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 2b8k_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 0.000 176.600 176.600 0.001 0.000 1.382 3 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 4 E N 0.103 120.303 120.200 0.000 0.000 2.033 4 E HA 0.129 4.478 4.350 -0.003 0.000 0.189 4 E C 0.965 177.567 176.600 0.004 0.000 0.979 4 E CA 0.995 57.396 56.400 0.002 0.000 0.802 4 E CB 0.383 30.084 29.700 0.001 0.000 0.763 4 E HN 0.315 nan 8.360 nan 0.000 0.449 5 G N 0.881 109.684 108.800 0.004 0.000 3.382 5 G HA2 0.147 4.105 3.960 -0.003 0.000 0.183 5 G HA3 0.147 4.105 3.960 -0.003 0.000 0.183 5 G C -2.441 172.466 174.900 0.011 0.000 1.246 5 G CA -0.598 44.506 45.100 0.008 0.000 0.828 5 G HN -0.053 nan 8.290 nan 0.000 0.728 6 P HA 0.037 nan 4.420 nan 0.000 0.253 6 P C -0.710 176.598 177.300 0.013 0.000 1.170 6 P CA 0.966 64.078 63.100 0.021 0.000 0.806 6 P CB 0.336 32.047 31.700 0.017 0.000 0.775 7 Q N 1.358 121.170 119.800 0.020 0.000 2.240 7 Q HA 0.650 4.988 4.340 -0.003 0.000 0.260 7 Q C -0.228 175.783 176.000 0.019 0.000 1.018 7 Q CA -1.243 54.566 55.803 0.010 0.000 0.898 7 Q CB 1.968 30.712 28.738 0.010 0.000 1.301 7 Q HN 0.218 nan 8.270 nan 0.000 0.469 8 V N 0.289 120.205 119.914 0.003 0.000 3.074 8 V HA 0.464 4.582 4.120 -0.003 0.000 0.314 8 V C -0.771 175.340 176.094 0.028 0.000 1.117 8 V CA -0.897 61.411 62.300 0.014 0.000 1.014 8 V CB 2.107 33.882 31.823 -0.079 0.000 1.057 8 V HN 0.692 nan 8.190 nan 0.000 0.438 9 K N 1.949 122.389 120.400 0.068 0.000 3.262 9 K HA 0.464 4.782 4.320 -0.003 0.000 0.166 9 K C -0.816 175.850 176.600 0.110 0.000 1.091 9 K CA -0.350 55.982 56.287 0.075 0.000 0.798 9 K CB 0.884 33.434 32.500 0.084 0.000 0.953 9 K HN 0.563 nan 8.250 nan 0.000 0.588 10 I N 1.816 122.445 120.570 0.099 0.000 3.089 10 I HA -0.274 3.894 4.170 -0.003 0.000 0.321 10 I C 1.252 177.446 176.117 0.128 0.000 1.222 10 I CA 0.860 62.244 61.300 0.141 0.000 1.452 10 I CB -0.081 37.964 38.000 0.074 0.000 1.321 10 I HN 0.349 nan 8.210 nan 0.000 0.539 11 R N 4.873 125.456 120.500 0.138 0.000 1.364 11 R HA 0.276 4.614 4.340 -0.003 0.000 0.097 11 R C 0.186 176.546 176.300 0.099 0.000 0.962 11 R CA -0.797 55.369 56.100 0.110 0.000 1.960 11 R CB 0.130 30.468 30.300 0.062 0.000 1.053 11 R HN 0.560 nan 8.270 nan 0.000 0.714 12 E N -0.047 120.203 120.200 0.083 0.000 2.485 12 E HA 0.146 4.494 4.350 -0.003 0.000 0.266 12 E C -0.894 175.752 176.600 0.077 0.000 1.137 12 E CA 0.461 56.904 56.400 0.071 0.000 1.010 12 E CB 0.363 30.097 29.700 0.058 0.000 0.986 12 E HN 0.510 nan 8.360 nan 0.000 0.460 13 A N 1.225 124.084 122.820 0.064 0.000 2.534 13 A HA 0.433 4.751 4.320 -0.003 0.000 0.300 13 A C -0.510 177.103 177.584 0.048 0.000 1.054 13 A CA -0.330 51.746 52.037 0.065 0.000 0.858 13 A CB 0.913 19.953 19.000 0.066 0.000 1.333 13 A HN 0.545 nan 8.150 nan 0.000 0.391 14 S N 1.729 117.456 115.700 0.046 0.000 3.379 14 S HA 0.570 5.038 4.470 -0.003 0.000 0.273 14 S C 0.898 175.518 174.600 0.033 0.000 1.027 14 S CA 0.222 58.443 58.200 0.035 0.000 1.098 14 S CB 0.842 64.061 63.200 0.032 0.000 1.317 14 S HN 0.775 nan 8.310 nan 0.000 0.715 15 K N -0.190 120.226 120.400 0.027 0.000 2.352 15 K HA 0.187 4.505 4.320 -0.003 0.000 0.194 15 K C 0.004 176.621 176.600 0.028 0.000 1.038 15 K CA 0.579 56.881 56.287 0.024 0.000 1.023 15 K CB 0.059 32.569 32.500 0.017 0.000 0.840 15 K HN 0.485 nan 8.250 nan 0.000 0.519 16 D N -0.369 120.049 120.400 0.032 0.000 2.479 16 D HA 0.114 4.752 4.640 -0.003 0.000 0.221 16 D C -0.147 176.179 176.300 0.043 0.000 1.104 16 D CA 0.123 54.143 54.000 0.034 0.000 0.849 16 D CB 0.570 41.386 40.800 0.027 0.000 1.072 16 D HN 0.093 nan 8.370 nan 0.000 0.502 17 N N -0.150 118.579 118.700 0.050 0.000 2.509 17 N HA 0.433 5.172 4.740 -0.003 0.000 0.280 17 N C -0.917 174.644 175.510 0.085 0.000 1.306 17 N CA -0.464 52.623 53.050 0.062 0.000 0.782 17 N CB 3.378 41.895 38.487 0.049 0.000 1.493 17 N HN -0.343 nan 8.380 nan 0.000 0.498 18 V N 0.847 120.834 119.914 0.121 0.000 3.076 18 V HA 0.024 4.143 4.120 -0.003 0.000 0.374 18 V C -0.530 175.722 176.094 0.263 0.000 1.303 18 V CA -0.637 61.777 62.300 0.190 0.000 1.602 18 V CB 0.622 32.583 31.823 0.230 0.000 1.167 18 V HN 0.589 nan 8.190 nan 0.000 0.596 19 D N 2.826 123.304 120.400 0.130 0.000 2.571 19 D HA 0.205 4.843 4.640 -0.003 0.000 0.231 19 D C -0.319 176.080 176.300 0.165 0.000 1.133 19 D CA 0.993 55.023 54.000 0.049 0.000 0.862 19 D CB 0.533 41.347 40.800 0.023 0.000 1.179 19 D HN 0.392 nan 8.370 nan 0.000 0.474 20 F N 0.868 120.818 119.950 -0.001 0.000 2.817 20 F HA 0.547 5.072 4.527 -0.003 0.000 0.317 20 F C -1.709 174.064 175.800 -0.045 0.000 1.168 20 F CA -1.207 56.784 58.000 -0.014 0.000 0.911 20 F CB 0.798 39.797 39.000 -0.001 0.000 1.337 20 F HN 0.093 nan 8.300 nan 0.000 0.464 21 I N 2.631 123.395 120.570 0.323 0.000 2.439 21 I HA 0.387 4.555 4.170 -0.003 0.000 0.285 21 I C -1.369 174.877 176.117 0.216 0.000 1.021 21 I CA -0.667 60.682 61.300 0.082 0.000 1.091 21 I CB 1.847 39.799 38.000 -0.079 0.000 1.242 21 I HN 0.541 nan 8.210 nan 0.000 0.439 22 L N 6.862 128.208 121.223 0.205 0.000 2.260 22 L HA 0.395 4.733 4.340 -0.003 0.000 0.289 22 L C 0.001 176.970 176.870 0.166 0.000 1.057 22 L CA 0.293 55.273 54.840 0.234 0.000 0.811 22 L CB 0.892 43.118 42.059 0.278 0.000 1.184 22 L HN 0.655 nan 8.230 nan 0.000 0.429 23 S N 2.572 118.338 115.700 0.109 0.000 2.513 23 S HA 0.494 4.962 4.470 -0.003 0.000 0.299 23 S C -0.223 174.426 174.600 0.082 0.000 1.087 23 S CA -0.930 57.313 58.200 0.072 0.000 1.012 23 S CB 1.487 64.698 63.200 0.017 0.000 1.044 23 S HN 0.668 nan 8.310 nan 0.000 0.485 24 N N -0.173 118.576 118.700 0.082 0.000 2.663 24 N HA -0.152 4.587 4.740 -0.003 0.000 0.263 24 N C -0.544 175.020 175.510 0.089 0.000 1.109 24 N CA 0.842 53.934 53.050 0.071 0.000 0.701 24 N CB -1.654 36.856 38.487 0.039 0.000 0.879 24 N HN 1.333 nan 8.380 nan 0.000 0.550 25 V N -2.331 117.671 119.914 0.147 0.000 3.226 25 V HA 0.737 4.855 4.120 -0.003 0.000 0.304 25 V C -0.290 175.887 176.094 0.138 0.000 1.336 25 V CA -1.053 61.306 62.300 0.098 0.000 1.066 25 V CB 1.914 33.755 31.823 0.029 0.000 1.087 25 V HN 0.205 nan 8.190 nan 0.000 0.451 26 D N 0.426 120.862 120.400 0.061 0.000 2.193 26 D HA 0.542 5.180 4.640 -0.003 0.000 0.249 26 D C 0.762 177.092 176.300 0.050 0.000 1.034 26 D CA -0.471 53.579 54.000 0.083 0.000 0.902 26 D CB 1.906 42.732 40.800 0.043 0.000 1.182 26 D HN 0.679 nan 8.370 nan 0.000 0.436 27 L N 2.823 124.145 121.223 0.164 0.000 1.956 27 L HA -0.232 4.107 4.340 -0.003 0.000 0.216 27 L C 2.044 178.904 176.870 -0.017 0.000 1.073 27 L CA 2.420 57.335 54.840 0.126 0.000 0.762 27 L CB -0.919 41.263 42.059 0.205 0.000 0.889 27 L HN 0.573 nan 8.230 nan 0.000 0.433 28 A N -0.470 122.362 122.820 0.021 0.000 1.916 28 A HA -0.450 3.868 4.320 -0.003 0.000 0.224 28 A C 2.479 180.036 177.584 -0.045 0.000 1.366 28 A CA 3.393 55.427 52.037 -0.005 0.000 0.692 28 A CB -1.153 17.850 19.000 0.005 0.000 0.841 28 A HN 0.722 nan 8.150 nan 0.000 0.480 29 M N -0.692 118.871 119.600 -0.062 0.000 2.108 29 M HA -0.129 4.349 4.480 -0.003 0.000 0.261 29 M C 2.222 178.449 176.300 -0.122 0.000 1.066 29 M CA 2.104 57.356 55.300 -0.080 0.000 1.107 29 M CB -0.332 32.225 32.600 -0.072 0.000 1.356 29 M HN 0.495 nan 8.290 nan 0.000 0.406 30 A N 0.507 123.174 122.820 -0.256 0.000 1.842 30 A HA -0.277 4.041 4.320 -0.003 0.000 0.217 30 A C 1.883 179.448 177.584 -0.031 0.000 1.206 30 A CA 2.449 54.332 52.037 -0.257 0.000 0.630 30 A CB -1.449 17.131 19.000 -0.701 0.000 0.839 30 A HN 0.691 nan 8.150 nan 0.000 0.447 31 N N -0.250 118.404 118.700 -0.077 0.000 2.018 31 N HA -0.156 4.582 4.740 -0.003 0.000 0.196 31 N C 1.887 177.327 175.510 -0.117 0.000 1.043 31 N CA 2.124 55.046 53.050 -0.213 0.000 0.856 31 N CB -0.332 38.022 38.487 -0.222 0.000 1.042 31 N HN 0.380 nan 8.380 nan 0.000 0.423 32 S N 0.154 115.808 115.700 -0.076 0.000 2.390 32 S HA -0.243 4.225 4.470 -0.003 0.000 0.234 32 S C 1.719 176.298 174.600 -0.035 0.000 1.063 32 S CA 1.575 59.746 58.200 -0.048 0.000 1.108 32 S CB -0.819 62.359 63.200 -0.035 0.000 0.975 32 S HN 0.429 nan 8.310 nan 0.000 0.442 33 L N 2.305 123.514 121.223 -0.024 0.000 1.955 33 L HA -0.118 4.221 4.340 -0.003 0.000 0.213 33 L C 2.318 179.195 176.870 0.012 0.000 1.072 33 L CA 2.365 57.209 54.840 0.007 0.000 0.755 33 L CB -1.196 40.882 42.059 0.033 0.000 0.888 33 L HN 0.300 nan 8.230 nan 0.000 0.432 34 R N -0.313 120.192 120.500 0.008 0.000 2.196 34 R HA -0.318 4.020 4.340 -0.003 0.000 0.244 34 R C 2.299 178.586 176.300 -0.021 0.000 1.121 34 R CA 2.977 59.072 56.100 -0.008 0.000 0.930 34 R CB -0.477 29.743 30.300 -0.134 0.000 0.890 34 R HN 0.518 nan 8.270 nan 0.000 0.435 35 R N -0.064 120.405 120.500 -0.052 0.000 2.094 35 R HA -0.141 4.197 4.340 -0.003 0.000 0.239 35 R C 2.442 178.740 176.300 -0.003 0.000 1.137 35 R CA 1.997 58.078 56.100 -0.032 0.000 0.943 35 R CB -0.925 29.351 30.300 -0.041 0.000 0.850 35 R HN 0.172 nan 8.270 nan 0.000 0.433 36 V N 2.007 121.921 119.914 0.001 0.000 2.278 36 V HA -0.336 3.782 4.120 -0.003 0.000 0.251 36 V C 2.548 178.658 176.094 0.026 0.000 1.062 36 V CA 2.219 64.527 62.300 0.013 0.000 1.038 36 V CB -0.588 31.242 31.823 0.012 0.000 0.646 36 V HN 0.340 nan 8.190 nan 0.000 0.447 37 M N -0.888 