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 2e2h_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.594 176.600 -0.011 0.000 1.382 3 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 3 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 4 E N -0.126 120.069 120.200 -0.009 0.000 2.086 4 E HA -0.176 4.177 4.350 0.006 0.000 0.205 4 E C 0.941 177.539 176.600 -0.004 0.000 1.027 4 E CA 1.765 58.162 56.400 -0.006 0.000 0.830 4 E CB -0.069 29.628 29.700 -0.005 0.000 0.751 4 E HN 0.383 nan 8.360 nan 0.000 0.456 5 G N 0.699 109.497 108.800 -0.003 0.000 3.364 5 G HA2 0.285 4.249 3.960 0.006 0.000 0.191 5 G HA3 0.285 4.249 3.960 0.006 0.000 0.191 5 G C -2.334 172.567 174.900 0.002 0.000 1.352 5 G CA -0.590 44.511 45.100 0.001 0.000 0.758 5 G HN 0.068 nan 8.290 nan 0.000 0.730 6 P HA 0.019 nan 4.420 nan 0.000 0.257 6 P C -0.911 176.390 177.300 0.002 0.000 1.144 6 P CA 0.843 63.950 63.100 0.013 0.000 0.761 6 P CB 0.276 31.984 31.700 0.013 0.000 0.734 7 Q N 2.697 122.498 119.800 0.003 0.000 2.466 7 Q HA 0.269 4.612 4.340 0.006 0.000 0.242 7 Q C -0.324 175.671 176.000 -0.008 0.000 1.046 7 Q CA -0.623 55.173 55.803 -0.011 0.000 0.841 7 Q CB 1.175 29.901 28.738 -0.020 0.000 1.193 7 Q HN 0.194 nan 8.270 nan 0.000 0.508 8 V N 2.449 122.354 119.914 -0.016 0.000 2.546 8 V HA 0.391 4.514 4.120 0.006 0.000 0.284 8 V C 0.228 176.306 176.094 -0.027 0.000 1.050 8 V CA -0.366 61.927 62.300 -0.012 0.000 0.981 8 V CB 0.990 32.764 31.823 -0.083 0.000 0.990 8 V HN 0.476 nan 8.190 nan 0.000 0.474 9 K N 4.578 124.983 120.400 0.008 0.000 2.507 9 K HA 0.611 4.934 4.320 0.006 0.000 0.251 9 K C -1.331 175.302 176.600 0.055 0.000 0.943 9 K CA -0.682 55.601 56.287 -0.005 0.000 0.794 9 K CB 2.155 34.632 32.500 -0.039 0.000 1.188 9 K HN 0.420 nan 8.250 nan 0.000 0.428 10 I N 3.065 123.654 120.570 0.031 0.000 2.566 10 I HA 0.339 4.513 4.170 0.006 0.000 0.303 10 I C 1.337 177.492 176.117 0.064 0.000 0.983 10 I CA -0.445 60.904 61.300 0.081 0.000 1.235 10 I CB 1.180 39.200 38.000 0.035 0.000 1.386 10 I HN 0.798 nan 8.210 nan 0.000 0.494 11 R N 2.006 122.560 120.500 0.091 0.000 2.444 11 R HA 0.421 4.765 4.340 0.006 0.000 0.201 11 R C -0.149 176.195 176.300 0.074 0.000 0.861 11 R CA -0.155 55.989 56.100 0.073 0.000 1.034 11 R CB 1.047 31.398 30.300 0.086 0.000 1.347 11 R HN 0.602 nan 8.270 nan 0.000 0.659 12 E N 0.747 121.000 120.200 0.089 0.000 2.292 12 E HA 0.693 5.047 4.350 0.006 0.000 0.272 12 E C -1.730 174.924 176.600 0.090 0.000 0.881 12 E CA -0.804 55.642 56.400 0.078 0.000 0.754 12 E CB 2.585 32.328 29.700 0.072 0.000 1.201 12 E HN 0.356 nan 8.360 nan 0.000 0.425 13 A N 1.624 124.485 122.820 0.069 0.000 2.520 13 A HA 0.770 5.093 4.320 0.006 0.000 0.298 13 A C -0.760 176.854 177.584 0.050 0.000 1.051 13 A CA -0.538 51.540 52.037 0.068 0.000 0.690 13 A CB 1.629 20.660 19.000 0.052 0.000 1.281 13 A HN 0.594 nan 8.150 nan 0.000 0.402 14 S N 0.689 116.419 115.700 0.050 0.000 2.903 14 S HA 0.509 4.983 4.470 0.006 0.000 0.314 14 S C 0.624 175.245 174.600 0.034 0.000 1.177 14 S CA -0.116 58.107 58.200 0.038 0.000 0.859 14 S CB 0.912 64.135 63.200 0.039 0.000 1.265 14 S HN 0.891 nan 8.310 nan 0.000 0.584 15 K N -0.221 120.196 120.400 0.029 0.000 2.365 15 K HA 0.104 4.427 4.320 0.006 0.000 0.199 15 K C -0.258 176.360 176.600 0.031 0.000 1.045 15 K CA 1.232 57.534 56.287 0.025 0.000 0.962 15 K CB -0.236 32.275 32.500 0.019 0.000 0.759 15 K HN 0.466 nan 8.250 nan 0.000 0.469 16 D N -0.423 120.000 120.400 0.037 0.000 2.453 16 D HA 0.114 4.757 4.640 0.006 0.000 0.256 16 D C -0.622 175.710 176.300 0.052 0.000 1.152 16 D CA -0.004 54.021 54.000 0.042 0.000 0.818 16 D CB 0.463 41.284 40.800 0.035 0.000 1.259 16 D HN 0.047 nan 8.370 nan 0.000 0.531 17 N N -0.164 118.570 118.700 0.058 0.000 2.296 17 N HA 0.443 5.186 4.740 0.006 0.000 0.294 17 N C -1.185 174.384 175.510 0.098 0.000 1.033 17 N CA -0.355 52.739 53.050 0.073 0.000 0.839 17 N CB 2.953 41.477 38.487 0.061 0.000 1.395 17 N HN -0.332 nan 8.380 nan 0.000 0.479 18 V N 1.641 121.639 119.914 0.142 0.000 2.380 18 V HA 0.233 4.356 4.120 0.006 0.000 0.272 18 V C -0.810 175.476 176.094 0.320 0.000 1.011 18 V CA -0.712 61.729 62.300 0.234 0.000 0.826 18 V CB 0.991 32.969 31.823 0.259 0.000 1.040 18 V HN 0.580 nan 8.190 nan 0.000 0.441 19 D N 4.676 125.211 120.400 0.224 0.000 2.264 19 D HA 0.654 5.298 4.640 0.006 0.000 0.250 19 D C -0.657 175.793 176.300 0.250 0.000 1.113 19 D CA 0.224 54.295 54.000 0.118 0.000 0.871 19 D CB 0.885 41.737 40.800 0.086 0.000 1.167 19 D HN 0.370 nan 8.370 nan 0.000 0.447 20 F N 1.943 121.909 119.950 0.026 0.000 2.703 20 F HA 0.417 4.947 4.527 0.005 0.000 0.308 20 F C -0.970 174.794 175.800 -0.061 0.000 1.126 20 F CA -1.324 56.670 58.000 -0.011 0.000 0.959 20 F CB 0.454 39.443 39.000 -0.019 0.000 1.297 20 F HN -0.008 nan 8.300 nan 0.000 0.441 21 I N 2.265 122.871 120.570 0.061 0.000 3.138 21 I HA 0.391 4.565 4.170 0.006 0.000 0.288 21 I C -0.439 175.709 176.117 0.052 0.000 1.148 21 I CA -0.637 60.562 61.300 -0.169 0.000 1.315 21 I CB 1.327 39.190 38.000 -0.228 0.000 1.426 21 I HN 0.804 nan 8.210 nan 0.000 0.615 22 L N 2.076 123.277 121.223 -0.038 0.000 2.595 22 L HA 0.236 4.579 4.340 0.006 0.000 0.259 22 L C -0.462 176.450 176.870 0.069 0.000 1.033 22 L CA 0.130 55.030 54.840 0.101 0.000 0.901 22 L CB 0.976 43.146 42.059 0.186 0.000 1.151 22 L HN 0.579 nan 8.230 nan 0.000 0.453 23 S N 1.755 117.461 115.700 0.011 0.000 2.632 23 S HA 0.269 4.743 4.470 0.006 0.000 0.271 23 S C 0.361 174.976 174.600 0.026 0.000 1.260 23 S CA -0.309 57.880 58.200 -0.018 0.000 1.010 23 S CB 1.244 64.415 63.200 -0.048 0.000 0.965 23 S HN 0.737 nan 8.310 nan 0.000 0.534 24 N N 0.165 118.870 118.700 0.009 0.000 2.667 24 N HA -0.167 4.576 4.740 0.006 0.000 0.263 24 N C -0.777 174.768 175.510 0.058 0.000 1.038 24 N CA 0.807 53.870 53.050 0.022 0.000 0.749 24 N CB -1.336 37.154 38.487 0.004 0.000 0.892 24 N HN 0.590 nan 8.380 nan 0.000 0.546 25 V N -1.985 118.000 119.914 0.117 0.000 3.147 25 V HA 0.655 4.779 4.120 0.006 0.000 0.306 25 V C -0.397 175.799 176.094 0.170 0.000 1.209 25 V CA -1.010 61.364 62.300 0.123 0.000 1.023 25 V CB 1.999 33.886 31.823 0.107 0.000 1.059 25 V HN 0.273 nan 8.190 nan 0.000 0.435 26 D N 1.832 122.290 120.400 0.098 0.000 2.382 26 D HA 0.168 4.811 4.640 0.006 0.000 0.245 26 D C 1.106 177.447 176.300 0.067 0.000 1.120 26 D CA -0.181 53.874 54.000 0.091 0.000 0.890 26 D CB 1.770 42.600 40.800 0.050 0.000 1.201 26 D HN 0.802 nan 8.370 nan 0.000 0.433 27 L N 2.088 123.375 121.223 0.106 0.000 2.013 27 L HA -0.260 4.084 4.340 0.006 0.000 0.212 27 L C 2.222 179.059 176.870 -0.056 0.000 1.073 27 L CA 2.443 57.294 54.840 0.018 0.000 0.753 27 L CB -0.555 41.545 42.059 0.069 0.000 0.890 27 L HN 0.527 nan 8.230 nan 0.000 0.432 28 A N -0.277 122.544 122.820 0.001 0.000 1.971 28 A HA -0.362 3.961 4.320 0.006 0.000 0.222 28 A C 2.363 179.935 177.584 -0.019 0.000 1.182 28 A CA 2.666 54.704 52.037 0.002 0.000 0.649 28 A CB -0.800 18.208 19.000 0.014 0.000 0.818 28 A HN 0.700 nan 8.150 nan 0.000 0.458 29 M N -0.758 118.820 119.600 -0.037 0.000 2.059 29 M HA -0.087 4.396 4.480 0.006 0.000 0.259 29 M C 2.394 178.654 176.300 -0.067 0.000 1.072 29 M CA 1.745 57.020 55.300 -0.041 0.000 1.117 29 M CB -0.311 32.267 32.600 -0.036 0.000 1.320 29 M HN 0.438 nan 8.290 nan 0.000 0.408 30 A N 0.266 122.978 122.820 -0.181 0.000 1.971 30 A HA -0.290 4.033 4.320 0.006 0.000 0.222 30 A C 1.775 179.391 177.584 0.053 0.000 1.182 30 A CA 2.574 54.472 52.037 -0.232 0.000 0.649 30 A CB -1.293 17.214 19.000 -0.821 0.000 0.818 30 A HN 0.716 nan 8.150 nan 0.000 0.458 31 N N -0.833 117.896 118.700 0.049 0.000 2.251 31 N HA -0.048 4.696 4.740 0.006 0.000 0.181 31 N C 1.805 177.318 175.510 0.005 0.000 1.019 31 N CA 1.440 54.508 53.050 0.028 0.000 0.862 31 N CB -0.163 38.311 38.487 -0.021 0.000 0.992 31 N HN 0.289 nan 8.380 nan 0.000 0.429 32 S N 0.108 115.808 115.700 0.001 0.000 2.419 32 S HA -0.081 4.392 4.470 0.006 0.000 0.235 32 S C 1.621 176.230 174.600 0.015 0.000 1.019 32 S CA 0.522 58.724 58.200 0.003 0.000 0.982 32 S CB -0.281 62.920 63.200 0.001 0.000 0.789 32 S HN 0.297 nan 8.310 nan 0.000 0.490 33 L N 2.529 123.767 121.223 0.025 0.000 2.007 33 L HA -0.066 4.277 4.340 0.006 0.000 0.205 33 L C 2.422 179.327 176.870 0.059 0.000 1.073 33 L CA 1.746 56.611 54.840 0.042 0.000 0.744 33 L CB -0.562 41.525 42.059 0.047 0.000 0.898 33 L HN 0.299 nan 8.230 nan 0.000 0.435 34 R N -0.857 119.691 120.500 0.080 0.000 2.096 34 R HA -0.150 4.194 4.340 0.006 0.000 0.235 34 R C 2.203 178.528 176.300 0.041 0.000 1.127 34 R CA 1.572 57.720 56.100 0.081 0.000 0.968 34 R CB -0.778 29.587 30.300 0.109 0.000 0.861 34 R HN 0.252 nan 8.270 nan 0.000 0.440 35 R N 0.866 121.376 120.500 0.018 0.000 2.189 35 R HA -0.022 4.321 4.340 0.006 0.000 0.223 35 R C 2.131 178.442 176.300 0.019 0.000 1.092 35 R CA 1.264 57.367 56.100 0.006 0.000 0.989 35 R CB -0.091 30.204 30.300 -0.009 0.000 0.876 35 R HN 0.143 nan 8.270 nan 0.000 0.457 36 V N 0.550 120.480 119.914 0.027 0.000 2.346 36 V HA -0.176 3.947 4.120 0.006 0.000 0.244 36 V C 2.270 178.389 176.094 0.042 0.000 1.037 36 V CA 1.464 63.782 62.300 0.031 0.000 1.029 36 V CB -0.415 31.426 