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_A DATA FIRST_RESID 35 DATA SEQUENCE TPNANCAPAY WNYQEIRPLX XXXXXXXXXX XXXXXXLVLE NPALRGQSSI DATA SEQUENCE TATLYAGLQL IXPGEVAPSH RHNQSALRFI VEGKGAFTAV DGERTPXNEG DATA SEQUENCE DFILTPQWRW HDHGNPGDEP VIWLDGLDLP LVNILGCGFA EDYPXXQQPV DATA SEQUENCE TRKEGDYLPR YAANXLPLRH QTGNSSPIFN YRYDRSREVL HDLTRLGDAD DATA SEQUENCE EWDGYKXRYV NPVTGGYPXP SXGAFLQLLP KGFASRVART TDSTIYHVVE DATA SEQUENCE GSGQVIIGNE TFSFSAKDIF VVPTWHGVSF QTTQDSVLFS FSDRPVQEAL DATA SEQUENCE GLFREARY 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 35 T HA 0.000 nan 4.350 nan 0.000 0.228 35 T C 0.000 174.645 174.700 -0.091 0.000 1.109 35 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 35 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 36 P HA 0.410 nan 4.420 nan 0.000 0.300 36 P C -0.088 177.149 177.300 -0.106 0.000 1.294 36 P CA -0.306 62.646 63.100 -0.248 0.000 0.757 36 P CB 0.518 32.031 31.700 -0.313 0.000 1.377 37 N N -1.937 116.726 118.700 -0.061 0.000 3.585 37 N HA 0.420 5.163 4.740 0.005 0.000 0.298 37 N C -1.640 173.931 175.510 0.102 0.000 1.392 37 N CA 0.374 53.440 53.050 0.026 0.000 0.683 37 N CB 1.115 39.607 38.487 0.008 0.000 3.422 37 N HN 0.738 nan 8.380 nan 0.000 0.473 38 A N 0.359 123.234 122.820 0.092 0.000 2.435 38 A HA 0.120 4.443 4.320 0.005 0.000 0.686 38 A C -2.040 175.617 177.584 0.122 0.000 0.138 38 A CA -0.512 51.585 52.037 0.101 0.000 0.025 38 A CB -1.268 17.810 19.000 0.129 0.000 3.973 38 A HN 0.679 nan 8.150 nan 0.000 0.548 39 N N 0.242 118.990 118.700 0.080 0.000 2.616 39 N HA 0.500 5.243 4.740 0.005 0.000 0.281 39 N C -0.030 175.504 175.510 0.040 0.000 1.145 39 N CA 0.184 53.275 53.050 0.067 0.000 0.919 39 N CB 1.250 39.779 38.487 0.070 0.000 1.509 39 N HN 1.781 nan 8.380 nan 0.000 0.537 40 C N -0.022 119.288 119.300 0.016 0.000 3.911 40 C HA 0.780 5.243 4.460 0.005 0.000 0.318 40 C C 0.687 175.688 174.990 0.018 0.000 1.643 40 C CA 0.027 59.059 59.018 0.023 0.000 1.845 40 C CB -1.000 26.754 27.740 0.024 0.000 2.981 40 C HN 0.972 nan 8.230 nan 0.000 0.656 41 A N 1.211 124.028 122.820 -0.005 0.000 2.433 41 A HA 0.132 4.455 4.320 0.005 0.000 0.685 41 A C -2.564 175.020 177.584 0.001 0.000 0.139 41 A CA 0.185 52.223 52.037 0.003 0.000 0.035 41 A CB -1.987 17.035 19.000 0.036 0.000 3.969 41 A HN 0.503 nan 8.150 nan 0.000 0.547 42 P HA 0.459 nan 4.420 nan 0.000 0.266 42 P C 0.121 177.488 177.300 0.111 0.000 1.195 42 P CA 0.914 64.088 63.100 0.123 0.000 0.768 42 P CB 0.953 32.784 31.700 0.218 0.000 0.838 43 A N 2.485 125.332 122.820 0.046 0.000 2.587 43 A HA 0.746 5.069 4.320 0.005 0.000 0.293 43 A C -2.040 175.298 177.584 -0.411 0.000 1.087 43 A CA -0.451 51.414 52.037 -0.286 0.000 0.692 43 A CB 1.346 20.046 19.000 -0.500 0.000 1.291 43 A HN 0.482 nan 8.150 nan 0.000 0.407 44 Y N 0.085 119.815 120.300 -0.950 0.000 2.513 44 Y HA 0.683 5.236 4.550 0.005 0.000 0.340 44 Y C -1.988 173.536 175.900 -0.627 0.000 1.055 44 Y CA -1.104 56.563 58.100 -0.721 0.000 1.020 44 Y CB 1.549 39.238 38.460 -1.286 0.000 1.301 44 Y HN 0.700 nan 8.280 nan 0.000 0.453 45 W N 5.431 126.281 121.300 -0.750 0.000 2.957 45 W HA 0.248 4.910 4.660 0.004 0.000 0.336 45 W C -0.923 175.129 176.519 -0.779 0.000 1.087 45 W CA -0.941 56.064 57.345 -0.566 0.000 1.235 45 W CB 2.197 31.500 29.460 -0.262 0.000 1.399 45 W HN 0.524 nan 8.180 nan 0.000 0.480 46 N N 2.419 120.949 118.700 -0.284 0.000 2.434 46 N HA -0.004 4.739 4.740 0.005 0.000 0.272 46 N C 0.476 176.063 175.510 0.128 0.000 1.040 46 N CA 0.009 53.030 53.050 -0.049 0.000 0.956 46 N CB 0.946 39.536 38.487 0.172 0.000 1.108 46 N HN 0.427 nan 8.380 nan 0.000 0.481 47 Y N 3.477 123.817 120.300 0.066 0.000 2.165 47 Y HA -0.185 4.368 4.550 0.005 0.000 0.286 47 Y C 1.868 177.808 175.900 0.067 0.000 1.155 47 Y CA 1.763 59.905 58.100 0.070 0.000 1.164 47 Y CB 0.229 38.752 38.460 0.106 0.000 0.978 47 Y HN 0.588 nan 8.280 nan 0.000 0.513 48 Q N 0.690 120.537 119.800 0.078 0.000 2.124 48 Q HA -0.182 4.161 4.340 0.005 0.000 0.202 48 Q C 0.569 176.554 176.000 -0.025 0.000 0.977 48 Q CA 1.815 57.621 55.803 0.004 0.000 0.850 48 Q CB -0.754 28.029 28.738 0.076 0.000 0.901 48 Q HN 0.765 nan 8.270 nan 0.000 0.429 49 E N -0.219 119.994 120.200 0.020 0.000 2.280 49 E HA 0.326 4.679 4.350 0.005 0.000 0.279 49 E C 0.499 177.107 176.600 0.013 0.000 1.325 49 E CA -0.096 56.318 56.400 0.024 0.000 1.486 49 E CB 0.081 29.821 29.700 0.066 0.000 1.466 49 E HN 0.034 nan 8.360 nan 0.000 0.473 50 I N -0.580 119.957 120.570 -0.055 0.000 5.480 50 I HA -0.106 4.067 4.170 0.005 0.000 0.342 50 I C 1.643 177.658 176.117 -0.169 0.000 0.876 50 I CA 0.095 61.357 61.300 -0.064 0.000 1.721 50 I CB -0.333 37.663 38.000 -0.006 0.000 2.620 50 I HN 0.372 nan 8.210 nan 0.000 0.870 51 R N 1.638 121.934 120.500 -0.340 0.000 2.134 51 R HA -0.115 4.228 4.340 0.005 0.000 0.248 51 R C -1.332 174.845 176.300 -0.206 0.000 1.143 51 R CA 2.261 58.110 56.100 -0.419 0.000 0.957 51 R CB -2.078 27.890 30.300 -0.555 0.000 0.867 51 R HN 0.485 nan 8.270 nan 0.000 0.441 52 P HA -0.025 nan 4.420 nan 0.000 0.219 52 P C -0.527 176.731 177.300 -0.069 0.000 1.501 52 P CA 0.619 63.669 63.100 -0.082 0.000 1.124 52 P CB -0.545 31.123 31.700 -0.054 0.000 1.848 72 V N 3.576 123.434 119.914 -0.094 0.000 2.357 72 V HA 0.475 4.598 4.120 0.005 0.000 0.281 72 V C -0.237 175.764 176.094 -0.156 0.000 1.015 72 V CA -0.649 61.587 62.300 -0.106 0.000 0.827 72 V CB 1.248 32.990 31.823 -0.133 0.000 1.018 72 V HN 0.507 nan 8.190 nan 0.000 0.432 73 L N 4.985 126.138 121.223 -0.116 0.000 2.453 73 L HA 0.364 4.707 4.340 0.005 0.000 0.272 73 L C 0.751 177.465 176.870 -0.260 0.000 1.182 73 L CA 0.596 55.309 54.840 -0.212 0.000 0.858 73 L CB 0.087 42.104 42.059 -0.071 0.000 1.120 73 L HN 0.793 nan 8.230 nan 0.000 0.474 74 E N 2.218 122.157 120.200 -0.434 0.000 2.222 74 E HA 0.559 4.912 4.350 0.005 0.000 0.267 74 E C -1.396 175.102 176.600 -0.170 0.000 0.884 74 E CA -0.957 55.203 56.400 -0.399 0.000 0.764 74 E CB 1.847 30.837 29.700 -1.183 0.000 1.169 74 E HN 0.478 nan 8.360 nan 0.000 0.413 75 N N 2.887 121.715 118.700 0.213 0.000 2.292 75 N HA 0.353 5.096 4.740 0.005 0.000 0.303 75 N C -2.039 173.693 175.510 0.370 0.000 1.140 75 N CA -1.854 51.325 53.050 0.215 0.000 0.788 75 N CB 1.471 40.042 38.487 0.140 0.000 1.361 75 N HN 0.308 nan 8.380 nan 0.000 0.489 76 P HA 0.152 nan 4.420 nan 0.000 0.213 76 P C -0.185 177.148 177.300 0.055 0.000 1.176 76 P CA 1.244 64.421 63.100 0.128 0.000 0.894 76 P CB 0.542 32.303 31.700 0.102 0.000 0.771 77 A N -1.540 121.318 122.820 0.065 0.000 2.331 77 A HA 0.348 4.671 4.320 0.005 0.000 0.222 77 A C 0.194 177.809 177.584 0.052 0.000 2.613 77 A CA -0.262 51.804 52.037 0.048 0.000 1.791 77 A CB -1.004 18.020 19.000 0.040 0.000 0.519 77 A HN 0.102 nan 8.150 nan 0.000 0.763 78 L N -0.043 121.217 121.223 0.061 0.000 3.410 78 L HA 0.273 4.616 4.340 0.005 0.000 0.309 78 L C 0.522 177.428 176.870 0.060 0.000 1.254 78 L CA -0.641 54.234 54.840 0.058 0.000 1.048 78 L CB 0.351 42.449 42.059 0.065 0.000 1.442 78 L HN 0.418 nan 8.230 nan 0.000 0.615 79 R N 1.136 121.673 120.500 0.062 0.000 2.652 79 R HA -0.087 4.256 4.340 0.005 0.000 0.266 79 R C 1.352 177.683 176.300 0.052 0.000 0.866 79 R CA 1.242 57.378 56.100 0.060 0.000 1.107 79 R CB -0.238 30.093 30.300 0.051 0.000 0.884 79 R HN 0.486 nan 8.270 nan 0.000 0.421 80 G N 1.988 110.820 108.800 0.054 0.000 2.217 80 G HA2 -0.330 3.633 3.960 0.005 0.000 0.246 80 G HA3 -0.330 3.633 3.960 0.005 0.000 0.246 80 G C 0.605 175.536 174.900 0.052 0.000 0.990 80 G CA 0.300 45.429 45.100 0.048 0.000 0.627 80 G HN 0.634 nan 8.290 nan 0.000 0.522 81 Q N -0.089 119.747 119.800 0.060 0.000 2.247 81 Q HA 0.437 4.780 4.340 0.005 0.000 0.204 81 Q C 1.217 177.268 176.000 0.086 0.000 0.872 81 Q CA 0.460 56.301 55.803 0.063 0.000 0.951 81 Q CB 0.474 29.247 28.738 0.059 0.000 1.099 81 Q HN 0.444 nan 8.270 nan 0.000 0.501 82 S N 1.374 117.130 115.700 0.093 0.000 3.427 82 S HA -0.166 4.307 4.470 0.005 0.000 0.373 82 S C -0.407 174.293 174.600 0.167 0.000 0.973 82 S CA 0.914 59.194 58.200 0.132 0.000 1.218 82 S CB -1.247 62.053 63.200 0.165 0.000 0.912 82 S HN 0.581 nan 8.310 nan 0.000 0.483 83 S N -1.310 114.443 115.700 0.089 0.000 2.543 83 S HA 0.655 5.128 4.470 0.005 0.000 0.271 83 S C 0.351 174.973 174.600 0.036 0.000 1.148 83 S CA -0.327 57.922 58.200 0.082 0.000 0.914 83 S CB 1.822 65.089 63.200 0.111 0.000 1.096 83 S HN 0.425 nan 8.310 nan 0.000 0.471 84 I N 1.304 121.872 120.570 -0.002 0.000 2.703 84 I HA 0.272 4.445 4.170 0.005 0.000 0.259 84 I C 0.882 177.032 176.117 0.056 0.000 1.151 84 I CA 1.858 63.164 61.300 0.010 0.000 1.470 84 I CB -0.224 37.725 38.000 -0.085 0.000 1.112 84 I HN 1.021 nan 8.210 nan 0.000 0.437 85 T N -1.877 112.702 114.554 0.043 0.000 2.831 85 T HA 0.667 5.020 4.350 0.005 0.000 0.287 85 T C 1.128 175.861 174.700 0.054 0.000 1.070 85 T CA 0.122 62.247 62.100 0.041 0.000 1.010 85 T CB 1.570 70.446 68.868 0.014 0.000 1.264 85 T HN 0.255 nan 8.240 nan 0.000 0.532 86 A N 0.171 123.020 122.820 0.047 0.000 2.015 86 A HA 0.025 4.348 4.320 0.005 0.000 0.219 86 A C 2.080 179.696 177.584 0.054 0.000 1.163 86 A CA 2.461 54.528 52.037 0.050 0.000 0.646 86 A CB -1.030 17.996 19.000 0.043 0.000 0.806 86 A HN 0.924 nan 8.150 nan 0.000 0.448 87 T N -3.563 111.025 