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 2d40_1_C DATA FIRST_RESID 33 DATA SEQUENCE PKTPNANCAP AYWNYQEIRX XXXXXXXXXX XXXXXXXXLV LENPALRGQS DATA SEQUENCE SITATLYAGL QLIXPGEVAP SHRHNQSALR FIVEGKGAFT AVDGERTPXN DATA SEQUENCE EGDFILTPQW RWHDHGNPGD EPVIWLDGLD LPLVNILGCG FAEDYPEXXQ DATA SEQUENCE PVTRKEGDYL PRYAANXLPL RHQTGNSSPI FNYRYDRSRE VLHDLTRLGD DATA SEQUENCE ADEWDGYKXR YVNPVTGGYP XPSXGAFLQL LPKGFASRVA RTTDSTIYHV DATA SEQUENCE VEGSGQVIIG NETFSFSAKD IFVVPTWHGV SFQTTQDSVL FSFSDRPVQE DATA SEQUENCE ALGLFREARY 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.267 177.300 -0.055 0.000 1.155 33 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 33 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 34 K N -0.072 120.298 120.400 -0.049 0.000 2.057 34 K HA 0.102 4.430 4.320 0.013 0.000 0.206 34 K C 1.017 177.547 176.600 -0.117 0.000 1.050 34 K CA 1.880 58.129 56.287 -0.062 0.000 0.935 34 K CB -0.377 32.101 32.500 -0.037 0.000 0.715 34 K HN 0.794 nan 8.250 nan 0.000 0.439 35 T N -0.679 113.805 114.554 -0.117 0.000 2.906 35 T HA 0.398 4.756 4.350 0.013 0.000 0.295 35 T C -3.061 171.552 174.700 -0.145 0.000 1.061 35 T CA -2.418 59.549 62.100 -0.222 0.000 1.000 35 T CB 2.231 70.997 68.868 -0.171 0.000 1.103 35 T HN -0.271 nan 8.240 nan 0.000 0.486 36 P HA 0.185 nan 4.420 nan 0.000 0.261 36 P C 0.492 177.813 177.300 0.034 0.000 1.183 36 P CA 0.158 63.219 63.100 -0.065 0.000 0.761 36 P CB 0.230 31.913 31.700 -0.029 0.000 0.785 37 N N 3.166 121.881 118.700 0.026 0.000 2.043 37 N HA -0.090 4.658 4.740 0.013 0.000 0.193 37 N C 0.229 175.793 175.510 0.091 0.000 1.037 37 N CA 0.830 53.914 53.050 0.056 0.000 0.851 37 N CB -0.306 38.202 38.487 0.036 0.000 1.027 37 N HN 0.567 nan 8.380 nan 0.000 0.422 38 A N 0.829 123.688 122.820 0.066 0.000 1.523 38 A HA -0.236 4.092 4.320 0.013 0.000 0.304 38 A C -0.434 177.193 177.584 0.071 0.000 1.248 38 A CA 0.703 52.779 52.037 0.065 0.000 1.350 38 A CB -0.920 18.126 19.000 0.078 0.000 0.916 38 A HN 0.634 nan 8.150 nan 0.000 0.186 39 N N 0.093 118.823 118.700 0.050 0.000 2.310 39 N HA 0.735 5.483 4.740 0.013 0.000 0.292 39 N C -0.895 174.638 175.510 0.040 0.000 1.049 39 N CA 0.517 53.598 53.050 0.052 0.000 0.849 39 N CB 2.079 40.603 38.487 0.061 0.000 1.532 39 N HN 1.777 nan 8.380 nan 0.000 0.479 40 C N 1.035 120.356 119.300 0.035 0.000 3.249 40 C HA 0.892 5.360 4.460 0.013 0.000 0.358 40 C C -1.086 173.927 174.990 0.038 0.000 1.187 40 C CA -1.084 57.959 59.018 0.043 0.000 1.170 40 C CB 0.222 27.984 27.740 0.037 0.000 1.478 40 C HN 0.789 nan 8.230 nan 0.000 0.508 41 A N 1.653 124.510 122.820 0.063 0.000 2.330 41 A HA 1.017 5.345 4.320 0.013 0.000 0.329 41 A C -2.861 174.779 177.584 0.094 0.000 1.135 41 A CA -1.524 50.566 52.037 0.089 0.000 0.817 41 A CB 0.344 19.401 19.000 0.094 0.000 1.269 41 A HN 0.791 nan 8.150 nan 0.000 0.469 42 P HA 0.356 nan 4.420 nan 0.000 0.264 42 P C -0.487 176.887 177.300 0.124 0.000 1.183 42 P CA 0.620 63.831 63.100 0.186 0.000 0.763 42 P CB 0.735 32.624 31.700 0.315 0.000 0.807 43 A N 2.934 125.748 122.820 -0.010 0.000 2.606 43 A HA 0.740 5.067 4.320 0.013 0.000 0.293 43 A C -2.074 175.338 177.584 -0.287 0.000 1.082 43 A CA -0.492 51.407 52.037 -0.229 0.000 0.685 43 A CB 1.383 20.196 19.000 -0.312 0.000 1.284 43 A HN 0.491 nan 8.150 nan 0.000 0.408 44 Y N 0.156 120.097 120.300 -0.598 0.000 2.482 44 Y HA 0.533 5.091 4.550 0.013 0.000 0.334 44 Y C -0.771 174.987 175.900 -0.237 0.000 1.091 44 Y CA -0.561 57.340 58.100 -0.331 0.000 1.027 44 Y CB 1.227 39.290 38.460 -0.661 0.000 1.306 44 Y HN 0.747 nan 8.280 nan 0.000 0.446 45 W N 2.256 123.121 121.300 -0.724 0.000 3.412 45 W HA 0.180 4.848 4.660 0.013 0.000 0.236 45 W C -0.278 175.918 176.519 -0.539 0.000 1.030 45 W CA 1.160 58.237 57.345 -0.446 0.000 1.850 45 W CB 0.277 29.623 29.460 -0.190 0.000 0.979 45 W HN 0.761 nan 8.180 nan 0.000 0.716 46 N N -0.616 117.825 118.700 -0.431 0.000 4.189 46 N HA -0.266 4.482 4.740 0.013 0.000 0.314 46 N C -1.230 174.359 175.510 0.133 0.000 2.217 46 N CA 0.055 53.048 53.050 -0.095 0.000 2.805 46 N CB -1.412 37.142 38.487 0.111 0.000 0.341 46 N HN 0.089 nan 8.380 nan 0.000 0.596 47 Y N 3.528 123.878 120.300 0.083 0.000 2.570 47 Y HA 0.192 4.751 4.550 0.014 0.000 0.336 47 Y C 1.547 177.504 175.900 0.094 0.000 1.284 47 Y CA 1.268 59.424 58.100 0.093 0.000 1.761 47 Y CB -0.012 38.516 38.460 0.114 0.000 1.724 47 Y HN 0.639 nan 8.280 nan 0.000 0.455 48 Q N 0.419 120.209 119.800 -0.016 0.000 2.286 48 Q HA 0.050 4.398 4.340 0.013 0.000 0.243 48 Q C 0.169 176.140 176.000 -0.049 0.000 0.752 48 Q CA -0.064 55.738 55.803 -0.002 0.000 0.950 48 Q CB -0.170 28.607 28.738 0.064 0.000 1.253 48 Q HN 0.362 nan 8.270 nan 0.000 0.492 49 E N 3.065 123.235 120.200 -0.050 0.000 2.778 49 E HA 0.133 4.491 4.350 0.013 0.000 0.318 49 E C 0.303 176.792 176.600 -0.186 0.000 1.309 49 E CA -0.010 56.346 56.400 -0.072 0.000 1.419 49 E CB -1.004 28.704 29.700 0.014 0.000 1.150 49 E HN 0.401 nan 8.360 nan 0.000 0.492 50 I N -0.201 120.246 120.570 -0.206 0.000 2.452 50 I HA 0.442 4.620 4.170 0.013 0.000 0.287 50 I C 0.562 176.616 176.117 -0.104 0.000 1.079 50 I CA -0.914 60.274 61.300 -0.186 0.000 1.387 50 I CB -0.451 37.450 38.000 -0.165 0.000 1.404 50 I HN 0.486 nan 8.210 nan 0.000 0.522 72 V N 2.146 122.032 119.914 -0.048 0.000 2.614 72 V HA 0.311 4.439 4.120 0.013 0.000 0.281 72 V C -0.340 175.687 176.094 -0.111 0.000 1.031 72 V CA -0.533 61.727 62.300 -0.066 0.000 0.899 72 V CB 1.868 33.639 31.823 -0.087 0.000 1.037 72 V HN 0.186 nan 8.190 nan 0.000 0.456 73 L N 1.543 122.704 121.223 -0.105 0.000 2.365 73 L HA 0.969 5.317 4.340 0.013 0.000 0.267 73 L C -0.218 176.470 176.870 -0.303 0.000 1.033 73 L CA -0.684 54.002 54.840 -0.257 0.000 0.802 73 L CB 1.102 42.980 42.059 -0.302 0.000 1.267 73 L HN 0.311 nan 8.230 nan 0.000 0.457 74 E N 0.587 120.489 120.200 -0.497 0.000 2.166 74 E HA 0.471 4.829 4.350 0.013 0.000 0.275 74 E C -1.306 175.184 176.600 -0.183 0.000 0.941 74 E CA -0.240 55.838 56.400 -0.537 0.000 0.784 74 E CB 1.551 30.422 29.700 -1.382 0.000 1.115 74 E HN 0.644 nan 8.360 nan 0.000 0.399 75 N N 2.944 121.788 118.700 0.240 0.000 2.258 75 N HA 0.326 5.074 4.740 0.013 0.000 0.299 75 N C -2.089 173.682 175.510 0.436 0.000 1.047 75 N CA -1.796 51.400 53.050 0.244 0.000 0.814 75 N CB 1.689 40.274 38.487 0.164 0.000 1.413 75 N HN 0.265 nan 8.380 nan 0.000 0.478 76 P HA 0.153 nan 4.420 nan 0.000 0.207 76 P C -0.151 177.183 177.300 0.057 0.000 1.208 76 P CA 0.972 64.166 63.100 0.157 0.000 0.908 76 P CB 0.347 32.135 31.700 0.146 0.000 0.744 77 A N -1.669 121.194 122.820 0.071 0.000 2.538 77 A HA 0.400 4.728 4.320 0.013 0.000 0.276 77 A C 0.527 178.148 177.584 0.062 0.000 0.908 77 A CA -0.168 51.903 52.037 0.057 0.000 1.042 77 A CB -0.637 18.397 19.000 0.056 0.000 1.218 77 A HN 0.074 nan 8.150 nan 0.000 0.517 78 L N 0.770 122.037 121.223 0.073 0.000 3.154 78 L HA 0.281 4.629 4.340 0.013 0.000 0.266 78 L C 0.483 177.395 176.870 0.069 0.000 1.300 78 L CA -0.624 54.257 54.840 0.068 0.000 1.028 78 L CB 0.055 42.157 42.059 0.072 0.000 1.412 78 L HN 0.278 nan 8.230 nan 0.000 0.564 79 R N 1.038 121.577 120.500 0.065 0.000 2.474 79 R HA -0.118 4.229 4.340 0.013 0.000 0.275 79 R C 1.343 177.677 176.300 0.058 0.000 0.945 79 R CA 1.425 57.563 56.100 0.063 0.000 1.115 79 R CB 0.128 30.459 30.300 0.052 0.000 0.874 79 R HN 0.628 nan 8.270 nan 0.000 0.421 80 G N 2.627 111.464 108.800 0.061 0.000 2.220 80 G HA2 -0.362 3.606 3.960 0.013 0.000 0.269 80 G HA3 -0.362 3.606 3.960 0.013 0.000 0.269 80 G C 0.715 175.650 174.900 0.058 0.000 0.977 80 G CA 0.773 45.906 45.100 0.055 0.000 0.634 80 G HN 0.687 nan 8.290 nan 0.000 0.539 81 Q N 0.231 120.070 119.800 0.065 0.000 2.360 81 Q HA 0.287 4.635 4.340 0.013 0.000 0.202 81 Q C 1.748 177.804 176.000 0.092 0.000 0.915 81 Q CA 0.726 56.571 55.803 0.069 0.000 0.943 81 Q CB 0.204 28.982 28.738 0.066 0.000 1.064 81 Q HN 1.441 nan 8.270 nan 0.000 0.511 82 S N -0.369 115.390 115.700 0.099 0.000 3.491 82 S HA -0.174 4.304 4.470 0.013 0.000 0.371 82 S C -0.248 174.439 174.600 0.145 0.000 0.980 82 S CA 0.438 58.715 58.200 0.128 0.000 1.204 82 S CB -2.150 61.168 63.200 0.198 0.000 0.915 82 S HN 0.246 nan 8.310 nan 0.000 0.482 83 S N -0.051 115.700 115.700 0.084 0.000 2.532 83 S HA 0.630 5.108 4.470 0.013 0.000 0.299 83 S C 0.829 175.457 174.600 0.047 0.000 1.105 83 S CA -0.311 57.939 58.200 0.084 0.000 1.018 83 S CB 1.794 65.052 63.200 0.097 0.000 1.021 83 S HN 0.868 nan 8.310 nan 0.000 0.483 84 I N 2.273 122.852 120.570 0.016 0.000 2.716 84 I HA 0.142 4.320 4.170 0.013 0.000 0.259 84 I C 0.930 177.086 176.117 0.066 0.000 1.172 84 I CA 1.845 63.156 61.300 0.019 0.000 1.478 84 I CB -0.295 37.663 38.000 -0.071 0.000 1.104 84 I HN 0.906 nan 8.210 nan 0.000 0.439 85 T N -2.266 112.323 114.554 0.058 0.000 2.647 85 T HA 0.627 4.985 4.350 0.013 0.000 0.295 85 T C 0.873 175.610 174.700 0.060 0.000 1.126 85 T CA 0.188 62.319 62.100 0.051 0.000 1.040 85 T CB 1.082 69.966 68.868 0.025 0.000 1.472 85 T HN 0.231 nan 8.240 nan 0.000 0.500 86 A N -0.055 122.796 122.820 0.052 0.000 2.169 86 A HA 0.215 4.543 4.320 0.013 0.000 0.212 86 A C 1.908 179.527 177.584 0.058 0.000 1.153 86 A CA 1.747 53.816 52.037 0.054 0.000 0.756 86 A CB -0.785 18.241 19.000 0.044 0.000 0.813 86 A HN 