31.823 0.029 0.000 0.663 36 V HN 0.259 nan 8.190 nan 0.000 0.454 37 M N -0.407 119.223 119.600 0.050 0.000 2.144 37 M HA -0.178 4.305 4.480 0.006 0.000 0.260 37 M C 2.220 178.555 176.300 0.058 0.000 1.067 37 M CA 1.878 57.214 55.300 0.060 0.000 1.095 37 M CB -0.452 32.192 32.600 0.075 0.000 1.365 37 M HN 0.284 nan 8.290 nan 0.000 0.406 38 I N -0.326 120.274 120.570 0.049 0.000 2.193 38 I HA -0.191 3.982 4.170 0.006 0.000 0.240 38 I C 2.438 178.588 176.117 0.055 0.000 1.084 38 I CA 1.730 63.057 61.300 0.046 0.000 1.365 38 I CB -1.015 37.002 38.000 0.029 0.000 1.064 38 I HN 0.240 nan 8.210 nan 0.000 0.410 39 A N 0.380 123.230 122.820 0.050 0.000 2.050 39 A HA 0.031 4.354 4.320 0.006 0.000 0.214 39 A C 2.047 179.668 177.584 0.063 0.000 1.577 39 A CA 0.121 52.193 52.037 0.059 0.000 0.752 39 A CB -0.559 18.468 19.000 0.044 0.000 1.220 39 A HN 0.278 nan 8.150 nan 0.000 0.543 40 E N 0.524 120.751 120.200 0.045 0.000 2.333 40 E HA -0.035 4.318 4.350 0.006 0.000 0.198 40 E C 0.069 176.694 176.600 0.042 0.000 1.007 40 E CA 0.430 56.852 56.400 0.037 0.000 0.845 40 E CB -0.470 29.245 29.700 0.025 0.000 0.766 40 E HN 0.764 nan 8.360 nan 0.000 0.507 41 I N 0.359 120.958 120.570 0.049 0.000 2.496 41 I HA 0.221 4.395 4.170 0.006 0.000 0.285 41 I C -2.429 173.717 176.117 0.048 0.000 1.080 41 I CA -2.571 58.756 61.300 0.046 0.000 1.404 41 I CB 0.155 38.182 38.000 0.046 0.000 1.403 41 I HN -0.336 nan 8.210 nan 0.000 0.539 42 P HA 0.366 nan 4.420 nan 0.000 0.278 42 P C -0.623 176.680 177.300 0.005 0.000 1.238 42 P CA -0.079 63.012 63.100 -0.014 0.000 0.794 42 P CB 1.313 32.974 31.700 -0.065 0.000 0.955 43 T N 1.142 115.714 114.554 0.029 0.000 2.669 43 T HA 0.640 4.993 4.350 0.006 0.000 0.283 43 T C -1.027 173.752 174.700 0.132 0.000 1.019 43 T CA -0.510 61.654 62.100 0.105 0.000 1.039 43 T CB 0.734 69.721 68.868 0.199 0.000 1.374 43 T HN 0.225 nan 8.240 nan 0.000 0.523 44 L N 0.366 121.705 121.223 0.193 0.000 2.370 44 L HA 0.897 5.240 4.340 0.006 0.000 0.266 44 L C -1.280 175.742 176.870 0.254 0.000 1.002 44 L CA -0.319 54.661 54.840 0.234 0.000 0.818 44 L CB 1.561 43.679 42.059 0.098 0.000 1.325 44 L HN 1.017 nan 8.230 nan 0.000 0.418 45 A N 3.566 126.558 122.820 0.287 0.000 2.601 45 A HA 0.627 4.951 4.320 0.006 0.000 0.291 45 A C -1.352 176.233 177.584 0.002 0.000 1.075 45 A CA -0.725 51.337 52.037 0.041 0.000 0.671 45 A CB 0.810 19.698 19.000 -0.186 0.000 1.277 45 A HN 0.477 nan 8.150 nan 0.000 0.417 46 I N 0.873 121.387 120.570 -0.093 0.000 2.710 46 I HA 0.180 4.354 4.170 0.006 0.000 0.286 46 I C 0.316 176.350 176.117 -0.139 0.000 1.181 46 I CA 1.039 62.282 61.300 -0.095 0.000 1.430 46 I CB 0.362 38.290 38.000 -0.120 0.000 1.367 46 I HN 0.833 nan 8.210 nan 0.000 0.577 47 D N 2.339 122.699 120.400 -0.066 0.000 2.783 47 D HA 0.119 4.762 4.640 0.006 0.000 0.306 47 D C -0.566 175.714 176.300 -0.033 0.000 1.633 47 D CA 0.089 54.058 54.000 -0.051 0.000 0.796 47 D CB 0.462 41.339 40.800 0.127 0.000 1.230 47 D HN 0.476 nan 8.370 nan 0.000 0.441 48 S N 0.392 116.055 115.700 -0.063 0.000 2.333 48 S HA 0.342 4.816 4.470 0.006 0.000 0.250 48 S C -1.455 173.097 174.600 -0.081 0.000 0.959 48 S CA -0.561 57.597 58.200 -0.070 0.000 1.037 48 S CB 0.075 63.223 63.200 -0.087 0.000 1.215 48 S HN -0.031 nan 8.310 nan 0.000 0.410 49 V N 3.930 123.804 119.914 -0.067 0.000 2.630 49 V HA 0.676 4.799 4.120 0.006 0.000 0.305 49 V C -0.144 175.924 176.094 -0.043 0.000 1.046 49 V CA -0.672 61.594 62.300 -0.057 0.000 0.934 49 V CB 1.843 33.636 31.823 -0.051 0.000 1.003 49 V HN 0.834 nan 8.190 nan 0.000 0.451 50 E N 2.039 122.216 120.200 -0.037 0.000 2.460 50 E HA 0.399 4.752 4.350 0.006 0.000 0.249 50 E C -1.286 175.304 176.600 -0.016 0.000 0.962 50 E CA -0.447 55.937 56.400 -0.027 0.000 0.787 50 E CB 2.056 31.737 29.700 -0.032 0.000 1.341 50 E HN 0.520 nan 8.360 nan 0.000 0.407 51 V N 2.750 122.659 119.914 -0.009 0.000 2.508 51 V HA 0.035 4.158 4.120 0.006 0.000 0.281 51 V C 1.241 177.333 176.094 -0.003 0.000 1.041 51 V CA 0.261 62.560 62.300 -0.003 0.000 1.016 51 V CB 1.267 33.093 31.823 0.005 0.000 0.984 51 V HN 0.785 nan 8.190 nan 0.000 0.478 52 E N 2.583 122.781 120.200 -0.004 0.000 2.206 52 E HA 0.102 4.455 4.350 0.006 0.000 0.195 52 E C -0.094 176.502 176.600 -0.008 0.000 0.935 52 E CA 0.708 57.104 56.400 -0.007 0.000 0.875 52 E CB 0.763 30.456 29.700 -0.011 0.000 0.841 52 E HN 0.823 nan 8.360 nan 0.000 0.477 53 T N 0.465 115.016 114.554 -0.005 0.000 3.193 53 T HA 0.293 4.647 4.350 0.006 0.000 0.332 53 T C -1.342 173.366 174.700 0.013 0.000 1.208 53 T CA -0.904 61.195 62.100 -0.001 0.000 1.080 53 T CB 1.389 70.247 68.868 -0.016 0.000 1.180 53 T HN 0.058 nan 8.240 nan 0.000 0.469 54 N N 1.136 119.848 118.700 0.020 0.000 2.581 54 N HA 0.348 5.091 4.740 0.006 0.000 0.279 54 N C -0.468 175.062 175.510 0.033 0.000 1.124 54 N CA -0.627 52.442 53.050 0.032 0.000 0.833 54 N CB 1.227 39.733 38.487 0.031 0.000 1.338 54 N HN 0.506 nan 8.380 nan 0.000 0.533 55 T N 0.670 115.252 114.554 0.046 0.000 3.275 55 T HA 0.218 4.571 4.350 0.006 0.000 0.265 55 T C 0.236 174.958 174.700 0.036 0.000 0.978 55 T CA -0.323 61.802 62.100 0.042 0.000 0.923 55 T CB -0.366 68.536 68.868 0.057 0.000 1.126 55 T HN 0.443 nan 8.240 nan 0.000 0.538 56 T N 1.113 115.685 114.554 0.030 0.000 2.788 56 T HA 0.245 4.599 4.350 0.006 0.000 0.280 56 T C 1.782 176.482 174.700 0.000 0.000 0.984 56 T CA -0.725 61.386 62.100 0.018 0.000 0.972 56 T CB 1.210 70.094 68.868 0.026 0.000 1.039 56 T HN 0.063 nan 8.240 nan 0.000 0.530 57 V N -0.317 119.587 119.914 -0.016 0.000 3.461 57 V HA 0.136 4.259 4.120 0.006 0.000 0.267 57 V C 0.751 176.802 176.094 -0.071 0.000 1.186 57 V CA 0.714 62.990 62.300 -0.041 0.000 1.154 57 V CB -1.251 30.542 31.823 -0.050 0.000 0.802 57 V HN 0.553 nan 8.190 nan 0.000 0.474 58 L N 1.672 122.867 121.223 -0.047 0.000 2.281 58 L HA 0.644 4.987 4.340 0.006 0.000 0.285 58 L C 0.819 177.691 176.870 0.004 0.000 1.074 58 L CA -0.296 54.507 54.840 -0.062 0.000 0.817 58 L CB 0.796 42.894 42.059 0.066 0.000 1.168 58 L HN 0.198 nan 8.230 nan 0.000 0.434 59 A N 2.804 125.608 122.820 -0.026 0.000 2.409 59 A HA 0.044 4.367 4.320 0.006 0.000 0.246 59 A C 0.963 178.606 177.584 0.098 0.000 1.099 59 A CA -0.156 51.896 52.037 0.026 0.000 0.789 59 A CB 0.205 19.207 19.000 0.004 0.000 1.053 59 A HN 0.854 nan 8.150 nan 0.000 0.503 60 D N 0.215 120.658 120.400 0.072 0.000 2.097 60 D HA -0.149 4.494 4.640 0.006 0.000 0.197 60 D C 1.633 177.987 176.300 0.089 0.000 0.984 60 D CA 1.657 55.699 54.000 0.070 0.000 0.826 60 D CB -0.129 40.695 40.800 0.040 0.000 0.973 60 D HN 0.827 nan 8.370 nan 0.000 0.460 61 E N 0.559 120.816 120.200 0.094 0.000 2.482 61 E HA -0.125 4.229 4.350 0.006 0.000 0.196 61 E C 1.783 178.468 176.600 0.141 0.000 1.047 61 E CA 0.082 56.535 56.400 0.088 0.000 0.869 61 E CB -0.464 29.272 29.700 0.061 0.000 0.836 61 E HN 0.256 nan 8.360 nan 0.000 0.520 62 F N 2.042 122.009 119.950 0.029 0.000 2.053 62 F HA 0.023 4.553 4.527 0.005 0.000 0.292 62 F C 2.201 178.052 175.800 0.084 0.000 1.125 62 F CA 1.281 59.312 58.000 0.052 0.000 1.193 62 F CB -0.261 38.753 39.000 0.023 0.000 0.996 62 F HN -0.138 nan 8.300 nan 0.000 0.470 63 I N 0.750 121.437 120.570 0.195 0.000 2.151 63 I HA -0.371 3.803 4.170 0.006 0.000 0.243 63 I C 2.700 178.794 176.117 -0.037 0.000 1.080 63 I CA 1.382 62.715 61.300 0.056 0.000 1.339 63 I CB -1.365 36.686 38.000 0.086 0.000 1.039 63 I HN 0.268 nan 8.210 nan 0.000 0.409 64 A N 0.897 123.717 122.820 -0.001 0.000 1.869 64 A HA -0.373 3.950 4.320 0.006 0.000 0.218 64 A C 2.268 179.801 177.584 -0.085 0.000 1.203 64 A CA 2.645 54.661 52.037 -0.035 0.000 0.638 64 A CB -1.369 17.626 19.000 -0.007 0.000 0.831 64 A HN 0.677 nan 8.150 nan 0.000 0.450 65 H N -0.065 118.912 119.070 -0.155 0.000 2.321 65 H HA -0.176 4.383 4.556 0.005 0.000 0.295 65 H C 2.141 177.337 175.328 -0.220 0.000 1.102 65 H CA 2.371 58.301 56.048 -0.196 0.000 1.266 65 H CB -0.212 29.419 29.762 -0.217 0.000 1.363 65 H HN 0.507 nan 8.280 nan 0.000 0.492 66 R N 0.131 120.330 120.500 -0.501 0.000 2.091 66 R HA -0.110 4.234 4.340 0.006 0.000 0.238 66 R C 2.679 178.765 176.300 -0.357 0.000 1.136 66 R CA 1.655 57.456 56.100 -0.500 0.000 0.959 66 R CB -0.465 29.654 30.300 -0.301 0.000 0.856 66 R HN 0.369 nan 8.270 nan 0.000 0.437 67 L N 0.102 121.176 121.223 -0.249 0.000 2.042 67 L HA -0.152 4.191 4.340 0.006 0.000 0.210 67 L C 2.675 179.419 176.870 -0.210 0.000 1.076 67 L CA 1.561 56.293 54.840 -0.179 0.000 0.749 67 L CB -1.241 40.742 42.059 -0.128 0.000 0.893 67 L HN 0.387 nan 8.230 nan 0.000 0.432 68 G N 0.550 109.182 108.800 -0.279 0.000 2.513 68 G HA2 -0.303 3.661 3.960 0.006 0.000 0.219 68 G HA3 -0.303 3.661 3.960 0.006 0.000 0.219 68 G C 1.546 176.277 174.900 -0.282 0.000 1.160 68 G CA 1.008 45.916 45.100 -0.320 0.000 0.767 68 G HN 0.180 nan 8.290 nan 0.000 0.571 69 L N 0.180 121.232 121.223 -0.286 0.000 2.083 69 L HA 0.138 4.482 4.340 0.006 0.000 0.209 69 L C 1.516 178.307 176.870 -0.131 0.000 1.083 69 L CA 0.217 54.936 54.840 -0.201 0.000 0.752 69 L CB -0.481 41.445 42.059 -0.222 0.000 0.899 69 L HN 0.246 nan 8.230 nan 0.000 0.433 70 I N 2.416 122.911 120.570 -0.125 0.000 2.828 70 I HA -0.016 4.157 