114.554 0.057 0.000 3.000 87 T HA 0.476 4.829 4.350 0.005 0.000 0.248 87 T C 0.466 175.222 174.700 0.093 0.000 1.034 87 T CA -0.127 62.012 62.100 0.065 0.000 1.060 87 T CB -0.152 68.749 68.868 0.055 0.000 0.983 87 T HN 0.159 nan 8.240 nan 0.000 0.482 88 L N 1.239 122.526 121.223 0.107 0.000 2.334 88 L HA 0.660 5.003 4.340 0.005 0.000 0.273 88 L C -1.013 175.975 176.870 0.196 0.000 1.013 88 L CA -1.593 53.346 54.840 0.165 0.000 0.816 88 L CB 1.700 43.861 42.059 0.170 0.000 1.278 88 L HN 0.191 nan 8.230 nan 0.000 0.431 89 Y N 2.080 122.444 120.300 0.107 0.000 2.429 89 Y HA 0.795 5.348 4.550 0.004 0.000 0.342 89 Y C -0.810 175.160 175.900 0.118 0.000 1.004 89 Y CA -0.965 57.183 58.100 0.081 0.000 1.075 89 Y CB 1.852 40.344 38.460 0.053 0.000 1.214 89 Y HN 0.633 nan 8.280 nan 0.000 0.455 90 A N 3.000 125.401 122.820 -0.697 0.000 2.574 90 A HA 0.887 5.210 4.320 0.005 0.000 0.297 90 A C -0.948 176.130 177.584 -0.843 0.000 1.062 90 A CA -0.181 51.600 52.037 -0.427 0.000 0.686 90 A CB 1.355 20.276 19.000 -0.131 0.000 1.285 90 A HN 1.535 nan 8.150 nan 0.000 0.403 91 G N -0.268 108.305 108.800 -0.379 0.000 2.673 91 G HA2 0.583 4.546 3.960 0.005 0.000 0.292 91 G HA3 0.583 4.546 3.960 0.005 0.000 0.292 91 G C -2.143 172.666 174.900 -0.152 0.000 1.450 91 G CA -0.614 44.316 45.100 -0.283 0.000 0.837 91 G HN 0.701 nan 8.290 nan 0.000 0.505 92 L N 1.077 122.190 121.223 -0.184 0.000 2.260 92 L HA 0.512 4.855 4.340 0.005 0.000 0.289 92 L C 0.480 177.203 176.870 -0.246 0.000 1.057 92 L CA -0.274 54.462 54.840 -0.173 0.000 0.811 92 L CB 1.348 43.328 42.059 -0.133 0.000 1.184 92 L HN 0.659 nan 8.230 nan 0.000 0.429 93 Q N 3.054 122.570 119.800 -0.473 0.000 2.226 93 Q HA 0.699 5.042 4.340 0.005 0.000 0.256 93 Q C -1.544 173.957 176.000 -0.833 0.000 0.962 93 Q CA -0.608 54.756 55.803 -0.732 0.000 0.887 93 Q CB 1.770 29.825 28.738 -1.139 0.000 1.282 93 Q HN 0.627 nan 8.270 nan 0.000 0.449 94 L N 4.199 125.060 121.223 -0.603 0.000 2.438 94 L HA 0.665 5.008 4.340 0.005 0.000 0.270 94 L C -1.251 175.424 176.870 -0.324 0.000 0.972 94 L CA -0.582 54.028 54.840 -0.384 0.000 0.831 94 L CB 1.806 43.745 42.059 -0.200 0.000 1.273 94 L HN 0.699 nan 8.230 nan 0.000 0.405 98 G N 0.939 109.756 108.800 0.028 0.000 2.194 98 G HA2 -0.190 3.772 3.960 0.005 0.000 0.236 98 G HA3 -0.190 3.772 3.960 0.005 0.000 0.236 98 G C 0.013 174.925 174.900 0.020 0.000 0.987 98 G CA -0.033 45.081 45.100 0.024 0.000 0.635 98 G HN 0.651 nan 8.290 nan 0.000 0.520 99 E N -0.012 120.201 120.200 0.022 0.000 2.283 99 E HA 0.554 4.907 4.350 0.005 0.000 0.278 99 E C -0.321 176.279 176.600 -0.000 0.000 1.027 99 E CA -0.332 56.078 56.400 0.018 0.000 0.843 99 E CB 1.986 31.706 29.700 0.034 0.000 1.062 99 E HN 0.137 nan 8.360 nan 0.000 0.401 100 V N 2.577 122.473 119.914 -0.030 0.000 2.531 100 V HA 0.507 4.630 4.120 0.005 0.000 0.301 100 V C -0.478 175.521 176.094 -0.159 0.000 1.034 100 V CA -0.857 61.387 62.300 -0.093 0.000 0.865 100 V CB 1.725 33.519 31.823 -0.050 0.000 0.995 100 V HN 0.772 nan 8.190 nan 0.000 0.424 101 A N 7.911 130.522 122.820 -0.347 0.000 2.289 101 A HA 0.814 5.137 4.320 0.005 0.000 0.298 101 A C -2.207 175.189 177.584 -0.314 0.000 1.208 101 A CA -1.537 50.275 52.037 -0.375 0.000 0.845 101 A CB 0.360 18.937 19.000 -0.705 0.000 1.125 101 A HN 0.602 nan 8.150 nan 0.000 0.517 102 P HA 0.064 nan 4.420 nan 0.000 0.269 102 P C -0.173 176.984 177.300 -0.240 0.000 1.217 102 P CA 0.003 63.005 63.100 -0.164 0.000 0.783 102 P CB 0.471 32.121 31.700 -0.082 0.000 0.898 103 S N 0.948 116.518 115.700 -0.217 0.000 2.549 103 S HA 0.261 4.734 4.470 0.005 0.000 0.279 103 S C 0.353 174.888 174.600 -0.108 0.000 1.321 103 S CA -0.252 57.788 58.200 -0.266 0.000 1.054 103 S CB -0.344 62.609 63.200 -0.412 0.000 0.899 103 S HN 0.705 nan 8.310 nan 0.000 0.497 104 H N 0.654 119.672 119.070 -0.087 0.000 2.933 104 H HA 0.749 5.309 4.556 0.005 0.000 0.310 104 H C -0.881 174.417 175.328 -0.050 0.000 1.351 104 H CA -1.362 54.729 56.048 0.071 0.000 1.137 104 H CB 1.465 31.241 29.762 0.023 0.000 1.853 104 H HN 0.604 nan 8.280 nan 0.000 0.539 105 R N 0.508 121.144 120.500 0.227 0.000 2.707 105 R HA 0.394 4.737 4.340 0.005 0.000 0.272 105 R C -2.027 174.260 176.300 -0.022 0.000 1.011 105 R CA -0.617 55.359 56.100 -0.208 0.000 0.893 105 R CB 2.359 32.048 30.300 -1.018 0.000 1.233 105 R HN 1.021 nan 8.270 nan 0.000 0.464 106 H N -0.840 118.357 119.070 0.213 0.000 3.094 106 H HA 0.154 4.713 4.556 0.004 0.000 0.335 106 H C -1.164 174.423 175.328 0.432 0.000 1.254 106 H CA -0.830 55.439 56.048 0.369 0.000 1.240 106 H CB 0.448 30.289 29.762 0.132 0.000 1.936 106 H HN 0.738 nan 8.280 nan 0.000 0.536 107 N N 0.779 119.805 118.700 0.542 0.000 2.434 107 N HA -0.045 4.698 4.740 0.005 0.000 0.196 107 N C -0.677 174.974 175.510 0.235 0.000 1.183 107 N CA -0.434 52.800 53.050 0.306 0.000 0.849 107 N CB 0.274 38.791 38.487 0.049 0.000 0.992 107 N HN 0.405 nan 8.380 nan 0.000 0.460 108 Q N 1.311 121.300 119.800 0.315 0.000 2.293 108 Q HA 0.244 4.587 4.340 0.005 0.000 0.263 108 Q C -0.477 175.673 176.000 0.250 0.000 1.002 108 Q CA 0.014 55.948 55.803 0.217 0.000 0.910 108 Q CB 1.480 30.262 28.738 0.073 0.000 1.185 108 Q HN 0.121 nan 8.270 nan 0.000 0.401 109 S N 1.137 116.915 115.700 0.130 0.000 2.592 109 S HA 0.783 5.256 4.470 0.005 0.000 0.271 109 S C -0.454 174.187 174.600 0.068 0.000 1.326 109 S CA -0.395 57.848 58.200 0.073 0.000 1.024 109 S CB 0.915 64.141 63.200 0.043 0.000 0.921 109 S HN 0.694 nan 8.310 nan 0.000 0.527 110 A N 1.239 124.068 122.820 0.015 0.000 2.594 110 A HA 0.746 5.069 4.320 0.005 0.000 0.295 110 A C -1.570 175.986 177.584 -0.046 0.000 1.071 110 A CA -0.856 51.185 52.037 0.008 0.000 0.685 110 A CB 0.915 19.943 19.000 0.046 0.000 1.285 110 A HN 0.770 nan 8.150 nan 0.000 0.405 111 L N -1.510 119.692 121.223 -0.036 0.000 2.376 111 L HA 0.978 5.321 4.340 0.005 0.000 0.258 111 L C -0.527 176.326 176.870 -0.028 0.000 1.013 111 L CA -0.784 54.037 54.840 -0.032 0.000 0.822 111 L CB 1.902 44.027 42.059 0.109 0.000 1.388 111 L HN 0.637 nan 8.230 nan 0.000 0.413 112 R N 1.628 122.077 120.500 -0.085 0.000 2.502 112 R HA 0.517 4.860 4.340 0.005 0.000 0.298 112 R C -1.837 174.405 176.300 -0.096 0.000 1.018 112 R CA -0.345 55.654 56.100 -0.167 0.000 0.899 112 R CB 2.034 31.901 30.300 -0.722 0.000 1.181 112 R HN 0.617 nan 8.270 nan 0.000 0.444 113 F N 3.629 123.506 119.950 -0.122 0.000 2.404 113 F HA 0.361 4.891 4.527 0.005 0.000 0.354 113 F C 0.197 175.962 175.800 -0.058 0.000 1.122 113 F CA -0.786 57.095 58.000 -0.198 0.000 1.080 113 F CB 0.943 39.735 39.000 -0.346 0.000 1.131 113 F HN 0.214 nan 8.300 nan 0.000 0.471 114 I N 6.959 127.272 120.570 -0.430 0.000 2.533 114 I HA 0.010 4.183 4.170 0.005 0.000 0.284 114 I C 0.843 176.901 176.117 -0.098 0.000 1.109 114 I CA -0.114 61.077 61.300 -0.182 0.000 1.412 114 I CB 0.433 38.279 38.000 -0.258 0.000 1.396 114 I HN 0.700 nan 8.210 nan 0.000 0.543 115 V N 3.774 123.725 119.914 0.062 0.000 2.795 115 V HA 0.123 4.246 4.120 0.005 0.000 0.243 115 V C 0.668 176.753 176.094 -0.015 0.000 1.069 115 V CA 0.993 63.318 62.300 0.042 0.000 1.089 115 V CB -0.448 31.370 31.823 -0.009 0.000 0.756 115 V HN 1.043 nan 8.190 nan 0.000 0.471 116 E N -1.241 118.979 120.200 0.034 0.000 2.393 116 E HA 0.508 4.861 4.350 0.005 0.000 0.282 116 E C -0.482 176.154 176.600 0.061 0.000 1.096 116 E CA -0.309 56.119 56.400 0.046 0.000 0.866 116 E CB 1.332 31.090 29.700 0.097 0.000 1.232 116 E HN 0.510 nan 8.360 nan 0.000 0.431 117 G N 1.200 110.028 108.800 0.046 0.000 2.770 117 G HA2 0.058 4.021 3.960 0.005 0.000 0.686 117 G HA3 0.058 4.021 3.960 0.005 0.000 0.686 117 G C -1.407 173.515 174.900 0.036 0.000 1.180 117 G CA -0.373 44.755 45.100 0.048 0.000 0.767 117 G HN 0.603 nan 8.290 nan 0.000 0.646 118 K N 0.208 120.629 120.400 0.036 0.000 2.340 118 K HA 0.763 5.086 4.320 0.005 0.000 0.244 118 K C 1.196 177.822 176.600 0.044 0.000 0.973 118 K CA 0.186 56.493 56.287 0.032 0.000 0.828 118 K CB 1.621 34.136 32.500 0.026 0.000 1.226 118 K HN 2.237 nan 8.250 nan 0.000 0.437 119 G N 0.227 109.058 108.800 0.052 0.000 2.218 119 G HA2 -0.185 3.778 3.960 0.005 0.000 0.216 119 G HA3 -0.185 3.778 3.960 0.005 0.000 0.216 119 G C -0.065 174.894 174.900 0.098 0.000 0.994 119 G CA 0.020 45.160 45.100 0.068 0.000 0.637 119 G HN 0.835 nan 8.290 nan 0.000 0.505 120 A N -0.041 122.831 122.820 0.088 0.000 2.252 120 A HA 0.939 5.262 4.320 0.005 0.000 0.305 120 A C -0.242 177.420 177.584 0.129 0.000 1.097 120 A CA 0.164 52.249 52.037 0.080 0.000 0.849 120 A CB 0.556 19.583 19.000 0.046 0.000 1.142 120 A HN 1.697 nan 8.150 nan 0.000 0.499 121 F N -1.476 118.498 119.950 0.041 0.000 2.576 121 F HA 0.775 5.304 4.527 0.005 0.000 0.313 121 F C -0.375 175.437 175.800 0.021 0.000 1.078 121 F CA -0.600 57.409 58.000 0.014 0.000 0.921 121 F CB 1.331 40.343 39.000 0.021 0.000 1.232 121 F HN 0.404 nan 8.300 nan 0.000 0.459 122 T N 2.029 116.678 114.554 0.159 0.000 2.918 122 T HA 0.827 5.180 4.350 0.005 0.000 0.286 122 T C -0.855 174.049 174.700 0.340 0.000 1.026 122 T CA -0.420 61.737 62.100 0.095 0.000 1.031 122 T CB 1.515 70.339 68.868 -0.073 0.000 1.046 122 T HN 0.981 nan 8.240 nan 0.000 0.479 123 A N 1.787 124.760 122.820 0.254 0.000 2.386 123 A HA 0.798 5.121 4.320 0.005 0.000 0.311 123 A C -1.238 