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 3h78_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNPILAGLGF SLPKRQVSNH DLVGRINTSD EFIVERTGVR TRYHVEPEQA DATA SEQUENCE VSALMVPAAR QAIEAAGLLP EDIDLLLVNT LSPDHHDPSQ ACLIQPLLGL DATA SEQUENCE RHIPVLDIRA QASGLLYGLQ MARGQILAGL ARHVLVVCGE VLSKRMDCSD DATA SEQUENCE RGRNLSILLG DGAGAVVVSA GESLEDGLLD LRLGADGNYF DLLMTAAPGS DATA SEQUENCE ASPTFLDENV LREGGGEFLM RGRPMFEHAS QTLVRIAGEM LAAHELTLDD DATA SEQUENCE IDHVICHQPN LRILDAVQEQ LGIPQHKFAV TVDRLGNMAS ASTPVTLAMF DATA SEQUENCE WPDIQPGQRV LVLTYGSGAT WGAALYRKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 N N 1.535 120.240 118.700 0.008 0.000 2.520 2 N HA 0.408 5.146 4.740 -0.003 0.000 0.273 2 N C -2.517 173.018 175.510 0.040 0.000 1.155 2 N CA -0.777 52.283 53.050 0.018 0.000 0.967 2 N CB 1.085 39.571 38.487 -0.001 0.000 1.092 2 N HN 0.105 nan 8.380 nan 0.000 0.457 3 P HA 0.107 nan 4.420 nan 0.000 0.268 3 P C -0.176 177.221 177.300 0.161 0.000 1.208 3 P CA 0.037 63.187 63.100 0.084 0.000 0.777 3 P CB 0.507 32.249 31.700 0.070 0.000 0.875 4 I N -1.451 119.226 120.570 0.179 0.000 2.693 4 I HA 0.456 4.624 4.170 -0.003 0.000 0.303 4 I C -0.663 175.588 176.117 0.222 0.000 1.025 4 I CA -1.325 60.156 61.300 0.301 0.000 1.086 4 I CB 1.559 39.705 38.000 0.244 0.000 1.268 4 I HN 0.025 nan 8.210 nan 0.000 0.440 5 L N 4.619 125.969 121.223 0.211 0.000 2.356 5 L HA 0.342 4.680 4.340 -0.003 0.000 0.282 5 L C 1.361 178.232 176.870 0.002 0.000 1.132 5 L CA -0.255 54.528 54.840 -0.094 0.000 0.923 5 L CB 1.031 42.773 42.059 -0.528 0.000 1.278 5 L HN 0.937 nan 8.230 nan 0.000 0.436 6 A N 2.806 125.640 122.820 0.022 0.000 2.014 6 A HA 0.305 4.623 4.320 -0.003 0.000 0.218 6 A C 1.086 178.674 177.584 0.007 0.000 1.163 6 A CA 1.051 53.126 52.037 0.062 0.000 0.652 6 A CB 0.019 19.063 19.000 0.073 0.000 0.808 6 A HN 0.688 nan 8.150 nan 0.000 0.449 7 G N -1.367 107.374 108.800 -0.099 0.000 2.759 7 G HA2 0.532 4.490 3.960 -0.003 0.000 0.297 7 G HA3 0.532 4.490 3.960 -0.003 0.000 0.297 7 G C -1.638 173.116 174.900 -0.243 0.000 1.434 7 G CA -0.486 44.536 45.100 -0.130 0.000 0.980 7 G HN 0.131 nan 8.290 nan 0.000 0.531 8 L N 0.429 121.487 121.223 -0.274 0.000 2.354 8 L HA 0.966 5.304 4.340 -0.003 0.000 0.264 8 L C 0.596 177.408 176.870 -0.096 0.000 1.008 8 L CA -0.353 54.325 54.840 -0.271 0.000 0.819 8 L CB 2.549 44.313 42.059 -0.491 0.000 1.339 8 L HN 0.944 nan 8.230 nan 0.000 0.420 9 G N 0.626 109.405 108.800 -0.035 0.000 2.704 9 G HA2 0.742 4.700 3.960 -0.003 0.000 0.293 9 G HA3 0.742 4.700 3.960 -0.003 0.000 0.293 9 G C -1.877 173.098 174.900 0.126 0.000 1.421 9 G CA -0.477 44.633 45.100 0.016 0.000 0.870 9 G HN 0.535 nan 8.290 nan 0.000 0.492 10 F N -0.970 118.945 119.950 -0.059 0.000 2.645 10 F HA 0.887 5.412 4.527 -0.003 0.000 0.310 10 F C -0.684 175.083 175.800 -0.056 0.000 1.102 10 F CA -1.352 56.615 58.000 -0.055 0.000 0.952 10 F CB 2.118 41.088 39.000 -0.049 0.000 1.326 10 F HN 0.672 nan 8.300 nan 0.000 0.456 11 S N 2.221 117.921 115.700 -0.001 0.000 2.572 11 S HA 0.780 5.248 4.470 -0.003 0.000 0.274 11 S C -1.674 172.941 174.600 0.024 0.000 1.150 11 S CA -0.574 57.566 58.200 -0.100 0.000 0.944 11 S CB 1.050 64.196 63.200 -0.090 0.000 1.071 11 S HN 0.792 nan 8.310 nan 0.000 0.479 12 L N 4.442 125.649 121.223 -0.026 0.000 2.333 12 L HA 0.638 4.976 4.340 -0.003 0.000 0.269 12 L C -2.153 174.709 176.870 -0.014 0.000 1.010 12 L CA -2.489 52.323 54.840 -0.047 0.000 0.818 12 L CB 1.983 43.875 42.059 -0.278 0.000 1.306 12 L HN 0.470 nan 8.230 nan 0.000 0.430 13 P HA 0.121 nan 4.420 nan 0.000 0.271 13 P C -0.089 177.326 177.300 0.193 0.000 1.244 13 P CA -0.469 62.709 63.100 0.131 0.000 0.793 13 P CB 0.653 32.467 31.700 0.190 0.000 0.984 14 K N 0.274 120.770 120.400 0.160 0.000 2.062 14 K HA -0.066 4.252 4.320 -0.003 0.000 0.205 14 K C 0.998 177.732 176.600 0.224 0.000 1.051 14 K CA 0.948 57.338 56.287 0.171 0.000 0.941 14 K CB -0.148 32.410 32.500 0.096 0.000 0.719 14 K HN 0.397 nan 8.250 nan 0.000 0.440 15 R N 2.286 122.888 120.500 0.171 0.000 2.267 15 R HA 0.037 4.375 4.340 -0.003 0.000 0.319 15 R C -0.397 175.869 176.300 -0.056 0.000 1.067 15 R CA 0.036 56.177 56.100 0.069 0.000 0.936 15 R CB 0.494 30.830 30.300 0.060 0.000 1.006 15 R HN 0.041 nan 8.270 nan 0.000 0.452 16 Q N 3.569 123.231 119.800 -0.229 0.000 2.296 16 Q HA 0.272 4.610 4.340 -0.003 0.000 0.257 16 Q C -1.261 174.534 176.000 -0.343 0.000 0.942 16 Q CA -0.636 54.823 55.803 -0.573 0.000 0.939 16 Q CB 1.498 29.881 28.738 -0.591 0.000 1.198 16 Q HN 0.423 nan 8.270 nan 0.000 0.429 17 V N 3.971 123.649 119.914 -0.393 0.000 2.370 17 V HA 0.308 4.426 4.120 -0.003 0.000 0.283 17 V C 0.115 176.062 176.094 -0.246 0.000 1.023 17 V CA -0.520 61.600 62.300 -0.299 0.000 0.857 17 V CB 1.233 32.779 31.823 -0.461 0.000 0.985 17 V HN 0.927 nan 8.190 nan 0.000 0.443 18 S N 3.749 119.361 115.700 -0.145 0.000 2.707 18 S HA 0.319 4.787 4.470 -0.003 0.000 0.276 18 S C 0.929 175.437 174.600 -0.153 0.000 1.179 18 S CA -0.621 57.507 58.200 -0.119 0.000 0.992 18 S CB 0.917 64.119 63.200 0.004 0.000 1.030 18 S HN 0.585 nan 8.310 nan 0.000 0.554 19 N N 1.192 119.737 118.700 -0.257 0.000 2.166 19 N HA -0.115 4.623 4.740 -0.003 0.000 0.186 19 N C 1.560 176.916 175.510 -0.256 0.000 1.019 19 N CA 1.529 54.414 53.050 -0.275 0.000 0.856 19 N CB -0.843 37.443 38.487 -0.335 0.000 0.993 19 N HN 0.688 nan 8.380 nan 0.000 0.426 20 H N 0.632 119.697 119.070 -0.009 0.000 2.456 20 H HA -0.021 4.533 4.556 -0.003 0.000 0.296 20 H C 0.847 176.171 175.328 -0.007 0.000 1.079 20 H CA 0.869 56.914 56.048 -0.005 0.000 1.322 20 H CB -0.124 29.634 29.762 -0.008 0.000 1.388 20 H HN 0.269 nan 8.280 nan 0.000 0.538 21 D N 0.564 121.002 120.400 0.062 0.000 2.178 21 D HA -0.084 4.554 4.640 -0.003 0.000 0.202 21 D C 2.019 178.333 176.300 0.023 0.000 0.974 21 D CA 0.423 54.442 54.000 0.032 0.000 0.841 21 D CB 0.066 40.864 40.800 -0.004 0.000 0.953 21 D HN 0.205 nan 8.370 nan 0.000 0.478 22 L N 0.113 121.341 121.223 0.007 0.000 2.375 22 L HA 0.004 4.342 4.340 -0.003 0.000 0.215 22 L C 2.239 179.121 176.870 0.019 0.000 1.108 22 L CA 0.522 55.373 54.840 0.017 0.000 0.830 22 L CB -0.283 41.783 42.059 0.011 0.000 0.959 22 L HN -0.135 nan 8.230 nan 0.000 0.457 23 V N -0.206 119.720 119.914 0.020 0.000 2.720 23 V HA -0.181 3.937 4.120 -0.003 0.000 0.256 23 V C 2.360 178.466 176.094 0.020 0.000 1.082 23 V CA 1.722 64.035 62.300 0.021 0.000 1.101 23 V CB -1.074 30.772 31.823 0.039 0.000 0.693 23 V HN 0.563 nan 8.190 nan 0.000 0.479 24 G N -0.939 107.876 108.800 0.025 0.000 2.511 24 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.217 24 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.217 24 G C 1.751 176.661 174.900 0.016 0.000 1.133 24 G CA 0.124 45.236 45.100 0.020 0.000 0.792 24 G HN 0.428 nan 8.290 nan 0.000 0.539 25 R N -1.107 119.404 120.500 0.018 0.000 2.279 25 R HA 0.390 4.728 4.340 -0.003 0.000 0.195 25 R C -0.005 176.303 176.300 0.013 0.000 0.905 25 R CA 0.012 56.123 56.100 0.018 0.000 1.044 25 R CB 0.450 30.767 30.300 0.028 0.000 1.056 25 R HN 0.257 nan 8.270 nan 0.000 0.535 26 I N 0.665 121.241 120.570 0.009 0.000 2.509 26 I HA 0.156 4.324 4.170 -0.003 0.000 0.293 26 I C -0.574 175.529 176.117 -0.023 0.000 1.020 26 I CA -1.063 60.236 61.300 -0.002 0.000 1.088 26 I CB 2.005 40.011 38.000 0.010 0.000 1.267 26 I HN -0.137 nan 8.210 nan 0.000 0.430 27 N N 3.872 122.547 118.700 -0.042 0.000 2.605 27 N HA 0.136 4.874 4.740 -0.003 0.000 0.282 27 N C -0.654 174.781 175.510 -0.126 0.000 1.206 27 N CA 0.518 53.526 53.050 -0.070 0.000 1.074 27 N CB 0.089 38.533 38.487 -0.072 0.000 1.434 27 N HN 0.737 nan 8.380 nan 0.000 0.506 28 T N -0.259 114.234 114.554 -0.102 0.000 2.671 28 T HA 0.667 5.015 4.350 -0.003 0.000 0.300 28 T C -1.496 173.177 174.700 -0.046 0.000 1.238 28 T CA -0.558 61.459 62.100 -0.139 0.000 1.020 28 T CB 0.506 69.323 68.868 -0.085 0.000 1.503 28 T HN 0.329 nan 8.240 nan 0.000 0.497 29 S N 0.118 115.829 115.700 0.018 0.000 2.627 29 S HA 0.468 4.936 4.470 -0.003 0.000 0.283 29 S C 0.495 175.149 174.600 0.090 0.000 1.127 29 S CA -0.274 57.965 58.200 0.065 0.000 0.863 29 S CB 1.643 64.891 63.200 0.079 0.000 1.121 29 S HN 0.776 nan 8.310 nan 0.000 0.479 30 D N 0.912 121.340 120.400 0.046 0.000 2.116 30 D HA -0.167 4.471 4.640 -0.003 0.000 0.193 30 D C 1.431 177.756 176.300 0.042 0.000 0.998 30 D CA 2.104 56.095 54.000 -0.015 0.000 0.836 30 D CB -0.138 40.632 40.800 -0.050 0.000 0.951 30 D HN 0.664 nan 8.370 nan 0.000 0.449 31 E N -0.786 119.462 120.200 0.080 0.000 2.085 31 E HA -0.106 4.242 4.350 -0.003 0.000 0.194 31 E C 1.806 178.458 176.600 0.086 0.000 0.994 31 E CA 0.809 57.254 56.400 0.074 0.000 0.801 31 E CB -0.505 29.243 29.700 0.079 0.000 0.743 31 E HN 0.445 nan 8.360 nan 0.000 0.453 32 F N 0.612 120.561 119.950 -0.002 0.000 2.113 32 F HA -0.113 4.412 4.527 -0.003 0.000 0.297 32 F C 1.878 177.677 175.800 -0.002 0.000 1.103 32 F CA 1.269 59.269 58.000 0.000 0.000 1.248 32 F CB -0.135 38.866 39.000 0.002 0.000 0.999 32 F HN -0.057 nan 8.300 nan 0.000 0.475 33 I N -0.475 120.222 120.570 0.212 0.000 2.163 33 I HA -0.322 3.846 4.170 -0.003 0.000 0.243 33 I C 2.243 178.338 176.117 -0.036 0.000 1.085 33 I CA 1.351 62.710 61.300 0.097 0.000 1.347 33 I CB -0.680 37.373 38.000 0.088 0.000 1.044 33 I HN 0.019 nan 8.210 nan 0.000 0.408 34 V N 0.579 120.473 119.914 -0.033 0.000 2.307 34 V HA -0.280 3.838 4.120 -0.003 0.000 0.245 34 V C 2.510 178.560 176.094 -0.075 0.000 1.045 34 V CA 2.096 64.370 62.300 -0.043 0.000 1.024 34 V CB -0.709 31.100 31.823 -0.024 0.000 0.651 34 V HN 0.500 nan 8.190 nan 0.000 0.449 35 E N 0.278 120.411 120.200 -0.113 0.000 2.058 35 E HA -0.250 4.098 4.350 -0.003 0.000 0.194 35 E C 2.329 178.816 176.600 -0.188 0.000 0.997 35 E CA 1.241 57.556 56.400 -0.141 0.000 0.801 35 E CB 0.032 29.633 29.700 -0.165 0.000 0.746 35 E HN 0.374 nan 8.360 nan 0.000 0.450 36 R N -0.545 119.761 120.500 -0.325 0.000 2.246 36 R HA 0.016 4.354 4.340 -0.003 0.000 0.199 36 R C 2.012 178.240 176.300 -0.120 0.000 0.984 36 R CA 1.462 57.370 56.100 -0.320 0.000 1.015 36 R CB 0.072 29.953 30.300 -0.698 0.000 0.930 36 R HN 0.421 nan 8.270 nan 0.000 0.475 37 T N -5.955 108.548 114.554 -0.085 0.000 3.029 37 T HA 0.206 4.554 4.350 -0.003 0.000 0.256 37 T C 1.309 175.995 174.700 -0.023 0.000 0.914 37 T CA 0.710 62.796 62.100 -0.023 0.000 0.880 37 T CB 0.695 69.561 68.868 -0.003 0.000 1.246 37 T HN 0.238 nan 8.240 nan 0.000 0.523 38 G N 1.365 110.146 108.800 -0.031 0.000 2.184 38 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.264 38 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.264 38 G C 0.106 174.994 174.900 -0.020 0.000 0.975 38 G CA 0.135 45.222 45.100 -0.022 0.000 0.642 38 G HN 0.858 nan 8.290 nan 0.000 0.536 39 V N 0.707 120.609 119.914 -0.021 0.000 2.555 39 V HA 0.388 4.506 4.120 -0.003 0.000 0.286 39 V C 1.517 177.592 176.094 -0.032 0.000 1.044 39 V CA 0.666 62.954 62.300 -0.020 0.000 1.026 39 V CB 1.316 33.133 31.823 -0.011 0.000 0.981 39 V HN 0.442 nan 8.190 nan 0.000 0.480 40 R N 2.000 122.480 120.500 -0.035 0.000 2.194 40 R HA 0.186 4.524 4.340 -0.003 0.000 0.194 40 R C 0.499 176.752 176.300 -0.078 0.000 0.985 40 R CA 0.715 56.783 56.100 -0.053 0.000 1.104 40 R CB 0.652 30.936 30.300 -0.027 0.000 1.092 40 R HN 0.802 nan 8.270 nan 0.000 0.555 41 T N -0.404 114.109 114.554 -0.069 0.000 2.906 41 T HA 0.710 5.058 4.350 -0.003 0.000 0.295 41 T C -0.773 173.866 174.700 -0.102 0.000 1.075 41 T CA -1.047 60.977 62.100 -0.126 0.000 1.005 41 T CB 2.687 71.453 68.868 -0.171 0.000 1.136 41 T HN -0.038 nan 8.240 nan 0.000 0.498 42 R N -0.321 120.066 120.500 -0.190 0.000 2.855 42 R HA 0.664 5.002 4.340 -0.003 0.000 0.266 42 R C -1.714 174.451 176.300 -0.225 0.000 1.034 42 R CA -0.923 55.124 56.100 -0.087 0.000 0.944 42 R CB 1.048 31.314 30.300 -0.056 0.000 1.219 42 R HN 0.693 nan 8.270 nan 0.000 0.474 43 Y N 0.035 120.332 120.300 -0.005 0.000 2.352 43 Y HA 0.424 4.972 4.550 -0.003 0.000 0.339 43 Y C -0.006 176.019 175.900 0.209 0.000 0.992 43 Y CA -0.354 57.771 58.100 0.042 0.000 1.100 43 Y CB 1.743 40.246 38.460 0.072 0.000 1.192 43 Y HN 0.344 nan 8.280 nan 0.000 0.458 44 H N 1.741 120.894 119.070 0.138 0.000 2.538 44 H HA 0.473 5.027 4.556 -0.003 0.000 0.353 44 H C -0.518 174.863 175.328 0.088 0.000 1.109 44 H CA -1.450 54.655 56.048 0.094 0.000 1.192 44 H CB 1.999 31.792 29.762 0.052 0.000 1.555 44 H HN 0.578 nan 8.280 nan 0.000 0.518 45 V N 0.437 120.449 119.914 0.163 0.000 3.237 45 V HA 0.077 4.195 4.120 -0.003 0.000 0.305 45 V C 0.550 176.692 176.094 0.080 0.000 1.096 45 V CA -0.693 61.666 62.300 0.098 0.000 1.130 45 V CB 0.815 32.668 31.823 0.050 0.000 1.048 45 V HN 0.661 nan 8.190 nan 0.000 0.484 46 E N 2.919 123.155 120.200 0.060 0.000 2.373 46 E HA 0.246 4.595 4.350 -0.003 0.000 0.263 46 E C -1.729 174.887 176.600 0.027 0.000 1.073 46 E CA -2.263 54.164 56.400 0.045 0.000 0.894 46 E CB 0.727 30.450 29.700 0.038 0.000 1.008 46 E HN 0.541 nan 8.360 nan 0.000 0.420 47 P HA -0.165 nan 4.420 nan 0.000 0.217 47 P C 0.349 177.653 177.300 0.007 0.000 1.148 47 P CA 1.350 64.456 63.100 0.011 0.000 0.828 47 P CB 0.314 32.022 31.700 0.012 0.000 0.783 48 E N -1.176 119.031 120.200 0.011 0.000 2.427 48 E HA -0.060 4.288 4.350 -0.003 0.000 0.196 48 E C 0.646 177.248 176.600 0.003 0.000 1.028 48 E CA 0.568 56.973 56.400 0.008 0.000 0.864 48 E CB -0.536 29.171 29.700 0.012 0.000 0.813 48 E HN 0.461 nan 8.360 nan 0.000 0.514 49 Q N 0.230 120.032 119.800 0.003 0.000 2.241 49 Q HA 0.618 4.956 4.340 -0.003 0.000 0.254 49 Q C -0.624 175.366 176.000 -0.016 0.000 0.917 49 Q CA -0.642 55.160 55.803 -0.001 0.000 0.919 49 Q CB 1.886 30.631 28.738 0.011 0.000 1.237 49 Q HN 0.179 nan 8.270 nan 0.000 0.434 50 A N 1.618 124.420 122.820 -0.029 0.000 2.284 50 A HA 0.353 4.671 4.320 -0.003 0.000 0.317 50 A C 0.639 178.201 177.584 -0.036 0.000 1.120 50 A CA -0.623 51.383 52.037 -0.052 0.000 0.900 50 A CB 0.750 19.692 19.000 -0.097 0.000 1.319 50 A HN 0.606 nan 8.150 nan 0.000 0.494 51 V N 0.832 120.721 119.914 -0.042 0.000 2.594 51 V HA -0.178 3.940 4.120 -0.003 0.000 0.253 51 V C 2.521 178.603 176.094 -0.020 0.000 1.069 51 V CA 3.042 65.329 62.300 -0.022 0.000 1.082 51 V CB -0.784 31.027 31.823 -0.019 0.000 0.680 51 V HN 1.118 nan 8.190 nan 0.000 0.469 52 S N 0.795 116.477 115.700 -0.029 0.000 2.400 52 S HA -0.167 4.301 4.470 -0.003 0.000 0.232 52 S C 2.090 176.681 174.600 -0.014 0.000 1.025 52 S CA 1.355 59.543 58.200 -0.019 0.000 0.993 52 S CB -0.764 62.425 63.200 -0.018 0.000 0.808 52 S HN 0.822 nan 8.310 nan 0.000 0.478 53 A N 1.415 124.227 122.820 -0.014 0.000 2.070 53 A HA 0.169 4.487 4.320 -0.003 0.000 0.220 53 A C 2.192 179.770 177.584 -0.011 0.000 1.159 53 A CA 1.299 53.330 52.037 -0.009 0.000 0.656 53 A CB -0.579 18.419 19.000 -0.004 0.000 0.800 53 A HN 0.589 nan 8.150 nan 0.000 0.453 54 L N -2.226 118.993 121.223 -0.008 0.000 2.286 54 L HA 0.082 4.420 4.340 -0.003 0.000 0.203 54 L C 2.682 179.544 176.870 -0.014 0.000 1.068 54 L CA 0.474 55.310 54.840 -0.007 0.000 0.811 54 L CB -0.449 41.617 42.059 0.010 0.000 0.989 54 L HN 0.282 nan 8.230 nan 0.000 0.467 55 M N -0.287 119.307 119.600 -0.010 0.000 2.108 55 M HA -0.195 4.283 4.480 -0.003 0.000 0.261 55 M C 2.325 178.613 176.300 -0.020 0.000 1.066 55 M CA 1.548 56.840 55.300 -0.013 0.000 1.107 55 M CB -0.373 32.220 32.600 -0.011 0.000 1.356 55 M HN 0.076 nan 8.290 nan 0.000 0.406 56 V N 0.846 120.748 119.914 -0.021 0.000 2.237 56 V HA -0.183 3.935 4.120 -0.003 0.000 0.245 56 V C -0.588 175.485 176.094 -0.036 0.000 1.046 56 V CA 2.099 64.385 62.300 -0.023 0.000 1.007 56 V CB -2.112 29.701 31.823 -0.017 0.000 0.638 56 V HN 0.287 nan 8.190 nan 0.000 0.445 57 P HA -0.160 nan 4.420 nan 0.000 0.216 57 P C 1.643 178.893 177.300 -0.084 0.000 1.150 57 P CA 2.237 65.296 63.100 -0.068 0.000 0.837 57 P CB -0.169 31.482 31.700 -0.082 0.000 0.786 58 A N 0.586 123.362 122.820 -0.073 0.000 1.883 58 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 58 A C 2.485 180.036 177.584 -0.055 0.000 1.186 58 A CA 2.509 54.506 52.037 -0.067 0.000 0.624 58 A CB -1.592 17.394 19.000 -0.024 0.000 0.822 58 A HN 0.231 nan 8.150 nan 0.000 0.444 59 A N -0.453 122.340 122.820 -0.044 0.000 1.898 59 A HA -0.134 4.184 4.320 -0.003 0.000 0.216 59 A C 2.235 179.790 177.584 -0.047 0.000 1.181 59 A CA 1.481 53.494 52.037 -0.041 0.000 0.620 59 A CB -0.458 18.525 19.000 -0.030 0.000 0.819 59 A HN 0.545 nan 8.150 nan 0.000 0.442 60 R N -0.803 119.668 120.500 -0.048 0.000 2.091 60 R HA -0.186 4.152 4.340 -0.003 0.000 0.238 60 R C 2.542 178.807 176.300 -0.057 0.000 1.136 60 R CA 1.666 57.737 56.100 -0.049 0.000 0.959 60 R CB -0.319 29.953 30.300 -0.046 0.000 0.856 60 R HN 0.790 nan 8.270 nan 0.000 0.437 61 Q N 0.324 120.082 119.800 -0.070 0.000 2.084 61 Q HA -0.158 4.180 4.340 -0.003 0.000 0.202 61 Q C 2.021 177.983 176.000 -0.062 0.000 0.978 61 Q CA 1.693 57.451 55.803 -0.076 0.000 0.844 61 Q CB -0.062 28.609 28.738 -0.112 0.000 0.898 61 Q HN 0.381 nan 8.270 nan 0.000 0.426 62 A N 0.682 123.463 122.820 -0.065 0.000 1.898 62 A HA -0.155 4.163 4.320 -0.003 0.000 0.216 62 A C 1.991 179.534 177.584 -0.067 0.000 1.181 62 A CA 1.277 53.270 52.037 -0.073 0.000 0.620 62 A CB -0.648 18.303 19.000 -0.082 0.000 0.819 62 A HN 0.475 nan 8.150 nan 0.000 0.442 63 I N -0.614 119.919 120.570 -0.062 0.000 2.163 63 I HA -0.273 3.895 4.170 -0.003 0.000 0.243 63 I C 2.577 178.657 176.117 -0.062 0.000 1.085 63 I CA 1.931 63.192 61.300 -0.065 0.000 1.347 63 I CB -0.290 37.676 38.000 -0.057 0.000 1.044 63 I HN 0.447 nan 8.210 nan 0.000 0.408 64 E N 1.408 121.578 120.200 -0.051 0.000 2.077 64 E HA -0.213 4.135 4.350 -0.003 0.000 0.193 64 E C 2.070 178.652 176.600 -0.030 0.000 0.989 64 E CA 1.664 58.040 56.400 -0.040 0.000 0.800 64 E CB -0.174 29.504 29.700 -0.037 0.000 0.746 64 E HN 0.428 nan 8.360 nan 0.000 0.452 65 A N 0.356 123.160 122.820 -0.028 0.000 2.015 65 A HA 0.056 4.374 4.320 -0.003 0.000 0.219 65 A C 2.253 179.838 177.584 0.001 0.000 1.163 65 A CA 1.531 53.566 52.037 -0.004 0.000 0.646 65 A CB -0.625 18.373 19.000 -0.003 0.000 0.806 65 A HN 0.364 nan 8.150 nan 0.000 0.448 66 A N -1.667 121.136 122.820 -0.028 0.000 2.238 66 A HA 0.411 4.729 4.320 -0.003 0.000 0.208 66 A C 1.742 179.302 177.584 -0.040 0.000 1.177 66 A CA 1.125 53.144 52.037 -0.030 0.000 0.804 66 A CB -0.895 18.065 19.000 -0.067 0.000 0.823 66 A HN 1.833 nan 8.150 nan 0.000 0.482 67 G N -1.216 107.563 108.800 -0.036 0.000 2.147 67 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.244 67 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.244 67 G C 0.004 174.865 174.900 -0.065 0.000 1.005 67 G CA 0.574 45.654 45.100 -0.034 0.000 0.713 67 G HN 0.459 nan 8.290 nan 0.000 0.515 68 L N -1.162 120.005 121.223 -0.093 0.000 2.298 68 L HA 0.825 5.163 4.340 -0.003 0.000 0.268 68 L C 0.760 177.580 176.870 -0.083 0.000 1.010 68 L CA -1.337 53.428 54.840 -0.125 0.000 0.812 68 L CB 1.521 43.451 42.059 -0.216 0.000 1.331 68 L HN 0.035 nan 8.230 nan 0.000 0.450 69 L N 0.275 121.452 121.223 -0.077 0.000 2.313 69 L HA 0.415 4.753 4.340 -0.003 0.000 0.268 69 L C -1.766 175.074 176.870 -0.051 0.000 1.010 69 L CA -1.523 53.285 54.840 -0.053 0.000 0.814 69 L CB 1.636 43.672 42.059 -0.038 0.000 1.304 69 L HN 0.278 nan 8.230 nan 0.000 0.441 70 P HA -0.213 nan 4.420 nan 0.000 0.216 70 P C 1.027 178.315 177.300 -0.020 0.000 1.150 70 P CA 1.134 64.218 63.100 -0.027 0.000 0.843 70 P CB 0.073 31.761 31.700 -0.019 0.000 0.787 71 E N -0.624 119.564 120.200 -0.021 0.000 2.333 71 E HA -0.195 4.153 4.350 -0.003 0.000 0.198 71 E C 0.899 177.497 176.600 -0.002 0.000 1.007 71 E CA 1.082 57.474 56.400 -0.014 0.000 0.845 71 E CB -0.983 28.705 29.700 -0.020 0.000 0.766 71 E HN 0.339 nan 8.360 nan 0.000 0.507 72 D N 0.776 121.168 120.400 -0.013 0.000 2.317 72 D HA 0.010 4.648 4.640 -0.003 0.000 0.211 72 D C 0.596 176.937 176.300 0.068 0.000 0.966 72 D CA 0.250 54.254 54.000 0.008 0.000 0.876 72 D CB 0.263 40.998 40.800 -0.108 0.000 0.927 72 D HN 0.174 nan 8.370 nan 0.000 0.519 73 I N 2.108 122.699 120.570 0.034 0.000 2.533 73 I HA -0.051 4.117 4.170 -0.003 0.000 0.284 73 I C 1.186 177.342 176.117 0.066 0.000 1.109 73 I CA 0.268 61.605 61.300 0.062 0.000 1.412 73 I CB 0.794 38.809 38.000 0.026 0.000 1.396 73 I HN -0.172 nan 8.210 nan 0.000 0.543 74 D N 4.811 125.257 120.400 0.078 0.000 2.355 74 D HA 0.149 4.787 4.640 -0.003 0.000 0.206 74 D C 0.207 176.528 176.300 0.034 0.000 1.010 74 D CA 0.613 54.642 54.000 0.049 0.000 0.875 74 D CB 0.850 41.671 40.800 0.035 0.000 0.966 74 D HN 0.295 nan 8.370 nan 0.000 0.512 75 L N 0.467 121.711 121.223 0.035 0.000 2.545 75 L HA 0.417 4.755 4.340 -0.003 0.000 0.258 75 L C -2.305 174.579 176.870 0.022 0.000 0.942 75 L CA -0.956 53.898 54.840 0.024 0.000 0.855 75 L CB 2.147 44.216 42.059 0.018 0.000 1.374 75 L HN -0.208 nan 8.230 nan 0.000 0.411 76 L N 4.908 126.141 121.223 0.017 0.000 2.356 76 L HA 0.776 5.114 4.340 -0.003 0.000 0.277 76 L C -1.867 175.007 176.870 0.007 0.000 0.996 76 L CA -0.176 54.670 54.840 0.011 0.000 0.822 76 L CB 1.657 43.723 42.059 0.011 0.000 1.256 76 L HN 0.634 nan 8.230 nan 0.000 0.413 77 L N 5.849 127.074 121.223 0.003 0.000 2.333 77 L HA 0.724 5.062 4.340 -0.003 0.000 0.280 77 L C -0.962 175.907 176.870 -0.003 0.000 1.004 77 L CA -0.773 54.069 54.840 0.002 0.000 0.820 77 L CB 2.080 44.143 42.059 0.006 0.000 1.247 77 L HN 0.341 nan 8.230 nan 0.000 0.416 78 V N 2.783 122.694 119.914 -0.005 0.000 2.487 78 V HA 0.387 4.505 4.120 -0.003 0.000 0.298 78 V C -0.429 175.656 176.094 -0.016 0.000 1.028 78 V CA -0.669 61.624 62.300 -0.011 0.000 0.860 78 V CB 1.885 33.702 31.823 -0.010 0.000 0.991 78 V HN 0.738 nan 8.190 nan 0.000 0.427 79 N N 2.776 121.464 118.700 -0.021 0.000 2.424 79 N HA 0.540 5.278 4.740 -0.003 0.000 0.271 79 N C -1.012 174.479 175.510 -0.031 0.000 0.985 79 N CA 0.105 53.136 53.050 -0.032 0.000 0.921 79 N CB 1.971 40.433 38.487 -0.042 0.000 1.149 79 N HN 0.766 nan 8.380 nan 0.000 0.492 80 T N 2.354 116.889 114.554 -0.032 0.000 2.957 80 T HA 0.346 4.694 4.350 -0.003 0.000 0.336 80 T C -0.359 174.330 174.700 -0.018 0.000 1.462 80 T CA -0.516 61.572 62.100 -0.021 0.000 1.073 80 T CB 0.464 69.323 68.868 -0.015 0.000 1.319 80 T HN 0.326 nan 8.240 nan 0.000 0.485 81 L N 2.000 123.227 121.223 0.007 0.000 3.014 81 L HA 0.582 4.920 4.340 -0.003 0.000 0.263 81 L C 0.692 177.582 176.870 0.034 0.000 1.207 81 L CA -0.223 54.632 54.840 0.025 0.000 1.017 81 L CB 0.020 42.117 42.059 0.064 0.000 1.360 81 L HN 0.511 nan 8.230 nan 0.000 0.560 82 S N -1.125 114.586 115.700 0.020 0.000 2.474 82 S HA 0.551 5.019 4.470 -0.003 0.000 0.224 82 S C -2.557 172.031 174.600 -0.021 0.000 1.209 82 S CA -0.840 57.362 58.200 0.004 0.000 1.212 82 S CB -0.125 63.092 63.200 0.028 0.000 1.137 82 S HN 0.191 nan 8.310 nan 0.000 0.446 83 P HA 0.289 nan 4.420 nan 0.000 0.272 83 P C -0.041 177.210 177.300 -0.081 0.000 1.240 83 P CA -0.064 63.010 63.100 -0.044 0.000 0.791 83 P CB 0.713 32.391 31.700 -0.038 0.000 0.978 84 D N -1.053 119.267 120.400 -0.135 0.000 2.133 84 D HA -0.138 4.500 