4.170 0.006 0.000 0.292 70 I C -1.748 174.344 176.117 -0.041 0.000 1.206 70 I CA -1.428 59.830 61.300 -0.070 0.000 1.420 70 I CB 0.065 38.029 38.000 -0.059 0.000 1.368 70 I HN 0.000 nan 8.210 nan 0.000 0.556 71 P HA 0.008 nan 4.420 nan 0.000 0.260 71 P C -1.150 176.162 177.300 0.021 0.000 1.185 71 P CA 0.383 63.489 63.100 0.009 0.000 0.763 71 P CB 0.198 31.909 31.700 0.018 0.000 0.776 72 L N 3.126 124.368 121.223 0.030 0.000 2.349 72 L HA 0.285 4.629 4.340 0.006 0.000 0.278 72 L C 0.579 177.483 176.870 0.056 0.000 0.996 72 L CA -1.006 53.857 54.840 0.039 0.000 0.825 72 L CB 1.829 43.904 42.059 0.028 0.000 1.243 72 L HN 0.235 nan 8.230 nan 0.000 0.412 73 Q N 1.426 121.271 119.800 0.075 0.000 2.308 73 Q HA 0.007 4.350 4.340 0.006 0.000 0.313 73 Q C 0.097 176.137 176.000 0.067 0.000 1.075 73 Q CA 0.829 56.683 55.803 0.084 0.000 0.995 73 Q CB 0.649 29.470 28.738 0.139 0.000 1.107 73 Q HN 0.634 nan 8.270 nan 0.000 0.380 74 S N 4.251 119.984 115.700 0.055 0.000 2.819 74 S HA 0.101 4.574 4.470 0.006 0.000 0.249 74 S C 0.933 175.550 174.600 0.027 0.000 1.030 74 S CA -0.328 57.896 58.200 0.040 0.000 1.052 74 S CB -0.020 63.207 63.200 0.045 0.000 1.017 74 S HN 0.824 nan 8.310 nan 0.000 0.576 75 M N 1.788 121.408 119.600 0.033 0.000 2.082 75 M HA -0.136 4.348 4.480 0.006 0.000 0.258 75 M C 0.388 176.696 176.300 0.013 0.000 1.069 75 M CA 1.715 57.028 55.300 0.023 0.000 1.102 75 M CB -0.080 32.534 32.600 0.024 0.000 1.336 75 M HN 0.067 nan 8.290 nan 0.000 0.404 76 D N 0.573 120.983 120.400 0.016 0.000 2.352 76 D HA 0.023 4.667 4.640 0.006 0.000 0.236 76 D C 1.430 177.723 176.300 -0.011 0.000 1.148 76 D CA 0.102 54.105 54.000 0.005 0.000 0.844 76 D CB -0.031 40.777 40.800 0.013 0.000 0.933 76 D HN 0.351 nan 8.370 nan 0.000 0.507 77 I N 1.012 121.571 120.570 -0.018 0.000 2.756 77 I HA -0.164 4.009 4.170 0.006 0.000 0.262 77 I C 1.875 177.947 176.117 -0.075 0.000 1.225 77 I CA 1.023 62.294 61.300 -0.049 0.000 1.472 77 I CB -0.157 37.814 38.000 -0.049 0.000 1.094 77 I HN 0.082 nan 8.210 nan 0.000 0.454 78 E N 0.328 120.498 120.200 -0.050 0.000 2.110 78 E HA -0.231 4.123 4.350 0.006 0.000 0.193 78 E C 1.507 178.077 176.600 -0.051 0.000 0.988 78 E CA 0.999 57.369 56.400 -0.050 0.000 0.804 78 E CB -0.013 29.672 29.700 -0.025 0.000 0.745 78 E HN 0.677 nan 8.360 nan 0.000 0.458 79 Q N 0.525 120.302 119.800 -0.039 0.000 2.228 79 Q HA 0.132 4.476 4.340 0.006 0.000 0.211 79 Q C 0.031 176.007 176.000 -0.039 0.000 0.890 79 Q CA -0.046 55.740 55.803 -0.029 0.000 0.953 79 Q CB 0.066 28.796 28.738 -0.014 0.000 1.053 79 Q HN 0.032 nan 8.270 nan 0.000 0.471 80 L N 0.903 122.082 121.223 -0.073 0.000 2.329 80 L HA 0.442 4.785 4.340 0.006 0.000 0.279 80 L C -0.791 175.991 176.870 -0.147 0.000 1.014 80 L CA -0.548 54.239 54.840 -0.089 0.000 0.814 80 L CB 2.152 44.155 42.059 -0.094 0.000 1.257 80 L HN 0.076 nan 8.230 nan 0.000 0.424 81 E N 2.248 122.390 120.200 -0.097 0.000 2.277 81 E HA 0.264 4.617 4.350 0.006 0.000 0.274 81 E C -1.247 175.291 176.600 -0.102 0.000 1.022 81 E CA -0.615 55.741 56.400 -0.074 0.000 0.853 81 E CB 0.822 30.535 29.700 0.021 0.000 1.086 81 E HN 0.506 nan 8.360 nan 0.000 0.397 82 Y N 1.404 121.673 120.300 -0.052 0.000 2.480 82 Y HA -0.080 4.473 4.550 0.005 0.000 0.338 82 Y C 1.786 177.652 175.900 -0.057 0.000 1.220 82 Y CA 0.317 58.371 58.100 -0.076 0.000 1.430 82 Y CB 0.815 39.212 38.460 -0.104 0.000 1.311 82 Y HN 0.582 nan 8.280 nan 0.000 0.575 83 S N 1.577 117.348 115.700 0.118 0.000 2.374 83 S HA -0.252 4.222 4.470 0.006 0.000 0.227 83 S C 2.114 176.731 174.600 0.028 0.000 1.037 83 S CA 1.878 60.119 58.200 0.069 0.000 1.024 83 S CB -0.218 63.027 63.200 0.074 0.000 0.861 83 S HN 0.737 nan 8.310 nan 0.000 0.456 84 R N 0.766 121.279 120.500 0.021 0.000 2.092 84 R HA -0.003 4.340 4.340 0.006 0.000 0.231 84 R C 0.850 177.091 176.300 -0.099 0.000 1.119 84 R CA 1.670 57.737 56.100 -0.054 0.000 0.970 84 R CB -0.444 29.798 30.300 -0.098 0.000 0.864 84 R HN 0.219 nan 8.270 nan 0.000 0.440 85 D N 0.296 120.672 120.400 -0.041 0.000 2.350 85 D HA 0.057 4.701 4.640 0.006 0.000 0.213 85 D C 0.659 176.886 176.300 -0.121 0.000 1.031 85 D CA 0.011 53.968 54.000 -0.072 0.000 0.861 85 D CB 0.075 40.905 40.800 0.051 0.000 0.926 85 D HN 0.186 nan 8.370 nan 0.000 0.520 86 C N -0.832 118.417 119.300 -0.086 0.000 2.705 86 C HA 0.252 4.716 4.460 0.006 0.000 0.311 86 C C 0.872 175.741 174.990 -0.202 0.000 1.576 86 C CA -0.272 58.726 59.018 -0.033 0.000 2.161 86 C CB -0.347 27.409 27.740 0.027 0.000 2.032 86 C HN 0.217 nan 8.230 nan 0.000 0.616 87 F N 0.862 120.818 119.950 0.010 0.000 2.791 87 F HA 0.282 4.812 4.527 0.005 0.000 0.316 87 F C 0.979 176.778 175.800 -0.003 0.000 1.134 87 F CA -0.475 57.528 58.000 0.004 0.000 1.222 87 F CB 0.056 39.057 39.000 0.001 0.000 1.034 87 F HN 0.846 nan 8.300 nan 0.000 0.516 88 C N -1.559 117.803 119.300 0.104 0.000 2.547 88 C HA 0.633 5.097 4.460 0.006 0.000 0.411 88 C C 0.098 175.102 174.990 0.023 0.000 1.424 88 C CA -0.632 58.419 59.018 0.055 0.000 1.848 88 C CB 1.318 29.067 27.740 0.015 0.000 2.062 88 C HN 0.374 nan 8.230 nan 0.000 0.504 89 E N 0.649 120.850 120.200 0.001 0.000 2.134 89 E HA 0.200 4.554 4.350 0.006 0.000 0.278 89 E C 0.178 176.789 176.600 0.019 0.000 0.959 89 E CA 0.044 56.450 56.400 0.008 0.000 0.783 89 E CB 0.631 30.333 29.700 0.004 0.000 1.095 89 E HN 0.836 nan 8.360 nan 0.000 0.399 90 D N 1.633 122.074 120.400 0.068 0.000 4.495 90 D HA -0.274 4.369 4.640 0.006 0.000 0.232 90 D C -0.254 176.170 176.300 0.207 0.000 0.952 90 D CA 2.425 56.518 54.000 0.155 0.000 2.071 90 D CB -0.643 40.318 40.800 0.268 0.000 1.145 90 D HN 0.825 nan 8.370 nan 0.000 0.411 91 H N -0.723 118.358 119.070 0.018 0.000 3.042 91 H HA 0.560 5.118 4.556 0.003 0.000 0.346 91 H C 0.192 175.532 175.328 0.020 0.000 1.294 91 H CA -0.116 55.944 56.048 0.020 0.000 1.141 91 H CB 1.294 31.068 29.762 0.019 0.000 1.872 91 H HN 0.564 nan 8.280 nan 0.000 0.541 92 C N 0.175 119.448 119.300 -0.046 0.000 3.436 92 C HA 0.519 4.983 4.460 0.006 0.000 0.347 92 C C -0.104 174.889 174.990 0.004 0.000 4.346 92 C CA -0.207 58.759 59.018 -0.087 0.000 1.422 92 C CB 1.062 28.769 27.740 -0.054 0.000 4.900 92 C HN 0.817 nan 8.230 nan 0.000 0.490 93 D N -0.466 119.933 120.400 -0.001 0.000 2.433 93 D HA 0.168 4.811 4.640 0.006 0.000 0.211 93 D C 0.658 176.964 176.300 0.010 0.000 1.114 93 D CA 0.261 54.268 54.000 0.011 0.000 0.837 93 D CB 0.163 40.965 40.800 0.004 0.000 0.984 93 D HN 0.556 nan 8.370 nan 0.000 0.505 94 K N 0.439 120.846 120.400 0.013 0.000 2.414 94 K HA 0.113 4.437 4.320 0.006 0.000 0.204 94 K C 0.903 177.510 176.600 0.012 0.000 1.026 94 K CA 0.137 56.433 56.287 0.014 0.000 1.108 94 K CB 0.413 32.927 32.500 0.023 0.000 0.855 94 K HN 0.216 nan 8.250 nan 0.000 0.517 95 C N -2.899 116.411 119.300 0.015 0.000 4.263 95 C HA 0.277 4.740 4.460 0.006 0.000 0.563 95 C C 0.362 175.364 174.990 0.020 0.000 1.346 95 C CA -0.159 58.867 59.018 0.012 0.000 2.528 95 C CB 0.046 27.807 27.740 0.034 0.000 3.692 95 C HN 0.149 nan 8.230 nan 0.000 0.515 96 S N 0.842 116.572 115.700 0.049 0.000 2.526 96 S HA 0.800 5.274 4.470 0.006 0.000 0.293 96 S C -1.173 173.461 174.600 0.057 0.000 1.092 96 S CA -0.324 57.918 58.200 0.070 0.000 0.980 96 S CB 1.892 65.174 63.200 0.137 0.000 1.048 96 S HN 0.568 nan 8.310 nan 0.000 0.483 97 V N 3.170 123.105 119.914 0.035 0.000 2.357 97 V HA 0.429 4.552 4.120 0.006 0.000 0.284 97 V C -0.142 175.958 176.094 0.009 0.000 1.018 97 V CA -0.677 61.630 62.300 0.012 0.000 0.841 97 V CB 1.249 33.062 31.823 -0.017 0.000 0.991 97 V HN 0.848 nan 8.190 nan 0.000 0.437 98 V N 6.810 126.734 119.914 0.017 0.000 2.644 98 V HA 0.510 4.634 4.120 0.006 0.000 0.295 98 V C 0.173 176.258 176.094 -0.014 0.000 1.053 98 V CA -0.197 62.105 62.300 0.004 0.000 0.987 98 V CB 1.582 33.425 31.823 0.032 0.000 1.006 98 V HN 0.661 nan 8.190 nan 0.000 0.472 99 L N 2.759 123.969 121.223 -0.022 0.000 2.235 99 L HA 0.828 5.171 4.340 0.006 0.000 0.260 99 L C -0.347 176.515 176.870 -0.014 0.000 1.025 99 L CA -0.679 54.148 54.840 -0.022 0.000 0.836 99 L CB 2.274 44.317 42.059 -0.027 0.000 1.395 99 L HN 0.479 nan 8.230 nan 0.000 0.443 100 T N 1.599 116.149 114.554 -0.007 0.000 3.172 100 T HA 0.486 4.839 4.350 0.006 0.000 0.320 100 T C -1.599 173.105 174.700 0.006 0.000 1.085 100 T CA -0.313 61.786 62.100 -0.001 0.000 1.052 100 T CB 2.033 70.903 68.868 0.003 0.000 1.107 100 T HN 0.314 nan 8.240 nan 0.000 0.458 101 L N 3.848 125.075 121.223 0.007 0.000 2.325 101 L HA 0.671 5.015 4.340 0.006 0.000 0.281 101 L C -0.887 175.996 176.870 0.022 0.000 1.004 101 L CA 0.023 54.873 54.840 0.016 0.000 0.823 101 L CB 1.473 43.538 42.059 0.010 0.000 1.236 101 L HN 0.644 nan 8.230 nan 0.000 0.415 102 Q N 3.981 123.801 119.800 0.034 0.000 2.305 102 Q HA 0.900 5.243 4.340 0.006 0.000 0.271 102 Q C -1.491 174.549 176.000 0.067 0.000 1.046 102 Q CA -0.801 55.029 55.803 0.044 0.000 0.798 102 Q CB 2.466 31.226 28.738 0.036 0.000 1.286 102 Q HN 0.851 nan 8.270 nan 0.000 0.435 103 A N 2.358 125.232 122.820 0.091 0.000 2.605 103 A HA 0.829 5.152 4.320 0.006 0.000 0.294 103 A C -2.180 175.530 177.584 0.211 0.000 1.062 103 A CA -0.533 51.577 52.037 0.122 0.000 0.682 103 A CB 1.343 20.392 