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 3gbb_1_B DATA FIRST_RESID 1 DATA SEQUENCE GANRTLIVTT ILEEPYVMYR KSDKPLYGND RFEGYCLDLL KELSNILGFL DATA SEQUENCE YDVKLVPDGK YGAQNDKGEW NGMVKELIDH RADLAVAPLT ITYVREKVID DATA SEQUENCE FSKPFMTLGI SILYRKGTPI DSADDLAKQT KIEYGAVRDG STMTFFKKSK DATA SEQUENCE ISTYEKMWAF MSSRQQSALV KNSDEGIQRV LTTDYALLME STSIEYVTQR DATA SEQUENCE NcNLTQIGGL IDSKGYGVGT PIGSPYRDKI TIAILQLQEE GKLHMMKEKW DATA SEQUENCE WRGNGcP 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.916 174.900 0.027 0.000 0.946 1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 2 A N -0.291 122.544 122.820 0.026 0.000 1.927 2 A HA -0.097 4.224 4.320 0.002 0.000 0.220 2 A C 1.594 179.216 177.584 0.062 0.000 1.185 2 A CA 2.355 54.414 52.037 0.036 0.000 0.639 2 A CB -0.509 18.508 19.000 0.027 0.000 0.820 2 A HN 0.589 nan 8.150 nan 0.000 0.451 3 N N -1.078 117.657 118.700 0.058 0.000 2.327 3 N HA 0.159 4.900 4.740 0.002 0.000 0.231 3 N C 0.255 175.808 175.510 0.072 0.000 1.130 3 N CA -0.173 52.922 53.050 0.076 0.000 0.845 3 N CB 0.103 38.628 38.487 0.062 0.000 1.073 3 N HN 0.499 nan 8.380 nan 0.000 0.496 4 R N 0.571 121.109 120.500 0.063 0.000 2.623 4 R HA 0.068 4.409 4.340 0.002 0.000 0.271 4 R C -0.416 175.918 176.300 0.056 0.000 1.043 4 R CA 0.214 56.343 56.100 0.047 0.000 1.083 4 R CB 0.325 30.645 30.300 0.034 0.000 0.974 4 R HN 0.036 nan 8.270 nan 0.000 0.436 5 T N 5.139 119.720 114.554 0.044 0.000 2.930 5 T HA 0.132 4.484 4.350 0.002 0.000 0.306 5 T C 0.257 174.968 174.700 0.018 0.000 1.045 5 T CA -0.102 62.030 62.100 0.053 0.000 1.134 5 T CB 0.374 69.263 68.868 0.036 0.000 0.961 5 T HN 0.386 nan 8.240 nan 0.000 0.545 6 L N 3.487 124.710 121.223 0.000 0.000 2.312 6 L HA 0.398 4.740 4.340 0.002 0.000 0.281 6 L C 0.162 176.997 176.870 -0.058 0.000 1.070 6 L CA -0.978 53.781 54.840 -0.134 0.000 0.805 6 L CB 0.763 42.549 42.059 -0.456 0.000 1.174 6 L HN 0.409 nan 8.230 nan 0.000 0.434 7 I N 4.059 124.581 120.570 -0.080 0.000 2.337 7 I HA 0.169 4.340 4.170 0.002 0.000 0.291 7 I C 0.018 176.091 176.117 -0.074 0.000 1.046 7 I CA -0.184 61.092 61.300 -0.039 0.000 1.324 7 I CB 1.361 39.342 38.000 -0.031 0.000 1.409 7 I HN 0.187 nan 8.210 nan 0.000 0.494 8 V N 5.866 125.759 119.914 -0.035 0.000 2.334 8 V HA 0.238 4.360 4.120 0.002 0.000 0.281 8 V C 0.526 176.571 176.094 -0.082 0.000 1.016 8 V CA -0.583 61.672 62.300 -0.076 0.000 0.832 8 V CB 1.576 33.362 31.823 -0.061 0.000 0.999 8 V HN 0.804 nan 8.190 nan 0.000 0.439 9 T N 3.830 118.320 114.554 -0.107 0.000 2.889 9 T HA 0.580 4.932 4.350 0.002 0.000 0.291 9 T C -0.087 174.516 174.700 -0.160 0.000 0.995 9 T CA 0.299 62.325 62.100 -0.122 0.000 1.092 9 T CB 1.260 70.060 68.868 -0.113 0.000 0.954 9 T HN 0.923 nan 8.240 nan 0.000 0.506 10 T N 3.280 117.709 114.554 -0.208 0.000 2.626 10 T HA 0.685 5.036 4.350 0.002 0.000 0.299 10 T C -1.843 172.667 174.700 -0.316 0.000 1.181 10 T CA -0.643 61.302 62.100 -0.259 0.000 1.053 10 T CB 0.970 69.665 68.868 -0.288 0.000 1.566 10 T HN 0.722 nan 8.240 nan 0.000 0.486 11 I N 1.103 121.458 120.570 -0.358 0.000 2.841 11 I HA 0.502 4.674 4.170 0.002 0.000 0.298 11 I C -1.343 174.579 176.117 -0.325 0.000 1.304 11 I CA -1.180 59.895 61.300 -0.375 0.000 1.019 11 I CB 1.720 39.395 38.000 -0.541 0.000 1.282 11 I HN 0.622 nan 8.210 nan 0.000 0.432 12 L N 5.429 126.482 121.223 -0.284 0.000 2.462 12 L HA 0.295 4.637 4.340 0.002 0.000 0.272 12 L C -0.557 176.239 176.870 -0.123 0.000 1.166 12 L CA 0.578 55.275 54.840 -0.237 0.000 0.880 12 L CB 0.243 42.172 42.059 -0.217 0.000 1.142 12 L HN 0.507 nan 8.230 nan 0.000 0.473 13 E N 2.567 122.717 120.200 -0.083 0.000 2.683 13 E HA 0.089 4.441 4.350 0.002 0.000 0.339 13 E C -1.033 175.573 176.600 0.010 0.000 0.921 13 E CA -0.402 56.007 56.400 0.015 0.000 0.786 13 E CB 0.991 30.730 29.700 0.065 0.000 1.363 13 E HN 0.507 nan 8.360 nan 0.000 0.401 14 E N 5.367 125.542 120.200 -0.041 0.000 2.344 14 E HA 0.217 4.568 4.350 0.002 0.000 0.270 14 E C -1.685 174.609 176.600 -0.510 0.000 1.021 14 E CA -1.561 54.715 56.400 -0.207 0.000 0.887 14 E CB 0.806 30.464 29.700 -0.070 0.000 0.997 14 E HN 0.270 nan 8.360 nan 0.000 0.429 15 P HA 0.066 nan 4.420 nan 0.000 0.266 15 P C -0.294 176.537 177.300 -0.780 0.000 1.561 15 P CA 0.013 62.614 63.100 -0.833 0.000 1.089 15 P CB 0.038 31.123 31.700 -1.026 0.000 1.534 16 Y N 0.085 120.124 120.300 -0.435 0.000 2.184 16 Y HA 0.014 4.565 4.550 0.002 0.000 0.290 16 Y C 1.385 177.073 175.900 -0.353 0.000 1.129 16 Y CA 1.006 58.925 58.100 -0.302 0.000 1.144 16 Y CB -0.117 38.246 38.460 -0.162 0.000 0.995 16 Y HN -0.244 nan 8.280 nan 0.000 0.513 17 V N 1.392 121.212 119.914 -0.156 0.000 2.567 17 V HA 0.378 4.500 4.120 0.002 0.000 0.298 17 V C -0.653 175.317 176.094 -0.207 0.000 1.047 17 V CA -0.864 61.300 62.300 -0.227 0.000 0.880 17 V CB 1.562 33.212 31.823 -0.287 0.000 1.009 17 V HN 0.096 nan 8.190 nan 0.000 0.429 18 M N 3.414 122.928 119.600 -0.144 0.000 2.575 18 M HA 0.568 5.049 4.480 0.002 0.000 0.284 18 M C -1.402 174.943 176.300 0.074 0.000 1.253 18 M CA -0.633 54.625 55.300 -0.069 0.000 0.861 18 M CB 2.816 35.404 32.600 -0.020 0.000 1.733 18 M HN 0.460 nan 8.290 nan 0.000 0.462 19 Y N 1.269 121.659 120.300 0.149 0.000 2.496 19 Y HA 0.223 4.774 4.550 0.002 0.000 0.334 19 Y C 0.693 176.625 175.900 0.055 0.000 1.080 19 Y CA -0.273 57.893 58.100 0.111 0.000 1.355 19 Y CB 0.495 38.992 38.460 0.062 0.000 1.193 19 Y HN 0.490 nan 8.280 nan 0.000 0.523 20 R N 4.538 125.154 120.500 0.194 0.000 2.489 20 R HA 0.068 4.410 4.340 0.002 0.000 0.287 20 R C -0.614 175.728 176.300 0.071 0.000 1.053 20 R CA -0.324 55.847 56.100 0.117 0.000 1.036 20 R CB 0.397 30.742 30.300 0.075 0.000 0.966 20 R HN 0.623 nan 8.270 nan 0.000 0.432 21 K N 2.166 122.606 120.400 0.067 0.000 2.339 21 K HA 0.103 4.425 4.320 0.002 0.000 0.286 21 K C -0.454 176.149 176.600 0.005 0.000 1.050 21 K CA 0.076 56.382 56.287 0.032 0.000 0.956 21 K CB 1.377 33.902 32.500 0.042 0.000 0.990 21 K HN 0.403 nan 8.250 nan 0.000 0.475 22 S N 1.530 117.215 115.700 -0.025 0.000 2.536 22 S HA 0.110 4.582 4.470 0.002 0.000 0.271 22 S C 0.126 174.700 174.600 -0.043 0.000 1.134 22 S CA -0.816 57.363 58.200 -0.035 0.000 0.897 22 S CB 1.096 64.262 63.200 -0.057 0.000 1.094 22 S HN 0.705 nan 8.310 nan 0.000 0.473 23 D N 2.837 123.219 120.400 -0.030 0.000 2.144 23 D HA -0.058 4.583 4.640 0.002 0.000 0.199 23 D C 0.643 176.921 176.300 -0.037 0.000 0.984 23 D CA 1.275 55.259 54.000 -0.027 0.000 0.834 23 D CB -0.127 40.663 40.800 -0.016 0.000 0.955 23 D HN 0.630 nan 8.370 nan 0.000 0.465 24 K N 0.439 120.815 120.400 -0.041 0.000 2.166 24 K HA 0.426 4.747 4.320 0.002 0.000 0.245 24 K C -2.657 173.883 176.600 -0.101 0.000 0.967 24 K CA -2.153 54.107 56.287 -0.045 0.000 0.863 24 K CB 1.110 33.602 32.500 -0.014 0.000 1.107 24 K HN -0.115 nan 8.250 nan 0.000 0.436 25 P HA 0.044 nan 4.420 nan 0.000 0.268 25 P C -0.611 176.364 177.300 -0.541 0.000 1.205 25 P CA -0.036 62.875 63.100 -0.315 0.000 0.771 25 P CB 0.669 32.212 31.700 -0.262 0.000 0.858 26 L N 2.647 123.469 121.223 -0.669 0.000 2.331 26 L HA 0.531 4.873 4.340 0.002 0.000 0.268 26 L C -0.238 176.034 176.870 -0.997 0.000 1.015 26 L CA -0.965 53.503 54.840 -0.619 0.000 0.807 26 L CB 0.930 42.800 42.059 -0.316 0.000 1.293 26 L HN 0.366 nan 8.230 nan 0.000 0.451 27 Y N -0.892 119.355 120.300 -0.089 0.000 2.562 27 Y HA 0.626 5.178 4.550 0.002 0.000 0.345 27 Y C 0.645 176.492 175.900 -0.088 0.000 1.045 27 Y CA -0.169 57.881 58.100 -0.084 0.000 1.028 27 Y CB 1.726 40.154 38.460 -0.054 0.000 1.297 27 Y HN 0.785 nan 8.280 nan 0.000 0.463 28 G N 1.790 110.636 108.800 0.076 0.000 2.601 28 G HA2 -0.341 3.620 3.960 0.002 0.000 0.252 28 G HA3 -0.341 3.620 3.960 0.002 0.000 0.252 28 G C 0.503 175.387 174.900 -0.026 0.000 1.294 28 G CA 0.271 45.393 45.100 0.037 0.000 0.912 28 G HN 0.684 nan 8.290 nan 0.000 0.574 29 N N 0.626 119.355 118.700 0.049 0.000 2.443 29 N HA -0.054 4.687 4.740 0.002 0.000 0.184 29 N C 1.607 177.149 175.510 0.054 0.000 1.037 29 N CA 1.458 54.592 53.050 0.141 0.000 0.896 29 N CB -0.321 38.259 38.487 0.155 0.000 0.959 29 N HN 0.642 nan 8.380 nan 0.000 0.442 30 D N 0.650 121.036 120.400 -0.022 0.000 2.348 30 D HA -0.016 4.625 4.640 0.002 0.000 0.216 30 D C 1.625 177.853 176.300 -0.120 0.000 0.970 30 D CA 0.481 54.463 54.000 -0.030 0.000 0.889 30 D CB 0.181 40.973 40.800 -0.014 0.000 0.912 30 D HN 0.158 nan 8.370 nan 0.000 0.524 31 R N -1.051 119.256 120.500 -0.321 0.000 2.148 31 R HA 0.046 4.387 4.340 0.002 0.000 0.223 31 R C 0.050 176.115 176.300 -0.392 0.000 1.088 31 R CA 0.470 56.287 56.100 -0.473 0.000 0.985 31 R CB 0.038 29.858 30.300 -0.800 0.000 0.880 31 R HN 0.146 nan 8.270 nan 0.000 0.451 32 F N 0.710 120.710 119.950 0.084 0.000 2.432 32 F HA 0.320 4.849 4.527 0.002 0.000 0.329 32 F C 0.172 175.985 175.800 0.021 0.000 1.076 32 F CA -1.362 56.654 58.000 0.026 0.000 1.018 32 F CB 1.178 40.160 39.000 -0.029 0.000 1.201 32 F HN -0.038 nan 8.300 