118.732 119.600 0.033 0.000 2.080 37 M HA -0.184 4.294 4.480 -0.003 0.000 0.260 37 M C 2.225 178.552 176.300 0.045 0.000 1.068 37 M CA 2.119 57.446 55.300 0.046 0.000 1.109 37 M CB -0.597 32.041 32.600 0.063 0.000 1.342 37 M HN 0.289 nan 8.290 nan 0.000 0.405 38 I N -0.055 120.537 120.570 0.037 0.000 2.142 38 I HA -0.250 3.918 4.170 -0.003 0.000 0.240 38 I C 2.521 178.669 176.117 0.051 0.000 1.078 38 I CA 1.629 62.952 61.300 0.039 0.000 1.343 38 I CB -0.497 37.518 38.000 0.024 0.000 1.046 38 I HN 0.279 nan 8.210 nan 0.000 0.405 39 A N -0.360 122.489 122.820 0.048 0.000 2.085 39 A HA 0.080 4.399 4.320 -0.003 0.000 0.208 39 A C 1.674 179.299 177.584 0.069 0.000 1.191 39 A CA 0.192 52.267 52.037 0.064 0.000 0.799 39 A CB -0.015 19.017 19.000 0.053 0.000 0.877 39 A HN 0.391 nan 8.150 nan 0.000 0.473 40 E N -0.355 119.876 120.200 0.051 0.000 2.558 40 E HA 0.300 4.649 4.350 -0.003 0.000 0.205 40 E C -0.732 175.893 176.600 0.040 0.000 1.006 40 E CA -0.260 56.167 56.400 0.046 0.000 0.961 40 E CB 0.538 30.257 29.700 0.033 0.000 1.044 40 E HN 0.500 nan 8.360 nan 0.000 0.465 41 I N 3.350 123.945 120.570 0.042 0.000 2.396 41 I HA 0.137 4.305 4.170 -0.003 0.000 0.289 41 I C -2.236 173.888 176.117 0.012 0.000 1.056 41 I CA -2.309 59.008 61.300 0.028 0.000 1.365 41 I CB 0.654 38.674 38.000 0.033 0.000 1.407 41 I HN -0.251 nan 8.210 nan 0.000 0.509 42 P HA 0.104 nan 4.420 nan 0.000 0.265 42 P C -0.598 176.646 177.300 -0.093 0.000 1.193 42 P CA 0.282 63.315 63.100 -0.111 0.000 0.765 42 P CB 0.683 32.287 31.700 -0.160 0.000 0.823 43 T N 1.867 116.353 114.554 -0.114 0.000 2.681 43 T HA 0.601 4.949 4.350 -0.003 0.000 0.296 43 T C -1.006 173.693 174.700 -0.002 0.000 1.157 43 T CA -0.549 61.549 62.100 -0.004 0.000 1.025 43 T CB 0.821 69.765 68.868 0.127 0.000 1.441 43 T HN 0.248 nan 8.240 nan 0.000 0.504 44 L N 0.355 121.648 121.223 0.116 0.000 2.323 44 L HA 0.946 5.284 4.340 -0.003 0.000 0.265 44 L C -1.413 175.632 176.870 0.292 0.000 1.012 44 L CA -0.450 54.487 54.840 0.161 0.000 0.820 44 L CB 1.604 43.700 42.059 0.062 0.000 1.334 44 L HN 0.969 nan 8.230 nan 0.000 0.427 45 A N 3.247 126.270 122.820 0.338 0.000 2.550 45 A HA 0.411 4.729 4.320 -0.003 0.000 0.295 45 A C -1.291 176.397 177.584 0.173 0.000 1.001 45 A CA -0.707 51.443 52.037 0.189 0.000 0.660 45 A CB 0.293 19.293 19.000 0.001 0.000 1.308 45 A HN 0.641 nan 8.150 nan 0.000 0.426 46 I N 0.864 121.464 120.570 0.049 0.000 2.710 46 I HA 0.158 4.326 4.170 -0.003 0.000 0.286 46 I C 0.550 176.696 176.117 0.048 0.000 1.181 46 I CA 1.030 62.361 61.300 0.052 0.000 1.430 46 I CB 0.644 38.651 38.000 0.012 0.000 1.367 46 I HN 0.811 nan 8.210 nan 0.000 0.577 47 D N 3.015 123.483 120.400 0.114 0.000 2.615 47 D HA 0.132 4.770 4.640 -0.003 0.000 0.274 47 D C -0.578 175.792 176.300 0.117 0.000 1.512 47 D CA 0.056 54.138 54.000 0.136 0.000 0.803 47 D CB 0.620 41.610 40.800 0.315 0.000 1.182 47 D HN 0.364 nan 8.370 nan 0.000 0.473 48 S N 0.076 115.831 115.700 0.091 0.000 2.550 48 S HA 0.383 4.851 4.470 -0.003 0.000 0.274 48 S C -1.789 172.849 174.600 0.062 0.000 1.110 48 S CA -0.553 57.692 58.200 0.075 0.000 1.013 48 S CB 0.649 63.899 63.200 0.083 0.000 1.152 48 S HN -0.066 nan 8.310 nan 0.000 0.450 49 V N 4.720 124.663 119.914 0.048 0.000 2.409 49 V HA 0.513 4.631 4.120 -0.003 0.000 0.291 49 V C 0.202 176.315 176.094 0.032 0.000 1.020 49 V CA -0.589 61.735 62.300 0.039 0.000 0.848 49 V CB 1.573 33.417 31.823 0.036 0.000 0.990 49 V HN 0.881 nan 8.190 nan 0.000 0.430 50 E N 3.674 123.893 120.200 0.031 0.000 2.206 50 E HA 0.303 4.651 4.350 -0.003 0.000 0.244 50 E C -0.612 175.998 176.600 0.016 0.000 1.055 50 E CA -0.382 56.032 56.400 0.024 0.000 0.970 50 E CB 0.955 30.672 29.700 0.029 0.000 1.256 50 E HN 0.602 nan 8.360 nan 0.000 0.456 51 V N 3.821 123.742 119.914 0.013 0.000 2.452 51 V HA -0.103 4.015 4.120 -0.003 0.000 0.286 51 V C 1.423 177.516 176.094 -0.001 0.000 0.995 51 V CA 0.818 63.121 62.300 0.005 0.000 1.116 51 V CB 0.656 32.482 31.823 0.005 0.000 0.954 51 V HN 0.706 nan 8.190 nan 0.000 0.473 52 E N 3.620 123.816 120.200 -0.006 0.000 2.075 52 E HA 0.007 4.355 4.350 -0.003 0.000 0.190 52 E C 0.218 176.805 176.600 -0.022 0.000 0.969 52 E CA 0.927 57.321 56.400 -0.010 0.000 0.815 52 E CB 0.533 30.227 29.700 -0.009 0.000 0.776 52 E HN 0.732 nan 8.360 nan 0.000 0.457 53 T N 0.223 114.757 114.554 -0.033 0.000 2.993 53 T HA 0.404 4.753 4.350 -0.003 0.000 0.312 53 T C -1.397 173.267 174.700 -0.061 0.000 1.115 53 T CA -0.875 61.194 62.100 -0.051 0.000 1.027 53 T CB 1.556 70.380 68.868 -0.073 0.000 1.116 53 T HN 0.226 nan 8.240 nan 0.000 0.464 54 N N 0.043 118.707 118.700 -0.061 0.000 2.452 54 N HA 0.462 5.200 4.740 -0.003 0.000 0.277 54 N C -0.298 175.176 175.510 -0.061 0.000 1.078 54 N CA -0.606 52.407 53.050 -0.061 0.000 0.947 54 N CB 1.664 40.128 38.487 -0.039 0.000 1.655 54 N HN 0.397 nan 8.380 nan 0.000 0.490 55 T N 0.176 114.687 114.554 -0.072 0.000 2.986 55 T HA 0.166 4.514 4.350 -0.003 0.000 0.264 55 T C 0.267 174.938 174.700 -0.049 0.000 0.964 55 T CA 0.187 62.250 62.100 -0.060 0.000 0.895 55 T CB -0.068 68.754 68.868 -0.077 0.000 1.163 55 T HN 0.633 nan 8.240 nan 0.000 0.517 56 T N 2.245 116.765 114.554 -0.057 0.000 2.576 56 T HA 0.034 4.382 4.350 -0.003 0.000 0.351 56 T C 1.719 176.392 174.700 -0.044 0.000 1.066 56 T CA 0.147 62.211 62.100 -0.059 0.000 1.046 56 T CB 0.325 69.144 68.868 -0.082 0.000 0.999 56 T HN 0.030 nan 8.240 nan 0.000 0.544 57 V N -0.838 119.045 119.914 -0.052 0.000 3.590 57 V HA 0.183 4.302 4.120 -0.003 0.000 0.265 57 V C 0.757 176.839 176.094 -0.020 0.000 1.239 57 V CA 0.249 62.532 62.300 -0.028 0.000 1.117 57 V CB -0.565 31.241 31.823 -0.028 0.000 0.818 57 V HN 0.525 nan 8.190 nan 0.000 0.451 58 L N 1.891 123.064 121.223 -0.084 0.000 2.305 58 L HA 0.597 4.935 4.340 -0.003 0.000 0.281 58 L C 0.601 177.490 176.870 0.031 0.000 1.085 58 L CA 0.285 55.051 54.840 -0.124 0.000 0.813 58 L CB 0.953 42.761 42.059 -0.419 0.000 1.157 58 L HN 0.280 nan 8.230 nan 0.000 0.436 59 A N 3.009 125.948 122.820 0.197 0.000 2.351 59 A HA 0.235 4.553 4.320 -0.003 0.000 0.257 59 A C 0.940 178.611 177.584 0.145 0.000 1.087 59 A CA -0.369 51.754 52.037 0.143 0.000 0.798 59 A CB 0.242 19.323 19.000 0.136 0.000 1.033 59 A HN 0.860 nan 8.150 nan 0.000 0.488 60 D N 1.008 121.455 120.400 0.079 0.000 2.633 60 D HA -0.308 4.330 4.640 -0.003 0.000 0.206 60 D C 1.818 178.178 176.300 0.100 0.000 1.055 60 D CA 2.356 56.394 54.000 0.064 0.000 0.903 60 D CB -0.171 40.652 40.800 0.038 0.000 1.115 60 D HN 0.838 nan 8.370 nan 0.000 0.479 61 E N 0.572 120.828 120.200 0.093 0.000 2.393 61 E HA -0.228 4.120 4.350 -0.003 0.000 0.201 61 E C 1.937 178.644 176.600 0.178 0.000 1.025 61 E CA 0.672 57.129 56.400 0.095 0.000 0.856 61 E CB -0.633 29.090 29.700 0.038 0.000 0.771 61 E HN 0.572 nan 8.360 nan 0.000 0.526 62 F N 1.204 121.172 119.950 0.030 0.000 2.037 62 F HA -0.081 4.444 4.527 -0.003 0.000 0.291 62 F C 2.431 178.264 175.800 0.055 0.000 1.137 62 F CA 0.764 58.794 58.000 0.049 0.000 1.178 62 F CB -0.044 38.969 39.000 0.023 0.000 0.995 62 F HN -0.144 nan 8.300 nan 0.000 0.472 63 I N 0.965 121.672 120.570 0.228 0.000 2.113 63 I HA -0.451 3.717 4.170 -0.003 0.000 0.242 63 I C 2.721 178.896 176.117 0.098 0.000 1.057 63 I CA 1.408 62.737 61.300 0.049 0.000 1.314 63 I CB -1.117 36.878 38.000 -0.009 0.000 1.022 63 I HN 0.342 nan 8.210 nan 0.000 0.408 64 A N 0.562 123.452 122.820 0.116 0.000 1.870 64 A HA -0.425 3.893 4.320 -0.003 0.000 0.219 64 A C 2.200 179.865 177.584 0.135 0.000 1.286 64 A CA 2.818 54.916 52.037 0.102 0.000 0.682 64 A CB -1.465 17.595 19.000 0.100 0.000 0.844 64 A HN 0.648 nan 8.150 nan 0.000 0.460 65 H N 0.462 119.576 119.070 0.074 0.000 2.325 65 H HA -0.204 4.350 4.556 -0.003 0.000 0.293 65 H C 2.176 177.529 175.328 0.042 0.000 1.106 65 H CA 2.562 58.645 56.048 0.060 0.000 1.247 65 H CB -0.284 29.525 29.762 0.078 0.000 1.359 65 H HN 0.572 nan 8.280 nan 0.000 0.488 66 R N 0.033 120.507 120.500 -0.044 0.000 2.082 66 R HA -0.126 4.212 4.340 -0.003 0.000 0.234 66 R C 2.738 178.959 176.300 -0.131 0.000 1.136 66 R CA 1.737 57.738 56.100 -0.165 0.000 0.935 66 R CB -0.807 29.455 30.300 -0.064 0.000 0.842 66 R HN 0.360 nan 8.270 nan 0.000 0.430 67 L N 0.492 121.681 121.223 -0.057 0.000 2.137 67 L HA -0.186 4.152 4.340 -0.003 0.000 0.213 67 L C 2.583 179.412 176.870 -0.068 0.000 1.085 67 L CA 1.603 56.416 54.840 -0.045 0.000 0.760 67 L CB -1.179 40.873 42.059 -0.012 0.000 0.893 67 L HN 0.434 nan 8.230 nan 0.000 0.434 68 G N 0.167 108.915 108.800 -0.087 0.000 2.404 68 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.215 68 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.215 68 G C 1.510 176.284 174.900 -0.211 0.000 1.174 68 G CA 0.321 45.336 45.100 -0.142 0.000 0.780 68 G HN 0.121 nan 8.290 nan 0.000 0.537 69 L N 1.158 122.238 121.223 -0.238 0.000 2.042 69 L HA 0.070 4.408 4.340 -0.003 0.000 0.210 69 L C 1.543 178.325 176.870 -0.147 0.000 1.076 69 L CA 0.501 55.202 54.840 -0.232 0.000 0.749 69 L CB -0.624 41.274 42.059 -0.268 0.000 0.893 69 L HN 0.162 nan 8.230 nan 0.000 0.432 70 I N 2.860 123.363 120.570 -0.112 0.000 2.978 70 I HA -0.084 4.084 4.170 -0.003 0.000 0.293 70 I C -1.660 174.431 176.117 -0.043 0.000 1.218 70 I CA -0.908 60.356 