 2.614 140 I HA -0.064 4.106 4.170 -0.000 0.000 0.258 140 I C 1.889 177.673 176.117 -0.555 0.000 1.189 140 I CA 1.618 62.626 61.300 -0.486 0.000 1.462 140 I CB -0.355 37.185 38.000 -0.766 0.000 1.092 140 I HN 0.253 nan 8.210 nan 0.000 0.442 141 F N -0.233 119.610 119.950 -0.178 0.000 2.680 141 F HA 0.218 4.745 4.527 -0.000 0.000 0.290 141 F C 2.279 177.972 175.800 -0.178 0.000 1.114 141 F CA 0.038 57.934 58.000 -0.173 0.000 1.333 141 F CB 0.175 39.057 39.000 -0.196 0.000 1.091 141 F HN -0.214 nan 8.300 nan 0.000 0.606 142 V N 0.490 120.351 119.914 -0.089 0.000 2.546 142 V HA -0.282 3.837 4.120 -0.000 0.000 0.254 142 V C 1.708 177.636 176.094 -0.276 0.000 1.076 142 V CA 2.026 64.169 62.300 -0.263 0.000 1.087 142 V CB -0.499 31.053 31.823 -0.452 0.000 0.674 142 V HN 0.385 nan 8.190 nan 0.000 0.470 143 H N -1.021 118.043 119.070 -0.009 0.000 2.549 143 H HA 0.256 4.812 4.556 -0.000 0.000 0.279 143 H C 0.728 176.054 175.328 -0.003 0.000 1.018 143 H CA 0.153 56.191 56.048 -0.017 0.000 1.175 143 H CB -0.161 29.585 29.762 -0.027 0.000 1.485 143 H HN 0.360 nan 8.280 nan 0.000 0.543 144 T N 4.364 118.978 114.554 0.099 0.000 2.779 144 T HA 0.169 4.519 4.350 -0.000 0.000 0.296 144 T C -2.317 172.416 174.700 0.056 0.000 0.938 144 T CA -1.170 60.980 62.100 0.083 0.000 1.119 144 T CB 1.357 70.294 68.868 0.115 0.000 0.891 144 T HN 0.074 nan 8.240 nan 0.000 0.526 145 P HA 0.274 nan 4.420 nan 0.000 0.271 145 P C 1.072 178.385 177.300 0.022 0.000 1.216 145 P CA 0.471 63.587 63.100 0.026 0.000 0.771 145 P CB 0.505 32.217 31.700 0.019 0.000 0.864 146 G N 2.079 110.886 108.800 0.013 0.000 2.184 146 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.264 146 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.264 146 G C -0.155 174.746 174.900 0.003 0.000 0.975 146 G CA -0.189 44.916 45.100 0.008 0.000 0.642 146 G HN 0.557 nan 8.290 nan 0.000 0.536 147 L N 1.301 122.526 121.223 0.003 0.000 2.307 147 L HA 0.716 5.056 4.340 -0.000 0.000 0.284 147 L C 0.099 176.952 176.870 -0.028 0.000 1.023 147 L CA -1.036 53.794 54.840 -0.017 0.000 0.810 147 L CB 1.748 43.803 42.059 -0.007 0.000 1.231 147 L HN -0.064 nan 8.230 nan 0.000 0.423 148 V N 5.484 125.374 119.914 -0.039 0.000 2.465 148 V HA 0.350 4.470 4.120 -0.000 0.000 0.279 148 V C -0.146 175.915 176.094 -0.055 0.000 1.045 148 V CA -0.416 61.863 62.300 -0.035 0.000 0.938 148 V CB 1.722 33.534 31.823 -0.019 0.000 0.986 148 V HN 0.483 nan 8.190 nan 0.000 0.467 149 V N 6.005 125.882 119.914 -0.062 0.000 2.483 149 V HA 0.617 4.737 4.120 -0.000 0.000 0.297 149 V C -0.301 175.737 176.094 -0.094 0.000 1.027 149 V CA -0.548 61.702 62.300 -0.084 0.000 0.855 149 V CB 1.863 33.626 31.823 -0.100 0.000 0.995 149 V HN 0.752 nan 8.190 nan 0.000 0.424 150 V N 2.591 122.459 119.914 -0.077 0.000 2.914 150 V HA 0.821 4.941 4.120 -0.000 0.000 0.314 150 V C -0.711 175.247 176.094 -0.227 0.000 1.084 150 V CA -0.850 61.387 62.300 -0.104 0.000 0.963 150 V CB 2.240 34.076 31.823 0.021 0.000 1.025 150 V HN 0.896 nan 8.190 nan 0.000 0.432 151 M N 5.234 124.689 119.600 -0.243 0.000 2.149 151 M HA 0.555 5.035 4.480 -0.000 0.000 0.273 151 M C -3.014 173.163 176.300 -0.204 0.000 0.972 151 M CA -1.618 53.513 55.300 -0.281 0.000 0.984 151 M CB 2.664 35.179 32.600 -0.141 0.000 1.699 151 M HN 0.697 nan 8.290 nan 0.000 0.462 152 P HA 0.271 nan 4.420 nan 0.000 0.274 152 P C -0.522 176.760 177.300 -0.030 0.000 1.246 152 P CA -0.178 62.867 63.100 -0.091 0.000 0.795 152 P CB 1.182 32.853 31.700 -0.048 0.000 1.006 153 S N -1.922 113.797 115.700 0.032 0.000 2.651 153 S HA 0.166 4.636 4.470 -0.000 0.000 0.259 153 S C 0.605 175.280 174.600 0.125 0.000 1.073 153 S CA 0.089 58.288 58.200 -0.001 0.000 1.090 153 S CB -0.427 62.725 63.200 -0.081 0.000 1.042 153 S HN 0.693 nan 8.310 nan 0.000 0.581 154 T N -1.587 113.081 114.554 0.189 0.000 2.883 154 T HA 0.639 4.988 4.350 -0.000 0.000 0.296 154 T C -2.841 172.004 174.700 0.243 0.000 1.117 154 T CA -1.684 60.572 62.100 0.259 0.000 1.006 154 T CB 1.507 70.537 68.868 0.269 0.000 1.191 154 T HN -0.282 nan 8.240 nan 0.000 0.508 155 P HA -0.012 nan 4.420 nan 0.000 0.217 155 P C 1.019 178.477 177.300 0.263 0.000 1.150 155 P CA 0.623 63.855 63.100 0.221 0.000 0.832 155 P CB -0.139 31.673 31.700 0.187 0.000 0.787 156 Y N 2.241 122.646 120.300 0.175 0.000 2.114 156 Y HA -0.267 4.283 4.550 0.000 0.000 0.284 156 Y C 1.848 177.917 175.900 0.282 0.000 1.143 156 Y CA 2.220 60.453 58.100 0.222 0.000 1.135 156 Y CB -0.811 37.722 38.460 0.122 0.000 0.980 156 Y HN 0.002 nan 8.280 nan 0.000 0.499 157 N N 0.465 119.398 118.700 0.387 0.000 2.463 157 N HA -0.004 4.736 4.740 -0.000 0.000 0.181 157 N C 1.513 177.141 175.510 0.198 0.000 1.078 157 N CA 1.031 54.236 53.050 0.258 0.000 0.902 157 N CB -0.842 37.810 38.487 0.274 0.000 0.970 157 N HN 0.398 nan 8.380 nan 0.000 0.451 158 A N 1.409 124.359 122.820 0.217 0.000 1.858 158 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 158 A C 2.197 179.917 177.584 0.226 0.000 1.190 158 A CA 1.739 53.952 52.037 0.293 0.000 0.617 158 A CB -0.702 18.459 19.000 0.269 0.000 0.827 158 A HN 0.439 nan 8.150 nan 0.000 0.443 159 K N -0.616 119.835 120.400 0.085 0.000 2.002 159 K HA -0.077 4.243 4.320 -0.000 0.000 0.209 159 K C 2.059 178.516 176.600 -0.237 0.000 1.048 159 K CA 1.648 57.886 56.287 -0.083 0.000 0.930 159 K CB -0.722 31.705 32.500 -0.122 0.000 0.714 159 K HN 0.309 nan 8.250 nan 0.000 0.438 160 G N 1.509 110.144 108.800 -0.276 0.000 2.446 160 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 160 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 160 G C 1.536 176.377 174.900 -0.098 0.000 1.168 160 G CA 1.090 46.011 45.100 -0.298 0.000 0.771 160 G HN 0.260 nan 8.290 nan 0.000 0.551 161 L N -0.482 120.773 121.223 0.052 0.000 2.093 161 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 161 L C 2.661 179.567 176.870 0.060 0.000 1.085 161 L CA 0.327 55.251 54.840 0.140 0.000 0.755 161 L CB -0.365 41.881 42.059 0.312 0.000 0.904 161 L HN 0.205 nan 8.230 nan 0.000 0.435 162 L N -0.008 121.165 121.223 -0.083 0.000 2.046 162 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 