nan 0.000 0.489 33 E N -0.023 120.285 120.200 0.180 0.000 2.412 33 E HA 0.813 5.164 4.350 0.002 0.000 0.279 33 E C -0.727 175.733 176.600 -0.234 0.000 0.984 33 E CA -1.324 55.129 56.400 0.087 0.000 0.788 33 E CB 2.367 32.202 29.700 0.226 0.000 1.277 33 E HN 0.982 nan 8.360 nan 0.000 0.455 34 G N 0.143 108.542 108.800 -0.669 0.000 2.359 34 G HA2 -0.113 3.848 3.960 0.002 0.000 0.314 34 G HA3 -0.113 3.848 3.960 0.002 0.000 0.314 34 G C -0.490 173.562 174.900 -1.414 0.000 1.364 34 G CA -0.345 43.728 45.100 -1.711 0.000 0.978 34 G HN 0.646 nan 8.290 nan 0.000 0.615 35 Y N -0.026 119.201 120.300 -1.788 0.000 2.030 35 Y HA -0.284 4.267 4.550 0.002 0.000 0.272 35 Y C 3.111 178.824 175.900 -0.313 0.000 1.185 35 Y CA 3.394 61.027 58.100 -0.778 0.000 1.120 35 Y CB -0.481 37.742 38.460 -0.395 0.000 0.955 35 Y HN 0.594 nan 8.280 nan 0.000 0.495 36 C N -0.015 119.260 119.300 -0.041 0.000 2.422 36 C HA -0.150 4.311 4.460 0.002 0.000 0.279 36 C C 2.718 177.586 174.990 -0.203 0.000 1.305 36 C CA 1.089 60.055 59.018 -0.086 0.000 1.757 36 C CB -1.538 26.202 27.740 -0.001 0.000 1.962 36 C HN 0.601 nan 8.230 nan 0.000 0.499 37 L N 0.384 121.490 121.223 -0.194 0.000 2.156 37 L HA -0.094 4.247 4.340 0.002 0.000 0.208 37 L C 2.182 178.993 176.870 -0.098 0.000 1.095 37 L CA 1.377 56.151 54.840 -0.110 0.000 0.770 37 L CB -0.564 41.479 42.059 -0.028 0.000 0.914 37 L HN 0.225 nan 8.230 nan 0.000 0.439 38 D N -0.245 120.085 120.400 -0.117 0.000 2.117 38 D HA -0.164 4.477 4.640 0.002 0.000 0.198 38 D C 2.027 178.216 176.300 -0.186 0.000 0.982 38 D CA 0.923 54.881 54.000 -0.071 0.000 0.828 38 D CB -0.152 40.665 40.800 0.029 0.000 0.967 38 D HN 0.069 nan 8.370 nan 0.000 0.464 39 L N 0.537 121.561 121.223 -0.332 0.000 2.012 39 L HA -0.128 4.214 4.340 0.002 0.000 0.210 39 L C 2.048 178.757 176.870 -0.267 0.000 1.073 39 L CA 1.432 56.059 54.840 -0.356 0.000 0.748 39 L CB -0.817 40.940 42.059 -0.503 0.000 0.891 39 L HN 0.045 nan 8.230 nan 0.000 0.431 40 L N -0.134 120.919 121.223 -0.282 0.000 2.046 40 L HA -0.218 4.123 4.340 0.002 0.000 0.208 40 L C 2.580 179.215 176.870 -0.392 0.000 1.077 40 L CA 2.063 56.690 54.840 -0.355 0.000 0.747 40 L CB -0.918 40.856 42.059 -0.473 0.000 0.896 40 L HN 0.430 nan 8.230 nan 0.000 0.432 41 K N -0.844 119.417 120.400 -0.232 0.000 2.032 41 K HA -0.204 4.117 4.320 0.002 0.000 0.209 41 K C 1.944 178.470 176.600 -0.123 0.000 1.048 41 K CA 1.581 57.820 56.287 -0.081 0.000 0.927 41 K CB -0.064 32.450 32.500 0.023 0.000 0.712 41 K HN 0.299 nan 8.250 nan 0.000 0.441 42 E N 0.968 121.092 120.200 -0.127 0.000 2.077 42 E HA -0.182 4.169 4.350 0.002 0.000 0.193 42 E C 2.158 178.674 176.600 -0.140 0.000 0.989 42 E CA 1.022 57.357 56.400 -0.109 0.000 0.800 42 E CB -0.248 29.397 29.700 -0.093 0.000 0.746 42 E HN 0.378 nan 8.360 nan 0.000 0.452 43 L N 1.222 122.343 121.223 -0.170 0.000 2.046 43 L HA -0.192 4.149 4.340 0.002 0.000 0.208 43 L C 2.671 179.304 176.870 -0.395 0.000 1.077 43 L CA 1.551 56.304 54.840 -0.146 0.000 0.747 43 L CB -0.652 41.391 42.059 -0.027 0.000 0.896 43 L HN 0.144 nan 8.230 nan 0.000 0.432 44 S N -0.223 115.047 115.700 -0.716 0.000 2.368 44 S HA -0.181 4.291 4.470 0.002 0.000 0.225 44 S C 1.792 176.065 174.600 -0.545 0.000 1.030 44 S CA 1.409 58.869 58.200 -1.234 0.000 0.999 44 S CB -0.541 62.253 63.200 -0.677 0.000 0.844 44 S HN 0.401 nan 8.310 nan 0.000 0.459 45 N N 2.080 120.616 118.700 -0.274 0.000 2.084 45 N HA 0.093 4.834 4.740 0.002 0.000 0.190 45 N C 1.792 177.240 175.510 -0.104 0.000 1.030 45 N CA 1.600 54.567 53.050 -0.138 0.000 0.849 45 N CB -0.583 37.856 38.487 -0.080 0.000 1.012 45 N HN 0.495 nan 8.380 nan 0.000 0.423 46 I N 0.626 121.138 120.570 -0.097 0.000 2.202 46 I HA -0.176 3.995 4.170 0.002 0.000 0.242 46 I C 1.597 177.708 176.117 -0.010 0.000 1.091 46 I CA 0.940 62.218 61.300 -0.037 0.000 1.368 46 I CB -0.145 37.846 38.000 -0.014 0.000 1.058 46 I HN 0.031 nan 8.210 nan 0.000 0.410 47 L N 0.466 121.678 121.223 -0.019 0.000 2.558 47 L HA 0.223 4.564 4.340 0.002 0.000 0.225 47 L C 1.192 178.129 176.870 0.113 0.000 1.128 47 L CA 0.258 55.163 54.840 0.108 0.000 0.868 47 L CB -0.532 41.718 42.059 0.318 0.000 1.006 47 L HN 0.434 nan 8.230 nan 0.000 0.454 48 G N 1.651 110.432 108.800 -0.032 0.000 2.351 48 G HA2 -0.303 3.658 3.960 0.002 0.000 0.297 48 G HA3 -0.303 3.658 3.960 0.002 0.000 0.297 48 G C -0.242 174.739 174.900 0.134 0.000 1.054 48 G CA 0.400 45.509 45.100 0.014 0.000 1.123 48 G HN 0.361 nan 8.290 nan 0.000 0.512 49 F N -1.706 118.315 119.950 0.118 0.000 2.588 49 F HA 0.865 5.393 4.527 0.002 0.000 0.314 49 F C -0.363 175.526 175.800 0.148 0.000 1.069 49 F CA -2.717 55.360 58.000 0.127 0.000 0.931 49 F CB 1.155 40.237 39.000 0.136 0.000 1.260 49 F HN 0.072 nan 8.300 nan 0.000 0.465 50 L N 2.597 124.085 121.223 0.442 0.000 2.399 50 L HA 0.578 4.919 4.340 0.002 0.000 0.265 50 L C -0.954 176.176 176.870 0.434 0.000 1.089 50 L CA -1.144 53.857 54.840 0.268 0.000 0.802 50 L CB 1.536 43.653 42.059 0.096 0.000 1.180 50 L HN 0.878 nan 8.230 nan 0.000 0.454 51 Y N -1.222 119.200 120.300 0.204 0.000 2.571 51 Y HA 0.621 5.173 4.550 0.002 0.000 0.341 51 Y C -1.458 174.494 175.900 0.087 0.000 1.076 51 Y CA -1.522 56.669 58.100 0.152 0.000 1.029 51 Y CB 1.461 40.072 38.460 0.251 0.000 1.308 51 Y HN 0.388 nan 8.280 nan 0.000 0.461 52 D N 1.799 122.319 120.400 0.199 0.000 2.481 52 D HA 0.413 5.054 4.640 0.002 0.000 0.246 52 D C -1.458 174.947 176.300 0.175 0.000 1.109 52 D CA -0.410 53.669 54.000 0.133 0.000 0.845 52 D CB 2.057 42.898 40.800 0.069 0.000 1.160 52 D HN 0.568 nan 8.370 nan 0.000 0.534 53 V N 5.012 125.062 119.914 0.226 0.000 2.427 53 V HA 0.252 4.373 4.120 0.002 0.000 0.268 53 V C 0.444 176.610 176.094 0.120 0.000 1.046 53 V CA -0.195 62.202 62.300 0.162 0.000 0.970 53 V CB 0.739 32.690 31.823 0.214 0.000 1.001 53 V HN 0.427 nan 8.190 nan 0.000 0.476 54 K N 5.513 125.920 120.400 0.013 0.000 2.413 54 K HA 0.524 4.845 4.320 0.002 0.000 0.257 54 K C -0.732 175.817 176.600 -0.085 0.000 0.946 54 K CA -0.744 55.549 56.287 0.009 0.000 0.823 54 K CB 1.272 33.783 32.500 0.018 0.000 1.109 54 K HN 0.581 nan 8.250 nan 0.000 0.427 55 L N 3.833 124.999 121.223 -0.095 0.000 2.499 55 L HA 0.055 4.396 4.340 0.002 0.000 0.273 55 L C 0.693 177.503 176.870 -0.101 0.000 1.195 55 L CA -0.322 54.424 54.840 -0.157 0.000 0.882 55 L CB 0.908 42.900 42.059 -0.112 0.000 1.133 55 L HN 0.425 nan 8.230 nan 0.000 0.483 56 V N 7.465 127.296 119.914 -0.138 0.000 2.584 56 V HA -0.028 4.093 4.120 0.002 0.000 0.303 56 V C -0.725 175.331 176.094 -0.064 0.000 1.035 56 V CA -0.793 61.444 62.300 -0.105 0.000 1.172 56 V CB 0.988 32.726 31.823 -0.141 0.000 0.896 56 V HN 0.731 nan 8.190 nan 0.000 0.486 57 P HA -0.159 nan 4.420 nan 0.000 0.215 57 P C 0.771 178.067 177.300 -0.006 0.000 1.153 57 P CA 1.718 64.812 63.100 -0.010 0.000 0.853 57 P CB 0.055 31.754 31.700 -0.002 0.000 0.788 58 D N -1.490 118.905 120.400 -0.009 0.000 2.340 58 D HA 0.103 4.744 4.640 0.002 0.000 0.220 58 D C 1.381 177.678 176.300 -0.004 0.000 1.039 58 D CA 0.356 54.357 54.000 0.002 0.000 0.866 58 D CB -1.191 39.617 40.800 0.014 0.000 0.913 58 D HN 0.255 nan 8.370 nan 0.000 0.523 59 G N 0.317 109.098 108.800 -0.032 0.000 2.233 59 G HA2 -0.346 3.615 3.960 0.002 0.000 0.270 59 G HA3 -0.346 3.615 3.960 0.002 0.000 0.270 59 G C 0.035 174.904 174.900 -0.051 0.000 1.011 59 G CA 0.628 45.697 45.100 -0.051 0.000 0.762 59 G HN 0.505 nan 8.290 nan 0.000 0.511 60 K N -1.884 118.488 120.400 -0.045 0.000 2.281 60 K HA 0.604 4.925 4.320 0.002 0.000 0.242 60 K C 0.546 177.117 176.600 -0.048 0.000 0.971 60 K CA -1.107 55.189 56.287 0.014 0.000 0.834 60 K CB 1.244 33.788 32.500 0.073 0.000 1.181 60 K HN -0.002 nan 8.250 nan 0.000 0.435 61 Y N 0.508 120.833 120.300 0.041 0.000 2.206 61 Y HA 0.088 4.639 4.550 0.002 0.000 0.292 61 Y C 1.042 176.999 175.900 0.095 0.000 1.123 61 Y CA 1.202 59.328 58.100 0.044 0.000 1.142 61 Y CB 0.644 39.132 38.460 0.047 0.000 1.006 61 Y HN 0.812 nan 8.280 nan 0.000 0.518 62 G N -0.596 108.386 108.800 0.303 0.000 2.621 62 G HA2 0.465 4.427 3.960 0.002 0.000 0.355 62 G HA3 0.465 4.427 3.960 0.002 0.000 0.355 62 G C -1.651 173.510 174.900 0.436 0.000 1.509 62 G CA -0.545 44.766 45.100 0.352 0.000 1.000 62 G HN 0.478 nan 8.290 nan 0.000 0.646 63 A N 2.109 125.097 122.820 0.280 0.000 2.609 63 A HA 0.892 5.213 4.320 0.002 0.000 0.291 63 A C -0.452 176.857 177.584 -0.460 0.000 1.096 63 A CA -0.669 51.311 52.037 -0.095 0.000 0.684 63 A CB 1.462 20.439 19.000 -0.039 0.000 1.282 63 A HN 0.817 nan 8.150 nan 0.000 0.412 64 Q N 1.006 120.287 119.800 -0.866 0.000 2.267 64 Q HA 0.315 4.656 4.340 0.002 0.000 0.255 64 Q C -0.081 175.711 176.000 -0.346 0.000 0.923 64 Q CA -0.568 54.767 55.803 -0.780 0.000 0.925 64 Q CB 1.059 29.266 28.738 -0.885 0.000 1.195 64 Q HN 0.799 nan 8.270 nan 0.000 0.417 65 N N 0.878 119.447 118.700 -0.219 0.000 2.495 65 N HA 0.050 4.791 4.740 0.002 0.000 0.294 65 N C 0.157 175.614 175.510 -0.088 0.000 1.276 65 N CA -0.414 52.571 53.050 -0.108 0.000 0.973 65 N CB 0.419 38.873 38.487 -0.056 0.000 1.143 65 N HN 0.347 nan 8.380 nan 0.000 0.589 66 D N -0.861 119.513 120.400 -0.043 0.000 2.221 66 D HA -0.118 4.523 4.640 0.002 0.000 0.204 66 D C 0.812 177.094 176.300 -0.031 0.000 0.982 66 D CA 1.043 55.026 54.000 -0.028 0.000 0.857 66 D CB 0.134 40.929 40.800 -0.008 0.000 0.934 66 D HN 0.394 nan 8.370 nan 0.000 0.475 67 K N -0.135 120.246 120.400 -0.032 0.000 2.525 67 K HA 0.021 4.342 4.320 0.002 0.000 0.192 67 K C 1.195 177.775 176.600 -0.032 0.000 1.029 67 K CA 0.430 56.704 56.287 -0.023 0.000 1.029 67 K CB 0.358 32.851 32.500 -0.011 0.000 0.814 67 K HN 0.224 nan 8.250 nan 0.000 0.503 68 G N 2.266 111.026 108.800 -0.067 0.000 2.143 68 G HA2 -0.285 3.676 3.960 0.002 0.000 0.249 68 G HA3 -0.285 3.676 3.960 0.002 0.000 0.249 68 G C -0.172 174.675 174.900 -0.089 0.000 0.981 68 G CA 0.720 45.769 45.100 -0.085 0.000 0.665 68 G HN 0.520 nan 8.290 nan 0.000 0.528 69 E N -0.717 119.435 120.200 -0.079 0.000 2.212 69 E HA 0.630 4.982 4.350 0.002 0.000 0.270 69 E C -0.138 176.425 176.600 -0.062 0.000 0.956 69 E CA -1.394 55.002 56.400 -0.006 0.000 0.825 69 E CB 1.252 30.974 29.700 0.036 0.000 1.167 69 E HN 0.271 nan 8.360 nan 0.000 0.400 70 W N 1.534 122.831 121.300 -0.006 0.000 2.166 70 W HA 0.251 4.912 4.660 0.002 0.000 0.364 70 W C 0.316 176.834 176.519 -0.003 0.000 1.344 70 W CA 0.117 57.460 57.345 -0.003 0.000 1.471 70 W CB 0.761 30.213 29.460 -0.014 0.000 1.220 70 W HN 0.785 nan 8.180 nan 0.000 0.666 71 N N -0.707 118.173 118.700 0.301 0.000 3.387 71 N HA 0.726 5.467 4.740 0.002 0.000 0.322 71 N C 0.242 175.849 175.510 0.161 0.000 1.588 71 N CA -0.211 52.939 53.050 0.166 0.000 0.778 71 N CB 0.036 38.584 38.487 0.102 0.000 1.883 71 N HN 0.760 nan 8.380 nan 0.000 0.628 72 G N -0.298 108.554 108.800 0.087 0.000 2.598 72 G HA2 -0.333 3.628 3.960 0.002 0.000 0.269 72 G HA3 -0.333 3.628 3.960 0.002 0.000 0.269 72 G C 0.709 175.612 174.900 0.005 0.000 1.289 72 G CA 0.681 45.808 45.100 0.044 0.000 0.926 72 G HN 0.713 nan 8.290 nan 0.000 0.567 73 M N -0.639 118.939 119.600 -0.036 0.000 2.149 73 M HA -0.127 4.354 4.480 0.002 0.000 0.261 73 M C 2.781 179.031 176.300 -0.084 0.000 1.064 73 M CA 2.027 57.281 55.300 -0.075 0.000 1.102 73 M CB -0.571 31.968 32.600 -0.102 0.000 1.369 73 M HN 0.366 nan 8.290 nan 0.000 0.408 74 V N 0.349 120.229 119.914 -0.056 0.000 2.343 74 V HA -0.257 3.864 4.120 0.002 0.000 0.247 74 V C 2.349 178.334 176.094 -0.180 0.000 1.051 74 V CA 1.816 64.008 62.300 -0.181 0.000 1.036 74 V CB -0.673 31.004 31.823 -0.243 0.000 0.654 74 V HN 0.372 nan 8.190 nan 0.000 0.451 75 K N 0.078 120.454 120.400 -0.039 0.000 2.217 75 K HA -0.094 4.228 4.320 0.002 0.000 0.202 75 K C 2.027 178.586 176.600 -0.068 0.000 1.051 75 K CA 1.021 57.296 56.287 -0.020 0.000 0.952 75 K CB -0.223 32.321 32.500 0.073 0.000 0.736 75 K HN 0.375 nan 8.250 nan 0.000 0.453 76 E N 0.432 120.588 120.200 -0.074 0.000 2.077 76 E HA -0.137 4.214 4.350 0.002 0.000 0.193 76 E C 1.984 178.510 176.600 -0.123 0.000 0.989 76 E CA 1.023 57.376 56.400 -0.080 0.000 0.800 76 E CB -0.161 29.494 29.700 -0.076 0.000 0.746 76 E HN 0.329 nan 8.360 nan 0.000 0.452 77 L N 0.367 121.487 121.223 -0.173 0.000 2.072 77 L HA -0.101 4.240 4.340 0.002 0.000 0.205 77 L C 2.553 179.210 176.870 -0.355 0.000 1.079 77 L CA 0.687 55.385 54.840 -0.237 0.000 0.752 77 L CB -0.365 41.536 42.059 -0.263 0.000 0.906 77 L HN 0.076 nan 8.230 nan 0.000 0.436 78 I N 0.134 120.515 120.570 -0.314 0.000 2.163 78 I HA -0.301 3.870 4.170 0.002 0.000 0.243 78 I C 1.529 177.443 176.117 -0.339 0.000 1.085 78 I CA 1.372 62.473 61.300 -0.332 0.000 1.347 78 I CB -0.360 37.508 38.000 -0.220 0.000 1.044 78 I HN 0.254 nan 8.210 nan 0.000 0.408 79 D N -0.564 119.720 120.400 -0.193 0.000 2.363 79 D HA -0.066 4.576 4.640 0.002 0.000 0.226 79 D C 0.414 176.707 176.300 -0.011 0.000 1.020 79 D CA 0.503 54.453 54.000 -0.084 0.000 0.892 79 D CB -0.189 40.594 40.800 -0.028 0.000 0.900 79 D HN 0.271 nan 8.370 nan 0.000 0.531 80 H N -0.964 118.076 119.070 -0.050 0.000 2.862 80 H HA -0.163 4.394 4.556 0.002 0.000 0.290 80 H C 0.843 176.145 175.328 -0.044 0.000 1.211 80 H CA 0.625 56.643 56.048 -0.049 0.000 1.140 80 H CB -1.383 28.356 29.762 -0.037 0.000 1.341 80 H HN 0.357 nan 8.280 nan 0.000 0.392 81 R N -0.262 120.254 120.500 0.027 0.000 2.310 81 R HA 0.451 4.792 4.340 0.002 0.000 0.202 81 R C 0.696 176.990 176.300 -0.011 0.000 0.933 81 R CA 0.783 56.890 56.100 0.011 0.000 1.054 81 R CB 0.888 31.186 30.300 -0.003 0.000 0.985 81 R HN 0.259 nan 8.270 nan 0.000 0.489 82 A N 0.071 122.877 122.820 -0.024 0.000 2.520 82 A HA 0.277 4.598 4.320 0.002 0.000 0.298 82 A C -0.545 177.003 177.584 -0.061 0.000 1.051 82 A CA -0.823 51.181 52.037 -0.055 0.000 0.690 82 A CB 1.582 20.533 19.000 -0.082 0.000 1.281 82 A HN -0.040 nan 8.150 nan 0.000 0.402 83 D N 0.626 120.964 120.400 -0.103 0.000 2.183 83 D HA 0.143 4.784 4.640 0.002 0.000 0.205 83 D C 0.252 176.431 176.300 -0.201 0.000 0.962 83 D CA 1.351 55.262 54.000 -0.149 0.000 0.849 83 D CB 0.292 40.933 40.800 -0.265 0.000 0.978 83 D HN 0.484 nan 8.370 nan 0.000 0.488 84 L N -0.323 120.771 121.223 -0.215 0.000 2.376 84 L HA 0.610 4.951 4.340 0.002 0.000 0.258 84 L C -1.014 175.766 176.870 -0.150 0.000 1.013 84 L CA -1.076 53.645 54.840 -0.199 0.000 0.822 84 L CB 2.466 44.369 42.059 -0.261 0.000 1.388 84 L HN -0.254 nan 8.230 nan 0.000 0.413 85 A N 1.746 124.494 122.820 -0.121 0.000 2.310 85 A HA 0.730 5.051 4.320 0.002 0.000 0.304 85 A C -1.003 176.549 177.584 -0.053 0.000 1.231 85 A CA -0.427 51.551 52.037 -0.098 0.000 0.799 85 A CB 1.197 20.139 19.000 -0.097 0.000 1.162 85 A HN 0.343 nan 8.150 nan 0.000 0.486 86 V N 2.301 122.167 119.914 -0.080 0.000 2.304 86 V HA 0.778 4.899 4.120 0.002 0.000 0.278 86 V C 0.312 176.363 176.094 -0.071 0.000 1.018 86 V CA 0.609 62.871 62.300 -0.064 0.000 0.814 86 V CB 0.390 32.136 31.823 -0.129 0.000 1.021 86 V HN 1.474 nan 8.190 nan 0.000 0.440 87 A N 6.570 129.391 122.820 0.001 0.000 2.438 87 A HA 0.811 5.132 4.320 0.002 0.000 0.301 87 A C -3.048 174.472 177.584 -0.108 0.000 1.101 87 A CA -0.862 51.137 52.037 -0.065 0.000 0.621 87 A CB 1.329 20.244 19.000 -0.141 0.000 1.350 87 A HN 0.413 nan 8.150 nan 0.000 0.496 88 P HA 0.310 nan 4.420 nan 0.000 0.237 88 P C -0.893 175.918 177.300 -0.815 0.000 1.788 88 P CA 0.217 62.515 63.100 -1.336 0.000 1.061 88 P CB -0.343 30.259 31.700 -1.829 0.000 1.967 89 L N 2.787 123.849 121.223 -0.269 0.000 2.257 89 L HA 0.321 4.663 4.340 0.002 0.000 0.290 89 L C 0.082 177.086 176.870 0.223 0.000 1.044 89 L CA 0.098 55.004 54.840 0.109 0.000 0.810 89 L CB 0.798 42.994 42.059 0.228 0.000 1.193 89 L HN -0.004 nan 8.230 nan 0.000 0.425 90 T N 6.402 121.079 114.554 0.205 0.000 2.870 90 T HA 0.316 4.667 4.350 0.002 0.000 0.300 90 T C 0.494 175.082 174.700 -0.187 0.000 0.989 90 T CA 0.120 62.269 62.100 0.081 0.000 1.139 90 T CB 0.039 68.926 68.868 0.031 0.000 0.920 90 T HN 0.405 nan 8.240 nan 0.000 0.537 91 I N 4.599 124.883 120.570 -0.476 0.000 2.347 91 I HA 0.200 4.371 4.170 0.002 0.000 0.294 91 I C 1.087 176.926 176.117 -0.464 0.000 1.090 91 I CA -0.179 60.524 61.300 -0.995 0.000 1.314 91 I CB 0.061 37.558 38.000 -0.838 0.000 1.423 91 I HN 0.691 nan 8.210 nan 0.000 0.503 92 T N 1.878 116.264 114.554 -0.281 0.000 2.908 92 T HA 0.253 4.604 4.350 0.002 0.000 0.290 92 T C 0.699 175.457 174.700 0.097 0.000 1.034 92 T CA -0.646 61.445 62.100 -0.016 0.000 1.010 92 T CB 1.486 70.408 68.868 0.091 0.000 1.068 92 T HN 0.450 nan 8.240 nan 0.000 0.481 93 Y N 2.867 123.182 120.300 0.024 0.000 2.128 93 Y HA -0.151 4.400 4.550 0.002 0.000 0.284 93 Y C 2.352 178.315 175.900 0.105 0.000 1.154 93 Y CA 2.585 60.716 58.100 0.052 0.000 1.149 93 Y CB -0.791 37.689 38.460 0.033 0.000 0.976 93 Y HN 0.549 nan 8.280 nan 0.000 0.505 94 V N -1.137 118.847 119.914 0.116 0.000 2.490 94 V HA -0.212 3.909 4.120 0.002 0.000 0.250 94 V C 2.207 178.403 176.094 0.171 0.000 1.061 94 V CA 2.054 64.428 62.300 0.124 0.000 1.064 94 V CB -0.798 31.193 31.823 0.281 0.000 0.670 94 V HN 0.310 nan 8.190 nan 0.000 0.461 95 R N 0.379 120.975 120.500 0.159 0.000 2.119 95 R HA 0.010 4.351 4.340 0.002 0.000 0.222 95 R C 2.296 178.586 176.300 -0.018 0.000 1.088 95 R CA 1.331 57.422 56.100 -0.015 0.000 0.984 95 R CB -0.289 30.128 30.300 0.196 0.000 0.884 95 R HN 0.614 nan 8.270 nan 0.000 0.447 96 E N 0.615 120.873 120.200 0.097 0.000 2.401 96 E HA -0.149 4.202 4.350 0.002 0.000 0.199 96 E C 1.242 177.784 176.600 -0.097 0.000 1.023 96 E CA 0.816 57.252 56.400 0.061 0.000 0.859 96 E CB 0.157 29.905 29.700 0.081 0.000 0.780 96 E HN 0.253 nan 8.360 nan 0.000 0.523 97 K N 0.161 120.465 120.400 -0.160 0.000 2.379 97 K HA -0.002 4.319 4.320 0.002 0.000 0.194 97 K C 1.743 178.265 176.600 -0.131 0.000 1.031 97 K CA 0.646 56.844 56.287 -0.148 0.000 1.037 97 K CB 0.828 33.233 32.500 -0.158 0.000 0.824 97 K HN 0.093 nan 8.250 nan 