4.640 -0.003 0.000 0.195 84 D C 0.594 176.593 176.300 -0.501 0.000 0.997 84 D CA 1.855 55.655 54.000 -0.333 0.000 0.840 84 D CB -0.182 40.370 40.800 -0.413 0.000 0.947 84 D HN 0.473 nan 8.370 nan 0.000 0.452 85 H N -2.503 116.580 119.070 0.022 0.000 2.946 85 H HA 0.130 4.685 4.556 -0.003 0.000 0.365 85 H C 0.903 176.269 175.328 0.064 0.000 1.197 85 H CA -0.608 55.469 56.048 0.048 0.000 1.131 85 H CB 1.190 30.976 29.762 0.040 0.000 1.849 85 H HN -0.037 nan 8.280 nan 0.000 0.555 86 H N 1.209 120.378 119.070 0.165 0.000 2.326 86 H HA -0.080 4.474 4.556 -0.004 0.000 0.301 86 H C -0.660 174.726 175.328 0.097 0.000 1.081 86 H CA 1.870 57.989 56.048 0.119 0.000 1.334 86 H CB 0.644 30.491 29.762 0.141 0.000 1.385 86 H HN 0.796 nan 8.280 nan 0.000 0.504 87 D N -0.933 119.567 120.400 0.166 0.000 2.623 87 D HA 0.285 4.923 4.640 -0.003 0.000 0.241 87 D C -2.345 173.994 176.300 0.065 0.000 1.241 87 D CA -1.367 52.678 54.000 0.075 0.000 0.788 87 D CB 1.366 42.226 40.800 0.099 0.000 1.413 87 D HN 0.027 nan 8.370 nan 0.000 0.429 88 P HA 0.217 nan 4.420 nan 0.000 0.312 88 P C -0.101 177.207 177.300 0.012 0.000 1.307 88 P CA -0.588 62.520 63.100 0.012 0.000 0.738 88 P CB -0.088 31.612 31.700 0.000 0.000 1.422 89 S N -1.330 114.369 115.700 -0.001 0.000 2.568 89 S HA -0.040 4.428 4.470 -0.003 0.000 0.282 89 S C 1.237 175.841 174.600 0.007 0.000 1.338 89 S CA -0.113 58.083 58.200 -0.006 0.000 1.045 89 S CB 0.689 63.884 63.200 -0.009 0.000 0.873 89 S HN 0.474 nan 8.310 nan 0.000 0.516 90 Q N 2.815 122.614 119.800 -0.001 0.000 2.135 90 Q HA -0.062 4.276 4.340 -0.003 0.000 0.204 90 Q C 2.188 178.190 176.000 0.004 0.000 0.981 90 Q CA 2.211 58.015 55.803 0.003 0.000 0.856 90 Q CB -1.036 27.695 28.738 -0.011 0.000 0.902 90 Q HN 0.971 nan 8.270 nan 0.000 0.425 91 A N -0.513 122.306 122.820 -0.000 0.000 1.883 91 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 91 A C 2.444 180.032 177.584 0.006 0.000 1.186 91 A CA 1.661 53.699 52.037 0.002 0.000 0.624 91 A CB -1.257 17.743 19.000 0.000 0.000 0.822 91 A HN 0.610 nan 8.150 nan 0.000 0.444 92 C N -1.457 117.846 119.300 0.005 0.000 2.429 92 C HA -0.074 4.384 4.460 -0.003 0.000 0.277 92 C C 2.553 177.550 174.990 0.011 0.000 1.262 92 C CA 1.141 60.161 59.018 0.003 0.000 1.733 92 C CB -1.477 26.261 27.740 -0.003 0.000 2.010 92 C HN 0.683 nan 8.230 nan 0.000 0.483 93 L N 1.964 123.200 121.223 0.023 0.000 2.017 93 L HA -0.080 4.258 4.340 -0.003 0.000 0.208 93 L C 2.190 179.075 176.870 0.025 0.000 1.073 93 L CA 2.061 56.923 54.840 0.036 0.000 0.745 93 L CB -0.639 41.457 42.059 0.061 0.000 0.894 93 L HN 0.543 nan 8.230 nan 0.000 0.432 94 I N -3.455 117.125 120.570 0.017 0.000 3.059 94 I HA -0.102 4.066 4.170 -0.003 0.000 0.270 94 I C 2.260 178.385 176.117 0.013 0.000 1.238 94 I CA 0.846 62.153 61.300 0.011 0.000 1.478 94 I CB -0.662 37.340 38.000 0.003 0.000 1.097 94 I HN 0.453 nan 8.210 nan 0.000 0.455 95 Q N 2.496 122.306 119.800 0.017 0.000 2.029 95 Q HA -0.171 4.167 4.340 -0.003 0.000 0.209 95 Q C -0.425 175.595 176.000 0.034 0.000 0.999 95 Q CA 2.944 58.763 55.803 0.026 0.000 0.857 95 Q CB -0.996 27.759 28.738 0.029 0.000 0.926 95 Q HN 0.408 nan 8.270 nan 0.000 0.415 96 P HA -0.120 nan 4.420 nan 0.000 0.221 96 P C 1.267 178.583 177.300 0.027 0.000 1.150 96 P CA 1.043 64.167 63.100 0.040 0.000 0.800 96 P CB -0.120 31.601 31.700 0.034 0.000 0.787 97 L N -1.065 120.170 121.223 0.019 0.000 2.131 97 L HA -0.088 4.250 4.340 -0.003 0.000 0.210 97 L C 2.514 179.387 176.870 0.006 0.000 1.092 97 L CA 1.149 55.995 54.840 0.011 0.000 0.759 97 L CB -0.760 41.304 42.059 0.009 0.000 0.903 97 L HN -0.071 nan 8.230 nan 0.000 0.435 98 L N -0.539 120.688 121.223 0.007 0.000 2.509 98 L HA 0.142 4.480 4.340 -0.003 0.000 0.222 98 L C 1.360 178.232 176.870 0.003 0.000 1.123 98 L CA 0.423 55.263 54.840 0.001 0.000 0.856 98 L CB -0.335 41.724 42.059 -0.001 0.000 0.985 98 L HN 0.449 nan 8.230 nan 0.000 0.456 99 G N 1.053 109.860 108.800 0.012 0.000 2.221 99 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.265 99 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.265 99 G C 0.223 175.130 174.900 0.011 0.000 1.041 99 G CA -0.067 45.041 45.100 0.012 0.000 0.807 99 G HN 0.228 nan 8.290 nan 0.000 0.502 100 L N -0.855 120.383 121.223 0.025 0.000 2.472 100 L HA 0.394 4.732 4.340 -0.003 0.000 0.260 100 L C 1.765 178.653 176.870 0.029 0.000 1.209 100 L CA -0.687 54.169 54.840 0.026 0.000 0.817 100 L CB 0.253 42.334 42.059 0.036 0.000 1.106 100 L HN 0.226 nan 8.230 nan 0.000 0.479 101 R N -0.438 120.065 120.500 0.004 0.000 2.840 101 R HA 0.065 4.403 4.340 -0.003 0.000 0.282 101 R C 0.109 176.458 176.300 0.082 0.000 1.133 101 R CA -0.296 55.779 56.100 -0.042 0.000 1.208 101 R CB 0.073 30.345 30.300 -0.046 0.000 1.160 101 R HN 0.541 nan 8.270 nan 0.000 0.576 102 H N 0.839 119.911 119.070 0.004 0.000 3.001 102 H HA 0.092 4.646 4.556 -0.003 0.000 0.248 102 H C 0.204 175.534 175.328 0.004 0.000 1.663 102 H CA -0.684 55.365 56.048 0.003 0.000 1.258 102 H CB -0.756 29.008 29.762 0.002 0.000 1.547 102 H HN 0.321 nan 8.280 nan 0.000 0.557 103 I N -1.319 119.318 120.570 0.113 0.000 2.945 103 I HA 0.289 4.457 4.170 -0.003 0.000 0.292 103 I C -2.053 174.094 176.117 0.050 0.000 1.093 103 I CA -2.639 58.700 61.300 0.064 0.000 1.336 103 I CB 0.219 38.247 38.000 0.047 0.000 1.435 103 I HN -0.024 nan 8.210 nan 0.000 0.593 104 P HA 0.100 nan 4.420 nan 0.000 0.267 104 P C -0.677 176.636 177.300 0.020 0.000 1.205 104 P CA 0.036 63.149 63.100 0.022 0.000 0.765 104 P CB 0.933 32.643 31.700 0.017 0.000 0.828 105 V N 2.860 122.782 119.914 0.014 0.000 2.760 105 V HA 0.846 4.964 4.120 -0.003 0.000 0.309 105 V C -0.668 175.429 176.094 0.005 0.000 1.077 105 V CA -1.039 61.268 62.300 0.011 0.000 0.910 105 V CB 1.659 33.489 31.823 0.013 0.000 1.008 105 V HN 0.570 nan 8.190 nan 0.000 0.424 106 L N 0.407 121.632 121.223 0.003 0.000 2.540 106 L HA 0.864 5.202 4.340 -0.003 0.000 0.256 106 L C -1.323 175.546 176.870 -0.003 0.000 1.001 106 L CA -0.669 54.171 54.840 -0.000 0.000 0.843 106 L CB 2.200 44.260 42.059 0.002 0.000 1.436 106 L HN 0.505 nan 8.230 nan 0.000 0.410 107 D N 1.746 122.142 120.400 -0.008 0.000 2.253 107 D HA 0.725 5.363 4.640 -0.003 0.000 0.249 107 D C -0.292 176.002 176.300 -0.011 0.000 1.049 107 D CA 0.093 54.085 54.000 -0.013 0.000 0.929 107 D CB 2.060 42.847 40.800 -0.022 0.000 1.176 107 D HN 0.738 nan 8.370 nan 0.000 0.437 108 I N -2.480 118.081 120.570 -0.014 0.000 3.002 108 I HA 0.642 4.811 4.170 -0.003 0.000 0.310 108 I C -0.840 175.251 176.117 -0.042 0.000 1.087 108 I CA -1.042 60.248 61.300 -0.016 0.000 1.017 108 I CB 2.194 40.197 38.000 0.005 0.000 1.226 108 I HN -0.132 nan 8.210 nan 0.000 0.443 109 R N 3.570 124.034 120.500 -0.061 0.000 2.467 109 R HA 0.594 4.932 4.340 -0.003 0.000 0.299 109 R C -0.507 175.681 176.300 -0.186 0.000 1.120 109 R CA -0.512 55.530 56.100 -0.097 0.000 0.940 109 R CB 1.534 31.796 30.300 -0.063 0.000 1.161 109 R HN 0.930 nan 8.270 nan 0.000 0.506 110 A N 2.014 124.670 122.820 -0.274 0.000 2.635 110 A HA 0.229 4.547 4.320 -0.003 0.000 0.279 110 A C 0.152 177.475 177.584 -0.435 0.000 1.122 110 A CA -0.162 51.549 52.037 -0.543 0.000 0.965 110 A CB 0.299 18.799 19.000 -0.835 0.000 1.221 110 A HN 0.653 nan 8.150 nan 0.000 0.566 111 Q N -1.535 118.099 119.800 -0.277 0.000 1.308 111 Q HA -0.311 4.027 4.340 -0.003 0.000 0.337 111 Q C 1.328 177.173 176.000 -0.260 0.000 0.978 111 Q CA 2.042 57.700 55.803 -0.242 0.000 0.716 111 Q CB -1.631 26.948 28.738 -0.264 0.000 4.272 111 Q HN 1.112 nan 8.270 nan 0.000 0.541 112 A N -0.509 122.114 122.820 -0.329 0.000 2.209 112 A HA 0.046 4.364 4.320 -0.003 0.000 0.212 112 A C 1.552 178.942 177.584 -0.323 0.000 1.158 112 A CA 1.509 53.288 52.037 -0.430 0.000 0.742 112 A CB -0.310 18.130 19.000 -0.933 0.000 0.790 112 A HN 0.407 nan 8.150 nan 0.000 0.472 113 S N -0.247 115.298 115.700 -0.258 0.000 2.650 113 S HA 0.142 4.610 4.470 -0.003 0.000 0.219 113 S C 1.907 176.479 174.600 -0.046 0.000 0.960 113 S CA 0.319 58.455 58.200 -0.108 0.000 0.925 113 S CB -0.199 62.957 63.200 -0.073 0.000 0.775 113 S HN 0.753 nan 8.310 nan 0.000 0.525 114 G N 2.638 111.365 108.800 -0.121 0.000 2.624 114 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.221 114 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.221 114 G C 1.260 176.169 174.900 0.016 0.000 1.169 114 G CA 0.972 46.035 45.100 -0.062 0.000 0.771 114 G HN 0.490 nan 8.290 nan 0.000 0.598 115 L N -0.127 121.098 121.223 0.003 0.000 2.012 115 L HA -0.014 4.324 4.340 -0.003 0.000 0.210 115 L C 2.933 179.822 176.870 0.032 0.000 1.073 115 L CA 1.239 56.081 54.840 0.004 0.000 0.748 115 L CB -0.205 41.843 42.059 -0.017 0.000 0.891 115 L HN 0.274 nan 8.230 nan 0.000 0.431 116 L N -2.059 119.208 121.223 0.072 0.000 2.156 116 L HA -0.229 4.109 4.340 -0.003 0.000 0.208 116 L C 2.403 179.310 176.870 0.063 0.000 1.095 116 L CA 1.008 55.889 54.840 0.068 0.000 0.770 116 L CB -0.591 41.518 42.059 0.083 0.000 0.914 116 L HN 0.236 nan 8.230 nan 0.000 0.439 117 Y N 0.313 120.584 120.300 -0.049 0.000 2.200 117 Y HA -0.167 4.381 4.550 -0.004 0.000 0.290 117 Y C 2.621 178.496 175.900 -0.041 0.000 1.137 117 Y CA 1.259 59.327 58.100 -0.053 0.000 1.163 117 Y CB -0.522 37.897 38.460 -0.070 0.000 0.988 117 Y HN 0.141 nan 8.280 nan 0.000 0.518 118 G N -0.271 108.596 108.800 0.112 0.000 2.418 118 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.217 118 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.217 118 G C 1.551 176.459 174.900 0.014 0.000 1.158 118 G CA 1.000 46.128 45.100 0.046 0.000 0.771 118 G HN 0.302 nan 8.290 nan 0.000 0.545 119 L N 0.449 121.675 121.223 0.004 0.000 2.046 119 L HA -0.006 4.332 4.340 -0.003 0.000 0.208 119 L C 2.760 179.621 176.870 -0.014 0.000 1.077 119 L CA 2.377 57.211 54.840 -0.010 0.000 0.747 119 L CB -0.787 41.263 42.059 -0.016 0.000 0.896 119 L HN 0.315 nan 8.230 nan 0.000 0.432 120 Q N -1.218 118.559 119.800 -0.037 0.000 2.061 120 Q HA -0.210 4.128 4.340 -0.003 0.000 0.204 120 Q C 2.060 178.035 176.000 -0.042 0.000 0.984 120 Q CA 2.045 57.810 55.803 -0.063 0.000 0.846 120 Q CB -0.178 28.470 28.738 -0.150 0.000 0.902 120 Q HN 0.405 nan 8.270 nan 0.000 0.421 121 M N -0.466 119.117 119.600 -0.028 0.000 2.117 121 M HA -0.063 4.415 4.480 -0.003 0.000 0.262 121 M C 2.162 178.458 176.300 -0.007 0.000 1.065 121 M CA 1.653 56.945 55.300 -0.013 0.000 1.114 121 M CB -1.514 31.089 32.600 0.006 0.000 1.361 121 M HN 0.377 nan 8.290 nan 0.000 0.408 122 A N 0.076 122.894 122.820 -0.004 0.000 1.877 122 A HA -0.203 4.115 4.320 -0.003 0.000 0.216 122 A C 2.396 179.980 177.584 -0.000 0.000 1.186 122 A CA 1.959 53.996 52.037 -0.000 0.000 0.620 122 A CB -0.774 18.226 19.000 0.001 0.000 0.822 122 A HN 0.482 nan 8.150 nan 0.000 0.443 123 R N -0.532 119.968 120.500 0.001 0.000 2.083 123 R HA -0.142 4.196 4.340 -0.003 0.000 0.237 123 R C 2.274 178.573 176.300 -0.001 0.000 1.137 123 R CA 1.824 57.927 56.100 0.006 0.000 0.951 123 R CB -0.813 29.492 30.300 0.009 0.000 0.851 123 R HN 0.462 nan 8.270 nan 0.000 0.434 124 G N 0.537 109.332 108.800 -0.008 0.000 2.459 124 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.217 124 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.217 124 G C 1.286 176.181 174.900 -0.008 0.000 1.183 124 G CA 0.469 45.563 45.100 -0.010 0.000 0.776 124 G HN 0.323 nan 8.290 nan 0.000 0.552 125 Q N 0.209 120.004 119.800 -0.008 0.000 2.096 125 Q HA -0.037 4.301 4.340 -0.003 0.000 0.204 125 Q C 2.721 178.712 176.000 -0.014 0.000 0.982 125 Q CA 0.982 56.780 55.803 -0.009 0.000 0.850 125 Q CB -0.347 28.387 28.738 -0.006 0.000 0.901 125 Q HN 0.592 nan 8.270 nan 0.000 0.422 126 I N 0.289 120.851 120.570 -0.015 0.000 2.233 126 I HA -0.248 3.920 4.170 -0.003 0.000 0.243 126 I C 2.264 178.370 176.117 -0.018 0.000 1.093 126 I CA 0.762 62.048 61.300 -0.024 0.000 1.380 126 I CB -0.246 37.742 38.000 -0.020 0.000 1.067 126 I HN 0.102 nan 8.210 nan 0.000 0.413 127 L N 0.483 121.701 121.223 -0.009 0.000 2.131 127 L HA -0.158 4.181 4.340 -0.003 0.000 0.210 127 L C 2.563 179.428 176.870 -0.008 0.000 1.092 127 L CA 1.088 55.924 54.840 -0.006 0.000 0.759 127 L CB -0.622 41.436 42.059 -0.000 0.000 0.903 127 L HN 0.237 nan 8.230 nan 0.000 0.435 128 A N -0.410 122.405 122.820 -0.009 0.000 2.206 128 A HA 0.228 4.546 4.320 -0.003 0.000 0.211 128 A C 1.751 179.329 177.584 -0.011 0.000 1.158 128 A CA 0.773 52.805 52.037 -0.008 0.000 0.761 128 A CB -0.471 18.525 19.000 -0.007 0.000 0.801 128 A HN 0.521 nan 8.150 nan 0.000 0.473 129 G N -1.195 107.596 108.800 -0.015 0.000 2.147 129 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.244 129 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.244 129 G C 0.549 175.438 174.900 -0.018 0.000 1.005 129 G CA 0.496 45.584 45.100 -0.019 0.000 0.713 129 G HN 0.522 nan 8.290 nan 0.000 0.515 130 L N -0.793 120.420 121.223 -0.017 0.000 2.585 130 L HA 0.639 4.977 4.340 -0.003 0.000 0.226 130 L C 1.239 178.100 176.870 -0.016 0.000 1.113 130 L CA 0.827 55.659 54.840 -0.013 0.000 0.876 130 L CB 0.162 42.217 42.059 -0.008 0.000 1.072 130 L HN 0.654 nan 8.230 nan 0.000 0.468 131 A N -0.438 122.365 122.820 -0.027 0.000 2.604 131 A HA 0.553 4.871 4.320 -0.003 0.000 0.295 131 A C 0.161 177.697 177.584 -0.079 0.000 1.067 131 A CA -0.588 51.427 52.037 -0.036 0.000 0.683 131 A CB 1.580 20.569 19.000 -0.018 0.000 1.281 131 A HN 0.024 nan 8.150 nan 0.000 0.407 132 R N -0.299 120.119 120.500 -0.136 0.000 2.164 132 R HA 0.178 4.516 4.340 -0.003 0.000 0.198 132 R C -0.496 175.530 176.300 -0.458 0.000 1.028 132 R CA 0.394 56.304 56.100 -0.317 0.000 1.083 132 R CB 0.230 30.276 30.300 -0.424 0.000 1.026 132 R HN 0.797 nan 8.270 nan 0.000 0.514 133 H N 0.349 119.421 119.070 0.004 0.000 2.658 133 H HA 0.361 4.915 4.556 -0.003 0.000 0.337 133 H C -1.254 174.072 175.328 -0.003 0.000 1.009 133 H CA -0.663 55.386 56.048 0.001 0.000 1.231 133 H CB 2.089 31.851 29.762 -0.001 0.000 1.508 133 H HN -0.117 nan 8.280 nan 0.000 0.517 134 V N 4.556 124.529 119.914 0.099 0.000 2.487 134 V HA 0.136 4.254 4.120 -0.003 0.000 0.298 134 V C -0.221 175.892 176.094 0.031 0.000 1.028 134 V CA -0.841 61.488 62.300 0.048 0.000 0.860 134 V CB 2.311 34.147 31.823 0.022 0.000 0.991 134 V HN 0.417 nan 8.190 nan 0.000 0.427 135 L N 6.835 128.069 121.223 0.018 0.000 2.264 135 L HA 0.671 5.009 4.340 -0.003 0.000 0.289 135 L C -0.452 176.413 176.870 -0.009 0.000 1.044 135 L CA 0.207 55.045 54.840 -0.003 0.000 0.807 135 L CB 1.452 43.509 42.059 -0.004 0.000 1.192 135 L HN 0.456 nan 8.230 nan 0.000 0.425 136 V N 6.158 126.058 119.914 -0.024 0.000 2.409 136 V HA 0.565 4.683 4.120 -0.003 0.000 0.291 136 V C -0.493 175.583 176.094 -0.030 0.000 1.020 136 V CA -0.622 61.664 62.300 -0.023 0.000 0.848 136 V CB 1.767 33.574 31.823 -0.027 0.000 0.990 136 V HN 0.530 nan 8.190 nan 0.000 0.430 137 V N 3.851 123.752 119.914 -0.021 0.000 2.531 137 V HA 0.461 4.579 4.120 -0.003 0.000 0.301 137 V C -0.390 175.694 176.094 -0.017 0.000 1.034 137 V CA -0.433 61.855 62.300 -0.020 0.000 0.865 137 V CB 1.924 33.738 31.823 -0.016 0.000 0.995 137 V HN 0.957 nan 8.190 nan 0.000 0.424 138 C N 3.717 123.008 119.300 -0.015 0.000 2.345 138 C HA 0.953 5.411 4.460 -0.003 0.000 0.323 138 C C 0.692 175.681 174.990 -0.002 0.000 1.276 138 C CA -0.567 58.443 59.018 -0.013 0.000 1.543 138 C CB 0.529 28.259 27.740 -0.018 0.000 2.211 138 C HN 1.122 nan 8.230 nan 0.000 0.493 139 G N 2.770 111.570 108.800 -0.001 0.000 2.706 139 G HA2 0.743 4.701 3.960 -0.003 0.000 0.297 139 G HA3 0.743 4.701 3.960 -0.003 0.000 0.297 139 G C -1.781 173.126 174.900 0.012 0.000 1.403 139 G CA -0.222 44.884 45.100 0.009 0.000 0.954 139 G HN 0.592 nan 8.290 nan 0.000 0.500 140 E N 0.521 120.736 120.200 0.025 0.000 2.331 140 E HA 0.412 4.760 4.350 -0.003 0.000 0.275 140 E C -1.264 175.358 176.600 0.036 0.000 0.895 140 E CA -0.785 55.635 56.400 0.033 0.000 0.753 140 E CB 2.797 32.525 29.700 0.046 0.000 1.216 140 E HN 0.231 nan 8.360 nan 0.000 0.434 141 V N 4.035 123.965 119.914 0.027 0.000 2.250 141 V HA 0.166 4.284 4.120 -0.003 0.000 0.268 141 V C 1.114 177.217 176.094 0.016 0.000 1.043 141 V CA -0.058 62.249 62.300 0.012 0.000 0.814 141 V CB 0.292 32.110 31.823 -0.009 0.000 1.072 141 V HN 0.609 nan 8.190 nan 0.000 0.451 142 L N 2.392 123.635 121.223 0.033 0.000 2.446 142 L HA -0.013 4.325 4.340 -0.003 0.000 0.219 142 L C 2.562 179.424 176.870 -0.014 0.000 1.116 142 L CA 1.028 55.916 54.840 0.081 0.000 0.844 142 L CB -0.194 41.938 42.059 0.122 0.000 0.970 142 L HN 0.778 nan 8.230 nan 0.000 0.457 143 S N 0.234 115.814 115.700 -0.200 0.000 2.400 143 S HA -0.229 4.239 4.470 -0.003 0.000 0.232 143 S C 1.793 176.283 174.600 -0.183 0.000 1.025 143 S CA 1.083 59.026 58.200 -0.429 0.000 0.993 143 S CB -0.331 62.344 63.200 -0.875 0.000 0.808 143 S HN 0.413 nan 8.310 nan 0.000 0.478 144 K N 0.620 120.956 120.400 -0.107 0.000 2.525 144 K HA 0.184 4.502 4.320 -0.003 0.000 0.192 144 K C 1.046 177.613 176.600 -0.055 0.000 1.029 144 K CA 0.239 56.486 56.287 -0.065 0.000 1.029 144 K CB 0.078 32.546 32.500 -0.054 0.000 0.814 144 K HN 0.342 nan 8.250 nan 0.000 0.503 145 R N 0.219 120.701 120.500 -0.030 0.000 2.700 145 R HA 0.269 4.607 4.340 -0.003 0.000 0.399 145 R C -0.416 175.906 176.300 0.038 0.000 1.115 145 R CA -0.182 55.885 56.100 -0.054 0.000 1.058 145 R CB 0.460 30.711 30.300 -0.082 0.000 1.389 145 R HN 0.052 nan 8.270 nan 0.000 0.582 146 M N 1.248 120.868 119.600 0.034 0.000 2.146 146 M HA 0.093 4.571 4.480 -0.003 0.000 0.357 146 M C -0.262 176.066 176.300 0.047 0.000 1.261 146 M CA -0.143 55.200 55.300 0.071 0.000 1.106 146 M CB 1.008 33.639 32.600 0.052 0.000 1.612 146 M HN -0.161 nan 8.290 nan 0.000 0.470 147 D N 2.585 123.029 120.400 0.074 0.000 2.396 147 D HA 0.203 4.841 4.640 -0.003 0.000 0.225 147 D C -0.032 176.297 176.300 0.049 0.000 1.121 147 D CA -0.447 53.582 54.000 0.048 0.000 0.853 147 D CB 0.885 41.720 40.800 0.057 0.000 1.043 147 D HN 0.624 nan 8.370 nan 0.000 0.500 148 C N 2.562 121.881 119.300 0.033 0.000 2.626 148 C HA 0.089 4.547 4.460 -0.003 0.000 0.266 148 C C 1.375 176.375 174.990 0.016 0.000 1.317 148 C CA -0.052 58.983 59.018 0.028 0.000 1.716 148 C CB -1.761 25.994 27.740 0.025 0.000 1.819 148 C HN 0.683 nan 8.230 nan 0.000 0.578 149 S N 1.288 116.997 115.700 0.015 0.000 2.596 149 S HA 0.048 4.516 4.470 -0.003 0.000 0.260 149 S C 0.639 175.242 174.600 0.006 0.000 1.336 149 S CA 0.098 58.302 58.200 0.008 0.000 0.993 149 S CB 0.525 63.730 63.200 0.008 0.000 0.923 149 S HN 0.349 nan 8.310 nan 0.000 0.567 150 D N 0.431 120.829 120.400 -0.004 0.000 2.178 150 D HA -0.087 4.551 4.640 -0.003 0.000 0.201 150 D C 1.959 178.263 176.300 0.006 0.000 0.980 150 D CA 1.061 55.054 54.000 -0.011 0.000 0.842 150 D CB -0.307 40.482 40.800 -0.019 0.000 0.948 150 D HN 0.649 nan 8.370 nan 0.000 0.472 151 R N 0.112 120.621 120.500 0.016 0.000 2.096 151 R HA -0.059 4.279 4.340 -0.003 0.000 0.235 151 R C 1.946 178.273 176.300 0.045 0.000 1.127 151 R CA 1.478 57.595 56.100 0.029 0.000 0.968 151 R CB -0.178 30.139 30.300 0.027 0.000 0.861 151 R HN 0.199 nan 8.270 nan 0.000 0.440 152 G N -0.717 108.111 108.800 0.047 0.000 2.887 152 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.211 152 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.211 152 G C 1.123 176.066 174.900 0.072 0.000 1.152 152 G CA -0.379 44.764 45.100 0.071 0.000 0.769 152 G HN 0.195 nan 8.290 nan 0.000 0.541 153 R N 1.378 121.908 120.500 0.049 0.000 2.133 153 R HA -0.187 4.151 4.340 -0.003 0.000 0.247 153 R C 2.416 178.763 176.300 0.079 0.000 1.151 153 R CA 1.736 57.861 56.100 0.043 0.000 0.971 153 R CB -0.173 30.125 30.300 -0.002 0.000 0.866 153 R HN 0.528 nan 8.270 nan 0.000 0.447 154 N N 0.552 119.306 118.700 0.091 0.000 2.381 154 N HA -0.162 4.576 4.740 -0.003 0.000 0.182 154 N C 1.538 177.115 175.510 0.111 0.000 1.025 154 N CA 1.114 54.239 53.050 0.126 0.000 0.888 154 N CB -0.195 38.365 38.487 0.121 0.000 0.965 154 N HN 0.216 nan 8.380 nan 0.000 0.438 155 L N 0.366 121.643 121.223 0.090 0.000 2.445 155 L HA 0.239 4.577 4.340 -0.003 0.000 0.207 155 L C 2.160 179.076 176.870 0.076 0.000 1.053 155 L CA 0.945 55.823 54.840 0.064 0.000 0.841 155 L CB -0.752 41.329 42.059 0.037 0.000 1.074 155 L HN 0.251 nan 8.230 nan 0.000 0.479 156 S N 0.543 116.301 115.700 0.097 0.000 2.419 156 S HA -0.202 4.266 4.470 -0.003 0.000 0.233 156 S C 2.035 176.697 174.600 0.103 0.000 1.016 156 S CA 1.307 59.570 58.200 0.106 0.000 0.974 156 S CB -1.228 62.033 63.200 0.101 0.000 0.786 156 S HN 0.612 nan 8.310 nan 0.000 0.492 157 I N -1.552 119.076 120.570 0.096 0.000 2.756 157 I HA 0.050 4.218 4.170 -0.003 0.000 0.262 157 I C 1.863 178.028 176.117 0.081 0.000 1.225 157 I CA 1.088 62.444 61.300 0.093 0.000 1.472 157 I CB -0.388 37.684 38.000 0.119 0.000 1.094 157 I HN 0.206 nan 8.210 nan 0.000 0.454 158 L N 0.551 121.821 121.223 0.078 0.000 2.408 158 L HA 0.288 4.626 4.340 -0.003 0.000 0.215 158 L C 0.947 177.863 176.870 0.076 0.000 1.081 158 L CA -0.004 54.870 54.840 0.057 0.000 0.840 158 L CB 0.087 42.167 42.059 0.034 0.000 1.002 158 L HN 0.140 nan 8.230 nan 0.000 0.468 159 L N 0.746 122.032 121.223 0.106 0.000 2.513 159 L HA 0.227 4.565 4.340 -0.003 0.000 0.272 159 L C 0.645 177.657 176.870 0.238 0.000 1.187 159 L CA -0.078 54.839 54.840 0.127 0.000 0.895 159 L CB 0.009 42.137 42.059 0.116 0.000 1.147 159 L HN 0.044 nan 8.230 nan 0.000 0.483 160 G N 2.174 111.089 108.800 0.192 0.000 2.714 160 G HA2 0.581 4.539 3.960 -0.003 0.000 0.292 160 G HA3 0.581 4.539 3.960 -0.003 0.000 0.292 160 G C -1.582 173.432 174.900 0.190 0.000 1.308 160 G CA -0.498 44.762 45.100 0.266 0.000 0.964 160 G HN 0.464 nan 8.290 nan 0.000 0.484 161 D N -0.988 119.550 120.400 0.229 0.000 2.342 161 D HA 0.733 5.371 4.640 -0.003 0.000 0.243 161 D C 0.307 176.689 176.300 0.136 0.000 1.019 161 D CA 0.200 54.289 54.000 0.148 0.000 0.864 161 D CB 1.917 42.802 40.800 0.141 0.000 1.315 161 D HN 0.845 nan 8.370 nan 0.000 0.468 162 G N -0.845 108.010 108.800 0.091 0.000 2.338 162 G HA2 0.637 4.595 3.960 -0.003 0.000 0.295 162 G HA3 0.637 4.595 3.960 -0.003 0.000 0.295 162 G C -1.983 172.953 174.900 0.060 0.000 1.461 162 G CA -0.369 44.777 45.100 0.078 0.000 0.817 162 G HN 0.583 nan 8.290 nan 0.000 0.556 163 A N -0.997 121.862 122.820 0.065 0.000 2.455 163 A HA 0.974 5.292 4.320 -0.003 0.000 0.300 163 A C -0.074 177.555 177.584 0.076 0.000 1.040 163 A CA 0.075 52.142 52.037 0.049 0.000 0.697 163 A CB 1.905 20.919 19.000 0.024 0.000 1.265 163 A HN 2.192 nan 8.150 nan 0.000 0.407 164 G N -0.066 108.764 108.800 0.050 0.000 2.542 164 G HA2 0.820 4.778 3.960 -0.003 0.000 0.311 164 G HA3 0.820 4.778 3.960 -0.003 0.000 0.311 164 G C -0.633 174.269 174.900 0.003 0.000 1.298 164 G CA 0.094 45.224 45.100 0.051 0.000 0.973 164 G HN 1.753 nan 8.290 nan 0.000 0.487 165 A N 0.781 123.592 122.820 -0.014 0.000 2.475 165 A HA 0.870 5.189 4.320 -0.003 0.000 0.301 165 A C -1.167 176.361 177.584 -0.093 0.000 1.059 165 A CA -0.610 51.399 52.037 -0.047 0.000 0.710 165 A CB 2.153 21.130 19.000 -0.040 0.000 1.288 165 A HN 1.224 nan 8.150 nan 