176.350 177.584 0.006 0.000 1.068 123 A CA -0.578 51.577 52.037 0.196 0.000 0.743 123 A CB 1.366 20.498 19.000 0.221 0.000 1.258 123 A HN 0.634 nan 8.150 nan 0.000 0.429 124 V N 2.068 121.848 119.914 -0.223 0.000 2.525 124 V HA 0.391 4.514 4.120 0.005 0.000 0.299 124 V C 0.147 176.033 176.094 -0.347 0.000 1.034 124 V CA 0.257 62.320 62.300 -0.394 0.000 0.863 124 V CB 1.334 32.582 31.823 -0.957 0.000 0.999 124 V HN 1.176 nan 8.190 nan 0.000 0.423 125 D N 3.805 124.107 120.400 -0.164 0.000 2.737 125 D HA -0.162 4.481 4.640 0.005 0.000 0.233 125 D C 1.064 177.307 176.300 -0.094 0.000 1.155 125 D CA 2.513 56.466 54.000 -0.078 0.000 0.667 125 D CB -0.936 39.792 40.800 -0.120 0.000 1.060 125 D HN 1.361 nan 8.370 nan 0.000 0.427 126 G N -0.624 108.104 108.800 -0.119 0.000 2.981 126 G HA2 -0.206 3.757 3.960 0.005 0.000 0.198 126 G HA3 -0.206 3.757 3.960 0.005 0.000 0.198 126 G C -0.070 174.783 174.900 -0.078 0.000 1.806 126 G CA 0.147 45.189 45.100 -0.097 0.000 1.374 126 G HN 0.779 nan 8.290 nan 0.000 0.555 127 E N 1.523 121.684 120.200 -0.065 0.000 2.242 127 E HA 0.735 5.088 4.350 0.005 0.000 0.275 127 E C -0.200 176.468 176.600 0.113 0.000 1.002 127 E CA -0.845 55.581 56.400 0.043 0.000 0.841 127 E CB 1.561 31.359 29.700 0.165 0.000 1.109 127 E HN 0.515 nan 8.360 nan 0.000 0.394 128 R N 0.684 121.233 120.500 0.082 0.000 2.536 128 R HA 0.422 4.765 4.340 0.005 0.000 0.279 128 R C -0.501 175.907 176.300 0.180 0.000 1.001 128 R CA -0.593 55.569 56.100 0.103 0.000 1.027 128 R CB 1.941 32.084 30.300 -0.261 0.000 1.096 128 R HN 0.622 nan 8.270 nan 0.000 0.502 129 T N 2.260 116.949 114.554 0.225 0.000 2.921 129 T HA 0.457 4.809 4.350 0.005 0.000 0.297 129 T C -2.588 172.171 174.700 0.099 0.000 1.013 129 T CA -2.286 59.872 62.100 0.097 0.000 0.990 129 T CB 1.663 70.487 68.868 -0.073 0.000 1.023 129 T HN 0.237 nan 8.240 nan 0.000 0.447 133 E N 0.401 120.514 120.200 -0.144 0.000 3.072 133 E HA 0.033 4.386 4.350 0.005 0.000 0.241 133 E C 0.902 177.219 176.600 -0.473 0.000 0.962 133 E CA 1.700 57.957 56.400 -0.238 0.000 0.955 133 E CB -0.296 29.310 29.700 -0.157 0.000 0.899 133 E HN 0.794 nan 8.360 nan 0.000 0.547 134 G N 4.220 112.560 108.800 -0.767 0.000 2.195 134 G HA2 -0.214 3.749 3.960 0.005 0.000 0.224 134 G HA3 -0.214 3.749 3.960 0.005 0.000 0.224 134 G C -0.297 174.036 174.900 -0.946 0.000 0.990 134 G CA 0.005 44.375 45.100 -1.218 0.000 0.639 134 G HN 0.638 nan 8.290 nan 0.000 0.514 135 D N 0.451 120.473 120.400 -0.630 0.000 2.417 135 D HA 0.328 4.971 4.640 0.005 0.000 0.250 135 D C 0.132 176.128 176.300 -0.508 0.000 1.166 135 D CA -0.050 53.735 54.000 -0.359 0.000 0.881 135 D CB 0.459 41.107 40.800 -0.254 0.000 1.164 135 D HN 0.114 nan 8.370 nan 0.000 0.467 136 F N 4.543 124.286 119.950 -0.344 0.000 2.462 136 F HA 0.233 4.762 4.527 0.003 0.000 0.354 136 F C -0.563 175.115 175.800 -0.204 0.000 1.192 136 F CA -0.864 56.970 58.000 -0.277 0.000 1.173 136 F CB -0.239 38.510 39.000 -0.420 0.000 1.402 136 F HN -0.002 nan 8.300 nan 0.000 0.595 137 I N 6.076 126.442 120.570 -0.342 0.000 2.498 137 I HA 0.534 4.707 4.170 0.005 0.000 0.301 137 I C -0.046 175.815 176.117 -0.427 0.000 0.984 137 I CA -0.879 60.169 61.300 -0.419 0.000 1.204 137 I CB 1.204 38.999 38.000 -0.342 0.000 1.362 137 I HN 0.545 nan 8.210 nan 0.000 0.471 138 L N 1.794 122.792 121.223 -0.374 0.000 2.371 138 L HA 0.910 5.253 4.340 0.005 0.000 0.262 138 L C 0.004 176.753 176.870 -0.200 0.000 1.006 138 L CA -0.394 54.275 54.840 -0.286 0.000 0.818 138 L CB 2.066 43.914 42.059 -0.352 0.000 1.354 138 L HN 0.711 nan 8.230 nan 0.000 0.415 139 T N -0.623 113.788 114.554 -0.238 0.000 2.963 139 T HA 0.652 5.004 4.350 0.005 0.000 0.343 139 T C -2.558 171.967 174.700 -0.291 0.000 1.146 139 T CA -1.810 60.089 62.100 -0.335 0.000 1.016 139 T CB 0.606 69.077 68.868 -0.662 0.000 1.046 139 T HN 0.510 nan 8.240 nan 0.000 0.496 140 P HA 0.011 nan 4.420 nan 0.000 0.269 140 P C 1.177 178.404 177.300 -0.122 0.000 1.217 140 P CA -0.408 62.607 63.100 -0.142 0.000 0.783 140 P CB 0.606 32.226 31.700 -0.135 0.000 0.898 141 Q N 2.539 122.317 119.800 -0.035 0.000 1.094 141 Q HA -0.216 4.127 4.340 0.005 0.000 0.742 141 Q C 0.154 176.210 176.000 0.092 0.000 0.940 141 Q CA 1.650 57.480 55.803 0.046 0.000 0.858 141 Q CB -0.566 28.212 28.738 0.066 0.000 0.917 141 Q HN 0.589 nan 8.270 nan 0.000 0.281 142 W N 2.281 123.494 121.300 -0.145 0.000 1.496 142 W HA 0.220 4.887 4.660 0.012 0.000 0.422 142 W C -0.676 175.657 176.519 -0.311 0.000 0.638 142 W CA -0.404 56.815 57.345 -0.211 0.000 2.105 142 W CB -0.047 29.299 29.460 -0.189 0.000 1.639 142 W HN 0.272 nan 8.180 nan 0.000 0.304 143 R N 1.470 121.780 120.500 -0.317 0.000 2.621 143 R HA 0.184 4.527 4.340 0.005 0.000 0.284 143 R C -1.144 175.033 176.300 -0.205 0.000 0.998 143 R CA -0.748 55.125 56.100 -0.378 0.000 0.895 143 R CB 1.279 31.447 30.300 -0.220 0.000 1.195 143 R HN 0.134 nan 8.270 nan 0.000 0.450 144 W N 4.003 125.215 121.300 -0.147 0.000 2.181 144 W HA 0.094 4.759 4.660 0.009 0.000 0.335 144 W C 1.006 177.468 176.519 -0.094 0.000 1.310 144 W CA 0.320 57.568 57.345 -0.163 0.000 1.226 144 W CB 0.476 29.793 29.460 -0.239 0.000 1.155 144 W HN 0.497 nan 8.180 nan 0.000 0.565 145 H N 0.579 119.669 119.070 0.033 0.000 3.046 145 H HA 0.586 5.145 4.556 0.005 0.000 0.363 145 H C -1.526 173.701 175.328 -0.167 0.000 1.203 145 H CA -1.322 54.678 56.048 -0.081 0.000 1.169 145 H CB 1.697 31.413 29.762 -0.077 0.000 1.851 145 H HN 0.540 nan 8.280 nan 0.000 0.546 146 D N 0.019 120.382 120.400 -0.062 0.000 2.710 146 D HA 0.438 5.081 4.640 0.005 0.000 0.276 146 D C -1.203 175.025 176.300 -0.120 0.000 1.267 146 D CA -0.619 53.255 54.000 -0.210 0.000 0.772 146 D CB 1.505 42.170 40.800 -0.224 0.000 1.299 146 D HN 0.945 nan 8.370 nan 0.000 0.421 147 H N -2.343 116.621 119.070 -0.177 0.000 3.042 147 H HA 0.840 5.398 4.556 0.005 0.000 0.346 147 H C -0.931 174.055 175.328 -0.571 0.000 1.294 147 H CA -1.010 54.785 56.048 -0.422 0.000 1.141 147 H CB 1.589 31.202 29.762 -0.248 0.000 1.872 147 H HN 0.816 nan 8.280 nan 0.000 0.541 148 G N 0.004 108.259 108.800 -0.908 0.000 2.692 148 G HA2 0.388 4.351 3.960 0.005 0.000 0.291 148 G HA3 0.388 4.351 3.960 0.005 0.000 0.291 148 G C -1.597 173.125 174.900 -0.298 0.000 1.423 148 G CA -1.071 43.709 45.100 -0.532 0.000 0.843 148 G HN 0.720 nan 8.290 nan 0.000 0.486 149 N N 0.951 119.622 118.700 -0.047 0.000 2.790 149 N HA 0.359 5.102 4.740 0.005 0.000 0.256 149 N C -1.809 173.741 175.510 0.066 0.000 1.409 149 N CA -1.903 51.166 53.050 0.031 0.000 0.799 149 N CB 2.155 40.668 38.487 0.043 0.000 1.170 149 N HN 0.230 nan 8.380 nan 0.000 0.507 150 P HA 0.157 nan 4.420 nan 0.000 0.249 150 P C 0.541 177.884 177.300 0.072 0.000 1.241 150 P CA 0.121 63.281 63.100 0.099 0.000 0.781 150 P CB 0.208 31.990 31.700 0.136 0.000 1.088 151 G N -0.358 108.483 108.800 0.069 0.000 2.521 151 G HA2 0.267 4.229 3.960 0.005 0.000 0.323 151 G HA3 0.267 4.229 3.960 0.005 0.000 0.323 151 G C -0.589 174.336 174.900 0.041 0.000 1.211 151 G CA -0.274 44.858 45.100 0.054 0.000 0.979 151 G HN -0.098 nan 8.290 nan 0.000 0.490 152 D N -0.493 119.927 120.400 0.034 0.000 2.356 152 D HA 0.314 4.957 4.640 0.005 0.000 0.258 152 D C 0.189 176.507 176.300 0.031 0.000 1.279 152 D CA 0.516 54.533 54.000 0.028 0.000 1.016 152 D CB 0.217 41.031 40.800 0.025 0.000 1.107 152 D HN 0.518 nan 8.370 nan 0.000 0.544 153 E N -1.060 119.156 120.200 0.027 0.000 7.524 153 E HA -0.118 4.235 4.350 0.005 0.000 0.404 153 E C -2.535 174.083 176.600 0.029 0.000 0.526 153 E CA -0.357 56.060 56.400 0.029 0.000 0.977 153 E CB -0.350 29.370 29.700 0.033 0.000 0.947 153 E HN 0.144 nan 8.360 nan 0.000 0.263 154 P HA 0.175 nan 4.420 nan 0.000 0.275 154 P C -0.813 176.504 177.300 0.027 0.000 1.227 154 P CA -0.336 62.773 63.100 0.015 0.000 0.781 154 P CB 0.827 32.528 31.700 0.002 0.000 0.906 155 V N 4.237 124.166 119.914 0.026 0.000 2.407 155 V HA 0.365 4.488 4.120 0.005 0.000 0.291 155 V C 0.120 176.227 176.094 0.021 0.000 1.018 155 V CA -0.394 61.947 62.300 0.068 0.000 0.842 155 V CB 1.661 33.559 31.823 0.126 0.000 0.996 155 V HN 0.320 nan 8.190 nan 0.000 0.426 156 I N 3.944 124.540 120.570 0.045 0.000 2.603 156 I HA 0.787 4.960 4.170 0.005 0.000 0.300 156 I C -0.417 175.794 176.117 0.157 0.000 1.017 156 I CA -0.807 60.475 61.300 -0.029 0.000 1.098 156 I CB 1.513 39.536 38.000 0.039 0.000 1.279 156 I HN 1.013 nan 8.210 nan 0.000 0.437 157 W N 4.148 125.428 121.300 -0.034 0.000 2.988 157 W HA 0.813 5.476 4.660 0.004 0.000 0.355 157 W C -2.303 174.193 176.519 -0.038 0.000 1.233 157 W CA -1.228 56.089 57.345 -0.048 0.000 1.176 157 W CB 0.805 30.216 29.460 -0.081 0.000 1.477 157 W HN 0.557 nan 8.180 nan 0.000 0.582 158 L N 3.109 124.545 121.223 0.356 0.000 2.272 158 L HA 0.485 4.828 4.340 0.005 0.000 0.289 158 L C -0.713 176.365 176.870 0.347 0.000 1.032 158 L CA -0.267 54.699 54.840 0.209 0.000 0.810 158 L CB 0.691 42.786 42.059 0.059 0.000 1.205 158 L HN 0.426 nan 8.230 nan 0.000 0.422 159 D N 3.433 124.010 120.400 0.295 0.000 2.210 159 D HA 0.637 5.280 4.640 0.005 0.000 0.249 159 D C -0.320 176.131 176.300 0.251 0.000 1.078 159 D CA 0.072 54.271 54.000 0.332 0.000 0.875 159 D CB 1.976 43.024 40.800 0.412 0.000 1.175 159 D HN 0.781 nan 8.370 nan 0.000 0.440 160 G N 1.435 110.321 