0.000 0.516 98 V N -1.830 117.955 119.914 -0.215 0.000 3.612 98 V HA 0.305 4.426 4.120 0.002 0.000 0.268 98 V C 0.571 176.462 176.094 -0.338 0.000 1.365 98 V CA -0.362 61.768 62.300 -0.284 0.000 1.044 98 V CB -0.282 31.265 31.823 -0.461 0.000 0.820 98 V HN 0.142 nan 8.190 nan 0.000 0.444 99 I N -2.895 117.457 120.570 -0.363 0.000 3.279 99 I HA 0.788 4.959 4.170 0.002 0.000 0.315 99 I C -1.678 174.214 176.117 -0.374 0.000 1.187 99 I CA -0.798 60.260 61.300 -0.403 0.000 0.953 99 I CB 2.219 39.885 38.000 -0.558 0.000 1.279 99 I HN -0.175 nan 8.210 nan 0.000 0.465 100 D N 1.060 121.228 120.400 -0.386 0.000 2.299 100 D HA 0.664 5.305 4.640 0.002 0.000 0.243 100 D C -1.430 174.620 176.300 -0.418 0.000 0.982 100 D CA 0.147 53.992 54.000 -0.258 0.000 0.924 100 D CB 2.092 42.826 40.800 -0.110 0.000 1.238 100 D HN 0.350 nan 8.370 nan 0.000 0.484 101 F N 0.033 119.975 119.950 -0.013 0.000 2.576 101 F HA 0.317 4.846 4.527 0.002 0.000 0.313 101 F C 0.850 176.671 175.800 0.036 0.000 1.078 101 F CA -0.839 57.168 58.000 0.012 0.000 0.921 101 F CB 1.653 40.656 39.000 0.005 0.000 1.232 101 F HN 0.155 nan 8.300 nan 0.000 0.459 102 S N 1.564 117.432 115.700 0.279 0.000 2.655 102 S HA 0.469 4.940 4.470 0.002 0.000 0.265 102 S C -0.147 174.564 174.600 0.186 0.000 1.240 102 S CA -1.024 57.297 58.200 0.202 0.000 0.986 102 S CB 0.738 64.063 63.200 0.209 0.000 0.985 102 S HN 0.396 nan 8.310 nan 0.000 0.562 103 K N 1.830 122.313 120.400 0.138 0.000 2.336 103 K HA 0.273 4.594 4.320 0.002 0.000 0.262 103 K C -2.301 174.355 176.600 0.094 0.000 0.992 103 K CA -1.679 54.663 56.287 0.090 0.000 0.927 103 K CB -0.314 32.232 32.500 0.077 0.000 0.956 103 K HN 0.547 nan 8.250 nan 0.000 0.495 104 P HA 0.028 nan 4.420 nan 0.000 0.271 104 P C 0.008 177.314 177.300 0.011 0.000 1.216 104 P CA -0.014 63.033 63.100 -0.088 0.000 0.776 104 P CB 0.176 31.766 31.700 -0.184 0.000 0.881 105 F N 0.513 120.538 119.950 0.125 0.000 2.695 105 F HA 0.558 5.086 4.527 0.002 0.000 0.303 105 F C 0.530 176.423 175.800 0.155 0.000 1.091 105 F CA -0.560 57.533 58.000 0.154 0.000 1.300 105 F CB 0.164 39.292 39.000 0.212 0.000 1.071 105 F HN 0.124 nan 8.300 nan 0.000 0.578 106 M N 1.084 120.581 119.600 -0.172 0.000 2.523 106 M HA 0.367 4.848 4.480 0.002 0.000 0.287 106 M C -1.432 174.683 176.300 -0.310 0.000 1.160 106 M CA -0.382 54.841 55.300 -0.127 0.000 0.902 106 M CB 2.097 34.707 32.600 0.018 0.000 1.752 106 M HN 0.143 nan 8.290 nan 0.000 0.504 107 T N 2.830 117.227 114.554 -0.261 0.000 2.918 107 T HA 0.918 5.269 4.350 0.002 0.000 0.286 107 T C -0.677 173.820 174.700 -0.340 0.000 1.026 107 T CA -0.677 61.240 62.100 -0.306 0.000 1.031 107 T CB 1.591 70.340 68.868 -0.198 0.000 1.046 107 T HN 0.816 nan 8.240 nan 0.000 0.479 108 L N -1.750 119.250 121.223 -0.372 0.000 2.995 108 L HA 1.015 5.357 4.340 0.002 0.000 0.281 108 L C -0.497 176.206 176.870 -0.278 0.000 1.010 108 L CA -0.894 53.754 54.840 -0.320 0.000 1.019 108 L CB 0.862 42.675 42.059 -0.409 0.000 1.601 108 L HN 1.243 nan 8.230 nan 0.000 0.360 109 G N -0.277 108.384 108.800 -0.231 0.000 2.632 109 G HA2 0.556 4.517 3.960 0.002 0.000 0.292 109 G HA3 0.556 4.517 3.960 0.002 0.000 0.292 109 G C -1.516 173.262 174.900 -0.203 0.000 1.465 109 G CA -0.771 44.192 45.100 -0.229 0.000 0.824 109 G HN 0.624 nan 8.290 nan 0.000 0.509 110 I N 1.345 121.751 120.570 -0.274 0.000 2.556 110 I HA 0.408 4.579 4.170 0.002 0.000 0.284 110 I C 0.835 176.859 176.117 -0.156 0.000 1.114 110 I CA 0.499 61.658 61.300 -0.236 0.000 1.418 110 I CB 1.342 39.095 38.000 -0.411 0.000 1.394 110 I HN 0.452 nan 8.210 nan 0.000 0.552 111 S N 5.878 121.536 115.700 -0.070 0.000 2.973 111 S HA 0.688 5.160 4.470 0.002 0.000 0.317 111 S C -0.934 173.664 174.600 -0.002 0.000 1.196 111 S CA -0.653 57.527 58.200 -0.034 0.000 0.894 111 S CB 1.192 64.381 63.200 -0.019 0.000 1.292 111 S HN 0.393 nan 8.310 nan 0.000 0.614 112 I N 2.243 122.817 120.570 0.006 0.000 2.436 112 I HA 0.481 4.653 4.170 0.002 0.000 0.289 112 I C -1.243 174.905 176.117 0.052 0.000 1.010 112 I CA -0.704 60.600 61.300 0.006 0.000 1.098 112 I CB 1.820 39.798 38.000 -0.036 0.000 1.266 112 I HN 0.379 nan 8.210 nan 0.000 0.434 113 L N 8.165 129.433 121.223 0.075 0.000 2.287 113 L HA 0.564 4.905 4.340 0.002 0.000 0.287 113 L C -1.344 175.649 176.870 0.206 0.000 1.022 113 L CA 0.082 54.997 54.840 0.125 0.000 0.814 113 L CB 0.680 42.814 42.059 0.125 0.000 1.217 113 L HN 0.510 nan 8.230 nan 0.000 0.420 114 Y N 3.817 124.131 120.300 0.024 0.000 2.840 114 Y HA 0.578 5.129 4.550 0.001 0.000 0.324 114 Y C -0.494 175.426 175.900 0.034 0.000 1.378 114 Y CA -1.313 56.802 58.100 0.025 0.000 1.077 114 Y CB 1.332 39.794 38.460 0.002 0.000 1.361 114 Y HN 0.580 nan 8.280 nan 0.000 0.459 115 R N 1.922 122.036 120.500 -0.643 0.000 2.637 115 R HA 0.370 4.711 4.340 0.002 0.000 0.269 115 R C -0.653 175.510 176.300 -0.228 0.000 1.089 115 R CA -0.748 55.093 56.100 -0.432 0.000 1.177 115 R CB 0.644 30.608 30.300 -0.559 0.000 1.091 115 R HN 0.506 nan 8.270 nan 0.000 0.540 116 K N -0.224 120.106 120.400 -0.117 0.000 2.098 116 K HA 0.223 4.544 4.320 0.002 0.000 0.244 116 K C 0.781 177.355 176.600 -0.043 0.000 1.014 116 K CA 0.400 56.661 56.287 -0.042 0.000 0.917 116 K CB 0.910 33.396 32.500 -0.023 0.000 1.072 116 K HN 0.807 nan 8.250 nan 0.000 0.477 117 G N 0.458 109.255 108.800 -0.004 0.000 2.184 117 G HA2 -0.282 3.679 3.960 0.002 0.000 0.264 117 G HA3 -0.282 3.679 3.960 0.002 0.000 0.264 117 G C 0.244 175.159 174.900 0.024 0.000 0.975 117 G CA 0.879 45.982 45.100 0.004 0.000 0.642 117 G HN 0.723 nan 8.290 nan 0.000 0.536 118 T N -2.339 112.248 114.554 0.055 0.000 2.936 118 T HA 0.741 5.092 4.350 0.002 0.000 0.282 118 T C -0.506 174.252 174.700 0.095 0.000 1.003 118 T CA -0.713 61.447 62.100 0.100 0.000 1.005 118 T CB 2.480 71.478 68.868 0.217 0.000 1.097 118 T HN -0.014 nan 8.240 nan 0.000 0.532 119 P HA 0.152 nan 4.420 nan 0.000 0.229 119 P C 0.465 177.791 177.300 0.045 0.000 1.160 119 P CA 0.026 63.156 63.100 0.051 0.000 0.777 119 P CB -0.015 31.707 31.700 0.036 0.000 0.814 120 I N 2.621 123.230 120.570 0.065 0.000 2.752 120 I HA -0.068 4.103 4.170 0.002 0.000 0.286 120 I C 0.773 176.901 176.117 0.019 0.000 1.180 120 I CA 1.125 62.428 61.300 0.007 0.000 1.404 120 I CB -0.305 37.659 38.000 -0.061 0.000 1.389 120 I HN 0.029 nan 8.210 nan 0.000 0.549 121 D N 3.516 123.911 120.400 -0.009 0.000 2.520 121 D HA 0.093 4.734 4.640 0.002 0.000 0.223 121 D C 0.445 176.738 176.300 -0.012 0.000 1.186 121 D CA 0.264 54.265 54.000 0.002 0.000 0.821 121 D CB 0.988 41.793 40.800 0.008 0.000 1.072 121 D HN 0.612 nan 8.370 nan 0.000 0.518 122 S N -1.179 114.499 115.700 -0.037 0.000 2.636 122 S HA 0.575 5.046 4.470 0.002 0.000 0.268 122 S C 0.680 175.243 174.600 -0.062 0.000 1.159 122 S CA -0.178 58.004 58.200 -0.030 0.000 0.815 122 S CB 1.510 64.701 63.200 -0.014 0.000 1.130 122 S HN -0.129 nan 8.310 nan 0.000 0.471 123 A N 0.682 123.492 122.820 -0.016 0.000 2.015 123 A HA 0.005 4.326 4.320 0.002 0.000 0.219 123 A C 1.604 179.157 177.584 -0.052 0.000 1.163 123 A CA 1.770 53.796 52.037 -0.018 0.000 0.646 123 A CB -1.059 18.045 19.000 0.174 0.000 0.806 123 A HN 0.825 nan 8.150 nan 0.000 0.448 124 D N 0.457 120.841 120.400 -0.027 0.000 2.097 124 D HA -0.136 4.505 4.640 0.002 0.000 0.195 124 D C 1.080 177.328 176.300 -0.085 0.000 0.989 124 D CA 1.428 55.400 54.000 -0.047 0.000 0.827 124 D CB -0.378 40.400 40.800 -0.036 0.000 0.966 124 D HN 0.356 nan 8.370 nan 0.000 0.456 125 D N 0.416 120.761 120.400 -0.092 0.000 2.221 125 D HA -0.095 4.546 4.640 0.002 0.000 0.204 125 D C 2.281 178.485 176.300 -0.161 0.000 0.982 125 D CA 0.346 54.283 54.000 -0.104 0.000 0.857 125 D CB -0.135 40.613 40.800 -0.088 0.000 0.934 125 D HN 0.275 nan 8.370 nan 0.000 0.475 126 L N 0.225 121.298 121.223 -0.249 0.000 2.127 126 L HA 0.010 4.352 4.340 0.002 0.000 0.203 126 L C 2.496 179.164 176.870 -0.337 0.000 1.080 126 L CA 0.778 55.383 54.840 -0.392 0.000 0.768 126 L CB -0.333 41.286 42.059 -0.734 0.000 0.924 126 L HN -0.045 nan 8.230 nan 0.000 0.444 127 A N 1.233 123.889 122.820 -0.273 0.000 1.933 127 A HA -0.224 4.098 4.320 0.002 0.000 0.218 127 A C 2.147 179.672 177.584 -0.099 0.000 1.175 127 A CA 1.876 53.842 52.037 -0.119 0.000 0.628 127 A CB -0.468 18.514 19.000 -0.029 0.000 0.814 127 A HN 0.521 nan 8.150 nan 0.000 0.444 128 K N -0.902 119.439 120.400 -0.098 0.000 2.525 128 K HA 0.023 4.344 4.320 0.002 0.000 0.192 128 K C 0.727 177.270 176.600 -0.094 0.000 1.029 128 K CA 0.370 56.609 56.287 -0.079 0.000 1.029 128 K CB 0.065 32.529 32.500 -0.060 0.000 0.814 128 K HN 0.488 nan 8.250 nan 0.000 0.503 129 Q N 0.694 120.415 119.800 -0.131 0.000 2.528 129 Q HA 0.145 4.486 4.340 0.002 0.000 0.289 129 Q C -0.420 175.439 176.000 -0.235 0.000 1.091 129 Q CA -0.136 55.590 55.803 -0.128 0.000 0.797 129 Q CB 2.168 30.857 28.738 -0.081 0.000 1.466 129 Q HN 0.174 nan 8.270 nan 0.000 0.436 130 T N -2.469 111.991 114.554 -0.157 0.000 3.041 130 