0.000 0.408 166 V N 1.377 121.227 119.914 -0.107 0.000 2.841 166 V HA 0.489 4.607 4.120 -0.003 0.000 0.310 166 V C -0.587 175.442 176.094 -0.107 0.000 1.090 166 V CA -0.629 61.576 62.300 -0.158 0.000 0.930 166 V CB 1.980 33.678 31.823 -0.208 0.000 1.014 166 V HN 0.717 nan 8.190 nan 0.000 0.425 167 V N 4.650 124.499 119.914 -0.107 0.000 2.394 167 V HA 0.450 4.568 4.120 -0.003 0.000 0.282 167 V C -0.170 175.906 176.094 -0.029 0.000 1.031 167 V CA -0.459 61.812 62.300 -0.049 0.000 0.881 167 V CB 1.736 33.534 31.823 -0.041 0.000 0.982 167 V HN 0.625 nan 8.190 nan 0.000 0.451 168 V N 4.358 124.278 119.914 0.010 0.000 2.427 168 V HA 0.622 4.740 4.120 -0.003 0.000 0.286 168 V C 0.154 176.301 176.094 0.088 0.000 1.034 168 V CA -0.146 62.173 62.300 0.032 0.000 0.893 168 V CB 1.618 33.449 31.823 0.013 0.000 0.982 168 V HN 0.909 nan 8.190 nan 0.000 0.452 169 S N 2.072 117.836 115.700 0.107 0.000 2.599 169 S HA 0.798 5.266 4.470 -0.003 0.000 0.287 169 S C 0.084 174.707 174.600 0.039 0.000 1.105 169 S CA -0.450 57.817 58.200 0.111 0.000 0.899 169 S CB 1.897 65.251 63.200 0.258 0.000 1.100 169 S HN 1.137 nan 8.310 nan 0.000 0.482 170 A N 1.010 123.806 122.820 -0.040 0.000 2.531 170 A HA 0.554 4.872 4.320 -0.003 0.000 0.236 170 A C 0.675 178.271 177.584 0.021 0.000 1.062 170 A CA 0.381 52.405 52.037 -0.023 0.000 0.760 170 A CB -0.499 18.462 19.000 -0.065 0.000 0.995 170 A HN 0.957 nan 8.150 nan 0.000 0.501 171 G N -0.147 108.670 108.800 0.029 0.000 2.600 171 G HA2 0.565 4.523 3.960 -0.003 0.000 0.303 171 G HA3 0.565 4.523 3.960 -0.003 0.000 0.303 171 G C -0.188 174.725 174.900 0.022 0.000 1.253 171 G CA -0.422 44.701 45.100 0.038 0.000 0.974 171 G HN 0.685 nan 8.290 nan 0.000 0.483 172 E N -0.845 119.368 120.200 0.021 0.000 2.660 172 E HA 0.232 4.581 4.350 -0.003 0.000 0.216 172 E C -0.002 176.602 176.600 0.007 0.000 0.986 172 E CA -0.061 56.346 56.400 0.013 0.000 1.037 172 E CB 1.135 30.844 29.700 0.015 0.000 1.041 172 E HN 0.275 nan 8.360 nan 0.000 0.480 173 S N 0.102 115.804 115.700 0.003 0.000 2.536 173 S HA 0.359 4.827 4.470 -0.003 0.000 0.287 173 S C 0.363 174.957 174.600 -0.011 0.000 1.101 173 S CA -0.637 57.560 58.200 -0.005 0.000 0.950 173 S CB 1.045 64.238 63.200 -0.012 0.000 1.056 173 S HN 0.194 nan 8.310 nan 0.000 0.481 174 L N 3.313 124.530 121.223 -0.009 0.000 2.558 174 L HA 0.264 4.602 4.340 -0.003 0.000 0.225 174 L C 1.850 178.709 176.870 -0.019 0.000 1.128 174 L CA 0.517 55.351 54.840 -0.009 0.000 0.868 174 L CB -0.091 41.968 42.059 0.000 0.000 1.006 174 L HN 0.730 nan 8.230 nan 0.000 0.454 175 E N 0.095 120.279 120.200 -0.027 0.000 2.385 175 E HA -0.047 4.301 4.350 -0.003 0.000 0.194 175 E C -0.191 176.368 176.600 -0.068 0.000 1.013 175 E CA 0.345 56.723 56.400 -0.036 0.000 0.866 175 E CB 0.350 30.034 29.700 -0.026 0.000 0.832 175 E HN 0.586 nan 8.360 nan 0.000 0.500 176 D N -1.597 118.750 120.400 -0.088 0.000 2.798 176 D HA 0.490 5.128 4.640 -0.003 0.000 0.308 176 D C 0.712 176.884 176.300 -0.212 0.000 1.187 176 D CA -0.198 53.706 54.000 -0.159 0.000 1.033 176 D CB 0.284 41.006 40.800 -0.131 0.000 1.445 176 D HN -0.005 nan 8.370 nan 0.000 0.550 177 G N -0.806 107.748 108.800 -0.410 0.000 2.525 177 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.248 177 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.248 177 G C -0.801 173.770 174.900 -0.547 0.000 1.238 177 G CA -0.141 44.671 45.100 -0.480 0.000 0.926 177 G HN 1.011 nan 8.290 nan 0.000 0.574 178 L N 1.153 122.362 121.223 -0.023 0.000 2.385 178 L HA 0.498 4.836 4.340 -0.003 0.000 0.285 178 L C 1.533 178.419 176.870 0.026 0.000 1.125 178 L CA -0.067 54.861 54.840 0.148 0.000 0.890 178 L CB 0.525 42.729 42.059 0.242 0.000 1.251 178 L HN 0.540 nan 8.230 nan 0.000 0.445 179 L N 2.821 124.025 121.223 -0.032 0.000 2.109 179 L HA 0.151 4.489 4.340 -0.003 0.000 0.207 179 L C 0.605 177.474 176.870 -0.001 0.000 1.086 179 L CA 1.041 55.848 54.840 -0.056 0.000 0.760 179 L CB -0.827 41.139 42.059 -0.155 0.000 0.910 179 L HN 0.707 nan 8.230 nan 0.000 0.437 180 D N -2.183 118.224 120.400 0.011 0.000 2.648 180 D HA 0.457 5.095 4.640 -0.003 0.000 0.244 180 D C -1.703 174.641 176.300 0.073 0.000 1.244 180 D CA -0.406 53.640 54.000 0.077 0.000 0.772 180 D CB 1.482 42.392 40.800 0.183 0.000 1.379 180 D HN -0.156 nan 8.370 nan 0.000 0.428 181 L N 1.806 123.073 121.223 0.072 0.000 2.588 181 L HA 0.590 4.928 4.340 -0.003 0.000 0.263 181 L C -1.470 175.421 176.870 0.035 0.000 0.935 181 L CA -0.437 54.433 54.840 0.051 0.000 0.891 181 L CB 1.381 43.456 42.059 0.027 0.000 1.318 181 L HN 0.402 nan 8.230 nan 0.000 0.409 182 R N 5.441 125.969 120.500 0.046 0.000 2.513 182 R HA 0.716 5.054 4.340 -0.003 0.000 0.301 182 R C -1.426 174.891 176.300 0.028 0.000 0.968 182 R CA -0.640 55.486 56.100 0.044 0.000 0.872 182 R CB 2.210 32.569 30.300 0.098 0.000 1.177 182 R HN 0.493 nan 8.270 nan 0.000 0.444 183 L N 1.078 122.256 121.223 -0.076 0.000 2.322 183 L HA 0.863 5.201 4.340 -0.003 0.000 0.269 183 L C 0.460 177.191 176.870 -0.231 0.000 1.012 183 L CA -0.932 53.784 54.840 -0.208 0.000 0.815 183 L CB 2.237 43.973 42.059 -0.538 0.000 1.295 183 L HN 0.780 nan 8.230 nan 0.000 0.438 184 G N 0.116 108.560 108.800 -0.592 0.000 2.660 184 G HA2 0.809 4.767 3.960 -0.003 0.000 0.290 184 G HA3 0.809 4.767 3.960 -0.003 0.000 0.290 184 G C -2.139 171.895 174.900 -1.443 0.000 1.432 184 G CA -0.190 44.350 45.100 -0.933 0.000 0.807 184 G HN 0.836 nan 8.290 nan 0.000 0.485 185 A N -0.106 122.009 122.820 -1.176 0.000 2.604 185 A HA 0.744 5.062 4.320 -0.003 0.000 0.295 185 A C -2.196 175.208 177.584 -0.300 0.000 1.067 185 A CA -0.455 51.110 52.037 -0.787 0.000 0.683 185 A CB 2.410 21.245 19.000 -0.275 0.000 1.281 185 A HN 0.759 nan 8.150 nan 0.000 0.407 186 D N 0.974 121.418 120.400 0.073 0.000 2.323 186 D HA 0.417 5.055 4.640 -0.003 0.000 0.242 186 D C 1.024 177.520 176.300 0.326 0.000 1.347 186 D CA 0.439 54.644 54.000 0.343 0.000 0.988 186 D CB 1.022 42.231 40.800 0.683 0.000 1.314 186 D HN 0.694 nan 8.370 nan 0.000 0.564 187 G N 2.565 111.488 108.800 0.206 0.000 2.535 187 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.218 187 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.218 187 G C 1.287 176.290 174.900 0.172 0.000 1.122 187 G CA 0.053 45.277 45.100 0.208 0.000 0.769 187 G HN 0.452 nan 8.290 nan 0.000 0.549 188 N N -0.074 118.695 118.700 0.114 0.000 2.348 188 N HA -0.100 4.638 4.740 -0.003 0.000 0.185 188 N C 0.579 175.959 175.510 -0.216 0.000 1.019 188 N CA 0.797 53.802 53.050 -0.074 0.000 0.880 188 N CB -0.159 38.225 38.487 -0.172 0.000 0.965 188 N HN 0.483 nan 8.380 nan 0.000 0.437 189 Y N -0.783 119.570 120.300 0.087 0.000 2.532 189 Y HA 0.149 4.697 4.550 -0.003 0.000 0.283 189 Y C 1.404 177.371 175.900 0.111 0.000 1.181 189 Y CA -0.630 57.496 58.100 0.044 0.000 1.256 189 Y CB -0.523 37.892 38.460 -0.074 0.000 1.112 189 Y HN -0.071 nan 8.280 nan 0.000 0.521 190 F N 2.175 122.176 119.950 0.084 0.000 2.154 190 F HA -0.298 4.227 4.527 -0.003 0.000 0.301 190 F C 2.065 177.903 175.800 0.063 0.000 1.087 190 F CA 2.048 60.084 58.000 0.060 0.000 1.274 190 F CB 0.076 39.093 39.000 0.028 0.000 1.009 190 F HN 0.256 nan 8.300 nan 0.000 0.485 191 D N -0.097 120.450 120.400 0.245 0.000 2.349 191 D HA -0.118 4.520 4.640 -0.003 0.000 0.224 191 D C 1.950 178.308 176.300 0.097 0.000 1.029 191 D CA 0.527 54.622 54.000 0.158 0.000 0.879 191 D CB -0.940 39.956 40.800 0.160 0.000 0.906 191 D HN 0.411 nan 8.370 nan 0.000 0.528 192 L N -0.726 120.564 121.223 0.112 0.000 2.079 192 L HA 0.020 4.358 4.340 -0.003 0.000 0.210 192 L C 1.106 178.019 176.870 0.073 0.000 1.081 192 L CA 0.899 55.815 54.840 0.128 0.000 0.752 192 L CB -0.086 42.091 42.059 0.196 0.000 0.896 192 L HN 0.159 nan 8.230 nan 0.000 0.433 193 L N 0.387 121.613 121.223 0.004 0.000 2.676 193 L HA 0.363 4.701 4.340 -0.003 0.000 0.262 193 L C -0.953 175.872 176.870 -0.075 0.000 0.965 193 L CA -0.289 54.540 54.840 -0.018 0.000 0.920 193 L CB 1.352 43.378 42.059 -0.055 0.000 1.260 193 L HN 0.031 nan 8.230 nan 0.000 0.422 194 M N 2.210 121.806 119.600 -0.006 0.000 2.520 194 M HA 0.639 5.117 4.480 -0.003 0.000 0.283 194 M C -1.685 174.662 176.300 0.077 0.000 1.237 194 M CA -0.431 54.837 55.300 -0.053 0.000 0.885 194 M CB 2.572 35.081 32.600 -0.150 0.000 1.727 194 M HN 0.271 nan 8.290 nan 0.000 0.468 195 T N 1.970 116.554 114.554 0.051 0.000 2.809 195 T HA 0.590 4.938 4.350 -0.003 0.000 0.296 195 T C 0.874 175.582 174.700 0.014 0.000 1.015 195 T CA -0.213 61.891 62.100 0.008 0.000 0.954 195 T CB 1.572 70.384 68.868 -0.093 0.000 0.950 195 T HN 0.781 nan 8.240 nan 0.000 0.450 196 A N 2.789 125.618 122.820 0.015 0.000 1.969 196 A HA 0.525 4.843 4.320 -0.003 0.000 0.218 196 A C 1.230 178.794 177.584 -0.034 0.000 1.169 196 A CA 0.909 52.962 52.037 0.026 0.000 0.635 196 A CB -0.077 18.936 19.000 0.022 0.000 0.810 196 A HN 0.936 nan 8.150 nan 0.000 0.445 197 A N -0.722 122.043 122.820 -0.091 0.000 2.539 197 A HA 0.675 4.993 4.320 -0.003 0.000 0.296 197 A C -3.016 174.437 177.584 -0.218 0.000 1.073 197 A CA -1.707 50.221 52.037 -0.182 0.000 0.700 197 A CB 0.999 19.904 19.000 -0.158 0.000 1.296 197 A HN 0.087 nan 8.150 nan 0.000 0.405 198 P HA 0.545 nan 4.420 nan 0.000 0.274 198 P C 0.097 176.888 177.300 -0.850 0.000 1.237 198 P CA 0.162 62.823 63.100 -0.731 0.000 0.793 198 P CB 1.429 32.484 31.700 -1.075 0.000 0.977 199 G N -0.637 107.600 108.800 -0.939 0.000 2.519 199 G HA2 0.306 4.264 3.960 -0.003 0.000 0.292 199 G HA3 0.306 4.264 3.960 -0.003 0.000 0.292 199 G C 0.242 175.175 174.900 0.055 0.000 1.507 199 G CA -0.151 44.778 45.100 -0.285 0.000 0.806 199 G HN 0.402 nan 8.290 nan 0.000 0.523 200 S N -0.639 115.218 115.700 0.262 0.000 2.603 200 S HA 0.266 4.734 4.470 -0.003 0.000 0.220 200 S C 2.149 176.806 174.600 0.095 0.000 0.967 200 S CA 1.310 59.639 58.200 0.215 0.000 0.920 200 S CB 0.400 63.709 63.200 0.181 0.000 0.773 200 S HN 1.518 nan 8.310 nan 0.000 0.529 201 A N 1.499 124.352 122.820 0.056 0.000 2.014 201 A HA 0.242 4.560 4.320 -0.003 0.000 0.218 201 A C 1.423 179.017 177.584 0.016 0.000 1.163 201 A CA 0.410 52.462 52.037 0.024 0.000 0.652 201 A CB -0.502 18.504 19.000 0.011 0.000 0.808 201 A HN 0.486 nan 8.150 nan 0.000 0.449 202 S N 0.286 115.993 115.700 0.010 0.000 2.603 202 S HA 0.308 4.776 4.470 -0.003 0.000 0.268 202 S C -1.447 173.166 174.600 0.021 0.000 1.317 202 S CA -0.819 57.381 58.200 0.001 0.000 1.012 202 S CB 0.628 63.810 63.200 -0.028 0.000 0.926 202 S HN 0.163 nan 8.310 nan 0.000 0.539 203 P HA -0.060 nan 4.420 nan 0.000 0.216 203 P C 0.574 177.894 177.300 0.034 0.000 1.153 203 P CA 1.270 64.382 63.100 0.020 0.000 0.858 203 P CB -0.057 31.650 31.700 0.011 0.000 0.789 204 T N -6.619 107.959 114.554 0.041 0.000 2.901 204 T HA 0.351 4.699 4.350 -0.003 0.000 0.293 204 T C 0.409 175.175 174.700 0.110 0.000 1.084 204 T CA -0.766 61.379 62.100 0.076 0.000 1.008 204 T CB 0.733 69.635 68.868 0.057 0.000 1.170 204 T HN -0.210 nan 8.240 nan 0.000 0.509 205 F N 0.870 120.800 119.950 -0.032 0.000 2.095 205 F HA 0.238 4.764 4.527 -0.001 0.000 0.298 205 F C 0.987 176.756 175.800 -0.052 0.000 1.104 205 F CA 1.138 59.112 58.000 -0.045 0.000 1.232 205 F CB -0.182 38.777 39.000 -0.069 0.000 0.987 205 F HN 0.425 nan 8.300 nan 0.000 0.475 206 L N 1.029 122.271 121.223 0.032 0.000 2.603 206 L HA 0.179 4.517 4.340 -0.003 0.000 0.242 206 L C -0.321 176.530 176.870 -0.031 0.000 1.169 206 L CA -0.351 54.452 54.840 -0.062 0.000 1.029 206 L CB -0.030 42.012 42.059 -0.027 0.000 1.361 206 L HN -0.038 nan 8.230 