61.300 -0.060 0.000 1.393 70 I CB -0.323 37.653 38.000 -0.039 0.000 1.394 70 I HN 0.095 nan 8.210 nan 0.000 0.541 71 P HA 0.161 nan 4.420 nan 0.000 0.268 71 P C -0.866 176.446 177.300 0.019 0.000 1.205 71 P CA 0.102 63.200 63.100 -0.003 0.000 0.771 71 P CB 1.088 32.791 31.700 0.004 0.000 0.858 72 L N 1.048 122.293 121.223 0.035 0.000 2.333 72 L HA 0.414 4.752 4.340 -0.003 0.000 0.263 72 L C 0.414 177.318 176.870 0.057 0.000 1.014 72 L CA -1.262 53.607 54.840 0.048 0.000 0.820 72 L CB 1.670 43.756 42.059 0.044 0.000 1.352 72 L HN 0.265 nan 8.230 nan 0.000 0.421 73 Q N 1.087 120.929 119.800 0.070 0.000 2.337 73 Q HA 0.309 4.647 4.340 -0.003 0.000 0.270 73 Q C -0.612 175.417 176.000 0.048 0.000 1.002 73 Q CA 0.271 56.117 55.803 0.072 0.000 0.888 73 Q CB 0.873 29.682 28.738 0.119 0.000 1.222 73 Q HN 0.567 nan 8.270 nan 0.000 0.400 74 S N 3.161 118.884 115.700 0.038 0.000 2.680 74 S HA 0.209 4.678 4.470 -0.003 0.000 0.153 74 S C 0.110 174.716 174.600 0.011 0.000 1.224 74 S CA -0.564 57.648 58.200 0.020 0.000 1.197 74 S CB -0.320 62.895 63.200 0.025 0.000 1.634 74 S HN 0.799 nan 8.310 nan 0.000 0.422 75 M N 1.129 120.737 119.600 0.013 0.000 2.552 75 M HA 0.209 4.687 4.480 -0.003 0.000 0.264 75 M C 0.217 176.516 176.300 -0.002 0.000 1.159 75 M CA 1.223 56.528 55.300 0.008 0.000 1.176 75 M CB 0.323 32.931 32.600 0.013 0.000 1.327 75 M HN 0.257 nan 8.290 nan 0.000 0.481 76 D N 0.776 121.174 120.400 -0.003 0.000 2.339 76 D HA 0.021 4.659 4.640 -0.003 0.000 0.217 76 D C 1.803 178.086 176.300 -0.027 0.000 1.050 76 D CA 0.143 54.137 54.000 -0.010 0.000 0.856 76 D CB 0.152 40.950 40.800 -0.004 0.000 0.922 76 D HN 0.306 nan 8.370 nan 0.000 0.518 77 I N 1.782 122.330 120.570 -0.037 0.000 2.188 77 I HA -0.333 3.835 4.170 -0.003 0.000 0.246 77 I C 1.487 177.551 176.117 -0.089 0.000 1.033 77 I CA 1.580 62.836 61.300 -0.073 0.000 1.307 77 I CB -0.687 37.261 38.000 -0.086 0.000 1.005 77 I HN 0.155 nan 8.210 nan 0.000 0.421 78 E N 0.405 120.566 120.200 -0.064 0.000 2.453 78 E HA -0.194 4.154 4.350 -0.003 0.000 0.207 78 E C 0.943 177.522 176.600 -0.035 0.000 1.212 78 E CA 0.208 56.577 56.400 -0.051 0.000 0.959 78 E CB -0.326 29.357 29.700 -0.029 0.000 0.957 78 E HN 0.697 nan 8.360 nan 0.000 0.540 79 Q N -0.322 119.454 119.800 -0.040 0.000 1.986 79 Q HA 0.176 4.514 4.340 -0.003 0.000 0.225 79 Q C -0.637 175.348 176.000 -0.025 0.000 0.836 79 Q CA -0.293 55.497 55.803 -0.022 0.000 1.008 79 Q CB 0.210 28.941 28.738 -0.012 0.000 1.253 79 Q HN 0.028 nan 8.270 nan 0.000 0.415 80 L N 1.597 122.790 121.223 -0.050 0.000 2.442 80 L HA 0.481 4.819 4.340 -0.003 0.000 0.261 80 L C -0.634 176.197 176.870 -0.066 0.000 1.000 80 L CA -0.251 54.559 54.840 -0.050 0.000 0.882 80 L CB 1.497 43.516 42.059 -0.066 0.000 1.207 80 L HN 0.171 nan 8.230 nan 0.000 0.443 81 E N 3.028 123.224 120.200 -0.007 0.000 2.467 81 E HA -0.040 4.308 4.350 -0.003 0.000 0.264 81 E C -0.967 175.664 176.600 0.052 0.000 1.020 81 E CA 0.479 56.904 56.400 0.042 0.000 0.945 81 E CB 0.381 30.127 29.700 0.077 0.000 0.942 81 E HN 0.430 nan 8.360 nan 0.000 0.449 82 Y N 1.568 121.840 120.300 -0.048 0.000 2.526 82 Y HA -0.090 4.458 4.550 -0.003 0.000 0.330 82 Y C 1.749 177.620 175.900 -0.048 0.000 1.156 82 Y CA 0.232 58.291 58.100 -0.069 0.000 1.419 82 Y CB 0.721 39.123 38.460 -0.096 0.000 1.250 82 Y HN 0.557 nan 8.280 nan 0.000 0.540 83 S N 2.704 118.482 115.700 0.130 0.000 2.412 83 S HA -0.382 4.086 4.470 -0.003 0.000 0.246 83 S C 1.962 176.580 174.600 0.030 0.000 1.073 83 S CA 2.295 60.544 58.200 0.082 0.000 1.186 83 S CB -0.450 62.800 63.200 0.084 0.000 1.084 83 S HN 0.839 nan 8.310 nan 0.000 0.434 84 R N 1.304 121.808 120.500 0.007 0.000 2.388 84 R HA -0.123 4.215 4.340 -0.003 0.000 0.233 84 R C 0.612 176.842 176.300 -0.117 0.000 1.156 84 R CA 1.829 57.890 56.100 -0.064 0.000 1.036 84 R CB -0.426 29.816 30.300 -0.096 0.000 0.847 84 R HN 0.344 nan 8.270 nan 0.000 0.483 85 D N -0.368 119.981 120.400 -0.086 0.000 2.455 85 D HA 0.030 4.668 4.640 -0.003 0.000 0.228 85 D C 0.029 176.208 176.300 -0.201 0.000 1.070 85 D CA 0.023 53.932 54.000 -0.152 0.000 0.881 85 D CB -0.024 40.741 40.800 -0.059 0.000 1.087 85 D HN 0.214 nan 8.370 nan 0.000 0.498 86 C N 2.040 121.303 119.300 -0.061 0.000 2.651 86 C HA 0.095 4.553 4.460 -0.003 0.000 0.410 86 C C 1.472 176.456 174.990 -0.009 0.000 1.372 86 C CA -0.424 58.612 59.018 0.030 0.000 1.707 86 C CB -1.716 26.072 27.740 0.081 0.000 2.501 86 C HN 0.132 nan 8.230 nan 0.000 0.598 87 F N 4.152 124.118 119.950 0.026 0.000 2.706 87 F HA 0.038 4.562 4.527 -0.004 0.000 0.295 87 F C 1.820 177.635 175.800 0.026 0.000 1.228 87 F CA 0.202 58.215 58.000 0.021 0.000 1.474 87 F CB -1.099 37.911 39.000 0.016 0.000 1.120 87 F HN 0.755 nan 8.300 nan 0.000 0.605 88 C N -0.322 119.075 119.300 0.162 0.000 2.350 88 C HA 0.339 4.797 4.460 -0.003 0.000 0.348 88 C C 0.704 175.745 174.990 0.085 0.000 1.260 88 C CA -1.459 57.635 59.018 0.126 0.000 1.966 88 C CB 0.587 28.400 27.740 0.122 0.000 2.380 88 C HN 0.532 nan 8.230 nan 0.000 0.535 89 E N 2.731 122.974 120.200 0.072 0.000 2.175 89 E HA -0.034 4.314 4.350 -0.003 0.000 0.247 89 E C 0.236 176.852 176.600 0.026 0.000 1.259 89 E CA 1.080 57.504 56.400 0.040 0.000 0.969 89 E CB -0.345 29.376 29.700 0.036 0.000 1.051 89 E HN 0.948 nan 8.360 nan 0.000 0.448 90 D N 3.587 123.993 120.400 0.009 0.000 3.110 90 D HA -0.260 4.378 4.640 -0.003 0.000 0.214 90 D C -0.684 175.598 176.300 -0.030 0.000 1.112 90 D CA 1.915 55.886 54.000 -0.048 0.000 0.927 90 D CB -2.013 38.720 40.800 -0.112 0.000 1.095 90 D HN 1.100 nan 8.370 nan 0.000 0.429 91 H N -3.139 115.948 119.070 0.029 0.000 4.000 91 H HA 0.141 4.697 4.556 -0.000 0.000 0.503 91 H C -0.989 174.358 175.328 0.032 0.000 1.624 91 H CA -0.998 55.069 56.048 0.032 0.000 1.915 91 H CB -1.120 28.661 29.762 0.033 0.000 3.034 91 H HN 0.791 nan 8.280 nan 0.000 0.528 92 C N 2.031 121.377 119.300 0.077 0.000 3.312 92 C HA 0.310 4.768 4.460 -0.003 0.000 0.332 92 C C 1.344 176.292 174.990 -0.071 0.000 1.340 92 C CA -0.183 58.817 59.018 -0.031 0.000 1.265 92 C CB 1.472 29.239 27.740 0.045 0.000 1.563 92 C HN 0.987 nan 8.230 nan 0.000 0.471 93 D N 0.190 120.543 120.400 -0.078 0.000 2.292 93 D HA -0.230 4.408 4.640 -0.003 0.000 0.205 93 D C 1.451 177.732 176.300 -0.032 0.000 0.994 93 D CA 1.822 55.784 54.000 -0.063 0.000 0.897 93 D CB 0.041 40.816 40.800 -0.043 0.000 0.907 93 D HN 0.700 nan 8.370 nan 0.000 0.467 94 K N 0.280 120.676 120.400 -0.007 0.000 2.444 94 K HA -0.011 4.308 4.320 -0.003 0.000 0.193 94 K C 1.332 177.942 176.600 0.017 0.000 1.024 94 K CA 0.459 56.753 56.287 0.012 0.000 1.077 94 K CB 0.223 32.745 32.500 0.036 0.000 0.833 94 K HN 0.335 nan 8.250 nan 0.000 0.517 95 C N -2.411 116.895 119.300 0.009 0.000 4.150 95 C HA 0.359 4.817 4.460 -0.003 0.000 0.330 95 C C -0.147 174.848 174.990 0.008 0.000 1.905 95 C CA -0.303 58.725 59.018 0.018 0.000 1.724 95 C CB -0.453 27.320 27.740 0.055 0.000 3.096 95 C HN 0.153 nan 8.230 nan 0.000 0.601 96 S N -0.058 115.628 115.700 -0.023 0.000 2.579 96 S HA 0.831 5.299 4.470 -0.003 0.000 0.272 96 S C -1.371 173.188 174.600 -0.069 0.000 1.141 96 S CA -0.435 57.746 58.200 -0.032 0.000 0.843 96 S CB 1.665 64.843 63.200 -0.036 0.000 1.122 96 S HN 0.544 nan 8.310 nan 0.000 0.468 97 V N 1.401 121.289 119.914 -0.043 0.000 2.604 97 V HA 0.646 4.764 4.120 -0.003 0.000 0.305 97 V C -0.720 175.347 176.094 -0.044 0.000 1.043 97 V CA -0.661 61.606 62.300 -0.055 0.000 0.888 97 V CB 1.779 33.575 31.823 -0.045 0.000 0.995 97 V HN 0.854 nan 8.190 nan 0.000 0.429 98 V N 5.844 125.723 119.914 -0.058 0.000 2.417 98 V HA 0.558 4.676 4.120 -0.003 0.000 0.291 98 V C -0.314 175.765 176.094 -0.024 0.000 1.024 98 V CA -0.489 61.792 62.300 -0.032 0.000 0.861 98 V CB 1.567 33.365 31.823 -0.042 0.000 0.985 98 V HN 0.603 nan 8.190 nan 0.000 0.436 99 L N 3.661 124.882 121.223 -0.004 0.000 2.354 99 L HA 0.733 5.072 4.340 -0.003 0.000 0.269 99 L C -0.066 176.810 176.870 0.009 0.000 1.005 99 L CA -0.380 54.457 54.840 -0.004 0.000 0.819 99 L CB 2.464 44.522 42.059 -0.003 0.000 1.311 99 L HN 0.563 nan 8.230 nan 0.000 0.423 100 T N 2.323 116.883 114.554 0.009 0.000 2.950 100 T HA 0.736 5.084 4.350 -0.003 0.000 0.288 100 T C -1.109 173.600 174.700 0.016 0.000 1.035 100 T CA -0.558 61.550 62.100 0.014 0.000 1.028 100 T CB 2.418 71.295 68.868 0.015 0.000 1.109 100 T HN 0.253 nan 8.240 nan 0.000 0.514 101 L N 1.955 123.186 121.223 0.014 0.000 2.516 101 L HA 0.462 4.800 4.340 -0.003 0.000 0.267 101 L C -1.472 175.404 176.870 0.009 0.000 0.957 101 L CA -0.228 54.619 54.840 0.013 0.000 0.860 101 L CB 1.891 43.953 42.059 0.006 0.000 1.265 101 L HN 0.683 nan 8.230 nan 0.000 0.403 102 Q N 3.284 123.095 119.800 0.019 0.000 2.331 102 Q HA 0.942 5.280 4.340 -0.003 0.000 0.272 102 Q C -1.372 174.650 176.000 0.037 0.000 1.062 102 Q CA -0.867 54.948 55.803 0.021 0.000 0.806 102 Q CB 2.773 31.532 28.738 0.035 0.000 1.312 102 Q HN 0.800 nan 8.270 nan 0.000 0.431 103 A N 2.237 125.075 122.820 0.029 0.000 2.587 103 A HA 0.899 5.217 4.320 -0.003 0.000 0.293 103 A C -2.017 175.625 177.584 0.097 0.000 1.087 103 A CA -0.498 51.576 52.037 0.061 0.000 0.692 103 A CB 1.557 20.568 19.000 0.019 0.000 1.291 103 A HN 0.690 nan 8.150 nan 0.000 0.407 104 F N 0.160 120.107 