162 L C 2.449 179.142 176.870 -0.294 0.000 1.077 162 L CA 1.803 56.354 54.840 -0.482 0.000 0.747 162 L CB -0.472 41.182 42.059 -0.675 0.000 0.896 162 L HN 0.086 nan 8.230 nan 0.000 0.432 163 K N -0.672 119.590 120.400 -0.230 0.000 2.057 163 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 163 K C 2.104 178.617 176.600 -0.145 0.000 1.049 163 K CA 1.384 57.550 56.287 -0.203 0.000 0.931 163 K CB -0.424 31.928 32.500 -0.246 0.000 0.714 163 K HN 0.457 nan 8.250 nan 0.000 0.440 164 A N 1.480 124.235 122.820 -0.108 0.000 1.902 164 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 164 A C 2.374 179.924 177.584 -0.057 0.000 1.181 164 A CA 1.901 53.902 52.037 -0.059 0.000 0.623 164 A CB -0.764 18.227 19.000 -0.016 0.000 0.818 164 A HN 0.342 nan 8.150 nan 0.000 0.443 165 A N -0.005 122.775 122.820 -0.067 0.000 1.877 165 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 165 A C 2.134 179.664 177.584 -0.090 0.000 1.186 165 A CA 1.554 53.553 52.037 -0.063 0.000 0.620 165 A CB -0.623 18.334 19.000 -0.070 0.000 0.822 165 A HN 0.500 nan 8.150 nan 0.000 0.443 166 I N -1.022 119.469 120.570 -0.132 0.000 2.226 166 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 166 I C 2.752 178.812 176.117 -0.094 0.000 1.100 166 I CA 1.466 62.690 61.300 -0.126 0.000 1.374 166 I CB -0.328 37.578 38.000 -0.158 0.000 1.057 166 I HN 0.291 nan 8.210 nan 0.000 0.413 167 R N 0.719 121.168 120.500 -0.086 0.000 2.148 167 R HA 0.016 4.356 4.340 -0.000 0.000 0.223 167 R C 1.305 177.575 176.300 -0.049 0.000 1.088 167 R CA 0.605 56.666 56.100 -0.066 0.000 0.985 167 R CB -0.425 29.839 30.300 -0.060 0.000 0.880 167 R HN 0.351 nan 8.270 nan 0.000 0.451 168 G N 1.035 109.808 108.800 -0.045 0.000 2.634 168 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.255 168 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.255 168 G C 0.042 174.923 174.900 -0.032 0.000 1.205 168 G CA -0.251 44.830 45.100 -0.032 0.000 0.884 168 G HN 0.273 nan 8.290 nan 0.000 0.549 169 D N -1.019 119.366 120.400 -0.025 0.000 2.369 169 D HA 0.037 4.677 4.640 -0.000 0.000 0.211 169 D C -0.278 176.009 176.300 -0.021 0.000 1.077 169 D CA -0.134 53.852 54.000 -0.024 0.000 0.842 169 D CB 0.222 41.010 40.800 -0.020 0.000 0.947 169 D HN 0.186 nan 8.370 nan 0.000 0.509 170 D N 2.550 122.938 120.400 -0.020 0.000 2.264 170 D HA 0.210 4.850 4.640 -0.000 0.000 0.249 170 D C -2.148 174.139 176.300 -0.022 0.000 1.070 170 D CA -1.406 52.584 54.000 -0.018 0.000 0.912 170 D CB 1.488 42.279 40.800 -0.014 0.000 1.193 170 D HN 0.092 nan 8.370 nan 0.000 0.427 171 P HA 0.079 nan 4.420 nan 0.000 0.271 171 P C -0.631 176.645 177.300 -0.041 0.000 1.216 171 P CA -0.206 62.875 63.100 -0.030 0.000 0.771 171 P CB 0.959 32.643 31.700 -0.027 0.000 0.864 172 V N 4.116 124.005 119.914 -0.042 0.000 2.709 172 V HA 0.256 4.376 4.120 -0.000 0.000 0.308 172 V C 0.159 176.228 176.094 -0.043 0.000 1.062 172 V CA -0.844 61.435 62.300 -0.035 0.000 0.901 172 V CB 2.470 34.297 31.823 0.007 0.000 1.003 172 V HN 0.259 nan 8.190 nan 0.000 0.425 173 V N 4.572 124.434 119.914 -0.086 0.000 2.370 173 V HA 0.424 4.544 4.120 -0.000 0.000 0.279 173 V C -0.693 175.436 176.094 0.059 0.000 1.029 173 V CA -0.360 61.884 62.300 -0.094 0.000 0.870 173 V CB 1.388 32.999 31.823 -0.354 0.000 0.984 173 V HN 0.725 nan 8.190 nan 0.000 0.451 174 F N 6.360 126.288 119.950 -0.036 0.000 2.293 174 F HA 0.555 5.082 4.527 -0.001 0.000 0.370 174 F C -0.101 175.717 175.800 0.029 0.000 1.090 174 F CA -0.674 57.322 58.000 -0.007 0.000 1.133 174 F CB 0.678 39.679 39.000 0.001 0.000 1.360 174 F HN 0.324 nan 8.300 nan 0.000 0.489 175 L N 5.977 127.077 121.223 -0.206 0.000 2.313 175 L HA 0.279 4.619 4.340 -0.000 0.000 0.282 175 L C -0.222 176.484 176.870 -0.274 0.000 1.092 175 L CA -0.052 54.705 54.840 -0.139 0.000 0.831 175 L CB 0.521 42.528 42.059 -0.088 0.000 1.159 175 L HN 0.506 nan 8.230 nan 0.000 0.442 176 E N 5.345 125.468 120.200 -0.128 0.000 2.073 176 E HA 0.277 4.627 4.350 -0.000 0.000 0.269 176 E C -2.413 174.040 176.600 -0.246 0.000 0.917 176 E CA -2.067 54.242 56.400 -0.151 0.000 0.757 176 E CB 1.138 30.899 29.700 0.103 0.000 1.111 176 E HN 0.312 nan 8.360 nan 0.000 0.410 177 P HA -0.036 nan 4.420 nan 0.000 0.263 177 P C 0.492 177.531 177.300 -0.435 0.000 1.247 177 P CA -0.039 62.923 63.100 -0.230 0.000 0.876 177 P CB 0.496 32.119 31.700 -0.129 0.000 0.928 178 K N 2.907 123.029 120.400 -0.464 0.000 2.127 178 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 178 K C 1.773 178.196 176.600 -0.295 0.000 1.047 178 K CA 1.248 57.184 56.287 -0.585 0.000 0.927 178 K CB -1.322 31.072 32.500 -0.176 0.000 0.716 178 K HN 0.552 nan 8.250 nan 0.000 0.450 179 I N 0.134 120.615 120.570 -0.149 0.000 2.567 179 I HA -0.132 4.038 4.170 -0.000 0.000 0.257 179 I C 1.394 177.507 176.117 -0.007 0.000 1.184 179 I CA 1.346 62.621 61.300 -0.043 0.000 1.451 179 I CB 0.077 38.067 38.000 -0.018 0.000 1.089 179 I HN 0.183 nan 8.210 nan 0.000 0.441 180 L N -1.029 120.168 121.223 -0.043 0.000 2.607 180 L HA 0.007 4.346 4.340 -0.000 0.000 0.228 180 L C 1.874 178.826 176.870 0.138 0.000 1.123 180 L CA 0.038 54.910 54.840 0.054 0.000 0.890 180 L CB -0.536 41.571 42.059 0.081 0.000 1.103 180 L HN 0.229 nan 8.230 nan 0.000 0.468 181 Y N 0.687 121.027 120.300 0.067 0.000 2.114 181 Y HA -0.311 4.238 4.550 -0.000 0.000 0.282 181 Y C 2.659 178.593 175.900 0.057 0.000 1.165 181 Y CA 0.807 58.946 58.100 0.065 0.000 1.148 181 Y CB 0.068 38.563 38.460 0.058 0.000 0.972 181 Y HN 0.121 nan 8.280 nan 0.000 0.504 182 R N -0.423 120.208 120.500 0.218 0.000 2.140 182 R HA 0.253 4.593 4.340 -0.000 0.000 0.213 182 R C -0.206 176.147 176.300 0.089 0.000 1.059 182 R CA 0.739 56.915 56.100 0.126 0.000 1.000 182 R CB 0.439 30.797 30.300 0.098 0.000 0.910 182 R HN 0.167 nan 8.270 nan 0.000 0.455 183 A N -0.253 122.616 122.820 0.081 0.000 2.609 183 A HA 0.666 4.986 4.320 -0.000 0.000 0.291 183 A C -2.787 174.814 177.584 0.029 0.000 1.096 183 A CA -1.579 50.484 52.037 0.043 0.000 0.684 183 A CB 1.223 20.235 19.000 0.021 0.000 1.282 183 A HN -0.117 nan 8.150 nan 