108.800 0.145 0.000 2.707 160 G HA2 0.571 4.534 3.960 0.005 0.000 0.299 160 G HA3 0.571 4.534 3.960 0.005 0.000 0.299 160 G C -1.396 173.578 174.900 0.123 0.000 1.442 160 G CA -0.373 44.767 45.100 0.068 0.000 1.009 160 G HN 0.241 nan 8.290 nan 0.000 0.515 161 L N 1.565 122.944 121.223 0.260 0.000 2.445 161 L HA 0.403 4.746 4.340 0.005 0.000 0.262 161 L C -0.181 176.792 176.870 0.172 0.000 0.974 161 L CA -0.903 54.027 54.840 0.150 0.000 0.822 161 L CB 2.395 44.466 42.059 0.020 0.000 1.339 161 L HN 0.618 nan 8.230 nan 0.000 0.409 162 D N 1.632 122.098 120.400 0.111 0.000 2.413 162 D HA 0.057 4.700 4.640 0.005 0.000 0.237 162 D C 1.263 177.603 176.300 0.067 0.000 1.171 162 D CA -0.035 54.025 54.000 0.100 0.000 0.839 162 D CB -0.069 40.777 40.800 0.078 0.000 0.950 162 D HN 0.483 nan 8.370 nan 0.000 0.499 163 L N -0.066 121.185 121.223 0.046 0.000 1.976 163 L HA -0.208 4.135 4.340 0.005 0.000 0.223 163 L C -0.299 176.591 176.870 0.033 0.000 1.081 163 L CA 2.117 56.960 54.840 0.005 0.000 0.784 163 L CB -1.812 40.217 42.059 -0.051 0.000 0.896 163 L HN 0.165 nan 8.230 nan 0.000 0.438 164 P HA -0.200 nan 4.420 nan 0.000 0.216 164 P C 1.681 179.006 177.300 0.042 0.000 1.150 164 P CA 1.174 64.311 63.100 0.060 0.000 0.837 164 P CB 0.019 31.769 31.700 0.084 0.000 0.786 165 L N 0.240 121.491 121.223 0.048 0.000 2.027 165 L HA -0.110 4.233 4.340 0.005 0.000 0.206 165 L C 2.216 179.101 176.870 0.024 0.000 1.074 165 L CA 1.750 56.611 54.840 0.037 0.000 0.745 165 L CB -1.404 40.681 42.059 0.043 0.000 0.898 165 L HN -0.088 nan 8.230 nan 0.000 0.433 166 V N -2.349 117.579 119.914 0.022 0.000 2.626 166 V HA -0.138 3.985 4.120 0.005 0.000 0.252 166 V C 2.252 178.341 176.094 -0.008 0.000 1.067 166 V CA 1.817 64.124 62.300 0.011 0.000 1.081 166 V CB -1.024 30.809 31.823 0.016 0.000 0.686 166 V HN 0.471 nan 8.190 nan 0.000 0.468 167 N N 1.403 120.097 118.700 -0.010 0.000 2.142 167 N HA -0.112 4.631 4.740 0.005 0.000 0.186 167 N C 2.115 177.616 175.510 -0.015 0.000 1.023 167 N CA 2.220 55.257 53.050 -0.022 0.000 0.852 167 N CB -0.506 37.971 38.487 -0.016 0.000 0.998 167 N HN 0.711 nan 8.380 nan 0.000 0.424 168 I N -0.828 119.741 120.570 -0.001 0.000 2.493 168 I HA 0.049 4.222 4.170 0.005 0.000 0.254 168 I C 1.878 177.994 176.117 -0.002 0.000 1.160 168 I CA 0.822 62.123 61.300 0.001 0.000 1.445 168 I CB -1.290 36.715 38.000 0.010 0.000 1.086 168 I HN 0.137 nan 8.210 nan 0.000 0.433 169 L N 1.287 122.509 121.223 -0.001 0.000 2.240 169 L HA 0.317 4.660 4.340 0.005 0.000 0.211 169 L C 2.102 178.966 176.870 -0.009 0.000 1.106 169 L CA 1.082 55.922 54.840 -0.000 0.000 0.793 169 L CB -0.890 41.173 42.059 0.007 0.000 0.927 169 L HN 0.658 nan 8.230 nan 0.000 0.446 170 G N -0.949 107.837 108.800 -0.023 0.000 2.203 170 G HA2 -0.224 3.739 3.960 0.005 0.000 0.231 170 G HA3 -0.224 3.739 3.960 0.005 0.000 0.231 170 G C 0.133 174.997 174.900 -0.060 0.000 1.058 170 G CA -0.072 44.999 45.100 -0.048 0.000 0.781 170 G HN 0.349 nan 8.290 nan 0.000 0.496 171 C N 0.804 120.078 119.300 -0.044 0.000 2.969 171 C HA 0.595 5.058 4.460 0.005 0.000 0.260 171 C C 1.610 176.605 174.990 0.009 0.000 1.618 171 C CA -0.260 58.770 59.018 0.021 0.000 1.774 171 C CB -0.175 27.598 27.740 0.056 0.000 3.063 171 C HN 1.035 nan 8.230 nan 0.000 0.506 172 G N 0.750 109.453 108.800 -0.162 0.000 2.391 172 G HA2 0.549 4.512 3.960 0.005 0.000 0.305 172 G HA3 0.549 4.512 3.960 0.005 0.000 0.305 172 G C -0.768 173.925 174.900 -0.345 0.000 1.072 172 G CA 0.345 45.362 45.100 -0.139 0.000 1.016 172 G HN 0.315 nan 8.290 nan 0.000 0.418 173 F N 0.979 120.920 119.950 -0.015 0.000 2.593 173 F HA 0.809 5.336 4.527 0.000 0.000 0.320 173 F C 0.358 176.277 175.800 0.198 0.000 1.060 173 F CA -0.579 57.438 58.000 0.028 0.000 0.940 173 F CB 2.770 41.703 39.000 -0.111 0.000 1.268 173 F HN 0.685 nan 8.300 nan 0.000 0.475 174 A N 1.565 124.674 122.820 0.483 0.000 2.599 174 A HA 0.709 5.032 4.320 0.005 0.000 0.294 174 A C -1.584 176.201 177.584 0.334 0.000 1.055 174 A CA -0.708 51.576 52.037 0.413 0.000 0.683 174 A CB 1.876 21.000 19.000 0.207 0.000 1.278 174 A HN 0.819 nan 8.150 nan 0.000 0.412 175 E N 0.866 121.224 120.200 0.264 0.000 2.423 175 E HA 0.531 4.884 4.350 0.005 0.000 0.280 175 E C -1.917 174.867 176.600 0.306 0.000 1.030 175 E CA -0.939 55.608 56.400 0.246 0.000 0.812 175 E CB 1.385 31.242 29.700 0.263 0.000 1.313 175 E HN 0.346 nan 8.360 nan 0.000 0.456 176 D N 0.731 121.276 120.400 0.241 0.000 2.175 176 D HA 0.173 4.816 4.640 0.005 0.000 0.248 176 D C -0.992 175.353 176.300 0.075 0.000 1.047 176 D CA -0.287 53.824 54.000 0.185 0.000 0.883 176 D CB 0.682 41.537 40.800 0.093 0.000 1.180 176 D HN 0.324 nan 8.370 nan 0.000 0.438 177 Y N 3.562 123.704 120.300 -0.263 0.000 2.721 177 Y HA 0.075 4.627 4.550 0.004 0.000 0.329 177 Y C -1.519 174.190 175.900 -0.319 0.000 1.211 177 Y CA -1.015 56.696 58.100 -0.649 0.000 1.512 177 Y CB 0.084 38.079 38.460 -0.776 0.000 1.249 177 Y HN 0.259 nan 8.280 nan 0.000 0.549 182 Q N 1.088 120.612 119.800 -0.460 0.000 3.534 182 Q HA 0.112 4.455 4.340 0.005 0.000 0.139 182 Q C -2.747 173.045 176.000 -0.346 0.000 0.951 182 Q CA -0.351 55.001 55.803 -0.752 0.000 1.317 182 Q CB 0.630 28.708 28.738 -1.100 0.000 1.398 182 Q HN 0.215 nan 8.270 nan 0.000 0.621 183 P HA 0.011 nan 4.420 nan 0.000 0.266 183 P C 0.845 178.069 177.300 -0.127 0.000 1.195 183 P CA -0.202 62.822 63.100 -0.128 0.000 0.768 183 P CB 1.033 32.687 31.700 -0.077 0.000 0.838 184 V N 2.698 122.548 119.914 -0.106 0.000 2.252 184 V HA -0.335 3.788 4.120 0.005 0.000 0.249 184 V C 1.965 178.019 176.094 -0.066 0.000 1.056 184 V CA 2.963 65.207 62.300 -0.095 0.000 1.022 184 V CB -1.638 30.122 31.823 -0.105 0.000 0.641 184 V HN 0.914 nan 8.190 nan 0.000 0.445 185 T N -1.923 112.601 114.554 -0.050 0.000 11.905 185 T HA -0.310 4.043 4.350 0.005 0.000 0.415 185 T C 0.624 175.315 174.700 -0.015 0.000 1.473 185 T CA 2.070 64.153 62.100 -0.028 0.000 2.431 185 T CB -0.498 68.355 68.868 -0.025 0.000 2.843 185 T HN 0.575 nan 8.240 nan 0.000 0.889 186 R N 1.843 122.336 120.500 -0.012 0.000 2.451 186 R HA 0.413 4.756 4.340 0.005 0.000 0.307 186 R C -0.642 175.662 176.300 0.007 0.000 0.965 186 R CA -0.776 55.331 56.100 0.012 0.000 0.865 186 R CB 1.488 31.816 30.300 0.046 0.000 1.174 186 R HN 0.266 nan 8.270 nan 0.000 0.455 187 K N 2.064 122.462 120.400 -0.004 0.000 2.569 187 K HA -0.143 4.180 4.320 0.005 0.000 0.280 187 K C 0.318 176.923 176.600 0.008 0.000 0.984 187 K CA 0.716 56.995 56.287 -0.013 0.000 1.064 187 K CB 0.521 33.007 32.500 -0.024 0.000 0.866 187 K HN 0.524 nan 8.250 nan 0.000 0.492 188 E N 1.083 121.277 120.200 -0.009 0.000 2.465 188 E HA -0.081 4.272 4.350 0.005 0.000 0.260 188 E C 0.755 177.352 176.600 -0.005 0.000 0.980 188 E CA 0.863 57.270 56.400 0.011 0.000 0.927 188 E CB 0.182 29.863 29.700 -0.031 0.000 0.934 188 E HN 0.772 nan 8.360 nan 0.000 0.459 189 G N 4.217 113.024 108.800 0.012 0.000 2.176 189 G HA2 -0.323 3.640 3.960 0.005 0.000 0.232 189 G HA3 -0.323 3.640 3.960 0.005 0.000 0.232 189 G C 0.639 175.453 174.900 -0.142 0.000 0.986 189 G CA 0.472 45.503 45.100 -0.115 0.000 0.643 189 G HN 0.760 nan 8.290 nan 0.000 0.522 190 D N -0.012 120.391 120.400 0.007 0.000 2.104 190 D HA -0.151 4.492 4.640 0.005 0.000 0.194 190 D C 2.143 178.458 176.300 0.026 0.000 0.994 190 D CA 2.116 56.129 54.000 0.022 0.000 0.830 190 D CB -0.258 40.593 40.800 0.086 0.000 0.959 190 D HN 0.829 nan 8.370 nan 0.000 0.452 191 Y N -0.162 120.191 120.300 0.088 0.000 2.403 191 Y HA -0.026 4.527 4.550 0.006 0.000 0.291 191 Y C 1.705 177.640 175.900 0.058 0.000 1.143 191 Y CA 0.566 58.776 58.100 0.183 0.000 1.257 191 Y CB -0.588 38.013 38.460 0.234 0.000 0.984 191 Y HN 0.030 nan 8.280 nan 0.000 0.550 192 L N 1.143 121.940 121.223 -0.709 0.000 2.027 192 L HA -0.060 4.283 4.340 0.005 0.000 0.206 192 L C -0.145 176.563 176.870 -0.270 0.000 1.074 192 L CA 1.119 55.599 54.840 -0.600 0.000 0.745 192 L CB -1.719 39.940 42.059 -0.666 0.000 0.898 192 L HN 0.197 nan 8.230 nan 0.000 0.433 193 P HA -0.131 nan 4.420 nan 0.000 0.222 193 P C 1.465 178.646 177.300 -0.198 0.000 1.153 193 P CA 1.228 64.226 63.100 -0.170 0.000 0.798 193 P CB 0.006 31.617 31.700 -0.149 0.000 0.796 194 R N -0.956 119.378 120.500 -0.275 0.000 2.073 194 R HA -0.076 4.267 4.340 0.005 0.000 0.229 194 R C 1.475 177.399 176.300 -0.628 0.000 1.120 194 R CA 1.553 57.331 56.100 -0.536 0.000 0.967 194 R CB -0.166 29.668 30.300 -0.776 0.000 0.862 194 R HN 0.222 nan 8.270 nan 0.000 0.436 195 Y N -3.021 117.254 120.300 -0.041 0.000 2.499 195 Y HA 0.393 4.947 4.550 0.006 0.000 0.253 195 Y C 1.125 177.010 175.900 -0.025 0.000 1.105 195 Y CA -0.030 58.045 58.100 -0.042 0.000 1.240 195 Y CB 1.047 39.495 38.460 -0.020 0.000 1.289 195 Y HN 0.060 nan 8.280 nan 0.000 0.534 196 A N 0.092 122.961 122.820 0.083 0.000 2.430 196 A HA 0.676 4.999 4.320 0.005 0.000 0.243 196 A C 1.214 178.796 177.584 -0.003 0.000 1.254 196 A CA 0.530 52.587 52.037 0.033 0.000 0.914 196 A CB -0.205 18.790 19.000 -0.009 0.000 0.998 196 A HN 0.169 nan 8.150 nan 0.000 0.515 197 A N 0.766 123.576 122.820 -0.016 0.000 2.812 197 A HA 0.520 4.843 4.320 0.005 0.000 0.294 197 A C 0.111 177.689 177.584 -0.009 0.000 1.014 197 A CA -0.490 51.533 52.037 -0.024 0.000 1.024 197 A CB -0.308 18.662 19.000 -0.051 0.000 1.162 197 A HN 0.364 nan 8.150 nan 0.000 0.511 201 P HA 0.328 nan 4.420 nan 0.000 0.271 201 P C 0.527 177.915 177.300 0.146 0.000 1.218 201 P CA -0.423 62.707 63.100 0.051 0.000 0.780 201 P CB 0.557 32.285 31.700 0.045 0.000 0.901 202 L N 0.965 122.238 121.223 0.083 0.000 2.313 202 L HA 0.065 4.408 4.340 0.005 0.000 0.214 202 L C 1.104 178.010 176.870 0.059 0.000 1.119 202 L CA 1.360 56.242 54.840 0.069 0.000 0.809 202 L CB -0.635 41.445 42.059 0.036 0.000 0.933 202 L HN 0.340 nan 8.230 nan 0.000 0.449 203 R N -0.501 120.042 120.500 0.072 0.000 2.513 203 R HA 0.331 4.674 4.340 0.005 0.000 0.283 203 R C -1.076 175.277 176.300 0.088 0.000 1.535 203 R CA -0.317 55.804 56.100 0.036 0.000 1.315 203 R CB 0.514 30.830 30.300 0.026 0.000 1.163 203 R HN 0.280 nan 8.270 nan 0.000 0.573 204 H N -1.200 117.903 119.070 0.055 0.000 2.806 204 H HA 0.338 4.897 4.556 0.005 0.000 0.367 204 H C -1.263 174.105 175.328 0.067 0.000 1.136 204 H CA -0.921 55.177 56.048 0.084 0.000 1.178 204 H CB 1.534 31.389 29.762 0.156 0.000 1.718 204 H HN 0.160 nan 8.280 nan 0.000 0.540 205 Q N 3.073 122.870 119.800 -0.004 0.000 2.607 205 Q HA 0.263 4.605 4.340 0.005 0.000 0.247 205 Q C -0.461 175.602 176.000 0.105 0.000 1.033 205 Q CA -0.610 55.167 55.803 -0.043 0.000 0.769 205 Q CB 1.813 30.542 28.738 -0.015 0.000 1.169 205 Q HN 0.788 nan 8.270 nan 0.000 0.508 206 T N 0.046 114.725 114.554 0.208 0.000 2.833 206 T HA 0.672 5.025 4.350 0.005 0.000 0.292 206 T C 0.540 175.278 174.700 0.062 0.000 1.031 206 T CA 0.297 62.482 62.100 0.142 0.000 0.937 206 T CB 0.923 69.853 68.868 0.102 0.000 1.256 206 T HN 0.642 nan 8.240 nan 0.000 0.551 207 G N 0.190 109.011 108.800 0.034 0.000 3.364 207 G HA2 0.185 4.148 3.960 0.005 0.000 0.191 207 G HA3 0.185 4.148 3.960 0.005 0.000 0.191 207 G C 0.843 175.757 174.900 0.023 0.000 1.352 207 G CA 0.161 45.275 45.100 0.024 0.000 0.758 207 G HN 0.704 nan 8.290 nan 0.000 0.730 208 N N 0.380 119.089 118.700 0.016 0.000 2.453 208 N HA -0.035 4.708 4.740 0.005 0.000 0.183 208 N C 0.861 176.387 175.510 0.026 0.000 1.041 208 N CA 1.352 54.414 53.050 0.021 0.000 0.900 208 N CB -0.031 38.464 38.487 0.014 0.000 0.961 208 N HN 0.478 nan 8.380 nan 0.000 0.443 209 S N -1.168 114.539 115.700 0.010 0.000 2.667 209 S HA 0.443 4.916 4.470 0.005 0.000 0.292 209 S C -0.755 173.832 174.600 -0.021 0.000 1.126 209 S CA -0.834 57.368 58.200 0.003 0.000 0.881 209 S CB 2.028 65.218 63.200 -0.016 0.000 1.132 209 S HN 0.116 nan 8.310 nan 0.000 0.492 210 S N 1.527 117.217 115.700 -0.017 0.000 2.537 210 S HA 0.464 4.937 4.470 0.005 0.000 0.275 210 S C -1.523 172.994 174.600 -0.137 0.000 1.272 210 S CA -1.712 56.471 58.200 -0.030 0.000 1.050 210 S CB 0.700 63.954 63.200 0.091 0.000 0.961 210 S HN 0.661 nan 8.310 nan 0.000 0.496 211 P HA 0.087 nan 4.420 nan 0.000 0.241 211 P C 0.163 177.267 177.300 -0.326 0.000 1.191 211 P CA 0.240 63.038 63.100 -0.502 0.000 0.771 211 P CB -0.115 30.854 31.700 -1.219 0.000 0.929 212 I N 2.187 122.614 120.570 -0.239 0.000 2.294 212 I HA 0.085 4.258 4.170 0.005 0.000 0.295 212 I C 1.252 177.087 176.117 -0.470 0.000 1.098 212 I CA -0.626 60.443 61.300 -0.386 0.000 1.277 212 I CB -1.384 36.285 38.000 -0.553 0.000 1.434 212 I HN -0.025 nan 8.210 nan 0.000 0.498 213 F N 2.233 121.692 119.950 -0.819 0.000 2.727 213 F HA 0.410 4.940 4.527 0.005 0.000 0.302 213 F C 0.586 176.034 175.800 -0.587 0.000 1.097 213 F CA -0.749 56.900 58.000 -0.584 0.000 1.330 213 F CB -0.375 38.347 39.000 -0.463 0.000 1.084 213 F HN 0.441 nan 8.300 nan 0.000 0.578 214 N N 0.139 118.211 118.700 -1.047 0.000 2.540 214 N HA 0.240 4.983 4.740 0.005 0.000 0.275 214 N C -1.881 173.427 175.510 -0.336 0.000 1.053 214 N CA -0.577 52.107 53.050 -0.611 0.000 0.876 214 N CB 0.689 38.850 38.487 -0.543 0.000 1.284 214 N HN 0.035 nan 8.380 nan 0.000 0.518 215 Y N 2.330 122.498 120.300 -0.220 0.000 2.518 215 Y HA 0.317 4.870 4.550 0.005 0.000 0.344 215 Y C 0.552 176.514 175.900 0.103 0.000 0.982 215 Y CA -0.668 57.461 58.100 0.048 0.000 1.234 215 Y CB 0.359 38.933 38.460 0.190 0.000 1.114 215 Y HN 0.236 nan 8.280 nan 0.000 0.515 216 R N 1.552 122.156 120.500 0.174 0.000 2.543 216 R HA -0.002 4.341 4.340 0.005 0.000 0.277 216 R C 0.662 177.098 176.300 0.225 0.000 1.074 216 R CA -0.211 55.973 56.100 0.139 0.000 1.076 216 R CB 0.569 30.910 30.300 0.068 0.000 0.993 216 R HN 0.792 nan 8.270 nan 0.000 0.459 217 Y N 2.248 122.575 120.300 0.045 0.000 2.373 217 Y HA -0.231 4.321 4.550 0.004 0.000 0.293 217 Y C 1.951 177.881 175.900 0.050 0.000 1.129 217 Y CA 1.724 59.862 58.100 0.064 0.000 1.226 217 Y CB 0.182 38.636 38.460 -0.011 0.000 1.000 217 Y HN 0.768 nan 8.280 nan 0.000 0.549 218 D N -0.062 120.373 120.400 0.058 0.000 2.097 218 D HA -0.210 4.433 4.640 0.005 0.000 0.195 218 D C 1.895 178.153 176.300 -0.071 0.000 0.989 218 D CA 1.468 55.445 54.000 -0.038 0.000 0.827 218 D CB -0.662 40.137 40.800 -0.002 0.000 0.966 218 D HN 0.305 nan 8.370 nan 0.000 0.456 219 R N 0.444 120.939 120.500 -0.009 0.000 2.073 219 R HA 0.020 4.363 4.340 0.005 0.000 0.234 219 R C 2.720 179.024 176.300 0.007 0.000 1.134 219 R CA 1.635 57.738 56.100 0.005 0.000 0.952 219 R CB -0.186 30.141 30.300 0.046 0.000 0.850 219 R HN 0.142 nan 8.270 nan 0.000 0.433 220 S N 0.321 116.050 115.700 0.048 0.000 2.377 220 S HA -0.074 4.399 4.470 0.005 0.000 0.223 220 S C 1.797 176.344 174.600 -0.087 0.000 1.030 220 S CA 0.897 59.135 58.200 0.062 0.000 0.970 220 S CB -0.143 63.217 63.200 0.265 0.000 0.830 220 S HN 0.149 nan 8.310 nan 0.000 0.473 221 R N 2.100 122.399 120.500 -0.334 0.000 2.127 221 R HA -0.047 4.296 4.340 0.005 0.000 0.238 221 R C 1.950 178.135 176.300 -0.192 0.000 1.134 221 R CA 1.777 57.614 56.100 -0.440 0.000 0.975 221 R CB -0.557 29.163 30.300 -0.967 0.000 0.865 221 R HN 0.554 nan 8.270 nan 0.000 0.447 222 E N -0.725 119.382 120.200 -0.156 0.000 2.208 222 E HA -0.096 4.257 4.350 0.005 0.000 0.193 222 E C 1.666 178.256 176.600 -0.018 0.000 0.988 222 E CA 0.897 57.245 56.400 -0.086 0.000 0.828 222 E CB 0.145 29.785 29.700 -0.099 0.000 0.763 222 E HN 0.199 nan 8.360 nan 0.000 0.478 223 V N 1.447 121.347 119.914 -0.023 0.000 2.219 223 V HA -0.322 3.801 4.120 0.005 0.000 0.248 223 V C 2.445 178.525 176.094 -0.024 0.000 1.053 223 V CA 1.858 64.151 62.300 -0.011 0.000 1.009 223 V CB -0.492 31.329 31.823 -0.005 0.000 0.636 223 V HN 0.398 nan 8.190 nan 0.000 0.445 224 L N -0.422 120.783 121.223 -0.030 0.000 2.127 224 L HA -0.241 4.102 4.340 0.005 0.000 0.211 224 L C 2.572 179.362 176.870 -0.134 0.000 1.089 224 L CA 1.943 56.751 54.840 -0.052 0.000 0.757 224 L CB -0.861 41.191 42.059 -0.012 0.000 0.899 224 L HN 0.578 nan 8.230 nan 0.000 0.434 225 H N 0.341 119.312 119.070 -0.165 0.000 2.372 225 H HA -0.127 4.432 4.556 0.005 0.000 0.301 225 H C 1.563 176.781 175.328 -0.185 0.000 1.065 225 H CA 1.417 57.361 56.048 -0.173 0.000 1.364 225 H CB 0.179 29.870 29.762 -0.119 0.000 1.406 225 H HN 0.324 nan 8.280 nan 0.000 0.521 226 D N 1.157 121.579 120.400 0.037 0.000 2.149 226 D HA -0.135 4.508 4.640 0.005 0.000 0.198 226 D C 2.521 178.735 176.300 -0.143 0.000 0.990 226 D CA 0.620 54.605 54.000 -0.026 0.000 0.839 226 D CB -0.099 40.717 40.800 0.026 0.000 0.948 226 D HN 0.398 nan 8.370 nan 0.000 0.460 227 L N 1.058 122.166 121.223 -0.192 0.000 2.131 227 L HA -0.145 4.198 4.340 0.005 0.000 0.210 227 L C 2.700 179.266 176.870 -0.506 0.000 1.092 227 L CA 1.485 56.183 54.840 -0.237 0.000 0.759 227 L CB -0.817 41.140 42.059 -0.169 0.000 0.903 227 L HN 0.166 nan 8.230 nan 0.000 0.435 228 T N -2.953 111.106 114.554 -0.825 0.000 2.951 228 T HA -0.155 4.198 4.350 0.005 0.000 0.268 228 T C 1.776 176.288 174.700 -0.314 0.000 1.073 228 T CA 0.610 62.170 62.100 -0.899 0.000 1.134 228 T CB -0.223 68.227 68.868 -0.698 0.000 0.884 228 T HN 0.321 nan 8.240 nan 0.000 0.479 229 R N 0.046 120.388 120.500 -0.263 0.000 2.334 229 R HA 0.346 4.689 4.340 0.005 0.000 0.220 229 R C 0.737 176.998 176.300 -0.065 0.000 0.917 229 R CA -0.064 55.958 56.100 -0.131 0.000 1.073 229 R CB -0.027 30.201 30.300 -0.119 0.000 1.056 229 R HN 0.287 nan 8.270 nan 0.000 0.506 230 L N -1.291 119.902 121.223 -0.049 0.000 2.672 230 L HA 0.341 4.684 4.340 0.005 0.000 0.236 230 L C 0.824 177.729 176.870 0.057 0.000 1.092 230 L CA 0.395 55.239 54.840 0.006 0.000 0.887 230 L CB 1.236 43.297 42.059 0.004 0.000 1.168 230 L HN 0.197 nan 8.230 nan 0.000 0.502 231 G N -2.469 106.400 108.800 0.114 0.000 2.428 231 G HA2 0.206 4.169 3.960 0.005 0.000 0.304 231 G HA3 0.206 4.169 3.960 0.005 0.000 0.304 231 G C -1.699 173.331 174.900 0.217 0.000 1.303 231 G CA -0.766 44.422 45.100 0.146 0.000 0.825 231 G HN -0.260 nan 8.290 nan 0.000 0.484 232 D N 0.420 120.890 120.400 0.117 0.000 2.400 232 D HA 0.498 5.141 4.640 0.005 0.000 0.238 232 D C 0.757 176.977 176.300 -0.134 0.000 1.157 232 D CA 0.871 54.895 54.000 0.041 0.000 0.889 232 D CB 1.404 42.211 40.800 0.012 0.000 1.199 232 D HN 0.665 nan 8.370 nan 0.000 0.436 233 A N 1.584 124.176 122.820 -0.379 0.000 2.310 233 A HA 0.269 4.592 4.320 0.005 0.000 0.299 233 A C 0.089 177.462 177.584 -0.352 0.000 1.147 233 A CA -0.640 50.865 52.037 -0.886 0.000 0.818 233 A CB 0.509 18.955 19.000 -0.924 0.000 1.096 233 A HN 0.555 nan 8.150 nan 0.000 0.495 234 D N 0.830 121.066 120.400 -0.273 0.000 2.478 234 D HA 