T HA 0.208 4.559 4.350 0.002 0.000 0.276 130 T C 1.196 175.952 174.700 0.094 0.000 0.948 130 T CA 0.059 62.064 62.100 -0.158 0.000 0.885 130 T CB 0.278 69.136 68.868 -0.016 0.000 1.175 130 T HN 0.611 nan 8.240 nan 0.000 0.529 131 K N 1.288 121.728 120.400 0.068 0.000 2.025 131 K HA 0.162 4.483 4.320 0.002 0.000 0.207 131 K C 0.372 177.063 176.600 0.152 0.000 1.049 131 K CA 0.759 57.109 56.287 0.105 0.000 0.933 131 K CB -0.219 32.327 32.500 0.075 0.000 0.714 131 K HN 0.445 nan 8.250 nan 0.000 0.438 132 I N 2.783 123.441 120.570 0.147 0.000 2.379 132 I HA 0.034 4.205 4.170 0.002 0.000 0.290 132 I C 0.017 176.307 176.117 0.289 0.000 1.063 132 I CA -0.201 61.215 61.300 0.194 0.000 1.351 132 I CB 1.135 39.199 38.000 0.108 0.000 1.410 132 I HN 0.204 nan 8.210 nan 0.000 0.505 133 E N 6.141 126.527 120.200 0.311 0.000 2.345 133 E HA 0.453 4.804 4.350 0.002 0.000 0.259 133 E C -1.368 175.358 176.600 0.209 0.000 1.117 133 E CA -0.391 56.197 56.400 0.313 0.000 0.913 133 E CB 1.341 31.195 29.700 0.255 0.000 1.057 133 E HN 0.516 nan 8.360 nan 0.000 0.432 134 Y N -2.442 117.890 120.300 0.052 0.000 2.641 134 Y HA 0.688 5.239 4.550 0.002 0.000 0.333 134 Y C -0.250 175.550 175.900 -0.166 0.000 1.174 134 Y CA -0.802 57.060 58.100 -0.397 0.000 1.057 134 Y CB 1.142 39.434 38.460 -0.279 0.000 1.322 134 Y HN 0.636 nan 8.280 nan 0.000 0.457 135 G N 0.101 108.861 108.800 -0.066 0.000 2.510 135 G HA2 0.820 4.781 3.960 0.002 0.000 0.277 135 G HA3 0.820 4.781 3.960 0.002 0.000 0.277 135 G C -1.790 173.166 174.900 0.094 0.000 1.223 135 G CA -0.221 44.931 45.100 0.087 0.000 0.887 135 G HN 1.638 nan 8.290 nan 0.000 0.485 136 A N -1.724 121.191 122.820 0.158 0.000 2.581 136 A HA 0.744 5.065 4.320 0.002 0.000 0.290 136 A C -1.044 176.637 177.584 0.161 0.000 1.119 136 A CA -0.255 51.872 52.037 0.151 0.000 0.670 136 A CB 0.815 19.897 19.000 0.136 0.000 1.280 136 A HN 1.609 nan 8.150 nan 0.000 0.425 137 V N 1.753 121.747 119.914 0.135 0.000 2.572 137 V HA 0.230 4.351 4.120 0.002 0.000 0.291 137 V C 1.075 177.250 176.094 0.135 0.000 1.039 137 V CA 0.030 62.406 62.300 0.125 0.000 1.055 137 V CB 0.695 32.579 31.823 0.102 0.000 0.969 137 V HN 0.865 nan 8.190 nan 0.000 0.482 138 R N 4.163 124.743 120.500 0.134 0.000 2.590 138 R HA 0.056 4.397 4.340 0.002 0.000 0.274 138 R C 0.223 176.608 176.300 0.141 0.000 1.061 138 R CA 0.098 56.281 56.100 0.138 0.000 1.081 138 R CB 0.075 30.442 30.300 0.111 0.000 0.984 138 R HN 0.916 nan 8.270 nan 0.000 0.448 139 D N 0.969 121.450 120.400 0.134 0.000 2.981 139 D HA -0.147 4.495 4.640 0.002 0.000 0.223 139 D C -0.117 176.286 176.300 0.170 0.000 1.151 139 D CA 1.515 55.594 54.000 0.132 0.000 0.827 139 D CB -1.126 39.751 40.800 0.128 0.000 1.101 139 D HN 0.768 nan 8.370 nan 0.000 0.426 140 G N -0.569 108.314 108.800 0.138 0.000 2.667 140 G HA2 0.472 4.433 3.960 0.002 0.000 0.310 140 G HA3 0.472 4.433 3.960 0.002 0.000 0.310 140 G C 1.030 175.981 174.900 0.084 0.000 1.259 140 G CA 0.221 45.377 45.100 0.095 0.000 1.019 140 G HN 0.093 nan 8.290 nan 0.000 0.496 141 S N -1.299 114.430 115.700 0.048 0.000 2.423 141 S HA -0.104 4.367 4.470 0.002 0.000 0.231 141 S C 1.993 176.639 174.600 0.076 0.000 1.014 141 S CA 1.929 60.173 58.200 0.072 0.000 0.965 141 S CB -0.378 62.849 63.200 0.046 0.000 0.785 141 S HN 0.432 nan 8.310 nan 0.000 0.495 142 T N 2.460 117.051 114.554 0.062 0.000 2.770 142 T HA 0.056 4.407 4.350 0.002 0.000 0.263 142 T C 1.715 176.593 174.700 0.297 0.000 1.039 142 T CA 1.420 63.606 62.100 0.144 0.000 1.142 142 T CB -0.396 68.544 68.868 0.120 0.000 0.868 142 T HN 0.443 nan 8.240 nan 0.000 0.435 143 M N 0.990 120.715 119.600 0.208 0.000 2.108 143 M HA -0.173 4.308 4.480 0.002 0.000 0.261 143 M C 2.160 178.469 176.300 0.014 0.000 1.066 143 M CA 1.691 57.110 55.300 0.199 0.000 1.107 143 M CB -0.589 32.115 32.600 0.173 0.000 1.356 143 M HN 0.195 nan 8.290 nan 0.000 0.406 144 T N 0.721 115.274 114.554 -0.002 0.000 2.708 144 T HA -0.199 4.152 4.350 0.002 0.000 0.266 144 T C 1.341 175.972 174.700 -0.115 0.000 1.037 144 T CA 1.813 63.851 62.100 -0.104 0.000 1.146 144 T CB -0.695 68.162 68.868 -0.020 0.000 0.865 144 T HN 0.537 nan 8.240 nan 0.000 0.435 145 F N 1.190 121.049 119.950 -0.152 0.000 2.087 145 F HA -0.189 4.339 4.527 0.002 0.000 0.299 145 F C 1.727 177.320 175.800 -0.346 0.000 1.100 145 F CA 1.418 59.268 58.000 -0.250 0.000 1.226 145 F CB -0.518 38.293 39.000 -0.315 0.000 0.983 145 F HN 0.108 nan 8.300 nan 0.000 0.479 146 F N 0.618 120.507 119.950 -0.101 0.000 2.206 146 F HA -0.056 4.472 4.527 0.003 0.000 0.298 146 F C 2.525 178.003 175.800 -0.537 0.000 1.090 146 F CA 1.675 59.580 58.000 -0.158 0.000 1.323 146 F CB -0.759 38.346 39.000 0.176 0.000 1.028 146 F HN -0.100 nan 8.300 nan 0.000 0.492 147 K N 0.374 120.217 120.400 -0.927 0.000 2.097 147 K HA -0.156 4.165 4.320 0.002 0.000 0.206 147 K C 1.462 177.639 176.600 -0.705 0.000 1.049 147 K CA 1.225 56.523 56.287 -1.647 0.000 0.933 147 K CB 0.090 31.727 32.500 -1.438 0.000 0.717 147 K HN 0.008 nan 8.250 nan 0.000 0.442 148 K N 0.673 120.793 120.400 -0.466 0.000 2.374 148 K HA 0.090 4.411 4.320 0.002 0.000 0.196 148 K C 0.546 176.972 176.600 -0.289 0.000 1.023 148 K CA 0.017 56.126 56.287 -0.296 0.000 1.103 148 K CB 0.640 33.008 32.500 -0.220 0.000 0.848 148 K HN 0.005 nan 8.250 nan 0.000 0.528 149 S N 1.368 116.840 115.700 -0.380 0.000 2.572 149 S HA 0.080 4.551 4.470 0.002 0.000 0.279 149 S C 0.839 175.342 174.600 -0.162 0.000 1.341 149 S CA -0.026 57.956 58.200 -0.363 0.000 1.043 149 S CB 0.520 63.440 63.200 -0.467 0.000 0.887 149 S HN -0.000 nan 8.310 nan 0.000 0.516 150 K N 3.145 123.462 120.400 -0.137 0.000 2.387 150 K HA 0.327 4.649 4.320 0.002 0.000 0.203 150 K C -0.188 176.369 176.600 -0.072 0.000 1.030 150 K CA 0.045 56.285 56.287 -0.078 0.000 1.099 150 K CB 0.130 32.586 32.500 -0.073 0.000 0.863 150 K HN 0.598 nan 8.250 nan 0.000 0.529 151 I N 1.596 122.112 120.570 -0.090 0.000 2.352 151 I HA -0.035 4.137 4.170 0.002 0.000 0.290 151 I C 1.912 177.947 176.117 -0.136 0.000 1.036 151 I CA -0.043 61.168 61.300 -0.148 0.000 1.336 151 I CB 1.386 39.223 38.000 -0.272 0.000 1.407 151 I HN 0.076 nan 8.210 nan 0.000 0.497 152 S N 4.469 120.101 115.700 -0.113 0.000 2.422 152 S HA -0.304 4.167 4.470 0.002 0.000 0.248 152 S C 1.912 176.484 174.600 -0.047 0.000 1.069 152 S CA 2.907 61.068 58.200 -0.065 0.000 1.214 152 S CB -0.232 62.925 63.200 -0.071 0.000 1.122 152 S HN 0.821 nan 8.310 nan 0.000 0.432 153 T N 0.803 115.271 114.554 -0.143 0.000 2.653 153 T HA -0.153 4.198 4.350 0.002 0.000 0.268 153 T C 1.628 176.417 174.700 0.149 0.000 1.035 153 T CA 2.019 64.072 62.100 -0.077 0.000 1.154 153 T CB -0.694 68.044 68.868 -0.217 0.000 0.862 153 T HN 0.567 nan 8.240 nan 0.000 0.441 154 Y N 1.579 121.974 120.300 0.158 0.000 2.293 154 Y HA 0.048 4.599 4.550 0.002 0.000 0.291 154 Y C 2.414 178.513 175.900 0.333 0.000 1.137 154 Y CA -0.168 58.109 58.100 0.294 0.000 1.202 154 Y CB -0.838 37.644 38.460 0.036 0.000 0.990 154 Y HN 0.412 nan 8.280 nan 0.000 0.537 155 E N 0.326 120.714 120.200 0.313 0.000 2.072 155 E HA -0.208 4.143 4.350 0.002 0.000 0.191 155 E C 2.122 178.917 176.600 0.324 0.000 0.985 155 E CA 1.130 57.705 56.400 0.292 0.000 0.801 155 E CB -0.103 29.692 29.700 0.157 0.000 0.750 155 E HN 0.365 nan 8.360 nan 0.000 0.452 156 K N 0.652 121.201 120.400 0.248 0.000 2.097 156 K HA -0.106 4.215 4.320 0.002 0.000 0.205 156 K C 2.118 178.898 176.600 0.300 0.000 1.050 156 K CA 1.017 57.431 56.287 0.212 0.000 0.938 156 K CB 0.050 32.629 32.500 0.131 0.000 0.718 156 K HN 0.054 nan 8.250 nan 0.000 0.442 157 M N -0.354 119.489 119.600 0.405 0.000 2.175 157 M HA -0.186 4.295 4.480 0.002 0.000 0.264 157 M C 2.029 178.621 176.300 0.487 0.000 1.063 157 M CA 1.485 57.095 55.300 0.518 0.000 1.119 157 M CB -0.387 32.513 32.600 0.501 0.000 1.377 157 M HN 0.425 nan 8.290 nan 0.000 0.415 158 W N 1.144 122.633 121.300 0.315 0.000 2.381 158 W HA -0.188 4.474 4.660 0.003 0.000 0.301 158 W C 2.176 178.783 176.519 0.148 0.000 1.205 158 W CA 1.455 58.934 57.345 0.223 0.000 1.285 158 W CB -0.165 29.444 29.460 0.249 0.000 1.133 158 W HN 0.214 nan 8.180 nan 0.000 0.521 159 A N 0.408 123.241 122.820 0.022 0.000 1.940 159 A HA -0.262 4.059 4.320 0.002 0.000 0.219 159 A C 1.836 179.329 177.584 -0.151 0.000 1.176 159 A CA 1.803 53.752 52.037 -0.148 0.000 0.631 159 A CB -1.441 17.583 19.000 0.039 0.000 0.814 159 A HN 0.463 nan 8.150 nan 0.000 0.446 160 F N 0.842 120.690 119.950 -0.171 0.000 2.074 160 F HA -0.091 4.437 4.527 0.001 0.000 0.293 160 F C 2.483 178.070 175.800 -0.355 0.000 1.116 160 F CA 1.891 59.751 58.000 -0.233 0.000 1.212 160 F CB -0.412 38.471 39.000 -0.194 0.000 0.998 160 F HN 0.323 nan 8.300 nan 0.000 0.471 161 M N -0.208 119.221 119.600 -0.285 0.000 2.435 161 M HA -0.076 4.406 4.480 0.002 0.000 0.262 161 M C 1.367 177.418 176.300 -0.415 0.000 1.065 161 M CA 2.053 57.127 55.300 -0.376 0.000 1.076 161 M CB -0.845 31.683 32.600 -0.120 0.000 