0.987 nan 8.150 nan 0.000 0.471 87 T N -4.456 110.136 114.554 0.063 0.000 2.975 87 T HA 0.494 4.852 4.350 0.013 0.000 0.257 87 T C -0.014 174.746 174.700 0.099 0.000 1.003 87 T CA -0.144 61.998 62.100 0.070 0.000 0.932 87 T CB 0.030 68.934 68.868 0.060 0.000 1.087 87 T HN -0.009 nan 8.240 nan 0.000 0.512 88 L N 1.510 122.805 121.223 0.121 0.000 2.381 88 L HA 0.618 4.966 4.340 0.013 0.000 0.268 88 L C -0.866 176.141 176.870 0.228 0.000 0.997 88 L CA -1.825 53.129 54.840 0.189 0.000 0.818 88 L CB 1.867 44.059 42.059 0.222 0.000 1.310 88 L HN 0.313 nan 8.230 nan 0.000 0.416 89 Y N 2.252 122.615 120.300 0.106 0.000 2.419 89 Y HA 0.807 5.365 4.550 0.013 0.000 0.328 89 Y C -0.545 175.438 175.900 0.138 0.000 1.162 89 Y CA -0.912 57.240 58.100 0.087 0.000 1.174 89 Y CB 1.703 40.194 38.460 0.052 0.000 1.228 89 Y HN 0.678 nan 8.280 nan 0.000 0.473 90 A N 2.884 125.467 122.820 -0.395 0.000 2.459 90 A HA 0.804 5.132 4.320 0.013 0.000 0.296 90 A C -0.797 176.378 177.584 -0.681 0.000 1.039 90 A CA 0.062 51.952 52.037 -0.245 0.000 0.698 90 A CB 1.064 20.036 19.000 -0.048 0.000 1.261 90 A HN 1.381 nan 8.150 nan 0.000 0.405 91 G N -0.234 108.382 108.800 -0.307 0.000 2.706 91 G HA2 0.609 4.577 3.960 0.013 0.000 0.307 91 G HA3 0.609 4.577 3.960 0.013 0.000 0.307 91 G C -2.321 172.512 174.900 -0.110 0.000 1.307 91 G CA -0.552 44.386 45.100 -0.270 0.000 0.790 91 G HN 0.822 nan 8.290 nan 0.000 0.503 92 L N 0.625 121.772 121.223 -0.127 0.000 2.349 92 L HA 0.602 4.950 4.340 0.013 0.000 0.278 92 L C -0.113 176.617 176.870 -0.234 0.000 0.996 92 L CA -0.527 54.225 54.840 -0.146 0.000 0.825 92 L CB 1.772 43.767 42.059 -0.107 0.000 1.243 92 L HN 0.648 nan 8.230 nan 0.000 0.412 93 Q N 2.612 122.129 119.800 -0.471 0.000 2.337 93 Q HA 0.670 5.018 4.340 0.013 0.000 0.266 93 Q C -1.628 173.896 176.000 -0.794 0.000 1.023 93 Q CA -0.839 54.568 55.803 -0.659 0.000 0.829 93 Q CB 2.450 30.591 28.738 -0.995 0.000 1.306 93 Q HN 0.550 nan 8.270 nan 0.000 0.449 94 L N 3.936 124.842 121.223 -0.528 0.000 2.346 94 L HA 0.682 5.030 4.340 0.013 0.000 0.276 94 L C -1.237 175.426 176.870 -0.344 0.000 1.006 94 L CA -0.362 54.249 54.840 -0.381 0.000 0.817 94 L CB 1.799 43.737 42.059 -0.201 0.000 1.272 94 L HN 0.600 nan 8.230 nan 0.000 0.421 98 G N 0.038 108.853 108.800 0.026 0.000 3.655 98 G HA2 -0.085 3.883 3.960 0.013 0.000 0.219 98 G HA3 -0.085 3.883 3.960 0.013 0.000 0.219 98 G C -0.052 174.868 174.900 0.034 0.000 0.933 98 G CA -0.555 44.563 45.100 0.030 0.000 0.856 98 G HN 0.377 nan 8.290 nan 0.000 0.523 99 E N 0.384 120.606 120.200 0.036 0.000 2.415 99 E HA 0.413 4.771 4.350 0.013 0.000 0.262 99 E C -0.574 176.058 176.600 0.055 0.000 1.038 99 E CA 0.279 56.708 56.400 0.047 0.000 0.921 99 E CB 1.925 31.662 29.700 0.062 0.000 0.950 99 E HN 0.055 nan 8.360 nan 0.000 0.438 100 V N 2.164 122.100 119.914 0.037 0.000 2.482 100 V HA 0.389 4.517 4.120 0.013 0.000 0.295 100 V C -0.196 175.868 176.094 -0.050 0.000 1.026 100 V CA -0.775 61.530 62.300 0.009 0.000 0.856 100 V CB 1.479 33.311 31.823 0.015 0.000 1.001 100 V HN 0.768 nan 8.190 nan 0.000 0.424 101 A N 7.923 130.625 122.820 -0.197 0.000 2.354 101 A HA 0.872 5.200 4.320 0.013 0.000 0.269 101 A C -2.109 175.347 177.584 -0.214 0.000 1.109 101 A CA -1.210 50.653 52.037 -0.291 0.000 0.800 101 A CB 0.353 18.931 19.000 -0.703 0.000 1.045 101 A HN 0.619 nan 8.150 nan 0.000 0.489 102 P HA 0.334 nan 4.420 nan 0.000 0.277 102 P C -0.387 176.831 177.300 -0.137 0.000 1.271 102 P CA -0.317 62.729 63.100 -0.089 0.000 0.795 102 P CB 1.033 32.718 31.700 -0.025 0.000 1.101 103 S N -0.271 115.343 115.700 -0.144 0.000 2.472 103 S HA 0.651 5.129 4.470 0.013 0.000 0.303 103 S C -0.329 174.228 174.600 -0.071 0.000 1.099 103 S CA -0.566 57.488 58.200 -0.245 0.000 1.077 103 S CB 0.715 63.728 63.200 -0.311 0.000 1.031 103 S HN 0.776 nan 8.310 nan 0.000 0.487 104 H N 0.569 119.559 119.070 -0.133 0.000 2.966 104 H HA 0.709 5.273 4.556 0.013 0.000 0.330 104 H C -1.167 173.988 175.328 -0.288 0.000 1.292 104 H CA -1.259 54.792 56.048 0.005 0.000 1.127 104 H CB 1.424 31.111 29.762 -0.125 0.000 1.863 104 H HN 0.923 nan 8.280 nan 0.000 0.543 105 R N 0.416 120.845 120.500 -0.118 0.000 2.725 105 R HA 0.581 4.929 4.340 0.013 0.000 0.277 105 R C -1.760 174.402 176.300 -0.230 0.000 0.987 105 R CA -0.896 54.915 56.100 -0.481 0.000 0.901 105 R CB 2.024 31.593 30.300 -1.219 0.000 1.207 105 R HN 0.853 nan 8.270 nan 0.000 0.463 106 H N -0.715 118.553 119.070 0.330 0.000 3.037 106 H HA 0.377 4.940 4.556 0.013 0.000 0.355 106 H C -0.374 175.230 175.328 0.460 0.000 1.263 106 H CA -1.322 55.007 56.048 0.468 0.000 1.129 106 H CB 0.561 30.495 29.762 0.287 0.000 1.861 106 H HN 0.507 nan 8.280 nan 0.000 0.546 107 N N 0.165 119.186 118.700 0.536 0.000 2.223 107 N HA -0.105 4.643 4.740 0.013 0.000 0.185 107 N C -0.278 175.347 175.510 0.192 0.000 1.016 107 N CA 0.765 53.978 53.050 0.271 0.000 0.863 107 N CB -0.031 38.538 38.487 0.137 0.000 0.983 107 N HN 0.584 nan 8.380 nan 0.000 0.429 108 Q N 1.017 120.910 119.800 0.156 0.000 2.247 108 Q HA 0.116 4.464 4.340 0.013 0.000 0.288 108 Q C -0.015 176.042 176.000 0.095 0.000 1.079 108 Q CA 0.300 56.127 55.803 0.040 0.000 0.932 108 Q CB 0.404 29.063 28.738 -0.132 0.000 1.133 108 Q HN -0.010 nan 8.270 nan 0.000 0.377 109 S N 1.145 116.877 115.700 0.054 0.000 2.593 109 S HA 0.679 5.156 4.470 0.013 0.000 0.269 109 S C -0.273 174.327 174.600 -0.001 0.000 1.334 109 S CA -0.276 57.945 58.200 0.034 0.000 1.015 109 S CB 0.850 64.064 63.200 0.024 0.000 0.912 109 S HN 0.708 nan 8.310 nan 0.000 0.541 110 A N 1.122 123.921 122.820 -0.035 0.000 2.572 110 A HA 0.725 5.053 4.320 0.013 0.000 0.295 110 A C -1.362 176.168 177.584 -0.090 0.000 1.072 110 A CA -0.892 51.115 52.037 -0.050 0.000 0.691 110 A CB 0.886 19.871 19.000 -0.025 0.000 1.291 110 A HN 0.748 nan 8.150 nan 0.000 0.404 111 L N -1.260 119.914 121.223 -0.083 0.000 2.354 111 L HA 1.027 5.375 4.340 0.013 0.000 0.264 111 L C -0.421 176.405 176.870 -0.073 0.000 1.008 111 L CA -0.791 54.000 54.840 -0.082 0.000 0.819 111 L CB 1.825 43.927 42.059 0.072 0.000 1.339 111 L HN 0.623 nan 8.230 nan 0.000 0.420 112 R N 1.637 122.045 120.500 -0.152 0.000 2.514 112 R HA 0.615 4.963 4.340 0.013 0.000 0.296 112 R C -1.883 174.270 176.300 -0.245 0.000 1.012 112 R CA -0.260 55.694 56.100 -0.244 0.000 0.897 112 R CB 2.153 32.013 30.300 -0.734 0.000 1.184 112 R HN 0.641 nan 8.270 nan 0.000 0.440 113 F N 3.652 123.445 119.950 -0.262 0.000 2.477 113 F HA 0.475 5.010 4.527 0.012 0.000 0.335 113 F C -0.401 175.273 175.800 -0.210 0.000 1.130 113 F CA -0.929 56.850 58.000 -0.368 0.000 0.948 113 F CB 1.140 39.722 39.000 -0.695 0.000 1.154 113 F HN 0.220 nan 8.300 nan 0.000 0.439 114 I N 6.579 126.834 120.570 -0.524 0.000 2.496 114 I HA 0.106 4.284 4.170 0.013 0.000 0.285 114 I C 0.745 176.782 176.117 -0.133 0.000 1.080 114 I CA -0.278 60.884 61.300 -0.231 0.000 1.404 114 I CB 0.517 38.352 38.000 -0.275 0.000 1.403 114 I HN 0.713 nan 8.210 nan 0.000 0.539 115 V N 3.420 123.354 119.914 0.034 0.000 2.795 115 V HA 0.133 4.261 4.120 0.013 0.000 0.243 115 V C 0.691 176.788 176.094 0.004 0.000 1.069 115 V CA 1.142 63.473 62.300 0.051 0.000 1.089 115 V CB -0.275 31.579 31.823 0.051 0.000 0.756 115 V HN 1.065 nan 8.190 nan 0.000 0.471 116 E N -1.756 118.466 120.200 0.036 0.000 2.432 116 E HA 0.516 4.874 4.350 0.013 0.000 0.279 116 E C -0.214 176.417 176.600 0.051 0.000 1.099 116 E CA -0.378 56.047 56.400 0.041 0.000 0.859 116 E CB 1.136 30.882 29.700 0.077 0.000 1.402 116 E HN 0.559 nan 8.360 nan 0.000 0.451 117 G N 0.656 109.483 108.800 0.045 0.000 2.757 117 G HA2 -0.087 3.881 3.960 0.013 0.000 0.686 117 G HA3 -0.087 3.881 3.960 0.013 0.000 0.686 117 G C -1.081 173.837 174.900 0.030 0.000 1.452 117 G CA -0.029 45.096 45.100 0.041 0.000 0.922 117 G HN 0.540 nan 8.290 nan 0.000 0.588 118 K N 0.028 120.445 120.400 0.029 0.000 2.395 118 K HA 0.843 5.171 4.320 0.013 0.000 0.245 118 K C 1.053 177.672 176.600 0.032 0.000 1.017 118 K CA -0.139 56.163 56.287 0.024 0.000 0.852 118 K CB 1.994 34.506 32.500 0.020 0.000 1.311 118 K HN 2.064 nan 8.250 nan 0.000 0.452 119 G N -0.649 108.173 108.800 0.037 0.000 2.238 119 G HA2 -0.164 3.804 3.960 0.013 0.000 0.217 119 G HA3 -0.164 3.804 3.960 0.013 0.000 0.217 119 G C -0.030 174.917 174.900 0.078 0.000 0.996 119 G CA -0.060 45.072 45.100 0.053 0.000 0.632 119 G HN 0.783 nan 8.290 nan 0.000 0.503 120 A N -0.146 122.706 122.820 0.053 0.000 2.269 120 A HA 1.025 5.353 4.320 0.013 0.000 0.327 120 A C -0.310 177.309 177.584 0.058 0.000 1.112 120 A CA -0.018 52.026 52.037 0.012 0.000 0.865 120 A CB 0.891 19.877 19.000 -0.025 0.000 1.227 120 A HN 1.670 nan 8.150 nan 0.000 0.498 121 F N -1.938 118.027 119.950 0.025 0.000 2.650 121 F HA 0.868 5.402 4.527 0.013 0.000 0.320 121 F C -0.469 175.341 175.800 0.016 0.000 1.091 121 F CA -0.751 57.252 58.000 0.004 0.000 0.962 121 F CB 1.340 40.353 39.000 0.022 0.000 1.363 121 F HN 0.425 nan 8.300 nan 0.000 0.482 122 T N 1.051 115.781 114.554 0.294 0.000 2.900 122 T HA 0.807 5.164 4.350 0.013 0.000 0.295 122 T C -1.084 173.824 174.700 0.346 0.000 1.044 122 T CA -0.515 61.705 62.100 0.199 0.000 0.995 122 T CB 1.666 70.502 68.868 -0.054 0.000 1.072 122 T HN 0.990 nan 8.240 nan 0.000 0.473 123 A N 1.801 124.759 122.820 0.229 