0.000 0.412 184 P HA 0.561 nan 4.420 nan 0.000 0.278 184 P C -0.837 176.469 177.300 0.011 0.000 1.266 184 P CA -0.491 62.586 63.100 -0.038 0.000 0.807 184 P CB 0.570 32.195 31.700 -0.124 0.000 1.094 185 R N 0.751 121.259 120.500 0.014 0.000 2.407 185 R HA 0.469 4.809 4.340 -0.000 0.000 0.303 185 R C 0.280 176.601 176.300 0.034 0.000 0.981 185 R CA -0.524 55.598 56.100 0.037 0.000 0.905 185 R CB 1.280 31.600 30.300 0.034 0.000 1.099 185 R HN 0.641 nan 8.270 nan 0.000 0.459 186 E N 0.768 121.003 120.200 0.058 0.000 2.449 186 E HA 0.229 4.579 4.350 -0.000 0.000 0.278 186 E C -1.218 175.429 176.600 0.078 0.000 0.992 186 E CA -0.984 55.452 56.400 0.059 0.000 0.807 186 E CB 1.275 31.015 29.700 0.068 0.000 1.350 186 E HN 0.315 nan 8.360 nan 0.000 0.462 187 E N 0.610 120.851 120.200 0.068 0.000 2.415 187 E HA 0.184 4.534 4.350 -0.000 0.000 0.260 187 E C -0.969 175.712 176.600 0.135 0.000 1.016 187 E CA 0.051 56.498 56.400 0.077 0.000 0.924 187 E CB 1.145 30.872 29.700 0.046 0.000 0.961 187 E HN 0.231 nan 8.360 nan 0.000 0.459 188 V N 6.946 126.949 119.914 0.148 0.000 2.409 188 V HA 0.223 4.342 4.120 -0.000 0.000 0.290 188 V C -2.301 173.908 176.094 0.193 0.000 1.017 188 V CA -2.111 60.319 62.300 0.216 0.000 0.841 188 V CB 1.579 33.526 31.823 0.207 0.000 1.003 188 V HN 0.598 nan 8.190 nan 0.000 0.426 189 P HA 0.065 nan 4.420 nan 0.000 0.265 189 P C 0.689 178.128 177.300 0.232 0.000 1.193 189 P CA 0.066 63.277 63.100 0.184 0.000 0.765 189 P CB 0.526 32.313 31.700 0.146 0.000 0.823 190 E N 1.992 122.279 120.200 0.144 0.000 2.481 190 E HA 0.060 4.410 4.350 -0.000 0.000 0.195 190 E C 1.045 177.709 176.600 0.106 0.000 1.047 190 E CA -0.192 56.272 56.400 0.107 0.000 0.867 190 E CB -0.237 29.502 29.700 0.065 0.000 0.858 190 E HN 0.433 nan 8.360 nan 0.000 0.513 191 G N 1.191 110.078 108.800 0.146 0.000 2.683 191 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.260 191 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.260 191 G C -0.745 174.237 174.900 0.137 0.000 1.238 191 G CA -0.274 44.904 45.100 0.130 0.000 0.934 191 G HN 0.157 nan 8.290 nan 0.000 0.534 192 D N -0.282 120.175 120.400 0.096 0.000 2.344 192 D HA 0.368 5.008 4.640 -0.000 0.000 0.253 192 D C -0.675 175.697 176.300 0.120 0.000 1.255 192 D CA -0.006 54.021 54.000 0.046 0.000 0.894 192 D CB -0.260 40.557 40.800 0.028 0.000 1.067 192 D HN 0.355 nan 8.370 nan 0.000 0.492 193 Y N 1.529 121.813 120.300 -0.027 0.000 2.581 193 Y HA 0.600 5.151 4.550 0.000 0.000 0.337 193 Y C -1.508 174.352 175.900 -0.066 0.000 1.108 193 Y CA -1.324 56.758 58.100 -0.029 0.000 1.033 193 Y CB 0.653 39.103 38.460 -0.017 0.000 1.318 193 Y HN 0.107 nan 8.280 nan 0.000 0.459 194 V N -0.169 119.765 119.914 0.034 0.000 3.102 194 V HA 0.898 5.018 4.120 -0.000 0.000 0.312 194 V C -1.561 174.604 176.094 0.119 0.000 1.135 194 V CA -1.230 61.035 62.300 -0.058 0.000 1.022 194 V CB 1.552 33.351 31.823 -0.041 0.000 1.056 194 V HN 0.818 nan 8.190 nan 0.000 0.436 195 V N 1.713 121.673 119.914 0.077 0.000 2.409 195 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 195 V C 0.259 176.405 176.094 0.087 0.000 1.020 195 V CA -0.334 62.049 62.300 0.139 0.000 0.848 195 V CB 1.247 33.172 31.823 0.169 0.000 0.990 195 V HN 1.078 nan 8.190 nan 0.000 0.430 196 E N 4.717 124.967 120.200 0.084 0.000 2.465 196 E HA 0.042 4.392 4.350 -0.000 0.000 0.260 196 E C -0.302 176.329 176.600 0.050 0.000 0.980 196 E CA -0.536 55.899 56.400 0.057 0.000 0.927 196 E CB 0.543 30.275 29.700 0.054 0.000 0.934 196 E HN 0.415 nan 8.360 nan 0.000 0.459 197 I N 3.568 124.160 120.570 0.037 0.000 2.692 197 I HA 0.045 4.215 4.170 -0.000 0.000 0.284 197 I C 1.569 177.701 176.117 0.025 0.000 1.159 197 I CA 1.189 62.508 61.300 0.032 0.000 1.423 197 I CB 0.220 38.233 38.000 0.022 0.000 1.380 197 I HN 0.941 nan 8.210 nan 0.000 0.580 198 G N 5.009 113.821 108.800 0.019 0.000 2.157 198 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 198 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 198 G C 0.336 175.250 174.900 0.024 0.000 0.979 198 G CA 0.217 45.327 45.100 0.017 0.000 0.650 198 G HN 0.657 nan 8.290 nan 0.000 0.529 199 K N 0.388 120.806 120.400 0.029 0.000 2.413 199 K HA 0.758 5.078 4.320 -0.000 0.000 0.257 199 K C 0.470 177.090 176.600 0.034 0.000 0.946 199 K CA -0.089 56.218 56.287 0.033 0.000 0.823 199 K CB 1.270 33.795 32.500 0.042 0.000 1.109 199 K HN 0.539 nan 8.250 nan 0.000 0.427 200 A N 3.737 126.573 122.820 0.026 0.000 2.271 200 A HA 0.547 4.867 4.320 -0.000 0.000 0.288 200 A C -0.519 177.084 177.584 0.031 0.000 1.094 200 A CA -0.630 51.423 52.037 0.027 0.000 0.828 200 A CB 0.479 19.489 19.000 0.017 0.000 1.091 200 A HN 0.963 nan 8.150 nan 0.000 0.493 201 R N -0.362 120.159 120.500 0.035 0.000 2.744 201 R HA 0.628 4.968 4.340 -0.000 0.000 0.279 201 R C -2.014 174.299 176.300 0.021 0.000 0.977 201 R CA -0.729 55.390 56.100 0.032 0.000 0.906 201 R CB 1.421 31.750 30.300 0.047 0.000 1.197 201 R HN 0.288 nan 8.270 nan 0.000 0.463 202 V N 3.150 123.071 119.914 0.011 0.000 2.356 202 V HA 0.198 4.318 4.120 -0.000 0.000 0.258 202 V C 1.224 177.320 176.094 0.005 0.000 1.065 202 V CA 0.278 62.581 62.300 0.004 0.000 0.935 202 V CB 0.542 32.363 31.823 -0.003 0.000 1.061 202 V HN 1.029 nan 8.190 nan 0.000 0.484 203 A N 5.455 128.281 122.820 0.010 0.000 2.119 203 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 203 A C 1.156 178.744 177.584 0.006 0.000 1.153 203 A CA 0.683 52.727 52.037 0.011 0.000 0.692 203 A CB 0.027 19.039 19.000 0.019 0.000 0.799 203 A HN 0.693 nan 8.150 nan 0.000 0.458 204 R N -1.017 119.485 120.500 0.004 0.000 2.572 204 R HA 0.431 4.771 4.340 -0.000 0.000 0.273 204 R C -0.774 175.526 176.300 -0.001 0.000 1.168 204 R CA 0.316 56.417 56.100 0.002 0.000 1.021 204 R CB 0.547 30.851 30.300 0.006 0.000 1.249 204 R HN 0.220 nan 8.270 nan 0.000 0.423 205 E N 1.227 121.425 120.200 -0.004 0.000 2.373 205 E HA 0.532 4.881 4.350 -0.000 0.000 0.267 205 E C -0.042 176.556 176.600 -0.004 0.000 1.032 205 E CA 0.185 56.582 56.400 -0.005 0.000 0.889 205 E CB 1.360 31.056 29.700 -0.007 0.000 0.984 205 E HN 0.870 nan 