1.403 161 M HN 0.236 nan 8.290 nan 0.000 0.454 162 S N -0.519 114.818 115.700 -0.606 0.000 2.572 162 S HA 0.192 4.664 4.470 0.002 0.000 0.228 162 S C 0.913 175.225 174.600 -0.480 0.000 0.963 162 S CA -0.067 57.723 58.200 -0.682 0.000 0.939 162 S CB -0.225 62.135 63.200 -1.400 0.000 0.804 162 S HN 0.624 nan 8.310 nan 0.000 0.480 163 S N 0.146 115.579 115.700 -0.445 0.000 3.021 163 S HA 0.467 4.939 4.470 0.002 0.000 0.252 163 S C -0.184 174.209 174.600 -0.344 0.000 0.996 163 S CA -0.840 57.156 58.200 -0.339 0.000 1.084 163 S CB 0.290 63.322 63.200 -0.280 0.000 1.021 163 S HN 0.151 nan 8.310 nan 0.000 0.566 164 R N 1.686 121.953 120.500 -0.389 0.000 2.500 164 R HA 0.386 4.728 4.340 0.002 0.000 0.275 164 R C 1.461 177.632 176.300 -0.215 0.000 1.051 164 R CA -0.797 55.089 56.100 -0.357 0.000 1.088 164 R CB 0.150 30.202 30.300 -0.413 0.000 1.063 164 R HN 0.506 nan 8.270 nan 0.000 0.511 165 Q N 1.127 120.827 119.800 -0.166 0.000 2.029 165 Q HA -0.231 4.110 4.340 0.002 0.000 0.209 165 Q C -0.090 175.848 176.000 -0.104 0.000 0.999 165 Q CA 1.718 57.455 55.803 -0.111 0.000 0.857 165 Q CB 0.192 28.881 28.738 -0.082 0.000 0.926 165 Q HN 0.540 nan 8.270 nan 0.000 0.415 166 Q N 1.004 120.739 119.800 -0.108 0.000 2.331 166 Q HA 0.191 4.532 4.340 0.002 0.000 0.257 166 Q C -1.105 174.822 176.000 -0.122 0.000 0.957 166 Q CA -0.285 55.459 55.803 -0.098 0.000 0.923 166 Q CB 1.371 30.057 28.738 -0.088 0.000 1.212 166 Q HN 0.197 nan 8.270 nan 0.000 0.443 167 S N 2.858 118.493 115.700 -0.109 0.000 2.642 167 S HA -0.027 4.444 4.470 0.002 0.000 0.308 167 S C 0.778 175.316 174.600 -0.102 0.000 1.255 167 S CA 0.653 58.787 58.200 -0.110 0.000 1.057 167 S CB 0.428 63.583 63.200 -0.074 0.000 0.785 167 S HN 0.758 nan 8.310 nan 0.000 0.500 168 A N 5.432 128.193 122.820 -0.099 0.000 2.275 168 A HA 0.344 4.665 4.320 0.002 0.000 0.212 168 A C 0.608 178.243 177.584 0.086 0.000 1.201 168 A CA -0.018 52.025 52.037 0.010 0.000 0.843 168 A CB -0.062 18.919 19.000 -0.031 0.000 0.873 168 A HN 0.772 nan 8.150 nan 0.000 0.492 169 L N 2.343 123.585 121.223 0.032 0.000 2.315 169 L HA 0.266 4.608 4.340 0.002 0.000 0.278 169 L C 0.219 177.127 176.870 0.063 0.000 1.088 169 L CA -0.823 54.067 54.840 0.083 0.000 0.899 169 L CB 0.685 42.799 42.059 0.092 0.000 1.277 169 L HN 0.241 nan 8.230 nan 0.000 0.431 170 V N 0.236 120.195 119.914 0.076 0.000 3.139 170 V HA 0.030 4.151 4.120 0.002 0.000 0.307 170 V C 1.386 177.519 176.094 0.065 0.000 1.095 170 V CA -0.215 62.113 62.300 0.046 0.000 1.160 170 V CB 0.929 32.781 31.823 0.049 0.000 1.003 170 V HN 0.796 nan 8.190 nan 0.000 0.489 171 K N 2.274 122.703 120.400 0.048 0.000 2.097 171 K HA -0.085 4.236 4.320 0.002 0.000 0.205 171 K C 0.542 177.192 176.600 0.083 0.000 1.050 171 K CA 1.696 58.019 56.287 0.059 0.000 0.938 171 K CB 0.017 32.542 32.500 0.041 0.000 0.718 171 K HN 1.100 nan 8.250 nan 0.000 0.442 172 N N -2.928 115.823 118.700 0.085 0.000 2.934 172 N HA 0.005 4.747 4.740 0.002 0.000 0.253 172 N C 0.255 175.830 175.510 0.108 0.000 1.466 172 N CA -0.215 52.900 53.050 0.109 0.000 0.858 172 N CB 1.186 39.728 38.487 0.092 0.000 1.459 172 N HN -0.134 nan 8.380 nan 0.000 0.532 173 S N -1.010 114.764 115.700 0.123 0.000 2.383 173 S HA -0.221 4.250 4.470 0.002 0.000 0.229 173 S C 0.787 175.456 174.600 0.114 0.000 1.030 173 S CA 1.448 59.721 58.200 0.121 0.000 1.002 173 S CB -0.638 62.636 63.200 0.124 0.000 0.829 173 S HN 0.590 nan 8.310 nan 0.000 0.467 174 D N 1.417 121.877 120.400 0.099 0.000 2.144 174 D HA -0.116 4.525 4.640 0.002 0.000 0.199 174 D C 2.001 178.343 176.300 0.071 0.000 0.984 174 D CA 1.419 55.472 54.000 0.088 0.000 0.834 174 D CB -0.334 40.513 40.800 0.078 0.000 0.955 174 D HN 0.756 nan 8.370 nan 0.000 0.465 175 E N 0.599 120.835 120.200 0.060 0.000 2.077 175 E HA -0.130 4.221 4.350 0.002 0.000 0.193 175 E C 2.147 178.762 176.600 0.024 0.000 0.989 175 E CA 1.256 57.674 56.400 0.030 0.000 0.800 175 E CB -0.167 29.545 29.700 0.020 0.000 0.746 175 E HN 0.207 nan 8.360 nan 0.000 0.452 176 G N 1.241 110.084 108.800 0.073 0.000 2.421 176 G HA2 -0.232 3.729 3.960 0.002 0.000 0.216 176 G HA3 -0.232 3.729 3.960 0.002 0.000 0.216 176 G C 1.594 176.594 174.900 0.168 0.000 1.171 176 G CA 0.924 46.106 45.100 0.136 0.000 0.775 176 G HN 0.259 nan 8.290 nan 0.000 0.543 177 I N 0.360 121.014 120.570 0.139 0.000 2.163 177 I HA -0.205 3.966 4.170 0.002 0.000 0.243 177 I C 2.970 179.148 176.117 0.102 0.000 1.085 177 I CA 0.995 62.374 61.300 0.133 0.000 1.347 177 I CB -0.206 37.863 38.000 0.114 0.000 1.044 177 I HN 0.117 nan 8.210 nan 0.000 0.408 178 Q N 0.378 120.218 119.800 0.066 0.000 2.124 178 Q HA -0.234 4.108 4.340 0.002 0.000 0.202 178 Q C 2.241 178.257 176.000 0.027 0.000 0.977 178 Q CA 1.457 57.283 55.803 0.039 0.000 0.850 178 Q CB -0.505 28.245 28.738 0.019 0.000 0.901 178 Q HN 0.384 nan 8.270 nan 0.000 0.429 179 R N 0.157 120.657 120.500 -0.000 0.000 2.081 179 R HA -0.072 4.269 4.340 0.002 0.000 0.235 179 R C 2.142 178.517 176.300 0.125 0.000 1.131 179 R CA 0.995 57.054 56.100 -0.067 0.000 0.960 179 R CB -0.365 29.675 30.300 -0.434 0.000 0.856 179 R HN 0.077 nan 8.270 nan 0.000 0.436 180 V N 0.529 120.595 119.914 0.254 0.000 2.515 180 V HA -0.178 3.943 4.120 0.002 0.000 0.250 180 V C 2.107 178.276 176.094 0.126 0.000 1.058 180 V CA 1.532 63.998 62.300 0.277 0.000 1.064 180 V CB -0.349 31.629 31.823 0.259 0.000 0.675 180 V HN 0.304 nan 8.190 nan 0.000 0.461 181 L N 0.274 121.548 121.223 0.085 0.000 2.162 181 L HA -0.055 4.286 4.340 0.002 0.000 0.205 181 L C 2.473 179.361 176.870 0.030 0.000 1.086 181 L CA 1.820 56.684 54.840 0.040 0.000 0.778 181 L CB -0.561 41.519 42.059 0.035 0.000 0.928 181 L HN 0.536 nan 8.230 nan 0.000 0.446 182 T N -4.857 109.718 114.554 0.035 0.000 3.040 182 T HA 0.115 4.466 4.350 0.002 0.000 0.250 182 T C 0.637 175.356 174.700 0.032 0.000 1.058 182 T CA 0.347 62.461 62.100 0.024 0.000 0.988 182 T CB -0.100 68.774 68.868 0.011 0.000 0.993 182 T HN 0.343 nan 8.240 nan 0.000 0.519 183 T N -1.794 112.797 114.554 0.061 0.000 2.787 183 T HA 0.433 4.784 4.350 0.002 0.000 0.297 183 T C -1.721 173.071 174.700 0.153 0.000 1.221 183 T CA -0.786 61.365 62.100 0.085 0.000 1.006 183 T CB 1.528 70.437 68.868 0.068 0.000 1.328 183 T HN -0.156 nan 8.240 nan 0.000 0.509 184 D N 1.034 121.541 120.400 0.177 0.000 2.508 184 D HA 0.293 4.935 4.640 0.002 0.000 0.224 184 D C -1.343 175.188 176.300 0.385 0.000 1.171 184 D CA 0.180 54.334 54.000 0.256 0.000 1.006 184 D CB -0.846 40.080 40.800 0.210 0.000 1.073 184 D HN 0.527 nan 8.370 nan 0.000 0.513 185 Y N 1.137 121.604 120.300 0.279 0.000 2.470 185 Y HA 0.549 5.100 4.550 0.001 0.000 0.341 185 Y C -1.525 174.591 175.900 0.361 0.000 1.021 185 Y CA -1.060 57.197 58.100 0.262 0.000 1.025 185 Y CB 1.543 40.096 38.460 0.155 0.000 1.266 185 Y HN 0.216 nan 8.280 nan 0.000 0.448 186 A N 5.602 128.264 122.820 -0.262 0.000 2.318 186 A HA 0.684 5.005 4.320 0.002 0.000 0.324 186 A C -2.156 175.137 177.584 -0.484 0.000 1.170 186 A CA -0.663 51.271 52.037 -0.172 0.000 0.810 186 A CB 1.128 19.929 19.000 -0.331 0.000 1.198 186 A HN 0.722 nan 8.150 nan 0.000 0.484 187 L N 2.817 123.961 121.223 -0.132 0.000 2.296 187 L HA 0.568 4.910 4.340 0.002 0.000 0.286 187 L C -0.904 175.965 176.870 -0.002 0.000 1.023 187 L CA -0.293 54.525 54.840 -0.037 0.000 0.812 187 L CB 1.121 43.290 42.059 0.183 0.000 1.223 187 L HN 0.628 nan 8.230 nan 0.000 0.421 188 L N 7.233 128.450 121.223 -0.009 0.000 2.283 188 L HA 0.518 4.860 4.340 0.002 0.000 0.287 188 L C 0.073 176.979 176.870 0.059 0.000 1.073 188 L CA 0.144 54.994 54.840 0.016 0.000 0.822 188 L CB 0.457 42.510 42.059 -0.010 0.000 1.186 188 L HN 0.756 nan 8.230 nan 0.000 0.436 189 M N 0.695 120.326 119.600 0.051 0.000 2.622 189 M HA 0.537 5.019 4.480 0.002 0.000 0.276 189 M C -1.187 175.129 176.300 0.027 0.000 1.265 189 M CA -0.947 54.383 55.300 0.050 0.000 0.850 189 M CB 1.896 34.546 32.600 0.083 0.000 1.720 189 M HN 0.198 nan 8.290 nan 0.000 0.465 190 E N 1.396 121.608 120.200 0.020 0.000 2.414 190 E HA 0.084 4.435 4.350 0.002 0.000 0.263 190 E C 0.806 177.437 176.600 0.051 0.000 1.000 190 E CA 0.332 56.732 56.400 -0.001 0.000 0.914 190 E CB 1.009 30.715 29.700 0.010 0.000 0.948 190 E HN 0.833 nan 8.360 nan 0.000 0.444 191 S N 2.168 117.871 115.700 0.005 0.000 2.374 191 S HA -0.273 4.199 4.470 0.002 0.000 0.227 191 S C 1.927 176.592 174.600 0.108 0.000 1.037 191 S CA 1.979 60.200 58.200 0.036 0.000 1.024 191 S CB -0.899 62.288 63.200 -0.022 0.000 0.861 191 S HN 0.709 nan 8.310 nan 0.000 0.456 192 T N 0.100 114.724 114.554 0.116 0.000 2.803 192 T HA -0.042 4.310 4.350 0.002 0.000 0.269 192 T C 1.945 176.953 174.700 0.514 0.000 1.052 192 T CA 1.588 63.824 62.100 0.227 0.000 1.136 192 T CB -0.799 68.186 68.868 0.196 0.000 0.864 192 T HN 0.439 nan 8.240 nan 0.000 0.467 193 S N 0.791 116.754 115.700 0.438 0.000 2.446 193 S HA 0.282 4.753 4.470 0.002 0.000 0.225 193 S C 1.930 176.743 174.600 0.356 0.000 