0.045 4.688 4.640 0.005 0.000 0.234 234 D C 0.858 177.201 176.300 0.071 0.000 1.154 234 D CA 0.685 54.685 54.000 0.001 0.000 0.874 234 D CB 0.594 41.450 40.800 0.092 0.000 1.198 234 D HN 0.594 nan 8.370 nan 0.000 0.455 235 E N 1.764 122.013 120.200 0.082 0.000 2.385 235 E HA -0.006 4.347 4.350 0.005 0.000 0.194 235 E C 1.007 177.463 176.600 -0.240 0.000 1.013 235 E CA 0.274 56.574 56.400 -0.167 0.000 0.866 235 E CB 0.243 29.579 29.700 -0.606 0.000 0.832 235 E HN 0.637 nan 8.360 nan 0.000 0.500 236 W N 0.425 121.822 121.300 0.161 0.000 2.574 236 W HA 0.053 4.717 4.660 0.007 0.000 0.282 236 W C 0.840 177.534 176.519 0.291 0.000 1.197 236 W CA 0.241 57.691 57.345 0.175 0.000 1.376 236 W CB 0.113 29.625 29.460 0.087 0.000 1.091 236 W HN 0.073 nan 8.180 nan 0.000 0.569 237 D N -1.442 119.206 120.400 0.414 0.000 2.423 237 D HA 0.227 4.870 4.640 0.005 0.000 0.212 237 D C 1.666 177.988 176.300 0.037 0.000 1.060 237 D CA 1.286 55.452 54.000 0.276 0.000 0.872 237 D CB 0.543 41.461 40.800 0.196 0.000 1.012 237 D HN 0.101 nan 8.370 nan 0.000 0.503 238 G N 0.793 109.504 108.800 -0.148 0.000 2.509 238 G HA2 -0.279 3.684 3.960 0.005 0.000 0.256 238 G HA3 -0.279 3.684 3.960 0.005 0.000 0.256 238 G C -0.806 173.849 174.900 -0.407 0.000 1.152 238 G CA -0.386 44.389 45.100 -0.542 0.000 0.951 238 G HN 0.224 nan 8.290 nan 0.000 0.559 239 Y N 2.171 122.398 120.300 -0.122 0.000 2.593 239 Y HA 0.666 5.219 4.550 0.005 0.000 0.331 239 Y C 0.801 176.689 175.900 -0.020 0.000 0.986 239 Y CA -0.014 58.056 58.100 -0.050 0.000 1.262 239 Y CB 1.356 39.781 38.460 -0.058 0.000 1.098 239 Y HN 0.656 nan 8.280 nan 0.000 0.506 243 Y N 1.970 122.150 120.300 -0.201 0.000 2.497 243 Y HA 0.313 4.866 4.550 0.004 0.000 0.334 243 Y C 0.446 176.245 175.900 -0.167 0.000 1.199 243 Y CA 0.304 58.284 58.100 -0.200 0.000 1.425 243 Y CB 1.139 39.399 38.460 -0.333 0.000 1.291 243 Y HN 0.181 nan 8.280 nan 0.000 0.562 244 V N 3.082 123.062 119.914 0.110 0.000 2.709 244 V HA 0.213 4.336 4.120 0.005 0.000 0.308 244 V C -0.547 175.684 176.094 0.229 0.000 1.062 244 V CA -1.416 60.942 62.300 0.096 0.000 0.901 244 V CB 2.032 33.904 31.823 0.081 0.000 1.003 244 V HN 0.730 nan 8.190 nan 0.000 0.425 245 N N 6.434 125.222 118.700 0.147 0.000 2.442 245 N HA 0.243 4.986 4.740 0.005 0.000 0.265 245 N C -1.415 174.161 175.510 0.111 0.000 1.138 245 N CA -1.794 51.343 53.050 0.146 0.000 0.956 245 N CB 1.634 40.175 38.487 0.089 0.000 1.067 245 N HN 0.320 nan 8.380 nan 0.000 0.474 246 P HA -0.054 nan 4.420 nan 0.000 0.229 246 P C 1.001 178.357 177.300 0.093 0.000 1.160 246 P CA 0.493 63.653 63.100 0.100 0.000 0.777 246 P CB 0.485 32.251 31.700 0.110 0.000 0.814 247 V N -0.570 119.397 119.914 0.089 0.000 2.719 247 V HA -0.044 4.079 4.120 0.005 0.000 0.252 247 V C 2.296 178.456 176.094 0.109 0.000 1.065 247 V CA 2.248 64.628 62.300 0.133 0.000 1.086 247 V CB -0.981 30.940 31.823 0.164 0.000 0.700 247 V HN 0.221 nan 8.190 nan 0.000 0.467 248 T N -2.139 112.460 114.554 0.075 0.000 3.009 248 T HA 0.324 4.677 4.350 0.005 0.000 0.267 248 T C 1.318 176.035 174.700 0.029 0.000 0.942 248 T CA 1.053 63.185 62.100 0.052 0.000 0.883 248 T CB 0.422 69.319 68.868 0.049 0.000 1.192 248 T HN 0.651 nan 8.240 nan 0.000 0.524 249 G N 0.844 109.660 108.800 0.027 0.000 2.189 249 G HA2 -0.168 3.795 3.960 0.005 0.000 0.267 249 G HA3 -0.168 3.795 3.960 0.005 0.000 0.267 249 G C 0.579 175.439 174.900 -0.066 0.000 0.975 249 G CA 0.398 45.496 45.100 -0.004 0.000 0.644 249 G HN 0.924 nan 8.290 nan 0.000 0.537 250 G N -1.208 107.554 108.800 -0.063 0.000 2.531 250 G HA2 0.588 4.551 3.960 0.005 0.000 0.281 250 G HA3 0.588 4.551 3.960 0.005 0.000 0.281 250 G C -0.026 174.749 174.900 -0.208 0.000 1.382 250 G CA -0.892 44.121 45.100 -0.145 0.000 1.045 250 G HN 0.256 nan 8.290 nan 0.000 0.533 251 Y N 0.724 121.023 120.300 -0.002 0.000 2.457 251 Y HA 0.267 4.819 4.550 0.003 0.000 0.341 251 Y C -1.338 174.568 175.900 0.011 0.000 1.240 251 Y CA -1.102 56.986 58.100 -0.019 0.000 1.437 251 Y CB -0.010 38.430 38.460 -0.034 0.000 1.328 251 Y HN 0.240 nan 8.280 nan 0.000 0.588 258 A N 0.155 122.642 122.820 -0.554 0.000 2.455 258 A HA 0.931 5.254 4.320 0.005 0.000 0.300 258 A C -1.566 175.547 177.584 -0.786 0.000 1.040 258 A CA -0.655 51.033 52.037 -0.582 0.000 0.697 258 A CB 1.133 19.742 19.000 -0.652 0.000 1.265 258 A HN 0.989 nan 8.150 nan 0.000 0.407 259 F N 0.739 120.564 119.950 -0.208 0.000 2.588 259 F HA 0.707 5.236 4.527 0.003 0.000 0.314 259 F C -0.228 175.519 175.800 -0.088 0.000 1.069 259 F CA -0.763 57.160 58.000 -0.128 0.000 0.931 259 F CB 2.118 41.037 39.000 -0.136 0.000 1.260 259 F HN 0.497 nan 8.300 nan 0.000 0.465 260 L N 2.152 123.437 121.223 0.102 0.000 2.362 260 L HA 0.612 4.955 4.340 0.005 0.000 0.271 260 L C -1.354 175.583 176.870 0.111 0.000 1.002 260 L CA -0.561 54.367 54.840 0.147 0.000 0.818 260 L CB 2.231 44.363 42.059 0.121 0.000 1.298 260 L HN 0.824 nan 8.230 nan 0.000 0.420 261 Q N 3.642 123.510 119.800 0.112 0.000 2.320 261 Q HA 0.456 4.799 4.340 0.005 0.000 0.272 261 Q C -2.147 173.886 176.000 0.055 0.000 1.023 261 Q CA -0.888 54.960 55.803 0.074 0.000 0.855 261 Q CB 2.831 31.599 28.738 0.050 0.000 1.367 261 Q HN 0.475 nan 8.270 nan 0.000 0.406 262 L N 3.604 124.868 121.223 0.068 0.000 2.307 262 L HA 0.547 4.890 4.340 0.005 0.000 0.284 262 L C -1.764 175.102 176.870 -0.007 0.000 1.023 262 L CA -0.587 54.292 54.840 0.065 0.000 0.810 262 L CB 1.494 43.612 42.059 0.097 0.000 1.231 262 L HN 0.795 nan 8.230 nan 0.000 0.423 263 L N 7.545 128.739 121.223 -0.048 0.000 2.337 263 L HA 0.505 4.848 4.340 0.005 0.000 0.269 263 L C -2.168 174.682 176.870 -0.033 0.000 1.018 263 L CA -1.756 52.970 54.840 -0.189 0.000 0.876 263 L CB 1.245 43.284 42.059 -0.032 0.000 1.236 263 L HN 0.468 nan 8.230 nan 0.000 0.436 264 P HA -0.065 nan 4.420 nan 0.000 0.269 264 P C -0.489 176.910 177.300 0.164 0.000 1.211 264 P CA -0.286 62.866 63.100 0.088 0.000 0.781 264 P CB 0.548 32.317 31.700 0.114 0.000 0.877 265 K N 1.382 121.861 120.400 0.131 0.000 2.447 265 K HA 0.274 4.597 4.320 0.005 0.000 0.281 265 K C 0.956 177.639 176.600 0.137 0.000 1.031 265 K CA 0.803 57.164 56.287 0.124 0.000 1.019 265 K CB -0.870 31.683 32.500 0.089 0.000 0.918 265 K HN 0.729 nan 8.250 nan 0.000 0.476 266 G N 3.634 112.517 108.800 0.138 0.000 2.179 266 G HA2 -0.259 3.704 3.960 0.005 0.000 0.220 266 G HA3 -0.259 3.704 3.960 0.005 0.000 0.220 266 G C -0.165 174.801 174.900 0.109 0.000 0.990 266 G CA -0.169 44.989 45.100 0.096 0.000 0.646 266 G HN 0.614 nan 8.290 nan 0.000 0.517 267 F N 2.082 122.056 119.950 0.041 0.000 2.553 267 F HA 0.500 5.029 4.527 0.005 0.000 0.356 267 F C 0.472 176.297 175.800 0.041 0.000 1.142 267 F CA 0.285 58.309 58.000 0.039 0.000 1.322 267 F CB 0.995 40.034 39.000 0.064 0.000 1.126 267 F HN 0.718 nan 8.300 nan 0.000 0.599 268 A N 4.912 127.223 122.820 -0.847 0.000 2.679 268 A HA 0.498 4.821 4.320 0.005 0.000 0.288 268 A C -0.432 176.670 177.584 -0.804 0.000 1.160 268 A CA -0.143 51.556 52.037 -0.563 0.000 0.763 268 A CB 0.063 18.880 19.000 -0.305 0.000 1.270 268 A HN 0.932 nan 8.150 nan 0.000 0.417 269 S N 2.280 117.532 115.700 -0.748 0.000 2.624 269 S HA 0.570 5.043 4.470 0.005 0.000 0.263 269 S C 0.391 174.783 174.600 -0.347 0.000 1.287 269 S CA -0.411 57.489 58.200 -0.500 0.000 0.990 269 S CB 0.575 63.831 63.200 0.095 0.000 0.950 269 S HN 0.726 nan 8.310 nan 0.000 0.561 270 R N 0.009 120.244 120.500 -0.441 0.000 2.637 270 R HA 0.453 4.796 4.340 0.005 0.000 0.269 270 R C -0.581 175.685 176.300 -0.056 0.000 1.089 270 R CA -0.759 55.100 56.100 -0.401 0.000 1.177 270 R CB 0.376 30.142 30.300 -0.890 0.000 1.091 270 R HN 0.529 nan 8.270 nan 0.000 0.540 271 V N 1.302 121.276 119.914 0.100 0.000 2.614 271 V HA 0.379 4.502 4.120 0.005 0.000 0.291 271 V C 0.363 176.707 176.094 0.416 0.000 1.049 271 V CA -0.205 62.202 62.300 0.179 0.000 1.038 271 V CB 0.931 32.822 31.823 0.113 0.000 0.980 271 V HN 0.879 nan 8.190 nan 0.000 0.481 272 A N 5.405 128.374 122.820 0.248 0.000 2.454 272 A HA 0.911 5.234 4.320 0.005 0.000 0.302 272 A C -0.435 177.111 177.584 -0.062 0.000 1.079 272 A CA -0.971 51.105 52.037 0.065 0.000 0.731 272 A CB 1.619 20.647 19.000 0.047 0.000 1.299 272 A HN 0.826 nan 8.150 nan 0.000 0.413 273 R N -0.167 120.184 120.500 -0.249 0.000 2.803 273 R HA 0.799 5.142 4.340 0.005 0.000 0.276 273 R C -0.694 175.497 176.300 -0.181 0.000 0.978 273 R CA -0.399 55.493 56.100 -0.347 0.000 0.939 273 R CB 2.382 32.029 30.300 -1.089 0.000 1.179 273 R HN 0.870 nan 8.270 nan 0.000 0.472 274 T N -3.083 111.512 114.554 0.069 0.000 2.883 274 T HA 0.214 4.567 4.350 0.005 0.000 0.296 274 T C 0.849 175.750 174.700 0.336 0.000 1.117 274 T CA -0.820 61.390 62.100 0.182 0.000 1.006 274 T CB 1.650 70.650 68.868 0.220 0.000 1.191 274 T HN 0.642 nan 8.240 nan 0.000 0.508 275 T N -1.817 112.827 114.554 0.150 0.000 3.088 275 T HA 0.061 4.414 4.350 0.005 0.000 0.259 275 T C 0.323 175.145 174.700 0.203 0.000 1.122 275 T CA 0.313 62.503 62.100 0.151 0.000 1.095 275 T CB -0.536 68.325 68.868 -0.013 0.000 0.930 275 T HN 0.807 nan 8.240 nan 0.000 0.508 276 D N 2.062 122.623 120.400 0.269 0.000 2.396 276 D HA 0.259 4.902 4.640 0.005 0.000 0.225 276 D C -0.685 175.688 176.300 0.122 0.000 1.121 276 D CA -0.480 53.637 54.000 0.195 0.000 0.853 