119.950 -0.005 0.000 2.628 104 F HA 0.535 5.060 4.527 -0.002 0.000 0.309 104 F C 0.735 176.531 175.800 -0.007 0.000 1.108 104 F CA -0.567 57.430 58.000 -0.006 0.000 0.971 104 F CB 2.014 41.013 39.000 -0.001 0.000 1.279 104 F HN 0.838 nan 8.300 nan 0.000 0.441 105 G N 3.117 112.245 108.800 0.547 0.000 3.213 105 G HA2 0.125 4.084 3.960 -0.003 0.000 0.263 105 G HA3 0.125 4.084 3.960 -0.003 0.000 0.263 105 G C 0.296 175.286 174.900 0.149 0.000 0.829 105 G CA -0.031 45.223 45.100 0.257 0.000 1.983 105 G HN 0.824 nan 8.290 nan 0.000 0.616 106 E N 1.302 121.526 120.200 0.040 0.000 2.021 106 E HA -0.057 4.291 4.350 -0.003 0.000 0.189 106 E C 2.039 178.622 176.600 -0.030 0.000 0.980 106 E CA 0.670 57.019 56.400 -0.085 0.000 0.803 106 E CB 0.044 29.674 29.700 -0.117 0.000 0.766 106 E HN 0.466 nan 8.360 nan 0.000 0.449 107 S N 1.122 116.820 115.700 -0.002 0.000 2.575 107 S HA -0.075 4.393 4.470 -0.003 0.000 0.295 107 S C 0.615 175.220 174.600 0.009 0.000 1.267 107 S CA -0.076 58.127 58.200 0.004 0.000 1.074 107 S CB 0.923 64.133 63.200 0.015 0.000 0.829 107 S HN 0.239 nan 8.310 nan 0.000 0.497 108 E N 1.928 122.130 120.200 0.002 0.000 2.405 108 E HA -0.015 4.333 4.350 -0.003 0.000 0.194 108 E C -0.087 176.518 176.600 0.008 0.000 1.149 108 E CA 0.272 56.675 56.400 0.005 0.000 0.933 108 E CB -0.352 29.349 29.700 0.000 0.000 1.028 108 E HN 0.835 nan 8.360 nan 0.000 0.487 109 S N -0.904 114.803 115.700 0.011 0.000 2.777 109 S HA 0.087 4.555 4.470 -0.003 0.000 0.140 109 S C -0.517 174.089 174.600 0.011 0.000 1.233 109 S CA -0.713 57.493 58.200 0.010 0.000 1.157 109 S CB 0.399 63.605 63.200 0.009 0.000 1.600 109 S HN 0.004 nan 8.310 nan 0.000 0.432 110 T N 1.707 116.266 114.554 0.009 0.000 0.673 110 T HA -0.138 4.210 4.350 -0.003 0.000 0.759 110 T C -0.058 174.646 174.700 0.006 0.000 0.990 110 T CA 1.100 63.201 62.100 0.002 0.000 4.006 110 T CB -1.019 67.845 68.868 -0.006 0.000 2.263 110 T HN 0.818 nan 8.240 nan 0.000 0.391 111 T N 5.854 120.410 114.554 0.003 0.000 2.794 111 T HA 0.398 4.746 4.350 -0.003 0.000 0.280 111 T C 0.560 175.236 174.700 -0.039 0.000 0.987 111 T CA -0.791 61.315 62.100 0.010 0.000 0.993 111 T CB 0.862 69.751 68.868 0.034 0.000 0.939 111 T HN 0.568 nan 8.240 nan 0.000 0.449 112 N N 1.442 120.112 118.700 -0.051 0.000 2.479 112 N HA 0.425 5.163 4.740 -0.003 0.000 0.285 112 N C -0.909 174.431 175.510 -0.283 0.000 1.075 112 N CA -0.605 52.285 53.050 -0.266 0.000 0.967 112 N CB 1.524 39.718 38.487 -0.489 0.000 1.137 112 N HN 0.243 nan 8.380 nan 0.000 0.472 113 V N 3.743 123.440 119.914 -0.361 0.000 2.294 113 V HA 0.260 4.378 4.120 -0.003 0.000 0.272 113 V C -0.816 175.121 176.094 -0.262 0.000 1.027 113 V CA -0.476 61.705 62.300 -0.197 0.000 0.823 113 V CB -0.804 30.939 31.823 -0.133 0.000 1.030 113 V HN 0.547 nan 8.190 nan 0.000 0.457 114 Y N 1.793 122.086 120.300 -0.013 0.000 2.534 114 Y HA 0.281 4.830 4.550 -0.003 0.000 0.329 114 Y C 1.805 177.700 175.900 -0.009 0.000 1.154 114 Y CA -0.303 57.789 58.100 -0.014 0.000 1.192 114 Y CB 1.560 40.015 38.460 -0.009 0.000 1.275 114 Y HN 0.600 nan 8.280 nan 0.000 0.491 115 S N 0.127 115.927 115.700 0.167 0.000 2.465 115 S HA -0.255 4.214 4.470 -0.003 0.000 0.241 115 S C 1.507 176.160 174.600 0.088 0.000 1.000 115 S CA 1.522 59.776 58.200 0.090 0.000 0.964 115 S CB -0.539 62.699 63.200 0.065 0.000 0.763 115 S HN 0.817 nan 8.310 nan 0.000 0.512 116 K N 1.048 121.510 120.400 0.104 0.000 2.288 116 K HA -0.013 4.305 4.320 -0.003 0.000 0.201 116 K C 0.821 177.464 176.600 0.073 0.000 1.048 116 K CA 1.310 57.638 56.287 0.067 0.000 0.956 116 K CB -0.267 32.247 32.500 0.023 0.000 0.746 116 K HN 0.194 nan 8.250 nan 0.000 0.461 117 D N 1.278 121.734 120.400 0.093 0.000 2.378 117 D HA 0.040 4.678 4.640 -0.003 0.000 0.227 117 D C 0.391 176.724 176.300 0.056 0.000 1.012 117 D CA 0.379 54.424 54.000 0.076 0.000 0.905 117 D CB 0.067 40.918 40.800 0.085 0.000 0.895 117 D HN 0.264 nan 8.370 nan 0.000 0.532 118 L N 0.621 121.877 121.223 0.054 0.000 2.436 118 L HA 0.192 4.530 4.340 -0.003 0.000 0.265 118 L C 0.088 176.983 176.870 0.040 0.000 1.168 118 L CA -0.301 54.563 54.840 0.040 0.000 0.815 118 L CB 1.359 43.440 42.059 0.036 0.000 1.109 118 L HN -0.292 nan 8.230 nan 0.000 0.462 119 V N 3.417 123.346 119.914 0.025 0.000 2.638 119 V HA 0.398 4.516 4.120 -0.003 0.000 0.306 119 V C -0.014 176.077 176.094 -0.005 0.000 1.052 119 V CA -0.519 61.793 62.300 0.020 0.000 0.885 119 V CB 2.007 33.844 31.823 0.022 0.000 0.999 119 V HN 0.478 nan 8.190 nan 0.000 0.424 120 I N 4.091 124.647 120.570 -0.024 0.000 2.371 120 I HA 0.259 4.427 4.170 -0.003 0.000 0.290 120 I C 0.560 176.657 176.117 -0.033 0.000 1.028 120 I CA -0.016 61.249 61.300 -0.059 0.000 1.345 120 I CB 1.731 39.653 38.000 -0.129 0.000 1.407 120 I HN 0.456 nan 8.210 nan 0.000 0.501 121 V N 3.508 123.402 119.914 -0.032 0.000 3.432 121 V HA 0.048 4.167 4.120 -0.003 0.000 0.298 121 V C 0.661 176.737 176.094 -0.030 0.000 1.464 121 V CA -0.089 62.198 62.300 -0.021 0.000 1.046 121 V CB 0.089 31.907 31.823 -0.009 0.000 0.887 121 V HN 0.800 nan 8.190 nan 0.000 0.441 122 S N 0.336 116.007 115.700 -0.047 0.000 2.687 122 S HA 0.476 4.945 4.470 -0.003 0.000 0.283 122 S C -0.300 174.271 174.600 -0.048 0.000 1.170 122 S CA -0.500 57.665 58.200 -0.058 0.000 1.008 122 S CB 1.444 64.592 63.200 -0.087 0.000 1.026 122 S HN 0.331 nan 8.310 nan 0.000 0.541 123 N N 0.142 118.817 118.700 -0.041 0.000 2.475 123 N HA 0.164 4.902 4.740 -0.003 0.000 0.267 123 N C 0.522 176.012 175.510 -0.034 0.000 1.169 123 N CA -0.211 52.822 53.050 -0.029 0.000 0.947 123 N CB 0.111 38.585 38.487 -0.021 0.000 1.061 123 N HN 0.672 nan 8.380 nan 0.000 0.466 124 L N 2.997 124.203 121.223 -0.028 0.000 2.341 124 L HA 0.072 4.410 4.340 -0.003 0.000 0.214 124 L C 0.722 177.583 176.870 -0.015 0.000 1.115 124 L CA 0.186 55.008 54.840 -0.029 0.000 0.820 124 L CB -0.154 41.892 42.059 -0.021 0.000 0.944 124 L HN 0.702 nan 8.230 nan 0.000 0.452 125 M N -0.332 119.262 119.600 -0.009 0.000 2.872 125 M HA -0.158 4.320 4.480 -0.003 0.000 0.200 125 M C 0.797 177.097 176.300 0.001 0.000 0.582 125 M CA 0.974 56.271 55.300 -0.004 0.000 0.706 125 M CB -2.732 29.864 32.600 -0.007 0.000 2.560 125 M HN 0.453 nan 8.290 nan 0.000 0.476 126 G N 2.222 111.026 108.800 0.006 0.000 2.392 126 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.256 126 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.256 126 G C 0.003 174.911 174.900 0.014 0.000 0.920 126 G CA 0.646 45.754 45.100 0.013 0.000 1.316 126 G HN 1.041 nan 8.290 nan 0.000 0.416 127 R N -0.134 120.378 120.500 0.020 0.000 2.633 127 R HA 0.347 4.686 4.340 -0.003 0.000 0.255 127 R C -0.825 175.496 176.300 0.035 0.000 1.106 127 R CA -1.264 54.847 56.100 0.019 0.000 0.959 127 R CB 0.569 30.872 30.300 0.006 0.000 1.259 127 R HN 0.085 nan 8.270 nan 0.000 0.453 128 N N 2.587 121.311 118.700 0.040 0.000 2.429 128 N HA 0.267 5.005 4.740 -0.003 0.000 0.271 128 N C -0.621 174.920 175.510 0.052 0.000 1.272 128 N CA 0.637 53.727 53.050 0.066 0.000 0.921 128 N CB 0.292 38.807 38.487 0.047 0.000 1.128 128 N HN 0.591 nan 8.380 nan 0.000 0.481 129 I N -0.300 120.309 120.570 0.065 0.000 2.768 129 I HA 0.167 4.335 4.170 -0.003 0.000 0.298 129 I C 0.623 176.718 176.117 -0.037 0.000 1.672 129 I CA -0.370 60.941 61.300 0.018 0.000 0.962 129 I CB 1.250 39.244 38.000 -0.011 0.000 1.409 129 I HN 0.552 nan 8.210 nan 0.000 0.549 130 G N 2.962 111.741 108.800 -0.035 0.000 2.212 130 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.267 130 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.267 130 G C 0.012 174.829 174.900 -0.138 0.000 1.002 130 G CA 0.439 45.489 45.100 -0.083 0.000 0.729 130 G HN 0.689 nan 8.290 nan 0.000 0.517 131 H N 0.568 119.645 119.070 0.011 0.000 2.594 131 H HA 0.323 4.877 4.556 -0.002 0.000 0.304 131 H C -2.260 173.075 175.328 0.011 0.000 1.068 131 H CA -2.093 53.960 56.048 0.009 0.000 1.308 131 H CB 1.347 31.112 29.762 0.006 0.000 1.409 131 H HN 0.039 nan 8.280 nan 0.000 0.460 132 P HA -0.071 nan 4.420 nan 0.000 0.253 132 P C 0.277 177.625 177.300 0.081 0.000 1.170 132 P CA 0.521 63.676 63.100 0.091 0.000 0.806 132 P CB -0.064 31.686 31.700 0.084 0.000 0.775 133 I N 5.031 125.636 120.570 0.059 0.000 2.556 133 I HA 0.108 4.276 4.170 -0.003 0.000 0.284 133 I C 0.831 176.962 176.117 0.023 0.000 1.114 133 I CA 0.254 61.578 61.300 0.039 0.000 1.418 133 I CB 0.214 38.234 38.000 0.034 0.000 1.394 133 I HN 0.184 nan 8.210 nan 0.000 0.552 134 I N 6.307 126.883 120.570 0.010 0.000 2.569 134 I HA 0.283 4.451 4.170 -0.003 0.000 0.296 134 I C 0.142 176.255 176.117 -0.006 0.000 1.028 134 I CA -0.362 60.938 61.300 -0.001 0.000 1.082 134 I CB 1.925 39.917 38.000 -0.013 0.000 1.264 134 I HN 0.640 nan 8.210 nan 0.000 0.429 135 Q N 1.669 121.466 119.800 -0.006 0.000 2.036 135 Q HA 0.090 4.428 4.340 -0.003 0.000 0.208 135 Q C -0.459 175.535 176.000 -0.009 0.000 0.770 135 Q CA -0.276 55.524 55.803 -0.006 0.000 0.992 135 Q CB 1.226 29.965 28.738 0.002 0.000 1.209 135 Q HN 0.602 nan 8.270 nan 0.000 0.445 136 D N 1.858 122.249 120.400 -0.016 0.000 2.424 136 D HA -0.034 4.605 4.640 -0.003 0.000 0.244 136 D C 0.835 177.116 176.300 -0.032 0.000 1.134 136 D CA 0.465 54.451 54.000 -0.023 0.000 0.881 136 D CB 1.241 42.018 40.800 -0.037 0.000 1.191 136 D HN 0.033 nan 8.370 nan 0.000 0.445 137 K N 3.372 123.756 120.400 -0.027 0.000 1.988 137 K HA -0.287 4.032 4.320 -0.003 0.000 0.221 137 K C 1.484 178.058 176.600 -0.042 0.000 1.053 137 K CA 1.853 58.123 56.287 -0.028 0.000 0.959 137 K CB -0.076 32.411 32.500 -0.021 0.000 0.728 137 K HN 0.410 nan 8.250 nan 0.000 0.447 138 E N -0.962 119.204 120.200 -0.056 0.000 2.065 138 E HA -0.145 4.204 4.350 -0.003 0.000 0.201 138 E C 0.865 177.412 176.600 -0.088 0.000 1.016 138 E CA 1.873 58.228 56.400 -0.075 0.000 0.818 138 E CB -0.179 29.459 29.700 -0.104 0.000 0.749 138 E HN 0.737 nan 8.360 nan 0.000 0.453 139 G N -0.109 108.629 108.800 -0.104 0.000 2.338 139 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.115 139 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.115 139 G C -0.099 174.717 174.900 -0.140 0.000 1.053 139 G CA 0.072 45.114 45.100 -0.098 0.000 0.733 139 G HN 0.321 nan 8.290 nan 0.000 0.482 140 N N -0.044 118.535 118.700 -0.202 0.000 2.081 140 N HA 0.232 4.970 4.740 -0.003 0.000 0.230 140 N C 1.078 176.494 175.510 -0.157 0.000 1.351 140 N CA 0.162 53.032 53.050 -0.301 0.000 0.840 140 N CB 0.939 38.959 38.487 -0.777 0.000 1.189 140 N HN 1.089 nan 8.380 nan 0.000 0.503 141 G N 1.836 110.597 108.800 -0.065 0.000 3.031 141 G HA2 -0.075 3.884 3.960 -0.003 0.000 0.242 141 G HA3 -0.075 3.884 3.960 -0.003 0.000 0.242 141 G C 0.435 175.406 174.900 0.117 0.000 0.566 141 G CA 0.630 45.746 45.100 0.027 0.000 1.127 141 G HN 0.494 nan 8.290 nan 0.000 0.280 142 V N 1.443 121.421 119.914 0.107 0.000 3.927 142 V HA -0.211 3.907 4.120 -0.003 0.000 0.495 142 V C 0.508 176.680 176.094 0.130 0.000 0.682 142 V CA 0.785 63.139 62.300 0.090 0.000 1.978 142 V CB -0.990 30.858 31.823 0.041 0.000 2.375 142 V HN 1.481 nan 8.190 nan 0.000 0.506 143 L N 6.667 127.936 121.223 0.077 0.000 2.363 143 L HA 0.385 4.723 4.340 -0.003 0.000 0.286 143 L C 1.008 177.794 176.870 -0.140 0.000 1.106 143 L CA 0.392 55.178 54.840 -0.090 0.000 0.859 143 L CB 0.284 42.266 42.059 -0.129 0.000 1.223 143 L HN 0.555 nan 8.230 nan 0.000 0.446 144 I N 3.536 124.015 120.570 -0.152 0.000 2.142 144 I HA -0.155 4.013 4.170 -0.003 0.000 0.240 144 I C 0.876 176.879 176.117 -0.190 0.000 1.078 144 I CA 1.596 62.812 61.300 -0.140 0.000 1.343 144 I CB 0.022 37.959 38.000 -0.104 0.000 1.046 144 I HN 0.845 nan 8.210 nan 0.000 0.405 145 C N -0.940 118.227 119.300 -0.221 0.000 3.068 145 C HA 0.336 4.794 4.460 -0.003 0.000 0.344 145 C C -1.209 173.656 174.990 -0.207 0.000 1.223 145 C CA -1.381 57.504 59.018 -0.221 0.000 1.153 145 C CB 0.792 28.398 27.740 -0.223 0.000 1.396 145 C HN 0.208 nan 8.230 nan 0.000 0.485 146 K N 1.797 122.092 120.400 -0.176 0.000 2.211 146 K HA 0.975 5.293 4.320 -0.003 0.000 0.237 146 K C -0.734 175.807 176.600 -0.098 0.000 1.002 146 K CA -0.610 55.595 56.287 -0.137 0.000 0.885 146 K CB 1.535 33.965 32.500 -0.118 0.000 1.136 146 K HN 0.936 nan 8.250 nan 0.000 0.448 147 L N -2.825 118.359 121.223 -0.064 0.000 2.653 147 L HA 0.543 4.881 4.340 -0.003 0.000 0.257 147 L C -0.280 176.583 176.870 -0.011 0.000 0.969 147 L CA -1.281 53.535 54.840 -0.039 0.000 0.869 147 L CB 1.732 43.768 42.059 -0.038 0.000 1.439 147 L HN 0.515 nan 8.230 nan 0.000 0.414 148 R N 0.653 121.152 120.500 -0.001 0.000 1.177 148 R HA 0.360 4.698 4.340 -0.003 0.000 0.084 148 R C 1.153 177.478 176.300 0.041 0.000 1.117 148 R CA -0.197 55.912 56.100 0.015 0.000 2.033 148 R CB 0.161 30.466 30.300 0.008 0.000 0.945 148 R HN 0.785 nan 8.270 nan 0.000 0.717 149 K N -0.579 119.846 120.400 0.042 0.000 2.073 149 K HA -0.150 4.168 4.320 -0.003 0.000 0.229 149 K C 1.041 177.713 176.600 0.120 0.000 0.937 149 K CA 1.804 58.128 56.287 0.062 0.000 1.071 149 K CB -0.811 31.718 32.500 0.048 0.000 0.679 149 K HN 0.595 nan 8.250 nan 0.000 0.575 150 G N 1.662 110.539 108.800 0.129 0.000 4.464 150 G HA2 0.120 4.078 3.960 -0.003 0.000 0.297 150 G HA3 0.120 4.078 3.960 -0.003 0.000 0.297 150 G C -0.686 174.246 174.900 0.053 0.000 1.342 150 G CA -0.242 44.992 45.100 0.223 0.000 1.335 150 G HN 0.243 nan 8.290 nan 0.000 0.609 151 Q N 0.598 120.412 119.800 0.023 0.000 2.278 151 Q HA 0.341 4.679 4.340 -0.003 0.000 0.257 151 Q C -0.505 175.395 176.000 -0.166 0.000 0.928 151 Q CA -0.203 55.559 55.803 -0.067 0.000 0.932 151 Q CB 2.499 31.217 28.738 -0.034 0.000 1.221 151 Q HN 0.601 nan 8.270 nan 0.000 0.434 152 E N 2.136 122.182 120.200 -0.258 0.000 2.303 152 E HA 0.626 4.974 4.350 -0.003 0.000 0.254 152 E C -1.577 174.916 176.600 -0.178 0.000 0.979 152 E CA -0.917 55.282 56.400 -0.334 0.000 0.843 152 E CB 1.238 30.633 29.700 -0.509 0.000 1.245 152 E HN 0.308 nan 8.360 nan 0.000 0.413 153 L N 1.977 123.113 121.223 -0.146 0.000 2.740 153 L HA 0.304 4.642 4.340 -0.003 0.000 0.250 153 L C -1.868 174.965 176.870 -0.062 0.000 0.997 153 L CA 0.017 54.804 54.840 -0.088 0.000 0.968 153 L CB 0.830 42.847 42.059 -0.070 0.000 1.248 153 L HN 0.382 nan 8.230 nan 0.000 0.476 154 K N 4.833 125.199 120.400 -0.057 0.000 2.263 154 K HA 0.676 4.994 4.320 -0.003 0.000 0.272 154 K C -0.646 175.944 176.600 -0.018 0.000 1.033 154 K CA -0.513 55.755 56.287 -0.032 0.000 0.884 154 K CB 1.762 34.243 32.500 -0.032 0.000 1.107 154 K HN 0.474 nan 8.250 nan 0.000 0.460 155 L N 0.709 121.928 121.223 -0.007 0.000 2.777 155 L HA 0.610 4.949 4.340 -0.003 0.000 0.241 155 L C -0.187 176.689 176.870 0.011 0.000 1.854 155 L CA -0.879 53.962 54.840 0.002 0.000 2.070 155 L CB 1.673 43.734 42.059 0.003 0.000 2.441 155 L HN 0.539 nan 8.230 nan 0.000 0.587 156 T N -0.060 114.505 114.554 0.018 0.000 3.758 156 T HA 0.155 4.503 4.350 -0.003 0.000 0.443 156 T C -1.326 173.396 174.700 0.036 0.000 1.245 156 T CA -0.704 61.412 62.100 0.027 0.000 1.066 156 T CB 0.270 69.158 68.868 0.033 0.000 1.371 156 T HN 0.546 nan 8.240 nan 0.000 0.434 157 C N 2.602 121.925 119.300 0.038 0.000 2.719 157 C HA 0.985 5.443 4.460 -0.003 0.000 0.327 157 C C -0.223 174.807 174.990 0.066 0.000 1.238 157 C CA -0.749 58.298 59.018 0.049 0.000 1.727 157 C CB 1.631 29.392 27.740 0.035 0.000 2.256 157 C HN 0.792 nan 8.230 nan 0.000 0.489 158 V N 1.383 121.351 119.914 0.091 0.000 2.569 158 V HA 0.734 4.852 4.120 -0.003 0.000 0.301 158 V C 0.072 176.238 176.094 0.120 0.000 1.044 158 V CA -0.266 62.106 62.300 0.119 0.000 0.874 158 V CB 1.255 33.209 31.823 0.218 0.000 1.002 158 V HN 1.141 nan 8.190 nan 0.000 0.424 159 A N 4.938 127.816 122.820 0.097 0.000 2.306 159 A HA 0.958 5.276 4.320 -0.003 0.000 0.330 159 A C -0.255 177.414 177.584 0.143 0.000 1.146 159 A CA -0.558 51.556 52.037 0.129 0.000 0.827 159 A CB 1.305 20.361 19.000 0.093 0.000 1.178 159 A HN 0.853 nan 8.150 nan 0.000 0.490 160 K N 0.255 120.782 120.400 0.211 0.000 2.283 160 K HA 0.390 4.708 4.320 -0.003 0.000 0.257 160 K C 0.088 176.715 176.600 0.044 0.000 1.066 160 K CA -0.917 55.448 56.287 0.130 0.000 0.891 160 K CB 1.603 34.200 32.500 0.161 0.000 1.438 160 K HN 0.635 nan 8.250 nan 0.000 0.464 161 K N 0.190 120.490 120.400 -0.167 0.000 2.592 161 K HA 0.212 4.530 4.320 -0.003 0.000 0.241 161 K C -0.030 176.055 176.600 -0.859 0.000 1.108 161 K CA 1.557 57.572 56.287 -0.453 0.000 1.213 161 K CB -0.414 31.604 32.500 -0.803 0.000 1.607 161 K HN 0.789 nan 8.250 nan 0.000 0.509 162 G N -0.112 108.110 108.800 -0.964 0.000 2.675 162 G HA2 -0.015 3.944 3.960 -0.003 0.000 0.686 162 G HA3 -0.015 3.944 3.960 -0.003 0.000 0.686 162 G C -0.768 173.464 174.900 -1.114 0.000 1.215 162 G CA -0.309 43.777 45.100 -1.690 0.000 0.777 162 G HN 0.722 nan 8.290 nan 0.000 0.638 163 I N -1.794 118.524 120.570 -0.419 0.000 3.074 163 I HA 0.788 4.956 4.170 -0.003 0.000 0.310 163 I C 1.163 177.469 176.117 0.315 0.000 1.153 163 I CA -0.901 60.436 61.300 0.060 0.000 0.993 163 I CB 1.554 39.572 38.000 0.030 0.000 1.237 163 I HN 1.545 nan 8.210 nan 0.000 0.443 164 A N 2.257 125.241 122.820 0.274 0.000 2.298 164 A HA -0.155 4.163 4.320 -0.003 0.000 0.215 164 A C 1.944 179.651 177.584 0.205 0.000 1.193 164 A CA 1.681 53.864 52.037 0.242 0.000 0.697 164 A CB -0.728 18.363 19.000 0.153 0.000 0.774 164 A HN 0.834 nan 8.150 nan 0.000 0.492 165 K N -1.027 119.483 120.400 0.182 0.000 2.078 165 K HA 0.014 4.333 4.320 -0.003 0.000 0.203 165 K C 1.840 178.549 176.600 0.181 0.000 1.043 165 K CA 0.820 57.188 56.287 0.134 0.000 0.960 165 K CB -0.077 32.472 32.500 0.081 0.000 0.761 165 K HN 0.471 nan 8.250 nan 0.000 0.448 166 E N -0.219 120.127 120.200 0.243 0.000 2.409 166 E HA -0.101 4.247 4.350 -0.003 0.000 0.198 166 E C -0.370 176.504 176.600 0.456 0.000 1.024 166 E CA 0.862 57.455 56.400 0.321 0.000 0.861 166 E CB 0.140 30.052 29.700 0.353 0.000 0.788 166 E HN 0.280 nan 8.360 nan 0.000 0.521 167 H N -4.250 115.024 119.070 0.340 0.000 2.898 167 H HA 0.131 4.686 4.556 -0.003 0.000 0.259 167 H C -0.264 175.167 175.328 0.170 0.000 1.324 167 H CA 0.048 56.202 56.048 0.177 0.000 1.474 167 H CB 0.400 30.158 29.762 -0.007 0.000 1.873 167 H HN -0.072 nan 8.280 nan 0.000 0.482 168 A N 2.858 125.791 122.820 0.189 0.000 1.930 168 A HA -0.108 4.211 4.320 -0.003 0.000 0.215 168 A C 1.963 179.438 177.584 -0.181 0.000 1.176 168 A CA 1.261 53.306 52.037 0.012 0.000 0.632 168 A CB -0.565 18.448 19.000 0.021 0.000 0.819 168 A HN 0.693 nan 8.150 nan 0.000 0.445 169 K N -1.479 118.549 120.400 -0.620 0.000 2.448 169 