0.000 2.355 123 A HA 0.889 5.217 4.320 0.013 0.000 0.324 123 A C -1.114 176.396 177.584 -0.124 0.000 1.117 123 A CA -0.630 51.446 52.037 0.065 0.000 0.785 123 A CB 1.299 20.332 19.000 0.056 0.000 1.254 123 A HN 0.649 nan 8.150 nan 0.000 0.453 124 V N 1.732 121.425 119.914 -0.367 0.000 2.525 124 V HA 0.348 4.476 4.120 0.013 0.000 0.299 124 V C -0.105 175.760 176.094 -0.381 0.000 1.034 124 V CA 0.034 62.047 62.300 -0.479 0.000 0.863 124 V CB 1.308 32.527 31.823 -1.006 0.000 0.999 124 V HN 1.143 nan 8.190 nan 0.000 0.423 125 D N 3.944 124.231 120.400 -0.187 0.000 2.702 125 D HA -0.167 4.481 4.640 0.013 0.000 0.233 125 D C 1.216 177.455 176.300 -0.103 0.000 1.164 125 D CA 2.479 56.425 54.000 -0.090 0.000 0.638 125 D CB -0.907 39.833 40.800 -0.099 0.000 1.041 125 D HN 1.400 nan 8.370 nan 0.000 0.422 126 G N -0.643 108.077 108.800 -0.134 0.000 2.397 126 G HA2 -0.304 3.664 3.960 0.013 0.000 0.211 126 G HA3 -0.304 3.664 3.960 0.013 0.000 0.211 126 G C 0.150 174.996 174.900 -0.090 0.000 1.077 126 G CA 0.172 45.202 45.100 -0.116 0.000 0.649 126 G HN 0.629 nan 8.290 nan 0.000 0.511 127 E N 1.704 121.860 120.200 -0.074 0.000 2.266 127 E HA 0.561 4.919 4.350 0.013 0.000 0.277 127 E C 0.440 177.094 176.600 0.091 0.000 1.018 127 E CA -0.809 55.615 56.400 0.041 0.000 0.840 127 E CB 0.536 30.343 29.700 0.179 0.000 1.082 127 E HN 0.637 nan 8.360 nan 0.000 0.395 128 R N 1.576 122.142 120.500 0.110 0.000 2.803 128 R HA 0.531 4.879 4.340 0.013 0.000 0.276 128 R C -1.007 175.400 176.300 0.179 0.000 0.978 128 R CA -0.829 55.355 56.100 0.140 0.000 0.939 128 R CB 1.944 32.178 30.300 -0.109 0.000 1.179 128 R HN 0.425 nan 8.270 nan 0.000 0.472 129 T N 1.604 116.300 114.554 0.236 0.000 2.893 129 T HA 0.503 4.861 4.350 0.013 0.000 0.293 129 T C -2.541 172.231 174.700 0.119 0.000 1.027 129 T CA -2.031 60.144 62.100 0.125 0.000 0.988 129 T CB 1.802 70.679 68.868 0.016 0.000 1.043 129 T HN 0.468 nan 8.240 nan 0.000 0.461 133 E N 0.213 120.330 120.200 -0.138 0.000 2.966 133 E HA 0.060 4.418 4.350 0.013 0.000 0.254 133 E C 0.956 177.306 176.600 -0.417 0.000 0.923 133 E CA 1.742 58.012 56.400 -0.217 0.000 0.960 133 E CB -0.135 29.490 29.700 -0.124 0.000 0.901 133 E HN 0.781 nan 8.360 nan 0.000 0.525 134 G N 3.843 112.218 108.800 -0.709 0.000 2.175 134 G HA2 -0.227 3.741 3.960 0.013 0.000 0.244 134 G HA3 -0.227 3.741 3.960 0.013 0.000 0.244 134 G C -0.394 173.925 174.900 -0.968 0.000 0.982 134 G CA 0.096 44.522 45.100 -1.125 0.000 0.641 134 G HN 0.648 nan 8.290 nan 0.000 0.527 135 D N -0.027 119.918 120.400 -0.759 0.000 2.350 135 D HA 0.506 5.154 4.640 0.013 0.000 0.249 135 D C -0.099 175.808 176.300 -0.655 0.000 1.119 135 D CA -0.029 53.695 54.000 -0.459 0.000 0.886 135 D CB 0.744 41.363 40.800 -0.301 0.000 1.195 135 D HN 0.181 nan 8.370 nan 0.000 0.437 136 F N 3.784 123.478 119.950 -0.426 0.000 2.332 136 F HA 0.459 4.993 4.527 0.012 0.000 0.368 136 F C -1.108 174.553 175.800 -0.233 0.000 1.110 136 F CA -0.834 56.958 58.000 -0.345 0.000 1.087 136 F CB 0.258 39.053 39.000 -0.341 0.000 1.235 136 F HN 0.062 nan 8.300 nan 0.000 0.470 137 I N 5.768 126.015 120.570 -0.538 0.000 2.525 137 I HA 0.561 4.739 4.170 0.013 0.000 0.301 137 I C -0.380 175.412 176.117 -0.542 0.000 0.992 137 I CA -0.784 60.208 61.300 -0.513 0.000 1.162 137 I CB 1.446 39.212 38.000 -0.390 0.000 1.332 137 I HN 0.488 nan 8.210 nan 0.000 0.458 138 L N 3.015 123.991 121.223 -0.413 0.000 2.319 138 L HA 0.722 5.070 4.340 0.013 0.000 0.267 138 L C 0.376 177.108 176.870 -0.231 0.000 1.011 138 L CA -0.366 54.287 54.840 -0.312 0.000 0.818 138 L CB 1.983 43.888 42.059 -0.256 0.000 1.316 138 L HN 0.797 nan 8.230 nan 0.000 0.432 139 T N -1.275 113.128 114.554 -0.252 0.000 3.060 139 T HA 0.574 4.932 4.350 0.013 0.000 0.367 139 T C -2.645 171.908 174.700 -0.246 0.000 1.229 139 T CA -1.877 60.023 62.100 -0.333 0.000 1.104 139 T CB 0.665 69.142 68.868 -0.651 0.000 1.083 139 T HN 0.190 nan 8.240 nan 0.000 0.524 140 P HA 0.079 nan 4.420 nan 0.000 0.268 140 P C 0.197 177.473 177.300 -0.040 0.000 1.208 140 P CA -0.329 62.719 63.100 -0.088 0.000 0.777 140 P CB 0.428 32.078 31.700 -0.084 0.000 0.875 141 Q N 3.143 122.968 119.800 0.041 0.000 2.286 141 Q HA -0.114 4.234 4.340 0.013 0.000 0.290 141 Q C -0.018 176.106 176.000 0.207 0.000 1.049 141 Q CA -0.350 55.539 55.803 0.145 0.000 0.923 141 Q CB -0.014 28.808 28.738 0.139 0.000 1.183 141 Q HN 0.569 nan 8.270 nan 0.000 0.383 142 W N 2.137 123.381 121.300 -0.094 0.000 4.706 142 W HA -0.258 4.409 4.660 0.012 0.000 0.366 142 W C -1.101 175.229 176.519 -0.315 0.000 1.382 142 W CA 0.425 57.647 57.345 -0.205 0.000 0.832 142 W CB -0.397 28.964 29.460 -0.166 0.000 2.504 142 W HN 0.791 nan 8.180 nan 0.000 1.403 143 R N -0.117 120.219 120.500 -0.274 0.000 2.575 143 R HA 0.203 4.551 4.340 0.013 0.000 0.293 143 R C -0.365 175.714 176.300 -0.369 0.000 0.983 143 R CA -0.807 55.049 56.100 -0.406 0.000 0.887 143 R CB 0.600 30.776 30.300 -0.205 0.000 1.184 143 R HN -0.016 nan 8.270 nan 0.000 0.445 144 W N 4.642 125.826 121.300 -0.193 0.000 2.391 144 W HA -0.061 4.607 4.660 0.013 0.000 0.339 144 W C 1.060 177.460 176.519 -0.198 0.000 1.252 144 W CA 0.496 57.694 57.345 -0.246 0.000 1.304 144 W CB 0.209 29.499 29.460 -0.284 0.000 1.179 144 W HN 0.500 nan 8.180 nan 0.000 0.567 145 H N 0.669 119.632 119.070 -0.180 0.000 2.980 145 H HA 0.621 5.185 4.556 0.013 0.000 0.367 145 H C -0.858 174.300 175.328 -0.283 0.000 1.206 145 H CA -1.115 54.792 56.048 -0.235 0.000 1.126 145 H CB 2.099 31.717 29.762 -0.240 0.000 1.838 145 H HN 0.492 nan 8.280 nan 0.000 0.552 146 D N 0.104 120.442 120.400 -0.103 0.000 2.738 146 D HA 0.220 4.868 4.640 0.013 0.000 0.308 146 D C -0.851 175.428 176.300 -0.036 0.000 1.311 146 D CA -0.487 53.395 54.000 -0.196 0.000 0.799 146 D CB 1.744 42.412 40.800 -0.219 0.000 1.332 146 D HN 0.831 nan 8.370 nan 0.000 0.441 147 H N -2.585 116.450 119.070 -0.058 0.000 2.947 147 H HA 0.862 5.426 4.556 0.013 0.000 0.290 147 H C -0.580 174.432 175.328 -0.528 0.000 1.430 147 H CA -0.742 55.150 56.048 -0.260 0.000 1.189 147 H CB 1.530 31.191 29.762 -0.169 0.000 1.875 147 H HN 0.756 nan 8.280 nan 0.000 0.568 148 G N -0.991 107.225 108.800 -0.973 0.000 2.649 148 G HA2 0.394 4.362 3.960 0.013 0.000 0.290 148 G HA3 0.394 4.362 3.960 0.013 0.000 0.290 148 G C -1.674 172.988 174.900 -0.396 0.000 1.426 148 G CA -1.042 43.699 45.100 -0.599 0.000 0.794 148 G HN 0.758 nan 8.290 nan 0.000 0.483 149 N N 0.131 118.773 118.700 -0.096 0.000 2.707 149 N HA 0.433 5.181 4.740 0.013 0.000 0.249 149 N C -2.265 173.273 175.510 0.047 0.000 1.299 149 N CA -1.590 51.452 53.050 -0.013 0.000 0.769 149 N CB 2.305 40.792 38.487 0.001 0.000 1.236 149 N HN 0.088 nan 8.380 nan 0.000 0.524 150 P HA 0.209 nan 4.420 nan 0.000 0.249 150 P C 0.589 177.929 177.300 0.067 0.000 1.229 150 P CA 0.188 63.345 63.100 0.095 0.000 0.788 150 P CB 0.243 32.025 31.700 0.136 0.000 1.072 151 G N 0.242 109.077 108.800 0.059 0.000 2.557 151 G HA2 0.394 4.362 3.960 0.013 0.000 0.302 151 G HA3 0.394 4.362 3.960 0.013 0.000 0.302 151 G C -0.567 174.354 174.900 0.034 0.000 1.311 151 G CA -0.482 44.645 45.100 0.045 0.000 1.030 151 G HN 0.082 nan 8.290 nan 0.000 0.509 152 D N -2.006 118.412 120.400 0.029 0.000 2.507 152 D HA 0.501 5.149 4.640 0.013 0.000 0.280 152 D C -0.323 175.992 176.300 0.025 0.000 1.219 152 D CA -0.611 53.404 54.000 0.024 0.000 1.085 152 D CB 0.315 41.128 40.800 0.022 0.000 1.134 152 D HN 0.427 nan 8.370 nan 0.000 0.583 153 E N -1.593 118.621 120.200 0.023 0.000 7.473 153 E HA -0.085 4.273 4.350 0.013 0.000 0.374 153 E C -2.614 174.000 176.600 0.023 0.000 0.644 153 E CA -0.130 56.285 56.400 0.025 0.000 1.131 153 E CB -0.785 28.932 29.700 0.029 0.000 0.938 153 E HN 0.354 nan 8.360 nan 0.000 0.266 154 P HA 0.248 nan 4.420 nan 0.000 0.274 154 P C -0.760 176.554 177.300 0.023 0.000 1.231 154 P CA -0.442 62.664 63.100 0.009 0.000 0.790 154 P CB 0.789 32.489 31.700 0.000 0.000 0.951 155 V N 3.148 123.072 119.914 0.017 0.000 2.482 155 V HA 0.313 4.441 4.120 0.013 0.000 0.295 155 V C -0.008 176.110 176.094 0.039 0.000 1.026 155 V CA -0.422 61.917 62.300 0.065 0.000 0.856 155 V CB 1.676 33.561 31.823 0.103 0.000 1.001 155 V HN 0.301 nan 8.190 nan 0.000 0.424 156 I N 3.949 124.560 120.570 0.068 0.000 2.441 156 I HA 0.721 4.899 4.170 0.013 0.000 0.295 156 I C -0.361 175.869 176.117 0.188 0.000 0.994 156 I CA -0.844 60.455 61.300 -0.002 0.000 1.144 156 I CB 1.233 39.273 38.000 0.066 0.000 1.314 156 I HN 0.987 nan 8.210 nan 0.000 0.445 157 W N 4.979 126.253 121.300 -0.042 0.000 3.029 157 W HA 0.786 5.455 4.660 0.015 0.000 0.339 157 W C -1.799 174.696 176.519 -0.040 0.000 1.198 157 W CA -1.189 56.120 57.345 -0.060 0.000 1.148 157 W CB 0.817 30.217 29.460 -0.099 0.000 1.451 157 W HN 0.531 nan 8.180 nan 0.000 0.564 158 L N 3.620 125.029 121.223 0.311 0.000 2.319 158 L HA 0.355 4.703 4.340 0.013 0.000 0.280 158 L C -0.679 176.401 176.870 0.350 0.000 1.099 158 L CA 0.350 55.298 54.840 0.181 0.000 0.828 158 L CB 0.459 42.524 42.059 0.010 0.000 1.150 158 L HN 0.577 nan 8.230 nan 0.000 0.442 159 D N 3.498 124.068 120.400 0.283 0.000 2.177 159 D HA 0.631 5.279 4.640 0.013 0.000 0.247 159 D C -0.045 176.398 176.300 0.239 0.000 1.063 159 D CA 0.024 54.218 54.000 0.324 0.000 0.867 159 D CB 2.140 43.170 40.800 0.384 