1.016 193 S CA 0.152 58.616 58.200 0.441 0.000 0.943 193 S CB -0.333 63.065 63.200 0.330 0.000 0.786 193 S HN 0.451 nan 8.310 nan 0.000 0.508 194 I N 1.819 122.543 120.570 0.258 0.000 2.315 194 I HA -0.182 3.989 4.170 0.002 0.000 0.248 194 I C 2.265 178.507 176.117 0.207 0.000 1.117 194 I CA 1.202 62.618 61.300 0.192 0.000 1.404 194 I CB -0.329 37.748 38.000 0.129 0.000 1.071 194 I HN 0.368 nan 8.210 nan 0.000 0.419 195 E N 0.010 120.369 120.200 0.266 0.000 2.106 195 E HA -0.255 4.096 4.350 0.002 0.000 0.192 195 E C 2.033 178.833 176.600 0.333 0.000 0.984 195 E CA 1.217 57.780 56.400 0.272 0.000 0.806 195 E CB -0.243 29.626 29.700 0.281 0.000 0.750 195 E HN 0.481 nan 8.360 nan 0.000 0.458 196 Y N 1.611 122.100 120.300 0.314 0.000 2.145 196 Y HA -0.232 4.319 4.550 0.002 0.000 0.286 196 Y C 2.179 178.104 175.900 0.042 0.000 1.145 196 Y CA 1.211 59.362 58.100 0.086 0.000 1.148 196 Y CB -0.277 38.094 38.460 -0.147 0.000 0.981 196 Y HN -0.199 nan 8.280 nan 0.000 0.507 197 V N 0.036 120.018 119.914 0.113 0.000 2.358 197 V HA -0.306 3.815 4.120 0.002 0.000 0.246 197 V C 2.519 178.601 176.094 -0.020 0.000 1.047 197 V CA 2.463 64.775 62.300 0.019 0.000 1.035 197 V CB -1.465 30.435 31.823 0.128 0.000 0.658 197 V HN 0.684 nan 8.190 nan 0.000 0.452 198 T N -1.936 112.638 114.554 0.033 0.000 2.962 198 T HA -0.270 4.081 4.350 0.002 0.000 0.270 198 T C 1.752 176.448 174.700 -0.008 0.000 1.088 198 T CA 1.617 63.730 62.100 0.023 0.000 1.127 198 T CB -0.282 68.617 68.868 0.051 0.000 0.883 198 T HN 0.532 nan 8.240 nan 0.000 0.493 199 Q N 0.488 120.269 119.800 -0.032 0.000 2.311 199 Q HA 0.098 4.439 4.340 0.002 0.000 0.203 199 Q C 2.070 178.012 176.000 -0.098 0.000 0.954 199 Q CA 0.490 56.266 55.803 -0.046 0.000 0.885 199 Q CB 0.111 28.834 28.738 -0.026 0.000 0.963 199 Q HN 0.518 nan 8.270 nan 0.000 0.471 200 R N -0.302 120.103 120.500 -0.157 0.000 2.362 200 R HA 0.209 4.550 4.340 0.002 0.000 0.227 200 R C -0.288 175.960 176.300 -0.087 0.000 0.905 200 R CA 0.048 56.052 56.100 -0.160 0.000 1.067 200 R CB 0.680 30.812 30.300 -0.281 0.000 1.078 200 R HN 0.061 nan 8.270 nan 0.000 0.516 201 N N 0.098 118.763 118.700 -0.058 0.000 2.707 201 N HA 0.073 4.814 4.740 0.002 0.000 0.249 201 N C -0.316 175.184 175.510 -0.018 0.000 1.299 201 N CA -0.196 52.837 53.050 -0.028 0.000 0.769 201 N CB 1.419 39.898 38.487 -0.013 0.000 1.236 201 N HN 0.039 nan 8.380 nan 0.000 0.524 202 c N 0.517 119.105 118.600 -0.019 0.000 2.443 202 c HA -0.073 4.498 4.570 0.002 0.000 0.290 202 c C 2.090 176.173 174.090 -0.011 0.000 1.476 202 c CA 0.354 56.676 56.329 -0.012 0.000 1.772 202 c CB -1.298 41.206 42.510 -0.011 0.000 1.714 202 c HN 0.663 nan 8.230 nan 0.000 0.562 203 N N 0.483 119.174 118.700 -0.015 0.000 2.353 203 N HA 0.066 4.807 4.740 0.002 0.000 0.185 203 N C 0.250 175.742 175.510 -0.030 0.000 1.098 203 N CA 0.392 53.428 53.050 -0.024 0.000 0.872 203 N CB -0.020 38.450 38.487 -0.028 0.000 0.970 203 N HN 0.431 nan 8.380 nan 0.000 0.467 204 L N -0.537 120.678 121.223 -0.014 0.000 2.332 204 L HA 0.594 4.936 4.340 0.002 0.000 0.269 204 L C 0.150 177.030 176.870 0.017 0.000 1.016 204 L CA -0.622 54.216 54.840 -0.003 0.000 0.809 204 L CB 1.853 43.923 42.059 0.019 0.000 1.280 204 L HN -0.026 nan 8.230 nan 0.000 0.447 205 T N -0.366 114.211 114.554 0.040 0.000 2.786 205 T HA 0.157 4.508 4.350 0.002 0.000 0.316 205 T C -1.589 173.157 174.700 0.077 0.000 1.503 205 T CA -0.555 61.577 62.100 0.053 0.000 1.019 205 T CB 1.941 70.836 68.868 0.044 0.000 1.415 205 T HN 0.645 nan 8.240 nan 0.000 0.496 206 Q N 2.396 122.236 119.800 0.068 0.000 2.261 206 Q HA 0.508 4.849 4.340 0.002 0.000 0.252 206 Q C -0.757 175.280 176.000 0.062 0.000 0.915 206 Q CA -0.697 55.145 55.803 0.066 0.000 0.915 206 Q CB 0.563 29.332 28.738 0.052 0.000 1.204 206 Q HN 0.522 nan 8.270 nan 0.000 0.421 207 I N 3.981 124.586 120.570 0.058 0.000 2.321 207 I HA 0.387 4.559 4.170 0.002 0.000 0.291 207 I C 0.961 177.089 176.117 0.018 0.000 0.998 207 I CA 0.676 62.002 61.300 0.043 0.000 1.227 207 I CB 0.056 38.074 38.000 0.029 0.000 1.368 207 I HN 0.978 nan 8.210 nan 0.000 0.466 208 G N 5.100 113.910 108.800 0.017 0.000 2.697 208 G HA2 -0.072 3.889 3.960 0.002 0.000 0.240 208 G HA3 -0.072 3.889 3.960 0.002 0.000 0.240 208 G C 0.113 175.017 174.900 0.008 0.000 1.346 208 G CA -0.237 44.869 45.100 0.011 0.000 0.887 208 G HN 0.993 nan 8.290 nan 0.000 0.569 209 G N -1.831 106.971 108.800 0.003 0.000 2.828 209 G HA2 0.693 4.655 3.960 0.002 0.000 0.244 209 G HA3 0.693 4.655 3.960 0.002 0.000 0.244 209 G C -0.521 174.366 174.900 -0.022 0.000 1.365 209 G CA -0.664 44.432 45.100 -0.007 0.000 1.041 209 G HN 0.911 nan 8.290 nan 0.000 0.560 210 L N 0.505 121.704 121.223 -0.040 0.000 2.367 210 L HA 0.272 4.614 4.340 0.002 0.000 0.275 210 L C 1.590 178.414 176.870 -0.077 0.000 1.129 210 L CA 0.029 54.824 54.840 -0.075 0.000 0.839 210 L CB 1.345 43.348 42.059 -0.094 0.000 1.133 210 L HN 0.572 nan 8.230 nan 0.000 0.453 211 I N -1.091 119.405 120.570 -0.124 0.000 3.793 211 I HA 0.278 4.449 4.170 0.002 0.000 0.315 211 I C -0.270 175.751 176.117 -0.160 0.000 1.275 211 I CA 0.081 61.319 61.300 -0.104 0.000 1.214 211 I CB -0.054 37.862 38.000 -0.140 0.000 1.018 211 I HN 0.621 nan 8.210 nan 0.000 0.439 212 D N 0.107 120.368 120.400 -0.231 0.000 2.692 212 D HA 0.345 4.986 4.640 0.002 0.000 0.290 212 D C -1.206 174.978 176.300 -0.193 0.000 1.281 212 D CA -0.563 53.309 54.000 -0.213 0.000 0.804 212 D CB 1.627 42.216 40.800 -0.351 0.000 1.331 212 D HN -0.085 nan 8.370 nan 0.000 0.432 213 S N -0.702 114.900 115.700 -0.162 0.000 2.733 213 S HA 0.640 5.111 4.470 0.002 0.000 0.294 213 S C -1.163 173.332 174.600 -0.175 0.000 1.149 213 S CA -0.643 57.459 58.200 -0.163 0.000 1.034 213 S CB 0.383 63.511 63.200 -0.121 0.000 1.015 213 S HN 0.465 nan 8.310 nan 0.000 0.486 214 K N 2.010 122.274 120.400 -0.226 0.000 2.213 214 K HA 0.849 5.170 4.320 0.002 0.000 0.254 214 K C -0.261 176.146 176.600 -0.322 0.000 1.062 214 K CA -1.289 54.848 56.287 -0.249 0.000 0.884 214 K CB 1.419 33.764 32.500 -0.260 0.000 1.437 214 K HN 0.602 nan 8.250 nan 0.000 0.464 215 G N -0.111 108.472 108.800 -0.361 0.000 2.690 215 G HA2 0.539 4.500 3.960 0.002 0.000 0.291 215 G HA3 0.539 4.500 3.960 0.002 0.000 0.291 215 G C -1.952 172.676 174.900 -0.453 0.000 1.403 215 G CA -0.421 44.416 45.100 -0.438 0.000 0.864 215 G HN 0.235 nan 8.290 nan 0.000 0.480 216 Y N -0.279 119.722 120.300 -0.499 0.000 2.334 216 Y HA 0.709 5.260 4.550 0.002 0.000 0.328 216 Y C 0.883 176.345 175.900 -0.730 0.000 1.130 216 Y CA -0.757 56.982 58.100 -0.600 0.000 1.163 216 Y CB 2.120 40.122 38.460 -0.763 0.000 1.207 216 Y HN 0.749 nan 8.280 nan 0.000 0.471 217 G N 0.785 109.548 108.800 -0.061 0.000 2.672 217 G HA2 0.529 4.491 3.960 0.002 0.000 0.292 217 G HA3 0.529 4.491 3.960 0.002 0.000 0.292 217 G C -1.758 173.452 174.900 0.517 0.000 1.375 217 G CA -0.869 44.361 45.100 0.216 0.000 0.890 217 G HN 0.412 nan 8.290 nan 0.000 0.476 218 V N 0.594 120.798 119.914 0.483 0.000 2.555 218 V HA 0.509 4.630 4.120 0.002 0.000 0.286 218 V C 1.230 177.429 176.094 0.174 0.000 1.044 218 V CA 0.294 62.776 62.300 0.305 0.000 1.026 218 V CB 1.022 32.960 31.823 0.192 0.000 0.981 218 V HN 0.917 nan 8.190 nan 0.000 0.480 219 G N 3.382 112.207 108.800 0.041 0.000 2.377 219 G HA2 0.647 4.608 3.960 0.002 0.000 0.299 219 G HA3 0.647 4.608 3.960 0.002 0.000 0.299 219 G C -0.151 174.639 174.900 -0.184 0.000 1.150 219 G CA 0.058 45.038 45.100 -0.200 0.000 0.847 219 G HN 0.902 nan 8.290 nan 0.000 0.501 220 T N -0.108 114.303 114.554 -0.239 0.000 2.868 220 T HA 0.673 5.024 4.350 0.002 0.000 0.306 220 T C -3.213 171.373 174.700 -0.191 0.000 1.224 220 T CA -1.690 60.317 62.100 -0.155 0.000 1.012 220 T CB 2.459 71.293 68.868 -0.058 0.000 1.221 220 T HN 0.249 nan 8.240 nan 0.000 0.499 221 P HA 0.313 nan 4.420 nan 0.000 0.272 221 P C -0.039 177.203 177.300 -0.097 0.000 1.230 221 P CA -0.573 62.427 63.100 -0.167 0.000 0.788 221 P CB 0.270 31.901 31.700 -0.115 0.000 0.949 222 I N 1.188 121.687 120.570 -0.119 0.000 2.775 222 I HA 0.031 4.202 4.170 0.002 0.000 0.290 222 I C 1.659 177.772 176.117 -0.006 0.000 1.203 222 I CA 1.301 62.559 61.300 -0.071 0.000 1.433 222 I CB -0.649 37.305 38.000 -0.076 0.000 1.354 222 I HN 0.729 nan 8.210 nan 0.000 0.579 223 G N 3.837 112.634 108.800 -0.005 0.000 2.176 223 G HA2 -0.286 3.675 3.960 0.002 0.000 0.253 223 G HA3 -0.286 3.675 3.960 0.002 0.000 0.253 223 G C 0.460 175.370 174.900 0.017 0.000 0.979 223 G CA 0.286 45.391 45.100 0.009 0.000 0.641 223 G HN 0.695 nan 8.290 nan 0.000 0.530 224 S N 1.520 117.238 115.700 0.031 0.000 2.533 224 S HA 0.470 4.941 4.470 0.002 0.000 0.282 224 S C 0.210 174.826 174.600 0.027 0.000 1.304 224 S CA -0.263 57.971 58.200 0.056 0.000 1.063 224 S CB 1.236 64.495 63.200 0.097 0.000 0.881 224 S HN 0.251 nan 8.310 nan 0.000 0.493 225 P HA -0.040 nan 4.420 nan 0.000 0.225 225 P C 0.545 177.783 177.300 -0.104 0.000 1.156 225 P CA 0.850 