8.360 nan 0.000 0.425 206 G N 0.025 108.823 108.800 -0.004 0.000 2.632 206 G HA2 0.482 4.442 3.960 -0.000 0.000 0.292 206 G HA3 0.482 4.442 3.960 -0.000 0.000 0.292 206 G C -0.632 174.265 174.900 -0.004 0.000 1.465 206 G CA 0.140 45.239 45.100 -0.003 0.000 0.824 206 G HN 0.661 nan 8.290 nan 0.000 0.509 207 D N -1.337 119.062 120.400 -0.003 0.000 2.527 207 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 207 D C 0.225 176.524 176.300 -0.002 0.000 1.217 207 D CA 0.050 54.048 54.000 -0.004 0.000 0.819 207 D CB 0.878 41.675 40.800 -0.004 0.000 1.061 207 D HN 0.196 nan 8.370 nan 0.000 0.515 208 D N -0.024 120.376 120.400 -0.000 0.000 2.394 208 D HA 0.133 4.773 4.640 -0.000 0.000 0.226 208 D C 0.074 176.376 176.300 0.003 0.000 0.990 208 D CA 0.583 54.585 54.000 0.002 0.000 0.902 208 D CB 1.705 42.507 40.800 0.004 0.000 1.038 208 D HN 0.038 nan 8.370 nan 0.000 0.499 209 V N 0.778 120.693 119.914 0.003 0.000 2.808 209 V HA 0.278 4.398 4.120 -0.000 0.000 0.308 209 V C -0.378 175.717 176.094 0.002 0.000 1.099 209 V CA -0.723 61.580 62.300 0.004 0.000 0.920 209 V CB 2.347 34.176 31.823 0.011 0.000 1.014 209 V HN -0.156 nan 8.190 nan 0.000 0.425 210 T N 5.744 120.298 114.554 -0.001 0.000 2.767 210 T HA 0.545 4.895 4.350 -0.000 0.000 0.288 210 T C -0.436 174.267 174.700 0.005 0.000 0.963 210 T CA -0.101 61.997 62.100 -0.003 0.000 1.019 210 T CB 0.787 69.647 68.868 -0.013 0.000 0.923 210 T HN 0.473 nan 8.240 nan 0.000 0.468 211 L N 4.981 126.208 121.223 0.007 0.000 2.324 211 L HA 0.519 4.859 4.340 -0.000 0.000 0.274 211 L C -0.849 176.031 176.870 0.016 0.000 1.012 211 L CA -0.730 54.116 54.840 0.010 0.000 0.859 211 L CB 0.826 42.888 42.059 0.005 0.000 1.224 211 L HN 0.388 nan 8.230 nan 0.000 0.429 212 V N 4.422 124.355 119.914 0.031 0.000 2.432 212 V HA 0.482 4.602 4.120 -0.000 0.000 0.271 212 V C 0.366 176.500 176.094 0.067 0.000 1.046 212 V CA 0.218 62.553 62.300 0.059 0.000 0.945 212 V CB 1.369 33.241 31.823 0.081 0.000 0.992 212 V HN 0.860 nan 8.190 nan 0.000 0.471 213 T N 4.195 118.795 114.554 0.076 0.000 2.645 213 T HA 0.781 5.131 4.350 -0.000 0.000 0.300 213 T C -1.815 172.964 174.700 0.131 0.000 1.210 213 T CA -0.319 61.783 62.100 0.004 0.000 1.034 213 T CB 1.655 70.474 68.868 -0.082 0.000 1.537 213 T HN 0.740 nan 8.240 nan 0.000 0.492 214 Y N -2.159 118.128 120.300 -0.022 0.000 2.774 214 Y HA 0.597 5.146 4.550 -0.000 0.000 0.346 214 Y C 0.405 176.259 175.900 -0.078 0.000 1.222 214 Y CA -0.470 57.598 58.100 -0.053 0.000 1.088 214 Y CB 0.127 38.558 38.460 -0.048 0.000 1.354 214 Y HN 1.351 nan 8.280 nan 0.000 0.455 215 G N 0.875 109.746 108.800 0.119 0.000 2.582 215 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.288 215 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.288 215 G C 1.102 175.924 174.900 -0.129 0.000 1.247 215 G CA 1.445 46.546 45.100 0.003 0.000 0.972 215 G HN 1.983 nan 8.290 nan 0.000 0.557 216 A N -1.352 121.407 122.820 -0.102 0.000 1.978 216 A HA 0.178 4.498 4.320 -0.000 0.000 0.220 216 A C 2.660 180.164 177.584 -0.134 0.000 1.170 216 A CA 3.131 55.113 52.037 -0.091 0.000 0.636 216 A CB -0.491 18.493 19.000 -0.026 0.000 0.810 216 A HN 1.483 nan 8.150 nan 0.000 0.448 217 V N -0.354 119.468 119.914 -0.154 0.000 2.913 217 V HA -0.178 3.942 4.120 -0.000 0.000 0.260 217 V C 2.428 178.433 176.094 -0.150 0.000 1.098 217 V CA 1.451 63.666 62.300 -0.142 0.000 1.121 217 V CB -0.699 31.016 31.823 -0.179 0.000 0.714 217 V HN 0.378 nan 8.190 nan 0.000 0.487 218 V N 0.459 120.238 119.914 -0.226 0.000 2.282 218 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 218 V C 2.295 178.304 176.094 -0.142 0.000 1.057 218 V CA 2.571 64.750 62.300 -0.202 0.000 1.032 218 V CB -0.927 30.739 31.823 -0.260 0.000 0.645 218 V HN 0.681 nan 8.190 nan 0.000 0.447 219 H N -0.264 118.805 119.070 -0.001 0.000 2.421 219 H HA -0.116 4.440 4.556 -0.000 0.000 0.298 219 H C 2.366 177.690 175.328 -0.006 0.000 1.087 219 H CA 1.367 57.415 56.048 0.000 0.000 1.330 219 H CB -0.024 29.740 29.762 0.004 0.000 1.388 219 H HN 0.387 nan 8.280 nan 0.000 0.526 220 K N 0.522 120.969 120.400 0.077 0.000 2.062 220 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 220 K C 2.533 179.142 176.600 0.016 0.000 1.051 220 K CA 0.765 57.073 56.287 0.035 0.000 0.941 220 K CB -0.005 32.496 32.500 0.002 0.000 0.719 220 K HN 0.219 nan 8.250 nan 0.000 0.440 221 A N 1.583 124.402 122.820 -0.003 0.000 1.902 221 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 221 A C 2.115 179.707 177.584 0.013 0.000 1.181 221 A CA 1.273 53.307 52.037 -0.005 0.000 0.623 221 A CB -0.647 18.341 19.000 -0.020 0.000 0.818 221 A HN 0.153 nan 8.150 nan 0.000 0.443 222 L N -0.738 120.503 121.223 0.030 0.000 2.093 222 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 222 L C 2.588 179.478 176.870 0.033 0.000 1.085 222 L CA 1.501 56.364 54.840 0.039 0.000 0.755 222 L CB -0.579 41.521 42.059 0.068 0.000 0.904 222 L HN 0.488 nan 8.230 nan 0.000 0.435 223 E N 0.294 120.516 120.200 0.037 0.000 2.047 223 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 223 E C 2.354 178.965 176.600 0.017 0.000 0.987 223 E CA 1.150 57.565 56.400 0.026 0.000 0.799 223 E CB -0.210 29.506 29.700 0.026 0.000 0.752 223 E HN 0.488 nan 8.360 nan 0.000 0.449 224 A N 1.724 124.553 122.820 0.015 0.000 1.908 224 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 224 A C 2.441 180.031 177.584 0.011 0.000 1.181 224 A CA 1.795 53.839 52.037 0.011 0.000 0.627 224 A CB -0.742 18.262 19.000 0.007 0.000 0.818 224 A HN 0.297 nan 8.150 nan 0.000 0.445 225 A N -0.685 122.143 122.820 0.012 0.000 1.978 225 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 225 A C 1.892 179.482 177.584 0.010 0.000 1.170 225 A CA 1.811 53.854 52.037 0.011 0.000 0.636 225 A CB -0.352 18.655 19.000 0.012 0.000 0.810 225 A HN 0.452 nan 8.150 nan 0.000 0.448 226 E N -0.386 119.821 120.200 0.011 0.000 2.371 226 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 226 E C 1.306 177.911 176.600 0.008 0.000 1.012 226 E CA 0.412 56.818 56.400 0.009 0.000 0.860 226 E CB -0.049 29.656 29.700 0.009 0.000 0.811 226 E HN 0.654 