0.000 1.168 159 D HN 0.775 nan 8.370 nan 0.000 0.445 160 G N 1.452 110.303 108.800 0.085 0.000 2.687 160 G HA2 0.652 4.620 3.960 0.013 0.000 0.301 160 G HA3 0.652 4.620 3.960 0.013 0.000 0.301 160 G C -1.088 173.812 174.900 -0.001 0.000 1.416 160 G CA -0.493 44.573 45.100 -0.056 0.000 1.005 160 G HN 0.368 nan 8.290 nan 0.000 0.509 161 L N 1.020 122.327 121.223 0.140 0.000 2.518 161 L HA 0.441 4.789 4.340 0.013 0.000 0.257 161 L C -0.621 176.304 176.870 0.092 0.000 0.980 161 L CA -1.269 53.602 54.840 0.052 0.000 0.837 161 L CB 2.577 44.601 42.059 -0.058 0.000 1.410 161 L HN 0.561 nan 8.230 nan 0.000 0.410 162 D N 0.793 121.219 120.400 0.043 0.000 2.434 162 D HA 0.100 4.747 4.640 0.013 0.000 0.232 162 D C 1.299 177.621 176.300 0.036 0.000 1.166 162 D CA -0.219 53.816 54.000 0.059 0.000 0.830 162 D CB 0.248 41.075 40.800 0.046 0.000 0.960 162 D HN 0.523 nan 8.370 nan 0.000 0.497 163 L N -0.023 121.207 121.223 0.013 0.000 1.991 163 L HA -0.196 4.152 4.340 0.013 0.000 0.221 163 L C -0.336 176.545 176.870 0.018 0.000 1.079 163 L CA 2.075 56.903 54.840 -0.020 0.000 0.778 163 L CB -1.513 40.504 42.059 -0.070 0.000 0.893 163 L HN 0.146 nan 8.230 nan 0.000 0.437 164 P HA -0.212 nan 4.420 nan 0.000 0.215 164 P C 1.677 179.000 177.300 0.038 0.000 1.157 164 P CA 1.233 64.367 63.100 0.058 0.000 0.868 164 P CB 0.003 31.751 31.700 0.080 0.000 0.788 165 L N 0.282 121.530 121.223 0.042 0.000 1.994 165 L HA -0.138 4.210 4.340 0.013 0.000 0.208 165 L C 2.201 179.082 176.870 0.018 0.000 1.071 165 L CA 1.865 56.723 54.840 0.031 0.000 0.745 165 L CB -1.394 40.687 42.059 0.036 0.000 0.892 165 L HN -0.091 nan 8.230 nan 0.000 0.431 166 V N -2.337 117.584 119.914 0.013 0.000 2.515 166 V HA -0.223 3.905 4.120 0.013 0.000 0.250 166 V C 2.033 178.122 176.094 -0.009 0.000 1.058 166 V CA 2.209 64.511 62.300 0.004 0.000 1.064 166 V CB -1.498 30.327 31.823 0.004 0.000 0.675 166 V HN 0.624 nan 8.190 nan 0.000 0.461 167 N N 1.584 120.278 118.700 -0.010 0.000 2.244 167 N HA -0.119 4.629 4.740 0.013 0.000 0.183 167 N C 2.012 177.515 175.510 -0.012 0.000 1.016 167 N CA 1.981 55.020 53.050 -0.019 0.000 0.866 167 N CB -0.406 38.071 38.487 -0.016 0.000 0.980 167 N HN 0.687 nan 8.380 nan 0.000 0.430 168 I N -1.786 118.785 120.570 0.001 0.000 2.439 168 I HA 0.028 4.206 4.170 0.013 0.000 0.251 168 I C 1.963 178.079 176.117 -0.001 0.000 1.139 168 I CA 0.950 62.251 61.300 0.003 0.000 1.438 168 I CB -1.490 36.517 38.000 0.011 0.000 1.085 168 I HN 0.197 nan 8.210 nan 0.000 0.427 169 L N 1.155 122.378 121.223 -0.001 0.000 2.209 169 L HA 0.358 4.706 4.340 0.013 0.000 0.207 169 L C 1.978 178.845 176.870 -0.006 0.000 1.094 169 L CA 1.184 56.025 54.840 0.000 0.000 0.790 169 L CB -0.518 41.544 42.059 0.005 0.000 0.932 169 L HN 0.667 nan 8.230 nan 0.000 0.447 170 G N -1.156 107.634 108.800 -0.018 0.000 2.309 170 G HA2 -0.185 3.783 3.960 0.013 0.000 0.183 170 G HA3 -0.185 3.783 3.960 0.013 0.000 0.183 170 G C 0.008 174.879 174.900 -0.048 0.000 1.063 170 G CA -0.222 44.855 45.100 -0.038 0.000 0.768 170 G HN 0.294 nan 8.290 nan 0.000 0.490 171 C N 0.529 119.805 119.300 -0.039 0.000 3.365 171 C HA 0.557 5.025 4.460 0.013 0.000 0.266 171 C C 1.693 176.702 174.990 0.031 0.000 1.631 171 C CA -0.258 58.776 59.018 0.027 0.000 1.789 171 C CB 0.017 27.792 27.740 0.058 0.000 3.088 171 C HN 1.115 nan 8.230 nan 0.000 0.547 172 G N 0.971 109.698 108.800 -0.121 0.000 2.494 172 G HA2 0.437 4.405 3.960 0.013 0.000 0.297 172 G HA3 0.437 4.405 3.960 0.013 0.000 0.297 172 G C -0.595 174.181 174.900 -0.206 0.000 0.971 172 G CA 0.466 45.505 45.100 -0.102 0.000 1.378 172 G HN 0.423 nan 8.290 nan 0.000 0.456 173 F N 1.337 121.303 119.950 0.027 0.000 2.495 173 F HA 0.647 5.182 4.527 0.014 0.000 0.327 173 F C 0.413 176.397 175.800 0.307 0.000 1.103 173 F CA -0.805 57.251 58.000 0.093 0.000 0.949 173 F CB 2.647 41.606 39.000 -0.068 0.000 1.142 173 F HN 0.529 nan 8.300 nan 0.000 0.457 174 A N 2.929 126.028 122.820 0.465 0.000 2.359 174 A HA 0.719 5.046 4.320 0.013 0.000 0.303 174 A C -1.102 176.664 177.584 0.303 0.000 1.066 174 A CA -0.627 51.638 52.037 0.380 0.000 0.730 174 A CB 0.948 20.076 19.000 0.213 0.000 1.211 174 A HN 0.798 nan 8.150 nan 0.000 0.439 175 E N 1.584 121.908 120.200 0.206 0.000 2.210 175 E HA 0.371 4.729 4.350 0.013 0.000 0.266 175 E C -1.564 175.153 176.600 0.194 0.000 0.883 175 E CA -0.743 55.748 56.400 0.153 0.000 0.761 175 E CB 2.155 31.919 29.700 0.106 0.000 1.156 175 E HN 0.678 nan 8.360 nan 0.000 0.412 176 D N 1.131 121.631 120.400 0.168 0.000 2.302 176 D HA 0.063 4.711 4.640 0.013 0.000 0.248 176 D C -1.157 175.217 176.300 0.124 0.000 1.094 176 D CA -0.041 54.060 54.000 0.167 0.000 0.897 176 D CB 0.510 41.351 40.800 0.069 0.000 1.200 176 D HN 0.285 nan 8.370 nan 0.000 0.429 177 Y N 3.034 123.267 120.300 -0.112 0.000 2.425 177 Y HA 0.254 4.812 4.550 0.013 0.000 0.331 177 Y C -1.745 173.965 175.900 -0.317 0.000 1.157 177 Y CA -1.884 55.870 58.100 -0.576 0.000 1.372 177 Y CB 0.791 38.706 38.460 -0.907 0.000 1.253 177 Y HN 0.344 nan 8.280 nan 0.000 0.536 178 P HA 0.071 nan 4.420 nan 0.000 0.249 178 P C -0.796 176.392 177.300 -0.186 0.000 1.737 178 P CA 0.546 63.416 63.100 -0.383 0.000 1.128 178 P CB 0.059 31.515 31.700 -0.407 0.000 1.942 183 P HA 0.080 nan 4.420 nan 0.000 0.271 183 P C 0.971 178.179 177.300 -0.153 0.000 1.218 183 P CA -0.361 62.643 63.100 -0.159 0.000 0.780 183 P CB 0.882 32.523 31.700 -0.099 0.000 0.901 184 V N 2.395 122.236 119.914 -0.122 0.000 2.271 184 V HA -0.444 3.684 4.120 0.013 0.000 0.252 184 V C 1.840 177.891 176.094 -0.072 0.000 1.037 184 V CA 3.474 65.714 62.300 -0.099 0.000 1.077 184 V CB -2.173 29.599 31.823 -0.085 0.000 0.712 184 V HN 0.944 nan 8.190 nan 0.000 0.487 185 T N -2.120 112.403 114.554 -0.052 0.000 11.666 185 T HA -0.314 4.044 4.350 0.013 0.000 0.399 185 T C 0.555 175.250 174.700 -0.009 0.000 1.591 185 T CA 1.945 64.028 62.100 -0.028 0.000 2.578 185 T CB -0.525 68.327 68.868 -0.026 0.000 2.705 185 T HN 0.646 nan 8.240 nan 0.000 0.852 186 R N 1.447 121.942 120.500 -0.008 0.000 2.512 186 R HA 0.378 4.726 4.340 0.013 0.000 0.291 186 R C -0.830 175.478 176.300 0.012 0.000 1.097 186 R CA -0.678 55.433 56.100 0.018 0.000 0.940 186 R CB 1.246 31.578 30.300 0.054 0.000 1.198 186 R HN 0.179 nan 8.270 nan 0.000 0.429 187 K N 1.460 121.859 120.400 -0.002 0.000 2.455 187 K HA -0.090 4.238 4.320 0.013 0.000 0.269 187 K C 0.120 176.720 176.600 -0.001 0.000 0.972 187 K CA 0.410 56.687 56.287 -0.016 0.000 0.938 187 K CB 0.510 32.993 32.500 -0.028 0.000 0.931 187 K HN 0.515 nan 8.250 nan 0.000 0.507 188 E N 0.431 120.617 120.200 -0.023 0.000 2.344 188 E HA 0.033 4.390 4.350 0.013 0.000 0.270 188 E C 0.305 176.876 176.600 -0.047 0.000 1.021 188 E CA 0.438 56.828 56.400 -0.016 0.000 0.887 188 E CB 0.229 29.904 29.700 -0.040 0.000 0.997 188 E HN 0.737 nan 8.360 nan 0.000 0.429 189 G N 4.523 113.281 108.800 -0.069 0.000 2.149 189 G HA2 -0.266 3.702 3.960 0.013 0.000 0.235 189 G HA3 -0.266 3.702 3.960 0.013 0.000 0.235 189 G C 0.560 175.329 174.900 -0.219 0.000 1.018 189 G CA 0.296 45.268 45.100 -0.214 0.000 0.728 189 G HN 0.781 nan 8.290 nan 0.000 0.508 190 D N -0.137 120.215 120.400 -0.081 0.000 2.103 190 D HA -0.111 4.537 4.640 0.013 0.000 0.199 190 D C 2.279 178.550 176.300 -0.048 0.000 0.978 190 D CA 1.497 55.474 54.000 -0.039 0.000 0.829 190 D CB -0.037 40.805 40.800 0.070 0.000 0.981 190 D HN 0.737 nan 8.370 nan 0.000 0.464 191 Y N 0.785 121.121 120.300 0.060 0.000 2.384 191 Y HA -0.059 4.498 4.550 0.011 0.000 0.289 191 Y C 2.153 178.064 175.900 0.018 0.000 1.152 191 Y CA 0.481 58.680 58.100 0.165 0.000 1.258 191 Y CB -0.796 37.757 38.460 0.154 0.000 0.979 191 Y HN -0.063 nan 8.280 nan 0.000 0.549 192 L N 1.224 121.980 121.223 -0.779 0.000 1.961 192 L HA -0.111 4.236 4.340 0.013 0.000 0.210 192 L C 0.046 176.745 176.870 -0.286 0.000 1.072 192 L CA 1.675 56.132 54.840 -0.639 0.000 0.749 192 L CB -1.742 39.902 42.059 -0.692 0.000 0.889 192 L HN 0.190 nan 8.230 nan 0.000 0.432 193 P HA -0.148 nan 4.420 nan 0.000 0.225 193 P C 1.381 178.547 177.300 -0.222 0.000 1.156 193 P CA 1.330 64.315 63.100 -0.192 0.000 0.787 193 P CB -0.047 31.552 31.700 -0.170 0.000 0.802 194 R N -1.372 118.940 120.500 -0.312 0.000 2.127 194 R HA -0.025 4.323 4.340 0.013 0.000 0.217 194 R C 1.362 177.251 176.300 -0.685 0.000 1.074 194 R CA 1.225 56.998 56.100 -0.545 0.000 0.991 194 R CB 0.009 29.828 30.300 -0.803 0.000 0.895 194 R HN 0.207 nan 8.270 nan 0.000 0.450 195 Y N -3.204 117.058 120.300 -0.062 0.000 2.437 195 Y HA 0.402 4.958 4.550 0.010 0.000 0.266 195 Y C 1.292 177.176 175.900 -0.028 0.000 1.077 195 Y CA 0.031 58.100 58.100 -0.052 0.000 1.235 195 Y CB 0.687 39.121 38.460 -0.042 0.000 1.303 195 Y HN 0.023 nan 8.280 nan 0.000 0.536 196 A N 0.126 122.988 122.820 0.069 0.000 2.348 196 A HA 0.641 4.969 4.320 0.013 0.000 0.224 196 A C 1.446 179.025 177.584 -0.008 0.000 1.227 196 A CA 0.634 52.688 52.037 0.030 0.000 0.885 196 A CB -0.353 18.649 19.000 0.003 0.000 0.933 196 A HN 0.209 nan 8.150 nan 0.000 0.506 197 A N 0.283 123.084 122.820 -0.031 0.000 2.630 197 A HA 0.484 4.812 4.320 0.013 0.000 0.290 197 A C 0.252 177.824 177.584 -0.021 0.000 1.267 197 A CA -0.400 51.614 52.037 -0.037 0.000 0.950 197 A CB -0.306 18.655 19.000 -0.065 0.000 1.144 