K HA -0.225 4.093 4.320 -0.003 0.000 0.200 169 K C 1.447 177.810 176.600 -0.394 0.000 1.045 169 K CA 1.690 57.623 56.287 -0.591 0.000 0.933 169 K CB -0.267 31.709 32.500 -0.873 0.000 0.755 169 K HN 0.655 nan 8.250 nan 0.000 0.481 170 W N 1.637 122.890 121.300 -0.078 0.000 2.678 170 W HA 0.261 4.918 4.660 -0.005 0.000 0.282 170 W C 1.069 177.581 176.519 -0.012 0.000 1.137 170 W CA 0.635 57.968 57.345 -0.020 0.000 1.515 170 W CB -1.112 28.362 29.460 0.023 0.000 1.101 170 W HN 0.193 nan 8.180 nan 0.000 0.564 171 G N 2.577 111.514 108.800 0.228 0.000 2.351 171 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.231 171 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.231 171 G C -1.326 173.629 174.900 0.091 0.000 1.163 171 G CA -0.290 44.891 45.100 0.135 0.000 0.861 171 G HN 0.056 nan 8.290 nan 0.000 0.500 172 P HA 0.127 nan 4.420 nan 0.000 0.251 172 P C 1.787 179.116 177.300 0.049 0.000 1.198 172 P CA 0.764 63.899 63.100 0.059 0.000 0.847 172 P CB 0.524 32.258 31.700 0.057 0.000 1.082 173 A N 2.214 125.065 122.820 0.052 0.000 1.859 173 A HA -0.035 4.283 4.320 -0.003 0.000 0.218 173 A C 2.086 179.695 177.584 0.041 0.000 1.242 173 A CA 3.562 55.628 52.037 0.049 0.000 0.661 173 A CB -1.704 17.325 19.000 0.048 0.000 0.842 173 A HN 0.339 nan 8.150 nan 0.000 0.455 174 A N -3.652 119.188 122.820 0.034 0.000 3.661 174 A HA 0.294 4.612 4.320 -0.003 0.000 0.269 174 A C 1.066 178.666 177.584 0.027 0.000 1.056 174 A CA 2.005 54.057 52.037 0.026 0.000 1.159 174 A CB -1.871 17.142 19.000 0.023 0.000 1.105 174 A HN 2.781 nan 8.150 nan 0.000 0.907 175 A N -2.389 120.451 122.820 0.032 0.000 2.546 175 A HA 0.602 4.921 4.320 -0.003 0.000 0.303 175 A C -0.868 176.741 177.584 0.042 0.000 0.919 175 A CA 0.153 52.210 52.037 0.033 0.000 0.603 175 A CB -0.081 18.937 19.000 0.029 0.000 1.374 175 A HN 1.643 nan 8.150 nan 0.000 0.442 176 I N 1.065 121.663 120.570 0.046 0.000 2.710 176 I HA 0.170 4.338 4.170 -0.003 0.000 0.283 176 I C -0.182 175.984 176.117 0.082 0.000 1.355 176 I CA -0.272 61.065 61.300 0.062 0.000 1.094 176 I CB 1.890 39.933 38.000 0.072 0.000 1.365 176 I HN 0.841 nan 8.210 nan 0.000 0.435 177 E N 4.943 125.181 120.200 0.064 0.000 2.408 177 E HA 0.407 4.755 4.350 -0.003 0.000 0.259 177 E C -1.344 175.364 176.600 0.180 0.000 1.110 177 E CA 0.220 56.666 56.400 0.078 0.000 0.929 177 E CB 1.499 31.206 29.700 0.011 0.000 0.971 177 E HN 0.310 nan 8.360 nan 0.000 0.438 178 F N 0.943 120.897 119.950 0.007 0.000 2.639 178 F HA 0.256 4.782 4.527 -0.003 0.000 0.320 178 F C -0.846 175.005 175.800 0.085 0.000 1.128 178 F CA -0.262 57.776 58.000 0.063 0.000 1.037 178 F CB 1.551 40.597 39.000 0.076 0.000 1.288 178 F HN 0.517 nan 8.300 nan 0.000 0.463 179 E N 3.734 123.826 120.200 -0.180 0.000 2.432 179 E HA 0.540 4.888 4.350 -0.003 0.000 0.279 179 E C -2.110 174.518 176.600 0.045 0.000 1.099 179 E CA -0.672 55.683 56.400 -0.075 0.000 0.859 179 E CB 2.722 32.363 29.700 -0.099 0.000 1.402 179 E HN 0.620 nan 8.360 nan 0.000 0.451 180 Y N -0.618 119.677 120.300 -0.008 0.000 2.717 180 Y HA 0.344 4.892 4.550 -0.003 0.000 0.345 180 Y C -0.849 175.022 175.900 -0.047 0.000 1.187 180 Y CA -0.523 57.562 58.100 -0.026 0.000 1.128 180 Y CB 0.221 38.509 38.460 -0.286 0.000 1.360 180 Y HN 0.616 nan 8.280 nan 0.000 0.467 181 D N 1.859 122.389 120.400 0.216 0.000 2.689 181 D HA -0.136 4.502 4.640 -0.003 0.000 0.237 181 D C -1.407 174.884 176.300 -0.014 0.000 1.148 181 D CA 1.173 55.243 54.000 0.116 0.000 0.656 181 D CB 0.027 40.921 40.800 0.157 0.000 1.050 181 D HN 0.581 nan 8.370 nan 0.000 0.426 182 P HA -0.190 nan 4.420 nan 0.000 0.218 182 P C 0.106 177.181 177.300 -0.375 0.000 1.147 182 P CA 1.435 64.321 63.100 -0.357 0.000 0.827 182 P CB -0.084 31.278 31.700 -0.564 0.000 0.778 183 W N 0.583 121.866 121.300 -0.027 0.000 2.296 183 W HA 0.335 4.993 4.660 -0.003 0.000 0.316 183 W C 0.328 176.854 176.519 0.012 0.000 1.022 183 W CA -1.057 56.278 57.345 -0.018 0.000 1.324 183 W CB -0.058 29.388 29.460 -0.023 0.000 1.227 183 W HN -0.232 nan 8.180 nan 0.000 0.409 184 N N 3.493 122.332 118.700 0.231 0.000 2.309 184 N HA -0.107 4.632 4.740 -0.003 0.000 0.293 184 N C 0.828 176.451 175.510 0.188 0.000 1.327 184 N CA 0.761 53.938 53.050 0.212 0.000 1.054 184 N CB 0.415 39.103 38.487 0.335 0.000 1.474 184 N HN 0.423 nan 8.380 nan 0.000 0.486 185 K N 1.713 122.184 120.400 0.118 0.000 2.284 185 K HA 0.074 4.392 4.320 -0.003 0.000 0.198 185 K C 0.723 177.317 176.600 -0.010 0.000 1.048 185 K CA 0.506 56.816 56.287 0.040 0.000 0.987 185 K CB 0.387 32.878 32.500 -0.015 0.000 0.800 185 K HN 0.286 nan 8.250 nan 0.000 0.486 186 L N 1.046 122.279 121.223 0.017 0.000 2.592 186 L HA 0.119 4.457 4.340 -0.003 0.000 0.227 186 L C 0.113 177.197 176.870 0.357 0.000 1.127 186 L CA 0.663 55.547 54.840 0.074 0.000 0.884 186 L CB -0.311 41.609 42.059 -0.231 0.000 1.065 186 L HN 0.032 nan 8.230 nan 0.000 0.457 187 K N 0.174 120.767 120.400 0.322 0.000 3.148 187 K HA -0.266 4.052 4.320 -0.003 0.000 0.267 187 K C 0.419 177.222 176.600 0.338 0.000 0.996 187 K CA 0.415 56.905 56.287 0.338 0.000 0.737 187 K CB -1.752 30.974 32.500 0.378 0.000 1.308 187 K HN 0.558 nan 8.250 nan 0.000 0.470 188 H N -0.709 118.450 119.070 0.148 0.000 2.556 188 H HA 0.013 4.567 4.556 -0.003 0.000 0.273 188 H C 0.467 175.798 175.328 0.005 0.000 1.030 188 H CA 0.406 56.518 56.048 0.106 0.000 1.156 188 H CB 0.518 30.378 29.762 0.164 0.000 1.326 188 H HN 0.254 nan 8.280 nan 0.000 0.609 189 T N -0.874 113.728 114.554 0.079 0.000 2.762 189 T HA 0.097 4.445 4.350 -0.003 0.000 0.301 189 T C -1.358 173.311 174.700 -0.051 0.000 1.299 189 T CA -0.891 61.149 62.100 -0.101 0.000 1.005 189 T CB 2.732 71.367 68.868 -0.389 0.000 1.377 189 T HN 0.028 nan 8.240 nan 0.000 0.504 190 D N 0.777 121.113 120.400 -0.107 0.000 2.336 190 D HA 0.293 4.931 4.640 -0.003 0.000 0.248 190 D C -1.136 175.177 176.300 0.023 0.000 1.326 190 D CA -0.342 53.674 54.000 0.026 0.000 0.973 190 D CB 0.446 41.268 40.800 0.037 0.000 1.255 190 D HN 0.369 nan 8.370 nan 0.000 0.558 191 Y N 0.982 121.315 120.300 0.055 0.000 2.712 191 Y HA 0.047 4.595 4.550 -0.003 0.000 0.333 191 Y C 0.590 176.651 175.900 0.268 0.000 1.225 191 Y CA 0.024 58.205 58.100 0.135 0.000 1.499 191 Y CB 0.476 39.005 38.460 0.115 0.000 1.288 191 Y HN 0.360 nan 8.280 nan 0.000 0.575 192 W N 6.832 128.403 121.300 0.451 0.000 2.351 192 W HA 0.436 5.094 4.660 -0.003 0.000 0.311 192 W C -1.233 175.454 176.519 0.281 0.000 1.168 192 W CA -0.709 56.753 57.345 0.195 0.000 1.200 192 W CB 0.314 29.903 29.460 0.216 0.000 1.221 192 W HN 0.470 nan 8.180 nan 0.000 0.519 193 Y N 1.740 121.843 120.300 -0.329 0.000 2.889 193 Y HA 0.590 5.139 4.550 -0.003 0.000 0.317 193 Y C 0.126 175.633 175.900 -0.654 0.000 1.414 193 Y CA -1.642 56.256 58.100 -0.336 0.000 1.091 193 Y CB 0.888 39.311 38.460 -0.062 0.000 1.358 193 Y HN 0.455 nan 8.280 nan 0.000 0.487 194 E N -1.310 118.902 120.200 0.020 0.000 2.505 194 E HA 0.177 4.525 4.350 -0.003 0.000 0.212 194 E C 0.367 176.953 176.600 -0.025 0.000 0.825 194 E CA 0.500 56.857 56.400 -0.071 0.000 1.333 194 E CB 0.954 30.596 29.700 -0.097 0.000 1.319 194 E HN 0.774 nan 8.360 nan 0.000 0.658 195 Q N -0.773 118.960 119.800 -0.111 0.000 2.452 195 Q HA 0.146 4.484 4.340 -0.003 0.000 0.190 195 Q C -0.802 174.937 176.000 -0.435 0.000 0.710 195 Q CA 0.076 55.740 55.803 -0.231 0.000 0.917 195 Q CB 1.484 30.147 28.738 -0.124 0.000 1.282 195 Q HN -0.131 nan 8.270 nan 0.000 0.447 196 D N -0.304 119.908 120.400 -0.314 0.000 2.890 196 D HA 0.157 4.795 4.640 -0.003 0.000 0.233 196 D C 0.363 176.617 176.300 -0.077 0.000 1.306 196 D CA 0.261 54.091 54.000 -0.283 0.000 0.929 196 D CB 1.758 42.469 40.800 -0.148 0.000 1.512 196 D HN 0.176 nan 8.370 nan 0.000 0.568 197 S N 3.137 118.849 115.700 0.020 0.000 2.378 197 S HA -0.244 4.224 4.470 -0.003 0.000 0.221 197 S C 2.192 176.881 174.600 0.150 0.000 1.037 197 S CA 1.475 59.838 58.200 0.272 0.000 1.069 197 S CB -0.746 62.629 63.200 0.290 0.000 1.006 197 S HN 0.601 nan 8.310 nan 0.000 0.423 198 A N 2.888 125.736 122.820 0.046 0.000 1.920 198 A HA -0.375 3.943 4.320 -0.003 0.000 0.229 198 A C 2.215 179.842 177.584 0.072 0.000 1.516 198 A CA 2.826 54.887 52.037 0.040 0.000 0.714 198 A CB -1.232 17.784 19.000 0.025 0.000 0.845 198 A HN 0.757 nan 8.150 nan 0.000 0.493 199 K N -1.146 119.285 120.400 0.051 0.000 2.007 199 K HA -0.092 4.227 4.320 -0.003 0.000 0.206 199 K C 2.043 178.679 176.600 0.059 0.000 1.047 199 K CA 1.508 57.823 56.287 0.046 0.000 0.937 199 K CB -0.232 32.277 32.500 0.014 0.000 0.718 199 K HN 0.658 nan 8.250 nan 0.000 0.438 200 E N -0.243 119.991 120.200 0.058 0.000 2.204 200 E HA -0.132 4.217 4.350 -0.003 0.000 0.194 200 E C -0.133 176.470 176.600 0.006 0.000 0.989 200 E CA 0.724 57.131 56.400 0.012 0.000 0.824 200 E CB 0.059 29.752 29.700 -0.012 0.000 0.756 200 E HN 0.278 nan 8.360 nan 0.000 0.477 201 W N 1.828 123.177 121.300 0.081 0.000 2.289 201 W HA 0.251 4.909 4.660 -0.003 0.000 0.342 201 W C -1.987 174.550 176.519 0.030 0.000 0.958 201 W CA -2.596 54.808 57.345 0.099 0.000 1.492 201 W CB 0.747 30.289 29.460 0.137 0.000 1.336 201 W HN -0.091 nan 8.180 nan 0.000 0.371 202 P HA -0.202 nan 4.420 nan 0.000 0.274 202 P C -0.422 176.935 177.300 0.095 0.000 1.209 202 P CA 