nan 8.360 nan 0.000 0.502 227 R N 0.664 121.169 120.500 0.009 0.000 2.507 227 R HA 0.166 4.505 4.340 -0.000 0.000 0.298 227 R C 0.649 176.955 176.300 0.009 0.000 0.999 227 R CA -0.001 56.104 56.100 0.008 0.000 1.082 227 R CB 0.618 30.923 30.300 0.008 0.000 1.246 227 R HN -0.061 nan 8.270 nan 0.000 0.553 228 V N -4.472 115.448 119.914 0.010 0.000 3.074 228 V HA 0.632 4.752 4.120 -0.000 0.000 0.314 228 V C 0.983 177.083 176.094 0.009 0.000 1.117 228 V CA -0.640 61.667 62.300 0.011 0.000 1.014 228 V CB 1.755 33.586 31.823 0.014 0.000 1.057 228 V HN -0.031 nan 8.190 nan 0.000 0.438 229 K N 0.939 121.345 120.400 0.009 0.000 2.076 229 K HA 0.571 4.891 4.320 -0.000 0.000 0.204 229 K C 1.305 177.908 176.600 0.005 0.000 1.051 229 K CA 1.141 57.432 56.287 0.006 0.000 0.949 229 K CB -0.901 31.602 32.500 0.005 0.000 0.726 229 K HN 1.874 nan 8.250 nan 0.000 0.443 230 A N 0.831 123.655 122.820 0.007 0.000 2.507 230 A HA 0.387 4.707 4.320 -0.000 0.000 0.235 230 A C 0.625 178.213 177.584 0.006 0.000 1.070 230 A CA 0.539 52.580 52.037 0.007 0.000 0.768 230 A CB -0.008 18.997 19.000 0.009 0.000 1.011 230 A HN 0.631 nan 8.150 nan 0.000 0.502 231 S N 1.263 116.965 115.700 0.004 0.000 2.400 231 S HA 0.419 4.889 4.470 -0.000 0.000 0.295 231 S C -0.429 174.173 174.600 0.003 0.000 1.113 231 S CA -0.591 57.610 58.200 0.003 0.000 1.064 231 S CB -0.618 62.583 63.200 0.001 0.000 0.990 231 S HN 0.639 nan 8.310 nan 0.000 0.502 232 V N 5.764 125.680 119.914 0.004 0.000 2.370 232 V HA 0.390 4.510 4.120 -0.000 0.000 0.279 232 V C 0.306 176.402 176.094 0.003 0.000 1.029 232 V CA -0.765 61.538 62.300 0.005 0.000 0.870 232 V CB 1.285 33.113 31.823 0.008 0.000 0.984 232 V HN 0.882 nan 8.190 nan 0.000 0.451 233 E N 4.119 124.319 120.200 0.001 0.000 2.089 233 E HA 0.422 4.772 4.350 -0.000 0.000 0.284 233 E C -1.073 175.527 176.600 0.001 0.000 1.023 233 E CA -0.428 55.972 56.400 -0.001 0.000 0.819 233 E CB 1.360 31.057 29.700 -0.006 0.000 1.076 233 E HN 0.531 nan 8.360 nan 0.000 0.396 234 V N 5.639 125.555 119.914 0.003 0.000 2.406 234 V HA 0.191 4.311 4.120 -0.000 0.000 0.272 234 V C -0.188 175.911 176.094 0.008 0.000 1.043 234 V CA -0.676 61.628 62.300 0.006 0.000 0.915 234 V CB 1.344 33.171 31.823 0.007 0.000 0.988 234 V HN 0.487 nan 8.190 nan 0.000 0.466 235 V N 4.231 124.152 119.914 0.013 0.000 2.347 235 V HA 0.328 4.447 4.120 -0.000 0.000 0.280 235 V C -0.178 175.940 176.094 0.040 0.000 1.021 235 V CA -0.538 61.773 62.300 0.019 0.000 0.847 235 V CB 1.743 33.573 31.823 0.011 0.000 0.990 235 V HN 0.902 nan 8.190 nan 0.000 0.444 236 D N 4.440 124.865 120.400 0.042 0.000 2.396 236 D HA 0.292 4.932 4.640 -0.000 0.000 0.225 236 D C 1.033 177.376 176.300 0.072 0.000 1.121 236 D CA -0.216 53.822 54.000 0.063 0.000 0.853 236 D CB 1.277 42.105 40.800 0.046 0.000 1.043 236 D HN 0.391 nan 8.370 nan 0.000 0.500 237 L N 3.175 124.460 121.223 0.102 0.000 2.043 237 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 237 L C 1.890 178.762 176.870 0.003 0.000 1.075 237 L CA 1.142 56.008 54.840 0.044 0.000 0.752 237 L CB -0.423 41.641 42.059 0.008 0.000 0.891 237 L HN 0.613 nan 8.230 nan 0.000 0.432 238 Q N -2.316 117.489 119.800 0.008 0.000 2.171 238 Q HA -0.270 4.070 4.340 -0.000 0.000 0.177 238 Q C 0.434 176.397 176.000 -0.061 0.000 2.915 238 Q CA 2.147 57.948 55.803 -0.003 0.000 0.195 238 Q CB -1.426 27.336 28.738 0.040 0.000 0.201 238 Q HN 0.448 nan 8.270 nan 0.000 0.378 239 T N 1.523 116.041 114.554 -0.060 0.000 2.749 239 T HA 0.516 4.866 4.350 -0.000 0.000 0.287 239 T C 1.104 175.714 174.700 -0.149 0.000 0.970 239 T CA -0.294 61.758 62.100 -0.080 0.000 0.980 239 T CB 0.919 69.769 68.868 -0.029 0.000 0.924 239 T HN 0.210 nan 8.240 nan 0.000 0.456 240 L N 2.403 123.493 121.223 -0.223 0.000 2.307 240 L HA 0.295 4.635 4.340 -0.000 0.000 0.211 240 L C 0.822 177.584 176.870 -0.179 0.000 1.099 240 L CA 0.356 55.009 54.840 -0.310 0.000 0.816 240 L CB 0.005 41.791 42.059 -0.456 0.000 0.952 240 L HN 0.464 nan 8.230 nan 0.000 0.455 241 N N -0.056 118.573 118.700 -0.119 0.000 2.542 241 N HA 0.244 4.984 4.740 -0.000 0.000 0.288 241 N C -2.925 172.561 175.510 -0.040 0.000 1.115 241 N CA -1.488 51.523 53.050 -0.065 0.000 0.924 241 N CB 2.318 40.766 38.487 -0.064 0.000 1.526 241 N HN -0.260 nan 8.380 nan 0.000 0.515 242 P HA 0.165 nan 4.420 nan 0.000 0.281 242 P C -0.350 176.950 177.300 0.000 0.000 1.252 242 P CA -0.609 62.488 63.100 -0.004 0.000 0.778 242 P CB 1.103 32.807 31.700 0.008 0.000 0.895 243 L N 3.335 124.565 121.223 0.011 0.000 2.490 243 L HA 0.112 4.451 4.340 -0.000 0.000 0.274 243 L C 0.386 177.303 176.870 0.078 0.000 1.201 243 L CA 0.553 55.414 54.840 0.034 0.000 0.869 243 L CB -0.430 41.669 42.059 0.067 0.000 1.123 243 L HN 0.260 nan 8.230 nan 0.000 0.484 244 D N 3.865 124.303 120.400 0.064 0.000 2.517 244 D HA -0.042 4.597 4.640 -0.000 0.000 0.220 244 D C 0.804 177.160 176.300 0.094 0.000 1.158 244 D CA 0.056 54.097 54.000 0.068 0.000 0.992 244 D CB -0.267 40.552 40.800 0.032 0.000 1.058 244 D HN 0.563 nan 8.370 nan 0.000 0.516 245 F N 2.137 122.091 119.950 0.006 0.000 2.234 245 F HA -0.122 4.405 4.527 0.000 0.000 0.299 245 F C 1.545 177.352 175.800 0.012 0.000 1.087 245 F CA 1.027 59.033 58.000 0.010 0.000 1.340 245 F CB 0.290 39.295 39.000 0.009 0.000 1.031 245 F HN 0.217 nan 8.300 nan 0.000 0.500 246 D N -0.521 119.881 120.400 0.003 0.000 2.123 246 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 246 D C 2.295 178.509 176.300 -0.143 0.000 0.992 246 D CA 2.011 55.973 54.000 -0.064 0.000 0.833 246 D CB -0.762 40.044 40.800 0.011 0.000 0.954 246 D HN 0.236 nan 8.370 nan 0.000 0.455 247 T N 0.468 114.960 114.554 -0.103 0.000 2.777 247 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 247 T C 2.233 176.845 174.700 -0.148 0.000 1.040 247 T CA 0.645 62.690 62.100 -0.092 0.000 1.141 247 T CB -0.233 68.609 68.868 -0.044 0.000 0.868 247 T HN -0.030 nan 8.240 nan 0.000 0.444 248 V N 1.472 121.250 119.914 -0.227 0.000 2.343 248 V HA -0.097 4.023 4.120 -0.000 0.000 0.247 248 V C 2.377 178.250 176.094 -0.369 0.000 1.051 248 V CA 1.296 63.433 62.300 -0.272 0.000 1.036 248 V CB -0.625 31.017 31.823 -0.303 0.000 0.654 248 V HN 0.336 nan 8.190 nan 0.000 0.451 249 L N 0.454 121.322 121.223 -0.593 0.000 2.083 249 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 249 L C 2.425 179.171 176.870 -0.206 0.000 1.083 249 L CA 2.194 56.761 54.840 -0.455 0.000 0.752 249 L CB -0.741 41.030 42.059 -0.481 0.000 0.899 249 L HN 0.277 nan 8.230 nan 0.000 0.433 250 K N -1.335 118.965 120.400 -0.167 0.000 2.057 250 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 250 K C 2.329 178.883 176.600 -0.075 0.000 1.049 250 K CA 1.559 57.791 56.287 -0.091 0.000 0.931 250 K CB -0.268 32.191 32.500 -0.068 0.000 0.714 250 K HN 0.393 nan 8.250 nan 0.000 0.440 251 S N -0.113 115.536 115.700 -0.086 0.000 2.368 251 S HA -0.083 4.386 4.470 -0.000 0.000 0.224 251 S C 1.853 176.421 174.600 -0.053 0.000 1.029 251 S CA 1.222 59.386 58.200 -0.059 0.000 0.988 251 S CB -0.118 63.050 63.200 -0.054 0.000 0.838 251 S HN 0.227 nan 8.310 nan 0.000 0.462 252 V N 1.474 121.346 119.914 -0.072 0.000 2.515 252 V HA -0.071 4.048 4.120 -0.000 0.000 0.250 252 V C 2.520 178.593 176.094 -0.035 0.000 1.058 252 V CA 1.874 64.144 62.300 -0.050 0.000 1.064 252 V CB -0.803 30.985 31.823 -0.058 0.000 0.675 252 V HN 0.455 nan 8.190 nan 0.000 0.461 253 S N -0.606 115.069 115.700 -0.042 0.000 2.399 253 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 253 S C 2.013 176.604 174.600 -0.017 0.000 1.022 253 S CA 1.480 59.666 58.200 -0.023 0.000 0.983 253 S CB -0.188 62.997 63.200 -0.024 0.000 0.803 253 S HN 0.587 nan 8.310 nan 0.000 0.480 254 K N 0.899 121.286 120.400 -0.021 0.000 2.021 254 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 254 K C 2.403 178.997 176.600 -0.010 0.000 1.047 254 K CA 1.740 58.019 56.287 -0.014 0.000 0.943 254 K CB -0.426 32.064 32.500 -0.016 0.000 0.725 254 K HN 0.524 nan 8.250 nan 0.000 0.439 255 T N -3.146 111.400 114.554 -0.012 0.000 2.937 255 T HA 0.088 4.438 4.350 -0.000 0.000 0.260 255 T C 1.556 176.253 174.700 -0.004 0.000 1.051 255 T CA 1.201 63.296 62.100 -0.007 0.000 1.141 255 T CB -0.252 68.611 68.868 -0.008 0.000 0.879 255 T HN 0.437 nan 8.240 nan 0.000 0.459 256 G N 1.750 110.546 108.800 -0.006 0.000 2.184 256 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.264 256 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.264 256 G C 0.146 175.042 174.900 -0.006 0.000 0.975 256 G CA 0.247 45.346 45.100 -0.002 0.000 0.642 256 G HN 0.789 nan 8.290 nan 0.000 0.536 257 R N -0.964 119.531 120.500 -0.007 0.000 2.575 257 R HA 0.705 5.045 4.340 -0.000 0.000 0.293 257 R C -1.322 174.976 176.300 -0.004 0.000 0.983 257 R CA -0.907 55.187 56.100 -0.011 0.000 0.887 257 R CB 2.142 32.439 30.300 -0.005 0.000 1.184 257 R HN 0.243 nan 8.270 nan 0.000 0.445 258 L N 3.999 125.221 121.223 -0.002 0.000 2.381 258 L HA 0.613 4.953 4.340 -0.000 0.000 0.274 258 L C -1.476 175.406 176.870 0.021 0.000 0.988 258 L CA -0.417 54.429 54.840 0.010 0.000 0.824 258 L CB 1.735 43.803 42.059 0.016 0.000 1.263 258 L HN 0.619 nan 8.230 nan 0.000 0.410 259 I N 5.879 126.464 120.570 0.024 0.000 2.498 259 I HA 0.470 4.640 4.170 -0.000 0.000 0.290 259 I C -0.904 175.230 176.117 0.029 0.000 1.032 259 I CA -0.488 60.827 61.300 0.025 0.000 1.073 259 I CB 2.087 40.100 38.000 0.021 0.000 1.251 259 I HN 0.499 nan 8.210 nan 0.000 0.426 260 I N 5.545 126.137 120.570 0.036 0.000 2.389 260 I HA 0.649 4.819 4.170 -0.000 0.000 0.288 260 I C -0.218 175.917 176.117 0.030 0.000 0.999 260 I CA -0.274 61.066 61.300 0.068 0.000 1.129 260 I CB 1.858 39.932 38.000 0.124 0.000 1.288 260 I HN 0.597 nan 8.210 nan 0.000 0.444 261 A N 5.354 128.171 122.820 -0.004 0.000 2.359 261 A HA 0.876 5.196 4.320 -0.000 0.000 0.303 261 A C -1.156 176.318 177.584 -0.185 0.000 1.066 261 A CA -0.453 51.517 52.037 -0.113 0.000 0.730 261 A CB 0.667 19.602 19.000 -0.109 0.000 1.211 261 A HN 0.908 nan 8.150 nan 0.000 0.439 262 H N -0.711 118.189 119.070 -0.283 0.000 3.012 262 H HA 0.618 5.174 4.556 -0.000 0.000 0.367 262 H C -0.384 174.799 175.328 -0.241 0.000 1.211 262 H CA -0.331 55.440 56.048 -0.462 0.000 1.139 262 H CB 1.130 30.513 29.762 -0.631 0.000 1.838 262 H HN 0.386 nan 8.280 nan 0.000 0.550 263 D N 0.329 120.664 120.400 -0.109 0.000 2.348 263 D HA 0.009 4.648 4.640 -0.000 0.000 0.211 263 D C 0.388 176.699 176.300 0.018 0.000 0.998 263 D CA 0.389 54.349 54.000 -0.067 0.000 0.873 263 D CB -0.091 40.674 40.800 -0.059 0.000 0.925 263 D HN 0.562 nan 8.370 nan 0.000 0.524 264 S N -0.159 115.632 115.700 0.153 0.000 2.596 264 S HA 0.296 4.766 4.470 -0.000 0.000 0.260 264 S C -2.440 172.262 174.600 0.170 0.000 1.336 264 S CA -1.293 57.009 58.200 0.170 0.000 0.993 264 S CB 0.203 63.523 63.200 0.201 0.000 0.923 264 S HN -0.121 nan 8.310 nan 0.000 0.567 265 P HA 0.022 nan 4.420 nan 0.000 0.259 265 P C 0.479 177.865 177.300 0.144 0.000 1.163 265 P CA 0.128 63.277 63.100 0.082 0.000 0.760 265 P CB 0.367 32.103 31.700 0.061 0.000 0.762 266 K N 2.674 123.109 120.400 0.058 0.000 2.031 266 K HA -0.042 4.277 4.320 -0.000 0.000 0.205 266 K C 0.151 176.816 176.600 0.109 0.000 1.049 266 K CA 1.085 57.410 56.287 0.064 0.000 0.939 266 K CB -0.356 32.115 32.500 -0.049 0.000 0.717 266 K HN 0.313 nan 8.250 nan 0.000 0.438 267 T N 1.027 115.619 114.554 0.062 0.000 2.793 267 T HA 0.218 4.568 4.350 -0.000 0.000 0.289 267 T C 0.691 175.434 174.700 0.071 0.000 0.956 267 T CA 0.668 62.800 62.100 0.054 0.000 1.177 267 T CB 0.665 69.549 68.868 0.027 0.000 0.897 267 T HN 0.632 nan 8.240 nan 0.000 0.533 268 G N 2.990 111.834 108.800 0.073 0.000 2.189 268 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.267 268 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.267 268 G C 0.609 175.613 174.900 0.173 0.000 0.975 268 G CA -0.011 45.137 45.100 0.080 0.000 0.644 268 G HN 1.122 nan 8.290 nan 0.000 0.537 269 G N -0.992 107.918 108.800 0.183 0.000 2.611 269 G HA2 0.468 4.428 3.960 -0.000 0.000 0.273 269 G HA3 0.468 4.428 3.960 -0.000 0.000 0.273 269 G C 1.298 176.296 174.900 0.164 0.000 1.305 269 G CA 0.007 45.217 45.100 0.182 0.000 1.010 269 G HN 0.665 nan 8.290 nan 0.000 