197 A HN 0.380 nan 8.150 nan 0.000 0.527 201 P HA 0.374 nan 4.420 nan 0.000 0.271 201 P C 0.679 178.019 177.300 0.068 0.000 1.233 201 P CA -0.473 62.621 63.100 -0.010 0.000 0.789 201 P CB 0.727 32.420 31.700 -0.012 0.000 0.951 202 L N 0.371 121.625 121.223 0.052 0.000 2.307 202 L HA 0.107 4.455 4.340 0.013 0.000 0.211 202 L C 1.801 178.712 176.870 0.069 0.000 1.099 202 L CA 1.477 56.349 54.840 0.053 0.000 0.816 202 L CB -0.468 41.608 42.059 0.029 0.000 0.952 202 L HN 0.342 nan 8.230 nan 0.000 0.455 203 R N -1.901 118.648 120.500 0.083 0.000 2.577 203 R HA 0.135 4.483 4.340 0.013 0.000 0.344 203 R C -0.179 176.177 176.300 0.093 0.000 1.037 203 R CA -0.341 55.800 56.100 0.069 0.000 1.102 203 R CB 0.038 30.367 30.300 0.048 0.000 1.313 203 R HN 0.180 nan 8.270 nan 0.000 0.561 204 H N 1.990 121.093 119.070 0.055 0.000 3.125 204 H HA -0.018 4.543 4.556 0.009 0.000 0.310 204 H C -0.377 174.992 175.328 0.069 0.000 0.980 204 H CA 0.932 57.031 56.048 0.085 0.000 1.422 204 H CB 0.537 30.383 29.762 0.140 0.000 1.432 204 H HN -0.049 nan 8.280 nan 0.000 0.577 205 Q N 4.412 123.970 119.800 -0.404 0.000 2.340 205 Q HA 0.239 4.587 4.340 0.013 0.000 0.259 205 Q C -0.479 175.193 176.000 -0.547 0.000 0.964 205 Q CA -0.482 55.083 55.803 -0.396 0.000 0.900 205 Q CB 1.707 30.364 28.738 -0.135 0.000 1.228 205 Q HN 0.753 nan 8.270 nan 0.000 0.449 206 T N 0.510 114.786 114.554 -0.463 0.000 2.901 206 T HA 0.800 5.158 4.350 0.013 0.000 0.293 206 T C -0.976 173.668 174.700 -0.093 0.000 1.084 206 T CA -0.628 61.333 62.100 -0.232 0.000 1.008 206 T CB 1.671 70.499 68.868 -0.068 0.000 1.170 206 T HN 0.643 nan 8.240 nan 0.000 0.509 207 G N 2.267 111.043 108.800 -0.040 0.000 2.704 207 G HA2 0.427 4.395 3.960 0.013 0.000 0.279 207 G HA3 0.427 4.395 3.960 0.013 0.000 0.279 207 G C 0.331 175.231 174.900 -0.000 0.000 1.510 207 G CA -0.074 45.014 45.100 -0.019 0.000 1.144 207 G HN 1.194 nan 8.290 nan 0.000 0.564 208 N N 0.157 118.863 118.700 0.009 0.000 2.809 208 N HA -0.272 4.476 4.740 0.013 0.000 0.244 208 N C 0.087 175.615 175.510 0.030 0.000 1.018 208 N CA 1.344 54.407 53.050 0.023 0.000 0.917 208 N CB -0.995 37.501 38.487 0.015 0.000 1.130 208 N HN 0.718 nan 8.380 nan 0.000 0.591 209 S N -0.037 115.676 115.700 0.021 0.000 2.519 209 S HA 0.404 4.882 4.470 0.013 0.000 0.309 209 S C -0.421 174.187 174.600 0.013 0.000 1.100 209 S CA -0.272 57.934 58.200 0.010 0.000 1.059 209 S CB 1.960 65.151 63.200 -0.016 0.000 1.008 209 S HN 0.348 nan 8.310 nan 0.000 0.478 210 S N 5.256 120.972 115.700 0.026 0.000 2.481 210 S HA 0.255 4.733 4.470 0.013 0.000 0.282 210 S C -1.337 173.215 174.600 -0.080 0.000 1.243 210 S CA -1.215 57.000 58.200 0.025 0.000 1.078 210 S CB 0.518 63.795 63.200 0.129 0.000 0.916 210 S HN 0.703 nan 8.310 nan 0.000 0.495 211 P HA 0.029 nan 4.420 nan 0.000 0.233 211 P C 0.330 177.427 177.300 -0.339 0.000 1.167 211 P CA 0.296 63.137 63.100 -0.432 0.000 0.770 211 P CB -0.165 30.859 31.700 -1.126 0.000 0.837 212 I N 2.207 122.616 120.570 -0.268 0.000 2.389 212 I HA 0.028 4.206 4.170 0.013 0.000 0.295 212 I C 1.367 177.146 176.117 -0.563 0.000 1.117 212 I CA -0.461 60.567 61.300 -0.454 0.000 1.317 212 I CB -1.773 35.900 38.000 -0.545 0.000 1.431 212 I HN -0.001 nan 8.210 nan 0.000 0.521 213 F N 2.444 121.818 119.950 -0.960 0.000 2.727 213 F HA 0.389 4.923 4.527 0.012 0.000 0.302 213 F C 0.622 176.048 175.800 -0.623 0.000 1.097 213 F CA -0.569 57.035 58.000 -0.661 0.000 1.330 213 F CB -0.217 38.488 39.000 -0.492 0.000 1.084 213 F HN 0.463 nan 8.300 nan 0.000 0.578 214 N N 0.067 118.179 118.700 -0.980 0.000 2.581 214 N HA 0.206 4.954 4.740 0.013 0.000 0.279 214 N C -1.842 173.478 175.510 -0.317 0.000 1.124 214 N CA -0.587 52.128 53.050 -0.559 0.000 0.833 214 N CB 0.588 38.791 38.487 -0.473 0.000 1.338 214 N HN 0.057 nan 8.380 nan 0.000 0.533 215 Y N 2.565 122.740 120.300 -0.208 0.000 2.691 215 Y HA 0.296 4.853 4.550 0.012 0.000 0.338 215 Y C 0.563 176.517 175.900 0.089 0.000 1.148 215 Y CA -0.724 57.408 58.100 0.053 0.000 1.430 215 Y CB -0.041 38.532 38.460 0.188 0.000 1.303 215 Y HN 0.269 nan 8.280 nan 0.000 0.499 216 R N 0.732 121.325 120.500 0.156 0.000 2.505 216 R HA -0.203 4.145 4.340 0.013 0.000 0.274 216 R C 0.899 177.338 176.300 0.232 0.000 0.955 216 R CA 0.490 56.666 56.100 0.126 0.000 1.109 216 R CB 0.223 30.562 30.300 0.065 0.000 0.890 216 R HN 0.766 nan 8.270 nan 0.000 0.415 217 Y N 2.562 122.894 120.300 0.052 0.000 2.163 217 Y HA -0.283 4.275 4.550 0.013 0.000 0.288 217 Y C 2.032 177.985 175.900 0.088 0.000 1.136 217 Y CA 1.949 60.106 58.100 0.096 0.000 1.147 217 Y CB 0.084 38.560 38.460 0.026 0.000 0.987 217 Y HN 0.817 nan 8.280 nan 0.000 0.509 218 D N -0.059 120.383 120.400 0.069 0.000 2.133 218 D HA -0.244 4.404 4.640 0.013 0.000 0.195 218 D C 1.895 178.161 176.300 -0.056 0.000 0.997 218 D CA 1.746 55.724 54.000 -0.036 0.000 0.840 218 D CB -0.770 40.035 40.800 0.009 0.000 0.947 218 D HN 0.336 nan 8.370 nan 0.000 0.452 219 R N 0.216 120.720 120.500 0.007 0.000 2.075 219 R HA 0.074 4.422 4.340 0.013 0.000 0.232 219 R C 2.621 178.937 176.300 0.026 0.000 1.126 219 R CA 1.289 57.402 56.100 0.021 0.000 0.963 219 R CB -0.207 30.130 30.300 0.061 0.000 0.858 219 R HN 0.110 nan 8.270 nan 0.000 0.435 220 S N 0.415 116.154 115.700 0.065 0.000 2.383 220 S HA -0.115 4.363 4.470 0.013 0.000 0.227 220 S C 1.814 176.373 174.600 -0.070 0.000 1.026 220 S CA 1.154 59.405 58.200 0.084 0.000 0.981 220 S CB -0.101 63.288 63.200 0.316 0.000 0.818 220 S HN 0.182 nan 8.310 nan 0.000 0.472 221 R N 1.868 122.182 120.500 -0.310 0.000 2.092 221 R HA 0.016 4.364 4.340 0.013 0.000 0.231 221 R C 2.056 178.270 176.300 -0.144 0.000 1.119 221 R CA 1.680 57.547 56.100 -0.387 0.000 0.970 221 R CB -0.393 29.423 30.300 -0.805 0.000 0.864 221 R HN 0.497 nan 8.270 nan 0.000 0.440 222 E N -0.525 119.610 120.200 -0.109 0.000 2.150 222 E HA -0.120 4.238 4.350 0.013 0.000 0.193 222 E C 1.594 178.200 176.600 0.011 0.000 0.985 222 E CA 1.077 57.460 56.400 -0.029 0.000 0.814 222 E CB 0.153 29.833 29.700 -0.033 0.000 0.752 222 E HN 0.221 nan 8.360 nan 0.000 0.466 223 V N 1.402 121.311 119.914 -0.008 0.000 2.237 223 V HA -0.296 3.832 4.120 0.013 0.000 0.245 223 V C 2.474 178.551 176.094 -0.029 0.000 1.046 223 V CA 1.710 64.007 62.300 -0.005 0.000 1.007 223 V CB -0.492 31.332 31.823 0.000 0.000 0.638 223 V HN 0.373 nan 8.190 nan 0.000 0.445 224 L N -0.448 120.756 121.223 -0.033 0.000 2.012 224 L HA -0.262 4.086 4.340 0.013 0.000 0.210 224 L C 2.646 179.427 176.870 -0.148 0.000 1.073 224 L CA 2.243 57.045 54.840 -0.063 0.000 0.748 224 L CB -1.145 40.903 42.059 -0.018 0.000 0.891 224 L HN 0.536 nan 8.230 nan 0.000 0.431 225 H N 0.822 119.803 119.070 -0.149 0.000 2.319 225 H HA -0.222 4.341 4.556 0.013 0.000 0.297 225 H C 1.538 176.762 175.328 -0.174 0.000 1.097 225 H CA 2.223 58.174 56.048 -0.161 0.000 1.285 225 H CB 0.024 29.721 29.762 -0.107 0.000 1.368 225 H HN 0.334 nan 8.280 nan 0.000 0.495 226 D N 0.257 120.572 120.400 -0.142 0.000 2.309 226 D HA -0.087 4.561 4.640 0.013 0.000 0.212 226 D C 2.238 178.417 176.300 -0.202 0.000 0.968 226 D CA 0.233 54.148 54.000 -0.140 0.000 0.882 226 D CB 0.000 40.789 40.800 -0.018 0.000 0.918 226 D HN 0.288 nan 8.370 nan 0.000 0.503 227 L N 0.415 121.486 121.223 -0.254 0.000 2.127 227 L HA -0.043 4.305 4.340 0.013 0.000 0.203 227 L C 2.599 179.192 176.870 -0.461 0.000 1.080 227 L CA 1.243 55.941 54.840 -0.238 0.000 0.768 227 L CB -1.259 40.704 42.059 -0.161 0.000 0.924 227 L HN 0.100 nan 8.230 nan 0.000 0.444 228 T N -2.980 111.081 114.554 -0.821 0.000 2.897 228 T HA -0.191 4.167 4.350 0.013 0.000 0.271 228 T C 1.820 176.305 174.700 -0.358 0.000 1.084 228 T CA 0.832 62.430 62.100 -0.837 0.000 1.123 228 T CB -0.215 68.222 68.868 -0.719 0.000 0.865 228 T HN 0.075 nan 8.240 nan 0.000 0.496 229 R N 0.006 120.313 120.500 -0.322 0.000 2.310 229 R HA 0.354 4.702 4.340 0.013 0.000 0.202 229 R C 0.963 177.212 176.300 -0.086 0.000 0.933 229 R CA 0.059 56.048 56.100 -0.186 0.000 1.054 229 R CB -0.381 29.806 30.300 -0.187 0.000 0.985 229 R HN 0.355 nan 8.270 nan 0.000 0.489 230 L N -1.735 119.449 121.223 -0.065 0.000 2.817 230 L HA 0.404 4.752 4.340 0.013 0.000 0.248 230 L C 0.615 177.513 176.870 0.046 0.000 1.133 230 L CA 0.309 55.144 54.840 -0.007 0.000 0.935 230 L CB 0.774 42.828 42.059 -0.008 0.000 1.266 230 L HN 0.216 nan 8.230 nan 0.000 0.535 231 G N -1.759 107.099 108.800 0.096 0.000 2.321 231 G HA2 0.174 4.142 3.960 0.013 0.000 0.298 231 G HA3 0.174 4.142 3.960 0.013 0.000 0.298 231 G C -1.615 173.412 174.900 0.212 0.000 1.385 231 G CA -0.824 44.353 45.100 0.130 0.000 0.856 231 G HN -0.198 nan 8.290 nan 0.000 0.584 232 D N 0.054 120.513 120.400 0.098 0.000 2.371 232 D HA 0.524 5.172 4.640 0.013 0.000 0.242 232 D C 0.949 177.084 176.300 -0.275 0.000 1.218 232 D CA 0.830 54.840 54.000 0.018 0.000 0.945 232 D CB 1.371 42.167 40.800 -0.006 0.000 1.137 232 D HN 0.718 nan 8.370 nan 0.000 0.464 233 A N 0.744 123.278 122.820 -0.476 0.000 2.354 233 A HA 0.164 4.492 4.320 0.013 0.000 0.269 233 A C 0.064 177.390 177.584 -0.430 0.000 1.109 233 A CA -0.440 51.020 52.037 -0.961 0.000 0.800 233 A CB 0.187 18.709 19.000 -0.797 0.000 1.045 233 A HN 0.563 nan 8.150 nan 0.000 0.489 234 D N 1.401 121.582 120.400 -0.365 0.000 2.493 234 D HA 