63.887 63.100 -0.105 0.000 0.787 225 P CB -0.048 31.530 31.700 -0.202 0.000 0.802 226 Y N 0.332 120.622 120.300 -0.016 0.000 2.421 226 Y HA -0.054 4.497 4.550 0.002 0.000 0.292 226 Y C 2.932 178.838 175.900 0.010 0.000 1.136 226 Y CA 0.799 58.892 58.100 -0.011 0.000 1.255 226 Y CB -0.676 37.744 38.460 -0.066 0.000 0.991 226 Y HN -0.139 nan 8.280 nan 0.000 0.552 227 R N 0.804 121.389 120.500 0.142 0.000 2.070 227 R HA -0.166 4.175 4.340 0.002 0.000 0.233 227 R C 1.273 177.629 176.300 0.094 0.000 1.137 227 R CA 2.031 58.193 56.100 0.103 0.000 0.945 227 R CB -0.495 29.843 30.300 0.063 0.000 0.845 227 R HN 0.284 nan 8.270 nan 0.000 0.430 228 D N 0.526 120.966 120.400 0.066 0.000 2.178 228 D HA -0.121 4.520 4.640 0.002 0.000 0.201 228 D C 1.795 178.135 176.300 0.068 0.000 0.980 228 D CA 0.869 54.904 54.000 0.058 0.000 0.842 228 D CB 0.058 40.878 40.800 0.034 0.000 0.948 228 D HN 0.103 nan 8.370 nan 0.000 0.472 229 K N 0.475 120.921 120.400 0.076 0.000 2.155 229 K HA 0.053 4.374 4.320 0.002 0.000 0.203 229 K C 2.231 178.906 176.600 0.126 0.000 1.052 229 K CA 0.155 56.497 56.287 0.092 0.000 0.948 229 K CB -0.084 32.472 32.500 0.094 0.000 0.728 229 K HN 0.289 nan 8.250 nan 0.000 0.448 230 I N 0.725 121.384 120.570 0.149 0.000 2.439 230 I HA -0.192 3.979 4.170 0.002 0.000 0.251 230 I C 1.869 178.064 176.117 0.130 0.000 1.139 230 I CA 0.951 62.342 61.300 0.152 0.000 1.438 230 I CB -0.338 37.757 38.000 0.159 0.000 1.085 230 I HN 0.092 nan 8.210 nan 0.000 0.427 231 T N 1.507 116.133 114.554 0.120 0.000 2.746 231 T HA -0.113 4.238 4.350 0.002 0.000 0.267 231 T C 1.961 176.717 174.700 0.093 0.000 1.039 231 T CA 1.146 63.312 62.100 0.111 0.000 1.142 231 T CB -0.048 68.877 68.868 0.094 0.000 0.866 231 T HN 0.114 nan 8.240 nan 0.000 0.444 232 I N 1.567 122.185 120.570 0.080 0.000 2.286 232 I HA -0.080 4.091 4.170 0.002 0.000 0.248 232 I C 2.835 178.992 176.117 0.067 0.000 1.115 232 I CA 0.946 62.286 61.300 0.066 0.000 1.392 232 I CB -1.571 36.463 38.000 0.056 0.000 1.065 232 I HN 0.182 nan 8.210 nan 0.000 0.418 233 A N 0.950 123.817 122.820 0.078 0.000 1.930 233 A HA -0.109 4.213 4.320 0.002 0.000 0.217 233 A C 2.357 179.981 177.584 0.067 0.000 1.175 233 A CA 1.051 53.128 52.037 0.067 0.000 0.627 233 A CB -0.620 18.425 19.000 0.075 0.000 0.815 233 A HN 0.349 nan 8.150 nan 0.000 0.443 234 I N -0.683 119.941 120.570 0.091 0.000 2.286 234 I HA -0.212 3.959 4.170 0.002 0.000 0.248 234 I C 2.395 178.571 176.117 0.099 0.000 1.115 234 I CA 1.101 62.468 61.300 0.111 0.000 1.392 234 I CB -0.234 37.868 38.000 0.170 0.000 1.065 234 I HN 0.397 nan 8.210 nan 0.000 0.418 235 L N 0.614 121.887 121.223 0.084 0.000 2.141 235 L HA -0.224 4.117 4.340 0.002 0.000 0.209 235 L C 2.462 179.366 176.870 0.056 0.000 1.094 235 L CA 1.780 56.660 54.840 0.068 0.000 0.763 235 L CB -0.752 41.341 42.059 0.057 0.000 0.908 235 L HN 0.244 nan 8.230 nan 0.000 0.437 236 Q N -1.134 118.697 119.800 0.051 0.000 2.079 236 Q HA -0.192 4.150 4.340 0.002 0.000 0.200 236 Q C 2.168 178.194 176.000 0.042 0.000 0.974 236 Q CA 1.482 57.309 55.803 0.041 0.000 0.840 236 Q CB -0.071 28.688 28.738 0.035 0.000 0.898 236 Q HN 0.464 nan 8.270 nan 0.000 0.430 237 L N 1.316 122.567 121.223 0.047 0.000 2.046 237 L HA -0.242 4.099 4.340 0.002 0.000 0.208 237 L C 2.568 179.477 176.870 0.065 0.000 1.077 237 L CA 2.120 56.988 54.840 0.047 0.000 0.747 237 L CB -0.855 41.229 42.059 0.041 0.000 0.896 237 L HN 0.424 nan 8.230 nan 0.000 0.432 238 Q N -1.180 118.666 119.800 0.077 0.000 2.083 238 Q HA -0.178 4.163 4.340 0.002 0.000 0.198 238 Q C 1.733 177.768 176.000 0.059 0.000 0.969 238 Q CA 1.466 57.318 55.803 0.082 0.000 0.838 238 Q CB -0.567 28.222 28.738 0.086 0.000 0.900 238 Q HN 0.520 nan 8.270 nan 0.000 0.436 239 E N 1.187 121.415 120.200 0.047 0.000 2.204 239 E HA -0.159 4.192 4.350 0.002 0.000 0.195 239 E C 1.634 178.253 176.600 0.032 0.000 0.990 239 E CA 1.175 57.595 56.400 0.034 0.000 0.821 239 E CB 0.062 29.780 29.700 0.029 0.000 0.750 239 E HN 0.550 nan 8.360 nan 0.000 0.477 240 E N -0.524 119.699 120.200 0.038 0.000 2.481 240 E HA 0.013 4.364 4.350 0.002 0.000 0.195 240 E C 1.139 177.769 176.600 0.049 0.000 1.047 240 E CA 0.349 56.771 56.400 0.037 0.000 0.867 240 E CB 0.442 30.162 29.700 0.033 0.000 0.858 240 E HN 0.380 nan 8.360 nan 0.000 0.513 241 G N 1.747 110.586 108.800 0.065 0.000 2.176 241 G HA2 -0.292 3.669 3.960 0.002 0.000 0.253 241 G HA3 -0.292 3.669 3.960 0.002 0.000 0.253 241 G C 1.090 176.068 174.900 0.130 0.000 0.979 241 G CA 0.491 45.651 45.100 0.100 0.000 0.641 241 G HN 0.063 nan 8.290 nan 0.000 0.530 242 K N 0.211 120.664 120.400 0.089 0.000 2.063 242 K HA 0.083 4.404 4.320 0.002 0.000 0.208 242 K C 2.610 179.263 176.600 0.089 0.000 1.048 242 K CA 1.422 57.751 56.287 0.069 0.000 0.928 242 K CB -0.473 32.048 32.500 0.035 0.000 0.713 242 K HN 0.532 nan 8.250 nan 0.000 0.442 243 L N 0.020 121.314 121.223 0.119 0.000 2.131 243 L HA -0.210 4.131 4.340 0.002 0.000 0.210 243 L C 2.604 179.608 176.870 0.223 0.000 1.092 243 L CA 1.313 56.255 54.840 0.171 0.000 0.759 243 L CB -0.535 41.647 42.059 0.205 0.000 0.903 243 L HN 0.283 nan 8.230 nan 0.000 0.435 244 H N 0.055 119.189 119.070 0.107 0.000 2.363 244 H HA -0.117 4.440 4.556 0.002 0.000 0.301 244 H C 2.286 177.678 175.328 0.107 0.000 1.074 244 H CA 1.587 57.691 56.048 0.094 0.000 1.354 244 H CB 0.034 29.832 29.762 0.059 0.000 1.397 244 H HN 0.111 nan 8.280 nan 0.000 0.516 245 M N -0.573 119.035 119.600 0.013 0.000 2.108 245 M HA -0.197 4.285 4.480 0.002 0.000 0.261 245 M C 2.357 178.661 176.300 0.006 0.000 1.066 245 M CA 1.944 57.216 55.300 -0.046 0.000 1.107 245 M CB -0.207 32.406 32.600 0.021 0.000 1.356 245 M HN 0.352 nan 8.290 nan 0.000 0.406 246 M N -0.495 119.166 119.600 0.100 0.000 2.159 246 M HA -0.195 4.286 4.480 0.002 0.000 0.263 246 M C 2.196 178.799 176.300 0.506 0.000 1.063 246 M CA 1.454 56.897 55.300 0.239 0.000 1.110 246 M CB -0.345 32.276 32.600 0.034 0.000 1.374 246 M HN 0.027 nan 8.290 nan 0.000 0.411 247 K N 0.602 121.243 120.400 0.400 0.000 2.025 247 K HA -0.127 4.194 4.320 0.002 0.000 0.207 247 K C 1.801 178.579 176.600 0.297 0.000 1.049 247 K CA 1.373 57.860 56.287 0.334 0.000 0.933 247 K CB -0.089 32.440 32.500 0.048 0.000 0.714 247 K HN 0.152 nan 8.250 nan 0.000 0.438 248 E N 0.617 120.847 120.200 0.049 0.000 2.110 248 E HA -0.202 4.149 4.350 0.002 0.000 0.193 248 E C 1.875 178.505 176.600 0.051 0.000 0.988 248 E CA 1.030 57.431 56.400 0.002 0.000 0.804 248 E CB -0.087 29.498 29.700 -0.192 0.000 0.745 248 E HN 0.407 nan 8.360 nan 0.000 0.458 249 K N -0.216 120.186 120.400 0.003 0.000 2.025 249 K HA -0.149 4.172 4.320 0.002 0.000 0.207 249 K C 1.726 178.148 176.600 -0.297 0.000 1.049 249 K CA 1.304 57.462 56.287 -0.216 0.000 0.933 249 K CB -0.126 32.146 32.500 -0.380 0.000 0.714 249 K HN 0.081 nan 8.250 nan 0.000 0.438 250 W N -0.973 120.466 121.300 0.232 0.000 2.863 250 W HA 0.088 4.749 4.660 0.002 0.000 0.258 250 W C 1.306 177.862 176.519 0.061 0.000 1.298 250 W CA -0.569 56.844 57.345 0.113 0.000 1.451 250 W CB 0.178 29.656 29.460 0.030 0.000 1.107 250 W HN 0.144 nan 8.180 nan 0.000 0.641 251 W N 0.993 122.441 121.300 0.246 0.000 3.239 251 W HA 0.259 4.920 4.660 0.002 0.000 0.348 251 W C 0.859 177.456 176.519 0.130 0.000 1.183 251 W CA -0.560 56.935 57.345 0.251 0.000 1.819 251 W CB -0.239 29.329 29.460 0.181 0.000 1.091 251 W HN -0.385 nan 8.180 nan 0.000 0.629 252 R N 0.735 121.363 120.500 0.213 0.000 2.679 252 R HA 0.354 4.695 4.340 0.002 0.000 0.268 252 R C 0.430 176.760 176.300 0.050 0.000 1.044 252 R CA 1.232 57.389 56.100 0.095 0.000 1.105 252 R CB 0.398 30.706 30.300 0.013 0.000 0.989 252 R HN 0.099 nan 8.270 nan 0.000 0.447 253 G N 1.877 110.696 108.800 0.033 0.000 2.317 253 G HA2 0.017 3.978 3.960 0.002 0.000 0.293 253 G HA3 0.017 3.978 3.960 0.002 0.000 0.293 253 G C -1.834 173.071 174.900 0.008 0.000 1.287 253 G CA -0.894 44.208 45.100 0.002 0.000 0.850 253 G HN 0.583 nan 8.290 nan 0.000 0.515 254 N N 0.220 118.918 118.700 -0.004 0.000 2.443 254 N HA 0.542 5.283 4.740 0.002 0.000 0.295 254 N C 0.902 176.413 175.510 0.002 0.000 1.076 254 N CA 0.219 53.270 53.050 0.001 0.000 0.919 254 N CB 1.847 40.331 38.487 -0.004 0.000 1.176 254 N HN 0.900 nan 8.380 nan 0.000 0.487 255 G N 0.260 109.067 108.800 0.011 0.000 2.379 255 G HA2 -0.020 3.941 3.960 0.002 0.000 0.287 255 G HA3 -0.020 3.941 3.960 0.002 0.000 0.287 255 G C -0.482 174.421 174.900 0.005 0.000 1.422 255 G CA 0.100 45.208 45.100 0.013 0.000 1.081 255 G HN 0.615 nan 8.290 nan 0.000 0.569 256 c N 2.265 120.869 118.600 0.007 0.000 2.621 256 c HA 0.599 5.171 4.570 0.002 0.000 0.272 256 c C -1.532 172.561 174.090 0.004 0.000 1.119 256 c CA -0.828 55.502 56.329 0.002 0.000 1.593 256 c CB -0.701 41.810 42.510 0.003 0.000 1.749 256 c HN 0.734 nan 8.230 nan 0.000 0.420 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 63.102 63.100 0.003 0.000 0.800 257 P CB 0.000 31.703 31.700 0.004 0.000 0.726