0.509 270 L N 0.035 121.218 121.223 -0.067 0.000 2.083 270 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 270 L C 2.871 179.777 176.870 0.060 0.000 1.083 270 L CA 1.852 56.670 54.840 -0.038 0.000 0.752 270 L CB -0.658 41.285 42.059 -0.193 0.000 0.899 270 L HN 0.694 nan 8.230 nan 0.000 0.433 271 G N -0.827 108.008 108.800 0.057 0.000 2.475 271 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 271 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 271 G C 1.627 176.644 174.900 0.195 0.000 1.125 271 G CA 0.844 46.111 45.100 0.279 0.000 0.755 271 G HN 0.578 nan 8.290 nan 0.000 0.565 272 A N 0.352 123.276 122.820 0.174 0.000 1.898 272 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 272 A C 2.259 179.889 177.584 0.075 0.000 1.181 272 A CA 1.860 53.961 52.037 0.105 0.000 0.620 272 A CB -0.306 18.742 19.000 0.081 0.000 0.819 272 A HN 0.267 nan 8.150 nan 0.000 0.442 273 E N -0.054 120.199 120.200 0.089 0.000 2.051 273 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 273 E C 2.261 178.902 176.600 0.068 0.000 0.991 273 E CA 1.326 57.757 56.400 0.053 0.000 0.799 273 E CB -0.531 29.226 29.700 0.096 0.000 0.748 273 E HN 0.352 nan 8.360 nan 0.000 0.449 274 V N 1.301 121.283 119.914 0.115 0.000 2.287 274 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 274 V C 2.876 179.057 176.094 0.146 0.000 1.053 274 V CA 2.836 65.229 62.300 0.155 0.000 1.027 274 V CB -1.055 30.870 31.823 0.170 0.000 0.646 274 V HN 0.324 nan 8.190 nan 0.000 0.447 275 R N 0.060 120.628 120.500 0.113 0.000 2.091 275 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 275 R C 2.319 178.658 176.300 0.066 0.000 1.136 275 R CA 2.235 58.388 56.100 0.088 0.000 0.959 275 R CB -1.553 28.789 30.300 0.069 0.000 0.856 275 R HN 0.650 nan 8.270 nan 0.000 0.437 276 A N 0.774 123.620 122.820 0.043 0.000 1.902 276 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 276 A C 2.516 180.097 177.584 -0.004 0.000 1.181 276 A CA 1.420 53.464 52.037 0.011 0.000 0.623 276 A CB -0.310 18.683 19.000 -0.012 0.000 0.818 276 A HN 0.463 nan 8.150 nan 0.000 0.443 277 L N -0.658 120.554 121.223 -0.017 0.000 2.046 277 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 277 L C 2.502 179.382 176.870 0.017 0.000 1.077 277 L CA 0.998 55.770 54.840 -0.113 0.000 0.747 277 L CB -0.454 41.447 42.059 -0.264 0.000 0.896 277 L HN 0.249 nan 8.230 nan 0.000 0.432 278 V N -0.124 119.892 119.914 0.171 0.000 2.427 278 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 278 V C 2.658 178.820 176.094 0.113 0.000 1.051 278 V CA 1.626 64.061 62.300 0.224 0.000 1.048 278 V CB -0.643 31.296 31.823 0.193 0.000 0.666 278 V HN 0.467 nan 8.190 nan 0.000 0.456 279 A N -0.725 122.135 122.820 0.066 0.000 2.070 279 A HA -0.231 4.088 4.320 -0.000 0.000 0.220 279 A C 2.237 179.837 177.584 0.026 0.000 1.159 279 A CA 1.982 54.042 52.037 0.037 0.000 0.656 279 A CB -0.264 18.750 19.000 0.023 0.000 0.800 279 A HN 0.658 nan 8.150 nan 0.000 0.453 280 E N -0.619 119.591 120.200 0.017 0.000 2.132 280 E HA 0.020 4.369 4.350 -0.000 0.000 0.193 280 E C 1.737 178.346 176.600 0.014 0.000 0.951 280 E CA 0.446 56.846 56.400 0.001 0.000 0.843 280 E CB 0.067 29.750 29.700 -0.028 0.000 0.807 280 E HN 0.509 nan 8.360 nan 0.000 0.467 281 K N -0.508 119.908 120.400 0.027 0.000 2.361 281 K HA 0.163 4.483 4.320 -0.000 0.000 0.196 281 K C 0.748 177.422 176.600 0.123 0.000 1.039 281 K CA 0.682 57.007 56.287 0.063 0.000 1.001 281 K CB 0.859 33.383 32.500 0.040 0.000 0.795 281 K HN 0.025 nan 8.250 nan 0.000 0.495 282 A N 0.633 123.531 122.820 0.131 0.000 2.568 282 A HA 0.193 4.513 4.320 -0.000 0.000 0.287 282 A C 1.018 178.642 177.584 0.068 0.000 0.967 282 A CA -0.363 51.741 52.037 0.111 0.000 1.004 282 A CB -0.125 18.962 19.000 0.145 0.000 1.233 282 A HN 0.179 nan 8.150 nan 0.000 0.513 283 L N 0.296 121.551 121.223 0.053 0.000 2.191 283 L HA -0.156 4.183 4.340 -0.000 0.000 0.212 283 L C 2.137 179.023 176.870 0.028 0.000 1.103 283 L CA 2.118 56.979 54.840 0.035 0.000 0.769 283 L CB -0.096 41.979 42.059 0.027 0.000 0.908 283 L HN 0.643 nan 8.230 nan 0.000 0.438 284 D N -0.547 119.871 120.400 0.030 0.000 2.310 284 D HA -0.241 4.399 4.640 -0.000 0.000 0.212 284 D C 1.749 178.062 176.300 0.022 0.000 0.965 284 D CA 1.021 55.036 54.000 0.025 0.000 0.879 284 D CB -0.277 40.538 40.800 0.025 0.000 0.921 284 D HN 0.427 nan 8.370 nan 0.000 0.510 285 R N -0.771 119.743 120.500 0.023 0.000 2.312 285 R HA 0.196 4.536 4.340 -0.000 0.000 0.205 285 R C -0.032 176.275 176.300 0.011 0.000 0.904 285 R CA -0.485 55.624 56.100 0.015 0.000 1.052 285 R CB 0.335 30.642 30.300 0.012 0.000 1.014 285 R HN 0.069 nan 8.270 nan 0.000 0.503 286 L N 1.152 122.381 121.223 0.011 0.000 2.326 286 L HA 0.119 4.458 4.340 -0.000 0.000 0.278 286 L C 1.392 178.265 176.870 0.005 0.000 1.092 286 L CA 0.642 55.483 54.840 0.001 0.000 0.810 286 L CB 1.576 43.630 42.059 -0.008 0.000 1.153 286 L HN 0.091 nan 8.230 nan 0.000 0.439 287 T N -1.227 113.330 114.554 0.005 0.000 3.044 287 T HA 0.663 5.013 4.350 -0.000 0.000 0.260 287 T C 0.341 175.057 174.700 0.028 0.000 1.019 287 T CA 0.304 62.429 62.100 0.041 0.000 0.921 287 T CB 0.384 69.285 68.868 0.056 0.000 1.053 287 T HN 0.556 nan 8.240 nan 0.000 0.533 288 A N 1.467 124.224 122.820 -0.106 0.000 2.527 288 A HA 0.837 5.157 4.320 -0.000 0.000 0.293 288 A C -3.095 174.276 177.584 -0.354 0.000 1.117 288 A CA -2.005 49.801 52.037 -0.384 0.000 0.723 288 A CB 0.756 19.609 19.000 -0.246 0.000 1.313 288 A HN 0.131 nan 8.150 nan 0.000 0.411 289 P HA 0.275 nan 4.420 nan 0.000 0.268 289 P C -0.655 176.604 177.300 -0.069 0.000 1.205 289 P CA -0.092 62.889 63.100 -0.198 0.000 0.771 289 P CB 0.634 32.275 31.700 -0.098 0.000 0.858 290 V N 5.144 125.040 119.914 -0.030 0.000 2.427 290 V HA 0.094 4.214 4.120 -0.000 0.000 0.268 290 V C 0.469 176.571 176.094 0.014 0.000 1.046 290 V CA 0.010 62.311 62.300 0.002 0.000 0.970 290 V CB -0.029 31.804 31.823 0.017 0.000 1.001 290 V HN 0.349 nan 8.190 nan 0.000 0.476 291 I N 6.203 126.787 120.570 0.024 0.000 2.359 291 I HA 0.498 4.668 4.170 -0.000 0.000 0.294 291 I C 0.399 176.520 