nan 0.000 0.439 207 D N 1.516 121.891 120.400 -0.042 0.000 2.401 207 D HA -0.036 4.602 4.640 -0.003 0.000 0.254 207 D C 0.839 177.122 176.300 -0.029 0.000 1.192 207 D CA 0.147 54.133 54.000 -0.023 0.000 0.885 207 D CB 1.148 41.935 40.800 -0.022 0.000 1.147 207 D HN 0.497 nan 8.370 nan 0.000 0.478 208 E N 2.920 123.109 120.200 -0.018 0.000 2.097 208 E HA -0.235 4.113 4.350 -0.003 0.000 0.196 208 E C 1.341 177.929 176.600 -0.019 0.000 1.000 208 E CA 1.232 57.621 56.400 -0.018 0.000 0.804 208 E CB 0.129 29.822 29.700 -0.011 0.000 0.740 208 E HN 0.499 nan 8.360 nan 0.000 0.454 209 N N 0.235 118.926 118.700 -0.016 0.000 2.106 209 N HA -0.123 4.615 4.740 -0.003 0.000 0.188 209 N C 1.913 177.412 175.510 -0.018 0.000 1.029 209 N CA 0.847 53.888 53.050 -0.014 0.000 0.848 209 N CB -0.556 37.925 38.487 -0.009 0.000 1.007 209 N HN -0.017 nan 8.380 nan 0.000 0.423 210 V N 1.631 121.531 119.914 -0.023 0.000 2.287 210 V HA -0.206 3.912 4.120 -0.003 0.000 0.248 210 V C 2.319 178.391 176.094 -0.036 0.000 1.053 210 V CA 1.368 63.651 62.300 -0.029 0.000 1.027 210 V CB -0.644 31.156 31.823 -0.039 0.000 0.646 210 V HN 0.253 nan 8.190 nan 0.000 0.447 211 L N -0.557 120.640 121.223 -0.044 0.000 2.046 211 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 211 L C 2.731 179.581 176.870 -0.034 0.000 1.077 211 L CA 1.928 56.740 54.840 -0.047 0.000 0.747 211 L CB -0.662 41.366 42.059 -0.051 0.000 0.896 211 L HN 0.253 nan 8.230 nan 0.000 0.432 212 R N 0.680 121.165 120.500 -0.025 0.000 2.105 212 R HA -0.193 4.145 4.340 -0.003 0.000 0.239 212 R C 1.678 177.968 176.300 -0.016 0.000 1.135 212 R CA 1.623 57.712 56.100 -0.018 0.000 0.967 212 R CB -0.036 30.256 30.300 -0.014 0.000 0.861 212 R HN 0.420 nan 8.270 nan 0.000 0.442 213 E N -1.414 118.777 120.200 -0.015 0.000 2.476 213 E HA 0.085 4.433 4.350 -0.003 0.000 0.191 213 E C 0.466 177.060 176.600 -0.010 0.000 1.064 213 E CA 0.368 56.762 56.400 -0.010 0.000 0.866 213 E CB 0.685 30.380 29.700 -0.007 0.000 0.952 213 E HN 0.647 nan 8.360 nan 0.000 0.492 214 G N 0.494 109.284 108.800 -0.018 0.000 2.141 214 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.231 214 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.231 214 G C 0.910 175.795 174.900 -0.026 0.000 0.984 214 G CA -0.066 45.022 45.100 -0.019 0.000 0.660 214 G HN 0.469 nan 8.290 nan 0.000 0.525 215 G N 0.463 109.243 108.800 -0.032 0.000 2.479 215 G HA2 0.207 4.165 3.960 -0.003 0.000 0.220 215 G HA3 0.207 4.165 3.960 -0.003 0.000 0.220 215 G C 1.543 176.403 174.900 -0.066 0.000 1.115 215 G CA 1.431 46.508 45.100 -0.039 0.000 0.757 215 G HN 1.490 nan 8.290 nan 0.000 0.560 216 G N -0.387 108.362 108.800 -0.085 0.000 3.026 216 G HA2 0.239 4.197 3.960 -0.003 0.000 0.208 216 G HA3 0.239 4.197 3.960 -0.003 0.000 0.208 216 G C 0.375 175.176 174.900 -0.166 0.000 1.169 216 G CA -0.193 44.832 45.100 -0.124 0.000 0.788 216 G HN 0.287 nan 8.290 nan 0.000 0.533 217 E N 0.090 120.214 120.200 -0.126 0.000 2.222 217 E HA 0.344 4.692 4.350 -0.003 0.000 0.272 217 E C -0.598 175.943 176.600 -0.098 0.000 0.982 217 E CA -1.029 55.291 56.400 -0.134 0.000 0.842 217 E CB 1.174 30.855 29.700 -0.032 0.000 1.144 217 E HN 0.038 nan 8.360 nan 0.000 0.397 218 F N 1.205 121.149 119.950 -0.010 0.000 2.607 218 F HA 0.010 4.535 4.527 -0.003 0.000 0.374 218 F C 0.690 176.491 175.800 0.001 0.000 1.104 218 F CA -0.061 57.933 58.000 -0.010 0.000 1.296 218 F CB 0.005 39.002 39.000 -0.004 0.000 1.085 218 F HN 0.168 nan 8.300 nan 0.000 0.584 219 L N 5.881 127.230 121.223 0.210 0.000 2.342 219 L HA 0.476 4.814 4.340 -0.003 0.000 0.276 219 L C -0.733 176.201 176.870 0.107 0.000 0.997 219 L CA -0.530 54.387 54.840 0.128 0.000 0.838 219 L CB 1.183 43.296 42.059 0.090 0.000 1.224 219 L HN 0.677 nan 8.230 nan 0.000 0.416 220 M N 4.703 124.359 119.600 0.094 0.000 2.268 220 M HA 0.516 4.994 4.480 -0.003 0.000 0.344 220 M C -0.618 175.732 176.300 0.083 0.000 1.106 220 M CA -0.446 54.899 55.300 0.075 0.000 1.010 220 M CB 1.006 33.640 32.600 0.056 0.000 1.649 220 M HN 0.534 nan 8.290 nan 0.000 0.443 221 R N 3.609 124.163 120.500 0.090 0.000 2.308 221 R HA 0.216 4.554 4.340 -0.003 0.000 0.325 221 R C 1.155 177.524 176.300 0.114 0.000 1.161 221 R CA -0.024 56.134 56.100 0.097 0.000 1.022 221 R CB 0.324 30.685 30.300 0.102 0.000 1.091 221 R HN 1.053 nan 8.270 nan 0.000 0.497 222 G N 2.230 111.096 108.800 0.109 0.000 2.453 222 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.215 222 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.215 222 G C 1.488 176.484 174.900 0.161 0.000 1.201 222 G CA 0.448 45.628 45.100 0.133 0.000 0.784 222 G HN 0.369 nan 8.290 nan 0.000 0.545 223 R N 1.450 122.018 120.500 0.112 0.000 2.066 223 R HA 0.015 4.353 4.340 -0.003 0.000 0.232 223 R C 0.037 176.420 176.300 0.139 0.000 1.131 223 R CA 1.373 57.525 56.100 0.088 0.000 0.955 223 R CB -1.326 28.984 30.300 0.016 0.000 0.851 223 R HN 0.321 nan 8.270 nan 0.000 0.432 224 P HA -0.141 nan 4.420 nan 0.000 0.216 224 P C 1.365 178.786 177.300 0.201 0.000 1.150 224 P CA 1.487 64.684 63.100 0.162 0.000 0.837 224 P CB -0.163 31.630 31.700 0.155 0.000 0.786 225 M N -2.387 117.334 119.600 0.201 0.000 2.200 225 M HA -0.107 4.371 4.480 -0.003 0.000 0.265 225 M C 1.977 178.366 176.300 0.148 0.000 1.066 225 M CA 1.607 57.030 55.300 0.206 0.000 1.127 225 M CB -0.494 32.224 32.600 0.196 0.000 1.379 225 M HN -0.179 nan 8.290 nan 0.000 0.420 226 F N 1.262 121.223 119.950 0.019 0.000 2.069 226 F HA -0.297 4.228 4.527 -0.003 0.000 0.298 226 F C 2.074 177.831 175.800 -0.072 0.000 1.113 226 F CA 2.143 60.124 58.000 -0.032 0.000 1.214 226 F CB -0.095 38.895 39.000 -0.017 0.000 0.978 226 F HN 0.207 nan 8.300 nan 0.000 0.474 227 E N -1.150 119.235 120.200 0.309 0.000 2.051 227 E HA -0.291 4.057 4.350 -0.003 0.000 0.192 227 E C 2.204 178.813 176.600 0.015 0.000 0.991 227 E CA 1.390 57.890 56.400 0.167 0.000 0.799 227 E CB -0.624 29.159 29.700 0.137 0.000 0.748 227 E HN 0.591 nan 8.360 nan 0.000 0.449 228 H N 0.258 119.264 119.070 -0.106 0.000 2.357 228 H HA -0.049 4.505 4.556 -0.003 0.000 0.301 228 H C 2.076 177.072 175.328 -0.554 0.000 1.082 228 H CA 1.286 57.172 56.048 -0.270 0.000 1.342 228 H CB 0.188 29.794 29.762 -0.259 0.000 1.389 228 H HN 0.165 nan 8.280 nan 0.000 0.511 229 A N 0.736 123.111 122.820 -0.742 0.000 1.865 229 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 229 A C 2.774 179.906 177.584 -0.753 0.000 1.191 229 A CA 2.463 53.711 52.037 -1.314 0.000 0.623 229 A CB -0.997 17.507 19.000 -0.826 0.000 0.826 229 A HN 0.650 nan 8.150 nan 0.000 0.444 230 S N -0.314 115.102 115.700 -0.472 0.000 2.356 230 S HA -0.288 4.180 4.470 -0.003 0.000 0.223 230 S C 2.002 176.428 174.600 -0.290 0.000 1.032 230 S CA 1.602 59.609 58.200 -0.322 0.000 1.005 230 S CB -0.701 62.377 63.200 -0.203 0.000 0.867 230 S HN 0.669 nan 8.310 nan 0.000 0.449 231 Q N 0.730 120.353 119.800 -0.296 0.000 2.084 231 Q HA -0.065 4.273 4.340 -0.003 0.000 0.202 231 Q C 2.429 178.207 176.000 -0.370 0.000 0.978 231 Q CA 1.903 57.541 55.803 -0.274 0.000 0.844 231 Q CB -0.605 27.998 28.738 -0.226 0.000 0.898 231 Q HN 0.647 nan 8.270 nan 0.000 0.426 232 T N 1.252 115.469 114.554 -0.562 0.000 2.737 232 T HA -0.090 4.258 4.350 -0.003 0.000 0.265 232 T C 1.871 176.333 174.700 -0.397 0.000 1.038 232 T CA 0.874 62.600 62.100 -0.622 0.000 1.144 232 T CB -0.225 68.160 68.868 -0.805 0.000 0.866 232 T HN 0.151 nan 8.240 nan 0.000 0.434 233 L N 0.740 121.774 121.223 -0.314 0.000 2.042 233 L HA -0.105 4.233 4.340 -0.003 0.000 0.210 233 L C 2.680 179.471 176.870 -0.131 0.000 1.076 233 L CA 0.963 55.711 54.840 -0.155 0.000 0.749 233 L CB -0.722 41.264 42.059 -0.122 0.000 0.893 233 L HN 0.139 nan 8.230 nan 0.000 0.432 234 V N -0.272 119.545 119.914 -0.161 0.000 2.343 234 V HA -0.298 3.820 4.120 -0.003 0.000 0.247 234 V C 2.676 178.700 176.094 -0.116 0.000 1.051 234 V CA 1.903 64.127 62.300 -0.125 0.000 1.036 234 V CB -0.636 31.111 31.823 -0.127 0.000 0.654 234 V HN 0.441 nan 8.190 nan 0.000 0.451 235 R N 0.516 120.921 120.500 -0.158 0.000 2.070 235 R HA -0.156 4.182 4.340 -0.003 0.000 0.233 235 R C 2.373 178.611 176.300 -0.103 0.000 1.137 235 R CA 2.320 58.335 56.100 -0.141 0.000 0.945 235 R CB -0.368 29.811 30.300 -0.202 0.000 0.845 235 R HN 0.696 nan 8.270 nan 0.000 0.430 236 I N -2.025 118.473 120.570 -0.120 0.000 2.546 236 I HA 0.024 4.192 4.170 -0.003 0.000 0.255 236 I C 2.210 178.334 176.117 0.012 0.000 1.163 236 I CA 1.365 62.643 61.300 -0.036 0.000 1.457 236 I CB -0.481 37.516 38.000 -0.004 0.000 1.092 236 I HN 0.098 nan 8.210 nan 0.000 0.434 237 A N 2.349 125.166 122.820 -0.006 0.000 1.858 237 A HA -0.035 4.283 4.320 -0.003 0.000 0.216 237 A C 2.449 180.039 177.584 0.009 0.000 1.190 237 A CA 1.926 53.970 52.037 0.011 0.000 0.617 237 A CB -1.686 17.312 19.000 -0.004 0.000 0.827 237 A HN 0.519 nan 8.150 nan 0.000 0.443 238 G N -0.412 108.380 108.800 -0.013 0.000 2.476 238 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.218 238 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.218 238 G C 1.424 176.330 174.900 0.009 0.000 1.164 238 G CA 1.124 46.218 45.100 -0.010 0.000 0.768 238 G HN 0.674 nan 8.290 nan 0.000 0.560 239 E N -0.595 119.612 120.200 0.012 0.000 2.077 239 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 239 E C 2.351 178.987 176.600 0.059 0.000 0.989 239 E CA 1.270 57.687 56.400 0.028 0.000 0.800 239 E CB -0.200 29.519 29.700 0.032 0.000 0.746 239 E HN 0.427 nan 8.360 nan 0.000 0.452 240 M N 0.860 120.509 119.600 0.082 0.000 2.086 240 M HA -0.127 4.351 4.480 -0.003 0.000 0.261 240 M C 1.896 178.301 176.300 0.176 0.000 1.067 240 M CA 1.552 56.936 55.300 0.140 0.000 1.116 240 M CB -0.169 32.502 32.600 0.120 0.000 1.348 240 M HN 0.039 nan 8.290 nan 0.000 0.407 241 L N -0.450 120.834 121.223 0.103 0.000 2.046 241 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 241 L C 2.575 179.497 176.870 0.087 0.000 1.077 241 L CA 1.200 56.096 54.840 0.092 0.000 0.747 241 L CB -1.275 40.811 42.059 0.045 0.000 0.896 241 L HN 0.437 nan 8.230 nan 0.000 0.432 242 A N 0.190 123.041 122.820 0.052 0.000 1.902 242 A HA -0.183 4.136 4.320 -0.003 0.000 0.217 242 A C 2.501 180.087 177.584 0.003 0.000 1.181 242 A CA 1.722 53.773 52.037 0.024 0.000 0.623 242 A CB -0.757 18.248 19.000 0.009 0.000 0.818 242 A HN 0.403 nan 8.150 nan 0.000 0.443 243 A N -1.717 121.097 122.820 -0.010 0.000 2.125 243 A HA -0.152 4.166 4.320 -0.003 0.000 0.219 243 A C 1.635 179.016 177.584 -0.339 0.000 1.156 243 A CA 1.412 53.359 52.037 -0.151 0.000 0.671 243 A CB -0.642 18.259 19.000 -0.164 0.000 0.794 243 A HN 0.697 nan 8.150 nan 0.000 0.459 244 H N -1.241 117.835 119.070 0.011 0.000 2.581 244 H HA 0.199 4.753 4.556 -0.003 0.000 0.275 244 H C -0.433 174.899 175.328 0.006 0.000 1.126 244 H CA 0.202 56.256 56.048 0.009 0.000 1.097 244 H CB 0.103 29.872 29.762 0.012 0.000 1.626 244 H HN 0.647 nan 8.280 nan 0.000 0.565 245 E N 1.225 121.462 120.200 0.062 0.000 2.328 245 E HA -0.196 4.152 4.350 -0.003 0.000 0.233 245 E C -0.641 175.990 176.600 0.051 0.000 1.219 245 E CA 0.141 56.566 56.400 0.041 0.000 0.717 245 E CB -1.239 28.476 29.700 0.024 0.000 1.210 245 E HN 0.450 nan 8.360 nan 0.000 0.381 246 L N -0.267 120.996 121.223 0.066 0.000 2.322 246 L HA 0.618 4.956 4.340 -0.003 0.000 0.269 246 L C 0.890 177.778 176.870 0.029 0.000 1.012 246 L CA -0.642 54.226 54.840 0.048 0.000 0.815 246 L CB 1.758 43.850 42.059 0.055 0.000 1.295 246 L HN 0.106 nan 8.230 nan 0.000 0.438 247 T N -2.568 111.995 114.554 0.015 0.000 2.910 247 T HA 0.439 4.787 