19.000 0.082 0.000 1.278 103 A HN 0.686 nan 8.150 nan 0.000 0.410 104 F N 1.191 121.148 119.950 0.012 0.000 2.630 104 F HA 0.566 5.096 4.527 0.006 0.000 0.325 104 F C 0.610 176.416 175.800 0.010 0.000 1.184 104 F CA -0.201 57.805 58.000 0.009 0.000 1.011 104 F CB 1.477 40.483 39.000 0.009 0.000 1.268 104 F HN 0.998 nan 8.300 nan 0.000 0.480 105 G N 4.212 112.737 108.800 -0.459 0.000 2.195 105 G HA2 0.136 4.099 3.960 0.006 0.000 0.264 105 G HA3 0.136 4.099 3.960 0.006 0.000 0.264 105 G C 0.034 174.505 174.900 -0.714 0.000 1.148 105 G CA 0.232 45.054 45.100 -0.464 0.000 1.023 105 G HN 0.912 nan 8.290 nan 0.000 0.429 106 E N 1.109 121.079 120.200 -0.383 0.000 2.357 106 E HA 0.079 4.433 4.350 0.006 0.000 0.202 106 E C 1.657 178.163 176.600 -0.157 0.000 0.855 106 E CA 0.245 56.477 56.400 -0.279 0.000 1.048 106 E CB 0.415 30.031 29.700 -0.140 0.000 1.037 106 E HN 0.546 nan 8.360 nan 0.000 0.499 107 S N 1.167 116.800 115.700 -0.113 0.000 2.564 107 S HA 0.126 4.599 4.470 0.006 0.000 0.278 107 S C 0.706 175.262 174.600 -0.073 0.000 1.333 107 S CA -0.476 57.682 58.200 -0.070 0.000 1.048 107 S CB 1.125 64.299 63.200 -0.043 0.000 0.900 107 S HN 0.080 nan 8.310 nan 0.000 0.505 108 E N 1.192 121.361 120.200 -0.052 0.000 2.482 108 E HA -0.015 4.338 4.350 0.006 0.000 0.196 108 E C 0.245 176.824 176.600 -0.035 0.000 1.047 108 E CA 0.449 56.822 56.400 -0.045 0.000 0.869 108 E CB -0.051 29.630 29.700 -0.032 0.000 0.836 108 E HN 0.782 nan 8.360 nan 0.000 0.520 109 S N 0.297 115.979 115.700 -0.030 0.000 2.150 109 S HA 0.239 4.712 4.470 0.006 0.000 0.171 109 S C -0.300 174.289 174.600 -0.018 0.000 1.620 109 S CA -0.695 57.493 58.200 -0.020 0.000 1.190 109 S CB 0.514 63.707 63.200 -0.011 0.000 1.102 109 S HN -0.054 nan 8.310 nan 0.000 0.464 110 T N 1.729 116.268 114.554 -0.025 0.000 2.481 110 T HA -0.157 4.197 4.350 0.006 0.000 0.509 110 T C 0.087 174.777 174.700 -0.016 0.000 0.816 110 T CA 0.905 62.992 62.100 -0.022 0.000 2.695 110 T CB -1.729 67.132 68.868 -0.012 0.000 1.693 110 T HN 0.766 nan 8.240 nan 0.000 0.491 111 T N 4.847 119.384 114.554 -0.029 0.000 2.761 111 T HA 0.319 4.672 4.350 0.006 0.000 0.296 111 T C 0.909 175.596 174.700 -0.021 0.000 0.934 111 T CA -0.624 61.466 62.100 -0.016 0.000 1.091 111 T CB 0.547 69.394 68.868 -0.035 0.000 0.896 111 T HN 0.521 nan 8.240 nan 0.000 0.515 112 N N 1.174 119.872 118.700 -0.002 0.000 2.408 112 N HA 0.552 5.296 4.740 0.006 0.000 0.260 112 N C -0.832 174.615 175.510 -0.104 0.000 1.242 112 N CA -0.605 52.382 53.050 -0.104 0.000 0.959 112 N CB 0.771 39.176 38.487 -0.135 0.000 1.201 112 N HN 0.301 nan 8.380 nan 0.000 0.511 113 V N 0.872 120.626 119.914 -0.267 0.000 2.709 113 V HA 0.441 4.564 4.120 0.006 0.000 0.308 113 V C -1.160 174.734 176.094 -0.333 0.000 1.062 113 V CA -0.703 61.510 62.300 -0.145 0.000 0.901 113 V CB 0.777 32.558 31.823 -0.070 0.000 1.003 113 V HN 0.568 nan 8.190 nan 0.000 0.425 114 Y N 1.059 121.368 120.300 0.015 0.000 2.753 114 Y HA 0.416 4.970 4.550 0.006 0.000 0.324 114 Y C 1.607 177.512 175.900 0.009 0.000 1.147 114 Y CA -0.220 57.887 58.100 0.011 0.000 1.173 114 Y CB 1.750 40.217 38.460 0.011 0.000 1.361 114 Y HN 0.589 nan 8.280 nan 0.000 0.545 115 S N -0.777 115.039 115.700 0.193 0.000 2.528 115 S HA -0.035 4.438 4.470 0.006 0.000 0.219 115 S C 1.656 176.312 174.600 0.093 0.000 0.985 115 S CA 0.535 58.795 58.200 0.100 0.000 0.914 115 S CB -0.142 63.099 63.200 0.068 0.000 0.776 115 S HN 0.696 nan 8.310 nan 0.000 0.526 116 K N 1.760 122.227 120.400 0.112 0.000 2.063 116 K HA -0.182 4.141 4.320 0.006 0.000 0.208 116 K C 0.673 177.318 176.600 0.075 0.000 1.048 116 K CA 1.912 58.243 56.287 0.073 0.000 0.928 116 K CB -0.476 32.048 32.500 0.040 0.000 0.713 116 K HN 0.230 nan 8.250 nan 0.000 0.442 117 D N 1.007 121.467 120.400 0.100 0.000 2.411 117 D HA -0.083 4.561 4.640 0.006 0.000 0.226 117 D C 0.267 176.601 176.300 0.056 0.000 0.988 117 D CA 0.621 54.670 54.000 0.082 0.000 0.938 117 D CB -0.155 40.704 40.800 0.099 0.000 0.883 117 D HN 0.233 nan 8.370 nan 0.000 0.525 118 L N 0.906 122.159 121.223 0.050 0.000 2.360 118 L HA 0.134 4.477 4.340 0.006 0.000 0.276 118 L C -0.213 176.673 176.870 0.028 0.000 1.121 118 L CA -0.362 54.496 54.840 0.031 0.000 0.845 118 L CB 1.282 43.354 42.059 0.021 0.000 1.143 118 L HN -0.276 nan 8.230 nan 0.000 0.452 119 V N 4.913 124.837 119.914 0.018 0.000 2.384 119 V HA 0.337 4.461 4.120 0.006 0.000 0.287 119 V C 0.452 176.544 176.094 -0.002 0.000 1.020 119 V CA -0.882 61.427 62.300 0.015 0.000 0.850 119 V CB 1.354 33.188 31.823 0.019 0.000 0.987 119 V HN 0.419 nan 8.190 nan 0.000 0.436 120 I N 4.200 124.760 120.570 -0.016 0.000 2.813 120 I HA 0.115 4.288 4.170 0.006 0.000 0.287 120 I C 0.992 177.101 176.117 -0.013 0.000 1.196 120 I CA 0.562 61.839 61.300 -0.038 0.000 1.421 120 I CB 0.608 38.562 38.000 -0.077 0.000 1.365 120 I HN 0.395 nan 8.210 nan 0.000 0.591 121 V N 2.642 122.549 119.914 -0.010 0.000 3.229 121 V HA -0.012 4.111 4.120 0.006 0.000 0.239 121 V C 0.915 177.014 176.094 0.008 0.000 1.390 121 V CA 0.658 62.960 62.300 0.004 0.000 1.231 121 V CB 0.903 32.731 31.823 0.009 0.000 1.025 121 V HN 0.916 nan 8.190 nan 0.000 0.461 122 S N 1.529 117.234 115.700 0.008 0.000 2.601 122 S HA 0.265 4.739 4.470 0.006 0.000 0.271 122 S C -0.022 174.580 174.600 0.005 0.000 1.305 122 S CA -0.205 58.004 58.200 0.014 0.000 1.022 122 S CB 0.767 63.984 63.200 0.027 0.000 0.940 122 S HN 0.446 nan 8.310 nan 0.000 0.525 123 N N 1.463 120.168 118.700 0.007 0.000 2.365 123 N HA -0.018 4.726 4.740 0.006 0.000 0.265 123 N C 0.450 175.962 175.510 0.003 0.000 1.288 123 N CA 0.106 53.160 53.050 0.006 0.000 0.869 123 N CB -0.207 38.284 38.487 0.006 0.000 1.071 123 N HN 0.710 nan 8.380 nan 0.000 0.480 124 L N 4.024 125.249 121.223 0.004 0.000 2.478 124 L HA 0.016 4.359 4.340 0.006 0.000 0.223 124 L C 1.504 178.379 176.870 0.009 0.000 1.140 124 L CA 0.280 55.121 54.840 0.002 0.000 0.842 124 L CB -0.254 41.812 42.059 0.012 0.000 0.953 124 L HN 0.701 nan 8.230 nan 0.000 0.452 125 M N -1.434 118.172 119.600 0.010 0.000 2.872 125 M HA -0.262 4.221 4.480 0.006 0.000 0.170 125 M C 1.141 177.449 176.300 0.013 0.000 0.663 125 M CA 1.337 56.642 55.300 0.010 0.000 0.650 125 M CB -2.066 30.538 32.600 0.007 0.000 2.358 125 M HN 0.452 nan 8.290 nan 0.000 0.271 126 G N 1.972 110.784 108.800 0.020 0.000 2.327 126 G HA2 -0.111 3.852 3.960 0.006 0.000 0.159 126 G HA3 -0.111 3.852 3.960 0.006 0.000 0.159 126 G C -0.230 174.687 174.900 0.028 0.000 1.056 126 G CA 0.174 45.290 45.100 0.026 0.000 0.751 126 G HN 0.810 nan 8.290 nan 0.000 0.488 127 R N -1.379 119.142 120.500 0.036 0.000 2.837 127 R HA 0.696 5.039 4.340 0.006 0.000 0.271 127 R C -0.780 175.559 176.300 0.064 0.000 0.993 127 R CA -1.265 54.857 56.100 0.036 0.000 0.931 127 R CB 0.891 31.204 30.300 0.021 0.000 1.206 127 R HN 0.036 nan 8.270 nan 0.000 0.474 128 N N 1.732 120.470 118.700 0.064 0.000 2.448 128 N HA 0.308 5.051 4.740 0.006 0.000 0.250 128 N C -1.109 174.464 175.510 0.106 0.000 1.136 128 N CA -0.312 52.800 53.050 0.104 0.000 0.953 128 N CB 0.094 38.618 38.487 0.061 0.000 1.251 128 N HN 0.669 nan 8.380 nan 0.000 0.502 129 I N 1.021 121.672 120.570 0.135 0.000 2.753 129 I HA 0.396 4.570 4.170 0.006 0.000 0.291 129 I C 0.025 176.121 176.117 -0.034 0.000 1.425 129 I CA -0.242 61.090 61.300 0.054 0.000 1.039 129 I CB 1.221 39.229 38.000 0.014 0.000 1.349 129 I HN 0.556 nan 8.210 nan 0.000 0.430 130 G N 6.000 114.782 108.800 -0.030 0.000 2.324 130 G HA2 -0.194 3.769 3.960 0.006 0.000 0.292 130 G HA3 -0.194 3.769 3.960 0.006 0.000 0.292 130 G C -0.603 174.156 174.900 -0.235 0.000 1.079 130 G CA -0.051 44.989 45.100 -0.100 0.000 1.026 130 G HN 0.814 nan 8.290 nan 0.000 0.506 131 H N 0.349 119.428 119.070 0.014 0.000 2.685 131 H HA 0.268 4.828 4.556 0.006 0.000 0.307 131 H C -2.263 173.073 175.328 0.013 0.000 1.017 131 H CA -1.750 54.306 56.048 0.013 0.000 1.237 131 H CB 1.801 31.570 29.762 0.011 0.000 1.409 131 H HN 0.129 nan 8.280 nan 0.000 0.488 132 P HA -0.115 nan 4.420 nan 0.000 0.255 132 P C 0.170 177.517 177.300 0.079 0.000 1.151 132 P CA 0.822 63.964 63.100 0.070 0.000 0.767 132 P CB 0.117 31.853 31.700 0.061 0.000 0.736 133 I N 5.098 125.704 120.570 0.060 0.000 2.352 133 I HA 0.215 4.388 4.170 0.006 0.000 0.290 133 I C 0.714 176.853 176.117 0.037 0.000 1.036 133 I CA -0.411 60.918 61.300 0.049 0.000 1.336 133 I CB 0.484 38.510 38.000 0.043 0.000 1.407 133 I HN 0.101 nan 8.210 nan 0.000 0.497 134 I N 6.516 127.103 120.570 0.028 0.000 2.339 134 I HA 0.247 4.421 4.170 0.006 0.000 0.290 134 I C 0.551 176.675 176.117 0.012 0.000 0.994 134 I CA -0.166 61.145 61.300 0.019 0.000 1.191 134 I CB 1.359 39.363 38.000 0.007 0.000 1.343 134 I HN 0.751 nan 8.210 nan 0.000 0.458 135 Q N 1.869 121.678 119.800 0.015 0.000 2.317 135 Q HA 0.067 4.410 4.340 0.006 0.000 0.220 135 Q C -0.047 175.957 176.000 0.007 0.000 0.873 135 Q CA -0.165 55.645 55.803 0.012 0.000 0.936 135 Q CB 0.609 29.357 28.738 0.017 0.000 1.105 135 Q HN 0.652 nan 8.270 nan 0.000 0.520 136 D N 1.814 122.217 120.400 0.006 0.000 2.586 136 D HA -0.122 4.521 4.640 0.006 0.000 0.234 136 D C 1.112 177.404 176.300 -0.013 0.000 1.132 136 D CA 0.511 54.510 54.000 -0.003 0.000 0.860 136 D CB 0.757 41.549 40.800 -0.014 0.000 1.159 136 D HN -0.012 nan 8.370 nan 0.000 0.490 137 K N 2.641 123.035 120.400 -0.010 0.000 2.015 137 K HA -0.303 4.020 4.320 0.006 0.000 0.216 137 K C 1.329 177.913 176.600 -0.026 0.000 1.052 137 K CA 1.803 58.082 56.287 -0.013 0.000 0.937 137 K CB 0.037 32.533 32.500 -0.007 0.000 0.719 137 K HN 0.496 nan 8.250 nan 0.000 0.446 138 E N -1.540 118.636 120.200 -0.039 0.000 2.150 138 E HA -0.027 4.327 4.350 0.006 0.000 0.193 138 E C 1.043 177.596 176.600 -0.078 0.000 0.985 138 E CA 1.171 57.535 56.400 -0.060 0.000 0.814 138 E CB 0.229 29.882 29.700 -0.079 0.000 0.752 138 E HN 0.700 nan 8.360 nan 0.000 0.466 139 G N 0.001 108.752 108.800 -0.083 0.000 2.183 139 G HA2 -0.158 3.805 3.960 0.006 0.000 0.168 139 G HA3 -0.158 3.805 3.960 0.006 0.000 0.168 139 G C -0.512 174.320 174.900 -0.113 0.000 1.008 139 G CA -0.392 44.660 45.100 -0.080 0.000 0.677 139 G HN 0.121 nan 8.290 nan 0.000 0.498 140 N N 1.343 119.935 118.700 -0.180 0.000 2.621 140 N HA 0.480 5.223 4.740 0.006 0.000 0.237 140 N C 0.412 175.900 175.510 -0.038 0.000 0.997 140 N CA 0.231 53.117 53.050 -0.273 0.000 0.918 140 N CB 1.540 39.473 38.487 -0.923 0.000 1.122 140 N HN 0.389 nan 8.380 nan 0.000 0.510 141 G N 0.998 109.826 108.800 0.048 0.000 2.396 141 G HA2 0.340 4.303 3.960 0.006 0.000 0.292 141 G HA3 0.340 4.303 3.960 0.006 0.000 0.292 141 G C 0.438 175.422 174.900 0.139 0.000 1.106 141 G CA -0.164 44.986 45.100 0.083 0.000 1.055 141 G HN 0.382 nan 8.290 nan 0.000 0.424 142 V N 2.669 122.669 119.914 0.145 0.000 3.585 142 V HA -0.217 3.906 4.120 0.006 0.000 0.489 142 V C 0.481 176.636 176.094 0.101 0.000 0.682 142 V CA -0.035 62.330 62.300 0.108 0.000 2.013 142 V CB -1.235 30.618 31.823 0.049 0.000 2.442 142 V HN 1.071 nan 8.190 nan 0.000 0.504 143 L N 6.638 127.897 121.223 0.060 0.000 2.660 143 L HA 0.095 4.438 4.340 0.006 0.000 0.272 143 L C 1.139 177.949 176.870 -0.100 0.000 1.194 143 L CA 0.796 55.564 54.840 -0.119 0.000 0.945 143 L CB 0.180 42.173 42.059 -0.109 0.000 1.212 143 L HN 0.570 nan 8.230 nan 0.000 0.490 144 I N 4.235 124.722 120.570 -0.138 0.000 2.429 144 I HA 0.028 4.201 4.170 0.006 0.000 0.247 144 I C 0.819 176.903 176.117 -0.055 0.000 1.099 144 I CA 0.761 62.015 61.300 -0.077 0.000 1.422 144 I CB -0.327 37.638 38.000 -0.059 0.000 1.112 144 I HN 0.772 nan 8.210 nan 0.000 0.430 145 C N 0.073 119.317 119.300 -0.092 0.000 3.292 145 C HA 0.415 4.878 4.460 0.006 0.000 0.338 145 C C -1.449 173.492 174.990 -0.082 0.000 1.323 145 C CA -0.857 58.136 59.018 -0.042 0.000 1.232 145 C CB 1.652 29.390 27.740 -0.003 0.000 1.517 145 C HN 0.285 nan 8.230 nan 0.000 0.470 146 K N 2.613 122.987 120.400 -0.044 0.000 2.378 146 K HA 0.823 5.146 4.320 0.006 0.000 0.252 146 K C -1.331 175.251 176.600 -0.030 0.000 0.931 146 K CA -0.401 55.855 56.287 -0.051 0.000 0.794 146 K CB 1.658 34.130 32.500 -0.046 0.000 1.181 146 K HN 0.605 nan 8.250 nan 0.000 0.425 147 L N 1.939 123.142 121.223 -0.033 0.000 2.341 147 L HA 0.530 4.873 4.340 0.006 0.000 0.267 147 L C 1.039 177.883 176.870 -0.044 0.000 1.009 147 L CA -0.964 53.859 54.840 -0.028 0.000 0.819 147 L CB 1.870 43.916 42.059 -0.022 0.000 1.323 147 L HN 0.616 nan 8.230 nan 0.000 0.425 148 R N 0.867 121.338 120.500 -0.049 0.000 1.906 148 R HA 0.173 4.516 4.340 0.006 0.000 0.186 148 R C 1.315 177.566 176.300 -0.082 0.000 1.615 148 R CA 0.540 56.608 56.100 -0.053 0.000 1.265 148 R CB 0.255 30.531 30.300 -0.039 0.000 0.976 148 R HN 0.694 nan 8.270 nan 0.000 0.487 149 K N -1.957 118.385 120.400 -0.097 0.000 2.443 149 K HA 0.151 4.475 4.320 0.006 0.000 0.200 149 K C 0.372 176.847 176.600 -0.209 0.000 1.278 149 K CA 0.746 56.960 56.287 -0.122 0.000 0.925 149 K CB 1.162 33.618 32.500 -0.074 0.000 1.225 149 K HN 0.388 nan 8.250 nan 0.000 0.514 150 G N 2.060 110.755 108.800 -0.175 0.000 5.302 150 G HA2 0.181 4.144 3.960 0.006 0.000 0.223 150 G HA3 0.181 4.144 3.960 0.006 0.000 0.223 150 G C -1.147 173.775 174.900 0.036 0.000 0.832 150 G CA -0.362 44.614 45.100 -0.207 0.000 0.714 150 G HN 0.105 nan 8.290 nan 0.000 0.444 151 Q N 0.473 120.272 119.800 -0.001 0.000 2.256 151 Q HA 0.515 4.859 4.340 0.006 0.000 0.257 151 Q C -0.776 175.382 176.000 0.263 0.000 0.936 151 Q CA -0.475 55.406 55.803 0.130 0.000 0.903 151 Q CB 2.472 31.239 28.738 0.048 0.000 1.263 151 Q HN 0.376 nan 8.270 nan 0.000 0.440 152 E N 2.108 122.482 120.200 0.289 0.000 2.202 152 E HA 0.513 4.867 4.350 0.006 0.000 0.272 152 E C -1.687 174.989 176.600 0.127 0.000 0.951 152 E CA -0.882 55.683 56.400 0.275 0.000 0.813 152 E CB 1.106 30.876 29.700 0.116 0.000 1.151 152 E HN 0.370 nan 8.360 nan 0.000 0.398 153 L N 3.820 125.106 121.223 0.104 0.000 2.471 153 L HA 0.424 4.767 4.340 0.006 0.000 0.263 153 L C -1.533 175.360 176.870 0.039 0.000 0.985 153 L CA -0.388 54.487 54.840 0.058 0.000 0.868 153 L CB 1.155 43.245 42.059 0.052 0.000 1.203 153 L HN 0.321 nan 8.230 nan 0.000 0.429 154 K N 4.197 124.608 120.400 0.018 0.000 2.244 154 K HA 0.871 5.195 4.320 0.006 0.000 0.260 154 K C -1.558 175.043 176.600 0.002 0.000 0.951 154 K CA -0.189 56.101 56.287 0.005 0.000 0.826 154 K CB 1.074 33.566 32.500 -0.012 0.000 1.108 154 K HN 0.645 nan 8.250 nan 0.000 0.433 155 L N 1.647 122.870 121.223 0.000 0.000 2.491 155 L HA 0.594 4.938 4.340 0.006 0.000 0.254 155 L C -1.034 175.830 176.870 -0.011 0.000 1.048 155 L CA -0.945 53.891 54.840 -0.006 0.000 0.855 155 L CB 2.775 44.830 42.059 -0.006 0.000 1.466 155 L HN 0.823 nan 8.230 nan 0.000 0.409 156 T N -2.180 112.362 114.554 -0.020 0.000 3.223 156 T HA 0.359 4.712 4.350 0.006 0.000 0.334 156 T C -0.747 173.925 174.700 -0.046 0.000 0.940 156 T CA -0.529 61.554 62.100 -0.027 0.000 1.272 156 T CB -0.029 68.824 68.868 -0.025 0.000 0.982 156 T HN 0.417 nan 8.240 nan 0.000 0.512 157 C N 2.890 122.163 119.300 -0.044 0.000 2.527 157 C HA 0.733 5.196 4.460 0.006 0.000 0.396 157 C C 0.759 175.708 174.990 -0.068 0.000 1.289 157 C CA -0.602 58.381 59.018 -0.057 0.000 2.047 157 C CB -0.029 27.681 27.740 -0.050 0.000 2.568 157 C HN 0.767 nan 8.230 nan 0.000 0.573 158 V N 2.668 122.528 119.914 -0.089 0.000 2.581 158 V HA 0.806 4.929 4.120 0.006 0.000 0.303 158 V C 0.255 176.328 176.094 -0.036 0.000 1.041 158 V CA -0.346 61.900 62.300 -0.090 0.000 0.907 158 V CB 1.570 33.270 31.823 -0.205 0.000 0.994 158 V HN 1.062 nan 8.190 nan 0.000 0.442 159 A N 4.320 127.142 122.820 0.004 0.000 2.343 159 A HA 0.854 5.178 4.320 0.006 0.000 0.316 159 A C -0.521 177.118 177.584 0.092 0.000 1.104 159 A CA -0.745 51.322 52.037 0.050 0.000 0.768 159 A CB 1.221 20.242 19.000 0.036 0.000 1.213 159 A HN 0.844 nan 8.150 nan 0.000 0.456 160 K N 0.901 121.405 120.400 0.173 0.000 2.352 160 K HA 0.492 4.816 4.320 0.006 0.000 0.240 160 K C -0.446 176.237 176.600 0.138 0.000 1.017 160 K CA -0.881 55.493 56.287 0.145 0.000 0.851 160 K CB 2.017 34.612 32.500 0.158 0.000 1.261 160 K HN 0.647 nan 8.250 nan 0.000 0.451 161 K N 0.308 120.672 120.400 -0.060 0.000 2.270 161 K HA 0.415 4.738 4.320 0.006 0.000 0.276 161 K C -0.481 175.812 176.600 -0.512 0.000 1.023 161 K CA -0.172 55.950 56.287 -0.275 0.000 0.955 161 K CB 0.815 32.975 32.500 -0.566 0.000 0.975 161 K HN 0.777 nan 8.250 nan 0.000 0.471 162 G N 2.387 110.595 108.800 -0.987 0.000 2.608 162 G HA2 0.536 4.500 3.960 0.006 0.000 0.291 162 G HA3 0.536 4.500 3.960 0.006 0.000 0.291 162 G C -1.617 172.711 174.900 -0.953 0.000 1.425 162 G CA -0.932 43.094 45.100 -1.790 0.000 0.787 162 G HN 0.647 nan 8.290 nan 0.000 0.484 163 I N -2.806 117.467 120.570 -0.495 0.000 2.730 163 I HA 0.778 4.951 4.170 0.006 0.000 0.298 163 I C 1.198 177.453 176.117 0.229 0.000 1.089 163 I CA -0.694 60.604 61.300 -0.004 0.000 1.041 163 I CB 1.830 39.826 38.000 -0.007 0.000 1.235 163 I HN 0.786 nan 8.210 nan 0.000 0.423 164 A N 3.311 126.272 122.820 0.235 0.000 2.042 164 A HA -0.193 4.131 4.320 0.006 0.000 0.222 164 A C 1.935 179.628 177.584 0.182 0.000 1.167 164 A CA 1.886 54.059 52.037 0.228 0.000 0.649 164 A CB -0.797 18.287 19.000 0.139 0.000 0.809 164 A HN 0.843 nan 8.150 nan 0.000 0.457 165 K N -0.921 119.560 120.400 0.134 0.000 2.280 165 K HA -0.119 4.205 4.320 0.006 0.000 0.202 165 K C 1.778 178.464 176.600 0.144 0.000 1.047 165 K CA 1.301 57.648 56.287 0.099 0.000 0.942 165 K CB -0.020 32.512 32.500 0.054 0.000 0.739 165 K HN 0.672 nan 8.250 nan 0.000 0.457 166 E N -0.387 119.961 120.200 0.247 0.000 2.452 166 E HA -0.016 4.338 4.350 0.006 0.000 0.197 166 E C -0.329 176.566 176.600 0.492 0.000 1.022 166 E CA 0.145 56.754 56.400 0.348 0.000 0.890 166 E CB 0.510 30.425 29.700 0.359 0.000 0.918 166 E HN 0.204 nan 8.360 nan 0.000 0.496 167 H N -2.742 116.517 119.070 0.314 0.000 2.929 167 H HA 0.110 4.670 4.556 0.006 0.000 0.268 167 H C -0.664 174.716 175.328 0.086 0.000 1.333 167 H CA 0.365 56.478 56.048 0.108 0.000 1.422 167 H CB 1.046 30.744 29.762 -0.108 0.000 1.897 167 H HN -0.024 nan 8.280 nan 0.000 0.491 168 A N 3.127 125.779 122.820 -0.281 0.000 2.168 168 A HA -0.116 4.207 4.320 0.006 0.000 0.215 168 A C 2.025 179.612 177.584 0.005 0.000 1.152 168 A CA 1.287 53.262 52.037 -0.103 0.000 0.716 168 A CB -0.461 18.435 19.000 -0.173 0.000 0.794 168 A HN 0.641 nan 8.150 nan 0.000 0.465 169 