0.018 4.666 4.640 0.013 0.000 0.240 234 D C 0.999 177.349 176.300 0.084 0.000 1.142 234 D CA 0.438 54.419 54.000 -0.032 0.000 0.872 234 D CB 0.529 41.361 40.800 0.053 0.000 1.173 234 D HN 0.613 nan 8.370 nan 0.000 0.467 235 E N 2.783 123.075 120.200 0.152 0.000 2.204 235 E HA -0.150 4.208 4.350 0.013 0.000 0.195 235 E C 1.023 177.634 176.600 0.019 0.000 0.990 235 E CA 0.869 57.277 56.400 0.014 0.000 0.821 235 E CB 0.107 29.581 29.700 -0.377 0.000 0.750 235 E HN 0.737 nan 8.360 nan 0.000 0.477 236 W N 0.038 121.462 121.300 0.207 0.000 2.588 236 W HA 0.013 4.681 4.660 0.014 0.000 0.277 236 W C 0.994 177.714 176.519 0.335 0.000 1.221 236 W CA 0.081 57.560 57.345 0.223 0.000 1.355 236 W CB 0.158 29.690 29.460 0.119 0.000 1.083 236 W HN 0.018 nan 8.180 nan 0.000 0.581 237 D N -1.359 119.303 120.400 0.437 0.000 2.441 237 D HA 0.246 4.894 4.640 0.013 0.000 0.210 237 D C 1.510 177.844 176.300 0.056 0.000 1.102 237 D CA 1.078 55.248 54.000 0.284 0.000 0.840 237 D CB 0.840 41.754 40.800 0.190 0.000 0.990 237 D HN 0.091 nan 8.370 nan 0.000 0.505 238 G N 0.942 109.637 108.800 -0.176 0.000 2.509 238 G HA2 -0.284 3.684 3.960 0.013 0.000 0.259 238 G HA3 -0.284 3.684 3.960 0.013 0.000 0.259 238 G C -0.779 173.890 174.900 -0.384 0.000 1.169 238 G CA -0.523 44.259 45.100 -0.531 0.000 0.953 238 G HN 0.212 nan 8.290 nan 0.000 0.563 239 Y N 2.168 122.376 120.300 -0.153 0.000 2.518 239 Y HA 0.642 5.200 4.550 0.012 0.000 0.344 239 Y C 0.871 176.748 175.900 -0.037 0.000 0.982 239 Y CA 0.175 58.229 58.100 -0.077 0.000 1.234 239 Y CB 1.258 39.667 38.460 -0.084 0.000 1.114 239 Y HN 0.674 nan 8.280 nan 0.000 0.515 243 Y N 2.000 122.073 120.300 -0.379 0.000 2.497 243 Y HA 0.305 4.862 4.550 0.012 0.000 0.334 243 Y C 0.424 176.169 175.900 -0.259 0.000 1.199 243 Y CA 0.287 58.186 58.100 -0.334 0.000 1.425 243 Y CB 1.108 39.216 38.460 -0.587 0.000 1.291 243 Y HN 0.167 nan 8.280 nan 0.000 0.562 244 V N 3.276 123.244 119.914 0.089 0.000 2.709 244 V HA 0.215 4.343 4.120 0.013 0.000 0.308 244 V C -0.512 175.731 176.094 0.247 0.000 1.062 244 V CA -1.437 60.907 62.300 0.074 0.000 0.901 244 V CB 2.053 33.899 31.823 0.039 0.000 1.003 244 V HN 0.712 nan 8.190 nan 0.000 0.425 245 N N 6.546 125.341 118.700 0.158 0.000 2.420 245 N HA 0.214 4.962 4.740 0.013 0.000 0.262 245 N C -1.293 174.290 175.510 0.122 0.000 1.144 245 N CA -1.773 51.373 53.050 0.161 0.000 0.952 245 N CB 1.528 40.081 38.487 0.109 0.000 1.081 245 N HN 0.340 nan 8.380 nan 0.000 0.480 246 P HA -0.083 nan 4.420 nan 0.000 0.225 246 P C 0.974 178.339 177.300 0.107 0.000 1.156 246 P CA 0.605 63.773 63.100 0.113 0.000 0.787 246 P CB 0.445 32.219 31.700 0.124 0.000 0.802 247 V N -0.396 119.587 119.914 0.116 0.000 2.719 247 V HA -0.066 4.062 4.120 0.013 0.000 0.252 247 V C 2.450 178.600 176.094 0.095 0.000 1.065 247 V CA 2.329 64.709 62.300 0.132 0.000 1.086 247 V CB -1.303 30.629 31.823 0.182 0.000 0.700 247 V HN 0.262 nan 8.190 nan 0.000 0.467 248 T N -2.121 112.478 114.554 0.075 0.000 2.993 248 T HA 0.333 4.691 4.350 0.013 0.000 0.260 248 T C 1.386 176.107 174.700 0.035 0.000 0.939 248 T CA 1.272 63.403 62.100 0.053 0.000 0.886 248 T CB 0.511 69.410 68.868 0.051 0.000 1.209 248 T HN 0.745 nan 8.240 nan 0.000 0.518 249 G N 0.654 109.473 108.800 0.032 0.000 2.184 249 G HA2 -0.130 3.838 3.960 0.013 0.000 0.264 249 G HA3 -0.130 3.838 3.960 0.013 0.000 0.264 249 G C 0.598 175.467 174.900 -0.051 0.000 0.975 249 G CA 0.356 45.457 45.100 0.002 0.000 0.642 249 G HN 0.995 nan 8.290 nan 0.000 0.536 250 G N -1.306 107.465 108.800 -0.047 0.000 2.702 250 G HA2 0.593 4.561 3.960 0.013 0.000 0.254 250 G HA3 0.593 4.561 3.960 0.013 0.000 0.254 250 G C -0.121 174.676 174.900 -0.171 0.000 1.380 250 G CA -1.001 44.027 45.100 -0.120 0.000 1.042 250 G HN 0.252 nan 8.290 nan 0.000 0.557 251 Y N 1.045 121.347 120.300 0.003 0.000 2.597 251 Y HA 0.210 4.769 4.550 0.016 0.000 0.336 251 Y C -1.302 174.614 175.900 0.027 0.000 1.216 251 Y CA -0.692 57.400 58.100 -0.013 0.000 1.463 251 Y CB 0.015 38.461 38.460 -0.023 0.000 1.303 251 Y HN 0.227 nan 8.280 nan 0.000 0.576 258 A N 0.431 122.974 122.820 -0.461 0.000 2.398 258 A HA 0.922 5.250 4.320 0.013 0.000 0.301 258 A C -1.432 175.617 177.584 -0.892 0.000 1.041 258 A CA -0.658 51.041 52.037 -0.562 0.000 0.711 258 A CB 1.037 19.656 19.000 -0.635 0.000 1.240 258 A HN 0.934 nan 8.150 nan 0.000 0.420 259 F N 0.929 120.701 119.950 -0.296 0.000 2.577 259 F HA 0.769 5.304 4.527 0.014 0.000 0.318 259 F C -0.425 175.263 175.800 -0.186 0.000 1.065 259 F CA -1.139 56.714 58.000 -0.245 0.000 0.929 259 F CB 2.078 40.952 39.000 -0.209 0.000 1.237 259 F HN 0.398 nan 8.300 nan 0.000 0.468 260 L N 2.904 124.121 121.223 -0.010 0.000 2.376 260 L HA 0.501 4.849 4.340 0.013 0.000 0.275 260 L C -0.870 176.040 176.870 0.067 0.000 0.987 260 L CA -0.298 54.589 54.840 0.079 0.000 0.828 260 L CB 1.627 43.731 42.059 0.075 0.000 1.249 260 L HN 0.768 nan 8.230 nan 0.000 0.409 261 Q N 4.551 124.403 119.800 0.087 0.000 2.394 261 Q HA 0.615 4.963 4.340 0.013 0.000 0.273 261 Q C -1.831 174.205 176.000 0.060 0.000 1.089 261 Q CA -0.932 54.910 55.803 0.065 0.000 0.812 261 Q CB 2.787 31.552 28.738 0.044 0.000 1.353 261 Q HN 0.680 nan 8.270 nan 0.000 0.438 262 L N 3.433 124.696 121.223 0.067 0.000 2.325 262 L HA 0.494 4.842 4.340 0.013 0.000 0.281 262 L C -1.536 175.348 176.870 0.024 0.000 1.004 262 L CA -0.871 54.011 54.840 0.070 0.000 0.823 262 L CB 1.133 43.240 42.059 0.079 0.000 1.236 262 L HN 0.703 nan 8.230 nan 0.000 0.415 263 L N 7.360 128.586 121.223 0.005 0.000 2.356 263 L HA 0.454 4.802 4.340 0.013 0.000 0.264 263 L C -2.207 174.705 176.870 0.070 0.000 1.029 263 L CA -1.913 52.905 54.840 -0.037 0.000 0.897 263 L CB 1.131 43.234 42.059 0.073 0.000 1.256 263 L HN 0.405 nan 8.230 nan 0.000 0.444 264 P HA -0.081 nan 4.420 nan 0.000 0.269 264 P C -0.373 177.026 177.300 0.165 0.000 1.211 264 P CA -0.165 62.999 63.100 0.107 0.000 0.781 264 P CB 0.554 32.319 31.700 0.108 0.000 0.877 265 K N 1.485 121.967 120.400 0.136 0.000 2.451 265 K HA 0.219 4.547 4.320 0.013 0.000 0.280 265 K C 1.003 177.687 176.600 0.139 0.000 1.020 265 K CA 0.798 57.162 56.287 0.128 0.000 1.008 265 K CB -0.788 31.767 32.500 0.091 0.000 0.917 265 K HN 0.759 nan 8.250 nan 0.000 0.478 266 G N 3.568 112.448 108.800 0.133 0.000 2.175 266 G HA2 -0.276 3.692 3.960 0.013 0.000 0.244 266 G HA3 -0.276 3.692 3.960 0.013 0.000 0.244 266 G C -0.208 174.773 174.900 0.136 0.000 0.982 266 G CA 0.037 45.202 45.100 0.108 0.000 0.641 266 G HN 0.627 nan 8.290 nan 0.000 0.527 267 F N 1.887 121.865 119.950 0.048 0.000 2.429 267 F HA 0.616 5.152 4.527 0.014 0.000 0.348 267 F C 0.357 176.187 175.800 0.051 0.000 1.109 267 F CA -0.512 57.516 58.000 0.046 0.000 1.232 267 F CB 1.308 40.347 39.000 0.066 0.000 1.157 267 F HN 0.592 nan 8.300 nan 0.000 0.564 268 A N 5.020 127.378 122.820 -0.770 0.000 2.815 268 A HA 0.501 4.829 4.320 0.013 0.000 0.318 268 A C -0.352 176.734 177.584 -0.830 0.000 1.186 268 A CA -0.156 51.528 52.037 -0.588 0.000 0.754 268 A CB -0.298 18.517 19.000 -0.308 0.000 1.151 268 A HN 0.910 nan 8.150 nan 0.000 0.452 269 S N 2.097 117.277 115.700 -0.866 0.000 2.608 269 S HA 0.498 4.976 4.470 0.013 0.000 0.261 269 S C 0.499 174.860 174.600 -0.399 0.000 1.314 269 S CA -0.443 57.376 58.200 -0.636 0.000 0.992 269 S CB 0.590 63.791 63.200 0.003 0.000 0.935 269 S HN 0.717 nan 8.310 nan 0.000 0.564 270 R N -0.177 120.055 120.500 -0.447 0.000 2.574 270 R HA 0.538 4.886 4.340 0.013 0.000 0.266 270 R C -0.657 175.575 176.300 -0.112 0.000 1.157 270 R CA -0.848 54.992 56.100 -0.435 0.000 1.187 270 R CB 0.140 29.890 30.300 -0.917 0.000 1.179 270 R HN 0.505 nan 8.270 nan 0.000 0.600 271 V N 0.503 120.476 119.914 0.099 0.000 2.427 271 V HA 0.578 4.706 4.120 0.013 0.000 0.286 271 V C 0.083 176.456 176.094 0.464 0.000 1.034 271 V CA -0.567 61.841 62.300 0.180 0.000 0.893 271 V CB 1.184 33.027 31.823 0.032 0.000 0.982 271 V HN 0.901 nan 8.190 nan 0.000 0.452 272 A N 5.276 128.268 122.820 0.286 0.000 2.430 272 A HA 0.989 5.317 4.320 0.013 0.000 0.300 272 A C -0.525 177.054 177.584 -0.007 0.000 1.124 272 A CA -0.950 51.181 52.037 0.156 0.000 0.766 272 A CB 1.895 20.965 19.000 0.115 0.000 1.328 272 A HN 0.790 nan 8.150 nan 0.000 0.424 273 R N -0.551 119.835 120.500 -0.191 0.000 2.698 273 R HA 0.718 5.066 4.340 0.013 0.000 0.275 273 R C -1.392 174.699 176.300 -0.350 0.000 1.001 273 R CA -0.380 55.484 56.100 -0.393 0.000 0.896 273 R CB 2.625 32.326 30.300 -0.999 0.000 1.218 273 R HN 0.967 nan 8.270 nan 0.000 0.462 274 T N -2.804 111.678 114.554 -0.121 0.000 2.894 274 T HA 0.177 4.535 4.350 0.013 0.000 0.309 274 T C 0.830 175.669 174.700 0.233 0.000 1.208 274 T CA -0.762 61.367 62.100 0.048 0.000 1.016 274 T CB 1.704 70.656 68.868 0.140 0.000 1.192 274 T HN 0.626 nan 8.240 nan 0.000 0.491 275 T N -1.603 113.062 114.554 0.185 0.000 3.085 275 T HA 0.045 4.403 4.350 0.013 0.000 0.263 275 T C 0.433 175.240 174.700 0.180 0.000 1.127 275 T CA 0.478 62.694 62.100 0.193 0.000 1.103 275 T CB -0.574 68.322 68.868 0.047 0.000 0.921 275 T HN 0.848 nan 8.240 nan 0.000 0.510 276 D N 1.635 122.170 120.400 0.224 0.000 2.280 276 D HA 0.188 4.836 4.640 0.013 0.000 0.243 276 D C -0.877 175.477 176.300 0.091 0.000 1.129 276 D CA -0.491 53.609 54.000 0.166 0.000 0.848 276 D