4.350 -0.003 0.000 0.287 247 T C 0.925 175.624 174.700 -0.003 0.000 1.050 247 T CA -0.836 61.266 62.100 0.003 0.000 1.011 247 T CB 1.092 69.958 68.868 -0.003 0.000 1.195 247 T HN 0.437 nan 8.240 nan 0.000 0.540 248 L N 0.211 121.425 121.223 -0.015 0.000 2.261 248 L HA -0.038 4.300 4.340 -0.003 0.000 0.216 248 L C 2.359 179.213 176.870 -0.026 0.000 1.114 248 L CA 1.492 56.316 54.840 -0.026 0.000 0.777 248 L CB -0.587 41.444 42.059 -0.047 0.000 0.910 248 L HN 0.823 nan 8.230 nan 0.000 0.440 249 D N 0.009 120.399 120.400 -0.016 0.000 2.221 249 D HA -0.209 4.429 4.640 -0.003 0.000 0.204 249 D C 1.570 177.867 176.300 -0.006 0.000 0.982 249 D CA 1.091 55.086 54.000 -0.009 0.000 0.857 249 D CB 0.118 40.916 40.800 -0.003 0.000 0.934 249 D HN 0.281 nan 8.370 nan 0.000 0.475 250 D N -0.525 119.873 120.400 -0.004 0.000 2.347 250 D HA -0.008 4.630 4.640 -0.003 0.000 0.213 250 D C 0.313 176.612 176.300 -0.002 0.000 0.985 250 D CA 0.212 54.212 54.000 -0.000 0.000 0.879 250 D CB 0.701 41.504 40.800 0.006 0.000 0.919 250 D HN 0.272 nan 8.370 nan 0.000 0.526 251 I N 1.715 122.279 120.570 -0.009 0.000 2.359 251 I HA 0.078 4.246 4.170 -0.003 0.000 0.294 251 I C 1.039 177.132 176.117 -0.040 0.000 0.987 251 I CA -0.310 60.987 61.300 -0.006 0.000 1.225 251 I CB 1.750 39.749 38.000 -0.000 0.000 1.366 251 I HN -0.229 nan 8.210 nan 0.000 0.466 252 D N 3.940 124.318 120.400 -0.037 0.000 2.301 252 D HA 0.047 4.685 4.640 -0.003 0.000 0.206 252 D C 0.238 176.260 176.300 -0.462 0.000 0.979 252 D CA 1.020 54.913 54.000 -0.179 0.000 0.874 252 D CB 0.661 41.415 40.800 -0.076 0.000 0.968 252 D HN 0.489 nan 8.370 nan 0.000 0.510 253 H N -0.080 118.995 119.070 0.009 0.000 2.856 253 H HA 0.368 4.922 4.556 -0.003 0.000 0.355 253 H C -0.901 174.430 175.328 0.005 0.000 1.079 253 H CA -0.476 55.574 56.048 0.003 0.000 1.240 253 H CB 2.564 32.338 29.762 0.020 0.000 1.701 253 H HN -0.264 nan 8.280 nan 0.000 0.527 254 V N 5.175 125.148 119.914 0.097 0.000 2.357 254 V HA 0.245 4.364 4.120 -0.003 0.000 0.284 254 V C -0.024 176.054 176.094 -0.025 0.000 1.018 254 V CA -0.611 61.743 62.300 0.091 0.000 0.841 254 V CB 1.500 33.438 31.823 0.191 0.000 0.991 254 V HN 0.505 nan 8.190 nan 0.000 0.437 255 I N 4.328 124.873 120.570 -0.042 0.000 2.382 255 I HA 0.444 4.612 4.170 -0.003 0.000 0.285 255 I C -0.125 175.933 176.117 -0.098 0.000 1.007 255 I CA -0.027 61.183 61.300 -0.150 0.000 1.142 255 I CB 1.318 39.263 38.000 -0.091 0.000 1.289 255 I HN 0.555 nan 8.210 nan 0.000 0.453 256 C N 4.497 123.694 119.300 -0.172 0.000 2.529 256 C HA 0.425 4.883 4.460 -0.003 0.000 0.329 256 C C 0.651 175.608 174.990 -0.056 0.000 1.194 256 C CA -0.563 58.410 59.018 -0.075 0.000 1.779 256 C CB 1.349 29.038 27.740 -0.086 0.000 2.322 256 C HN 0.789 nan 8.230 nan 0.000 0.500 257 H N 1.642 120.684 119.070 -0.047 0.000 2.983 257 H HA 0.070 4.624 4.556 -0.003 0.000 0.361 257 H C -0.118 175.167 175.328 -0.072 0.000 1.145 257 H CA 1.170 57.194 56.048 -0.040 0.000 1.404 257 H CB 0.613 30.385 29.762 0.017 0.000 1.356 257 H HN 0.552 nan 8.280 nan 0.000 0.612 258 Q N 5.404 124.702 119.800 -0.836 0.000 2.849 258 Q HA 0.169 4.507 4.340 -0.003 0.000 0.289 258 Q C -2.058 173.552 176.000 -0.649 0.000 1.012 258 Q CA -1.684 53.786 55.803 -0.555 0.000 0.899 258 Q CB 1.570 30.128 28.738 -0.300 0.000 1.235 258 Q HN 0.698 nan 8.270 nan 0.000 0.457 259 P HA -0.063 nan 4.420 nan 0.000 0.221 259 P C -0.083 177.113 177.300 -0.173 0.000 1.155 259 P CA 0.839 63.743 63.100 -0.326 0.000 0.812 259 P CB 0.833 32.442 31.700 -0.151 0.000 0.801 260 N N -2.175 116.417 118.700 -0.181 0.000 2.928 260 N HA 0.106 4.844 4.740 -0.003 0.000 0.247 260 N C -0.020 175.419 175.510 -0.119 0.000 1.141 260 N CA -0.511 52.470 53.050 -0.114 0.000 0.977 260 N CB 0.529 38.951 38.487 -0.110 0.000 1.663 260 N HN -0.308 nan 8.380 nan 0.000 0.509 261 L N 2.448 123.633 121.223 -0.064 0.000 2.217 261 L HA 0.218 4.556 4.340 -0.003 0.000 0.211 261 L C 1.943 178.803 176.870 -0.017 0.000 1.107 261 L CA 1.463 56.279 54.840 -0.039 0.000 0.783 261 L CB -0.331 41.719 42.059 -0.015 0.000 0.919 261 L HN 0.591 nan 8.230 nan 0.000 0.442 262 R N -0.293 120.209 120.500 0.003 0.000 2.115 262 R HA 0.036 4.374 4.340 -0.003 0.000 0.226 262 R C 2.202 178.483 176.300 -0.031 0.000 1.100 262 R CA 1.304 57.458 56.100 0.089 0.000 0.980 262 R CB -0.861 29.593 30.300 0.258 0.000 0.875 262 R HN 0.426 nan 8.270 nan 0.000 0.445 263 I N 0.803 121.144 120.570 -0.382 0.000 2.179 263 I HA -0.260 3.908 4.170 -0.003 0.000 0.242 263 I C 2.211 178.185 176.117 -0.238 0.000 1.088 263 I CA 1.184 62.116 61.300 -0.614 0.000 1.357 263 I CB -0.360 37.221 38.000 -0.698 0.000 1.051 263 I HN 0.018 nan 8.210 nan 0.000 0.409 264 L N 0.292 121.451 121.223 -0.107 0.000 2.042 264 L HA -0.258 4.080 4.340 -0.003 0.000 0.210 264 L C 2.218 179.151 176.870 0.105 0.000 1.076 264 L CA 1.297 56.197 54.840 0.099 0.000 0.749 264 L CB -0.824 41.317 42.059 0.137 0.000 0.893 264 L HN 0.267 nan 8.230 nan 0.000 0.432 265 D N 0.323 120.751 120.400 0.047 0.000 2.116 265 D HA -0.203 4.435 4.640 -0.003 0.000 0.193 265 D C 2.228 178.501 176.300 -0.045 0.000 0.998 265 D CA 1.686 55.692 54.000 0.009 0.000 0.836 265 D CB -0.129 40.689 40.800 0.031 0.000 0.951 265 D HN 0.339 nan 8.370 nan 0.000 0.449 266 A N 0.491 123.295 122.820 -0.025 0.000 1.877 266 A HA -0.149 4.169 4.320 -0.003 0.000 0.216 266 A C 2.566 180.095 177.584 -0.092 0.000 1.186 266 A CA 1.492 53.511 52.037 -0.029 0.000 0.620 266 A CB -0.800 18.220 19.000 0.033 0.000 0.822 266 A HN 0.157 nan 8.150 nan 0.000 0.443 267 V N 0.104 119.948 119.914 -0.117 0.000 2.295 267 V HA -0.329 3.789 4.120 -0.003 0.000 0.246 267 V C 2.749 178.692 176.094 -0.252 0.000 1.049 267 V CA 2.368 64.581 62.300 -0.145 0.000 1.024 267 V CB -0.879 30.895 31.823 -0.081 0.000 0.648 267 V HN 0.797 nan 8.190 nan 0.000 0.447 268 Q N 0.422 119.978 119.800 -0.405 0.000 2.084 268 Q HA -0.272 4.066 4.340 -0.003 0.000 0.202 268 Q C 2.299 178.102 176.000 -0.328 0.000 0.978 268 Q CA 2.242 57.673 55.803 -0.621 0.000 0.844 268 Q CB -0.132 28.102 28.738 -0.840 0.000 0.898 268 Q HN 0.893 nan 8.270 nan 0.000 0.426 269 E N -0.333 119.740 120.200 -0.211 0.000 2.107 269 E HA -0.228 4.120 4.350 -0.003 0.000 0.191 269 E C 1.977 178.508 176.600 -0.116 0.000 0.982 269 E CA 1.022 57.340 56.400 -0.136 0.000 0.809 269 E CB -0.227 29.421 29.700 -0.087 0.000 0.756 269 E HN 0.456 nan 8.360 nan 0.000 0.459 270 Q N 0.519 120.250 119.800 -0.115 0.000 2.079 270 Q HA -0.021 4.317 4.340 -0.003 0.000 0.200 270 Q C 2.359 178.298 176.000 -0.101 0.000 0.974 270 Q CA 1.314 57.061 55.803 -0.094 0.000 0.840 270 Q CB 0.022 28.708 28.738 -0.087 0.000 0.898 270 Q HN 0.358 nan 8.270 nan 0.000 0.430 271 L N -0.953 120.191 121.223 -0.131 0.000 2.341 271 L HA 0.101 4.439 4.340 -0.003 0.000 0.214 271 L C 0.914 177.711 176.870 -0.121 0.000 1.115 271 L CA 0.395 55.162 54.840 -0.121 0.000 0.820 271 L CB -0.104 41.874 42.059 -0.134 0.000 0.944 271 L HN 0.392 nan 8.230 nan 0.000 0.452 272 G N 1.690 110.403 108.800 -0.146 0.000 2.368 272 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.290 272 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.290 272 G C -0.154 174.654 174.900 -0.154 0.000 1.098 272 G CA -0.303 44.718 45.100 -0.131 0.000 1.073 272 G HN 0.259 nan 8.290 nan 0.000 0.511 273 I N 1.229 121.656 120.570 -0.238 0.000 2.325 273 I HA 0.260 4.428 4.170 -0.003 0.000 0.291 273 I C -1.676 174.311 176.117 -0.217 0.000 1.019 273 I CA -2.375 58.773 61.300 -0.252 0.000 1.302 273 I CB 1.316 39.075 38.000 -0.402 0.000 1.401 273 I HN -0.026 nan 8.210 nan 0.000 0.485 274 P HA -0.003 nan 4.420 nan 0.000 0.268 274 P C 0.395 177.635 177.300 -0.100 0.000 1.205 274 P CA -0.168 62.866 63.100 -0.109 0.000 0.771 274 P CB 0.673 32.306 31.700 -0.113 0.000 0.858 275 Q N 2.543 122.353 119.800 0.018 0.000 2.112 275 Q HA -0.277 4.061 4.340 -0.003 0.000 0.206 275 Q C 1.777 177.844 176.000 0.113 0.000 0.987 275 Q CA 1.666 57.524 55.803 0.091 0.000 0.858 275 Q CB -0.283 28.519 28.738 0.107 0.000 0.905 275 Q HN 0.619 nan 8.270 nan 0.000 0.420 276 H N -0.936 118.172 119.070 0.065 0.000 2.521 276 H HA -0.002 4.552 4.556 -0.003 0.000 0.286 276 H C 0.959 176.323 175.328 0.059 0.000 1.034 276 H CA 1.099 57.186 56.048 0.065 0.000 1.278 276 H CB 0.104 29.884 29.762 0.029 0.000 1.386 276 H HN 0.270 nan 8.280 nan 0.000 0.567 277 K N -0.283 119.891 120.400 -0.378 0.000 2.352 277 K HA 0.058 4.376 4.320 -0.003 0.000 0.194 277 K C -0.299 176.303 176.600 0.004 0.000 1.038 277 K CA -0.231 55.895 56.287 -0.267 0.000 1.023 277 K CB 0.508 32.789 32.500 -0.365 0.000 0.840 277 K HN 0.040 nan 8.250 nan 0.000 0.519 278 F N 2.248 122.114 119.950 -0.139 0.000 2.313 278 F HA 0.347 4.872 4.527 -0.003 0.000 0.369 278 F C -0.266 175.442 175.800 -0.153 0.000 1.109 278 F CA -1.840 56.082 58.000 -0.131 0.000 1.132 278 F CB 0.301 39.236 39.000 -0.109 0.000 1.291 278 F HN -0.118 nan 8.300 nan 0.000 0.496 279 A N 5.706 128.173 122.820 -0.587 0.000 2.454 279 A HA 0.570 4.888 4.320 -0.003 0.000 0.260 279 A C -0.873 176.263 177.584 -0.747 0.000 1.106 279 A CA -0.313 51.179 52.037 -0.908 0.000 0.780 279 A CB 0.080 18.106 19.000 -1.623 0.000 1.044 279 A HN 0.526 nan 8.150 nan 0.000 0.498 280 V N 3.097 122.790 119.914 -0.368 0.000 2.487 280 V HA 0.503 4.621 4.120 -0.003 0.000 0.298 280 V C 0.932 176.994 176.094 -0.053 0.000 1.028 280 V CA 0.319 62.475 62.300 -0.241 0.000 0.860 280 V CB 1.615 33.360 31.823 -0.130 0.000 0.991 280 V HN 1.124 nan 8.190 nan 0.000 0.427 281 T N 0.253 114.757 114.554 -0.083 0.000 2.986 281 T HA 0.024 4.372 4.350 -0.003 0.000 0.264 281 T C 1.459 176.146 174.700 -0.022 0.000 0.964 281 T CA 0.754 62.849 62.100 -0.008 0.000 0.895 281 T CB 0.739 69.604 68.868 -0.005 0.000 1.163 281 T HN 0.275 nan 8.240 nan 0.000 0.517 282 V N 3.807 123.681 119.914 -0.067 0.000 2.490 282 V HA -0.181 3.937 4.120 -0.003 0.000 0.250 282 V C 2.339 178.420 176.094 -0.021 0.000 1.061 282 V CA 2.710 64.975 62.300 -0.058 0.000 1.064 282 V CB -0.634 31.127 31.823 -0.103 0.000 0.670 282 V HN 0.719 nan 8.190 nan 0.000 0.461 283 D N -0.218 120.174 120.400 -0.013 0.000 2.218 283 D HA -0.262 4.376 4.640 -0.003 0.000 0.204 283 D C 2.150 178.460 176.300 0.015 0.000 0.976 283 D CA 1.680 55.680 54.000 0.000 0.000 0.853 283 D CB -0.368 40.436 40.800 0.007 0.000 0.939 283 D HN 0.524 nan 8.370 nan 0.000 0.481 284 R N -0.734 119.792 120.500 0.042 0.000 2.250 284 R HA 0.314 4.652 4.340 -0.003 0.000 0.194 284 R C 1.800 178.193 176.300 0.155 0.000 0.927 284 R CA -0.014 56.138 56.100 0.087 0.000 1.052 284 R CB 0.417 30.783 30.300 0.110 0.000 1.055 284 R HN 0.137 nan 8.270 nan 0.000 0.537 285 L N -0.301 120.998 121.223 0.127 0.000 2.781 285 L HA 0.396 4.734 4.340 -0.003 0.000 0.245 285 L C 0.869 177.808 176.870 0.115 0.000 1.118 285 L CA 0.143 55.087 54.840 0.174 0.000 0.918 285 L CB 0.807 42.928 42.059 0.103 0.000 1.246 285 L HN 0.371 nan 8.230 nan 0.000 0.526 286 G N 1.738 110.572 108.800 0.056 0.000 2.645 286 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.246 286 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.246 286 G C -0.267 174.642 174.900 0.016 0.000 1.322 286 G CA -0.152 44.969 45.100 0.036 0.000 0.898 286 G HN 0.301 nan 8.290 nan 0.000 0.573 287 N N 0.510 119.219 118.700 0.015 0.000 2.420 287 N HA 0.471 5.209 4.740 -0.003 0.000 0.249 287 N C 0.943 176.485 175.510 0.053 0.000 1.033 287 N CA -0.334 52.717 53.050 0.002 0.000 0.944 287 N CB 0.351 38.829 38.487 -0.015 0.000 1.113 287 N HN 0.477 nan 8.380 nan 0.000 0.502 288 M N 3.278 122.922 119.600 