K N -1.813 118.631 120.400 0.073 0.000 2.211 169 K HA -0.138 4.185 4.320 0.006 0.000 0.203 169 K C 0.860 177.434 176.600 -0.043 0.000 1.050 169 K CA 0.989 57.243 56.287 -0.056 0.000 0.945 169 K CB -0.171 32.183 32.500 -0.243 0.000 0.732 169 K HN 0.528 nan 8.250 nan 0.000 0.451 170 W N 2.555 123.914 121.300 0.098 0.000 3.391 170 W HA 0.330 4.992 4.660 0.003 0.000 0.372 170 W C 0.049 176.598 176.519 0.050 0.000 1.171 170 W CA -0.391 56.994 57.345 0.066 0.000 1.862 170 W CB -0.188 29.320 29.460 0.079 0.000 1.048 170 W HN 0.128 nan 8.180 nan 0.000 0.726 171 G N 1.422 110.349 108.800 0.211 0.000 2.343 171 G HA2 0.399 4.363 3.960 0.006 0.000 0.319 171 G HA3 0.399 4.363 3.960 0.006 0.000 0.319 171 G C -2.099 172.864 174.900 0.105 0.000 1.126 171 G CA -0.915 44.267 45.100 0.138 0.000 0.889 171 G HN -0.204 nan 8.290 nan 0.000 0.457 172 P HA 0.206 nan 4.420 nan 0.000 0.258 172 P C 1.297 178.636 177.300 0.063 0.000 1.416 172 P CA 0.130 63.274 63.100 0.074 0.000 0.927 172 P CB 1.009 32.752 31.700 0.071 0.000 1.444 173 A N 1.312 124.169 122.820 0.063 0.000 1.824 173 A HA 0.195 4.519 4.320 0.006 0.000 0.215 173 A C 1.845 179.459 177.584 0.051 0.000 1.209 173 A CA 2.700 54.771 52.037 0.057 0.000 0.614 173 A CB -1.320 17.711 19.000 0.052 0.000 0.852 173 A HN 0.302 nan 8.150 nan 0.000 0.447 174 A N -2.476 120.369 122.820 0.042 0.000 1.397 174 A HA 0.252 4.576 4.320 0.006 0.000 0.299 174 A C 0.925 178.530 177.584 0.034 0.000 2.079 174 A CA 1.859 53.918 52.037 0.036 0.000 1.087 174 A CB -1.624 17.400 19.000 0.040 0.000 1.467 174 A HN 2.603 nan 8.150 nan 0.000 0.719 175 A N -1.003 121.842 122.820 0.041 0.000 2.513 175 A HA 0.621 4.944 4.320 0.006 0.000 0.285 175 A C -0.763 176.851 177.584 0.050 0.000 1.047 175 A CA 0.293 52.354 52.037 0.039 0.000 0.864 175 A CB 0.544 19.565 19.000 0.034 0.000 1.373 175 A HN 1.236 nan 8.150 nan 0.000 0.403 176 I N 2.763 123.367 120.570 0.056 0.000 2.297 176 I HA 0.214 4.388 4.170 0.006 0.000 0.291 176 I C 0.223 176.398 176.117 0.097 0.000 1.033 176 I CA -0.069 61.277 61.300 0.077 0.000 1.253 176 I CB 1.290 39.345 38.000 0.091 0.000 1.396 176 I HN 0.669 nan 8.210 nan 0.000 0.476 177 E N 6.057 126.306 120.200 0.082 0.000 2.301 177 E HA 0.435 4.788 4.350 0.006 0.000 0.275 177 E C -1.215 175.479 176.600 0.158 0.000 1.030 177 E CA -0.297 56.161 56.400 0.097 0.000 0.852 177 E CB 1.928 31.655 29.700 0.045 0.000 1.060 177 E HN 0.351 nan 8.360 nan 0.000 0.401 178 F N 1.538 121.493 119.950 0.008 0.000 2.596 178 F HA 0.347 4.878 4.527 0.006 0.000 0.311 178 F C -0.992 174.842 175.800 0.057 0.000 1.116 178 F CA -0.365 57.660 58.000 0.041 0.000 0.957 178 F CB 1.927 40.949 39.000 0.036 0.000 1.250 178 F HN 0.489 nan 8.300 nan 0.000 0.444 179 E N 3.963 124.138 120.200 -0.041 0.000 2.401 179 E HA 0.398 4.752 4.350 0.006 0.000 0.283 179 E C -2.130 174.551 176.600 0.135 0.000 1.053 179 E CA -0.666 55.758 56.400 0.041 0.000 0.842 179 E CB 1.810 31.513 29.700 0.005 0.000 1.222 179 E HN 0.546 nan 8.360 nan 0.000 0.429 180 Y N 1.052 121.410 120.300 0.097 0.000 2.544 180 Y HA 0.622 5.175 4.550 0.005 0.000 0.342 180 Y C -0.520 175.365 175.900 -0.026 0.000 1.062 180 Y CA -1.136 56.967 58.100 0.005 0.000 1.023 180 Y CB 1.478 39.858 38.460 -0.135 0.000 1.308 180 Y HN 0.542 nan 8.280 nan 0.000 0.457 181 D N 2.039 122.529 120.400 0.150 0.000 2.718 181 D HA -0.132 4.511 4.640 0.006 0.000 0.242 181 D C -1.713 174.612 176.300 0.042 0.000 1.123 181 D CA 0.858 54.932 54.000 0.124 0.000 0.690 181 D CB -0.112 40.805 40.800 0.195 0.000 1.059 181 D HN 0.550 nan 8.370 nan 0.000 0.429 182 P HA -0.171 nan 4.420 nan 0.000 0.215 182 P C 0.620 177.811 177.300 -0.181 0.000 1.157 182 P CA 1.168 64.170 63.100 -0.162 0.000 0.874 182 P CB -0.179 31.359 31.700 -0.269 0.000 0.790 183 W N 1.317 122.600 121.300 -0.028 0.000 2.368 183 W HA 0.189 4.853 4.660 0.006 0.000 0.316 183 W C 0.820 177.368 176.519 0.049 0.000 1.375 183 W CA -0.483 56.867 57.345 0.009 0.000 1.261 183 W CB -1.046 28.414 29.460 0.001 0.000 1.298 183 W HN -0.080 nan 8.180 nan 0.000 0.539 184 N N 3.773 122.634 118.700 0.269 0.000 2.598 184 N HA -0.053 4.690 4.740 0.006 0.000 0.300 184 N C 0.877 176.544 175.510 0.262 0.000 1.224 184 N CA 0.479 53.674 53.050 0.241 0.000 1.125 184 N CB 0.168 38.812 38.487 0.261 0.000 1.468 184 N HN 0.404 nan 8.380 nan 0.000 0.504 185 K N 0.924 121.468 120.400 0.239 0.000 2.128 185 K HA 0.057 4.381 4.320 0.006 0.000 0.202 185 K C 0.933 177.679 176.600 0.244 0.000 1.050 185 K CA 0.734 57.141 56.287 0.200 0.000 0.966 185 K CB 0.250 32.819 32.500 0.115 0.000 0.759 185 K HN 0.250 nan 8.250 nan 0.000 0.454 186 L N 1.279 122.667 121.223 0.274 0.000 2.554 186 L HA 0.058 4.401 4.340 0.006 0.000 0.226 186 L C -0.079 177.087 176.870 0.494 0.000 1.137 186 L CA 0.781 55.842 54.840 0.369 0.000 0.863 186 L CB -0.452 41.860 42.059 0.422 0.000 0.985 186 L HN 0.040 nan 8.230 nan 0.000 0.451 187 K N 0.038 120.683 120.400 0.407 0.000 3.730 187 K HA -0.270 4.053 4.320 0.006 0.000 0.276 187 K C 0.772 177.507 176.600 0.225 0.000 0.904 187 K CA 0.284 56.733 56.287 0.270 0.000 0.741 187 K CB -1.234 31.367 32.500 0.169 0.000 1.542 187 K HN 0.473 nan 8.250 nan 0.000 0.446 188 H N -1.013 118.134 119.070 0.128 0.000 2.535 188 H HA 0.011 4.570 4.556 0.005 0.000 0.273 188 H C 0.407 175.752 175.328 0.028 0.000 0.983 188 H CA 0.886 57.005 56.048 0.118 0.000 1.238 188 H CB 0.756 30.650 29.762 0.221 0.000 1.412 188 H HN 0.254 nan 8.280 nan 0.000 0.562 189 T N 0.006 114.595 114.554 0.057 0.000 2.903 189 T HA 0.157 4.511 4.350 0.006 0.000 0.299 189 T C -1.136 173.473 174.700 -0.152 0.000 1.093 189 T CA -0.841 61.199 62.100 -0.100 0.000 1.002 189 T CB 3.016 71.732 68.868 -0.254 0.000 1.127 189 T HN 0.053 nan 8.240 nan 0.000 0.488 190 D N 0.658 120.976 120.400 -0.137 0.000 2.502 190 D HA 0.305 4.949 4.640 0.006 0.000 0.249 190 D C -1.118 175.165 176.300 -0.029 0.000 1.092 190 D CA -0.521 53.450 54.000 -0.048 0.000 0.839 190 D CB 0.776 41.596 40.800 0.034 0.000 1.264 190 D HN 0.395 nan 8.370 nan 0.000 0.511 191 Y N 1.998 122.354 120.300 0.092 0.000 2.442 191 Y HA 0.126 4.679 4.550 0.006 0.000 0.330 191 Y C 0.385 176.548 175.900 0.438 0.000 1.129 191 Y CA -0.537 57.657 58.100 0.157 0.000 1.365 191 Y CB 0.640 39.116 38.460 0.027 0.000 1.233 191 Y HN 0.396 nan 8.280 nan 0.000 0.529 192 W N 7.615 129.221 121.300 0.511 0.000 2.368 192 W HA 0.277 4.940 4.660 0.006 0.000 0.316 192 W C -1.060 175.794 176.519 0.558 0.000 1.375 192 W CA -0.491 57.096 57.345 0.403 0.000 1.261 192 W CB 0.006 29.675 29.460 0.349 0.000 1.298 192 W HN 0.484 nan 8.180 nan 0.000 0.539 193 Y N 2.487 122.747 120.300 -0.066 0.000 2.609 193 Y HA 0.544 5.098 4.550 0.006 0.000 0.342 193 Y C 0.394 176.026 175.900 -0.448 0.000 1.058 193 Y CA -1.269 56.786 58.100 -0.076 0.000 1.055 193 Y CB 1.355 39.846 38.460 0.052 0.000 1.292 193 Y HN 0.471 nan 8.280 nan 0.000 0.476 194 E N -0.266 119.881 120.200 -0.089 0.000 2.280 194 E HA 0.051 4.404 4.350 0.006 0.000 0.197 194 E C 1.084 177.709 176.600 0.041 0.000 0.913 194 E CA 0.409 56.717 56.400 -0.153 0.000 0.995 194 E CB 0.441 30.095 29.700 -0.076 0.000 0.991 194 E HN 0.804 nan 8.360 nan 0.000 0.484 195 Q N -0.640 119.225 119.800 0.108 0.000 2.511 195 Q HA 0.100 4.443 4.340 0.006 0.000 0.236 195 Q C -0.320 175.738 176.000 0.097 0.000 0.893 195 Q CA 0.374 56.235 55.803 0.096 0.000 0.947 195 Q CB 1.327 30.091 28.738 0.044 0.000 1.110 195 Q HN -0.003 nan 8.270 nan 0.000 0.591 196 D N -1.124 119.326 120.400 0.082 0.000 2.878 196 D HA 0.094 4.737 4.640 0.006 0.000 0.211 196 D C -0.191 176.121 176.300 0.019 0.000 1.271 196 D CA -0.034 53.960 54.000 -0.010 0.000 0.845 196 D CB 2.068 42.864 40.800 -0.008 0.000 1.679 196 D HN -0.166 nan 8.370 nan 0.000 0.536 197 S N 1.857 117.520 115.700 -0.062 0.000 2.356 197 S HA -0.121 4.352 4.470 0.006 0.000 0.223 197 S C 1.792 176.413 174.600 0.034 0.000 1.032 197 S CA 1.849 60.059 58.200 0.017 0.000 1.005 197 S CB 0.070 63.194 63.200 -0.126 0.000 0.867 197 S HN 0.583 nan 8.310 nan 0.000 0.449 198 A N 0.299 123.104 122.820 -0.024 0.000 2.067 198 A HA 0.140 4.464 4.320 0.006 0.000 0.217 198 A C 2.015 179.600 177.584 0.001 0.000 1.156 198 A CA 0.746 52.766 52.037 -0.028 0.000 0.683 198 A CB -0.191 18.795 19.000 -0.023 0.000 0.808 198 A HN 0.398 nan 8.150 nan 0.000 0.455 199 K N -0.840 119.566 120.400 0.011 0.000 2.365 199 K HA 0.017 4.340 4.320 0.006 0.000 0.197 199 K C 1.473 178.076 176.600 0.005 0.000 1.042 199 K CA 0.940 57.232 56.287 0.007 0.000 0.987 199 K CB 0.158 32.661 32.500 0.006 0.000 0.779 199 K HN 0.605 nan 8.250 nan 0.000 0.484 200 E N -1.213 118.999 120.200 0.020 0.000 2.447 200 E HA 0.020 4.373 4.350 0.006 0.000 0.204 200 E C -0.452 176.054 176.600 -0.156 0.000 0.977 200 E CA -0.171 56.205 56.400 -0.040 0.000 0.950 200 E CB 0.481 30.181 29.700 -0.001 0.000 0.975 200 E HN 0.083 nan 8.360 nan 0.000 0.496 201 W N 1.536 122.812 121.300 -0.040 0.000 2.497 201 W HA 0.368 5.031 4.660 0.005 0.000 0.359 201 W C -2.056 174.404 176.519 -0.098 0.000 1.131 201 W CA -1.717 55.588 57.345 -0.066 0.000 1.280 201 W CB 0.506 29.862 29.460 -0.173 0.000 1.319 201 W HN -0.083 nan 8.180 nan 0.000 0.626 202 P HA 0.175 nan 4.420 nan 0.000 0.285 202 P C -1.572 175.708 