0.566 63.766 63.100 0.166 0.000 0.790 202 P CB 0.620 32.410 31.700 0.150 0.000 0.834 203 Q N 0.270 120.073 119.800 0.005 0.000 2.226 203 Q HA 0.477 4.815 4.340 -0.003 0.000 0.256 203 Q C -0.515 175.399 176.000 -0.144 0.000 0.962 203 Q CA -0.735 54.995 55.803 -0.122 0.000 0.887 203 Q CB 0.981 29.658 28.738 -0.101 0.000 1.282 203 Q HN 0.564 nan 8.270 nan 0.000 0.449 204 S N 1.150 116.689 115.700 -0.268 0.000 2.525 204 S HA 0.241 4.709 4.470 -0.003 0.000 0.290 204 S C 0.558 175.022 174.600 -0.227 0.000 1.152 204 S CA -0.785 57.273 58.200 -0.237 0.000 1.072 204 S CB 1.695 64.710 63.200 -0.308 0.000 1.027 204 S HN 0.844 nan 8.310 nan 0.000 0.500 205 K N 1.780 122.089 120.400 -0.151 0.000 2.218 205 K HA -0.119 4.199 4.320 -0.003 0.000 0.205 205 K C 0.799 177.332 176.600 -0.111 0.000 1.046 205 K CA 1.304 57.539 56.287 -0.087 0.000 0.933 205 K CB -0.271 32.200 32.500 -0.048 0.000 0.728 205 K HN 0.639 nan 8.250 nan 0.000 0.454 206 N N 0.393 118.920 118.700 -0.289 0.000 2.421 206 N HA -0.038 4.700 4.740 -0.003 0.000 0.201 206 N C 0.789 176.039 175.510 -0.434 0.000 1.198 206 N CA 0.258 53.015 53.050 -0.489 0.000 0.838 206 N CB -0.015 37.876 38.487 -0.994 0.000 1.011 206 N HN 0.296 nan 8.380 nan 0.000 0.463 207 C N 0.596 119.702 119.300 -0.322 0.000 2.505 207 C HA 0.019 4.477 4.460 -0.003 0.000 0.279 207 C C 2.357 177.444 174.990 0.161 0.000 1.316 207 C CA 0.089 58.883 59.018 -0.374 0.000 1.720 207 C CB -0.360 26.951 27.740 -0.715 0.000 2.050 207 C HN 0.506 nan 8.230 nan 0.000 0.493 208 E N 0.412 120.718 120.200 0.177 0.000 2.037 208 E HA -0.291 4.057 4.350 -0.003 0.000 0.214 208 E C 1.541 178.266 176.600 0.208 0.000 1.041 208 E CA 1.994 58.506 56.400 0.186 0.000 0.872 208 E CB -0.551 29.192 29.700 0.072 0.000 0.785 208 E HN 0.717 nan 8.360 nan 0.000 0.476 209 Y N 0.848 121.210 120.300 0.103 0.000 2.723 209 Y HA -0.090 4.458 4.550 -0.003 0.000 0.286 209 Y C 0.619 176.627 175.900 0.180 0.000 1.159 209 Y CA 0.798 58.988 58.100 0.151 0.000 1.442 209 Y CB -0.353 38.243 38.460 0.227 0.000 0.959 209 Y HN 0.073 nan 8.280 nan 0.000 0.581 210 E N -0.035 120.365 120.200 0.334 0.000 2.275 210 E HA 0.143 4.492 4.350 -0.003 0.000 0.270 210 E C -1.240 175.526 176.600 0.276 0.000 0.882 210 E CA -0.819 55.755 56.400 0.291 0.000 0.758 210 E CB 1.079 30.978 29.700 0.331 0.000 1.195 210 E HN -0.042 nan 8.360 nan 0.000 0.419 211 D N 4.569 125.049 120.400 0.133 0.000 2.493 211 D HA 0.072 4.710 4.640 -0.003 0.000 0.240 211 D C -2.060 174.165 176.300 -0.125 0.000 1.142 211 D CA -0.781 53.229 54.000 0.017 0.000 0.872 211 D CB 0.739 41.523 40.800 -0.026 0.000 1.173 211 D HN 0.233 nan 8.370 nan 0.000 0.467 212 P HA -0.025 nan 4.420 nan 0.000 0.273 212 P C -1.505 175.455 177.300 -0.567 0.000 1.252 212 P CA -0.586 61.974 63.100 -0.901 0.000 0.809 212 P CB -0.067 31.174 31.700 -0.765 0.000 1.017 213 P HA -0.216 nan 4.420 nan 0.000 0.198 213 P C -0.480 176.701 177.300 -0.198 0.000 1.043 213 P CA 1.396 64.319 63.100 -0.294 0.000 0.892 213 P CB -0.095 31.454 31.700 -0.252 0.000 0.701 214 N N -0.836 117.762 118.700 -0.171 0.000 3.894 214 N HA -0.071 4.667 4.740 -0.003 0.000 0.270 214 N C 0.550 176.012 175.510 -0.081 0.000 0.990 214 N CA 0.444 53.422 53.050 -0.119 0.000 0.681 214 N CB -1.211 37.211 38.487 -0.108 0.000 1.331 214 N HN 0.300 nan 8.380 nan 0.000 0.612 215 E N 0.674 120.832 120.200 -0.070 0.000 2.235 215 E HA -0.346 4.002 4.350 -0.003 0.000 0.232 215 E C 1.853 178.440 176.600 -0.022 0.000 0.881 215 E CA 2.260 58.637 56.400 -0.038 0.000 0.915 215 E CB -0.713 28.967 29.700 -0.034 0.000 0.933 215 E HN 0.630 nan 8.360 nan 0.000 0.555 216 G N 2.256 111.045 108.800 -0.019 0.000 2.960 216 G HA2 -0.391 3.567 3.960 -0.003 0.000 0.269 216 G HA3 -0.391 3.567 3.960 -0.003 0.000 0.269 216 G C 0.252 175.149 174.900 -0.003 0.000 1.073 216 G CA 1.484 46.578 45.100 -0.010 0.000 0.743 216 G HN 0.414 nan 8.290 nan 0.000 0.661 217 D N 2.273 122.662 120.400 -0.018 0.000 2.795 217 D HA 0.083 4.721 4.640 -0.003 0.000 0.221 217 D C -1.415 174.889 176.300 0.006 0.000 1.108 217 D CA 0.123 54.110 54.000 -0.022 0.000 0.832 217 D CB 0.347 41.117 40.800 -0.050 0.000 1.183 217 D HN 0.171 nan 8.370 nan 0.000 0.503 218 P HA 0.136 nan 4.420 nan 0.000 0.293 218 P C -0.281 177.072 177.300 0.088 0.000 1.298 218 P CA -0.568 62.575 63.100 0.071 0.000 0.757 218 P CB 0.395 32.137 31.700 0.070 0.000 1.262 219 F N 0.683 120.655 119.950 0.035 0.000 2.420 219 F HA 0.179 4.704 4.527 -0.003 0.000 0.352 219 F C 0.371 176.160 175.800 -0.018 0.000 1.108 219 F CA -0.443 57.583 58.000 0.043 0.000 1.162 219 F CB 0.169 39.231 39.000 0.104 0.000 1.118 219 F HN 0.076 nan 8.300 nan 0.000 0.510 220 D N 5.828 125.750 120.400 -0.797 0.000 2.325 220 D HA 0.008 4.647 4.640 -0.003 0.000 0.251 220 D C 0.222 176.083 176.300 -0.732 0.000 1.196 220 D CA 0.100 53.691 54.000 -0.681 0.000 0.866 220 D CB 0.503 41.004 40.800 -0.497 0.000 1.101 220 D HN 0.610 nan 8.370 nan 0.000 0.476 221 Y N 2.310 122.556 120.300 -0.091 0.000 2.479 221 Y HA 0.307 4.855 4.550 -0.003 0.000 0.283 221 Y C 1.738 177.686 175.900 0.079 0.000 1.109 221 Y CA 0.027 58.223 58.100 0.161 0.000 1.239 221 Y CB -0.251 38.400 38.460 0.318 0.000 1.108 221 Y HN 0.123 nan 8.280 nan 0.000 0.548 222 K N 1.430 121.893 120.400 0.106 0.000 2.555 222 K HA 0.261 4.580 4.320 -0.003 0.000 0.193 222 K C 0.388 177.004 176.600 0.026 0.000 1.032 222 K CA 0.357 56.720 56.287 0.127 0.000 1.004 222 K CB -0.143 32.400 32.500 0.071 0.000 0.804 222 K HN 0.349 nan 8.250 nan 0.000 0.496 223 A N 1.687 124.486 122.820 -0.036 0.000 2.404 223 A HA 0.075 4.393 4.320 -0.003 0.000 0.273 223 A C 0.385 177.964 177.584 -0.009 0.000 1.144 223 A CA -0.199 51.801 52.037 -0.062 0.000 0.806 223 A CB 0.366 19.279 19.000 -0.145 0.000 1.080 223 A HN 0.182 nan 8.150 nan 0.000 0.509 224 Q N 1.219 121.012 119.800 -0.013 0.000 3.076 224 Q HA 0.646 4.984 4.340 -0.003 0.000 0.212 224 Q C -0.047 175.916 176.000 -0.061 0.000 1.168 224 Q CA -0.061 55.746 55.803 0.006 0.000 0.333 224 Q CB 0.606 29.360 28.738 0.027 0.000 5.777 224 Q HN 0.911 nan 8.270 nan 0.000 0.315 225 A N 1.742 124.518 122.820 -0.072 0.000 2.984 225 A HA 0.306 4.624 4.320 -0.003 0.000 0.320 225 A C -1.403 176.033 177.584 -0.247 0.000 1.142 225 A CA -0.607 51.299 52.037 -0.219 0.000 0.772 225 A CB 0.324 19.146 19.000 -0.296 0.000 1.195 225 A HN 0.339 nan 8.150 nan 0.000 0.459 226 D N 1.381 121.637 120.400 -0.241 0.000 2.225 226 D HA 0.614 5.252 4.640 -0.003 0.000 0.249 226 D C -0.254 175.787 176.300 -0.430 0.000 1.052 226 D CA 0.915 54.803 54.000 -0.187 0.000 0.909 226 D CB 1.437 42.182 40.800 -0.092 0.000 1.186 226 D HN 0.531 nan 8.370 nan 0.000 0.431 227 T N 0.653 114.979 114.554 -0.379 0.000 0.571 227 T HA -0.124 4.224 4.350 -0.003 0.000 0.771 227 T C -1.075 173.047 174.700 -0.963 0.000 0.992 227 T CA -0.117 61.683 62.100 -0.501 0.000 4.060 227 T CB -1.214 67.416 68.868 -0.398 0.000 2.294 227 T HN 0.279 nan 8.240 nan 0.000 0.396 228 F N 2.142 121.816 119.950 -0.461 0.000 2.581 228 F HA 0.538 5.064 4.527 -0.003 0.000 0.311 228 F C -0.317 175.106 175.800 -0.629 0.000 1.113 228 F CA -1.242 56.470 58.000 -0.480 0.000 0.935 228 F CB 1.367 40.106 39.000 -0.435 0.000 1.232 228 F HN 0.520 nan 8.300 nan 0.000 0.445 229 Y N 3.241 123.418 120.300 -0.206 0.000 2.888 229 Y HA 0.439 4.987 4.550 -0.003 0.000 0.341 229 Y C 0.623 176.318 175.900 -0.341 0.000 1.241 229 Y CA -0.849 57.090 58.100 -0.268 0.000 1.440 229 Y CB -0.137 38.172 38.460 -0.253 0.000 1.517 229 Y HN 0.518 nan 8.280 nan 0.000 0.518 230 M N 1.020 120.372 119.600 -0.413 0.000 1.703 230 M HA 0.104 4.582 4.480 -0.003 0.000 0.141 230 M C 0.221 176.262 176.300 -0.432 0.000 1.136 230 M CA 0.321 55.357 55.300 -0.440 0.000 0.771 230 M CB 0.221 32.443 32.600 -0.630 0.000 0.942 230 M HN 0.562 nan 8.290 nan 0.000 0.416 231 N N -0.626 117.868 118.700 -0.345 0.000 4.121 231 N HA 0.071 4.809 4.740 -0.003 0.000 0.134 231 N C -2.120 173.385 175.510 -0.010 0.000 1.370 231 N CA -0.150 52.811 53.050 -0.150 0.000 1.272 231 N CB -0.022 38.420 38.487 -0.076 0.000 1.726 231 N HN 0.285 nan 8.380 nan 0.000 0.750 232 V N 1.858 121.819 119.914 0.079 0.000 2.450 232 V HA 0.133 4.251 4.120 -0.003 0.000 0.281 232 V C 1.257 177.408 176.094 0.095 0.000 1.019 232 V CA 0.238 62.611 62.300 0.122 0.000 1.062 232 V CB 0.520 32.464 31.823 0.202 0.000 0.979 232 V HN 0.562 nan 8.190 nan 0.000 0.477 233 E N 2.556 122.796 120.200 0.067 0.000 4.034 233 E HA 0.599 4.948 4.350 -0.003 0.000 0.297 233 E C 0.056 176.689 176.600 0.055 0.000 1.372 233 E CA -0.123 56.309 56.400 0.054 0.000 1.555 233 E CB 1.352 31.076 29.700 0.041 0.000 1.488 233 E HN 0.711 nan 8.360 nan 0.000 0.782 234 S N -1.728 113.999 115.700 0.044 0.000 2.597 234 S HA 0.167 4.635 4.470 -0.003 0.000 0.274 234 S C -0.051 174.568 174.600 0.032 0.000 1.132 234 S CA -0.524 57.701 58.200 0.041 0.000 0.835 234 S CB 0.953 64.178 63.200 0.043 0.000 1.092 234 S HN 0.175 nan 8.310 nan 0.000 0.457 235 V N 1.834 121.766 119.914 0.030 0.000 2.436 235 V HA 0.472 4.590 4.120 -0.003 0.000 0.240 235 V C 2.048 178.156 176.094 0.023 0.000 1.040 235 V CA 1.319 63.633 62.300 0.023 0.000 1.052 235 V CB -0.272 31.563 31.823 0.020 0.000 0.707 235 V HN 1.541 nan 8.190 nan 0.000 0.469 236 G N -0.288 108.528 108.800 0.027 0.000 3.382 236 