176.117 0.006 0.000 0.987 291 I CA -0.406 60.901 61.300 0.013 0.000 1.225 291 I CB 1.380 39.395 38.000 0.026 0.000 1.366 291 I HN 0.522 nan 8.210 nan 0.000 0.466 292 R N 6.280 126.773 120.500 -0.011 0.000 2.387 292 R HA 0.689 5.028 4.340 -0.000 0.000 0.314 292 R C -1.102 175.154 176.300 -0.075 0.000 0.958 292 R CA -0.755 55.332 56.100 -0.021 0.000 0.846 292 R CB 1.991 32.292 30.300 0.001 0.000 1.147 292 R HN 0.485 nan 8.270 nan 0.000 0.447 293 L N 3.006 124.160 121.223 -0.116 0.000 2.342 293 L HA 0.671 5.011 4.340 -0.000 0.000 0.276 293 L C -0.353 176.356 176.870 -0.268 0.000 0.997 293 L CA -0.430 54.322 54.840 -0.147 0.000 0.838 293 L CB 1.642 43.637 42.059 -0.108 0.000 1.224 293 L HN 0.750 nan 8.230 nan 0.000 0.416 294 A N 2.258 124.903 122.820 -0.292 0.000 2.525 294 A HA 0.906 5.226 4.320 -0.000 0.000 0.291 294 A C -0.194 177.253 177.584 -0.229 0.000 1.268 294 A CA -0.221 51.553 52.037 -0.438 0.000 0.712 294 A CB 0.944 19.453 19.000 -0.819 0.000 1.320 294 A HN 0.591 nan 8.150 nan 0.000 0.456 295 G N -0.433 108.259 108.800 -0.180 0.000 2.572 295 G HA2 0.526 4.486 3.960 -0.000 0.000 0.261 295 G HA3 0.526 4.486 3.960 -0.000 0.000 0.261 295 G C -2.730 172.141 174.900 -0.049 0.000 1.197 295 G CA -1.100 43.951 45.100 -0.081 0.000 0.870 295 G HN 0.462 nan 8.290 nan 0.000 0.548 296 P HA 0.136 nan 4.420 nan 0.000 0.269 296 P C 0.043 177.338 177.300 -0.008 0.000 1.209 296 P CA -0.316 62.771 63.100 -0.022 0.000 0.776 296 P CB 0.810 32.499 31.700 -0.018 0.000 0.876 297 D N 0.503 120.901 120.400 -0.004 0.000 2.371 297 D HA 0.078 4.718 4.640 -0.000 0.000 0.221 297 D C 0.958 177.260 176.300 0.004 0.000 0.986 297 D CA 1.143 55.146 54.000 0.005 0.000 0.899 297 D CB -0.060 40.743 40.800 0.005 0.000 0.902 297 D HN 0.309 nan 8.370 nan 0.000 0.530 312 T N -2.240 112.287 114.554 -0.044 0.000 2.912 312 T HA 0.442 4.792 4.350 -0.000 0.000 0.280 312 T C 1.156 175.843 174.700 -0.023 0.000 0.989 312 T CA -0.436 61.647 62.100 -0.029 0.000 0.995 312 T CB 1.039 69.894 68.868 -0.022 0.000 1.077 312 T HN 0.038 nan 8.240 nan 0.000 0.531 313 V N 1.504 121.411 119.914 -0.012 0.000 2.332 313 V HA -0.084 4.036 4.120 -0.000 0.000 0.248 313 V C 3.409 179.500 176.094 -0.005 0.000 1.055 313 V CA 2.651 64.948 62.300 -0.005 0.000 1.038 313 V CB -1.758 30.066 31.823 0.002 0.000 0.651 313 V HN 1.084 nan 8.190 nan 0.000 0.450 314 E N 0.188 120.385 120.200 -0.006 0.000 2.110 314 E HA -0.283 4.067 4.350 -0.000 0.000 0.193 314 E C 2.176 178.772 176.600 -0.006 0.000 0.988 314 E CA 1.586 57.984 56.400 -0.003 0.000 0.804 314 E CB -0.571 29.126 29.700 -0.004 0.000 0.745 314 E HN 0.588 nan 8.360 nan 0.000 0.458 315 R N -0.490 120.002 120.500 -0.015 0.000 2.115 315 R HA 0.116 4.455 4.340 -0.000 0.000 0.230 315 R C 2.323 178.613 176.300 -0.016 0.000 1.111 315 R CA 1.203 57.291 56.100 -0.021 0.000 0.976 315 R CB -0.389 29.890 30.300 -0.035 0.000 0.870 315 R HN 0.524 nan 8.270 nan 0.000 0.445 316 I N -0.280 120.281 120.570 -0.015 0.000 2.286 316 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 316 I C 1.914 178.036 176.117 0.009 0.000 1.104 316 I CA 1.066 62.361 61.300 -0.008 0.000 1.397 316 I CB -0.150 37.842 38.000 -0.013 0.000 1.072 316 I HN 0.154 nan 8.210 nan 0.000 0.417 317 I N 0.743 121.319 120.570 0.009 0.000 2.179 317 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 317 I C 2.494 178.630 176.117 0.032 0.000 1.088 317 I CA 1.533 62.844 61.300 0.019 0.000 1.357 317 I CB -0.343 37.666 38.000 0.014 0.000 1.051 317 I HN 0.138 nan 8.210 nan 0.000 0.409 318 K N 0.688 121.105 120.400 0.028 0.000 2.103 318 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 318 K C 2.213 178.860 176.600 0.079 0.000 1.048 318 K CA 1.475 57.789 56.287 0.044 0.000 0.930 318 K CB -0.215 32.297 32.500 0.020 0.000 0.716 318 K HN 0.336 nan 8.250 nan 0.000 0.444 319 A N 1.245 124.100 122.820 0.059 0.000 1.898 319 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 319 A C 2.065 179.728 177.584 0.133 0.000 1.181 319 A CA 1.125 53.218 52.037 0.094 0.000 0.620 319 A CB -0.454 18.570 19.000 0.039 0.000 0.819 319 A HN 0.156 nan 8.150 nan 0.000 0.442 320 I N -0.211 120.408 120.570 0.080 0.000 2.179 320 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 320 I C 2.483 178.646 176.117 0.076 0.000 1.088 320 I CA 1.655 62.994 61.300 0.065 0.000 1.357 320 I CB -0.482 37.542 38.000 0.039 0.000 1.051 320 I HN 0.418 nan 8.210 nan 0.000 0.409 321 E N -0.017 120.233 120.200 0.082 0.000 2.085 321 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 321 E C 2.091 178.758 176.600 0.112 0.000 0.994 321 E CA 1.635 58.082 56.400 0.079 0.000 0.801 321 E CB -0.318 29.426 29.700 0.074 0.000 0.743 321 E HN 0.523 nan 8.360 nan 0.000 0.453 322 Y N 1.729 122.055 120.300 0.044 0.000 2.114 322 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 322 Y C 2.312 178.287 175.900 0.124 0.000 1.143 322 Y CA 1.689 59.833 58.100 0.074 0.000 1.135 322 Y CB -0.360 38.133 38.460 0.056 0.000 0.980 322 Y HN -0.047 nan 8.280 nan 0.000 0.499 323 V N -2.430 117.482 119.914 -0.004 0.000 2.626 323 V HA -0.215 3.905 4.120 -0.000 0.000 0.252 323 V C 2.056 178.134 176.094 -0.026 0.000 1.067 323 V CA 1.621 63.868 62.300 -0.087 0.000 1.081 323 V CB -0.822 31.006 31.823 0.009 0.000 0.686 323 V HN 0.365 nan 8.190 nan 0.000 0.468 324 M N 0.999 120.596 119.600 -0.006 0.000 2.549 324 M HA -0.026 4.454 4.480 -0.000 0.000 0.260 324 M C 2.574 178.862 176.300 -0.019 0.000 1.076 324 M CA 1.840 57.140 55.300 0.000 0.000 1.090 324 M CB -1.471 31.133 32.600 0.007 0.000 1.418 324 M HN 0.689 nan 8.290 nan 0.000 0.486 325 R N -0.726 119.740 120.500 -0.057 0.000 2.189 325 R HA -0.043 4.297 4.340 -0.000 0.000 0.218 325 R C 0.625 176.825 176.300 -0.167 0.000 1.074 325 R CA 1.011 57.037 56.100 -0.123 0.000 0.991 325 R CB -1.093 29.088 30.300 -0.199 0.000 0.883 325 R HN 0.354 nan 8.270 nan 0.000 0.457 326 Y N 0.000 120.190 120.300 -0.184 0.000 2.660 326 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 326 Y CA 0.000 58.021 58.100 -0.131 0.000 1.940 326 Y CB 0.000 38.373 38.460 -0.145 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758