177.300 -0.034 0.000 1.269 202 P CA -0.805 62.329 63.100 0.057 0.000 0.844 202 P CB 1.165 32.898 31.700 0.055 0.000 1.094 203 Q N 1.071 120.810 119.800 -0.102 0.000 2.295 203 Q HA 0.300 4.643 4.340 0.006 0.000 0.259 203 Q C 0.340 176.234 176.000 -0.175 0.000 0.976 203 Q CA -0.367 55.305 55.803 -0.218 0.000 0.923 203 Q CB 0.497 29.118 28.738 -0.195 0.000 1.185 203 Q HN 0.606 nan 8.270 nan 0.000 0.410 204 S N 2.991 118.550 115.700 -0.234 0.000 2.598 204 S HA -0.015 4.458 4.470 0.006 0.000 0.256 204 S C 0.902 175.424 174.600 -0.131 0.000 1.350 204 S CA -0.063 58.037 58.200 -0.166 0.000 0.984 204 S CB 0.926 64.004 63.200 -0.204 0.000 0.930 204 S HN 0.856 nan 8.310 nan 0.000 0.577 205 K N 0.407 120.749 120.400 -0.096 0.000 2.362 205 K HA 0.005 4.328 4.320 0.006 0.000 0.200 205 K C 0.144 176.688 176.600 -0.094 0.000 1.046 205 K CA 0.998 57.245 56.287 -0.066 0.000 0.952 205 K CB -0.235 32.242 32.500 -0.037 0.000 0.753 205 K HN 0.553 nan 8.250 nan 0.000 0.466 206 N N 0.360 118.948 118.700 -0.186 0.000 2.714 206 N HA 0.073 4.816 4.740 0.006 0.000 0.298 206 N C -0.360 175.020 175.510 -0.216 0.000 1.298 206 N CA -0.061 52.801 53.050 -0.313 0.000 1.007 206 N CB 0.273 38.360 38.487 -0.667 0.000 1.318 206 N HN 0.178 nan 8.380 nan 0.000 0.516 207 C N -0.480 118.787 119.300 -0.054 0.000 2.469 207 C HA 0.163 4.627 4.460 0.006 0.000 0.309 207 C C 1.268 176.379 174.990 0.202 0.000 1.385 207 C CA -0.156 58.958 59.018 0.159 0.000 1.890 207 C CB 0.154 27.992 27.740 0.163 0.000 2.245 207 C HN 0.427 nan 8.230 nan 0.000 0.530 208 E N 0.394 120.658 120.200 0.108 0.000 2.529 208 E HA -0.059 4.294 4.350 0.006 0.000 0.259 208 E C -0.687 176.008 176.600 0.158 0.000 0.966 208 E CA 0.539 56.975 56.400 0.060 0.000 0.937 208 E CB -0.009 29.713 29.700 0.037 0.000 0.923 208 E HN 0.633 nan 8.360 nan 0.000 0.468 209 Y N 0.821 121.177 120.300 0.093 0.000 3.790 209 Y HA -0.247 4.306 4.550 0.006 0.000 0.226 209 Y C 0.116 176.096 175.900 0.133 0.000 1.257 209 Y CA 0.868 59.030 58.100 0.103 0.000 1.765 209 Y CB -0.549 37.983 38.460 0.121 0.000 1.552 209 Y HN 0.449 nan 8.280 nan 0.000 0.650 210 E N 0.658 120.981 120.200 0.206 0.000 2.307 210 E HA 0.146 4.499 4.350 0.006 0.000 0.280 210 E C -1.166 175.416 176.600 -0.031 0.000 0.900 210 E CA -0.634 55.856 56.400 0.152 0.000 0.790 210 E CB 1.316 31.162 29.700 0.242 0.000 1.261 210 E HN 0.118 nan 8.360 nan 0.000 0.405 211 D N 3.686 124.009 120.400 -0.128 0.000 2.390 211 D HA 0.190 4.833 4.640 0.006 0.000 0.249 211 D C -2.111 173.826 176.300 -0.605 0.000 1.144 211 D CA -1.105 52.726 54.000 -0.281 0.000 0.880 211 D CB 0.903 41.596 40.800 -0.178 0.000 1.182 211 D HN 0.021 nan 8.370 nan 0.000 0.451 212 P HA 0.013 nan 4.420 nan 0.000 0.269 212 P C -1.712 175.272 177.300 -0.527 0.000 1.211 212 P CA -0.728 61.707 63.100 -1.109 0.000 0.781 212 P CB 0.142 31.322 31.700 -0.866 0.000 0.877 213 P HA 0.033 nan 4.420 nan 0.000 0.234 213 P C -0.788 176.440 177.300 -0.119 0.000 1.175 213 P CA 0.583 63.581 63.100 -0.169 0.000 0.801 213 P CB -0.002 31.664 31.700 -0.058 0.000 0.891 214 N N 0.214 118.842 118.700 -0.121 0.000 4.145 214 N HA -0.107 4.636 4.740 0.006 0.000 0.312 214 N C 0.956 176.444 175.510 -0.037 0.000 2.209 214 N CA 0.803 53.807 53.050 -0.077 0.000 2.838 214 N CB -0.577 37.865 38.487 -0.075 0.000 0.342 214 N HN 0.313 nan 8.380 nan 0.000 0.637 215 E N 0.800 120.985 120.200 -0.024 0.000 2.103 215 E HA -0.307 4.046 4.350 0.006 0.000 0.229 215 E C 1.698 178.299 176.600 0.003 0.000 1.061 215 E CA 1.795 58.191 56.400 -0.005 0.000 0.916 215 E CB -0.644 29.052 29.700 -0.006 0.000 0.806 215 E HN 0.683 nan 8.360 nan 0.000 0.489 216 G N 1.052 109.851 108.800 -0.002 0.000 2.848 216 G HA2 -0.074 3.889 3.960 0.006 0.000 0.208 216 G HA3 -0.074 3.889 3.960 0.006 0.000 0.208 216 G C -0.400 174.506 174.900 0.010 0.000 1.152 216 G CA 0.105 45.208 45.100 0.006 0.000 0.789 216 G HN 0.146 nan 8.290 nan 0.000 0.531 217 D N 1.722 122.125 120.400 0.005 0.000 2.343 217 D HA 0.349 4.992 4.640 0.006 0.000 0.255 217 D C -1.892 174.426 176.300 0.030 0.000 1.187 217 D CA -1.013 52.989 54.000 0.002 0.000 0.875 217 D CB 1.247 42.034 40.800 -0.021 0.000 1.136 217 D HN 0.071 nan 8.370 nan 0.000 0.469 218 P HA 0.065 nan 4.420 nan 0.000 0.270 218 P C -0.268 177.089 177.300 0.095 0.000 1.223 218 P CA -0.502 62.651 63.100 0.087 0.000 0.785 218 P CB 0.357 32.108 31.700 0.085 0.000 0.923 219 F N 1.919 121.881 119.950 0.020 0.000 2.504 219 F HA 0.082 4.612 4.527 0.005 0.000 0.369 219 F C 0.567 176.330 175.800 -0.061 0.000 1.082 219 F CA -0.317 57.690 58.000 0.010 0.000 1.216 219 F CB 0.149 39.183 39.000 0.057 0.000 1.108 219 F HN 0.192 nan 8.300 nan 0.000 0.554 220 D N 6.168 126.024 120.400 -0.906 0.000 2.325 220 D HA -0.012 4.631 4.640 0.006 0.000 0.251 220 D C 0.408 175.946 176.300 -1.271 0.000 1.196 220 D CA -0.062 53.335 54.000 -1.004 0.000 0.866 220 D CB 0.529 40.952 40.800 -0.628 0.000 1.101 220 D HN 0.635 nan 8.370 nan 0.000 0.476 221 Y N 3.365 123.361 120.300 -0.508 0.000 2.153 221 Y HA 0.075 4.628 4.550 0.005 0.000 0.289 221 Y C 2.326 178.152 175.900 -0.124 0.000 1.119 221 Y CA 0.506 58.472 58.100 -0.224 0.000 1.116 221 Y CB -0.350 38.121 38.460 0.019 0.000 1.004 221 Y HN 0.226 nan 8.280 nan 0.000 0.501 222 K N 0.946 121.374 120.400 0.047 0.000 2.400 222 K HA 0.334 4.657 4.320 0.006 0.000 0.194 222 K C 0.512 177.105 176.600 -0.011 0.000 1.033 222 K CA 0.261 56.599 56.287 0.086 0.000 1.021 222 K CB -0.073 32.522 32.500 0.158 0.000 0.808 222 K HN 0.309 nan 8.250 nan 0.000 0.505 223 A N 1.704 124.460 122.820 -0.107 0.000 2.520 223 A HA 0.021 4.345 4.320 0.006 0.000 0.245 223 A C -0.252 177.322 177.584 -0.016 0.000 1.072 223 A CA 0.275 52.261 52.037 -0.084 0.000 0.761 223 A CB 0.206 19.121 19.000 -0.142 0.000 1.004 223 A HN 0.317 nan 8.150 nan 0.000 0.499 224 Q N 0.567 120.364 119.800 -0.004 0.000 2.207 224 Q HA 0.597 4.940 4.340 0.006 0.000 0.237 224 Q C 0.072 176.056 176.000 -0.027 0.000 0.998 224 Q CA -0.726 55.092 55.803 0.025 0.000 0.951 224 Q CB 1.636 30.390 28.738 0.027 0.000 1.213 224 Q HN 0.884 nan 8.270 nan 0.000 0.499 225 A N 1.985 124.770 122.820 -0.058 0.000 2.475 225 A HA 0.142 4.465 4.320 0.006 0.000 0.293 225 A C -0.770 176.672 177.584 -0.237 0.000 1.252 225 A CA 0.041 51.938 52.037 -0.234 0.000 0.920 225 A CB -0.279 18.490 19.000 -0.385 0.000 1.125 225 A HN 0.453 nan 8.150 nan 0.000 0.528 226 D N 1.213 121.435 120.400 -0.297 0.000 2.340 226 D HA 0.634 5.277 4.640 0.006 0.000 0.240 226 D C -0.494 175.479 176.300 -0.546 0.000 1.001 226 D CA 0.517 54.334 54.000 -0.304 0.000 0.888 226 D CB 1.616 42.333 40.800 -0.139 0.000 1.310 226 D HN 0.540 nan 8.370 nan 0.000 0.474 227 T N 0.754 114.981 114.554 -0.545 0.000 1.058 227 T HA -0.135 4.218 4.350 0.006 0.000 0.720 227 T C -0.907 173.363 174.700 -0.717 0.000 0.979 227 T CA 0.000 61.822 62.100 -0.464 0.000 3.809 227 T CB -1.557 67.166 68.868 -0.241 0.000 2.164 227 T HN 0.234 nan 8.240 nan 0.000 0.397 228 F N 1.899 121.703 119.950 -0.244 0.000 2.546 228 F HA 0.683 5.213 4.527 0.006 0.000 0.320 228 F C -0.050 175.493 175.800 -0.427 0.000 1.076 228 F CA -1.146 56.719 58.000 -0.224 0.000 0.928 228 F CB 1.389 40.215 39.000 -0.289 0.000 1.189 228 F HN 0.433 nan 8.300 nan 0.000 0.465 229 Y N 2.988 123.253 120.300 -0.058 0.000 2.478 229 Y HA 0.584 5.137 4.550 0.005 0.000 0.329 229 Y C -0.212 175.552 175.900 -0.227 0.000 0.967 229 Y CA -0.765 57.261 58.100 -0.124 0.000 1.255 229 Y CB 1.040 39.458 38.460 -0.069 0.000 1.103 229 Y HN 0.398 nan 8.280 nan 0.000 0.497 230 M N 2.703 122.107 119.600 -0.327 0.000 2.456 230 M HA 0.383 4.866 4.480 0.006 0.000 0.324 230 M C -0.939 175.085 176.300 -0.460 0.000 1.124 230 M CA -0.734 54.301 55.300 -0.441 0.000 0.959 230 M CB 2.219 34.417 32.600 -0.670 0.000 1.692 230 M HN 0.558 nan 8.290 nan 0.000 0.444 231 N N 1.400 119.977 118.700 -0.206 0.000 2.346 231 N HA 0.563 5.306 4.740 0.006 0.000 0.289 231 N C -2.051 173.457 175.510 -0.005 0.000 1.027 231 N CA -0.467 52.531 53.050 -0.085 0.000 0.864 231 N CB 1.805 40.286 38.487 -0.010 0.000 1.370 231 N HN 0.399 nan 8.380 nan 0.000 0.481 232 V N 2.955 122.909 119.914 0.068 0.000 2.325 232 V HA 0.327 4.450 4.120 0.006 0.000 0.280 232 V C 0.072 176.224 176.094 0.098 0.000 1.016 232 V CA -0.771 61.591 62.300 0.103 0.000 0.818 232 V CB 0.816 32.741 31.823 0.171 0.000 1.019 232 V HN 0.664 nan 8.190 nan 0.000 0.434 233 E N 2.293 122.537 120.200 0.073 0.000 2.373 233 E HA 0.422 4.775 4.350 0.006 0.000 0.263 233 E C 0.138 176.775 176.600 0.061 0.000 1.073 233 E CA -0.065 56.372 56.400 0.062 0.000 0.894 233 E CB 1.489 31.219 29.700 0.049 0.000 1.008 233 E HN 0.746 nan 8.360 nan 0.000 0.420 234 S N 0.258 115.991 115.700 0.055 0.000 2.532 234 S HA 0.242 4.715 4.470 0.006 0.000 0.301 234 S C 0.682 175.307 174.600 0.043 0.000 1.083 234 S CA -0.902 57.328 58.200 0.051 0.000 1.025 234 S CB 1.623 64.852 63.200 0.049 0.000 1.056 234 S HN 0.245 nan 8.310 nan 0.000 0.494 235 V N 1.831 121.771 119.914 0.042 0.000 2.719 235 V HA 0.313 4.436 4.120 0.006 0.000 0.252 235 V C 2.044 178.158 176.094 0.034 0.000 1.065 235 V CA 1.152 63.473 62.300 0.036 0.000 1.086 235 V CB -1.372 30.472 31.823 0.035 0.000 0.700 235 V HN 1.431 nan 8.190 nan 