276 D CB 1.022 41.947 40.800 0.209 0.000 1.043 276 D HN 0.011 nan 8.370 nan 0.000 0.500 277 S N 1.960 117.711 115.700 0.085 0.000 2.558 277 S HA 0.197 4.670 4.470 0.005 0.000 0.293 277 S C 0.237 174.820 174.600 -0.029 0.000 1.292 277 S CA 0.035 58.262 58.200 0.045 0.000 1.063 277 S CB 0.442 63.657 63.200 0.025 0.000 0.831 277 S HN 0.519 nan 8.310 nan 0.000 0.499 278 T N 2.598 117.125 114.554 -0.044 0.000 2.861 278 T HA 0.463 4.816 4.350 0.005 0.000 0.287 278 T C -0.359 174.170 174.700 -0.285 0.000 1.003 278 T CA -0.444 61.528 62.100 -0.212 0.000 0.977 278 T CB 0.994 69.733 68.868 -0.215 0.000 0.996 278 T HN 0.363 nan 8.240 nan 0.000 0.448 279 I N 3.209 123.396 120.570 -0.640 0.000 2.339 279 I HA 0.465 4.638 4.170 0.005 0.000 0.290 279 I C -0.895 174.815 176.117 -0.679 0.000 0.994 279 I CA -1.197 59.729 61.300 -0.622 0.000 1.191 279 I CB -0.112 37.297 38.000 -0.986 0.000 1.343 279 I HN 0.720 nan 8.210 nan 0.000 0.458 280 Y N 3.862 123.894 120.300 -0.447 0.000 2.360 280 Y HA 0.503 5.056 4.550 0.006 0.000 0.337 280 Y C 0.419 176.050 175.900 -0.448 0.000 1.039 280 Y CA -0.439 57.331 58.100 -0.551 0.000 1.109 280 Y CB 1.276 39.166 38.460 -0.949 0.000 1.201 280 Y HN 0.655 nan 8.280 nan 0.000 0.458 281 H N 2.417 121.358 119.070 -0.216 0.000 2.547 281 H HA 0.496 5.055 4.556 0.005 0.000 0.342 281 H C -1.417 173.849 175.328 -0.103 0.000 1.048 281 H CA -0.924 55.042 56.048 -0.136 0.000 1.204 281 H CB 1.407 31.145 29.762 -0.041 0.000 1.493 281 H HN 0.494 nan 8.280 nan 0.000 0.511 282 V N 7.488 127.270 119.914 -0.221 0.000 2.356 282 V HA -0.072 4.051 4.120 0.005 0.000 0.258 282 V C 1.420 177.257 176.094 -0.430 0.000 1.065 282 V CA 0.198 62.372 62.300 -0.209 0.000 0.935 282 V CB 0.564 32.426 31.823 0.064 0.000 1.061 282 V HN 0.725 nan 8.190 nan 0.000 0.484 283 V N 4.490 124.206 119.914 -0.331 0.000 2.548 283 V HA 0.033 4.156 4.120 0.005 0.000 0.249 283 V C 0.778 176.835 176.094 -0.062 0.000 1.055 283 V CA 2.074 64.236 62.300 -0.231 0.000 1.065 283 V CB -0.290 31.527 31.823 -0.010 0.000 0.681 283 V HN 1.035 nan 8.190 nan 0.000 0.462 284 E N -1.923 118.305 120.200 0.047 0.000 2.388 284 E HA 0.542 4.895 4.350 0.005 0.000 0.281 284 E C -0.262 176.442 176.600 0.173 0.000 1.046 284 E CA -0.373 56.095 56.400 0.114 0.000 0.825 284 E CB 1.179 30.967 29.700 0.147 0.000 1.243 284 E HN 0.901 nan 8.360 nan 0.000 0.438 285 G N 0.716 109.625 108.800 0.182 0.000 2.483 285 G HA2 0.284 4.247 3.960 0.005 0.000 0.521 285 G HA3 0.284 4.247 3.960 0.005 0.000 0.521 285 G C -0.760 174.283 174.900 0.238 0.000 1.278 285 G CA -0.341 44.885 45.100 0.211 0.000 0.965 285 G HN 1.583 nan 8.290 nan 0.000 0.504 286 S N -1.536 114.256 115.700 0.152 0.000 2.567 286 S HA 1.056 5.529 4.470 0.005 0.000 0.270 286 S C 0.140 174.450 174.600 -0.482 0.000 1.152 286 S CA 0.434 58.544 58.200 -0.150 0.000 0.835 286 S CB 1.480 64.629 63.200 -0.086 0.000 1.115 286 S HN 2.945 nan 8.310 nan 0.000 0.459 287 G N 0.245 108.383 108.800 -1.103 0.000 2.404 287 G HA2 0.462 4.424 3.960 0.005 0.000 0.253 287 G HA3 0.462 4.424 3.960 0.005 0.000 0.253 287 G C -2.244 172.159 174.900 -0.829 0.000 1.253 287 G CA -0.413 44.242 45.100 -0.742 0.000 0.917 287 G HN 0.865 nan 8.290 nan 0.000 0.480 288 Q N -1.009 118.637 119.800 -0.257 0.000 2.413 288 Q HA 0.756 5.099 4.340 0.005 0.000 0.276 288 Q C -1.171 174.974 176.000 0.242 0.000 1.099 288 Q CA -0.621 55.167 55.803 -0.024 0.000 0.814 288 Q CB 2.464 31.165 28.738 -0.063 0.000 1.379 288 Q HN 0.856 nan 8.270 nan 0.000 0.436 289 V N 2.102 122.099 119.914 0.138 0.000 2.925 289 V HA 0.649 4.772 4.120 0.005 0.000 0.311 289 V C -0.982 175.011 176.094 -0.167 0.000 1.104 289 V CA -0.790 61.502 62.300 -0.013 0.000 0.954 289 V CB 2.322 33.971 31.823 -0.291 0.000 1.022 289 V HN 0.715 nan 8.190 nan 0.000 0.427 290 I N 3.240 123.661 120.570 -0.248 0.000 2.437 290 I HA 0.402 4.575 4.170 0.005 0.000 0.279 290 I C -0.199 175.790 176.117 -0.214 0.000 1.028 290 I CA -0.452 60.708 61.300 -0.232 0.000 1.142 290 I CB 1.031 38.909 38.000 -0.204 0.000 1.266 290 I HN 0.526 nan 8.210 nan 0.000 0.461 291 I N 3.047 123.521 120.570 -0.161 0.000 2.337 291 I HA 0.580 4.752 4.170 0.005 0.000 0.285 291 I C 1.402 177.521 176.117 0.004 0.000 1.041 291 I CA -0.816 60.460 61.300 -0.041 0.000 1.199 291 I CB 0.305 38.342 38.000 0.061 0.000 1.370 291 I HN 1.042 nan 8.210 nan 0.000 0.470 292 G N 5.372 114.166 108.800 -0.009 0.000 2.089 292 G HA2 -0.292 3.671 3.960 0.005 0.000 0.250 292 G HA3 -0.292 3.671 3.960 0.005 0.000 0.250 292 G C 0.709 175.564 174.900 -0.076 0.000 0.772 292 G CA 1.003 46.061 45.100 -0.070 0.000 1.141 292 G HN 0.986 nan 8.290 nan 0.000 0.356 293 N N -1.259 117.372 118.700 -0.115 0.000 2.976 293 N HA -0.142 4.601 4.740 0.005 0.000 0.206 293 N C 0.256 175.676 175.510 -0.150 0.000 0.910 293 N CA 1.825 54.806 53.050 -0.116 0.000 1.030 293 N CB -0.866 37.566 38.487 -0.091 0.000 1.019 293 N HN 0.830 nan 8.380 nan 0.000 0.577 294 E N -0.336 119.744 120.200 -0.200 0.000 2.312 294 E HA 0.641 4.994 4.350 0.005 0.000 0.267 294 E C -0.848 175.424 176.600 -0.547 0.000 0.894 294 E CA -0.482 55.682 56.400 -0.393 0.000 0.773 294 E CB 2.594 32.044 29.700 -0.417 0.000 1.241 294 E HN 0.063 nan 8.360 nan 0.000 0.432 295 T N 1.616 115.711 114.554 -0.764 0.000 2.952 295 T HA 0.652 5.005 4.350 0.005 0.000 0.305 295 T C -1.852 172.368 174.700 -0.799 0.000 1.064 295 T CA -0.511 61.242 62.100 -0.579 0.000 1.008 295 T CB 0.365 69.041 68.868 -0.319 0.000 1.078 295 T HN 0.280 nan 8.240 nan 0.000 0.459 296 F N 1.778 121.596 119.950 -0.219 0.000 2.565 296 F HA 0.601 5.130 4.527 0.004 0.000 0.313 296 F C 0.603 176.279 175.800 -0.207 0.000 1.091 296 F CA -0.914 56.898 58.000 -0.312 0.000 0.915 296 F CB 2.335 41.055 39.000 -0.467 0.000 1.208 296 F HN 0.399 nan 8.300 nan 0.000 0.453 297 S N 2.974 118.644 115.700 -0.049 0.000 2.545 297 S HA 0.629 5.101 4.470 0.005 0.000 0.275 297 S C -0.808 173.848 174.600 0.093 0.000 1.299 297 S CA -0.453 57.722 58.200 -0.042 0.000 1.048 297 S CB 0.203 63.370 63.200 -0.054 0.000 0.938 297 S HN 0.462 nan 8.310 nan 0.000 0.496 298 F N 0.007 120.057 119.950 0.167 0.000 2.603 298 F HA 0.926 5.457 4.527 0.006 0.000 0.317 298 F C -0.242 175.716 175.800 0.263 0.000 1.066 298 F CA -0.849 57.352 58.000 0.335 0.000 0.941 298 F CB 1.167 40.454 39.000 0.478 0.000 1.291 298 F HN 0.398 nan 8.300 nan 0.000 0.472 299 S N 0.025 116.037 115.700 0.521 0.000 2.638 299 S HA 0.752 5.225 4.470 0.005 0.000 0.274 299 S C -0.936 173.892 174.600 0.380 0.000 1.157 299 S CA -0.502 57.903 58.200 0.342 0.000 0.826 299 S CB 1.563 64.912 63.200 0.250 0.000 1.139 299 S HN 1.101 nan 8.310 nan 0.000 0.474 300 A N 1.583 124.557 122.820 0.257 0.000 2.591 300 A HA 0.343 4.666 4.320 0.005 0.000 0.244 300 A C 0.693 178.359 177.584 0.136 0.000 1.031 300 A CA 0.655 52.791 52.037 0.165 0.000 0.767 300 A CB -0.453 18.618 19.000 0.118 0.000 0.942 300 A HN 0.836 nan 8.150 nan 0.000 0.514 301 K N 0.243 120.656 120.400 0.022 0.000 3.587 301 K HA -0.129 4.194 4.320 0.005 0.000 0.294 301 K C -0.171 176.574 176.600 0.242 0.000 1.279 301 K CA 1.578 57.870 56.287 0.009 0.000 1.004 301 K CB -2.228 29.967 32.500 -0.508 0.000 1.276 301 K HN 0.873 nan 8.250 nan 0.000 0.459 302 D N 0.538 121.102 120.400 0.273 0.000 2.363 302 D HA 0.273 4.916 4.640 0.005 0.000 0.240 302 D C 0.404 176.846 176.300 0.237 0.000 1.236 302 D CA 0.150 54.303 54.000 0.255 0.000 0.927 302 D CB 0.730 41.741 40.800 0.351 0.000 1.150 302 D HN 0.127 nan 8.370 nan 0.000 0.458 303 I N 0.304 120.957 120.570 0.138 0.000 2.582 303 I HA 0.745 4.918 4.170 0.005 0.000 0.292 303 I C -1.599 174.668 176.117 0.250 0.000 1.066 303 I CA -0.755 60.606 61.300 0.102 0.000 1.053 303 I CB 0.849 38.843 38.000 -0.010 0.000 1.241 303 I HN 0.409 nan 8.210 nan 0.000 0.421 304 F N 5.050 125.148 119.950 0.248 0.000 2.613 304 F HA 0.884 5.414 4.527 0.005 0.000 0.310 304 F C -0.997 174.952 175.800 0.248 0.000 1.085 304 F CA -1.409 56.730 58.000 0.233 0.000 0.945 304 F CB 1.197 40.320 39.000 0.205 0.000 1.298 304 F HN 0.642 nan 8.300 nan 0.000 0.455 305 V N 2.729 122.908 119.914 0.442 0.000 2.555 305 V HA 0.755 4.877 4.120 0.005 0.000 0.302 305 V C -1.448 174.837 176.094 0.319 0.000 1.038 305 V CA -0.720 61.763 62.300 0.306 0.000 0.887 305 V CB 1.866 33.809 31.823 0.200 0.000 0.991 305 V HN 0.796 nan 8.190 nan 0.000 0.434 306 V N 9.341 129.438 119.914 0.304 0.000 2.293 306 V HA 0.419 4.542 4.120 0.005 0.000 0.275 306 V C -2.258 173.891 176.094 0.092 0.000 1.021 306 V CA -1.666 60.779 62.300 0.241 0.000 0.815 306 V CB 1.270 33.313 31.823 0.368 0.000 1.025 306 V HN 0.852 nan 8.190 nan 0.000 0.448 307 P HA 0.171 nan 4.420 nan 0.000 0.274 307 P C 0.261 177.553 177.300 -0.012 0.000 1.237 307 P CA -0.170 62.820 63.100 -0.183 0.000 0.793 307 P CB 0.257 31.649 31.700 -0.512 0.000 0.977 308 T N 2.964 117.586 114.554 0.113 0.000 2.867 308 T HA -0.183 4.170 4.350 0.005 0.000 0.290 308 T C 0.466 175.486 174.700 0.534 0.000 1.025 308 T CA 0.792 63.062 62.100 0.282 0.000 1.146 308 T CB -0.743 68.252 68.868 0.211 0.000 1.024 308 T HN 0.575 nan 8.240 nan 0.000 0.519 309 W N 2.164 123.561 121.300 0.163 0.000 3.834 309 W HA -0.254 4.412 4.660 0.009 0.000 0.320 309 W C -0.150 176.466 176.519 0.161 0.000 1.201 309 W CA 0.143 57.570 57.345 0.137 0.000 0.701 309 W CB -1.515 27.991 