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.214 236 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.214 236 G C 1.189 176.106 174.900 0.029 0.000 1.025 236 G CA 0.792 45.907 45.100 0.025 0.000 0.869 236 G HN 0.515 nan 8.290 nan 0.000 0.458 237 S N -0.054 115.666 115.700 0.033 0.000 2.428 237 S HA 0.076 4.544 4.470 -0.003 0.000 0.240 237 S C 0.972 175.593 174.600 0.035 0.000 1.036 237 S CA 1.386 59.610 58.200 0.039 0.000 1.009 237 S CB 0.026 63.256 63.200 0.049 0.000 0.803 237 S HN 0.640 nan 8.310 nan 0.000 0.486 238 I N 0.790 121.380 120.570 0.032 0.000 2.802 238 I HA 0.399 4.567 4.170 -0.003 0.000 0.298 238 I C -3.048 173.085 176.117 0.026 0.000 1.176 238 I CA -2.813 58.504 61.300 0.027 0.000 1.025 238 I CB 2.611 40.628 38.000 0.028 0.000 1.243 238 I HN -0.151 nan 8.210 nan 0.000 0.424 239 P HA 0.078 nan 4.420 nan 0.000 0.276 239 P C 1.056 178.372 177.300 0.027 0.000 1.243 239 P CA -0.314 62.799 63.100 0.022 0.000 0.768 239 P CB 0.755 32.464 31.700 0.015 0.000 0.856 240 V N 2.249 122.184 119.914 0.035 0.000 2.402 240 V HA -0.373 3.745 4.120 -0.003 0.000 0.264 240 V C 1.894 178.016 176.094 0.047 0.000 1.112 240 V CA 2.439 64.768 62.300 0.049 0.000 1.110 240 V CB -1.481 30.377 31.823 0.058 0.000 0.689 240 V HN 0.591 nan 8.190 nan 0.000 0.459 241 D N 0.133 120.549 120.400 0.027 0.000 2.077 241 D HA -0.227 4.411 4.640 -0.003 0.000 0.196 241 D C 2.023 178.324 176.300 0.003 0.000 0.986 241 D CA 1.681 55.684 54.000 0.006 0.000 0.829 241 D CB -0.641 40.155 40.800 -0.006 0.000 0.983 241 D HN 0.468 nan 8.370 nan 0.000 0.453 242 Q N 0.428 120.232 119.800 0.007 0.000 2.135 242 Q HA -0.054 4.284 4.340 -0.003 0.000 0.204 242 Q C 2.611 178.621 176.000 0.017 0.000 0.981 242 Q CA 0.688 56.495 55.803 0.006 0.000 0.856 242 Q CB -0.582 28.161 28.738 0.007 0.000 0.902 242 Q HN 0.308 nan 8.270 nan 0.000 0.425 243 V N 0.630 120.562 119.914 0.030 0.000 3.140 243 V HA -0.141 3.977 4.120 -0.003 0.000 0.269 243 V C 1.951 178.077 176.094 0.054 0.000 1.149 243 V CA 1.074 63.400 62.300 0.044 0.000 1.162 243 V CB -0.288 31.568 31.823 0.055 0.000 0.756 243 V HN 0.091 nan 8.190 nan 0.000 0.523 244 V N -2.113 117.825 119.914 0.041 0.000 3.484 244 V HA 0.093 4.211 4.120 -0.003 0.000 0.252 244 V C 1.905 177.997 176.094 -0.004 0.000 1.282 244 V CA 0.652 62.975 62.300 0.039 0.000 1.104 244 V CB 1.112 32.950 31.823 0.024 0.000 0.868 244 V HN 0.330 nan 8.190 nan 0.000 0.457 245 V N 0.498 120.404 119.914 -0.014 0.000 2.283 245 V HA -0.091 4.027 4.120 -0.003 0.000 0.239 245 V C 2.470 178.559 176.094 -0.009 0.000 1.035 245 V CA 1.681 63.967 62.300 -0.024 0.000 1.018 245 V CB -0.745 31.063 31.823 -0.025 0.000 0.658 245 V HN 0.380 nan 8.190 nan 0.000 0.459 246 R N 0.667 121.166 120.500 -0.001 0.000 2.170 246 R HA -0.144 4.194 4.340 -0.003 0.000 0.242 246 R C 2.304 178.609 176.300 0.009 0.000 1.145 246 R CA 1.393 57.495 56.100 0.003 0.000 0.984 246 R CB -0.850 29.453 30.300 0.005 0.000 0.869 246 R HN 0.626 nan 8.270 nan 0.000 0.455 247 G N 1.949 110.758 108.800 0.015 0.000 2.575 247 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.215 247 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.215 247 G C 1.359 176.267 174.900 0.013 0.000 1.262 247 G CA 0.868 45.982 45.100 0.022 0.000 0.807 247 G HN 0.211 nan 8.290 nan 0.000 0.567 248 I N 1.302 121.876 120.570 0.006 0.000 2.597 248 I HA -0.163 4.005 4.170 -0.003 0.000 0.262 248 I C 2.167 178.281 176.117 -0.004 0.000 1.194 248 I CA 1.435 62.733 61.300 -0.002 0.000 1.437 248 I CB -0.279 37.711 38.000 -0.016 0.000 1.096 248 I HN 0.211 nan 8.210 nan 0.000 0.451 249 D N 0.638 121.036 120.400 -0.002 0.000 2.154 249 D HA -0.114 4.524 4.640 -0.003 0.000 0.211 249 D C 2.127 178.429 176.300 0.003 0.000 0.977 249 D CA 1.699 55.699 54.000 -0.001 0.000 0.869 249 D CB -0.118 40.681 40.800 -0.002 0.000 1.022 249 D HN 0.081 nan 8.370 nan 0.000 0.461 250 T N 1.128 115.686 114.554 0.007 0.000 2.635 250 T HA -0.201 4.147 4.350 -0.003 0.000 0.267 250 T C 1.847 176.552 174.700 0.008 0.000 1.040 250 T CA 1.532 63.638 62.100 0.011 0.000 1.156 250 T CB -0.640 68.237 68.868 0.016 0.000 0.863 250 T HN 0.121 nan 8.240 nan 0.000 0.430 251 L N 1.362 122.588 121.223 0.006 0.000 2.021 251 L HA -0.204 4.134 4.340 -0.003 0.000 0.215 251 L C 2.550 179.420 176.870 0.000 0.000 1.074 251 L CA 2.075 56.916 54.840 0.002 0.000 0.760 251 L CB -1.071 40.988 42.059 0.001 0.000 0.889 251 L HN 0.346 nan 8.230 nan 0.000 0.433 252 Q N -0.731 119.068 119.800 -0.000 0.000 2.096 252 Q HA -0.269 4.069 4.340 -0.003 0.000 0.204 252 Q C 2.273 178.273 176.000 -0.001 0.000 0.982 252 Q CA 2.074 57.876 55.803 -0.002 0.000 0.850 252 Q CB -0.089 28.647 28.738 -0.003 0.000 0.901 252 Q HN 0.570 nan 8.270 nan 0.000 0.422 253 K N 0.207 120.608 120.400 0.002 0.000 2.063 253 K HA -0.167 4.151 4.320 -0.003 0.000 0.208 253 K C 2.168 178.769 176.600 0.000 0.000 1.048 253 K CA 1.589 57.877 56.287 0.003 0.000 0.928 253 K CB 0.010 32.514 32.500 0.007 0.000 0.713 253 K HN 0.173 nan 8.250 nan 0.000 0.442 254 K N 0.532 120.932 120.400 -0.000 0.000 1.969 254 K HA -0.136 4.183 4.320 -0.003 0.000 0.216 254 K C 1.900 178.498 176.600 -0.004 0.000 1.048 254 K CA 1.671 57.956 56.287 -0.003 0.000 0.948 254 K CB -0.442 32.056 32.500 -0.003 0.000 0.726 254 K HN -0.079 nan 8.250 nan 0.000 0.442 255 V N 1.337 121.249 119.914 -0.004 0.000 2.876 255 V HA -0.292 3.827 4.120 -0.003 0.000 0.265 255 V C 2.038 178.130 176.094 -0.003 0.000 1.135 255 V CA 1.915 64.213 62.300 -0.004 0.000 1.152 255 V CB -1.131 30.690 31.823 -0.003 0.000 0.727 255 V HN 0.408 nan 8.190 nan 0.000 0.511 256 A N 0.604 123.422 122.820 -0.003 0.000 1.901 256 A HA -0.021 4.297 4.320 -0.003 0.000 0.210 256 A C 2.309 179.891 177.584 -0.004 0.000 1.208 256 A CA 1.009 53.045 52.037 -0.003 0.000 0.644 256 A CB -0.516 18.483 19.000 -0.001 0.000 0.863 256 A HN 0.656 nan 8.150 nan 0.000 0.454 257 S N -0.446 115.251 115.700 -0.005 0.000 2.584 257 S HA -0.024 4.444 4.470 -0.003 0.000 0.240 257 S C 1.200 175.795 174.600 -0.008 0.000 0.975 257 S CA 1.165 59.361 58.200 -0.007 0.000 0.949 257 S CB -0.502 62.692 63.200 -0.010 0.000 0.761 257 S HN 0.251 nan 8.310 nan 0.000 0.536 258 I N -0.169 120.397 120.570 -0.006 0.000 2.927 258 I HA 0.274 4.443 4.170 -0.003 0.000 0.268 258 I C 1.887 178.001 176.117 -0.005 0.000 1.153 258 I CA 0.252 61.548 61.300 -0.006 0.000 1.459 258 I CB -0.511 37.485 38.000 -0.006 0.000 1.149 258 I HN 0.235 nan 8.210 nan 0.000 0.443 259 L N -0.276 120.945 121.223 -0.004 0.000 2.072 259 L HA -0.097 4.241 4.340 -0.003 0.000 0.205 259 L C 2.288 179.156 176.870 -0.003 0.000 1.079 259 L CA 1.412 56.250 54.840 -0.003 0.000 0.752 259 L CB -0.843 41.215 42.059 -0.002 0.000 0.906 259 L HN 0.195 nan 8.230 nan 0.000 0.436 260 L N -0.520 120.701 121.223 -0.003 0.000 2.083 260 L HA -0.122 4.216 4.340 -0.003 0.000 0.209 260 L C 2.394 179.262 176.870 -0.005 0.000 1.083 260 L CA 2.093 56.931 54.840 -0.004 0.000 0.752 260 L CB -0.894 41.163 42.059 -0.004 0.000 0.899 260 L HN 0.192 nan 8.230 nan 0.000 0.433 261 A N -0.897 121.920 122.820 -0.006 0.000 1.930 261 A HA -0.050 4.268 4.320 -0.003 0.000 0.215 261 A C 2.234 179.815 177.584 -0.005 0.000 1.176 261 A CA 1.273 53.306 52.037 -0.007 0.000 0.632 261 A CB -0.766 18.229 19.000 -0.009 0.000 0.819 261 A HN 0.454 nan 8.150 nan 0.000 0.445 262 L N -0.392 120.828 121.223 -0.005 0.000 2.349 262 L HA -0.155 4.183 4.340 -0.003 0.000 0.220 262 L C 2.490 179.358 176.870 -0.003 0.000 1.130 262 L CA 1.495 56.332 54.840 -0.004 0.000 0.791 262 L CB -0.456 41.601 42.059 -0.003 0.000 0.918 262 L HN 0.398 nan 8.230 nan 0.000 0.444 263 T N -1.243 113.310 114.554 -0.003 0.000 2.837 263 T HA -0.133 4.215 4.350 -0.003 0.000 0.248 263 T C 1.546 176.245 174.700 -0.002 0.000 1.033 263 T CA 0.683 62.781 62.100 -0.002 0.000 1.150 263 T CB -0.037 68.830 68.868 -0.002 0.000 0.865 263 T HN 0.344 nan 8.240 nan 0.000 0.425 264 Q N 0.513 120.311 119.800 -0.003 0.000 2.576 264 Q HA 0.067 4.405 4.340 -0.003 0.000 0.218 264 Q C 1.635 177.633 176.000 -0.003 0.000 0.983 264 Q CA 0.696 56.497 55.803 -0.003 0.000 0.920 264 Q CB -0.276 28.460 28.738 -0.004 0.000 0.973 264 Q HN 0.458 nan 8.270 nan 0.000 0.528 265 M N -0.917 118.681 119.600 -0.003 0.000 2.292 265 M HA 0.050 4.529 4.480 -0.003 0.000 0.286 265 M C 0.233 176.531 176.300 -0.003 0.000 1.002 265 M CA 0.202 55.500 55.300 -0.003 0.000 1.029 265 M CB 0.812 33.409 32.600 -0.004 0.000 1.537 265 M HN -0.066 nan 8.290 nan 0.000 0.543 266 D N 0.303 120.702 120.400 -0.002 0.000 2.305 266 D HA -0.044 4.595 4.640 -0.003 0.000 0.206 266 D C 1.654 177.953 176.300 -0.001 0.000 0.974 266 D CA 0.788 54.787 54.000 -0.002 0.000 0.871 266 D CB 0.289 41.088 40.800 -0.001 0.000 0.947 266 D HN 0.334 nan 8.370 nan 0.000 0.516 267 Q N 0.633 120.433 119.800 -0.001 0.000 2.364 267 Q HA -0.024 4.314 4.340 -0.003 0.000 0.209 267 Q C 0.061 176.060 176.000 -0.001 0.000 0.977 267 Q CA 0.940 56.742 55.803 -0.001 0.000 0.885 267 Q CB 0.271 29.008 28.738 -0.001 0.000 0.941 267 Q HN 0.465 nan 8.270 nan 0.000 0.464 268 D N 0.000 120.399 120.400 -0.002 0.000 6.856 268 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 268 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 268 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683