0.000 0.467 236 G N 0.031 108.853 108.800 0.037 0.000 2.260 236 G HA2 -0.244 3.719 3.960 0.006 0.000 0.179 236 G HA3 -0.244 3.719 3.960 0.006 0.000 0.179 236 G C 1.063 175.986 174.900 0.038 0.000 1.002 236 G CA 0.810 45.930 45.100 0.035 0.000 0.677 236 G HN 0.609 nan 8.290 nan 0.000 0.486 237 S N -0.259 115.467 115.700 0.043 0.000 2.371 237 S HA 0.312 4.785 4.470 0.006 0.000 0.224 237 S C 0.983 175.611 174.600 0.046 0.000 1.029 237 S CA 1.050 59.280 58.200 0.049 0.000 0.978 237 S CB 0.104 63.339 63.200 0.058 0.000 0.833 237 S HN 0.564 nan 8.310 nan 0.000 0.466 238 I N 2.799 123.395 120.570 0.044 0.000 2.418 238 I HA 0.429 4.602 4.170 0.006 0.000 0.287 238 I C -2.818 173.320 176.117 0.034 0.000 1.008 238 I CA -2.802 58.520 61.300 0.037 0.000 1.104 238 I CB 2.075 40.098 38.000 0.038 0.000 1.264 238 I HN -0.025 nan 8.210 nan 0.000 0.438 239 P HA -0.030 nan 4.420 nan 0.000 0.267 239 P C 1.173 178.490 177.300 0.028 0.000 1.200 239 P CA -0.268 62.847 63.100 0.025 0.000 0.772 239 P CB 0.542 32.252 31.700 0.017 0.000 0.855 240 V N 1.058 120.992 119.914 0.033 0.000 2.370 240 V HA -0.316 3.807 4.120 0.006 0.000 0.252 240 V C 1.844 177.958 176.094 0.034 0.000 1.068 240 V CA 2.369 64.695 62.300 0.044 0.000 1.061 240 V CB -1.512 30.344 31.823 0.054 0.000 0.656 240 V HN 0.647 nan 8.190 nan 0.000 0.455 241 D N -0.526 119.881 120.400 0.013 0.000 2.117 241 D HA -0.251 4.392 4.640 0.006 0.000 0.198 241 D C 2.016 178.312 176.300 -0.007 0.000 0.982 241 D CA 1.448 55.442 54.000 -0.011 0.000 0.828 241 D CB -0.299 40.489 40.800 -0.021 0.000 0.967 241 D HN 0.438 nan 8.370 nan 0.000 0.464 242 Q N 0.624 120.427 119.800 0.004 0.000 2.230 242 Q HA -0.019 4.324 4.340 0.006 0.000 0.202 242 Q C 2.681 178.691 176.000 0.017 0.000 0.963 242 Q CA 0.255 56.062 55.803 0.007 0.000 0.866 242 Q CB -0.176 28.568 28.738 0.009 0.000 0.931 242 Q HN 0.305 nan 8.270 nan 0.000 0.452 243 V N 1.070 121.001 119.914 0.029 0.000 2.214 243 V HA -0.289 3.834 4.120 0.006 0.000 0.247 243 V C 2.575 178.696 176.094 0.045 0.000 1.051 243 V CA 2.303 64.629 62.300 0.044 0.000 1.003 243 V CB -1.443 30.415 31.823 0.059 0.000 0.635 243 V HN 0.353 nan 8.190 nan 0.000 0.447 244 V N -1.353 118.590 119.914 0.048 0.000 2.469 244 V HA -0.193 3.930 4.120 0.006 0.000 0.251 244 V C 2.159 178.265 176.094 0.018 0.000 1.064 244 V CA 2.199 64.528 62.300 0.050 0.000 1.066 244 V CB -0.948 30.899 31.823 0.039 0.000 0.667 244 V HN 0.290 nan 8.190 nan 0.000 0.461 245 V N 0.561 120.476 119.914 0.001 0.000 2.244 245 V HA -0.189 3.934 4.120 0.006 0.000 0.244 245 V C 2.930 179.026 176.094 0.005 0.000 1.042 245 V CA 2.623 64.919 62.300 -0.007 0.000 1.006 245 V CB -0.852 30.963 31.823 -0.014 0.000 0.641 245 V HN 0.435 nan 8.190 nan 0.000 0.446 246 R N 0.051 120.558 120.500 0.011 0.000 2.105 246 R HA -0.119 4.224 4.340 0.006 0.000 0.239 246 R C 2.377 178.689 176.300 0.021 0.000 1.135 246 R CA 1.367 57.476 56.100 0.015 0.000 0.967 246 R CB -0.934 29.376 30.300 0.017 0.000 0.861 246 R HN 0.633 nan 8.270 nan 0.000 0.442 247 G N 1.658 110.475 108.800 0.028 0.000 2.679 247 G HA2 -0.318 3.645 3.960 0.006 0.000 0.217 247 G HA3 -0.318 3.645 3.960 0.006 0.000 0.217 247 G C 1.350 176.265 174.900 0.026 0.000 1.267 247 G CA 1.478 46.598 45.100 0.034 0.000 0.799 247 G HN 0.232 nan 8.290 nan 0.000 0.606 248 I N 1.014 121.598 120.570 0.022 0.000 2.143 248 I HA -0.276 3.897 4.170 0.006 0.000 0.245 248 I C 2.431 178.555 176.117 0.011 0.000 1.068 248 I CA 1.869 63.178 61.300 0.014 0.000 1.326 248 I CB -0.424 37.579 38.000 0.006 0.000 1.028 248 I HN 0.168 nan 8.210 nan 0.000 0.412 249 D N 0.614 121.020 120.400 0.010 0.000 2.078 249 D HA -0.155 4.488 4.640 0.006 0.000 0.193 249 D C 2.187 178.494 176.300 0.012 0.000 0.990 249 D CA 2.204 56.210 54.000 0.009 0.000 0.827 249 D CB -0.153 40.651 40.800 0.007 0.000 0.975 249 D HN 0.329 nan 8.370 nan 0.000 0.451 250 T N 0.565 115.128 114.554 0.016 0.000 2.821 250 T HA -0.134 4.220 4.350 0.006 0.000 0.267 250 T C 1.922 176.631 174.700 0.015 0.000 1.046 250 T CA 0.844 62.955 62.100 0.018 0.000 1.139 250 T CB -0.427 68.455 68.868 0.024 0.000 0.871 250 T HN 0.082 nan 8.240 nan 0.000 0.454 251 L N 1.321 122.553 121.223 0.015 0.000 1.990 251 L HA -0.157 4.186 4.340 0.006 0.000 0.213 251 L C 2.558 179.433 176.870 0.009 0.000 1.072 251 L CA 1.907 56.754 54.840 0.012 0.000 0.755 251 L CB -0.956 41.111 42.059 0.014 0.000 0.889 251 L HN 0.247 nan 8.230 nan 0.000 0.432 252 Q N -1.265 118.540 119.800 0.008 0.000 2.119 252 Q HA -0.183 4.160 4.340 0.006 0.000 0.201 252 Q C 2.147 178.151 176.000 0.006 0.000 0.972 252 Q CA 1.152 56.959 55.803 0.006 0.000 0.847 252 Q CB 0.068 28.809 28.738 0.005 0.000 0.903 252 Q HN 0.438 nan 8.270 nan 0.000 0.433 253 K N 1.060 121.465 120.400 0.008 0.000 1.987 253 K HA -0.220 4.103 4.320 0.006 0.000 0.216 253 K C 1.982 178.586 176.600 0.006 0.000 1.051 253 K CA 2.135 58.427 56.287 0.009 0.000 0.942 253 K CB -0.355 32.153 32.500 0.014 0.000 0.722 253 K HN 0.350 nan 8.250 nan 0.000 0.444 254 K N 0.656 121.058 120.400 0.005 0.000 2.439 254 K HA 0.021 4.344 4.320 0.006 0.000 0.197 254 K C 1.913 178.513 176.600 -0.000 0.000 1.041 254 K CA 0.632 56.919 56.287 -0.000 0.000 0.970 254 K CB -0.093 32.405 32.500 -0.004 0.000 0.773 254 K HN -0.173 nan 8.250 nan 0.000 0.479 255 V N 1.816 121.731 119.914 0.002 0.000 2.358 255 V HA -0.228 3.895 4.120 0.006 0.000 0.246 255 V C 2.609 178.704 176.094 0.001 0.000 1.047 255 V CA 2.029 64.330 62.300 0.002 0.000 1.035 255 V CB -0.470 31.355 31.823 0.003 0.000 0.658 255 V HN 0.570 nan 8.190 nan 0.000 0.452 256 A N 0.408 123.229 122.820 0.002 0.000 1.969 256 A HA -0.179 4.144 4.320 0.006 0.000 0.218 256 A C 2.526 180.110 177.584 0.001 0.000 1.169 256 A CA 1.920 53.958 52.037 0.002 0.000 0.635 256 A CB -0.680 18.322 19.000 0.003 0.000 0.810 256 A HN 0.685 nan 8.150 nan 0.000 0.445 257 S N 0.496 116.195 115.700 -0.000 0.000 2.419 257 S HA -0.158 4.315 4.470 0.006 0.000 0.233 257 S C 1.776 176.374 174.600 -0.004 0.000 1.016 257 S CA 1.449 59.648 58.200 -0.003 0.000 0.974 257 S CB -0.881 62.315 63.200 -0.006 0.000 0.786 257 S HN 0.570 nan 8.310 nan 0.000 0.492 258 I N 0.355 120.923 120.570 -0.003 0.000 2.277 258 I HA 0.028 4.202 4.170 0.006 0.000 0.243 258 I C 2.479 178.595 176.117 -0.001 0.000 1.094 258 I CA 0.698 61.997 61.300 -0.003 0.000 1.393 258 I CB -0.603 37.395 38.000 -0.002 0.000 1.078 258 I HN 0.215 nan 8.210 nan 0.000 0.417 259 L N 0.674 121.897 121.223 -0.000 0.000 2.127 259 L HA -0.184 4.159 4.340 0.006 0.000 0.211 259 L C 2.315 179.186 176.870 0.000 0.000 1.089 259 L CA 1.547 56.387 54.840 0.000 0.000 0.757 259 L CB -0.351 41.708 42.059 0.001 0.000 0.899 259 L HN 0.267 nan 8.230 nan 0.000 0.434 260 L N -0.851 120.372 121.223 0.000 0.000 2.044 260 L HA 0.003 4.347 4.340 0.006 0.000 0.205 260 L C 2.437 179.307 176.870 -0.001 0.000 1.075 260 L CA 1.962 56.802 54.840 0.000 0.000 0.747 260 L CB -0.887 41.173 42.059 0.001 0.000 0.903 260 L HN 0.168 nan 8.230 nan 0.000 0.435 261 A N -0.613 122.206 122.820 -0.002 0.000 1.969 261 A HA -0.140 4.183 4.320 0.006 0.000 0.218 261 A C 2.193 179.776 177.584 -0.002 0.000 1.169 261 A CA 1.635 53.670 52.037 -0.003 0.000 0.635 261 A CB -0.944 18.053 19.000 -0.005 0.000 0.810 261 A HN 0.487 nan 8.150 nan 0.000 0.445 262 L N -0.197 121.025 121.223 -0.001 0.000 2.201 262 L HA -0.057 4.286 4.340 0.006 0.000 0.212 262 L C 2.137 179.007 176.870 -0.000 0.000 1.105 262 L CA 2.535 57.374 54.840 -0.001 0.000 0.775 262 L CB -0.742 41.317 42.059 -0.000 0.000 0.913 262 L HN 0.323 nan 8.230 nan 0.000 0.440 263 T N -1.345 113.209 114.554 0.000 0.000 3.023 263 T HA -0.080 4.273 4.350 0.006 0.000 0.266 263 T C 1.708 176.408 174.700 0.000 0.000 1.093 263 T CA 0.615 62.715 62.100 0.000 0.000 1.129 263 T CB -0.066 68.803 68.868 0.001 0.000 0.899 263 T HN 0.323 nan 8.240 nan 0.000 0.491 264 Q N 0.055 119.855 119.800 0.000 0.000 2.451 264 Q HA 0.184 4.527 4.340 0.006 0.000 0.206 264 Q C 1.928 177.928 176.000 -0.000 0.000 0.947 264 Q CA 0.401 56.204 55.803 0.000 0.000 0.937 264 Q CB -0.108 28.630 28.738 -0.000 0.000 1.025 264 Q HN 0.429 nan 8.270 nan 0.000 0.511 265 M N 0.439 120.038 119.600 -0.000 0.000 2.156 265 M HA -0.111 4.373 4.480 0.006 0.000 0.264 265 M C 0.511 176.811 176.300 -0.000 0.000 1.067 265 M CA 1.496 56.795 55.300 -0.001 0.000 1.131 265 M CB 0.084 32.684 32.600 -0.001 0.000 1.368 265 M HN -0.084 nan 8.290 nan 0.000 0.416 266 D N -0.454 119.946 120.400 0.000 0.000 2.358 266 D HA -0.086 4.557 4.640 0.006 0.000 0.241 266 D C 1.567 177.868 176.300 0.000 0.000 1.094 266 D CA 0.245 54.245 54.000 0.000 0.000 0.907 266 D CB -0.041 40.759 40.800 0.001 0.000 0.893 266 D HN 0.398 nan 8.370 nan 0.000 0.528 267 Q N 0.361 120.161 119.800 0.000 0.000 1.994 267 Q HA -0.015 4.329 4.340 0.006 0.000 0.198 267 Q C 0.202 176.202 176.000 0.001 0.000 0.976 267 Q CA 1.336 57.139 55.803 0.001 0.000 0.828 267 Q CB 0.394 29.133 28.738 0.001 0.000 0.894 267 Q HN 0.134 nan 8.270 nan 0.000 0.432 268 D N 0.000 120.400 120.400 0.000 0.000 6.856 268 D HA 0.000 4.643 4.640 0.006 0.000 0.175 268 D CA 0.000 54.000 54.000 0.000 0.000 0.868 268 D CB 0.000 40.800 40.800 0.000 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683