CB 1.346 42.266 40.800 0.200 0.000 1.107 276 D HN -0.017 nan 8.370 nan 0.000 0.471 277 S N 2.125 117.855 115.700 0.050 0.000 2.498 277 S HA 0.190 4.668 4.470 0.013 0.000 0.281 277 S C 0.077 174.649 174.600 -0.047 0.000 1.265 277 S CA -0.173 58.031 58.200 0.007 0.000 1.071 277 S CB 0.470 63.669 63.200 -0.002 0.000 0.894 277 S HN 0.459 nan 8.310 nan 0.000 0.491 278 T N 3.095 117.615 114.554 -0.056 0.000 2.823 278 T HA 0.437 4.795 4.350 0.013 0.000 0.279 278 T C 0.080 174.617 174.700 -0.271 0.000 0.998 278 T CA -0.502 61.470 62.100 -0.213 0.000 0.994 278 T CB 0.808 69.534 68.868 -0.238 0.000 0.960 278 T HN 0.372 nan 8.240 nan 0.000 0.448 279 I N 3.277 123.469 120.570 -0.630 0.000 2.304 279 I HA 0.412 4.590 4.170 0.013 0.000 0.291 279 I C -0.624 175.074 176.117 -0.698 0.000 1.018 279 I CA -1.371 59.533 61.300 -0.660 0.000 1.260 279 I CB -0.866 36.445 38.000 -1.150 0.000 1.390 279 I HN 0.695 nan 8.210 nan 0.000 0.475 280 Y N 3.607 123.552 120.300 -0.591 0.000 2.387 280 Y HA 0.574 5.132 4.550 0.014 0.000 0.330 280 Y C 0.588 176.140 175.900 -0.580 0.000 1.133 280 Y CA -0.401 57.273 58.100 -0.709 0.000 1.152 280 Y CB 1.220 38.935 38.460 -1.241 0.000 1.215 280 Y HN 0.685 nan 8.280 nan 0.000 0.466 281 H N 1.932 120.821 119.070 -0.300 0.000 3.018 281 H HA 0.355 4.919 4.556 0.013 0.000 0.334 281 H C -1.845 173.425 175.328 -0.098 0.000 0.983 281 H CA -0.673 55.278 56.048 -0.162 0.000 1.363 281 H CB 1.332 31.066 29.762 -0.047 0.000 1.668 281 H HN 0.531 nan 8.280 nan 0.000 0.513 282 V N 7.443 127.085 119.914 -0.454 0.000 2.381 282 V HA -0.055 4.073 4.120 0.013 0.000 0.257 282 V C 2.088 177.882 176.094 -0.500 0.000 1.057 282 V CA 0.405 62.517 62.300 -0.314 0.000 1.013 282 V CB -0.027 31.764 31.823 -0.054 0.000 1.069 282 V HN 0.702 nan 8.190 nan 0.000 0.484 283 V N 2.252 122.029 119.914 -0.229 0.000 2.343 283 V HA -0.039 4.089 4.120 0.013 0.000 0.247 283 V C 0.750 176.835 176.094 -0.016 0.000 1.051 283 V CA 1.817 64.077 62.300 -0.067 0.000 1.036 283 V CB -0.423 31.503 31.823 0.171 0.000 0.654 283 V HN 0.999 nan 8.190 nan 0.000 0.451 284 E N -1.305 118.934 120.200 0.065 0.000 2.437 284 E HA 0.564 4.922 4.350 0.013 0.000 0.280 284 E C -0.005 176.696 176.600 0.169 0.000 1.044 284 E CA -0.439 56.029 56.400 0.112 0.000 0.826 284 E CB 1.345 31.127 29.700 0.137 0.000 1.358 284 E HN 1.232 nan 8.360 nan 0.000 0.459 285 G N 0.271 109.176 108.800 0.174 0.000 2.660 285 G HA2 0.197 4.165 3.960 0.013 0.000 0.247 285 G HA3 0.197 4.165 3.960 0.013 0.000 0.247 285 G C -0.522 174.536 174.900 0.264 0.000 1.328 285 G CA -0.178 45.048 45.100 0.210 0.000 0.884 285 G HN 1.659 nan 8.290 nan 0.000 0.531 286 S N -1.640 114.178 115.700 0.196 0.000 2.578 286 S HA 1.058 5.536 4.470 0.013 0.000 0.272 286 S C 0.064 174.381 174.600 -0.472 0.000 1.145 286 S CA 0.503 58.625 58.200 -0.130 0.000 0.835 286 S CB 1.509 64.662 63.200 -0.078 0.000 1.104 286 S HN 3.036 nan 8.310 nan 0.000 0.458 287 G N 0.466 108.600 108.800 -1.110 0.000 2.336 287 G HA2 0.467 4.434 3.960 0.013 0.000 0.286 287 G HA3 0.467 4.434 3.960 0.013 0.000 0.286 287 G C -2.371 172.070 174.900 -0.766 0.000 1.269 287 G CA -0.691 43.947 45.100 -0.770 0.000 0.873 287 G HN 0.690 nan 8.290 nan 0.000 0.494 288 Q N -0.662 118.994 119.800 -0.240 0.000 2.257 288 Q HA 0.723 5.071 4.340 0.013 0.000 0.262 288 Q C -0.657 175.444 176.000 0.168 0.000 0.997 288 Q CA -0.663 55.110 55.803 -0.050 0.000 0.873 288 Q CB 2.283 30.975 28.738 -0.075 0.000 1.312 288 Q HN 0.641 nan 8.270 nan 0.000 0.450 289 V N 0.665 120.624 119.914 0.075 0.000 2.709 289 V HA 0.513 4.641 4.120 0.013 0.000 0.308 289 V C -0.326 175.701 176.094 -0.111 0.000 1.062 289 V CA -0.834 61.437 62.300 -0.049 0.000 0.901 289 V CB 2.155 33.802 31.823 -0.294 0.000 1.003 289 V HN 0.567 nan 8.190 nan 0.000 0.425 290 I N 3.897 124.357 120.570 -0.184 0.000 2.371 290 I HA 0.397 4.575 4.170 0.013 0.000 0.282 290 I C -0.063 175.970 176.117 -0.140 0.000 1.031 290 I CA -0.425 60.781 61.300 -0.157 0.000 1.180 290 I CB 0.996 38.893 38.000 -0.172 0.000 1.336 290 I HN 0.574 nan 8.210 nan 0.000 0.467 291 I N 3.692 124.240 120.570 -0.037 0.000 2.347 291 I HA 0.586 4.764 4.170 0.013 0.000 0.283 291 I C 1.295 177.441 176.117 0.048 0.000 1.058 291 I CA -0.690 60.634 61.300 0.039 0.000 1.202 291 I CB 0.321 38.427 38.000 0.176 0.000 1.386 291 I HN 1.061 nan 8.210 nan 0.000 0.475 292 G N 5.625 114.415 108.800 -0.017 0.000 2.144 292 G HA2 -0.292 3.676 3.960 0.013 0.000 0.251 292 G HA3 -0.292 3.676 3.960 0.013 0.000 0.251 292 G C 0.707 175.536 174.900 -0.119 0.000 0.780 292 G CA 0.860 45.902 45.100 -0.097 0.000 1.183 292 G HN 0.945 nan 8.290 nan 0.000 0.345 293 N N -1.292 117.334 118.700 -0.125 0.000 2.967 293 N HA -0.168 4.580 4.740 0.013 0.000 0.212 293 N C 0.336 175.765 175.510 -0.134 0.000 0.884 293 N CA 2.049 55.024 53.050 -0.125 0.000 1.030 293 N CB -0.681 37.735 38.487 -0.119 0.000 1.018 293 N HN 0.954 nan 8.380 nan 0.000 0.596 294 E N -0.056 120.063 120.200 -0.134 0.000 2.288 294 E HA 0.543 4.901 4.350 0.013 0.000 0.268 294 E C -1.247 175.161 176.600 -0.320 0.000 0.885 294 E CA -0.300 55.965 56.400 -0.225 0.000 0.767 294 E CB 2.247 31.838 29.700 -0.181 0.000 1.220 294 E HN 0.038 nan 8.360 nan 0.000 0.427 295 T N 2.584 116.806 114.554 -0.553 0.000 2.893 295 T HA 0.656 5.014 4.350 0.013 0.000 0.293 295 T C -1.704 172.540 174.700 -0.759 0.000 1.027 295 T CA -0.416 61.411 62.100 -0.455 0.000 0.988 295 T CB 0.410 69.114 68.868 -0.274 0.000 1.043 295 T HN 0.321 nan 8.240 nan 0.000 0.461 296 F N 1.455 121.262 119.950 -0.239 0.000 2.565 296 F HA 0.539 5.074 4.527 0.013 0.000 0.313 296 F C 0.529 176.147 175.800 -0.304 0.000 1.091 296 F CA -0.872 56.926 58.000 -0.336 0.000 0.915 296 F CB 2.377 41.123 39.000 -0.422 0.000 1.208 296 F HN 0.364 nan 8.300 nan 0.000 0.453 297 S N 3.097 118.705 115.700 -0.154 0.000 2.513 297 S HA 0.602 5.080 4.470 0.013 0.000 0.276 297 S C -0.882 173.680 174.600 -0.062 0.000 1.254 297 S CA -0.406 57.706 58.200 -0.147 0.000 1.053 297 S CB 0.156 63.278 63.200 -0.129 0.000 0.958 297 S HN 0.439 nan 8.310 nan 0.000 0.491 298 F N 0.442 120.432 119.950 0.067 0.000 2.588 298 F HA 0.915 5.450 4.527 0.014 0.000 0.314 298 F C -0.315 175.619 175.800 0.223 0.000 1.069 298 F CA -0.924 57.229 58.000 0.255 0.000 0.931 298 F CB 1.082 40.297 39.000 0.359 0.000 1.260 298 F HN 0.388 nan 8.300 nan 0.000 0.465 299 S N 0.349 116.343 115.700 0.490 0.000 2.651 299 S HA 0.781 5.259 4.470 0.013 0.000 0.279 299 S C -0.749 174.060 174.600 0.347 0.000 1.148 299 S CA -0.571 57.822 58.200 0.322 0.000 0.837 299 S CB 1.439 64.772 63.200 0.221 0.000 1.138 299 S HN 1.164 nan 8.310 nan 0.000 0.478 300 A N 1.576 124.530 122.820 0.223 0.000 2.608 300 A HA 0.225 4.553 4.320 0.013 0.000 0.246 300 A C 0.866 178.473 177.584 0.038 0.000 0.998 300 A CA 0.713 52.820 52.037 0.117 0.000 0.796 300 A CB -0.499 18.549 19.000 0.079 0.000 0.895 300 A HN 0.870 nan 8.150 nan 0.000 0.508 301 K N 0.051 120.364 120.400 -0.145 0.000 3.610 301 K HA -0.142 4.186 4.320 0.013 0.000 0.283 301 K C -0.037 176.527 176.600 -0.061 0.000 1.210 301 K CA 1.625 57.725 56.287 -0.312 0.000 1.026 301 K CB -2.233 29.963 32.500 -0.506 0.000 1.295 301 K HN 0.903 nan 8.250 nan 0.000 0.468 302 D N 0.658 121.129 120.400 0.117 0.000 2.346 302 D HA 0.210 4.858 4.640 0.013 0.000 0.236 302 D C 0.641 177.059 176.300 0.196 0.000 1.259 302 D CA 0.464 54.595 54.000 0.218 0.000 0.898 302 D CB 0.522 41.539 40.800 0.361 0.000 1.178 302 D HN 0.180 nan 8.370 nan 0.000 0.457 303 I N -0.569 120.115 120.570 0.191 0.000 2.769 303 I HA 0.800 4.978 4.170 0.013 0.000 0.298 303 I C -1.652 174.613 176.117 0.246 0.000 1.128 303 I CA -0.751 60.618 61.300 0.116 0.000 1.031 303 I CB 1.158 39.209 38.000 0.084 0.000 1.235 303 I HN 0.458 nan 8.210 nan 0.000 0.423 304 F N 4.186 124.251 119.950 0.193 0.000 2.668 304 F HA 0.846 5.381 4.527 0.014 0.000 0.309 304 F C -1.011 174.882 175.800 0.155 0.000 1.117 304 F CA -1.146 56.944 58.000 0.149 0.000 0.951 304 F CB 1.130 40.140 39.000 0.017 0.000 1.323 304 F HN 0.732 nan 8.300 nan 0.000 0.451 305 V N 2.346 122.455 119.914 0.325 0.000 2.448 305 V HA 0.786 4.914 4.120 0.013 0.000 0.295 305 V C -1.507 174.726 176.094 0.232 0.000 1.025 305 V CA -0.647 61.782 62.300 0.215 0.000 0.859 305 V CB 1.608 33.520 31.823 0.148 0.000 0.988 305 V HN 0.804 nan 8.190 nan 0.000 0.431 306 V N 9.358 129.414 119.914 0.237 0.000 2.294 306 V HA 0.425 4.553 4.120 0.013 0.000 0.272 306 V C -2.138 173.974 176.094 0.029 0.000 1.027 306 V CA -1.660 60.743 62.300 0.171 0.000 0.823 306 V CB 1.071 33.046 31.823 0.254 0.000 1.030 306 V HN 0.856 nan 8.190 nan 0.000 0.457 307 P HA 0.155 nan 4.420 nan 0.000 0.272 307 P C 0.379 177.544 177.300 -0.225 0.000 1.230 307 P CA -0.109 62.834 63.100 -0.263 0.000 0.788 307 P CB 0.218 31.610 31.700 -0.513 0.000 0.949 308 T N 1.921 116.441 114.554 -0.058 0.000 2.923 308 T HA -0.186 4.172 4.350 0.013 0.000 0.320 308 T C 0.559 175.433 174.700 0.291 0.000 1.074 308 T CA 0.503 62.678 62.100 0.124 0.000 1.131 308 T CB -0.435 68.525 68.868 0.154 0.000 1.058 308 T HN 0.573 nan 8.240 nan 0.000 0.535 309 W N 1.887 123.243 121.300 0.093 0.000 4.733 309 W HA -0.265 4.403 4.660 0.012 0.000 0.328 309 W C -0.129 176.557 176.519 0.279 0.000 1.178 309 W CA 0.657 58.092 57.345 0.150 0.000 0.813 309 W CB -1.619 