0.075 0.000 2.637 288 M HA 0.265 4.743 4.480 -0.003 0.000 0.286 288 M C 1.118 177.466 176.300 0.081 0.000 1.246 288 M CA -0.374 54.975 55.300 0.082 0.000 0.978 288 M CB -0.167 32.481 32.600 0.079 0.000 1.417 288 M HN 0.674 nan 8.290 nan 0.000 0.487 289 A N 1.014 123.897 122.820 0.105 0.000 5.395 289 A HA -0.366 3.952 4.320 -0.003 0.000 0.324 289 A C 1.640 179.222 177.584 -0.002 0.000 1.813 289 A CA 2.374 54.434 52.037 0.038 0.000 0.714 289 A CB -2.025 16.948 19.000 -0.046 0.000 1.374 289 A HN 0.719 nan 8.150 nan 0.000 0.390 290 S N -0.031 115.631 115.700 -0.063 0.000 2.474 290 S HA 0.218 4.686 4.470 -0.003 0.000 0.235 290 S C 1.871 176.462 174.600 -0.015 0.000 0.997 290 S CA 1.687 59.840 58.200 -0.079 0.000 0.949 290 S CB -0.744 62.406 63.200 -0.084 0.000 0.766 290 S HN 2.168 nan 8.310 nan 0.000 0.517 291 A N 1.328 124.158 122.820 0.017 0.000 2.066 291 A HA 0.142 4.460 4.320 -0.003 0.000 0.218 291 A C 2.367 179.975 177.584 0.040 0.000 1.157 291 A CA 1.219 53.273 52.037 0.028 0.000 0.670 291 A CB -0.982 18.042 19.000 0.039 0.000 0.804 291 A HN 0.521 nan 8.150 nan 0.000 0.453 292 S N -0.217 115.532 115.700 0.081 0.000 2.359 292 S HA -0.149 4.319 4.470 -0.003 0.000 0.224 292 S C 2.104 176.728 174.600 0.040 0.000 1.035 292 S CA 2.038 60.283 58.200 0.076 0.000 1.018 292 S CB -0.431 62.849 63.200 0.133 0.000 0.876 292 S HN 0.724 nan 8.310 nan 0.000 0.448 293 T N 2.523 117.120 114.554 0.072 0.000 2.701 293 T HA -0.047 4.301 4.350 -0.003 0.000 0.263 293 T C -0.688 173.999 174.700 -0.023 0.000 1.040 293 T CA 1.409 63.522 62.100 0.021 0.000 1.147 293 T CB -1.347 67.545 68.868 0.040 0.000 0.865 293 T HN 0.423 nan 8.240 nan 0.000 0.426 294 P HA 0.057 nan 4.420 nan 0.000 0.219 294 P C 1.644 178.919 177.300 -0.042 0.000 1.150 294 P CA 0.676 63.748 63.100 -0.046 0.000 0.814 294 P CB -0.222 31.454 31.700 -0.041 0.000 0.787 295 V N 0.590 120.486 119.914 -0.030 0.000 2.295 295 V HA -0.210 3.908 4.120 -0.003 0.000 0.246 295 V C 2.648 178.641 176.094 -0.169 0.000 1.049 295 V CA 2.647 64.900 62.300 -0.078 0.000 1.024 295 V CB -1.923 29.869 31.823 -0.051 0.000 0.648 295 V HN 0.174 nan 8.190 nan 0.000 0.447 296 T N 0.425 114.923 114.554 -0.094 0.000 2.684 296 T HA -0.206 4.143 4.350 -0.003 0.000 0.267 296 T C 1.891 176.608 174.700 0.028 0.000 1.036 296 T CA 1.886 63.955 62.100 -0.052 0.000 1.148 296 T CB -0.374 68.414 68.868 -0.133 0.000 0.863 296 T HN 0.275 nan 8.240 nan 0.000 0.436 297 L N 1.326 122.540 121.223 -0.014 0.000 2.046 297 L HA 0.056 4.394 4.340 -0.003 0.000 0.208 297 L C 2.597 179.538 176.870 0.119 0.000 1.077 297 L CA 1.900 56.772 54.840 0.053 0.000 0.747 297 L CB -1.060 40.981 42.059 -0.029 0.000 0.896 297 L HN 0.232 nan 8.230 nan 0.000 0.432 298 A N -0.936 121.886 122.820 0.004 0.000 1.898 298 A HA -0.222 4.096 4.320 -0.003 0.000 0.216 298 A C 2.287 179.911 177.584 0.067 0.000 1.181 298 A CA 2.038 54.099 52.037 0.041 0.000 0.620 298 A CB -0.535 18.524 19.000 0.100 0.000 0.819 298 A HN 0.515 nan 8.150 nan 0.000 0.442 299 M N -1.938 117.557 119.600 -0.176 0.000 2.159 299 M HA -0.073 4.405 4.480 -0.003 0.000 0.263 299 M C 1.578 177.829 176.300 -0.083 0.000 1.063 299 M CA 1.532 56.670 55.300 -0.270 0.000 1.110 299 M CB -0.321 32.030 32.600 -0.415 0.000 1.374 299 M HN 0.474 nan 8.290 nan 0.000 0.411 300 F N -1.722 118.200 119.950 -0.047 0.000 2.789 300 F HA -0.085 4.440 4.527 -0.003 0.000 0.300 300 F C 2.016 177.822 175.800 0.010 0.000 1.132 300 F CA 0.101 58.086 58.000 -0.025 0.000 1.404 300 F CB -0.214 38.755 39.000 -0.051 0.000 1.114 300 F HN 0.329 nan 8.300 nan 0.000 0.584 301 W N 2.810 124.120 121.300 0.017 0.000 2.318 301 W HA -0.180 4.478 4.660 -0.003 0.000 0.313 301 W C -0.995 175.507 176.519 -0.028 0.000 1.221 301 W CA 1.622 58.956 57.345 -0.019 0.000 1.266 301 W CB -1.369 28.089 29.460 -0.004 0.000 1.150 301 W HN -0.004 nan 8.180 nan 0.000 0.496 302 P HA -0.114 nan 4.420 nan 0.000 0.222 302 P C 0.614 177.857 177.300 -0.095 0.000 1.147 302 P CA 1.724 64.807 63.100 -0.030 0.000 0.790 302 P CB -0.250 31.462 31.700 0.020 0.000 0.780 303 D N -1.242 119.097 120.400 -0.102 0.000 2.340 303 D HA 0.090 4.728 4.640 -0.003 0.000 0.220 303 D C 0.628 176.844 176.300 -0.140 0.000 1.039 303 D CA 0.330 54.290 54.000 -0.067 0.000 0.866 303 D CB -0.017 40.781 40.800 -0.004 0.000 0.913 303 D HN 0.241 nan 8.370 nan 0.000 0.523 304 I N 2.117 122.475 120.570 -0.354 0.000 2.304 304 I HA 0.083 4.251 4.170 -0.003 0.000 0.291 304 I C 0.129 176.037 176.117 -0.349 0.000 1.018 304 I CA -0.674 60.332 61.300 -0.490 0.000 1.260 304 I CB 0.895 38.441 38.000 -0.757 0.000 1.390 304 I HN -0.337 nan 8.210 nan 0.000 0.475 305 Q N 7.345 127.064 119.800 -0.136 0.000 2.227 305 Q HA 0.425 4.763 4.340 -0.003 0.000 0.245 305 Q C -2.344 173.595 176.000 -0.101 0.000 0.926 305 Q CA -2.368 53.374 55.803 -0.102 0.000 0.895 305 Q CB 0.604 29.328 28.738 -0.022 0.000 1.230 305 Q HN 0.274 nan 8.270 nan 0.000 0.450 306 P HA 0.024 nan 4.420 nan 0.000 0.262 306 P C 0.635 177.914 177.300 -0.035 0.000 1.182 306 P CA 1.215 64.283 63.100 -0.055 0.000 0.761 306 P CB 0.339 32.021 31.700 -0.031 0.000 0.795 307 G N 1.657 110.436 108.800 -0.035 0.000 2.234 307 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.235 307 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.235 307 G C 0.149 175.038 174.900 -0.018 0.000 0.997 307 G CA -0.378 44.705 45.100 -0.027 0.000 0.623 307 G HN 0.567 nan 8.290 nan 0.000 0.514 308 Q N 0.664 120.461 119.800 -0.006 0.000 2.352 308 Q HA 0.483 4.821 4.340 -0.003 0.000 0.260 308 Q C 0.445 176.472 176.000 0.045 0.000 0.976 308 Q CA -0.028 55.797 55.803 0.036 0.000 0.881 308 Q CB 0.696 29.490 28.738 0.094 0.000 1.235 308 Q HN 0.416 nan 8.270 nan 0.000 0.419 309 R N 1.002 121.536 120.500 0.056 0.000 2.368 309 R HA 0.460 4.798 4.340 -0.003 0.000 0.302 309 R C -0.904 175.469 176.300 0.122 0.000 1.002 309 R CA -0.460 55.675 56.100 0.059 0.000 0.929 309 R CB 1.150 31.462 30.300 0.019 0.000 1.073 309 R HN 0.309 nan 8.270 nan 0.000 0.464 310 V N 4.290 124.299 119.914 0.159 0.000 2.604 310 V HA 0.322 4.440 4.120 -0.003 0.000 0.305 310 V C -0.851 175.332 176.094 0.149 0.000 1.043 310 V CA -0.945 61.470 62.300 0.192 0.000 0.888 310 V CB 1.860 33.834 31.823 0.251 0.000 0.995 310 V HN 0.487 nan 8.190 nan 0.000 0.429 311 L N 6.177 127.469 121.223 0.116 0.000 2.276 311 L HA 0.665 5.003 4.340 -0.003 0.000 0.286 311 L C -0.497 176.426 176.870 0.088 0.000 1.024 311 L CA 0.084 54.978 54.840 0.090 0.000 0.826 311 L CB 1.493 43.592 42.059 0.067 0.000 1.211 311 L HN 0.471 nan 8.230 nan 0.000 0.422 312 V N 6.560 126.527 119.914 0.088 0.000 2.427 312 V HA 0.492 4.610 4.120 -0.003 0.000 0.286 312 V C -0.045 176.096 176.094 0.079 0.000 1.034 312 V CA -0.517 61.825 62.300 0.069 0.000 0.893 312 V CB 1.445 33.303 31.823 0.058 0.000 0.982 312 V HN 0.588 nan 8.190 nan 0.000 0.452 313 L N 4.978 126.248 121.223 0.078 0.000 2.381 313 L HA 0.746 5.084 4.340 -0.003 0.000 0.274 313 L C -0.017 176.932 176.870 0.132 0.000 0.988 313 L CA -0.338 54.566 54.840 0.107 0.000 0.824 313 L CB 2.396 44.513 42.059 0.096 0.000 1.263 313 L HN 0.806 nan 8.230 nan 0.000 0.410 314 T N -0.980 113.678 114.554 0.173 0.000 2.907 314 T HA 0.675 5.023 4.350 -0.003 0.000 0.292 314 T C -1.249 173.621 174.700 0.284 0.000 1.043 314 T CA -0.815 61.400 62.100 0.191 0.000 1.003 314 T CB 2.299 71.233 68.868 0.110 0.000 1.084 314 T HN 0.454 nan 8.240 nan 0.000 0.483 315 Y N 0.077 120.437 120.300 0.100 0.000 2.479 315 Y HA 0.633 5.181 4.550 -0.003 0.000 0.338 315 Y C -0.449 175.432 175.900 -0.031 0.000 1.055 315 Y CA -0.330 57.838 58.100 0.113 0.000 1.023 315 Y CB 1.806 40.326 38.460 0.100 0.000 1.287 315 Y HN 1.240 nan 8.280 nan 0.000 0.447 316 G N 1.963 110.395 108.800 -0.613 0.000 2.694 316 G HA2 0.472 4.430 3.960 -0.003 0.000 0.290 316 G HA3 0.472 4.430 3.960 -0.003 0.000 0.290 316 G C -1.124 173.458 174.900 -0.530 0.000 1.386 316 G CA -0.663 44.147 45.100 -0.483 0.000 0.872 316 G HN 0.970 nan 8.290 nan 0.000 0.475 317 S N -1.128 114.397 115.700 -0.291 0.000 2.560 317 S HA 0.492 4.960 4.470 -0.003 0.000 0.276 317 S C 1.265 175.721 174.600 -0.240 0.000 1.350 317 S CA 1.220 59.291 58.200 -0.216 0.000 1.024 317 S CB 1.144 64.231 63.200 -0.188 0.000 0.864 317 S HN 2.563 nan 8.310 nan 0.000 0.536 318 G N 1.107 109.801 108.800 -0.176 0.000 3.736 318 G HA2 0.226 4.184 3.960 -0.003 0.000 0.196 318 G HA3 0.226 4.184 3.960 -0.003 0.000 0.196 318 G C 0.171 175.126 174.900 0.092 0.000 1.811 318 G CA 0.013 45.053 45.100 -0.099 0.000 1.175 318 G HN 1.660 nan 8.290 nan 0.000 0.429 319 A N 0.935 123.853 122.820 0.163 0.000 2.351 319 A HA 0.750 5.068 4.320 -0.003 0.000 0.257 319 A C 0.628 178.173 177.584 -0.065 0.000 1.087 319 A CA 1.277 53.340 52.037 0.044 0.000 0.798 319 A CB 0.350 19.526 19.000 0.294 0.000 1.033 319 A HN 1.841 nan 8.150 nan 0.000 0.488 320 T N -1.333 113.077 114.554 -0.241 0.000 2.907 320 T HA 0.774 5.122 4.350 -0.003 0.000 0.292 320 T C -0.742 173.913 174.700 -0.075 0.000 1.043 320 T CA -0.507 61.409 62.100 -0.306 0.000 1.003 320 T CB 1.198 69.793 68.868 -0.455 0.000 1.084 320 T HN 1.503 nan 8.240 nan 0.000 0.483 321 W N -0.372 120.965 121.300 0.061 0.000 3.025 321 W HA 0.844 5.502 4.660 -0.003 0.000 0.343 321 W C -0.809 175.813 176.519 0.172 0.000 1.246 321 W CA -1.222 56.183 57.345 0.101 0.000 1.178 321 W CB 0.834 30.380 29.460 0.144 0.000 1.463 321 W HN 1.093 nan 8.180 nan 0.000 0.578 322 G N 0.022 109.067 108.800 0.408 0.000 2.667 322 G HA2 0.789 4.747 3.960 -0.003 0.000 0.294 322 G HA3 0.789 4.747 3.960 -0.003 0.000 0.294 322 G C -2.202 172.830 174.900 0.220 0.000 1.467 322 G CA -0.317 44.931 45.100 0.247 0.000 0.852 322 G HN 1.415 nan 8.290 nan 0.000 0.521 323 A N -0.489 122.430 122.820 0.164 0.000 2.449 323 A HA 1.036 5.354 4.320 -0.003 0.000 0.302 323 A C -0.282 177.361 177.584 0.099 0.000 1.048 323 A CA -0.000 52.114 52.037 0.129 0.000 0.708 323 A CB 1.755 20.833 19.000 0.129 0.000 1.274 323 A HN 2.381 nan 8.150 nan 0.000 0.410 324 A N 0.996 123.870 122.820 0.090 0.000 2.414 324 A HA 0.746 5.064 4.320 -0.003 0.000 0.306 324 A C -1.512 176.126 177.584 0.090 0.000 1.054 324 A CA -0.454 51.636 52.037 0.088 0.000 0.724 324 A CB 1.358 20.412 19.000 0.090 0.000 1.267 324 A HN 1.678 nan 8.150 nan 0.000 0.418 325 L N 2.001 123.263 121.223 0.065 0.000 2.298 325 L HA 0.686 5.025 4.340 -0.003 0.000 0.284 325 L C -1.468 175.458 176.870 0.093 0.000 1.013 325 L CA -0.355 54.500 54.840 0.025 0.000 0.824 325 L CB 0.958 42.926 42.059 -0.151 0.000 1.221 325 L HN 0.653 nan 8.230 nan 0.000 0.418 326 Y N 4.803 125.111 120.300 0.013 0.000 2.391 326 Y HA 0.595 5.143 4.550 -0.003 0.000 0.341 326 Y C -0.715 175.212 175.900 0.045 0.000 0.965 326 Y CA -0.769 57.361 58.100 0.049 0.000 1.067 326 Y CB 1.261 39.790 38.460 0.114 0.000 1.199 326 Y HN 0.676 nan 8.280 nan 0.000 0.450 327 R N 5.750 125.961 120.500 -0.483 0.000 2.310 327 R HA 0.322 4.660 4.340 -0.003 0.000 0.324 327 R C -0.957 175.090 176.300 -0.421 0.000 0.955 327 R CA -0.860 55.060 56.100 -0.300 0.000 0.830 327 R CB 0.800 30.983 30.300 -0.195 0.000 1.154 327 R HN 0.736 nan 8.270 nan 0.000 0.458 328 K N 6.036 126.371 120.400 -0.109 0.000 2.436 328 K HA 0.119 4.437 4.320 -0.003 0.000 0.282 328 K C -2.127 174.452 176.600 -0.036 0.000 1.044 328 K CA -1.336 54.968 56.287 0.029 0.000 1.028 328 K CB 0.665 33.143 32.500 -0.038 0.000 0.919 328 K HN 0.323 nan 8.250 nan 0.000 0.474 329 P HA 0.000 nan 4.420 nan 0.000 0.216 329 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 329 P CB 0.000 31.723 31.700 0.039 0.000 0.726