29.460 0.077 0.000 2.264 309 W HN 0.793 nan 8.180 nan 0.000 1.413 310 H N 0.182 119.283 119.070 0.051 0.000 2.517 310 H HA 0.327 4.886 4.556 0.004 0.000 0.317 310 H C 1.069 176.345 175.328 -0.088 0.000 1.080 310 H CA 0.149 56.182 56.048 -0.025 0.000 1.301 310 H CB 0.988 30.773 29.762 0.038 0.000 1.425 310 H HN 0.036 nan 8.280 nan 0.000 0.471 311 G N 2.910 111.664 108.800 -0.078 0.000 2.335 311 G HA2 0.205 4.168 3.960 0.005 0.000 0.268 311 G HA3 0.205 4.168 3.960 0.005 0.000 0.268 311 G C -0.005 174.845 174.900 -0.083 0.000 1.228 311 G CA -0.225 44.815 45.100 -0.100 0.000 0.968 311 G HN 0.391 nan 8.290 nan 0.000 0.459 312 V N 2.983 122.844 119.914 -0.089 0.000 2.612 312 V HA 0.872 4.995 4.120 0.005 0.000 0.301 312 V C 0.025 175.908 176.094 -0.352 0.000 1.046 312 V CA 0.004 62.167 62.300 -0.228 0.000 0.946 312 V CB 1.966 33.672 31.823 -0.195 0.000 1.003 312 V HN 1.219 nan 8.190 nan 0.000 0.459 313 S N 5.191 120.535 115.700 -0.593 0.000 2.537 313 S HA 0.743 5.216 4.470 0.005 0.000 0.271 313 S C -1.290 172.887 174.600 -0.704 0.000 1.148 313 S CA -0.716 57.148 58.200 -0.559 0.000 0.868 313 S CB 1.319 64.370 63.200 -0.248 0.000 1.115 313 S HN 0.564 nan 8.310 nan 0.000 0.461 314 F N 0.191 120.172 119.950 0.050 0.000 2.561 314 F HA 0.755 5.285 4.527 0.004 0.000 0.321 314 F C -0.101 175.741 175.800 0.070 0.000 1.065 314 F CA -0.812 57.257 58.000 0.115 0.000 0.934 314 F CB 1.879 41.022 39.000 0.238 0.000 1.215 314 F HN 0.450 nan 8.300 nan 0.000 0.471 315 Q N 1.024 120.980 119.800 0.259 0.000 2.320 315 Q HA 0.472 4.815 4.340 0.005 0.000 0.268 315 Q C -0.932 175.156 176.000 0.146 0.000 1.023 315 Q CA -0.703 55.167 55.803 0.111 0.000 0.744 315 Q CB 2.085 30.825 28.738 0.003 0.000 1.246 315 Q HN 0.692 nan 8.270 nan 0.000 0.462 316 T N -1.505 113.158 114.554 0.182 0.000 2.855 316 T HA 0.732 5.085 4.350 0.005 0.000 0.281 316 T C -0.110 174.643 174.700 0.088 0.000 1.007 316 T CA -0.909 61.286 62.100 0.160 0.000 1.009 316 T CB 1.868 70.894 68.868 0.263 0.000 0.983 316 T HN 0.388 nan 8.240 nan 0.000 0.455 317 T N 2.544 117.117 114.554 0.032 0.000 2.823 317 T HA 0.497 4.850 4.350 0.005 0.000 0.279 317 T C -1.186 173.543 174.700 0.048 0.000 0.998 317 T CA -0.222 61.894 62.100 0.027 0.000 0.994 317 T CB 0.208 69.068 68.868 -0.013 0.000 0.960 317 T HN 0.780 nan 8.240 nan 0.000 0.448 318 Q N 2.238 122.075 119.800 0.062 0.000 3.236 318 Q HA -0.117 4.226 4.340 0.005 0.000 0.025 318 Q C -1.269 174.797 176.000 0.110 0.000 1.711 318 Q CA 0.371 56.222 55.803 0.080 0.000 0.240 318 Q CB -0.630 28.152 28.738 0.073 0.000 0.585 318 Q HN 0.905 nan 8.270 nan 0.000 0.322 319 D N 1.811 122.275 120.400 0.105 0.000 2.382 319 D HA 0.201 4.844 4.640 0.005 0.000 0.259 319 D C -0.283 176.099 176.300 0.136 0.000 1.224 319 D CA 0.432 54.499 54.000 0.112 0.000 0.894 319 D CB 0.560 41.416 40.800 0.094 0.000 1.127 319 D HN 0.253 nan 8.370 nan 0.000 0.487 320 S N 1.183 116.978 115.700 0.158 0.000 2.473 320 S HA 0.418 4.891 4.470 0.005 0.000 0.307 320 S C -0.077 174.608 174.600 0.142 0.000 1.094 320 S CA -0.808 57.511 58.200 0.199 0.000 1.070 320 S CB 1.930 65.319 63.200 0.316 0.000 1.019 320 S HN 0.137 nan 8.310 nan 0.000 0.480 321 V N 4.348 124.353 119.914 0.151 0.000 2.328 321 V HA 0.367 4.490 4.120 0.005 0.000 0.278 321 V C -0.823 175.331 176.094 0.101 0.000 1.021 321 V CA -0.633 61.754 62.300 0.146 0.000 0.838 321 V CB 1.032 32.996 31.823 0.234 0.000 0.999 321 V HN 0.633 nan 8.190 nan 0.000 0.447 322 L N 6.059 127.312 121.223 0.051 0.000 2.255 322 L HA 0.474 4.817 4.340 0.005 0.000 0.289 322 L C -0.475 176.457 176.870 0.103 0.000 1.046 322 L CA 0.016 54.868 54.840 0.021 0.000 0.816 322 L CB 0.811 42.831 42.059 -0.065 0.000 1.197 322 L HN 0.565 nan 8.230 nan 0.000 0.427 323 F N 4.145 124.022 119.950 -0.123 0.000 2.394 323 F HA 0.674 5.204 4.527 0.005 0.000 0.340 323 F C 0.369 176.052 175.800 -0.195 0.000 1.105 323 F CA -0.125 57.744 58.000 -0.218 0.000 1.124 323 F CB 1.102 39.672 39.000 -0.718 0.000 1.145 323 F HN 0.591 nan 8.300 nan 0.000 0.505 324 S N 5.290 120.436 115.700 -0.924 0.000 2.671 324 S HA 0.877 5.350 4.470 0.005 0.000 0.277 324 S C -1.123 173.031 174.600 -0.745 0.000 1.165 324 S CA -0.744 56.922 58.200 -0.891 0.000 0.822 324 S CB 2.240 64.767 63.200 -1.120 0.000 1.150 324 S HN 0.984 nan 8.310 nan 0.000 0.479 325 F N -1.470 118.100 119.950 -0.633 0.000 2.773 325 F HA 0.900 5.429 4.527 0.003 0.000 0.314 325 F C -0.675 175.011 175.800 -0.191 0.000 1.160 325 F CA -0.219 57.565 58.000 -0.361 0.000 0.920 325 F CB 1.027 39.781 39.000 -0.410 0.000 1.323 325 F HN 1.227 nan 8.300 nan 0.000 0.457 326 S N -0.652 115.091 115.700 0.072 0.000 2.724 326 S HA 0.400 4.872 4.470 0.005 0.000 0.278 326 S C -1.421 173.208 174.600 0.048 0.000 1.190 326 S CA -0.214 57.978 58.200 -0.013 0.000 0.860 326 S CB 1.113 64.289 63.200 -0.041 0.000 1.206 326 S HN 0.956 nan 8.310 nan 0.000 0.507 327 D N -0.897 119.514 120.400 0.018 0.000 2.491 327 D HA 0.266 4.909 4.640 0.005 0.000 0.228 327 D C 1.210 177.478 176.300 -0.053 0.000 1.183 327 D CA -0.587 53.408 54.000 -0.007 0.000 0.827 327 D CB 0.133 40.947 40.800 0.024 0.000 0.989 327 D HN 0.477 nan 8.370 nan 0.000 0.494 328 R N 0.454 120.902 120.500 -0.086 0.000 2.119 328 R HA -0.129 4.214 4.340 0.005 0.000 0.246 328 R C -0.694 175.447 176.300 -0.265 0.000 1.146 328 R CA 1.678 57.688 56.100 -0.149 0.000 0.962 328 R CB -0.811 29.378 30.300 -0.185 0.000 0.863 328 R HN 0.260 nan 8.270 nan 0.000 0.442 329 P HA -0.125 nan 4.420 nan 0.000 0.218 329 P C 1.333 178.547 177.300 -0.144 0.000 1.149 329 P CA 1.419 64.249 63.100 -0.451 0.000 0.817 329 P CB -0.052 31.276 31.700 -0.620 0.000 0.785 330 V N -2.502 117.354 119.914 -0.097 0.000 2.453 330 V HA -0.221 3.902 4.120 0.005 0.000 0.247 330 V C 2.042 178.143 176.094 0.011 0.000 1.048 330 V CA 1.493 63.778 62.300 -0.025 0.000 1.049 330 V CB -1.655 30.164 31.823 -0.007 0.000 0.672 330 V HN 0.073 nan 8.190 nan 0.000 0.457 331 Q N 0.437 120.253 119.800 0.026 0.000 2.079 331 Q HA -0.158 4.185 4.340 0.005 0.000 0.200 331 Q C 2.326 178.390 176.000 0.108 0.000 0.974 331 Q CA 1.959 57.815 55.803 0.089 0.000 0.840 331 Q CB -0.224 28.616 28.738 0.169 0.000 0.898 331 Q HN 0.754 nan 8.270 nan 0.000 0.430 332 E N 0.683 120.923 120.200 0.067 0.000 2.204 332 E HA -0.131 4.222 4.350 0.005 0.000 0.194 332 E C 1.884 178.531 176.600 0.078 0.000 0.989 332 E CA 0.770 57.221 56.400 0.085 0.000 0.824 332 E CB -0.041 29.691 29.700 0.054 0.000 0.756 332 E HN 0.319 nan 8.360 nan 0.000 0.477 333 A N 0.939 123.793 122.820 0.057 0.000 1.968 333 A HA -0.063 4.260 4.320 0.005 0.000 0.217 333 A C 1.905 179.517 177.584 0.046 0.000 1.169 333 A CA 0.774 52.842 52.037 0.052 0.000 0.638 333 A CB -0.203 18.820 19.000 0.038 0.000 0.812 333 A HN 0.136 nan 8.150 nan 0.000 0.446 334 L N -0.716 120.535 121.223 0.046 0.000 2.685 334 L HA 0.263 4.606 4.340 0.005 0.000 0.233 334 L C 1.402 178.299 176.870 0.045 0.000 1.173 334 L CA 0.285 55.149 54.840 0.039 0.000 0.961 334 L CB -0.354 41.724 42.059 0.032 0.000 1.217 334 L HN 0.501 nan 8.230 nan 0.000 0.478 335 G N 0.902 109.739 108.800 0.061 0.000 2.258 335 G HA2 -0.295 3.668 3.960 0.005 0.000 0.274 335 G HA3 -0.295 3.668 3.960 0.005 0.000 0.274 335 G C 0.591 175.528 174.900 0.062 0.000 1.021 335 G CA 0.590 45.728 45.100 0.064 0.000 0.798 335 G HN 0.455 nan 8.290 nan 0.000 0.507 336 L N -1.612 119.660 121.223 0.080 0.000 2.731 336 L HA 0.433 4.776 4.340 0.005 0.000 0.240 336 L C 1.271 178.198 176.870 0.095 0.000 1.120 336 L CA -0.671 54.201 54.840 0.054 0.000 0.913 336 L CB 0.167 42.247 42.059 0.035 0.000 1.213 336 L HN 0.256 nan 8.230 nan 0.000 0.515 337 F N 2.338 122.290 119.950 0.003 0.000 2.529 337 F HA 0.321 4.848 4.527 0.001 0.000 0.365 337 F C 0.530 176.338 175.800 0.012 0.000 1.102 337 F CA 0.049 58.060 58.000 0.017 0.000 1.271 337 F CB 0.376 39.402 39.000 0.044 0.000 1.120 337 F HN -0.120 nan 8.300 nan 0.000 0.579 338 R N 5.226 125.118 120.500 -1.013 0.000 2.564 338 R HA 0.278 4.621 4.340 0.005 0.000 0.284 338 R C -1.692 174.086 176.300 -0.870 0.000 1.031 338 R CA -0.702 54.940 56.100 -0.764 0.000 0.904 338 R CB 1.754 31.806 30.300 -0.413 0.000 1.199 338 R HN 0.864 nan 8.270 nan 0.000 0.443 339 E N 2.193 122.083 120.200 -0.518 0.000 2.222 339 E HA 0.637 4.989 4.350 0.005 0.000 0.267 339 E C -1.807 174.696 176.600 -0.162 0.000 0.884 339 E CA -0.693 55.545 56.400 -0.270 0.000 0.764 339 E CB 2.071 31.669 29.700 -0.169 0.000 1.169 339 E HN 0.650 nan 8.360 nan 0.000 0.413 340 A N 4.564 127.226 122.820 -0.263 0.000 2.353 340 A HA 0.558 4.881 4.320 0.005 0.000 0.299 340 A C -0.923 176.178 177.584 -0.804 0.000 1.089 340 A CA -0.720 51.015 52.037 -0.503 0.000 0.736 340 A CB 0.949 19.662 19.000 -0.478 0.000 1.195 340 A HN 0.650 nan 8.150 nan 0.000 0.447 341 R N 2.449 122.441 120.500 -0.847 0.000 2.272 341 R HA 0.467 4.810 4.340 0.005 0.000 0.323 341 R C -1.283 174.651 176.300 -0.610 0.000 1.002 341 R CA -0.177 55.303 56.100 -1.033 0.000 0.900 341 R CB 0.888 30.219 30.300 -1.615 0.000 1.151 341 R HN 0.763 nan 8.270 nan 0.000 0.507 342 Y N 0.000 120.377 120.300 0.129 0.000 2.660 342 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 342 Y CA 0.000 58.225 58.100 0.208 0.000 1.940 342 Y CB 0.000 38.506 38.460 0.076 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758