27.903 29.460 0.104 0.000 2.233 309 W HN 0.811 nan 8.180 nan 0.000 1.563 310 H N 0.037 119.124 119.070 0.029 0.000 2.620 310 H HA 0.354 4.918 4.556 0.013 0.000 0.313 310 H C 1.212 176.480 175.328 -0.100 0.000 1.075 310 H CA -0.090 55.943 56.048 -0.026 0.000 1.397 310 H CB 0.619 30.399 29.762 0.029 0.000 1.446 310 H HN 0.027 nan 8.280 nan 0.000 0.493 311 G N 2.048 110.817 108.800 -0.051 0.000 2.491 311 G HA2 0.271 4.239 3.960 0.013 0.000 0.238 311 G HA3 0.271 4.239 3.960 0.013 0.000 0.238 311 G C -0.521 174.328 174.900 -0.084 0.000 1.277 311 G CA -0.222 44.815 45.100 -0.104 0.000 0.851 311 G HN 0.439 nan 8.290 nan 0.000 0.573 312 V N 1.376 121.220 119.914 -0.117 0.000 2.888 312 V HA 0.840 4.968 4.120 0.013 0.000 0.309 312 V C -0.308 175.550 176.094 -0.393 0.000 1.114 312 V CA 0.110 62.256 62.300 -0.257 0.000 0.940 312 V CB 2.322 34.009 31.823 -0.228 0.000 1.021 312 V HN 1.521 nan 8.190 nan 0.000 0.426 313 S N 5.136 120.452 115.700 -0.640 0.000 2.588 313 S HA 0.868 5.346 4.470 0.013 0.000 0.269 313 S C -1.438 172.708 174.600 -0.757 0.000 1.157 313 S CA -0.661 57.179 58.200 -0.599 0.000 0.824 313 S CB 1.896 64.927 63.200 -0.280 0.000 1.126 313 S HN 0.601 nan 8.310 nan 0.000 0.464 314 F N -0.224 119.708 119.950 -0.031 0.000 2.629 314 F HA 0.754 5.289 4.527 0.013 0.000 0.316 314 F C -0.736 175.030 175.800 -0.056 0.000 1.081 314 F CA -0.696 57.321 58.000 0.028 0.000 0.954 314 F CB 2.258 41.361 39.000 0.172 0.000 1.337 314 F HN 0.501 nan 8.300 nan 0.000 0.474 315 Q N 0.723 120.644 119.800 0.201 0.000 2.483 315 Q HA 0.370 4.718 4.340 0.013 0.000 0.245 315 Q C -0.778 175.289 176.000 0.112 0.000 0.902 315 Q CA -0.725 55.116 55.803 0.063 0.000 0.767 315 Q CB 1.877 30.602 28.738 -0.023 0.000 1.341 315 Q HN 0.669 nan 8.270 nan 0.000 0.453 316 T N -2.412 112.242 114.554 0.167 0.000 2.875 316 T HA 0.433 4.791 4.350 0.013 0.000 0.284 316 T C 1.049 175.789 174.700 0.067 0.000 0.995 316 T CA -0.104 62.080 62.100 0.139 0.000 1.060 316 T CB 1.532 70.546 68.868 0.244 0.000 0.967 316 T HN 0.564 nan 8.240 nan 0.000 0.476 317 T N -0.217 114.344 114.554 0.012 0.000 3.065 317 T HA 0.192 4.550 4.350 0.013 0.000 0.252 317 T C 0.445 175.170 174.700 0.042 0.000 1.099 317 T CA 0.014 62.122 62.100 0.014 0.000 1.063 317 T CB -0.005 68.851 68.868 -0.019 0.000 0.948 317 T HN 0.566 nan 8.240 nan 0.000 0.506 318 Q N 0.848 120.689 119.800 0.067 0.000 2.495 318 Q HA 0.398 4.746 4.340 0.013 0.000 0.287 318 Q C -1.649 174.422 176.000 0.118 0.000 1.078 318 Q CA -0.635 55.218 55.803 0.084 0.000 0.793 318 Q CB 1.783 30.569 28.738 0.080 0.000 1.459 318 Q HN 0.330 nan 8.270 nan 0.000 0.422 319 D N 0.559 121.027 120.400 0.112 0.000 2.417 319 D HA 0.219 4.867 4.640 0.013 0.000 0.250 319 D C -0.599 175.787 176.300 0.144 0.000 1.166 319 D CA 0.879 54.951 54.000 0.120 0.000 0.881 319 D CB 0.617 41.477 40.800 0.101 0.000 1.164 319 D HN 0.122 nan 8.370 nan 0.000 0.467 320 S N 0.980 116.775 115.700 0.160 0.000 2.532 320 S HA 0.657 5.135 4.470 0.013 0.000 0.301 320 S C -0.785 173.896 174.600 0.134 0.000 1.083 320 S CA -0.811 57.502 58.200 0.189 0.000 1.025 320 S CB 1.609 64.978 63.200 0.282 0.000 1.056 320 S HN 0.177 nan 8.310 nan 0.000 0.494 321 V N 3.768 123.766 119.914 0.140 0.000 2.525 321 V HA 0.492 4.620 4.120 0.013 0.000 0.299 321 V C -1.334 174.823 176.094 0.105 0.000 1.034 321 V CA -0.667 61.719 62.300 0.145 0.000 0.863 321 V CB 1.429 33.399 31.823 0.244 0.000 0.999 321 V HN 0.593 nan 8.190 nan 0.000 0.423 322 L N 5.023 126.289 121.223 0.072 0.000 2.313 322 L HA 0.581 4.929 4.340 0.013 0.000 0.283 322 L C -0.631 176.284 176.870 0.075 0.000 1.013 322 L CA -0.275 54.586 54.840 0.035 0.000 0.816 322 L CB 1.402 43.482 42.059 0.034 0.000 1.236 322 L HN 0.616 nan 8.230 nan 0.000 0.419 323 F N 3.537 123.395 119.950 -0.154 0.000 2.394 323 F HA 0.695 5.230 4.527 0.012 0.000 0.340 323 F C 0.164 175.822 175.800 -0.237 0.000 1.105 323 F CA -0.182 57.644 58.000 -0.290 0.000 1.124 323 F CB 1.196 39.650 39.000 -0.910 0.000 1.145 323 F HN 0.572 nan 8.300 nan 0.000 0.505 324 S N 5.669 120.786 115.700 -0.972 0.000 2.579 324 S HA 0.850 5.328 4.470 0.013 0.000 0.272 324 S C -1.176 173.029 174.600 -0.659 0.000 1.141 324 S CA -0.791 56.875 58.200 -0.889 0.000 0.843 324 S CB 1.889 64.497 63.200 -0.985 0.000 1.122 324 S HN 0.834 nan 8.310 nan 0.000 0.468 325 F N -0.950 118.655 119.950 -0.575 0.000 2.645 325 F HA 0.939 5.473 4.527 0.013 0.000 0.310 325 F C -0.475 175.235 175.800 -0.150 0.000 1.102 325 F CA -0.550 57.278 58.000 -0.287 0.000 0.952 325 F CB 1.386 40.224 39.000 -0.268 0.000 1.326 325 F HN 1.024 nan 8.300 nan 0.000 0.456 326 S N -0.824 114.954 115.700 0.130 0.000 2.727 326 S HA 0.348 4.826 4.470 0.013 0.000 0.278 326 S C -1.104 173.550 174.600 0.091 0.000 1.186 326 S CA -0.380 57.844 58.200 0.039 0.000 0.836 326 S CB 1.190 64.383 63.200 -0.012 0.000 1.186 326 S HN 0.820 nan 8.310 nan 0.000 0.499 327 D N -0.389 120.041 120.400 0.051 0.000 2.400 327 D HA 0.104 4.752 4.640 0.013 0.000 0.243 327 D C 1.202 177.478 176.300 -0.040 0.000 1.184 327 D CA -0.311 53.699 54.000 0.016 0.000 0.853 327 D CB -0.295 40.526 40.800 0.035 0.000 0.944 327 D HN 0.548 nan 8.370 nan 0.000 0.501 328 R N 0.640 121.095 120.500 -0.075 0.000 2.113 328 R HA -0.146 4.202 4.340 0.013 0.000 0.244 328 R C -0.715 175.401 176.300 -0.306 0.000 1.142 328 R CA 1.666 57.665 56.100 -0.168 0.000 0.953 328 R CB -0.945 29.232 30.300 -0.205 0.000 0.860 328 R HN 0.236 nan 8.270 nan 0.000 0.438 329 P HA -0.156 nan 4.420 nan 0.000 0.218 329 P C 1.390 178.582 177.300 -0.180 0.000 1.148 329 P CA 1.513 64.308 63.100 -0.510 0.000 0.822 329 P CB -0.168 31.142 31.700 -0.650 0.000 0.784 330 V N -2.180 117.667 119.914 -0.111 0.000 2.591 330 V HA -0.171 3.957 4.120 0.013 0.000 0.249 330 V C 2.004 178.099 176.094 0.001 0.000 1.053 330 V CA 1.418 63.698 62.300 -0.033 0.000 1.068 330 V CB -1.353 30.464 31.823 -0.011 0.000 0.689 330 V HN 0.056 nan 8.190 nan 0.000 0.462 331 Q N 0.231 120.040 119.800 0.014 0.000 2.123 331 Q HA -0.137 4.211 4.340 0.013 0.000 0.199 331 Q C 2.281 178.340 176.000 0.098 0.000 0.966 331 Q CA 1.925 57.773 55.803 0.075 0.000 0.845 331 Q CB -0.123 28.702 28.738 0.144 0.000 0.907 331 Q HN 0.752 nan 8.270 nan 0.000 0.439 332 E N 0.675 120.911 120.200 0.060 0.000 2.107 332 E HA -0.121 4.237 4.350 0.013 0.000 0.191 332 E C 1.981 178.622 176.600 0.067 0.000 0.982 332 E CA 0.699 57.147 56.400 0.081 0.000 0.809 332 E CB -0.037 29.687 29.700 0.040 0.000 0.756 332 E HN 0.317 nan 8.360 nan 0.000 0.459 333 A N 1.345 124.191 122.820 0.043 0.000 1.883 333 A HA -0.121 4.207 4.320 0.013 0.000 0.217 333 A C 1.231 178.839 177.584 0.041 0.000 1.186 333 A CA 0.895 52.957 52.037 0.042 0.000 0.624 333 A CB -0.588 18.430 19.000 0.029 0.000 0.822 333 A HN 0.101 nan 8.150 nan 0.000 0.444 334 L N -0.433 120.813 121.223 0.039 0.000 2.371 334 L HA 0.404 4.752 4.340 0.013 0.000 0.272 334 L C 1.117 178.018 176.870 0.051 0.000 1.124 334 L CA -0.191 54.671 54.840 0.036 0.000 0.816 334 L CB 0.851 42.929 42.059 0.030 0.000 1.129 334 L HN 0.260 nan 8.230 nan 0.000 0.448 335 G N 3.622 112.448 108.800 0.043 0.000 3.455 335 G HA2 0.335 4.303 3.960 0.013 0.000 0.250 335 G HA3 0.335 4.303 3.960 0.013 0.000 0.250 335 G C 0.715 175.650 174.900 0.057 0.000 1.071 335 G CA -0.222 44.912 45.100 0.057 0.000 1.812 335 G HN 0.603 nan 8.290 nan 0.000 0.643 336 L N -0.538 120.729 121.223 0.074 0.000 2.638 336 L HA 0.355 4.703 4.340 0.013 0.000 0.232 336 L C 0.873 177.790 176.870 0.078 0.000 1.099 336 L CA -0.536 54.333 54.840 0.048 0.000 0.883 336 L CB 0.030 42.110 42.059 0.036 0.000 1.136 336 L HN 0.310 nan 8.230 nan 0.000 0.492 337 F N 2.274 122.232 119.950 0.013 0.000 2.563 337 F HA 0.283 4.819 4.527 0.015 0.000 0.363 337 F C 0.522 176.344 175.800 0.037 0.000 1.123 337 F CA 0.093 58.111 58.000 0.032 0.000 1.307 337 F CB 0.364 39.391 39.000 0.045 0.000 1.115 337 F HN -0.111 nan 8.300 nan 0.000 0.592 338 R N 4.157 124.041 120.500 -1.026 0.000 2.536 338 R HA 0.307 4.655 4.340 0.013 0.000 0.269 338 R C -1.858 174.040 176.300 -0.669 0.000 1.113 338 R CA -0.664 55.035 56.100 -0.669 0.000 0.948 338 R CB 1.363 31.474 30.300 -0.315 0.000 1.237 338 R HN 0.805 nan 8.270 nan 0.000 0.441 339 E N 2.892 122.842 120.200 -0.417 0.000 2.288 339 E HA 0.774 5.132 4.350 0.013 0.000 0.268 339 E C -1.566 174.935 176.600 -0.166 0.000 0.885 339 E CA -1.262 55.011 56.400 -0.213 0.000 0.767 339 E CB 2.308 31.914 29.700 -0.157 0.000 1.220 339 E HN 0.494 nan 8.360 nan 0.000 0.427 340 A N 3.019 125.631 122.820 -0.347 0.000 2.330 340 A HA 0.564 4.891 4.320 0.013 0.000 0.313 340 A C -0.721 176.393 177.584 -0.783 0.000 1.124 340 A CA -0.919 50.765 52.037 -0.589 0.000 0.774 340 A CB 0.848 19.371 19.000 -0.794 0.000 1.198 340 A HN 0.617 nan 8.150 nan 0.000 0.465 341 R N 2.417 122.436 120.500 -0.802 0.000 2.272 341 R HA 0.440 4.788 4.340 0.013 0.000 0.323 341 R C -1.237 174.729 176.300 -0.557 0.000 1.002 341 R CA -0.218 55.316 56.100 -0.944 0.000 0.900 341 R CB 0.787 30.227 30.300 -1.434 0.000 1.151 341 R HN 0.748 nan 8.270 nan 0.000 0.507 342 Y N 0.000 120.398 120.300 0.164 0.000 2.660 342 Y HA 0.000 4.558 4.550 0.014 0.000 0.201 342 Y CA 0.000 58.273 58.100 0.288 0.000 1.940 342 Y CB 0.000 38.551 38.460 0.151 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758